Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9796. 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 15-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Al der\Final Reaction\ENDO\endotsbernyv2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine, ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.48731 0.47687 -1.14518 C 2.39574 -0.886 -1.00871 C 1.39974 -1.38427 0.13885 C 2.20361 -0.66891 1.36193 C 1.9483 0.93211 1.27756 C 1.48176 1.27893 -0.19965 H 1.43909 -2.45219 0.19264 H 2.91255 -1.54787 -1.67184 H 3.11915 0.9284 -1.88125 H 1.87497 -1.00466 2.32327 H 3.24646 -0.87513 1.24014 H 1.08508 1.22958 1.83548 H 2.81796 1.41033 1.67744 H 1.58306 2.3187 -0.43102 C -0.47479 -0.75017 -0.15108 C -0.42371 0.68213 -0.31384 C -1.9672 1.18518 -0.38981 O -2.89697 0.04993 -0.06807 H -0.53017 -0.54937 0.89845 H -0.47638 0.74034 0.75328 C -2.03488 -1.17851 -0.12217 O -2.43135 -2.37277 -0.13347 O -2.29804 2.36581 -0.67304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3727 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5964 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5991 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.6291 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.0 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.6234 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.07 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5875 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.07 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.07 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.0 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4424 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.07 calculate D2E/DX2 analytically ! ! R19 R(15,21) 1.6181 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.6252 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.07 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.5023 calculate D2E/DX2 analytically ! ! R23 R(17,23) 1.2584 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.5017 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.2584 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.4477 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.7848 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 124.568 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.976 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.352 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 123.5613 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 95.4288 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 108.9142 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 112.3922 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 112.4813 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 115.6015 calculate D2E/DX2 analytically ! ! A12 A(7,3,15) 110.9892 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 108.4479 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 112.6558 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 108.1106 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 107.9292 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 109.7197 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 109.9453 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 108.061 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 111.9587 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 107.0691 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 100.7992 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 119.2734 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 109.6686 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 104.8486 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 107.4887 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 114.6061 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 112.6865 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 105.5413 calculate D2E/DX2 analytically ! ! A30 A(14,6,16) 111.5812 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 107.337 calculate D2E/DX2 analytically ! ! A32 A(3,15,19) 88.041 calculate D2E/DX2 analytically ! ! A33 A(3,15,21) 144.8008 calculate D2E/DX2 analytically ! ! A34 A(16,15,19) 85.7658 calculate D2E/DX2 analytically ! ! A35 A(16,15,21) 107.3988 calculate D2E/DX2 analytically ! ! A36 A(19,15,21) 88.9826 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 108.8809 calculate D2E/DX2 analytically ! ! A38 A(6,16,17) 144.6023 calculate D2E/DX2 analytically ! ! A39 A(6,16,20) 88.4945 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 106.2007 calculate D2E/DX2 analytically ! ! A41 A(15,16,20) 86.5455 calculate D2E/DX2 analytically ! ! A42 A(17,16,20) 89.0277 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 110.1138 calculate D2E/DX2 analytically ! ! A44 A(16,17,23) 123.4096 calculate D2E/DX2 analytically ! ! A45 A(18,17,23) 126.4754 calculate D2E/DX2 analytically ! ! A46 A(17,18,21) 104.7828 calculate D2E/DX2 analytically ! ! A47 A(15,21,18) 109.7301 calculate D2E/DX2 analytically ! ! A48 A(15,21,22) 123.6993 calculate D2E/DX2 analytically ! ! A49 A(18,21,22) 126.5683 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -4.7083 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 171.5974 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -179.7966 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) -3.4909 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 63.7818 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) -176.0934 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -51.4505 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,5) -121.2888 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,14) -1.164 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,16) 123.4789 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -61.24 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -177.2542 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 59.3313 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 122.5461 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) 6.532 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -116.8826 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 72.9704 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -167.6304 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) -45.9333 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) -173.9679 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,10) -54.5687 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,11) 67.1284 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) -45.0547 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) 74.3446 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,11) -163.9583 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -53.4219 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,19) -138.3693 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,21) 136.1796 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 54.6904 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,19) -30.257 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,21) -115.7081 calculate D2E/DX2 analytically ! ! D32 D(7,3,15,16) -175.6689 calculate D2E/DX2 analytically ! ! D33 D(7,3,15,19) 99.3837 calculate D2E/DX2 analytically ! ! D34 D(7,3,15,21) 13.9326 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -20.306 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,12) 89.8131 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -149.9598 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -142.6309 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,12) -32.5118 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 87.7153 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,6) 97.5776 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,12) -152.3033 calculate D2E/DX2 analytically ! ! D43 D(11,4,5,13) -32.0762 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -45.5794 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,14) -162.182 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 75.8092 calculate D2E/DX2 analytically ! ! D47 D(12,5,6,1) -163.1352 calculate D2E/DX2 analytically ! ! D48 D(12,5,6,14) 80.2622 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,16) -41.7466 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 76.8822 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,14) -39.7204 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) -161.7292 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,15) 50.7325 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,17) -137.2371 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,20) 136.5638 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,15) -64.0969 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,17) 107.9335 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,20) 21.7344 calculate D2E/DX2 analytically ! ! D59 D(14,6,16,15) 173.1849 calculate D2E/DX2 analytically ! ! D60 D(14,6,16,17) -14.7847 calculate D2E/DX2 analytically ! ! D61 D(14,6,16,20) -100.9838 calculate D2E/DX2 analytically ! ! D62 D(3,15,16,6) 1.0274 calculate D2E/DX2 analytically ! ! D63 D(3,15,16,17) -174.1752 calculate D2E/DX2 analytically ! ! D64 D(3,15,16,20) -86.1948 calculate D2E/DX2 analytically ! ! D65 D(19,15,16,6) 87.6438 calculate D2E/DX2 analytically ! ! D66 D(19,15,16,17) -87.5588 calculate D2E/DX2 analytically ! ! D67 D(19,15,16,20) 0.4216 calculate D2E/DX2 analytically ! ! D68 D(21,15,16,6) 175.2449 calculate D2E/DX2 analytically ! ! D69 D(21,15,16,17) 0.0423 calculate D2E/DX2 analytically ! ! D70 D(21,15,16,20) 88.0226 calculate D2E/DX2 analytically ! ! D71 D(3,15,21,18) 162.1004 calculate D2E/DX2 analytically ! ! D72 D(3,15,21,22) -17.375 calculate D2E/DX2 analytically ! ! D73 D(16,15,21,18) -8.2949 calculate D2E/DX2 analytically ! ! D74 D(16,15,21,22) 172.2297 calculate D2E/DX2 analytically ! ! D75 D(19,15,21,18) 76.9469 calculate D2E/DX2 analytically ! ! D76 D(19,15,21,22) -102.5284 calculate D2E/DX2 analytically ! ! D77 D(6,16,17,18) -163.91 calculate D2E/DX2 analytically ! ! D78 D(6,16,17,23) 15.7111 calculate D2E/DX2 analytically ! ! D79 D(15,16,17,18) 8.2381 calculate D2E/DX2 analytically ! ! D80 D(15,16,17,23) -172.1408 calculate D2E/DX2 analytically ! ! D81 D(20,16,17,18) -77.8807 calculate D2E/DX2 analytically ! ! D82 D(20,16,17,23) 101.7404 calculate D2E/DX2 analytically ! ! D83 D(16,17,18,21) -13.0515 calculate D2E/DX2 analytically ! ! D84 D(23,17,18,21) 167.3419 calculate D2E/DX2 analytically ! ! D85 D(17,18,21,15) 13.0175 calculate D2E/DX2 analytically ! ! D86 D(17,18,21,22) -167.526 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 2.487307 0.476871 -1.145179 2 6 0 2.395738 -0.885997 -1.008711 3 6 0 1.399741 -1.384270 0.138850 4 6 0 2.203605 -0.668910 1.361926 5 6 0 1.948300 0.932113 1.277562 6 6 0 1.481756 1.278934 -0.199652 7 1 0 1.439093 -2.452192 0.192636 8 1 0 2.912545 -1.547870 -1.671836 9 1 0 3.119148 0.928399 -1.881250 10 1 0 1.874974 -1.004661 2.323265 11 1 0 3.246459 -0.875125 1.240143 12 1 0 1.085083 1.229577 1.835479 13 1 0 2.817957 1.410332 1.677440 14 1 0 1.583056 2.318697 -0.431022 15 6 0 -0.474788 -0.750170 -0.151084 16 6 0 -0.423708 0.682135 -0.313839 17 6 0 -1.967198 1.185180 -0.389812 18 8 0 -2.896974 0.049930 -0.068073 19 1 0 -0.530170 -0.549375 0.898447 20 1 0 -0.476381 0.740341 0.753277 21 6 0 -2.034883 -1.178510 -0.122168 22 8 0 -2.431354 -2.372768 -0.133466 23 8 0 -2.298042 2.365812 -0.673042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372741 0.000000 3 C 2.509059 1.599120 0.000000 4 C 2.771079 2.388297 1.629065 0.000000 5 C 2.523380 2.955126 2.638789 1.623444 0.000000 6 C 1.596390 2.485330 2.685882 2.598786 1.587485 7 H 3.386431 2.193484 1.070000 2.265351 3.590247 8 H 2.134893 1.070000 2.365149 3.237110 3.972283 9 H 1.070000 2.139317 3.519318 3.729317 3.368826 10 H 3.820994 3.374514 2.267514 1.070000 2.202264 11 H 2.844990 2.404411 2.209625 1.070000 2.225472 12 H 3.378923 3.779271 3.132052 2.253796 1.070000 13 H 2.991298 3.559046 3.491189 2.190942 1.070000 14 H 2.172559 3.356224 3.751042 3.539144 2.230533 15 C 3.356764 2.998982 2.000000 3.077270 3.277569 16 C 3.034348 3.300175 2.792833 3.396511 2.867310 17 C 4.573281 4.869088 4.268235 4.888950 4.263251 18 O 5.507533 5.456515 4.534479 5.345796 5.105454 19 H 3.786127 3.508775 2.235753 2.775361 2.912276 20 H 3.529447 3.741476 2.900228 3.088489 2.488117 21 C 4.923113 4.527905 3.450667 4.519625 4.720140 22 O 5.773841 5.126145 3.965926 5.159669 5.665211 23 O 5.166293 5.720009 5.328779 5.797885 4.887922 6 7 8 9 10 6 C 0.000000 7 H 3.751934 0.000000 8 H 3.493609 2.542659 0.000000 9 H 2.373120 4.307201 2.493681 0.000000 10 H 3.425571 2.612455 4.163228 4.791935 0.000000 11 H 3.134830 2.617438 3.007276 3.607215 1.752399 12 H 2.074016 4.047182 4.832710 4.247611 2.419439 13 H 2.307851 4.361766 4.469627 3.603784 2.671797 14 H 1.070000 4.813632 4.272879 2.528966 4.326202 15 C 2.819164 2.584175 3.797767 4.327521 3.421776 16 C 2.000000 3.681107 4.236468 3.881913 3.883753 17 C 3.455464 5.017224 5.738034 5.306716 5.188302 18 O 4.549839 5.012989 6.235025 6.344528 5.440786 19 H 2.931958 2.827876 4.410854 4.819549 2.832334 20 H 2.243313 3.765053 4.754146 4.461381 3.322464 21 C 4.290895 3.713472 5.197590 5.839303 4.614906 22 O 5.352732 3.884973 5.621770 6.690330 5.143123 23 O 3.961348 6.158632 6.592778 5.733400 6.144267 11 12 13 14 15 11 H 0.000000 12 H 3.075019 0.000000 13 H 2.366043 1.749429 0.000000 14 H 3.969912 2.563432 2.606860 0.000000 15 C 3.974771 3.209210 4.342055 3.705540 0.000000 16 C 4.279024 2.682482 3.873481 2.592136 1.442427 17 C 5.838136 3.777606 5.217465 3.727044 2.455577 18 O 6.348931 4.568572 6.128454 5.034848 2.552261 19 H 3.806022 2.579097 3.956923 3.802505 1.070000 20 H 4.087335 1.961805 3.486492 2.852201 1.743415 21 C 5.462647 4.400620 5.787119 5.041361 1.618088 22 O 6.030531 5.405457 6.719115 6.181737 2.541906 23 O 6.701153 4.362252 5.710618 3.888922 3.647745 16 17 18 19 20 16 C 0.000000 17 C 1.625173 0.000000 18 O 2.564591 1.502262 0.000000 19 H 1.731354 2.594868 2.625849 0.000000 20 H 1.070000 1.930562 2.647745 1.298975 0.000000 21 C 2.468728 2.379756 1.501730 1.923961 2.622465 22 O 3.660001 3.597241 2.467903 2.829153 3.781493 23 O 2.544981 1.258400 2.467390 3.754099 2.827542 21 22 23 21 C 0.000000 22 O 1.258400 0.000000 23 O 3.596516 4.771064 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403504 -0.649057 -1.229429 2 6 0 -2.342842 0.722311 -1.220164 3 6 0 -1.450082 1.350812 -0.051768 4 6 0 -2.339787 0.739037 1.168072 5 6 0 -2.055534 -0.856612 1.261211 6 6 0 -1.466225 -1.333779 -0.133470 7 1 0 -1.508984 2.417812 -0.106015 8 1 0 -2.813830 1.305575 -1.983625 9 1 0 -2.967254 -1.183314 -1.965401 10 1 0 -2.094762 1.173081 2.114893 11 1 0 -3.372244 0.909401 0.944673 12 1 0 -1.236037 -1.079721 1.912015 13 1 0 -2.947700 -1.313211 1.635988 14 1 0 -1.533556 -2.392988 -0.269267 15 6 0 0.450656 0.733403 -0.129229 16 6 0 0.433468 -0.708699 -0.154578 17 6 0 1.985114 -1.182408 -0.058760 18 8 0 2.869454 -0.001116 0.222812 19 1 0 0.423933 0.635977 0.935991 20 1 0 0.400576 -0.662600 0.913922 21 6 0 1.997001 1.196990 -0.019178 22 8 0 2.375897 2.393088 -0.115915 23 8 0 2.354682 -2.377222 -0.198074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196320 0.5912997 0.4685504 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.2343132961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.289061181353 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 1.0063 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=1.21D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.63D-03 Max=2.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.70D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=9.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.63D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.38D-06 Max=3.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.54D-07 Max=7.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.63D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.80D-09 Max=3.88D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.48295 -1.40712 -1.40588 -1.34965 -1.24871 Alpha occ. eigenvalues -- -1.15915 -1.12207 -0.93213 -0.89762 -0.85352 Alpha occ. eigenvalues -- -0.80158 -0.78446 -0.69323 -0.65194 -0.64772 Alpha occ. eigenvalues -- -0.62742 -0.62124 -0.60111 -0.57396 -0.54796 Alpha occ. eigenvalues -- -0.53527 -0.52825 -0.51932 -0.50713 -0.50551 Alpha occ. eigenvalues -- -0.48191 -0.47619 -0.46229 -0.44538 -0.44150 Alpha occ. eigenvalues -- -0.41591 -0.40938 -0.38116 -0.37289 Alpha virt. eigenvalues -- -0.03373 -0.02129 0.01220 0.02448 0.02615 Alpha virt. eigenvalues -- 0.03847 0.08753 0.09317 0.09781 0.10071 Alpha virt. eigenvalues -- 0.10847 0.11355 0.11696 0.12307 0.12535 Alpha virt. eigenvalues -- 0.13813 0.14312 0.14963 0.15463 0.15515 Alpha virt. eigenvalues -- 0.15914 0.16005 0.16081 0.16560 0.17515 Alpha virt. eigenvalues -- 0.18601 0.21256 0.21642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177863 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.176314 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.976027 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156992 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.170304 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.967549 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878831 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852736 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848289 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.908697 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892546 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913299 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.884734 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.882605 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.156679 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.153624 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.693003 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.219959 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.946022 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.948903 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.685485 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254585 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254954 Mulliken charges: 1 1 C -0.177863 2 C -0.176314 3 C 0.023973 4 C -0.156992 5 C -0.170304 6 C 0.032451 7 H 0.121169 8 H 0.147264 9 H 0.151711 10 H 0.091303 11 H 0.107454 12 H 0.086701 13 H 0.115266 14 H 0.117395 15 C -0.156679 16 C -0.153624 17 C 0.306997 18 O -0.219959 19 H 0.053978 20 H 0.051097 21 C 0.314515 22 O -0.254585 23 O -0.254954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026152 2 C -0.029050 3 C 0.145142 4 C 0.041765 5 C 0.031664 6 C 0.149846 15 C -0.102701 16 C -0.102527 17 C 0.306997 18 O -0.219959 21 C 0.314515 22 O -0.254585 23 O -0.254954 APT charges: 1 1 C -0.177863 2 C -0.176314 3 C 0.023973 4 C -0.156992 5 C -0.170304 6 C 0.032451 7 H 0.121169 8 H 0.147264 9 H 0.151711 10 H 0.091303 11 H 0.107454 12 H 0.086701 13 H 0.115266 14 H 0.117395 15 C -0.156679 16 C -0.153624 17 C 0.306997 18 O -0.219959 19 H 0.053978 20 H 0.051097 21 C 0.314515 22 O -0.254585 23 O -0.254954 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.026152 2 C -0.029050 3 C 0.145142 4 C 0.041765 5 C 0.031664 6 C 0.149846 15 C -0.102701 16 C -0.102527 17 C 0.306997 18 O -0.219959 21 C 0.314515 22 O -0.254585 23 O -0.254954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.6044 Y= -0.0283 Z= 1.3928 Tot= 6.7498 N-N= 4.432343132961D+02 E-N=-7.900827425015D+02 KE=-4.602471553858D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.903 0.751 102.914 2.638 0.370 44.012 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 -0.078872725 -0.034278825 0.048881885 2 6 -0.065180760 0.043574376 0.031199544 3 6 0.053337231 0.061497302 -0.040436580 4 6 -0.083036286 0.049150532 -0.049040873 5 6 -0.031952381 -0.070729069 -0.066256308 6 6 0.047739865 -0.058349397 -0.020842499 7 1 -0.016105124 -0.018734026 0.004037581 8 1 0.005550362 -0.017078811 -0.001707953 9 1 0.005051081 0.015748623 -0.005284501 10 1 -0.012913656 -0.011539063 0.024110122 11 1 0.028595044 -0.006682756 -0.005979996 12 1 -0.022587572 0.003413210 0.030027978 13 1 0.024321102 0.018236757 -0.003034408 14 1 -0.015652528 0.021984612 -0.003724869 15 6 0.002134888 -0.048941602 0.011817265 16 6 -0.000332842 0.050567314 -0.006929917 17 6 0.016602603 0.025342476 -0.045854859 18 8 0.099931515 -0.005566459 -0.023599160 19 1 0.008011724 -0.057195691 0.071356194 20 1 0.010231437 0.070423810 0.053567203 21 6 0.015100522 -0.034684991 -0.038541646 22 8 0.007894948 0.100757729 0.006753069 23 8 0.002131550 -0.096916049 0.029482725 ------------------------------------------------------------------- Cartesian Forces: Max 0.100757729 RMS 0.041369774 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.098170047 RMS 0.026374814 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 --- -0.03130 -0.02715 -0.00089 0.00336 0.00456 Eigenvalues --- 0.00594 0.00638 0.01024 0.01380 0.01582 Eigenvalues --- 0.01722 0.01822 0.02255 0.02719 0.02926 Eigenvalues --- 0.03178 0.03297 0.03645 0.03671 0.03922 Eigenvalues --- 0.04092 0.04192 0.04862 0.05458 0.05530 Eigenvalues --- 0.05660 0.05892 0.06316 0.06409 0.06639 Eigenvalues --- 0.07806 0.08512 0.09326 0.09457 0.09813 Eigenvalues --- 0.10434 0.11472 0.12345 0.13336 0.14199 Eigenvalues --- 0.16344 0.17474 0.18086 0.20469 0.22646 Eigenvalues --- 0.22735 0.23193 0.23826 0.29523 0.37421 Eigenvalues --- 0.38972 0.39606 0.39666 0.39859 0.40319 Eigenvalues --- 0.40598 0.40730 0.43474 0.44118 0.53087 Eigenvalues --- 0.61961 0.90763 0.91472 Eigenvectors required to have negative eigenvalues: R8 R16 A31 A33 A32 1 -0.80772 -0.33202 0.14600 -0.13535 0.12312 D71 D72 D64 D31 D34 1 0.10715 0.10074 -0.10025 -0.09477 -0.08094 RFO step: Lambda0=6.821018528D-02 Lambda=-2.20863446D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.251 Iteration 1 RMS(Cart)= 0.04393442 RMS(Int)= 0.00117874 Iteration 2 RMS(Cart)= 0.00115768 RMS(Int)= 0.00042677 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00042677 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59410 -0.03503 0.00000 -0.00887 -0.00900 2.58510 R2 3.01674 -0.07413 0.00000 -0.04093 -0.04111 2.97563 R3 2.02201 0.01326 0.00000 0.00728 0.00728 2.02928 R4 3.02190 -0.06774 0.00000 -0.05977 -0.05969 2.96221 R5 2.02201 0.01430 0.00000 0.00766 0.00766 2.02967 R6 3.07849 -0.05483 0.00000 -0.04738 -0.04717 3.03131 R7 2.02201 0.01831 0.00000 0.00597 0.00597 2.02798 R8 3.77945 -0.09170 0.00000 0.19045 0.19021 3.96966 R9 3.06787 -0.03421 0.00000 -0.02055 -0.02036 3.04750 R10 2.02201 0.02925 0.00000 0.01268 0.01268 2.03468 R11 2.02201 0.02984 0.00000 0.01435 0.01435 2.03635 R12 2.99991 -0.04124 0.00000 -0.01576 -0.01593 2.98398 R13 2.02201 0.03483 0.00000 0.01418 0.01418 2.03619 R14 2.02201 0.02678 0.00000 0.01155 0.01155 2.03356 R15 2.02201 0.02069 0.00000 0.01121 0.01121 2.03321 R16 3.77945 -0.08886 0.00000 -0.10361 -0.10338 3.67607 R17 2.72579 0.06245 0.00000 0.01775 0.01765 2.74344 R18 2.02201 0.05884 0.00000 0.01573 0.01573 2.03774 R19 3.05774 -0.07236 0.00000 -0.05094 -0.05100 3.00675 R20 3.07113 -0.07237 0.00000 -0.04305 -0.04305 3.02809 R21 2.02201 0.05675 0.00000 0.02660 0.02660 2.04861 R22 2.83886 -0.07274 0.00000 -0.05052 -0.05050 2.78836 R23 2.37803 -0.09812 0.00000 -0.01823 -0.01823 2.35980 R24 2.83786 -0.07250 0.00000 -0.02690 -0.02674 2.81112 R25 2.37803 -0.09817 0.00000 -0.02008 -0.02008 2.35795 A1 1.98004 0.01518 0.00000 0.01157 0.01144 1.99147 A2 2.12555 0.00408 0.00000 0.00153 0.00159 2.12713 A3 2.17412 -0.01888 0.00000 -0.01270 -0.01265 2.16147 A4 2.00671 0.00776 0.00000 0.00190 0.00205 2.00876 A5 2.11799 0.00690 0.00000 0.00339 0.00330 2.12130 A6 2.15655 -0.01426 0.00000 -0.00517 -0.00524 2.15131 A7 1.66555 0.01299 0.00000 0.03153 0.03119 1.69674 A8 1.90091 0.00514 0.00000 0.02321 0.02189 1.92280 A9 1.96161 -0.00647 0.00000 -0.02760 -0.02740 1.93422 A10 1.96317 0.01390 0.00000 0.03101 0.03016 1.99333 A11 2.01763 -0.01823 0.00000 -0.02841 -0.02862 1.98900 A12 1.93713 -0.00416 0.00000 -0.02057 -0.01993 1.91720 A13 1.89277 0.01273 0.00000 0.00560 0.00566 1.89843 A14 1.96622 -0.00293 0.00000 0.00623 0.00622 1.97244 A15 1.88689 -0.00807 0.00000 -0.00893 -0.00898 1.87791 A16 1.88372 0.00565 0.00000 0.00085 0.00070 1.88442 A17 1.91497 -0.01110 0.00000 -0.00370 -0.00364 1.91133 A18 1.91891 0.00350 0.00000 -0.00011 -0.00009 1.91882 A19 1.88602 0.00028 0.00000 0.00725 0.00691 1.89293 A20 1.95405 0.00060 0.00000 -0.00297 -0.00287 1.95117 A21 1.86871 0.00008 0.00000 -0.00067 -0.00059 1.86812 A22 1.75928 0.00952 0.00000 0.00520 0.00526 1.76454 A23 2.08171 -0.01012 0.00000 -0.00792 -0.00777 2.07395 A24 1.91408 0.00018 0.00000 -0.00083 -0.00088 1.91320 A25 1.82995 0.01092 0.00000 0.00879 0.00844 1.83839 A26 1.87603 0.00519 0.00000 -0.00037 -0.00035 1.87568 A27 2.00025 -0.00682 0.00000 0.00592 0.00601 2.00626 A28 1.96675 0.01312 0.00000 0.00088 0.00101 1.96776 A29 1.84204 -0.01672 0.00000 0.00209 0.00213 1.84417 A30 1.94746 -0.00444 0.00000 -0.01560 -0.01568 1.93177 A31 1.87338 -0.00299 0.00000 -0.05310 -0.05298 1.82040 A32 1.53661 -0.01127 0.00000 -0.05953 -0.05821 1.47840 A33 2.52725 0.01854 0.00000 0.06206 0.06180 2.58905 A34 1.49690 0.02921 0.00000 0.02899 0.02781 1.52470 A35 1.87446 -0.01402 0.00000 -0.01060 -0.01042 1.86405 A36 1.55304 0.00275 0.00000 0.03207 0.03388 1.58692 A37 1.90033 -0.00713 0.00000 0.03807 0.03812 1.93845 A38 2.52379 0.01956 0.00000 -0.03859 -0.03837 2.48541 A39 1.54452 -0.01168 0.00000 0.00320 0.00298 1.54750 A40 1.85355 -0.01128 0.00000 0.00191 0.00159 1.85514 A41 1.51050 0.02824 0.00000 0.01644 0.01611 1.52661 A42 1.55383 0.00303 0.00000 -0.00300 -0.00260 1.55123 A43 1.92185 -0.00720 0.00000 -0.00689 -0.00691 1.91493 A44 2.15390 0.03291 0.00000 0.02291 0.02292 2.17683 A45 2.20741 -0.02570 0.00000 -0.01602 -0.01601 2.19140 A46 1.82881 0.03550 0.00000 0.01531 0.01554 1.84434 A47 1.91515 -0.00600 0.00000 -0.00118 -0.00133 1.91382 A48 2.15896 0.03192 0.00000 0.02951 0.02958 2.18854 A49 2.20903 -0.02591 0.00000 -0.02829 -0.02822 2.18081 D1 -0.08218 -0.00160 0.00000 -0.00950 -0.00956 -0.09173 D2 2.99494 0.00433 0.00000 -0.00756 -0.00771 2.98723 D3 -3.13804 -0.00534 0.00000 -0.01368 -0.01369 3.13145 D4 -0.06093 0.00060 0.00000 -0.01174 -0.01184 -0.07277 D5 1.11320 -0.01936 0.00000 -0.02086 -0.02080 1.09240 D6 -3.07341 0.00402 0.00000 -0.01547 -0.01539 -3.08880 D7 -0.89798 -0.00252 0.00000 -0.03195 -0.03191 -0.92989 D8 -2.11689 -0.01412 0.00000 -0.01569 -0.01573 -2.13261 D9 -0.02032 0.00925 0.00000 -0.01030 -0.01032 -0.03063 D10 2.15511 0.00272 0.00000 -0.02678 -0.02684 2.12827 D11 -1.06884 0.01924 0.00000 0.02073 0.02103 -1.04781 D12 -3.09367 -0.00289 0.00000 -0.03294 -0.03342 -3.12709 D13 1.03553 0.00315 0.00000 -0.00450 -0.00489 1.03063 D14 2.13883 0.01225 0.00000 0.01838 0.01879 2.15762 D15 0.11400 -0.00987 0.00000 -0.03529 -0.03566 0.07834 D16 -2.03999 -0.00384 0.00000 -0.00685 -0.00714 -2.04712 D17 1.27357 -0.02192 0.00000 -0.02336 -0.02365 1.24992 D18 -2.92570 -0.00818 0.00000 -0.01472 -0.01505 -2.94075 D19 -0.80169 -0.01125 0.00000 -0.01705 -0.01741 -0.81910 D20 -3.03631 -0.00592 0.00000 0.02671 0.02718 -3.00913 D21 -0.95240 0.00781 0.00000 0.03534 0.03579 -0.91662 D22 1.17161 0.00474 0.00000 0.03301 0.03343 1.20504 D23 -0.78635 -0.01546 0.00000 0.00044 0.00053 -0.78582 D24 1.29756 -0.00173 0.00000 0.00908 0.00914 1.30669 D25 -2.86161 -0.00479 0.00000 0.00675 0.00677 -2.85484 D26 -0.93239 0.00632 0.00000 0.00174 0.00201 -0.93038 D27 -2.41500 -0.02095 0.00000 -0.01313 -0.01474 -2.42974 D28 2.37678 -0.00696 0.00000 0.02498 0.02559 2.40237 D29 0.95453 0.00774 0.00000 0.00694 0.00748 0.96201 D30 -0.52808 -0.01953 0.00000 -0.00793 -0.00927 -0.53735 D31 -2.01949 -0.00554 0.00000 0.03018 0.03106 -1.98843 D32 -3.06600 0.00731 0.00000 0.00637 0.00688 -3.05912 D33 1.73457 -0.01996 0.00000 -0.00851 -0.00987 1.72470 D34 0.24317 -0.00596 0.00000 0.02961 0.03045 0.27362 D35 -0.35441 0.00030 0.00000 0.01038 0.01044 -0.34397 D36 1.56753 0.01204 0.00000 0.01907 0.01906 1.58659 D37 -2.61729 0.01267 0.00000 0.01586 0.01591 -2.60139 D38 -2.48938 -0.00710 0.00000 -0.00098 -0.00094 -2.49032 D39 -0.56744 0.00464 0.00000 0.00770 0.00768 -0.55976 D40 1.53092 0.00527 0.00000 0.00449 0.00453 1.53545 D41 1.70305 -0.00830 0.00000 0.00079 0.00085 1.70390 D42 -2.65819 0.00344 0.00000 0.00947 0.00946 -2.64873 D43 -0.55984 0.00407 0.00000 0.00626 0.00631 -0.55352 D44 -0.79551 0.01997 0.00000 0.01746 0.01751 -0.77800 D45 -2.83061 0.00056 0.00000 0.01218 0.01231 -2.81830 D46 1.32312 0.00946 0.00000 0.02951 0.02962 1.35274 D47 -2.84725 0.01474 0.00000 0.01556 0.01554 -2.83170 D48 1.40084 -0.00466 0.00000 0.01028 0.01034 1.41118 D49 -0.72862 0.00424 0.00000 0.02761 0.02766 -0.70096 D50 1.34185 0.01280 0.00000 0.01698 0.01692 1.35877 D51 -0.69325 -0.00660 0.00000 0.01170 0.01172 -0.68153 D52 -2.82271 0.00229 0.00000 0.02903 0.02903 -2.79367 D53 0.88545 -0.00592 0.00000 0.01159 0.01174 0.89718 D54 -2.39524 0.00671 0.00000 0.03209 0.03209 -2.36315 D55 2.38349 0.02030 0.00000 0.02814 0.02814 2.41163 D56 -1.11870 -0.00507 0.00000 -0.00348 -0.00309 -1.12179 D57 1.88379 0.00756 0.00000 0.01701 0.01727 1.90106 D58 0.37934 0.02115 0.00000 0.01307 0.01331 0.39265 D59 3.02265 -0.00768 0.00000 0.00321 0.00338 3.02603 D60 -0.25804 0.00495 0.00000 0.02371 0.02374 -0.23430 D61 -1.76250 0.01854 0.00000 0.01976 0.01979 -1.74271 D62 0.01793 -0.00061 0.00000 -0.00280 -0.00317 0.01476 D63 -3.03993 -0.01076 0.00000 -0.01048 -0.01154 -3.05147 D64 -1.50438 0.00146 0.00000 -0.00894 -0.00962 -1.51400 D65 1.52967 -0.00292 0.00000 -0.05130 -0.05140 1.47827 D66 -1.52819 -0.01308 0.00000 -0.05898 -0.05976 -1.58795 D67 0.00736 -0.00085 0.00000 -0.05744 -0.05785 -0.05049 D68 3.05860 0.01045 0.00000 -0.00746 -0.00660 3.05200 D69 0.00074 0.00029 0.00000 -0.01515 -0.01497 -0.01423 D70 1.53628 0.01252 0.00000 -0.01360 -0.01305 1.52323 D71 2.82919 0.00881 0.00000 -0.01416 -0.01459 2.81459 D72 -0.30325 0.00738 0.00000 -0.01890 -0.01901 -0.32226 D73 -0.14477 -0.00506 0.00000 0.01133 0.01129 -0.13348 D74 3.00598 -0.00649 0.00000 0.00659 0.00688 3.01286 D75 1.34298 0.02707 0.00000 0.05234 0.05106 1.39403 D76 -1.78946 0.02563 0.00000 0.04759 0.04664 -1.74282 D77 -2.86077 -0.00804 0.00000 -0.00581 -0.00590 -2.86666 D78 0.27421 -0.00683 0.00000 -0.00670 -0.00658 0.26763 D79 0.14378 0.00451 0.00000 0.01610 0.01572 0.15950 D80 -3.00442 0.00573 0.00000 0.01521 0.01503 -2.98939 D81 -1.35927 -0.02621 0.00000 -0.00009 -0.00025 -1.35952 D82 1.77570 -0.02499 0.00000 -0.00097 -0.00093 1.77477 D83 -0.22779 -0.01367 0.00000 -0.01058 -0.01037 -0.23817 D84 2.92067 -0.01521 0.00000 -0.00985 -0.00986 2.91080 D85 0.22720 0.01402 0.00000 0.00245 0.00222 0.22942 D86 -2.92388 0.01589 0.00000 0.00775 0.00699 -2.91689 Item Value Threshold Converged? Maximum Force 0.098170 0.000450 NO RMS Force 0.026375 0.000300 NO Maximum Displacement 0.188347 0.001800 NO RMS Displacement 0.043766 0.001200 NO Predicted change in Energy=-4.148338D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.444262 0.477096 -1.141464 2 6 0 2.407680 -0.883167 -1.001092 3 6 0 1.480320 -1.408158 0.148497 4 6 0 2.222227 -0.664994 1.361109 5 6 0 1.911627 0.914824 1.269441 6 6 0 1.443340 1.247721 -0.201374 7 1 0 1.521951 -2.479396 0.197396 8 1 0 2.934064 -1.532011 -1.676013 9 1 0 3.050787 0.954004 -1.888352 10 1 0 1.899104 -1.011500 2.327974 11 1 0 3.280737 -0.830949 1.246129 12 1 0 1.033070 1.183139 1.832614 13 1 0 2.768320 1.428309 1.669974 14 1 0 1.521321 2.294907 -0.435779 15 6 0 -0.503431 -0.784322 -0.148672 16 6 0 -0.406282 0.655126 -0.310446 17 6 0 -1.910467 1.199494 -0.404048 18 8 0 -2.854249 0.113082 -0.078178 19 1 0 -0.504184 -0.614484 0.916193 20 1 0 -0.468116 0.732330 0.769108 21 6 0 -2.053937 -1.140206 -0.118978 22 8 0 -2.531023 -2.293165 -0.123513 23 8 0 -2.225856 2.370794 -0.700638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367976 0.000000 3 C 2.479388 1.567535 0.000000 4 C 2.759808 2.379493 1.604103 0.000000 5 C 2.507542 2.938394 2.615106 1.612668 0.000000 6 C 1.574636 2.471879 2.679080 2.589691 1.579053 7 H 3.374025 2.183767 1.073161 2.266422 3.580761 8 H 2.135921 1.074055 2.336139 3.237675 3.963341 9 H 1.073851 2.139162 3.492124 3.723797 3.357212 10 H 3.814461 3.370133 2.254514 1.076709 2.198038 11 H 2.848030 2.411422 2.186199 1.077592 2.218722 12 H 3.366763 3.766837 3.122675 2.247667 1.077506 13 H 2.985633 3.550715 3.466897 2.185299 1.076112 14 H 2.157370 3.347442 3.749100 3.532859 2.228171 15 C 3.356442 3.034957 2.100655 3.118155 3.275767 16 C 2.974539 3.280506 2.833203 3.383175 2.817124 17 C 4.475410 4.831183 4.313072 4.865311 4.182105 18 O 5.416391 5.434352 4.599352 5.333625 5.017214 19 H 3.757503 3.496731 2.271020 2.762937 2.880922 20 H 3.492473 3.743480 2.960278 3.088839 2.438609 21 C 4.888245 4.555242 3.554478 4.549952 4.677238 22 O 5.784810 5.210473 4.116807 5.239125 5.654083 23 O 5.058697 5.669937 5.360713 5.766476 4.808308 6 7 8 9 10 6 C 0.000000 7 H 3.749213 0.000000 8 H 3.481914 2.530072 0.000000 9 H 2.348627 4.298363 2.497796 0.000000 10 H 3.421899 2.614636 4.168211 4.792387 0.000000 11 H 3.129243 2.628792 3.024993 3.614403 1.764057 12 H 2.075957 4.040681 4.826621 4.239017 2.410775 13 H 2.300027 4.357990 4.470637 3.600893 2.672296 14 H 1.075930 4.816106 4.263721 2.499450 4.325896 15 C 2.814586 2.663684 3.835124 4.322121 3.457970 16 C 1.945293 3.714998 4.219745 3.811881 3.879910 17 C 3.360271 5.067293 5.705128 5.184347 5.183171 18 O 4.446555 5.093918 6.226071 6.233243 5.445053 19 H 2.917124 2.846013 4.402605 4.792019 2.815411 20 H 2.204795 3.821309 4.762423 4.415190 3.327872 21 C 4.235556 3.831513 5.240040 5.794360 4.650878 22 O 5.323485 4.069922 5.732084 6.694428 5.222880 23 O 3.869567 6.194906 6.542783 5.591146 6.134141 11 12 13 14 15 11 H 0.000000 12 H 3.074495 0.000000 13 H 2.355093 1.760014 0.000000 14 H 3.961734 2.572941 2.596189 0.000000 15 C 4.033308 3.187042 4.348283 3.696445 0.000000 16 C 4.269128 2.635003 3.820729 2.533820 1.451765 17 C 5.813293 3.696936 5.122984 3.602513 2.445504 18 O 6.346891 4.461770 6.033169 4.902433 2.517269 19 H 3.805436 2.536617 3.930708 3.794082 1.078324 20 H 4.089656 1.894158 3.430811 2.802009 1.773077 21 C 5.515243 4.328540 5.749068 4.968183 1.591101 22 O 6.147402 5.349195 6.719300 6.129389 2.527522 23 O 6.660602 4.295170 5.608018 3.757292 3.636780 16 17 18 19 20 16 C 0.000000 17 C 1.602395 0.000000 18 O 2.517995 1.475536 0.000000 19 H 1.768089 2.647864 2.653475 0.000000 20 H 1.084076 1.917006 2.606720 1.355302 0.000000 21 C 2.444309 2.361366 1.487580 1.936414 2.609582 22 O 3.638940 3.558434 2.428281 2.829670 3.769082 23 O 2.531129 1.248751 2.424788 3.806596 2.816800 21 22 23 21 C 0.000000 22 O 1.247776 0.000000 23 O 3.563005 4.709427 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350833 -0.679494 -1.215803 2 6 0 -2.357922 0.688427 -1.225802 3 6 0 -1.542218 1.365912 -0.071329 4 6 0 -2.365092 0.736189 1.153201 5 6 0 -2.011052 -0.833241 1.263850 6 6 0 -1.414056 -1.309690 -0.118178 7 1 0 -1.612833 2.434147 -0.145921 8 1 0 -2.841212 1.242073 -2.009066 9 1 0 -2.881622 -1.254721 -1.951011 10 1 0 -2.131936 1.196728 2.098105 11 1 0 -3.413915 0.854084 0.935771 12 1 0 -1.176494 -1.009631 1.922196 13 1 0 -2.885918 -1.327378 1.649146 14 1 0 -1.447693 -2.378215 -0.239621 15 6 0 0.473458 0.778094 -0.136671 16 6 0 0.423845 -0.672805 -0.143888 17 6 0 1.942918 -1.174983 -0.054989 18 8 0 2.830554 -0.029347 0.222194 19 1 0 0.389362 0.725912 0.937102 20 1 0 0.397208 -0.629366 0.938990 21 6 0 2.007332 1.185281 -0.022508 22 8 0 2.456028 2.345708 -0.117501 23 8 0 2.309264 -2.360833 -0.192568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2394856 0.5943519 0.4729010 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.7670880989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004372 0.000540 0.000494 Ang= 0.51 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) = 0.247750815731 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.068103373 -0.029291616 0.040742064 2 6 -0.059350434 0.033315909 0.025953290 3 6 0.048979386 0.054811192 -0.036108925 4 6 -0.077025317 0.041642048 -0.042277764 5 6 -0.026999810 -0.064180177 -0.057165742 6 6 0.034379993 -0.049140446 -0.022769513 7 1 -0.016976717 -0.016397955 0.004439209 8 1 0.005281854 -0.014698115 -0.001384941 9 1 0.003616633 0.013948304 -0.004724544 10 1 -0.010630655 -0.010542580 0.020177412 11 1 0.024722865 -0.004915261 -0.003813101 12 1 -0.017455433 0.002093297 0.027793411 13 1 0.019907072 0.017125496 -0.003652421 14 1 -0.014669240 0.019014033 -0.002127762 15 6 0.000448209 -0.028790804 0.016754758 16 6 0.009818392 0.046077553 0.005800349 17 6 0.019862806 0.015475685 -0.043852104 18 8 0.083368304 -0.008402000 -0.020860131 19 1 0.010651417 -0.055829310 0.059258011 20 1 0.008273087 0.061752189 0.044593783 21 6 0.015894351 -0.026609485 -0.038478165 22 8 0.008525749 0.079799322 0.006126667 23 8 -0.002519141 -0.076257279 0.025576159 ------------------------------------------------------------------- Cartesian Forces: Max 0.083368304 RMS 0.035495991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087235126 RMS 0.022878770 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 --- -0.03004 -0.02808 -0.00117 0.00341 0.00460 Eigenvalues --- 0.00597 0.00643 0.01025 0.01379 0.01582 Eigenvalues --- 0.01718 0.01821 0.02254 0.02719 0.02928 Eigenvalues --- 0.03178 0.03297 0.03644 0.03674 0.03918 Eigenvalues --- 0.04088 0.04184 0.04859 0.05456 0.05529 Eigenvalues --- 0.05655 0.05896 0.06316 0.06408 0.06634 Eigenvalues --- 0.07813 0.08500 0.09324 0.09456 0.09819 Eigenvalues --- 0.10467 0.11461 0.12389 0.13330 0.14199 Eigenvalues --- 0.16341 0.17469 0.18087 0.20467 0.22641 Eigenvalues --- 0.22731 0.23209 0.24086 0.29653 0.37421 Eigenvalues --- 0.38969 0.39606 0.39666 0.39856 0.40320 Eigenvalues --- 0.40601 0.40730 0.43474 0.44112 0.53042 Eigenvalues --- 0.61981 0.90762 0.91563 Eigenvectors required to have negative eigenvalues: R8 R16 A31 A33 D71 1 -0.79901 -0.34458 0.14202 -0.13104 0.11967 A32 D72 D31 D64 D34 1 0.11959 0.10844 -0.10542 -0.09837 -0.09269 RFO step: Lambda0=6.662554259D-02 Lambda=-1.87087004D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.265 Iteration 1 RMS(Cart)= 0.04998881 RMS(Int)= 0.00141237 Iteration 2 RMS(Cart)= 0.00169033 RMS(Int)= 0.00069074 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00069074 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58510 -0.02796 0.00000 -0.00714 -0.00670 2.57840 R2 2.97563 -0.06403 0.00000 -0.04107 -0.04102 2.93461 R3 2.02928 0.01152 0.00000 0.00714 0.00714 2.03643 R4 2.96221 -0.05800 0.00000 -0.05414 -0.05377 2.90844 R5 2.02967 0.01234 0.00000 0.00752 0.00752 2.03719 R6 3.03131 -0.04697 0.00000 -0.04177 -0.04207 2.98924 R7 2.02798 0.01591 0.00000 0.00663 0.00663 2.03461 R8 3.96966 -0.08364 0.00000 0.18461 0.18448 4.15414 R9 3.04750 -0.02961 0.00000 -0.02145 -0.02237 3.02513 R10 2.03468 0.02470 0.00000 0.01198 0.01198 2.04667 R11 2.03635 0.02545 0.00000 0.01407 0.01407 2.05042 R12 2.98398 -0.03434 0.00000 -0.01686 -0.01724 2.96673 R13 2.03619 0.02928 0.00000 0.01351 0.01351 2.04970 R14 2.03356 0.02266 0.00000 0.01118 0.01118 2.04474 R15 2.03321 0.01791 0.00000 0.01044 0.01044 2.04365 R16 3.67607 -0.08724 0.00000 -0.09250 -0.09207 3.58400 R17 2.74344 0.05229 0.00000 0.01684 0.01718 2.76061 R18 2.03774 0.04972 0.00000 0.01652 0.01652 2.05425 R19 3.00675 -0.06305 0.00000 -0.04174 -0.04189 2.96486 R20 3.02809 -0.06367 0.00000 -0.04616 -0.04613 2.98196 R21 2.04861 0.04833 0.00000 0.02269 0.02269 2.07130 R22 2.78836 -0.06145 0.00000 -0.03761 -0.03741 2.75095 R23 2.35980 -0.07697 0.00000 -0.01477 -0.01477 2.34502 R24 2.81112 -0.06137 0.00000 -0.03076 -0.03062 2.78050 R25 2.35795 -0.07702 0.00000 -0.01615 -0.01615 2.34180 A1 1.99147 0.01289 0.00000 0.00918 0.00849 1.99996 A2 2.12713 0.00392 0.00000 0.00211 0.00247 2.12961 A3 2.16147 -0.01647 0.00000 -0.01093 -0.01061 2.15086 A4 2.00876 0.00638 0.00000 0.00286 0.00245 2.01122 A5 2.12130 0.00631 0.00000 0.00334 0.00353 2.12482 A6 2.15131 -0.01235 0.00000 -0.00610 -0.00589 2.14543 A7 1.69674 0.01295 0.00000 0.03249 0.03267 1.72941 A8 1.92280 0.00425 0.00000 0.01751 0.01647 1.93927 A9 1.93422 -0.00735 0.00000 -0.03119 -0.03198 1.90224 A10 1.99333 0.01229 0.00000 0.02348 0.02230 2.01563 A11 1.98900 -0.01675 0.00000 -0.01089 -0.01054 1.97846 A12 1.91720 -0.00368 0.00000 -0.02571 -0.02500 1.89220 A13 1.89843 0.01102 0.00000 0.00992 0.00929 1.90772 A14 1.97244 -0.00202 0.00000 0.00588 0.00604 1.97848 A15 1.87791 -0.00746 0.00000 -0.01356 -0.01341 1.86450 A16 1.88442 0.00484 0.00000 0.00081 0.00051 1.88493 A17 1.91133 -0.00940 0.00000 -0.00298 -0.00236 1.90898 A18 1.91882 0.00272 0.00000 -0.00012 -0.00020 1.91862 A19 1.89293 0.00018 0.00000 0.00429 0.00426 1.89719 A20 1.95117 -0.00022 0.00000 -0.00315 -0.00350 1.94768 A21 1.86812 0.00077 0.00000 0.00068 0.00097 1.86909 A22 1.76454 0.00923 0.00000 0.00782 0.00781 1.77235 A23 2.07395 -0.00922 0.00000 -0.00698 -0.00696 2.06699 A24 1.91320 -0.00038 0.00000 -0.00269 -0.00269 1.91051 A25 1.83839 0.01028 0.00000 0.01015 0.01018 1.84857 A26 1.87568 0.00458 0.00000 0.00504 0.00539 1.88107 A27 2.00626 -0.00654 0.00000 0.00001 -0.00066 2.00560 A28 1.96776 0.01167 0.00000 0.00506 0.00445 1.97222 A29 1.84417 -0.01509 0.00000 -0.00637 -0.00586 1.83831 A30 1.93177 -0.00389 0.00000 -0.01266 -0.01248 1.91930 A31 1.82040 -0.00289 0.00000 -0.07739 -0.07682 1.74359 A32 1.47840 -0.00989 0.00000 -0.03706 -0.03372 1.44468 A33 2.58905 0.01668 0.00000 0.08025 0.07954 2.66859 A34 1.52470 0.02631 0.00000 0.02776 0.02694 1.55165 A35 1.86405 -0.01231 0.00000 -0.00595 -0.00565 1.85840 A36 1.58692 0.00401 0.00000 0.00783 0.01018 1.59709 A37 1.93845 -0.00459 0.00000 0.06368 0.06362 2.00207 A38 2.48541 0.01480 0.00000 -0.05859 -0.05864 2.42678 A39 1.54750 -0.01013 0.00000 -0.01333 -0.01281 1.53468 A40 1.85514 -0.00922 0.00000 -0.00195 -0.00236 1.85279 A41 1.52661 0.02503 0.00000 0.01745 0.01792 1.54453 A42 1.55123 0.00271 0.00000 0.02946 0.03031 1.58154 A43 1.91493 -0.00674 0.00000 -0.00268 -0.00258 1.91235 A44 2.17683 0.03030 0.00000 0.02633 0.02626 2.20309 A45 2.19140 -0.02355 0.00000 -0.02359 -0.02366 2.16774 A46 1.84434 0.03065 0.00000 0.01379 0.01406 1.85841 A47 1.91382 -0.00501 0.00000 -0.00430 -0.00457 1.90925 A48 2.18854 0.02932 0.00000 0.02729 0.02741 2.21596 A49 2.18081 -0.02429 0.00000 -0.02301 -0.02288 2.15793 D1 -0.09173 -0.00147 0.00000 -0.00791 -0.00812 -0.09985 D2 2.98723 0.00390 0.00000 -0.00654 -0.00673 2.98050 D3 3.13145 -0.00514 0.00000 -0.01213 -0.01239 3.11907 D4 -0.07277 0.00023 0.00000 -0.01076 -0.01100 -0.08377 D5 1.09240 -0.01806 0.00000 -0.01706 -0.01703 1.07537 D6 -3.08880 0.00322 0.00000 -0.00330 -0.00359 -3.09239 D7 -0.92989 -0.00281 0.00000 -0.01588 -0.01612 -0.94602 D8 -2.13261 -0.01318 0.00000 -0.01202 -0.01199 -2.14460 D9 -0.03063 0.00810 0.00000 0.00174 0.00145 -0.02918 D10 2.12827 0.00207 0.00000 -0.01084 -0.01108 2.11719 D11 -1.04781 0.01793 0.00000 0.02450 0.02465 -1.02316 D12 -3.12709 -0.00370 0.00000 -0.02391 -0.02417 3.13193 D13 1.03063 0.00297 0.00000 0.01753 0.01727 1.04791 D14 2.15762 0.01170 0.00000 0.02272 0.02286 2.18048 D15 0.07834 -0.00994 0.00000 -0.02568 -0.02596 0.05238 D16 -2.04712 -0.00326 0.00000 0.01575 0.01548 -2.03164 D17 1.24992 -0.02057 0.00000 -0.03230 -0.03223 1.21769 D18 -2.94075 -0.00821 0.00000 -0.02075 -0.02119 -2.96195 D19 -0.81910 -0.01123 0.00000 -0.02659 -0.02694 -0.84604 D20 -3.00913 -0.00395 0.00000 0.01461 0.01548 -2.99365 D21 -0.91662 0.00840 0.00000 0.02616 0.02651 -0.89010 D22 1.20504 0.00538 0.00000 0.02032 0.02077 1.22581 D23 -0.78582 -0.01325 0.00000 -0.01058 -0.00961 -0.79543 D24 1.30669 -0.00089 0.00000 0.00097 0.00143 1.30812 D25 -2.85484 -0.00392 0.00000 -0.00486 -0.00432 -2.85916 D26 -0.93038 0.00426 0.00000 -0.04089 -0.03969 -0.97007 D27 -2.42974 -0.02077 0.00000 -0.06859 -0.06940 -2.49914 D28 2.40237 -0.00742 0.00000 0.00041 0.00162 2.40399 D29 0.96201 0.00656 0.00000 -0.02565 -0.02438 0.93763 D30 -0.53735 -0.01848 0.00000 -0.05335 -0.05408 -0.59143 D31 -1.98843 -0.00513 0.00000 0.01566 0.01694 -1.97149 D32 -3.05912 0.00626 0.00000 -0.02493 -0.02399 -3.08312 D33 1.72470 -0.01878 0.00000 -0.05263 -0.05369 1.67101 D34 0.27362 -0.00543 0.00000 0.01637 0.01733 0.29095 D35 -0.34397 0.00120 0.00000 0.02084 0.02086 -0.32311 D36 1.58659 0.01218 0.00000 0.03092 0.03074 1.61733 D37 -2.60139 0.01208 0.00000 0.02622 0.02603 -2.57535 D38 -2.49032 -0.00601 0.00000 0.00716 0.00742 -2.48290 D39 -0.55976 0.00496 0.00000 0.01724 0.01730 -0.54245 D40 1.53545 0.00487 0.00000 0.01253 0.01259 1.54805 D41 1.70390 -0.00675 0.00000 0.00855 0.00871 1.71261 D42 -2.64873 0.00422 0.00000 0.01863 0.01860 -2.63013 D43 -0.55352 0.00413 0.00000 0.01392 0.01389 -0.53963 D44 -0.77800 0.01765 0.00000 0.00755 0.00736 -0.77064 D45 -2.81830 -0.00020 0.00000 -0.00733 -0.00783 -2.82613 D46 1.35274 0.00775 0.00000 0.00949 0.00876 1.36150 D47 -2.83170 0.01339 0.00000 0.00565 0.00581 -2.82589 D48 1.41118 -0.00445 0.00000 -0.00923 -0.00939 1.40180 D49 -0.70096 0.00350 0.00000 0.00759 0.00721 -0.69375 D50 1.35877 0.01198 0.00000 0.00698 0.00717 1.36594 D51 -0.68153 -0.00587 0.00000 -0.00790 -0.00802 -0.68955 D52 -2.79367 0.00208 0.00000 0.00893 0.00857 -2.78510 D53 0.89718 -0.00501 0.00000 -0.02771 -0.02843 0.86875 D54 -2.36315 0.00783 0.00000 0.02012 0.01952 -2.34363 D55 2.41163 0.01811 0.00000 -0.01702 -0.01764 2.39398 D56 -1.12179 -0.00430 0.00000 -0.03602 -0.03673 -1.15852 D57 1.90106 0.00854 0.00000 0.01181 0.01122 1.91228 D58 0.39265 0.01883 0.00000 -0.02533 -0.02594 0.36671 D59 3.02603 -0.00680 0.00000 -0.03094 -0.03151 2.99452 D60 -0.23430 0.00604 0.00000 0.01688 0.01644 -0.21786 D61 -1.74271 0.01633 0.00000 -0.02026 -0.02072 -1.76343 D62 0.01476 0.00007 0.00000 0.03811 0.03769 0.05245 D63 -3.05147 -0.00971 0.00000 0.01354 0.01061 -3.04086 D64 -1.51400 0.00097 0.00000 0.04951 0.04752 -1.46648 D65 1.47827 -0.00307 0.00000 0.01273 0.01354 1.49181 D66 -1.58795 -0.01285 0.00000 -0.01184 -0.01354 -1.60149 D67 -0.05049 -0.00217 0.00000 0.02413 0.02337 -0.02712 D68 3.05200 0.00962 0.00000 0.02957 0.03237 3.08437 D69 -0.01423 -0.00016 0.00000 0.00500 0.00530 -0.00893 D70 1.52323 0.01052 0.00000 0.04097 0.04221 1.56544 D71 2.81459 0.00844 0.00000 -0.05132 -0.05154 2.76306 D72 -0.32226 0.00668 0.00000 -0.04618 -0.04615 -0.36841 D73 -0.13348 -0.00398 0.00000 -0.00598 -0.00612 -0.13960 D74 3.01286 -0.00574 0.00000 -0.00084 -0.00073 3.01213 D75 1.39403 0.02468 0.00000 0.02536 0.02497 1.41900 D76 -1.74282 0.02292 0.00000 0.03050 0.03036 -1.71246 D77 -2.86666 -0.00853 0.00000 -0.05177 -0.05116 -2.91783 D78 0.26763 -0.00730 0.00000 -0.04187 -0.04099 0.22663 D79 0.15950 0.00405 0.00000 -0.00239 -0.00269 0.15682 D80 -2.98939 0.00528 0.00000 0.00752 0.00748 -2.98191 D81 -1.35952 -0.02315 0.00000 -0.02930 -0.03023 -1.38975 D82 1.77477 -0.02192 0.00000 -0.01940 -0.02006 1.75471 D83 -0.23817 -0.01210 0.00000 -0.00385 -0.00375 -0.24191 D84 2.91080 -0.01362 0.00000 -0.01411 -0.01392 2.89688 D85 0.22942 0.01199 0.00000 0.00677 0.00684 0.23625 D86 -2.91689 0.01392 0.00000 0.00182 0.00183 -2.91506 Item Value Threshold Converged? Maximum Force 0.087235 0.000450 NO RMS Force 0.022879 0.000300 NO Maximum Displacement 0.210545 0.001800 NO RMS Displacement 0.049781 0.001200 NO Predicted change in Energy=-3.519195D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.398934 0.471312 -1.144547 2 6 0 2.409786 -0.884027 -0.987661 3 6 0 1.551879 -1.417008 0.173673 4 6 0 2.238098 -0.639846 1.368385 5 6 0 1.891163 0.918781 1.254463 6 6 0 1.412258 1.222174 -0.209530 7 1 0 1.600777 -2.491048 0.230824 8 1 0 2.937579 -1.529839 -1.670680 9 1 0 2.976864 0.962496 -1.910069 10 1 0 1.918011 -0.983480 2.344322 11 1 0 3.308678 -0.779197 1.260018 12 1 0 1.007498 1.174087 1.829292 13 1 0 2.742563 1.463169 1.641175 14 1 0 1.456115 2.273516 -0.459128 15 6 0 -0.541636 -0.833796 -0.157191 16 6 0 -0.382009 0.612540 -0.286523 17 6 0 -1.840030 1.208420 -0.382120 18 8 0 -2.813278 0.163979 -0.097336 19 1 0 -0.536244 -0.716727 0.923538 20 1 0 -0.411542 0.684493 0.806798 21 6 0 -2.085483 -1.113222 -0.160716 22 8 0 -2.642439 -2.219600 -0.198366 23 8 0 -2.136278 2.381297 -0.658731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364432 0.000000 3 C 2.453764 1.539080 0.000000 4 C 2.752338 2.374879 1.581839 0.000000 5 C 2.492651 2.923389 2.595983 1.600831 0.000000 6 C 1.552926 2.456956 2.670509 2.576615 1.569928 7 H 3.362184 2.172951 1.076671 2.264326 3.571987 8 H 2.138121 1.078032 2.309661 3.243035 3.955652 9 H 1.077631 2.140575 3.469092 3.723108 3.345881 10 H 3.810501 3.369547 2.243595 1.083049 2.192512 11 H 2.858905 2.423026 2.161779 1.085036 2.211902 12 H 3.357634 3.759983 3.122691 2.239903 1.084654 13 H 2.976930 3.539894 3.444809 2.179810 1.082029 14 H 2.146310 3.340496 3.745607 3.526894 2.227323 15 C 3.365283 3.066447 2.198275 3.176779 3.314031 16 C 2.913725 3.244292 2.840910 3.342477 2.763283 17 C 4.369604 4.775558 4.325139 4.807441 4.084617 18 O 5.325247 5.401055 4.650544 5.320796 4.952661 19 H 3.782021 3.515645 2.326574 2.810831 2.945624 20 H 3.428115 3.693269 2.944856 3.014937 2.357487 21 C 4.856817 4.576441 3.665311 4.610378 4.684600 22 O 5.792384 5.285047 4.286592 5.363765 5.702078 23 O 4.944917 5.606892 5.359339 5.689611 4.692499 6 7 8 9 10 6 C 0.000000 7 H 3.743991 0.000000 8 H 3.469170 2.515290 0.000000 9 H 2.325352 4.289989 2.504113 0.000000 10 H 3.412163 2.615391 4.178310 4.796649 0.000000 11 H 3.124335 2.628041 3.047978 3.632224 1.775219 12 H 2.079168 4.042313 4.825581 4.231548 2.397788 13 H 2.291921 4.350701 4.468167 3.594010 2.675891 14 H 1.081455 4.816434 4.257711 2.477233 4.322118 15 C 2.836803 2.736234 3.857469 4.321932 3.511387 16 C 1.896569 3.719051 4.186328 3.747053 3.841708 17 C 3.256893 5.089294 5.655440 5.059405 5.134276 18 O 4.357466 5.161466 6.198128 6.119590 5.446416 19 H 2.973186 2.862678 4.411186 4.815708 2.848359 20 H 2.155985 3.803318 4.717815 4.352006 3.251604 21 C 4.206025 3.954771 5.261627 5.744232 4.724406 22 O 5.318505 4.273495 5.812063 6.680736 5.365720 23 O 3.759980 6.204565 6.485758 5.451887 6.064430 11 12 13 14 15 11 H 0.000000 12 H 3.071616 0.000000 13 H 2.343923 1.769013 0.000000 14 H 3.963144 2.578152 2.592852 0.000000 15 C 4.103216 3.221417 4.392736 3.706422 0.000000 16 C 4.236731 2.592825 3.768626 2.483413 1.460854 17 C 5.758162 3.605543 5.015853 3.464814 2.430445 18 O 6.341162 4.396651 5.964703 4.775852 2.481832 19 H 3.860122 2.603595 4.002190 3.850041 1.087064 20 H 4.023411 1.816280 3.354236 2.759658 1.803163 21 C 5.588115 4.331102 5.761478 4.909376 1.568934 22 O 6.294238 5.380572 6.778270 6.087219 2.517046 23 O 6.581631 4.186997 5.471345 3.599549 3.623706 16 17 18 19 20 16 C 0.000000 17 C 1.577985 0.000000 18 O 2.479529 1.455737 0.000000 19 H 1.804158 2.666607 2.646263 0.000000 20 H 1.096085 1.930959 2.618535 1.411593 0.000000 21 C 2.428148 2.345057 1.471375 1.932086 2.640064 22 O 3.624683 3.525472 2.391828 2.820169 3.797500 23 O 2.518829 1.240933 2.385370 3.829025 2.828716 21 22 23 21 C 0.000000 22 O 1.239229 0.000000 23 O 3.530193 4.651493 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.298396 -0.637941 -1.237958 2 6 0 -2.351238 0.725171 -1.209501 3 6 0 -1.610749 1.386094 -0.033224 4 6 0 -2.383738 0.701351 1.165036 5 6 0 -1.995787 -0.850520 1.227107 6 6 0 -1.382977 -1.271873 -0.155499 7 1 0 -1.686808 2.459021 -0.080778 8 1 0 -2.829798 1.290689 -1.992651 9 1 0 -2.795972 -1.213181 -2.001376 10 1 0 -2.158498 1.141415 2.128678 11 1 0 -3.443185 0.799331 0.952259 12 1 0 -1.161361 -1.026890 1.897257 13 1 0 -2.866585 -1.381808 1.587982 14 1 0 -1.382727 -2.342386 -0.308947 15 6 0 0.515494 0.835832 -0.126587 16 6 0 0.398013 -0.620271 -0.133938 17 6 0 1.870832 -1.180074 -0.047551 18 8 0 2.793150 -0.086424 0.221576 19 1 0 0.416893 0.817440 0.955840 20 1 0 0.332141 -0.591601 0.959790 21 6 0 2.047455 1.158193 -0.022992 22 8 0 2.582461 2.272162 -0.115353 23 8 0 2.214695 -2.364213 -0.187150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2601404 0.5967558 0.4769338 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.2147518990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.006518 0.001635 0.006410 Ang= -1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.212990372106 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.057151019 -0.024481834 0.032959660 2 6 -0.051974109 0.024981128 0.020235025 3 6 0.043095937 0.045795709 -0.033350140 4 6 -0.070021200 0.034819335 -0.035520443 5 6 -0.022303172 -0.057557737 -0.047236368 6 6 0.020037296 -0.041689801 -0.023461449 7 1 -0.017652242 -0.014318549 0.005049282 8 1 0.004697859 -0.012412097 -0.001132414 9 1 0.002375369 0.011963070 -0.004366712 10 1 -0.008685269 -0.009404322 0.016671715 11 1 0.021086379 -0.003695731 -0.001787620 12 1 -0.012308197 0.001995667 0.026030334 13 1 0.016103152 0.015578127 -0.004509500 14 1 -0.013485043 0.016203052 -0.000774721 15 6 0.002234269 -0.010530508 0.020835487 16 6 0.020917339 0.043824072 0.015902929 17 6 0.020553428 0.009328349 -0.041612598 18 8 0.066127047 -0.009665519 -0.017594003 19 1 0.010687538 -0.055288800 0.047288774 20 1 0.006277636 0.051883468 0.037062750 21 6 0.017574275 -0.020161050 -0.038154067 22 8 0.007622304 0.061206171 0.007454593 23 8 -0.005809578 -0.058372201 0.020009486 ------------------------------------------------------------------- Cartesian Forces: Max 0.070021200 RMS 0.030220348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084667036 RMS 0.019494742 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 --- -0.03027 -0.02884 -0.00161 0.00352 0.00464 Eigenvalues --- 0.00601 0.00651 0.01024 0.01378 0.01586 Eigenvalues --- 0.01714 0.01826 0.02253 0.02715 0.02943 Eigenvalues --- 0.03175 0.03295 0.03642 0.03672 0.03909 Eigenvalues --- 0.04072 0.04176 0.04851 0.05446 0.05528 Eigenvalues --- 0.05633 0.05939 0.06314 0.06408 0.06615 Eigenvalues --- 0.07834 0.08478 0.09318 0.09455 0.09808 Eigenvalues --- 0.10536 0.11442 0.12598 0.13316 0.14198 Eigenvalues --- 0.16334 0.17443 0.18075 0.20468 0.22626 Eigenvalues --- 0.22718 0.23229 0.24533 0.29990 0.37421 Eigenvalues --- 0.38971 0.39606 0.39666 0.39853 0.40321 Eigenvalues --- 0.40614 0.40730 0.43474 0.44109 0.52962 Eigenvalues --- 0.61992 0.90762 0.91719 Eigenvectors required to have negative eigenvalues: R8 A33 A31 D71 A38 1 -0.77983 -0.19439 0.19298 0.16460 0.15480 D72 A37 D34 D31 A32 1 0.14725 -0.14685 -0.12721 -0.11777 0.11372 RFO step: Lambda0=3.767196889D-02 Lambda=-1.70751535D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.245 Iteration 1 RMS(Cart)= 0.04754865 RMS(Int)= 0.00253596 Iteration 2 RMS(Cart)= 0.00416665 RMS(Int)= 0.00042783 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00042782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57840 -0.02174 0.00000 -0.00714 -0.00726 2.57115 R2 2.93461 -0.05297 0.00000 -0.01718 -0.01745 2.91716 R3 2.03643 0.00983 0.00000 0.00546 0.00546 2.04188 R4 2.90844 -0.04767 0.00000 -0.03645 -0.03625 2.87219 R5 2.03719 0.01045 0.00000 0.00570 0.00570 2.04289 R6 2.98924 -0.03840 0.00000 -0.03042 -0.03035 2.95889 R7 2.03461 0.01375 0.00000 0.00554 0.00554 2.04015 R8 4.15414 -0.07596 0.00000 0.08129 0.08121 4.23534 R9 3.02513 -0.02449 0.00000 -0.01593 -0.01590 3.00923 R10 2.04667 0.02057 0.00000 0.00966 0.00966 2.05632 R11 2.05042 0.02146 0.00000 0.01153 0.01153 2.06196 R12 2.96673 -0.02684 0.00000 -0.00192 -0.00197 2.96476 R13 2.04970 0.02429 0.00000 0.01074 0.01074 2.06044 R14 2.04474 0.01890 0.00000 0.00860 0.00860 2.05334 R15 2.04365 0.01538 0.00000 0.01068 0.01068 2.05434 R16 3.58400 -0.08467 0.00000 -0.22992 -0.22980 3.35420 R17 2.76061 0.04392 0.00000 0.01912 0.01918 2.77980 R18 2.05425 0.04111 0.00000 0.01282 0.01282 2.06708 R19 2.96486 -0.05267 0.00000 -0.03106 -0.03110 2.93375 R20 2.98196 -0.05333 0.00000 -0.02774 -0.02773 2.95423 R21 2.07130 0.04021 0.00000 0.02553 0.02553 2.09683 R22 2.75095 -0.04980 0.00000 -0.03209 -0.03202 2.71893 R23 2.34502 -0.05824 0.00000 -0.00967 -0.00967 2.33535 R24 2.78050 -0.04958 0.00000 -0.01521 -0.01521 2.76529 R25 2.34180 -0.05830 0.00000 -0.01089 -0.01089 2.33091 A1 1.99996 0.01078 0.00000 0.00739 0.00720 2.00716 A2 2.12961 0.00355 0.00000 0.00376 0.00385 2.13346 A3 2.15086 -0.01404 0.00000 -0.01083 -0.01075 2.14011 A4 2.01122 0.00502 0.00000 -0.00164 -0.00134 2.00988 A5 2.12482 0.00567 0.00000 0.00532 0.00515 2.12998 A6 2.14543 -0.01040 0.00000 -0.00374 -0.00388 2.14154 A7 1.72941 0.01240 0.00000 0.02596 0.02560 1.75501 A8 1.93927 0.00355 0.00000 0.01560 0.01459 1.95386 A9 1.90224 -0.00833 0.00000 -0.03532 -0.03530 1.86694 A10 2.01563 0.01060 0.00000 0.02327 0.02275 2.03838 A11 1.97846 -0.01436 0.00000 -0.02329 -0.02335 1.95511 A12 1.89220 -0.00347 0.00000 -0.00670 -0.00621 1.88599 A13 1.90772 0.00940 0.00000 0.00346 0.00342 1.91114 A14 1.97848 -0.00116 0.00000 0.00755 0.00751 1.98599 A15 1.86450 -0.00691 0.00000 -0.01050 -0.01045 1.85405 A16 1.88493 0.00400 0.00000 0.00012 0.00006 1.88499 A17 1.90898 -0.00770 0.00000 -0.00023 -0.00020 1.90878 A18 1.91862 0.00198 0.00000 -0.00055 -0.00053 1.91809 A19 1.89719 -0.00005 0.00000 0.00489 0.00482 1.90202 A20 1.94768 -0.00098 0.00000 -0.00627 -0.00633 1.94135 A21 1.86909 0.00154 0.00000 0.00357 0.00365 1.87274 A22 1.77235 0.00890 0.00000 0.00694 0.00701 1.77936 A23 2.06699 -0.00820 0.00000 -0.00607 -0.00609 2.06090 A24 1.91051 -0.00102 0.00000 -0.00369 -0.00370 1.90681 A25 1.84857 0.00939 0.00000 0.00080 0.00058 1.84915 A26 1.88107 0.00386 0.00000 -0.00715 -0.00713 1.87394 A27 2.00560 -0.00647 0.00000 0.00131 0.00136 2.00696 A28 1.97222 0.00995 0.00000 -0.00606 -0.00604 1.96618 A29 1.83831 -0.01300 0.00000 0.01267 0.01267 1.85097 A30 1.91930 -0.00313 0.00000 -0.00139 -0.00136 1.91793 A31 1.74359 -0.00220 0.00000 -0.04504 -0.04470 1.69889 A32 1.44468 -0.00826 0.00000 -0.04156 -0.04009 1.40459 A33 2.66859 0.01507 0.00000 0.05906 0.05873 2.72732 A34 1.55165 0.02339 0.00000 0.02308 0.02225 1.57390 A35 1.85840 -0.01140 0.00000 -0.01538 -0.01522 1.84318 A36 1.59709 0.00498 0.00000 0.02915 0.03079 1.62788 A37 2.00207 -0.00278 0.00000 0.05118 0.05113 2.05320 A38 2.42678 0.01010 0.00000 -0.05686 -0.05693 2.36985 A39 1.53468 -0.00809 0.00000 0.03366 0.03357 1.56825 A40 1.85279 -0.00672 0.00000 0.00731 0.00701 1.85980 A41 1.54453 0.02163 0.00000 0.00677 0.00583 1.55036 A42 1.58154 0.00193 0.00000 -0.01561 -0.01445 1.56709 A43 1.91235 -0.00612 0.00000 -0.00838 -0.00848 1.90387 A44 2.20309 0.02712 0.00000 0.01900 0.01905 2.22214 A45 2.16774 -0.02100 0.00000 -0.01062 -0.01057 2.15717 A46 1.85841 0.02542 0.00000 0.01079 0.01101 1.86942 A47 1.90925 -0.00343 0.00000 0.00434 0.00423 1.91348 A48 2.21596 0.02602 0.00000 0.02251 0.02256 2.23851 A49 2.15793 -0.02257 0.00000 -0.02680 -0.02675 2.13117 D1 -0.09985 -0.00116 0.00000 -0.00774 -0.00777 -0.10762 D2 2.98050 0.00349 0.00000 -0.00897 -0.00915 2.97135 D3 3.11907 -0.00462 0.00000 -0.01172 -0.01170 3.10736 D4 -0.08377 0.00002 0.00000 -0.01295 -0.01308 -0.09685 D5 1.07537 -0.01633 0.00000 -0.01094 -0.01090 1.06448 D6 -3.09239 0.00255 0.00000 -0.02139 -0.02138 -3.11377 D7 -0.94602 -0.00300 0.00000 -0.02774 -0.02762 -0.97364 D8 -2.14460 -0.01191 0.00000 -0.00616 -0.00621 -2.15082 D9 -0.02918 0.00696 0.00000 -0.01662 -0.01670 -0.04588 D10 2.11719 0.00142 0.00000 -0.02296 -0.02294 2.09425 D11 -1.02316 0.01627 0.00000 0.01371 0.01380 -1.00936 D12 3.13193 -0.00437 0.00000 -0.03425 -0.03467 3.09726 D13 1.04791 0.00304 0.00000 -0.01303 -0.01344 1.03447 D14 2.18048 0.01093 0.00000 0.01460 0.01484 2.19532 D15 0.05238 -0.00971 0.00000 -0.03336 -0.03363 0.01875 D16 -2.03164 -0.00230 0.00000 -0.01213 -0.01241 -2.04404 D17 1.21769 -0.01900 0.00000 -0.02010 -0.02032 1.19737 D18 -2.96195 -0.00801 0.00000 -0.01250 -0.01276 -2.97471 D19 -0.84604 -0.01100 0.00000 -0.01577 -0.01605 -0.86208 D20 -2.99365 -0.00223 0.00000 0.02522 0.02547 -2.96818 D21 -0.89010 0.00875 0.00000 0.03281 0.03303 -0.85707 D22 1.22581 0.00576 0.00000 0.02954 0.02974 1.25555 D23 -0.79543 -0.01077 0.00000 0.01519 0.01532 -0.78011 D24 1.30812 0.00022 0.00000 0.02278 0.02287 1.33099 D25 -2.85916 -0.00277 0.00000 0.01951 0.01959 -2.83957 D26 -0.97007 0.00232 0.00000 -0.00268 -0.00284 -0.97291 D27 -2.49914 -0.02044 0.00000 -0.02488 -0.02613 -2.52527 D28 2.40399 -0.00739 0.00000 0.02309 0.02321 2.42720 D29 0.93763 0.00504 0.00000 -0.00383 -0.00347 0.93416 D30 -0.59143 -0.01772 0.00000 -0.02604 -0.02677 -0.61820 D31 -1.97149 -0.00467 0.00000 0.02193 0.02258 -1.94892 D32 -3.08312 0.00506 0.00000 0.00347 0.00363 -3.07948 D33 1.67101 -0.01770 0.00000 -0.01873 -0.01967 1.65134 D34 0.29095 -0.00465 0.00000 0.02924 0.02968 0.32063 D35 -0.32311 0.00227 0.00000 0.01848 0.01841 -0.30470 D36 1.61733 0.01235 0.00000 0.02624 0.02616 1.64349 D37 -2.57535 0.01151 0.00000 0.02034 0.02027 -2.55508 D38 -2.48290 -0.00473 0.00000 0.00695 0.00695 -2.47594 D39 -0.54245 0.00535 0.00000 0.01471 0.01470 -0.52776 D40 1.54805 0.00451 0.00000 0.00882 0.00881 1.55686 D41 1.71261 -0.00506 0.00000 0.00768 0.00767 1.72028 D42 -2.63013 0.00502 0.00000 0.01544 0.01542 -2.61471 D43 -0.53963 0.00418 0.00000 0.00954 0.00954 -0.53010 D44 -0.77064 0.01506 0.00000 0.00387 0.00379 -0.76685 D45 -2.82613 -0.00098 0.00000 0.01536 0.01533 -2.81080 D46 1.36150 0.00569 0.00000 0.01224 0.01220 1.37371 D47 -2.82589 0.01183 0.00000 0.00557 0.00551 -2.82038 D48 1.40180 -0.00421 0.00000 0.01706 0.01705 1.41885 D49 -0.69375 0.00246 0.00000 0.01394 0.01392 -0.67983 D50 1.36594 0.01100 0.00000 0.00839 0.00833 1.37427 D51 -0.68955 -0.00504 0.00000 0.01988 0.01987 -0.66969 D52 -2.78510 0.00163 0.00000 0.01677 0.01674 -2.76836 D53 0.86875 -0.00417 0.00000 0.00735 0.00699 0.87574 D54 -2.34363 0.00905 0.00000 0.04613 0.04545 -2.29818 D55 2.39398 0.01609 0.00000 0.02744 0.02816 2.42214 D56 -1.15852 -0.00374 0.00000 -0.00259 -0.00281 -1.16134 D57 1.91228 0.00948 0.00000 0.03619 0.03565 1.94792 D58 0.36671 0.01652 0.00000 0.01750 0.01835 0.38506 D59 2.99452 -0.00614 0.00000 -0.00217 -0.00244 2.99208 D60 -0.21786 0.00708 0.00000 0.03661 0.03602 -0.18185 D61 -1.76343 0.01412 0.00000 0.01792 0.01872 -1.74471 D62 0.05245 0.00120 0.00000 0.00274 0.00283 0.05528 D63 -3.04086 -0.00846 0.00000 -0.02042 -0.02194 -3.06279 D64 -1.46648 -0.00002 0.00000 -0.03491 -0.03546 -1.50194 D65 1.49181 -0.00292 0.00000 -0.03346 -0.03293 1.45888 D66 -1.60149 -0.01258 0.00000 -0.05662 -0.05770 -1.65919 D67 -0.02712 -0.00414 0.00000 -0.07110 -0.07122 -0.09834 D68 3.08437 0.00933 0.00000 0.00396 0.00545 3.08982 D69 -0.00893 -0.00034 0.00000 -0.01920 -0.01932 -0.02825 D70 1.56544 0.00811 0.00000 -0.03369 -0.03284 1.53260 D71 2.76306 0.00762 0.00000 -0.01235 -0.01228 2.75078 D72 -0.36841 0.00577 0.00000 -0.01700 -0.01695 -0.38535 D73 -0.13960 -0.00310 0.00000 0.01497 0.01518 -0.12441 D74 3.01213 -0.00495 0.00000 0.01032 0.01051 3.02264 D75 1.41900 0.02251 0.00000 0.04731 0.04657 1.46557 D76 -1.71246 0.02066 0.00000 0.04267 0.04189 -1.67056 D77 -2.91783 -0.00903 0.00000 -0.01962 -0.01872 -2.93654 D78 0.22663 -0.00776 0.00000 -0.02311 -0.02251 0.20412 D79 0.15682 0.00352 0.00000 0.01849 0.01835 0.17517 D80 -2.98191 0.00479 0.00000 0.01500 0.01455 -2.96735 D81 -1.38975 -0.01953 0.00000 0.01593 0.01654 -1.37321 D82 1.75471 -0.01827 0.00000 0.01245 0.01275 1.76746 D83 -0.24191 -0.01016 0.00000 -0.00991 -0.00966 -0.25157 D84 2.89688 -0.01130 0.00000 -0.00645 -0.00598 2.89091 D85 0.23625 0.01021 0.00000 -0.00014 -0.00060 0.23566 D86 -2.91506 0.01233 0.00000 0.00465 0.00407 -2.91099 Item Value Threshold Converged? Maximum Force 0.084667 0.000450 NO RMS Force 0.019495 0.000300 NO Maximum Displacement 0.223859 0.001800 NO RMS Displacement 0.050735 0.001200 NO Predicted change in Energy=-4.101444D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.329347 0.467350 -1.146371 2 6 0 2.400629 -0.881673 -0.984296 3 6 0 1.606627 -1.434459 0.187917 4 6 0 2.246727 -0.633300 1.371166 5 6 0 1.844973 0.902970 1.251734 6 6 0 1.338393 1.186018 -0.205885 7 1 0 1.663808 -2.511183 0.242091 8 1 0 2.935337 -1.515185 -1.678139 9 1 0 2.873726 0.984063 -1.923661 10 1 0 1.942245 -0.985038 2.354863 11 1 0 3.327322 -0.734489 1.258652 12 1 0 0.958730 1.126695 1.846174 13 1 0 2.682813 1.485974 1.624276 14 1 0 1.359591 2.243118 -0.458652 15 6 0 -0.535770 -0.868504 -0.148271 16 6 0 -0.329615 0.582751 -0.271622 17 6 0 -1.748955 1.224862 -0.402406 18 8 0 -2.745138 0.225226 -0.122266 19 1 0 -0.495427 -0.785033 0.941644 20 1 0 -0.399362 0.663552 0.832826 21 6 0 -2.074412 -1.074650 -0.164431 22 8 0 -2.702510 -2.135611 -0.200325 23 8 0 -2.017817 2.395019 -0.695131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360593 0.000000 3 C 2.433008 1.519900 0.000000 4 C 2.748863 2.373515 1.565778 0.000000 5 C 2.485013 2.914367 2.579164 1.592418 0.000000 6 C 1.543693 2.451451 2.663443 2.573339 1.568883 7 H 3.352972 2.168463 1.079601 2.267388 3.564918 8 H 2.140197 1.081049 2.292193 3.248101 3.952280 9 H 1.080519 2.141775 3.451601 3.723557 3.338868 10 H 3.810239 3.372059 2.238364 1.088159 2.188819 11 H 2.867840 2.431304 2.144114 1.091140 2.208773 12 H 3.356881 3.758214 3.119150 2.232073 1.090339 13 H 2.973049 3.534124 3.427861 2.178430 1.086580 14 H 2.136993 3.335324 3.742146 3.522645 2.226435 15 C 3.315057 3.053121 2.241247 3.179040 3.281169 16 C 2.801532 3.179100 2.833610 3.288627 2.674320 17 C 4.214245 4.689897 4.322083 4.750136 3.969397 18 O 5.182453 5.333595 4.667829 5.280730 4.839043 19 H 3.729292 3.479328 2.325616 2.779734 2.902238 20 H 3.376621 3.678261 2.973474 2.995566 2.295614 21 C 4.768130 4.553615 3.715328 4.607069 4.612817 22 O 5.743692 5.313097 4.383036 5.405688 5.658715 23 O 4.776753 5.508448 5.346145 5.623756 4.575767 6 7 8 9 10 6 C 0.000000 7 H 3.738431 0.000000 8 H 3.466158 2.509199 0.000000 9 H 2.312744 4.286155 2.512034 0.000000 10 H 3.411092 2.621154 4.187170 4.801123 0.000000 11 H 3.128746 2.637672 3.063965 3.645036 1.784066 12 H 2.087728 4.037867 4.827761 4.230746 2.384425 13 H 2.290617 4.350410 4.469527 3.588345 2.681063 14 H 1.087107 4.815285 4.253818 2.454400 4.321614 15 C 2.781522 2.772890 3.848022 4.267163 3.524176 16 C 1.774965 3.716189 4.127896 3.626524 3.810214 17 C 3.093840 5.101015 5.574759 4.872513 5.109907 18 O 4.195872 5.201874 6.141462 5.949159 5.438057 19 H 2.926561 2.851537 4.377959 4.763493 2.824790 20 H 2.090857 3.832046 4.708720 4.291160 3.243080 21 C 4.093846 4.025317 5.251948 5.640679 4.742194 22 O 5.230884 4.404716 5.861243 6.617905 5.424625 23 O 3.600721 6.205124 6.386683 5.237106 6.034015 11 12 13 14 15 11 H 0.000000 12 H 3.069107 0.000000 13 H 2.340840 1.775044 0.000000 14 H 3.960713 2.592163 2.581235 0.000000 15 C 4.113499 3.192516 4.364030 3.656627 0.000000 16 C 4.177326 2.537867 3.672187 2.375966 1.471005 17 C 5.689179 3.520981 4.880182 3.271554 2.432814 18 O 6.301013 4.290226 5.839738 4.586267 2.465407 19 H 3.836204 2.566603 3.965434 3.817279 1.093850 20 H 4.003002 1.756642 3.286726 2.693856 1.824377 21 C 5.596392 4.253046 5.690997 4.783987 1.552475 22 O 6.360082 5.313707 6.741421 5.978350 2.510585 23 O 6.494737 4.114208 5.319956 3.389083 3.625755 16 17 18 19 20 16 C 0.000000 17 C 1.563310 0.000000 18 O 2.446402 1.438795 0.000000 19 H 1.835849 2.723505 2.685838 0.000000 20 H 1.109594 1.913705 2.570407 1.455839 0.000000 21 C 2.408897 2.334590 1.463328 1.949480 2.611831 22 O 3.609046 3.498984 2.362512 2.828316 3.769245 23 O 2.512708 1.235816 2.359062 3.887085 2.819934 21 22 23 21 C 0.000000 22 O 1.233465 0.000000 23 O 3.510477 4.608714 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.203703 -0.665889 -1.235278 2 6 0 -2.332828 0.688527 -1.225399 3 6 0 -1.672649 1.391969 -0.050909 4 6 0 -2.397476 0.691439 1.147234 5 6 0 -1.937725 -0.830922 1.229942 6 6 0 -1.285152 -1.241749 -0.136352 7 1 0 -1.768795 2.465217 -0.117487 8 1 0 -2.818390 1.224199 -2.029110 9 1 0 -2.654501 -1.282311 -1.999689 10 1 0 -2.199902 1.155269 2.111555 11 1 0 -3.464984 0.735475 0.925707 12 1 0 -1.105865 -0.955020 1.923806 13 1 0 -2.788530 -1.406625 1.583996 14 1 0 -1.248584 -2.319271 -0.275686 15 6 0 0.508927 0.883819 -0.126384 16 6 0 0.361557 -0.579719 -0.112513 17 6 0 1.806500 -1.172374 -0.042967 18 8 0 2.739139 -0.108621 0.219226 19 1 0 0.367032 0.911792 0.957863 20 1 0 0.327712 -0.543018 0.995957 21 6 0 2.034747 1.150945 -0.022955 22 8 0 2.629511 2.227698 -0.114028 23 8 0 2.139053 -2.354324 -0.183127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2775729 0.6111605 0.4886454 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.8778935420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004145 0.001804 -0.000111 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) = 0.172428555501 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.047608267 -0.020370950 0.026417600 2 6 -0.045815095 0.018317328 0.015781995 3 6 0.036365817 0.039278476 -0.031475579 4 6 -0.064145609 0.029623515 -0.029913509 5 6 -0.016565821 -0.051554814 -0.039679957 6 6 0.003301222 -0.038665556 -0.026558296 7 1 -0.017472487 -0.012476965 0.005596209 8 1 0.004478476 -0.010538033 -0.000816744 9 1 0.001390440 0.010411454 -0.003804024 10 1 -0.007037496 -0.008793520 0.013707935 11 1 0.018099893 -0.002400948 -0.000382844 12 1 -0.007946477 0.001817199 0.024807407 13 1 0.013013667 0.014187179 -0.005250349 14 1 -0.010746079 0.014925898 0.000575630 15 6 0.005644891 0.001756267 0.024588120 16 6 0.034438208 0.046115093 0.023418331 17 6 0.021815650 0.003764366 -0.039493084 18 8 0.052488423 -0.011527546 -0.014901848 19 1 0.009874119 -0.053286507 0.038164728 20 1 0.000377562 0.044079698 0.032307608 21 6 0.017207229 -0.017546602 -0.036982875 22 8 0.006825400 0.048067214 0.006698875 23 8 -0.007983665 -0.045182246 0.017194668 ------------------------------------------------------------------- Cartesian Forces: Max 0.064145609 RMS 0.026690693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083596088 RMS 0.016981503 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 --- -0.03244 -0.02221 -0.00212 0.00351 0.00461 Eigenvalues --- 0.00596 0.00649 0.01026 0.01377 0.01582 Eigenvalues --- 0.01706 0.01826 0.02251 0.02712 0.02945 Eigenvalues --- 0.03172 0.03311 0.03639 0.03667 0.03901 Eigenvalues --- 0.04058 0.04169 0.04840 0.05477 0.05541 Eigenvalues --- 0.05611 0.05966 0.06315 0.06421 0.06639 Eigenvalues --- 0.07828 0.08467 0.09328 0.09449 0.09872 Eigenvalues --- 0.10535 0.11431 0.12888 0.13324 0.14202 Eigenvalues --- 0.16324 0.17427 0.18057 0.20436 0.22629 Eigenvalues --- 0.22706 0.23245 0.24704 0.30155 0.37444 Eigenvalues --- 0.38958 0.39606 0.39666 0.39849 0.40322 Eigenvalues --- 0.40641 0.40734 0.43474 0.44105 0.52930 Eigenvalues --- 0.62002 0.90762 0.91788 Eigenvectors required to have negative eigenvalues: R8 A31 A33 D71 D72 1 0.78988 -0.17834 0.17489 -0.16209 -0.14316 D34 A38 A37 D31 D28 1 0.13290 -0.12884 0.12693 0.12484 0.11125 RFO step: Lambda0=3.590444515D-02 Lambda=-1.46439301D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.260 Iteration 1 RMS(Cart)= 0.04533797 RMS(Int)= 0.00271994 Iteration 2 RMS(Cart)= 0.00447840 RMS(Int)= 0.00044346 Iteration 3 RMS(Cart)= 0.00000415 RMS(Int)= 0.00044344 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57115 -0.01697 0.00000 -0.00577 -0.00581 2.56533 R2 2.91716 -0.04436 0.00000 -0.01332 -0.01352 2.90364 R3 2.04188 0.00842 0.00000 0.00528 0.00528 2.04716 R4 2.87219 -0.03899 0.00000 -0.02971 -0.02953 2.84267 R5 2.04289 0.00891 0.00000 0.00550 0.00550 2.04838 R6 2.95889 -0.03179 0.00000 -0.02804 -0.02799 2.93090 R7 2.04015 0.01180 0.00000 0.00515 0.00515 2.04530 R8 4.23534 -0.07049 0.00000 0.08925 0.08907 4.32442 R9 3.00923 -0.02101 0.00000 -0.01747 -0.01743 2.99180 R10 2.05632 0.01720 0.00000 0.00926 0.00926 2.06558 R11 2.06196 0.01819 0.00000 0.01156 0.01156 2.07352 R12 2.96476 -0.02047 0.00000 0.00308 0.00304 2.96780 R13 2.06044 0.02036 0.00000 0.01059 0.01059 2.07103 R14 2.05334 0.01585 0.00000 0.00828 0.00828 2.06162 R15 2.05434 0.01417 0.00000 0.01344 0.01344 2.06777 R16 3.35420 -0.08360 0.00000 -0.23267 -0.23248 3.12172 R17 2.77980 0.03888 0.00000 0.02277 0.02278 2.80258 R18 2.06708 0.03433 0.00000 0.01101 0.01101 2.07808 R19 2.93375 -0.04425 0.00000 -0.02411 -0.02421 2.90954 R20 2.95423 -0.04518 0.00000 -0.01927 -0.01921 2.93502 R21 2.09683 0.03534 0.00000 0.02826 0.02826 2.12509 R22 2.71893 -0.03971 0.00000 -0.01813 -0.01801 2.70092 R23 2.33535 -0.04512 0.00000 -0.00782 -0.00782 2.32753 R24 2.76529 -0.04139 0.00000 -0.01877 -0.01877 2.74652 R25 2.33091 -0.04502 0.00000 -0.00748 -0.00748 2.32343 A1 2.00716 0.00885 0.00000 0.00638 0.00627 2.01344 A2 2.13346 0.00341 0.00000 0.00439 0.00444 2.13790 A3 2.14011 -0.01200 0.00000 -0.01041 -0.01038 2.12973 A4 2.00988 0.00408 0.00000 -0.00209 -0.00179 2.00808 A5 2.12998 0.00509 0.00000 0.00582 0.00565 2.13563 A6 2.14154 -0.00892 0.00000 -0.00379 -0.00392 2.13762 A7 1.75501 0.01133 0.00000 0.02610 0.02567 1.78067 A8 1.95386 0.00284 0.00000 0.01529 0.01415 1.96801 A9 1.86694 -0.00911 0.00000 -0.04161 -0.04152 1.82542 A10 2.03838 0.00901 0.00000 0.02302 0.02249 2.06087 A11 1.95511 -0.01194 0.00000 -0.01910 -0.01920 1.93591 A12 1.88599 -0.00291 0.00000 -0.00752 -0.00703 1.87896 A13 1.91114 0.00818 0.00000 0.00357 0.00355 1.91469 A14 1.98599 -0.00053 0.00000 0.00782 0.00775 1.99374 A15 1.85405 -0.00648 0.00000 -0.01167 -0.01161 1.84244 A16 1.88499 0.00329 0.00000 0.00070 0.00063 1.88562 A17 1.90878 -0.00634 0.00000 0.00049 0.00053 1.90931 A18 1.91809 0.00147 0.00000 -0.00113 -0.00111 1.91697 A19 1.90202 -0.00012 0.00000 0.00559 0.00556 1.90758 A20 1.94135 -0.00179 0.00000 -0.00880 -0.00887 1.93248 A21 1.87274 0.00214 0.00000 0.00538 0.00544 1.87819 A22 1.77936 0.00865 0.00000 0.00941 0.00949 1.78885 A23 2.06090 -0.00732 0.00000 -0.00783 -0.00789 2.05301 A24 1.90681 -0.00150 0.00000 -0.00465 -0.00465 1.90217 A25 1.84915 0.00795 0.00000 -0.00145 -0.00176 1.84738 A26 1.87394 0.00317 0.00000 -0.01012 -0.01010 1.86385 A27 2.00696 -0.00616 0.00000 0.00078 0.00072 2.00767 A28 1.96618 0.00825 0.00000 -0.01109 -0.01117 1.95500 A29 1.85097 -0.01036 0.00000 0.02026 0.02044 1.87141 A30 1.91793 -0.00220 0.00000 0.00121 0.00122 1.91915 A31 1.69889 -0.00186 0.00000 -0.04317 -0.04278 1.65611 A32 1.40459 -0.00662 0.00000 -0.04067 -0.03905 1.36554 A33 2.72732 0.01278 0.00000 0.05341 0.05297 2.78029 A34 1.57390 0.02082 0.00000 0.02332 0.02250 1.59640 A35 1.84318 -0.00961 0.00000 -0.01212 -0.01184 1.83133 A36 1.62788 0.00489 0.00000 0.02969 0.03130 1.65918 A37 2.05320 -0.00113 0.00000 0.04825 0.04798 2.10118 A38 2.36985 0.00765 0.00000 -0.04915 -0.04910 2.32075 A39 1.56825 -0.00529 0.00000 0.04157 0.04141 1.60966 A40 1.85980 -0.00624 0.00000 0.00182 0.00140 1.86121 A41 1.55036 0.01839 0.00000 0.00390 0.00276 1.55312 A42 1.56709 0.00078 0.00000 -0.01665 -0.01544 1.55164 A43 1.90387 -0.00503 0.00000 -0.00601 -0.00606 1.89781 A44 2.22214 0.02395 0.00000 0.01828 0.01830 2.24044 A45 2.15717 -0.01892 0.00000 -0.01227 -0.01225 2.14492 A46 1.86942 0.02123 0.00000 0.00774 0.00793 1.87735 A47 1.91348 -0.00227 0.00000 0.00732 0.00708 1.92057 A48 2.23851 0.02286 0.00000 0.01806 0.01817 2.25669 A49 2.13117 -0.02057 0.00000 -0.02536 -0.02525 2.10593 D1 -0.10762 -0.00100 0.00000 -0.00788 -0.00798 -0.11560 D2 2.97135 0.00300 0.00000 -0.00901 -0.00922 2.96213 D3 3.10736 -0.00431 0.00000 -0.01270 -0.01275 3.09462 D4 -0.09685 -0.00031 0.00000 -0.01383 -0.01399 -0.11084 D5 1.06448 -0.01417 0.00000 -0.00949 -0.00942 1.05506 D6 -3.11377 0.00134 0.00000 -0.02845 -0.02844 3.14098 D7 -0.97364 -0.00325 0.00000 -0.03398 -0.03396 -1.00760 D8 -2.15082 -0.01013 0.00000 -0.00395 -0.00398 -2.15480 D9 -0.04588 0.00538 0.00000 -0.02291 -0.02301 -0.06889 D10 2.09425 0.00080 0.00000 -0.02844 -0.02852 2.06573 D11 -1.00936 0.01435 0.00000 0.01334 0.01351 -0.99585 D12 3.09726 -0.00483 0.00000 -0.03797 -0.03835 3.05891 D13 1.03447 0.00276 0.00000 -0.01159 -0.01206 1.02240 D14 2.19532 0.00976 0.00000 0.01410 0.01437 2.20968 D15 0.01875 -0.00943 0.00000 -0.03721 -0.03749 -0.01874 D16 -2.04404 -0.00184 0.00000 -0.01083 -0.01121 -2.05525 D17 1.19737 -0.01737 0.00000 -0.02231 -0.02251 1.17486 D18 -2.97471 -0.00756 0.00000 -0.01351 -0.01376 -2.98847 D19 -0.86208 -0.01052 0.00000 -0.01825 -0.01852 -0.88060 D20 -2.96818 -0.00113 0.00000 0.02710 0.02736 -2.94082 D21 -0.85707 0.00868 0.00000 0.03589 0.03611 -0.82096 D22 1.25555 0.00572 0.00000 0.03115 0.03136 1.28691 D23 -0.78011 -0.00836 0.00000 0.01885 0.01898 -0.76113 D24 1.33099 0.00145 0.00000 0.02765 0.02773 1.35872 D25 -2.83957 -0.00150 0.00000 0.02291 0.02298 -2.81659 D26 -0.97291 0.00062 0.00000 -0.00956 -0.00960 -0.98251 D27 -2.52527 -0.02011 0.00000 -0.03539 -0.03648 -2.56175 D28 2.42720 -0.00768 0.00000 0.02359 0.02380 2.45099 D29 0.93416 0.00351 0.00000 -0.01005 -0.00961 0.92454 D30 -0.61820 -0.01722 0.00000 -0.03588 -0.03649 -0.65469 D31 -1.94892 -0.00480 0.00000 0.02310 0.02378 -1.92513 D32 -3.07948 0.00395 0.00000 -0.00026 -0.00013 -3.07961 D33 1.65134 -0.01678 0.00000 -0.02608 -0.02700 1.62434 D34 0.32063 -0.00436 0.00000 0.03289 0.03327 0.35389 D35 -0.30470 0.00320 0.00000 0.02264 0.02254 -0.28216 D36 1.64349 0.01253 0.00000 0.03236 0.03227 1.67576 D37 -2.55508 0.01099 0.00000 0.02496 0.02487 -2.53021 D38 -2.47594 -0.00350 0.00000 0.01024 0.01022 -2.46573 D39 -0.52776 0.00583 0.00000 0.01996 0.01995 -0.50781 D40 1.55686 0.00430 0.00000 0.01256 0.01255 1.56941 D41 1.72028 -0.00356 0.00000 0.01091 0.01089 1.73117 D42 -2.61471 0.00577 0.00000 0.02063 0.02062 -2.59410 D43 -0.53010 0.00423 0.00000 0.01323 0.01322 -0.51688 D44 -0.76685 0.01204 0.00000 -0.00076 -0.00080 -0.76764 D45 -2.81080 -0.00108 0.00000 0.01829 0.01825 -2.79255 D46 1.37371 0.00361 0.00000 0.01000 0.00999 1.38369 D47 -2.82038 0.00981 0.00000 0.00221 0.00217 -2.81822 D48 1.41885 -0.00332 0.00000 0.02126 0.02121 1.44006 D49 -0.67983 0.00138 0.00000 0.01298 0.01295 -0.66688 D50 1.37427 0.00935 0.00000 0.00544 0.00540 1.37967 D51 -0.66969 -0.00377 0.00000 0.02449 0.02445 -0.64524 D52 -2.76836 0.00092 0.00000 0.01621 0.01618 -2.75217 D53 0.87574 -0.00374 0.00000 0.00741 0.00697 0.88271 D54 -2.29818 0.00986 0.00000 0.05222 0.05164 -2.24655 D55 2.42214 0.01426 0.00000 0.03285 0.03367 2.45581 D56 -1.16134 -0.00323 0.00000 -0.00474 -0.00507 -1.16641 D57 1.94792 0.01037 0.00000 0.04007 0.03959 1.98752 D58 0.38506 0.01478 0.00000 0.02069 0.02163 0.40669 D59 2.99208 -0.00563 0.00000 -0.00436 -0.00480 2.98727 D60 -0.18185 0.00797 0.00000 0.04045 0.03986 -0.14198 D61 -1.74471 0.01238 0.00000 0.02107 0.02190 -1.72281 D62 0.05528 0.00213 0.00000 0.00745 0.00745 0.06273 D63 -3.06279 -0.00799 0.00000 -0.02395 -0.02549 -3.08829 D64 -1.50194 -0.00156 0.00000 -0.04020 -0.04082 -1.54277 D65 1.45888 -0.00180 0.00000 -0.02973 -0.02921 1.42967 D66 -1.65919 -0.01192 0.00000 -0.06112 -0.06215 -1.72134 D67 -0.09834 -0.00549 0.00000 -0.07737 -0.07748 -0.17582 D68 3.08982 0.00892 0.00000 0.00739 0.00901 3.09884 D69 -0.02825 -0.00120 0.00000 -0.02400 -0.02393 -0.05218 D70 1.53260 0.00523 0.00000 -0.04025 -0.03926 1.49335 D71 2.75078 0.00739 0.00000 -0.01510 -0.01510 2.73568 D72 -0.38535 0.00506 0.00000 -0.01973 -0.01971 -0.40506 D73 -0.12441 -0.00185 0.00000 0.01970 0.01980 -0.10462 D74 3.02264 -0.00418 0.00000 0.01507 0.01519 3.03782 D75 1.46557 0.02058 0.00000 0.05153 0.05085 1.51642 D76 -1.67056 0.01825 0.00000 0.04690 0.04624 -1.62432 D77 -2.93654 -0.00911 0.00000 -0.02125 -0.02036 -2.95691 D78 0.20412 -0.00827 0.00000 -0.02561 -0.02499 0.17913 D79 0.17517 0.00350 0.00000 0.02090 0.02062 0.19579 D80 -2.96735 0.00433 0.00000 0.01654 0.01599 -2.95136 D81 -1.37321 -0.01599 0.00000 0.02181 0.02238 -1.35083 D82 1.76746 -0.01515 0.00000 0.01745 0.01775 1.78520 D83 -0.25157 -0.00889 0.00000 -0.00926 -0.00902 -0.26060 D84 2.89091 -0.00972 0.00000 -0.00511 -0.00472 2.88619 D85 0.23566 0.00813 0.00000 -0.00445 -0.00488 0.23078 D86 -2.91099 0.01045 0.00000 0.00000 -0.00059 -2.91158 Item Value Threshold Converged? Maximum Force 0.083596 0.000450 NO RMS Force 0.016982 0.000300 NO Maximum Displacement 0.208116 0.001800 NO RMS Displacement 0.048723 0.001200 NO Predicted change in Energy=-3.694271D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.256810 0.460647 -1.148114 2 6 0 2.388729 -0.880095 -0.981206 3 6 0 1.661404 -1.448823 0.206393 4 6 0 2.260643 -0.626102 1.376665 5 6 0 1.808429 0.886049 1.252574 6 6 0 1.264465 1.147751 -0.197274 7 1 0 1.723758 -2.528114 0.258060 8 1 0 2.927009 -1.502449 -1.686822 9 1 0 2.763596 1.001370 -1.938271 10 1 0 1.975369 -0.984332 2.369172 11 1 0 3.349228 -0.691980 1.255755 12 1 0 0.927344 1.079643 1.874905 13 1 0 2.633934 1.507282 1.603014 14 1 0 1.268834 2.212121 -0.451060 15 6 0 -0.531742 -0.896174 -0.142008 16 6 0 -0.278648 0.560823 -0.254119 17 6 0 -1.664239 1.240901 -0.426992 18 8 0 -2.685226 0.278089 -0.156102 19 1 0 -0.461117 -0.852717 0.954535 20 1 0 -0.399398 0.647340 0.860575 21 6 0 -2.064701 -1.036060 -0.174030 22 8 0 -2.753198 -2.054110 -0.209129 23 8 0 -1.910017 2.407412 -0.736631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357516 0.000000 3 C 2.415630 1.504275 0.000000 4 C 2.748735 2.374968 1.550966 0.000000 5 C 2.478974 2.906163 2.562760 1.583192 0.000000 6 C 1.536541 2.447586 2.657574 2.572199 1.570492 7 H 3.345767 2.166548 1.082325 2.270941 3.557069 8 H 2.143156 1.083957 2.277914 3.255300 3.949201 9 H 1.083311 2.143925 3.437711 3.726987 3.332737 10 H 3.812935 3.377390 2.234265 1.093060 2.184716 11 H 2.881061 2.441709 2.126670 1.097259 2.205504 12 H 3.359952 3.759467 3.117037 2.221598 1.095941 13 H 2.967553 3.526739 3.411000 2.177592 1.090962 14 H 2.128296 3.331220 3.740169 3.518491 2.225309 15 C 3.260250 3.038694 2.288382 3.190097 3.255392 16 C 2.690318 3.117659 2.830998 3.242876 2.594568 17 C 4.062443 4.607855 4.323852 4.705697 3.873795 18 O 5.043920 5.269459 4.691142 5.256287 4.748359 19 H 3.678748 3.445209 2.328123 2.763608 2.874539 20 H 3.335435 3.674081 3.011438 2.993964 2.255026 21 C 4.675941 4.528675 3.768149 4.613168 4.553113 22 O 5.683825 5.330462 4.475236 5.449087 5.620458 23 O 4.617538 5.417263 5.339933 5.573386 4.483115 6 7 8 9 10 6 C 0.000000 7 H 3.732326 0.000000 8 H 3.465020 2.506465 0.000000 9 H 2.302150 4.285136 2.521714 0.000000 10 H 3.411423 2.627426 4.198231 4.808158 0.000000 11 H 3.137219 2.647440 3.081215 3.662268 1.792388 12 H 2.100527 4.032912 4.832366 4.232997 2.366992 13 H 2.290359 4.349913 4.468489 3.579589 2.688652 14 H 1.094217 4.814524 4.251433 2.431467 4.320904 15 C 2.721587 2.812572 3.836272 4.205531 3.549564 16 C 1.651942 3.716650 4.072587 3.505096 3.788107 17 C 2.939176 5.114029 5.494789 4.684770 5.100681 18 O 4.044510 5.242656 6.083634 5.778315 5.449024 19 H 2.882043 2.840020 4.344919 4.712191 2.820459 20 H 2.034182 3.867082 4.709120 4.238326 3.252344 21 C 3.981571 4.094551 5.236719 5.529568 4.774172 22 O 5.137476 4.526155 5.895139 6.539182 5.491030 23 O 3.457599 6.209118 6.291796 5.026287 6.020479 11 12 13 14 15 11 H 0.000000 12 H 3.063906 0.000000 13 H 2.338587 1.780239 0.000000 14 H 3.959175 2.609451 2.565056 0.000000 15 C 4.130057 3.178163 4.340876 3.605424 0.000000 16 C 4.124405 2.501266 3.581600 2.271623 1.483059 17 C 5.630500 3.470020 4.760901 3.089784 2.435334 18 O 6.272879 4.221153 5.735753 4.411583 2.452872 19 H 3.825611 2.551259 3.945816 3.789679 1.099674 20 H 4.000268 1.725107 3.239107 2.636650 1.845297 21 C 5.610108 4.198412 5.630599 4.662604 1.539661 22 O 6.421907 5.264028 6.707351 5.868219 2.506030 23 O 6.421487 4.078444 5.189572 3.197622 3.628622 16 17 18 19 20 16 C 0.000000 17 C 1.553144 0.000000 18 O 2.425111 1.429266 0.000000 19 H 1.868752 2.781970 2.731098 0.000000 20 H 1.124548 1.899992 2.528831 1.504264 0.000000 21 C 2.397172 2.325706 1.453395 1.969455 2.584082 22 O 3.600457 3.477123 2.333791 2.837444 3.739314 23 O 2.510792 1.231678 2.339226 3.948139 2.816184 21 22 23 21 C 0.000000 22 O 1.229506 0.000000 23 O 3.492556 4.571038 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.102514 -0.691984 -1.236163 2 6 0 -2.309937 0.649559 -1.245561 3 6 0 -1.738288 1.390816 -0.068021 4 6 0 -2.421716 0.675812 1.126630 5 6 0 -1.893155 -0.812888 1.230995 6 6 0 -1.187527 -1.208636 -0.115080 7 1 0 -1.852940 2.463701 -0.152870 8 1 0 -2.797040 1.155586 -2.071170 9 1 0 -2.498468 -1.347446 -2.002421 10 1 0 -2.259291 1.161138 2.092475 11 1 0 -3.493166 0.666334 0.890237 12 1 0 -1.075439 -0.884062 1.957190 13 1 0 -2.723199 -1.434945 1.569035 14 1 0 -1.118370 -2.293687 -0.238339 15 6 0 0.501512 0.925390 -0.126036 16 6 0 0.325739 -0.546702 -0.087124 17 6 0 1.750275 -1.163529 -0.037371 18 8 0 2.693648 -0.120346 0.216830 19 1 0 0.316929 1.004366 0.955156 20 1 0 0.331226 -0.497638 1.036340 21 6 0 2.021620 1.146235 -0.020886 22 8 0 2.664744 2.190427 -0.108854 23 8 0 2.078322 -2.342304 -0.178467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2947600 0.6237047 0.4993197 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.2637782374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003996 0.002702 -0.001215 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.137141503699 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038272322 -0.016228140 0.020508893 2 6 -0.039928478 0.012450076 0.012588829 3 6 0.030859799 0.032960062 -0.030761888 4 6 -0.057777765 0.024741641 -0.024796911 5 6 -0.011932446 -0.045151501 -0.032453089 6 6 0.002063646 -0.031315246 -0.028679411 7 1 -0.017102935 -0.010653535 0.006143818 8 1 0.004071207 -0.008728478 -0.000521022 9 1 0.000429717 0.008775905 -0.003321384 10 1 -0.005579953 -0.008201610 0.010912121 11 1 0.015221950 -0.001344709 0.000906663 12 1 -0.004290571 0.001859819 0.022883048 13 1 0.010213033 0.012606223 -0.006019077 14 1 -0.007743464 0.013893984 0.001835558 15 6 0.008484139 0.012647284 0.028007271 16 6 0.029544121 0.041162145 0.029975434 17 6 0.020995241 -0.001673590 -0.036512237 18 8 0.042160968 -0.010144426 -0.012941940 19 1 0.008787337 -0.050682819 0.029561584 20 1 -0.004198101 0.036852327 0.027670146 21 6 0.017190715 -0.016562232 -0.035566994 22 8 0.005649475 0.037317269 0.006016155 23 8 -0.008845313 -0.034580449 0.014564432 ------------------------------------------------------------------- Cartesian Forces: Max 0.057777765 RMS 0.023336313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068261570 RMS 0.014307327 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 --- -0.03693 -0.00414 0.00282 0.00383 0.00513 Eigenvalues --- 0.00619 0.00963 0.01218 0.01386 0.01615 Eigenvalues --- 0.01725 0.02137 0.02274 0.02712 0.02948 Eigenvalues --- 0.03214 0.03429 0.03638 0.03679 0.03931 Eigenvalues --- 0.04073 0.04246 0.04842 0.05462 0.05541 Eigenvalues --- 0.05579 0.06173 0.06306 0.06550 0.06631 Eigenvalues --- 0.07916 0.08503 0.09324 0.09496 0.09853 Eigenvalues --- 0.10517 0.11400 0.13193 0.13600 0.14192 Eigenvalues --- 0.16310 0.17410 0.18033 0.20396 0.22600 Eigenvalues --- 0.22680 0.23247 0.24656 0.30201 0.37470 Eigenvalues --- 0.38946 0.39606 0.39666 0.39846 0.40322 Eigenvalues --- 0.40661 0.40745 0.43473 0.44101 0.52786 Eigenvalues --- 0.61925 0.90763 0.91791 Eigenvectors required to have negative eigenvalues: R8 A33 A31 D71 D34 1 0.78527 0.15738 -0.15693 -0.14465 0.13349 D31 D66 D72 D28 A32 1 0.13086 -0.13010 -0.12990 0.11442 -0.11376 RFO step: Lambda0=2.929397817D-02 Lambda=-1.13357825D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.06277085 RMS(Int)= 0.00266383 Iteration 2 RMS(Cart)= 0.00291036 RMS(Int)= 0.00136929 Iteration 3 RMS(Cart)= 0.00001187 RMS(Int)= 0.00136928 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00136928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56533 -0.01261 0.00000 -0.00198 -0.00091 2.56442 R2 2.90364 -0.03650 0.00000 -0.02988 -0.02913 2.87451 R3 2.04716 0.00700 0.00000 0.00740 0.00740 2.05456 R4 2.84267 -0.03127 0.00000 -0.04020 -0.03999 2.80268 R5 2.04838 0.00737 0.00000 0.00792 0.00792 2.05630 R6 2.93090 -0.02559 0.00000 -0.03499 -0.03551 2.89539 R7 2.04530 0.00993 0.00000 0.00843 0.00843 2.05372 R8 4.32442 -0.06317 0.00000 0.13129 0.13050 4.45492 R9 2.99180 -0.01768 0.00000 -0.03125 -0.03273 2.95907 R10 2.06558 0.01405 0.00000 0.01231 0.01231 2.07790 R11 2.07352 0.01508 0.00000 0.01616 0.01616 2.08968 R12 2.96780 -0.01557 0.00000 -0.01027 -0.01099 2.95681 R13 2.07103 0.01677 0.00000 0.01487 0.01487 2.08590 R14 2.06162 0.01297 0.00000 0.01181 0.01181 2.07343 R15 2.06777 0.01306 0.00000 0.01709 0.01709 2.08487 R16 3.12172 -0.06826 0.00000 -0.13270 -0.13150 2.99022 R17 2.80258 0.03260 0.00000 0.02666 0.02707 2.82965 R18 2.07808 0.02804 0.00000 0.01788 0.01788 2.09596 R19 2.90954 -0.03714 0.00000 -0.02658 -0.02720 2.88234 R20 2.93502 -0.03832 0.00000 -0.04201 -0.04166 2.89336 R21 2.12509 0.03071 0.00000 0.03009 0.03009 2.15517 R22 2.70092 -0.03318 0.00000 -0.02481 -0.02409 2.67683 R23 2.32753 -0.03465 0.00000 -0.00814 -0.00814 2.31939 R24 2.74652 -0.03348 0.00000 -0.02695 -0.02693 2.71959 R25 2.32343 -0.03423 0.00000 -0.00848 -0.00848 2.31495 A1 2.01344 0.00664 0.00000 0.00342 0.00268 2.01612 A2 2.13790 0.00336 0.00000 0.00709 0.00749 2.14538 A3 2.12973 -0.00979 0.00000 -0.01003 -0.00972 2.12001 A4 2.00808 0.00386 0.00000 0.00082 -0.00040 2.00768 A5 2.13563 0.00423 0.00000 0.00695 0.00753 2.14316 A6 2.13762 -0.00786 0.00000 -0.00772 -0.00706 2.13056 A7 1.78067 0.00961 0.00000 0.03949 0.04002 1.82069 A8 1.96801 0.00219 0.00000 0.01538 0.01366 1.98166 A9 1.82542 -0.00862 0.00000 -0.05519 -0.05674 1.76868 A10 2.06087 0.00757 0.00000 0.01917 0.01749 2.07836 A11 1.93591 -0.00909 0.00000 0.00765 0.00795 1.94386 A12 1.87896 -0.00330 0.00000 -0.03239 -0.03119 1.84777 A13 1.91469 0.00732 0.00000 0.01291 0.01205 1.92674 A14 1.99374 -0.00057 0.00000 0.00604 0.00621 1.99995 A15 1.84244 -0.00563 0.00000 -0.01974 -0.01953 1.82291 A16 1.88562 0.00297 0.00000 0.00363 0.00301 1.88863 A17 1.90931 -0.00558 0.00000 -0.00096 0.00013 1.90944 A18 1.91697 0.00102 0.00000 -0.00240 -0.00251 1.91446 A19 1.90758 -0.00033 0.00000 0.00326 0.00311 1.91069 A20 1.93248 -0.00236 0.00000 -0.01248 -0.01293 1.91954 A21 1.87819 0.00278 0.00000 0.01100 0.01147 1.88966 A22 1.78885 0.00835 0.00000 0.01838 0.01845 1.80730 A23 2.05301 -0.00670 0.00000 -0.01308 -0.01303 2.03998 A24 1.90217 -0.00177 0.00000 -0.00834 -0.00831 1.89386 A25 1.84738 0.00702 0.00000 0.01077 0.01081 1.85819 A26 1.86385 0.00253 0.00000 0.00230 0.00309 1.86694 A27 2.00767 -0.00609 0.00000 -0.01661 -0.01826 1.98941 A28 1.95500 0.00657 0.00000 -0.00431 -0.00531 1.94969 A29 1.87141 -0.00859 0.00000 0.00323 0.00489 1.87630 A30 1.91915 -0.00075 0.00000 0.00441 0.00450 1.92365 A31 1.65611 -0.00023 0.00000 -0.07776 -0.07647 1.57964 A32 1.36554 -0.00526 0.00000 -0.02435 -0.01860 1.34693 A33 2.78029 0.01020 0.00000 0.08807 0.08608 2.86637 A34 1.59640 0.01838 0.00000 0.03637 0.03657 1.63297 A35 1.83133 -0.00879 0.00000 -0.01489 -0.01306 1.81827 A36 1.65918 0.00461 0.00000 0.01051 0.01482 1.67400 A37 2.10118 -0.00180 0.00000 0.07382 0.07136 2.17254 A38 2.32075 0.00642 0.00000 -0.07697 -0.07657 2.24418 A39 1.60966 -0.00299 0.00000 0.02238 0.02360 1.63326 A40 1.86121 -0.00473 0.00000 0.00231 0.00070 1.86191 A41 1.55312 0.01540 0.00000 0.01496 0.01360 1.56672 A42 1.55164 0.00018 0.00000 0.03891 0.04132 1.59297 A43 1.89781 -0.00422 0.00000 -0.00157 -0.00108 1.89673 A44 2.24044 0.02084 0.00000 0.03084 0.03057 2.27101 A45 2.14492 -0.01661 0.00000 -0.02923 -0.02949 2.11544 A46 1.87735 0.01737 0.00000 0.00903 0.00952 1.88687 A47 1.92057 -0.00126 0.00000 0.00404 0.00296 1.92353 A48 2.25669 0.01945 0.00000 0.02616 0.02669 2.28338 A49 2.10593 -0.01819 0.00000 -0.03020 -0.02966 2.07626 D1 -0.11560 -0.00048 0.00000 -0.00636 -0.00706 -0.12266 D2 2.96213 0.00301 0.00000 -0.00574 -0.00632 2.95581 D3 3.09462 -0.00364 0.00000 -0.01374 -0.01432 3.08030 D4 -0.11084 -0.00015 0.00000 -0.01312 -0.01358 -0.12442 D5 1.05506 -0.01224 0.00000 -0.01451 -0.01411 1.04096 D6 3.14098 0.00019 0.00000 -0.01289 -0.01316 3.12781 D7 -1.00760 -0.00286 0.00000 -0.01636 -0.01696 -1.02456 D8 -2.15480 -0.00853 0.00000 -0.00643 -0.00623 -2.16103 D9 -0.06889 0.00389 0.00000 -0.00481 -0.00529 -0.07417 D10 2.06573 0.00084 0.00000 -0.00828 -0.00908 2.05664 D11 -0.99585 0.01258 0.00000 0.02986 0.03038 -0.96547 D12 3.05891 -0.00474 0.00000 -0.03038 -0.03063 3.02828 D13 1.02240 0.00328 0.00000 0.03374 0.03276 1.05516 D14 2.20968 0.00859 0.00000 0.02864 0.02906 2.23874 D15 -0.01874 -0.00873 0.00000 -0.03159 -0.03195 -0.05069 D16 -2.05525 -0.00071 0.00000 0.03252 0.03144 -2.02381 D17 1.17486 -0.01563 0.00000 -0.04616 -0.04575 1.12911 D18 -2.98847 -0.00671 0.00000 -0.02761 -0.02818 -3.01665 D19 -0.88060 -0.00966 0.00000 -0.04064 -0.04107 -0.92167 D20 -2.94082 -0.00053 0.00000 0.01678 0.01817 -2.92265 D21 -0.82096 0.00839 0.00000 0.03533 0.03573 -0.78523 D22 1.28691 0.00545 0.00000 0.02230 0.02285 1.30976 D23 -0.76113 -0.00717 0.00000 -0.00581 -0.00394 -0.76508 D24 1.35872 0.00175 0.00000 0.01274 0.01362 1.37235 D25 -2.81659 -0.00119 0.00000 -0.00029 0.00074 -2.81585 D26 -0.98251 -0.00084 0.00000 -0.07790 -0.07524 -1.05775 D27 -2.56175 -0.01928 0.00000 -0.12927 -0.12855 -2.69030 D28 2.45099 -0.00769 0.00000 -0.00052 0.00175 2.45274 D29 0.92454 0.00218 0.00000 -0.05688 -0.05465 0.86990 D30 -0.65469 -0.01627 0.00000 -0.10824 -0.10796 -0.76265 D31 -1.92513 -0.00467 0.00000 0.02051 0.02234 -1.90280 D32 -3.07961 0.00272 0.00000 -0.05129 -0.05015 -3.12977 D33 1.62434 -0.01573 0.00000 -0.10265 -0.10347 1.52087 D34 0.35389 -0.00414 0.00000 0.02610 0.02683 0.38073 D35 -0.28216 0.00337 0.00000 0.04015 0.04010 -0.24206 D36 1.67576 0.01191 0.00000 0.05726 0.05690 1.73266 D37 -2.53021 0.01011 0.00000 0.04669 0.04633 -2.48389 D38 -2.46573 -0.00265 0.00000 0.02183 0.02225 -2.44348 D39 -0.50781 0.00589 0.00000 0.03894 0.03905 -0.46876 D40 1.56941 0.00409 0.00000 0.02836 0.02847 1.59788 D41 1.73117 -0.00243 0.00000 0.02313 0.02343 1.75460 D42 -2.59410 0.00610 0.00000 0.04024 0.04023 -2.55387 D43 -0.51688 0.00430 0.00000 0.02967 0.02965 -0.48723 D44 -0.76764 0.00947 0.00000 -0.00832 -0.00848 -0.77612 D45 -2.79255 -0.00107 0.00000 -0.01519 -0.01579 -2.80834 D46 1.38369 0.00153 0.00000 -0.02016 -0.02134 1.36236 D47 -2.81822 0.00805 0.00000 -0.00482 -0.00451 -2.82273 D48 1.44006 -0.00248 0.00000 -0.01169 -0.01183 1.42823 D49 -0.66688 0.00012 0.00000 -0.01666 -0.01738 -0.68426 D50 1.37967 0.00789 0.00000 -0.00050 -0.00016 1.37951 D51 -0.64524 -0.00265 0.00000 -0.00737 -0.00748 -0.65271 D52 -2.75217 -0.00005 0.00000 -0.01234 -0.01303 -2.76520 D53 0.88271 -0.00369 0.00000 -0.06142 -0.06299 0.81972 D54 -2.24655 0.01012 0.00000 0.04238 0.04107 -2.20548 D55 2.45581 0.01235 0.00000 -0.02797 -0.02729 2.42852 D56 -1.16641 -0.00298 0.00000 -0.06730 -0.06900 -1.23541 D57 1.98752 0.01083 0.00000 0.03650 0.03506 2.02258 D58 0.40669 0.01306 0.00000 -0.03385 -0.03330 0.37339 D59 2.98727 -0.00520 0.00000 -0.06667 -0.06826 2.91901 D60 -0.14198 0.00861 0.00000 0.03713 0.03580 -0.10619 D61 -1.72281 0.01084 0.00000 -0.03322 -0.03256 -1.75538 D62 0.06273 0.00298 0.00000 0.07799 0.07831 0.14103 D63 -3.08829 -0.00749 0.00000 -0.00197 -0.00719 -3.09547 D64 -1.54277 -0.00257 0.00000 0.04308 0.04001 -1.50276 D65 1.42967 -0.00079 0.00000 0.05587 0.05841 1.48808 D66 -1.72134 -0.01126 0.00000 -0.02408 -0.02708 -1.74843 D67 -0.17582 -0.00634 0.00000 0.02096 0.02011 -0.15571 D68 3.09884 0.00850 0.00000 0.07582 0.08254 -3.10181 D69 -0.05218 -0.00197 0.00000 -0.00413 -0.00295 -0.05513 D70 1.49335 0.00295 0.00000 0.04091 0.04425 1.53759 D71 2.73568 0.00711 0.00000 -0.07897 -0.07870 2.65698 D72 -0.40506 0.00437 0.00000 -0.07553 -0.07520 -0.48026 D73 -0.10462 -0.00070 0.00000 0.00188 0.00107 -0.10355 D74 3.03782 -0.00344 0.00000 0.00533 0.00456 3.04239 D75 1.51642 0.01877 0.00000 0.04104 0.04155 1.55797 D76 -1.62432 0.01603 0.00000 0.04448 0.04504 -1.57928 D77 -2.95691 -0.00887 0.00000 -0.08833 -0.08559 -3.04249 D78 0.17913 -0.00847 0.00000 -0.08097 -0.07830 0.10083 D79 0.19579 0.00356 0.00000 0.00465 0.00341 0.19921 D80 -2.95136 0.00395 0.00000 0.01201 0.01071 -2.94066 D81 -1.35083 -0.01271 0.00000 -0.02256 -0.02315 -1.37398 D82 1.78520 -0.01231 0.00000 -0.01520 -0.01586 1.76935 D83 -0.26060 -0.00762 0.00000 -0.00515 -0.00472 -0.26532 D84 2.88619 -0.00813 0.00000 -0.01225 -0.01146 2.87473 D85 0.23078 0.00620 0.00000 0.00270 0.00275 0.23353 D86 -2.91158 0.00868 0.00000 -0.00037 -0.00024 -2.91182 Item Value Threshold Converged? Maximum Force 0.068262 0.000450 NO RMS Force 0.014307 0.000300 NO Maximum Displacement 0.266212 0.001800 NO RMS Displacement 0.063414 0.001200 NO Predicted change in Energy=-3.128161D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.179542 0.446658 -1.157697 2 6 0 2.358201 -0.885326 -0.969445 3 6 0 1.718071 -1.438348 0.248759 4 6 0 2.278085 -0.585225 1.391617 5 6 0 1.808361 0.901196 1.243754 6 6 0 1.220638 1.122439 -0.189373 7 1 0 1.780284 -2.521115 0.318366 8 1 0 2.878733 -1.517255 -1.686229 9 1 0 2.638225 0.994358 -1.977269 10 1 0 2.005430 -0.933234 2.398401 11 1 0 3.375163 -0.638279 1.263456 12 1 0 0.948223 1.092864 1.908455 13 1 0 2.635537 1.555117 1.547134 14 1 0 1.192282 2.192082 -0.458167 15 6 0 -0.551784 -0.947834 -0.157051 16 6 0 -0.240913 0.516200 -0.203199 17 6 0 -1.574058 1.242478 -0.401981 18 8 0 -2.628375 0.316899 -0.206412 19 1 0 -0.503885 -0.993590 0.950106 20 1 0 -0.351289 0.570620 0.930610 21 6 0 -2.072873 -1.009955 -0.251231 22 8 0 -2.830858 -1.967383 -0.348501 23 8 0 -1.801478 2.415108 -0.684212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357033 0.000000 3 C 2.396732 1.483112 0.000000 4 C 2.751998 2.381406 1.532175 0.000000 5 C 2.472114 2.896936 2.543941 1.565871 0.000000 6 C 1.521127 2.435915 2.645190 2.556137 1.564678 7 H 3.338540 2.160614 1.086784 2.268776 3.545327 8 H 2.150620 1.088148 2.257774 3.271482 3.947075 9 H 1.087227 2.151124 3.423440 3.738204 3.327512 10 H 3.818410 3.386611 2.226809 1.099575 2.176507 11 H 2.910083 2.465987 2.101351 1.105812 2.196644 12 H 3.366751 3.766110 3.123186 2.202643 1.103812 13 H 2.958501 3.516511 3.389448 2.175550 1.097211 14 H 2.123801 3.330348 3.735803 3.509145 2.223167 15 C 3.225839 3.021904 2.357441 3.246231 3.309298 16 C 2.602788 3.050706 2.803951 3.178353 2.537996 17 C 3.910747 4.506909 4.295160 4.625634 3.776992 18 O 4.902841 5.185895 4.709529 5.238404 4.704148 19 H 3.703772 3.447888 2.372084 2.846235 3.003819 20 H 3.283519 3.615429 2.963633 2.908971 2.207131 21 C 4.585459 4.490633 3.847696 4.670137 4.577276 22 O 5.620186 5.336924 4.618371 5.571326 5.682110 23 O 4.466263 5.317627 5.301584 5.473015 4.363475 6 7 8 9 10 6 C 0.000000 7 H 3.721087 0.000000 8 H 3.458011 2.496543 0.000000 9 H 2.285285 4.285388 2.539832 0.000000 10 H 3.396802 2.626519 4.217576 4.823124 0.000000 11 H 3.138920 2.642329 3.117641 3.702821 1.803127 12 H 2.115648 4.035040 4.843691 4.238473 2.337265 13 H 2.281361 4.342464 4.466907 3.568736 2.704363 14 H 1.103264 4.812793 4.255753 2.415153 4.311472 15 C 2.725538 2.853029 3.798825 4.154691 3.615231 16 C 1.582356 3.685451 4.008305 3.415464 3.730314 17 C 2.805341 5.092655 5.393771 4.504044 5.038710 18 O 3.932441 5.269344 5.990177 5.597495 5.460773 19 H 2.958035 2.819548 4.320485 4.732262 2.897907 20 H 2.007442 3.804900 4.651893 4.191957 3.157548 21 C 3.924047 4.177901 5.180248 5.402862 4.864051 22 O 5.097739 4.691903 5.881459 6.429281 5.657263 23 O 3.324011 6.180654 6.194505 4.837508 5.933502 11 12 13 14 15 11 H 0.000000 12 H 3.050069 0.000000 13 H 2.332061 1.786410 0.000000 14 H 3.967355 2.620829 2.551459 0.000000 15 C 4.187431 3.268147 4.396365 3.604374 0.000000 16 C 4.069387 2.491118 3.523774 2.219829 1.497386 17 C 5.550289 3.423798 4.649460 2.925327 2.429506 18 O 6.254226 4.226918 5.684794 4.263462 2.431917 19 H 3.907870 2.716678 4.087581 3.874109 1.109137 20 H 3.931751 1.708113 3.204757 2.634474 1.878539 21 C 5.666878 4.267682 5.655337 4.577892 1.525267 22 O 6.548253 5.361008 6.773693 5.787817 2.504059 23 O 6.317769 4.003886 5.040396 3.010554 3.626157 16 17 18 19 20 16 C 0.000000 17 C 1.531100 0.000000 18 O 2.395768 1.416520 0.000000 19 H 1.918002 2.823722 2.751068 0.000000 20 H 1.140469 1.929341 2.557795 1.571756 0.000000 21 C 2.384854 2.311925 1.439143 1.976158 2.618934 22 O 3.591254 3.447552 2.297636 2.837156 3.771716 23 O 2.504514 1.227370 2.305327 3.996745 2.848304 21 22 23 21 C 0.000000 22 O 1.225019 0.000000 23 O 3.462974 4.514261 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.997215 -0.611551 -1.293864 2 6 0 -2.248851 0.720877 -1.240431 3 6 0 -1.786976 1.397648 -0.004197 4 6 0 -2.451737 0.610350 1.129741 5 6 0 -1.910620 -0.858645 1.164345 6 6 0 -1.141071 -1.162508 -0.163691 7 1 0 -1.898837 2.478270 -0.033239 8 1 0 -2.699978 1.268995 -2.065123 9 1 0 -2.329000 -1.243117 -2.114294 10 1 0 -2.320038 1.048707 2.129524 11 1 0 -3.525559 0.600167 0.865878 12 1 0 -1.133177 -0.956023 1.941842 13 1 0 -2.743435 -1.526065 1.418985 14 1 0 -1.038493 -2.247256 -0.336863 15 6 0 0.532860 0.987169 -0.090180 16 6 0 0.286513 -0.489300 -0.051227 17 6 0 1.660890 -1.163629 -0.026022 18 8 0 2.646404 -0.175749 0.217667 19 1 0 0.345832 1.116904 0.995350 20 1 0 0.256936 -0.449589 1.088167 21 6 0 2.050335 1.115158 -0.004583 22 8 0 2.777262 2.097560 -0.089048 23 8 0 1.966457 -2.342363 -0.179818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3199296 0.6311277 0.5077630 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.2876906733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.013597 0.005799 0.007369 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) = 0.107241795306 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025693762 -0.012608121 0.013324618 2 6 -0.030897141 0.008692072 0.007735739 3 6 0.025367324 0.020023347 -0.030590445 4 6 -0.046817889 0.017800523 -0.017540019 5 6 -0.008552060 -0.034524368 -0.022185034 6 6 0.008041805 -0.019956055 -0.027252807 7 1 -0.016480749 -0.007981305 0.006868260 8 1 0.002798109 -0.006219717 -0.000263193 9 1 -0.000653500 0.006152844 -0.002789132 10 1 -0.004009559 -0.007195870 0.007570480 11 1 0.011575920 -0.000736649 0.002618651 12 1 -0.000542268 0.003194888 0.018959386 13 1 0.007116430 0.009873840 -0.006699437 14 1 -0.006246753 0.010637053 0.002975715 15 6 0.010661083 0.025684535 0.033780172 16 6 0.017981783 0.030219566 0.036644343 17 6 0.015601872 -0.003378424 -0.032418523 18 8 0.026749162 -0.007289054 -0.010166921 19 1 0.007785561 -0.046557819 0.016654731 20 1 -0.006747543 0.027167541 0.019971186 21 6 0.018031585 -0.015247608 -0.033555970 22 8 0.002913142 0.023781567 0.006379867 23 8 -0.007982553 -0.021532785 0.009978333 ------------------------------------------------------------------- Cartesian Forces: Max 0.046817889 RMS 0.018880622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051026107 RMS 0.010454631 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 --- -0.04443 -0.00582 0.00332 0.00399 0.00545 Eigenvalues --- 0.00606 0.01004 0.01324 0.01403 0.01609 Eigenvalues --- 0.01746 0.02240 0.02560 0.02710 0.03023 Eigenvalues --- 0.03211 0.03440 0.03627 0.03657 0.03960 Eigenvalues --- 0.04074 0.04388 0.04798 0.05432 0.05506 Eigenvalues --- 0.05546 0.06219 0.06293 0.06542 0.06886 Eigenvalues --- 0.08074 0.08585 0.09300 0.09512 0.09801 Eigenvalues --- 0.10549 0.11339 0.13244 0.14151 0.14315 Eigenvalues --- 0.16276 0.17361 0.17990 0.20398 0.22537 Eigenvalues --- 0.22627 0.23166 0.24844 0.30508 0.37480 Eigenvalues --- 0.38942 0.39606 0.39666 0.39843 0.40322 Eigenvalues --- 0.40667 0.40750 0.43472 0.44100 0.52452 Eigenvalues --- 0.61754 0.90762 0.91827 Eigenvectors required to have negative eigenvalues: R8 R16 D71 A33 D72 1 0.75081 0.20192 -0.16436 0.14680 -0.14543 A31 D31 D27 D66 D34 1 -0.14297 0.13166 -0.13096 -0.12767 0.12672 RFO step: Lambda0=1.635113304D-02 Lambda=-7.85345245D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.05440627 RMS(Int)= 0.00214901 Iteration 2 RMS(Cart)= 0.00214181 RMS(Int)= 0.00075251 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00075250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56442 -0.00914 0.00000 -0.00485 -0.00452 2.55990 R2 2.87451 -0.02469 0.00000 -0.03997 -0.04041 2.83410 R3 2.05456 0.00493 0.00000 0.00825 0.00825 2.06281 R4 2.80268 -0.02080 0.00000 -0.04953 -0.04875 2.75393 R5 2.05630 0.00512 0.00000 0.00871 0.00871 2.06502 R6 2.89539 -0.01693 0.00000 -0.05067 -0.05045 2.84494 R7 2.05372 0.00745 0.00000 0.00766 0.00766 2.06138 R8 4.45492 -0.05103 0.00000 0.13484 0.13401 4.58893 R9 2.95907 -0.01087 0.00000 -0.02403 -0.02361 2.93545 R10 2.07790 0.01020 0.00000 0.01404 0.01404 2.09194 R11 2.08968 0.01122 0.00000 0.01848 0.01848 2.10816 R12 2.95681 -0.00962 0.00000 -0.00822 -0.00828 2.94853 R13 2.08590 0.01239 0.00000 0.01722 0.01722 2.10313 R14 2.07343 0.00940 0.00000 0.01358 0.01358 2.08701 R15 2.08487 0.00975 0.00000 0.02028 0.02028 2.10515 R16 2.99022 -0.04300 0.00000 -0.04320 -0.04274 2.94748 R17 2.82965 0.02436 0.00000 0.01775 0.01702 2.84667 R18 2.09596 0.01888 0.00000 0.01142 0.01142 2.10738 R19 2.88234 -0.02649 0.00000 -0.04366 -0.04395 2.83839 R20 2.89336 -0.02520 0.00000 -0.03843 -0.03820 2.85516 R21 2.15517 0.02180 0.00000 0.03660 0.03660 2.19177 R22 2.67683 -0.02269 0.00000 -0.03293 -0.03270 2.64414 R23 2.31939 -0.02139 0.00000 -0.00656 -0.00656 2.31283 R24 2.71959 -0.02172 0.00000 -0.02054 -0.02029 2.69930 R25 2.31495 -0.02090 0.00000 -0.00482 -0.00482 2.31013 A1 2.01612 0.00438 0.00000 0.00986 0.00932 2.02544 A2 2.14538 0.00272 0.00000 0.00576 0.00603 2.15142 A3 2.12001 -0.00695 0.00000 -0.01523 -0.01497 2.10504 A4 2.00768 0.00359 0.00000 0.01097 0.01153 2.01921 A5 2.14316 0.00280 0.00000 0.00198 0.00170 2.14486 A6 2.13056 -0.00622 0.00000 -0.01293 -0.01322 2.11734 A7 1.82069 0.00746 0.00000 0.04734 0.04538 1.86606 A8 1.98166 0.00173 0.00000 0.02610 0.02156 2.00322 A9 1.76868 -0.00768 0.00000 -0.05600 -0.05523 1.71345 A10 2.07836 0.00565 0.00000 0.04396 0.04111 2.11947 A11 1.94386 -0.00532 0.00000 -0.03353 -0.03318 1.91068 A12 1.84777 -0.00420 0.00000 -0.04475 -0.04348 1.80429 A13 1.92674 0.00556 0.00000 0.00814 0.00810 1.93484 A14 1.99995 -0.00074 0.00000 0.00290 0.00265 2.00260 A15 1.82291 -0.00414 0.00000 -0.00947 -0.00942 1.81350 A16 1.88863 0.00304 0.00000 0.01353 0.01335 1.90199 A17 1.90944 -0.00455 0.00000 -0.00940 -0.00929 1.90015 A18 1.91446 0.00028 0.00000 -0.00747 -0.00742 1.90704 A19 1.91069 -0.00071 0.00000 0.01473 0.01442 1.92511 A20 1.91954 -0.00199 0.00000 -0.01805 -0.01809 1.90146 A21 1.88966 0.00317 0.00000 0.01650 0.01662 1.90628 A22 1.80730 0.00703 0.00000 0.02602 0.02626 1.83356 A23 2.03998 -0.00557 0.00000 -0.03010 -0.03006 2.00992 A24 1.89386 -0.00195 0.00000 -0.01044 -0.01032 1.88354 A25 1.85819 0.00603 0.00000 0.01948 0.01812 1.87632 A26 1.86694 0.00198 0.00000 -0.00277 -0.00232 1.86462 A27 1.98941 -0.00562 0.00000 -0.01334 -0.01333 1.97608 A28 1.94969 0.00463 0.00000 -0.00756 -0.00743 1.94227 A29 1.87630 -0.00666 0.00000 0.01240 0.01356 1.88986 A30 1.92365 0.00008 0.00000 -0.00788 -0.00851 1.91514 A31 1.57964 0.00276 0.00000 0.00356 0.00333 1.58297 A32 1.34693 -0.00427 0.00000 -0.10119 -0.09993 1.24700 A33 2.86637 0.00647 0.00000 0.03057 0.03082 2.89719 A34 1.63297 0.01548 0.00000 0.04911 0.04951 1.68248 A35 1.81827 -0.00828 0.00000 -0.03440 -0.03416 1.78411 A36 1.67400 0.00451 0.00000 0.09384 0.09547 1.76947 A37 2.17254 -0.00469 0.00000 -0.02171 -0.02225 2.15029 A38 2.24418 0.00564 0.00000 -0.00499 -0.00509 2.23909 A39 1.63326 -0.00052 0.00000 0.05415 0.05469 1.68795 A40 1.86191 -0.00198 0.00000 0.02004 0.01817 1.88008 A41 1.56672 0.01184 0.00000 0.02715 0.02798 1.59470 A42 1.59297 -0.00042 0.00000 -0.02163 -0.02171 1.57125 A43 1.89673 -0.00380 0.00000 -0.01771 -0.01819 1.87854 A44 2.27101 0.01589 0.00000 0.03842 0.03859 2.30960 A45 2.11544 -0.01209 0.00000 -0.02069 -0.02051 2.09493 A46 1.88687 0.01149 0.00000 0.00391 0.00370 1.89057 A47 1.92353 0.00133 0.00000 0.02374 0.02273 1.94626 A48 2.28338 0.01369 0.00000 0.03284 0.03312 2.31650 A49 2.07626 -0.01501 0.00000 -0.05647 -0.05611 2.02016 D1 -0.12266 0.00011 0.00000 -0.00454 -0.00433 -0.12699 D2 2.95581 0.00278 0.00000 -0.00472 -0.00449 2.95132 D3 3.08030 -0.00241 0.00000 -0.01115 -0.01126 3.06904 D4 -0.12442 0.00025 0.00000 -0.01133 -0.01143 -0.13585 D5 1.04096 -0.00968 0.00000 -0.04761 -0.04764 0.99331 D6 3.12781 -0.00015 0.00000 -0.04772 -0.04807 3.07974 D7 -1.02456 -0.00222 0.00000 -0.06822 -0.06871 -1.09327 D8 -2.16103 -0.00683 0.00000 -0.04031 -0.04013 -2.20116 D9 -0.07417 0.00270 0.00000 -0.04043 -0.04056 -0.11473 D10 2.05664 0.00063 0.00000 -0.06092 -0.06120 1.99544 D11 -0.96547 0.01015 0.00000 0.03808 0.03912 -0.92635 D12 3.02828 -0.00447 0.00000 -0.07614 -0.07651 2.95177 D13 1.05516 0.00401 0.00000 -0.00334 -0.00386 1.05130 D14 2.23874 0.00714 0.00000 0.03767 0.03870 2.27744 D15 -0.05069 -0.00747 0.00000 -0.07655 -0.07693 -0.12762 D16 -2.02381 0.00101 0.00000 -0.00375 -0.00428 -2.02809 D17 1.12911 -0.01336 0.00000 -0.05236 -0.05325 1.07585 D18 -3.01665 -0.00556 0.00000 -0.02604 -0.02704 -3.04369 D19 -0.92167 -0.00843 0.00000 -0.04004 -0.04104 -0.96271 D20 -2.92265 0.00002 0.00000 0.05937 0.06055 -2.86210 D21 -0.78523 0.00782 0.00000 0.08570 0.08677 -0.69846 D22 1.30976 0.00495 0.00000 0.07169 0.07277 1.38252 D23 -0.76508 -0.00614 0.00000 0.00165 0.00175 -0.76332 D24 1.37235 0.00166 0.00000 0.02798 0.02797 1.40032 D25 -2.81585 -0.00121 0.00000 0.01397 0.01397 -2.80189 D26 -1.05775 -0.00195 0.00000 -0.00444 -0.00379 -1.06154 D27 -2.69030 -0.01722 0.00000 -0.05453 -0.05577 -2.74606 D28 2.45274 -0.00664 0.00000 0.02012 0.02033 2.47307 D29 0.86990 0.00081 0.00000 0.00953 0.01042 0.88032 D30 -0.76265 -0.01446 0.00000 -0.04056 -0.04156 -0.80420 D31 -1.90280 -0.00389 0.00000 0.03409 0.03454 -1.86826 D32 -3.12977 0.00109 0.00000 0.00813 0.00888 -3.12088 D33 1.52087 -0.01418 0.00000 -0.04196 -0.04310 1.47778 D34 0.38073 -0.00361 0.00000 0.03269 0.03300 0.41372 D35 -0.24206 0.00345 0.00000 0.01923 0.01918 -0.22288 D36 1.73266 0.01037 0.00000 0.04858 0.04849 1.78114 D37 -2.48389 0.00876 0.00000 0.03541 0.03535 -2.44854 D38 -2.44348 -0.00151 0.00000 0.00057 0.00052 -2.44296 D39 -0.46876 0.00541 0.00000 0.02992 0.02983 -0.43894 D40 1.59788 0.00380 0.00000 0.01674 0.01669 1.61456 D41 1.75460 -0.00102 0.00000 0.00702 0.00704 1.76164 D42 -2.55387 0.00590 0.00000 0.03637 0.03635 -2.51752 D43 -0.48723 0.00429 0.00000 0.02319 0.02321 -0.46402 D44 -0.77612 0.00690 0.00000 0.02845 0.02867 -0.74745 D45 -2.80834 -0.00149 0.00000 0.02423 0.02471 -2.78363 D46 1.36236 -0.00004 0.00000 0.03045 0.03094 1.39329 D47 -2.82273 0.00584 0.00000 0.02902 0.02876 -2.79397 D48 1.42823 -0.00254 0.00000 0.02480 0.02481 1.45304 D49 -0.68426 -0.00109 0.00000 0.03101 0.03103 -0.65322 D50 1.37951 0.00636 0.00000 0.04033 0.04014 1.41965 D51 -0.65271 -0.00202 0.00000 0.03611 0.03618 -0.61654 D52 -2.76520 -0.00057 0.00000 0.04232 0.04240 -2.72279 D53 0.81972 -0.00356 0.00000 0.03609 0.03574 0.85546 D54 -2.20548 0.00982 0.00000 0.11969 0.11897 -2.08650 D55 2.42852 0.01007 0.00000 0.10452 0.10372 2.53225 D56 -1.23541 -0.00329 0.00000 0.01144 0.01207 -1.22334 D57 2.02258 0.01008 0.00000 0.09504 0.09531 2.11788 D58 0.37339 0.01034 0.00000 0.07987 0.08006 0.45345 D59 2.91901 -0.00480 0.00000 0.01760 0.01780 2.93681 D60 -0.10619 0.00857 0.00000 0.10120 0.10103 -0.00515 D61 -1.75538 0.00883 0.00000 0.08604 0.08579 -1.66959 D62 0.14103 0.00410 0.00000 -0.01175 -0.01266 0.12837 D63 -3.09547 -0.00630 0.00000 -0.08077 -0.08188 3.10583 D64 -1.50276 -0.00319 0.00000 -0.09517 -0.09569 -1.59844 D65 1.48808 -0.00008 0.00000 -0.11317 -0.11339 1.37469 D66 -1.74843 -0.01048 0.00000 -0.18219 -0.18261 -1.93104 D67 -0.15571 -0.00738 0.00000 -0.19659 -0.19642 -0.35213 D68 -3.10181 0.00788 0.00000 -0.00633 -0.00637 -3.10818 D69 -0.05513 -0.00252 0.00000 -0.07534 -0.07560 -0.13073 D70 1.53759 0.00058 0.00000 -0.08975 -0.08940 1.44819 D71 2.65698 0.00607 0.00000 0.04215 0.04217 2.69916 D72 -0.48026 0.00320 0.00000 0.01105 0.01114 -0.46913 D73 -0.10355 0.00036 0.00000 0.06411 0.06373 -0.03982 D74 3.04239 -0.00251 0.00000 0.03301 0.03269 3.07508 D75 1.55797 0.01658 0.00000 0.13547 0.13363 1.69160 D76 -1.57928 0.01371 0.00000 0.10438 0.10260 -1.47668 D77 -3.04249 -0.00824 0.00000 -0.01030 -0.01080 -3.05329 D78 0.10083 -0.00830 0.00000 -0.02819 -0.02893 0.07190 D79 0.19921 0.00351 0.00000 0.06362 0.06419 0.26339 D80 -2.94066 0.00345 0.00000 0.04573 0.04605 -2.89460 D81 -1.37398 -0.00869 0.00000 0.04130 0.04133 -1.33264 D82 1.76935 -0.00874 0.00000 0.02341 0.02320 1.79255 D83 -0.26532 -0.00555 0.00000 -0.02084 -0.02106 -0.28637 D84 2.87473 -0.00546 0.00000 -0.00477 -0.00550 2.86922 D85 0.23353 0.00423 0.00000 -0.02335 -0.02423 0.20930 D86 -2.91182 0.00679 0.00000 0.00377 0.00130 -2.91052 Item Value Threshold Converged? Maximum Force 0.051026 0.000450 NO RMS Force 0.010455 0.000300 NO Maximum Displacement 0.282943 0.001800 NO RMS Displacement 0.054354 0.001200 NO Predicted change in Energy=-3.022223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.114951 0.446140 -1.150027 2 6 0 2.338841 -0.877103 -0.965755 3 6 0 1.795064 -1.445034 0.261248 4 6 0 2.300725 -0.597367 1.398014 5 6 0 1.799989 0.866735 1.261481 6 6 0 1.200692 1.103608 -0.159524 7 1 0 1.817919 -2.534541 0.310038 8 1 0 2.839373 -1.503325 -1.708343 9 1 0 2.521796 1.010867 -1.990940 10 1 0 2.042797 -0.973427 2.406734 11 1 0 3.409030 -0.612912 1.271668 12 1 0 0.950969 1.025180 1.963384 13 1 0 2.612381 1.557205 1.549519 14 1 0 1.177048 2.188181 -0.412761 15 6 0 -0.548444 -0.949524 -0.137940 16 6 0 -0.247955 0.525936 -0.182081 17 6 0 -1.539859 1.249587 -0.482232 18 8 0 -2.589468 0.349342 -0.268483 19 1 0 -0.394232 -1.074997 0.959375 20 1 0 -0.453139 0.630036 0.954705 21 6 0 -2.047398 -0.971682 -0.231098 22 8 0 -2.860593 -1.881598 -0.303154 23 8 0 -1.779222 2.397166 -0.833939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354642 0.000000 3 C 2.381294 1.457318 0.000000 4 C 2.759698 2.380569 1.505480 0.000000 5 C 2.468091 2.879568 2.518882 1.553375 0.000000 6 C 1.499743 2.422521 2.650642 2.555252 1.560295 7 H 3.332337 2.155483 1.090838 2.273639 3.531889 8 H 2.153350 1.092760 2.230082 3.280298 3.939208 9 H 1.091592 2.156132 3.410563 3.757698 3.334670 10 H 3.830264 3.386828 2.210633 1.107007 2.180998 11 H 2.942930 2.494226 2.078043 1.115592 2.185972 12 H 3.373939 3.758287 3.116364 2.184982 1.112927 13 H 2.961326 3.511023 3.367653 2.182261 1.104398 14 H 2.111381 3.324384 3.746530 3.507255 2.222018 15 C 3.172676 3.004486 2.428356 3.255908 3.282120 16 C 2.554724 3.045354 2.873185 3.202231 2.528654 17 C 3.801199 4.449823 4.351490 4.657967 3.787044 18 O 4.787280 5.126265 4.767025 5.252377 4.677159 19 H 3.613784 3.348877 2.327515 2.771882 2.945539 20 H 3.325477 3.708745 3.137071 3.047427 2.286203 21 C 4.492193 4.448343 3.902689 4.658357 4.517738 22 O 5.558021 5.336868 4.710019 5.584123 5.632268 23 O 4.367035 5.262761 5.360733 5.531257 4.420832 6 7 8 9 10 6 C 0.000000 7 H 3.719890 0.000000 8 H 3.446769 2.486089 0.000000 9 H 2.260088 4.284840 2.549877 0.000000 10 H 3.407183 2.623697 4.224830 4.848340 0.000000 11 H 3.141896 2.673766 3.161932 3.750794 1.812440 12 H 2.138984 4.019548 4.841589 4.254924 2.320146 13 H 2.262619 4.348547 4.475716 3.583510 2.731911 14 H 1.113996 4.820503 4.250773 2.384337 4.323753 15 C 2.697276 2.883164 3.774939 4.086945 3.631869 16 C 1.559742 3.725122 3.997371 3.343449 3.767970 17 C 2.763345 5.120742 5.315971 4.339381 5.111100 18 O 3.866019 5.298729 5.914211 5.434105 5.510389 19 H 2.922677 2.728648 4.213833 4.643103 2.836244 20 H 2.049618 3.948144 4.741697 4.203819 3.302904 21 C 3.855132 4.204287 5.132780 5.282525 4.867017 22 O 5.042432 4.763487 5.882794 6.339171 5.675518 23 O 3.317833 6.210462 6.108177 4.664679 6.039096 11 12 13 14 15 11 H 0.000000 12 H 3.033790 0.000000 13 H 2.328359 1.792937 0.000000 14 H 3.957925 2.655136 2.511743 0.000000 15 C 4.214488 3.250117 4.372873 3.591385 0.000000 16 C 4.096816 2.507924 3.499068 2.201569 1.506394 17 C 5.571048 3.497945 4.632898 2.875304 2.436706 18 O 6.267374 4.239420 5.641214 4.193899 2.422782 19 H 3.843938 2.688558 4.039366 3.872985 1.115179 20 H 4.069611 1.773440 3.257431 2.637288 1.923010 21 C 5.670946 4.218224 5.592799 4.518273 1.502009 22 O 6.587701 5.302316 6.723928 5.733905 2.498417 23 O 6.357052 4.142620 5.066812 2.993426 3.633120 16 17 18 19 20 16 C 0.000000 17 C 1.510887 0.000000 18 O 2.349751 1.399217 0.000000 19 H 1.971625 2.965533 2.890578 0.000000 20 H 1.159836 1.905149 2.477676 1.706057 0.000000 21 C 2.341635 2.292314 1.428406 2.039818 2.552115 22 O 3.554821 3.403047 2.247623 2.885744 3.699507 23 O 2.504236 1.223899 2.273724 4.146093 2.842621 21 22 23 21 C 0.000000 22 O 1.222467 0.000000 23 O 3.432852 4.445101 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.896385 -0.705302 -1.267067 2 6 0 -2.222046 0.609375 -1.292054 3 6 0 -1.892718 1.364807 -0.090122 4 6 0 -2.503784 0.627780 1.071712 5 6 0 -1.903032 -0.799037 1.199234 6 6 0 -1.094915 -1.162917 -0.084924 7 1 0 -1.986663 2.446969 -0.190259 8 1 0 -2.648106 1.098580 -2.171415 9 1 0 -2.145474 -1.399290 -2.071995 10 1 0 -2.414530 1.144392 2.046705 11 1 0 -3.581843 0.542208 0.797828 12 1 0 -1.154517 -0.803652 2.022830 13 1 0 -2.705846 -1.509084 1.465725 14 1 0 -0.971426 -2.265412 -0.186125 15 6 0 0.508894 1.005662 -0.103835 16 6 0 0.305511 -0.482658 0.009136 17 6 0 1.667469 -1.136234 -0.017123 18 8 0 2.620953 -0.138351 0.212890 19 1 0 0.193148 1.253581 0.936581 20 1 0 0.352844 -0.429314 1.166778 21 6 0 2.001911 1.131475 0.001529 22 8 0 2.761846 2.085391 -0.081947 23 8 0 2.021825 -2.296627 -0.177891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3419877 0.6328126 0.5124000 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.5232509535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 0.016286 0.004956 -0.008504 Ang= 2.18 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) = 0.796549617148E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013735548 -0.007042680 0.003399575 2 6 -0.019608912 0.001601346 -0.001486032 3 6 0.016165327 0.006564638 -0.028785065 4 6 -0.032891106 0.015251112 -0.006668850 5 6 -0.010997944 -0.024177138 -0.014655488 6 6 0.001813306 -0.006277957 -0.019049915 7 1 -0.014149715 -0.004979357 0.007785119 8 1 0.001564542 -0.003963181 -0.000570639 9 1 -0.001325259 0.003377060 -0.002412419 10 1 -0.002778480 -0.005016025 0.003853076 11 1 0.007636309 -0.000519171 0.004223975 12 1 0.001529523 0.002387032 0.011946587 13 1 0.004276718 0.006114837 -0.006258535 14 1 -0.005378493 0.006095304 0.004957426 15 6 0.014524835 0.034428490 0.039360754 16 6 0.021448265 0.020270236 0.045215457 17 6 0.013562747 -0.001005528 -0.030373114 18 8 0.009943562 -0.004529742 -0.008096595 19 1 0.005255745 -0.037365410 0.004770365 20 1 -0.001055843 0.020887520 0.011366941 21 6 0.009111602 -0.022706599 -0.030878489 22 8 0.000393815 0.009766821 0.005342918 23 8 -0.005304996 -0.009161609 0.007012951 ------------------------------------------------------------------- Cartesian Forces: Max 0.045215457 RMS 0.015343557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039568991 RMS 0.007057683 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 --- -0.04133 -0.00485 0.00305 0.00423 0.00546 Eigenvalues --- 0.00627 0.01000 0.01356 0.01541 0.01614 Eigenvalues --- 0.01758 0.02233 0.02550 0.02777 0.03020 Eigenvalues --- 0.03201 0.03433 0.03599 0.03660 0.03953 Eigenvalues --- 0.04043 0.04450 0.04868 0.05402 0.05514 Eigenvalues --- 0.05613 0.06151 0.06289 0.06538 0.06847 Eigenvalues --- 0.08089 0.08523 0.09308 0.09570 0.09849 Eigenvalues --- 0.10633 0.11237 0.13304 0.13906 0.14136 Eigenvalues --- 0.16234 0.17396 0.18078 0.20343 0.22474 Eigenvalues --- 0.22579 0.23461 0.25235 0.30707 0.37486 Eigenvalues --- 0.38953 0.39606 0.39666 0.39839 0.40328 Eigenvalues --- 0.40667 0.40749 0.43478 0.44088 0.52169 Eigenvalues --- 0.61749 0.90764 0.91898 Eigenvectors required to have negative eigenvalues: R8 R16 D71 A31 D72 1 -0.75094 -0.17742 0.17533 0.15965 0.14623 D27 A33 D31 D33 D34 1 0.14487 -0.14241 -0.13724 0.12961 -0.12746 RFO step: Lambda0=1.181841842D-02 Lambda=-5.36933883D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.811 Iteration 1 RMS(Cart)= 0.09221717 RMS(Int)= 0.00674607 Iteration 2 RMS(Cart)= 0.00699706 RMS(Int)= 0.00261585 Iteration 3 RMS(Cart)= 0.00007070 RMS(Int)= 0.00261509 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00261509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55990 -0.00181 0.00000 0.00655 0.00830 2.56821 R2 2.83410 -0.00939 0.00000 -0.01706 -0.01530 2.81880 R3 2.06281 0.00311 0.00000 0.00741 0.00741 2.07022 R4 2.75393 -0.00637 0.00000 -0.02641 -0.02640 2.72753 R5 2.06502 0.00338 0.00000 0.00899 0.00899 2.07401 R6 2.84494 -0.00522 0.00000 -0.02618 -0.02849 2.81645 R7 2.06138 0.00503 0.00000 0.01154 0.01154 2.07293 R8 4.58893 -0.03957 0.00000 0.00205 -0.00075 4.58818 R9 2.93545 -0.00625 0.00000 -0.03919 -0.04185 2.89360 R10 2.09194 0.00586 0.00000 0.01345 0.01345 2.10539 R11 2.10816 0.00712 0.00000 0.01989 0.01989 2.12806 R12 2.94853 -0.00854 0.00000 -0.04619 -0.04584 2.90269 R13 2.10313 0.00671 0.00000 0.01773 0.01773 2.12085 R14 2.08701 0.00534 0.00000 0.01540 0.01540 2.10241 R15 2.10515 0.00492 0.00000 0.01257 0.01257 2.11771 R16 2.94748 -0.03459 0.00000 0.01655 0.01984 2.96732 R17 2.84667 0.01877 0.00000 0.02135 0.02490 2.87158 R18 2.10738 0.00962 0.00000 0.01891 0.01891 2.12630 R19 2.83839 -0.01216 0.00000 -0.01195 -0.01365 2.82473 R20 2.85516 -0.01048 0.00000 -0.01624 -0.01438 2.84078 R21 2.19177 0.01320 0.00000 0.01586 0.01586 2.20763 R22 2.64414 -0.00501 0.00000 0.00808 0.00874 2.65288 R23 2.31283 -0.00957 0.00000 -0.00483 -0.00483 2.30801 R24 2.69930 -0.00723 0.00000 -0.01430 -0.01642 2.68287 R25 2.31013 -0.00785 0.00000 -0.00053 -0.00053 2.30960 A1 2.02544 0.00177 0.00000 -0.00809 -0.00949 2.01594 A2 2.15142 0.00191 0.00000 0.01507 0.01580 2.16722 A3 2.10504 -0.00358 0.00000 -0.00675 -0.00612 2.09892 A4 2.01921 0.00137 0.00000 0.00327 0.00052 2.01973 A5 2.14486 0.00222 0.00000 0.00805 0.00922 2.15408 A6 2.11734 -0.00347 0.00000 -0.01187 -0.01038 2.10696 A7 1.86606 0.00673 0.00000 0.07109 0.07135 1.93741 A8 2.00322 0.00022 0.00000 0.02357 0.01812 2.02134 A9 1.71345 -0.00501 0.00000 -0.08089 -0.08494 1.62851 A10 2.11947 0.00367 0.00000 0.00585 0.00224 2.12171 A11 1.91068 -0.00590 0.00000 0.02890 0.03008 1.94076 A12 1.80429 -0.00298 0.00000 -0.07671 -0.07377 1.73051 A13 1.93484 0.00274 0.00000 0.01713 0.01384 1.94868 A14 2.00260 -0.00071 0.00000 -0.00557 -0.00485 1.99775 A15 1.81350 -0.00172 0.00000 -0.01769 -0.01697 1.79652 A16 1.90199 0.00273 0.00000 0.01921 0.01961 1.92159 A17 1.90015 -0.00302 0.00000 -0.00306 -0.00151 1.89864 A18 1.90704 -0.00051 0.00000 -0.01249 -0.01310 1.89394 A19 1.92511 0.00136 0.00000 0.00705 0.00715 1.93226 A20 1.90146 -0.00156 0.00000 -0.01599 -0.01681 1.88465 A21 1.90628 0.00159 0.00000 0.02267 0.02318 1.92945 A22 1.83356 0.00418 0.00000 0.03557 0.03557 1.86914 A23 2.00992 -0.00470 0.00000 -0.03420 -0.03411 1.97582 A24 1.88354 -0.00082 0.00000 -0.01572 -0.01538 1.86816 A25 1.87632 0.00685 0.00000 0.04533 0.04412 1.92044 A26 1.86462 0.00156 0.00000 0.03267 0.03262 1.89724 A27 1.97608 -0.00462 0.00000 -0.04731 -0.04766 1.92842 A28 1.94227 0.00332 0.00000 0.01097 0.00819 1.95045 A29 1.88986 -0.00786 0.00000 -0.03961 -0.03827 1.85159 A30 1.91514 0.00113 0.00000 -0.00006 0.00059 1.91573 A31 1.58297 0.00124 0.00000 -0.05593 -0.05744 1.52553 A32 1.24700 -0.00368 0.00000 -0.02565 -0.01788 1.22912 A33 2.89719 -0.00017 0.00000 0.06044 0.05904 2.95623 A34 1.68248 0.01090 0.00000 0.06959 0.06854 1.75102 A35 1.78411 -0.00073 0.00000 -0.01121 -0.00681 1.77730 A36 1.76947 0.00197 0.00000 0.01396 0.01792 1.78739 A37 2.15029 -0.00065 0.00000 0.04324 0.02795 2.17824 A38 2.23909 0.00281 0.00000 -0.08118 -0.08491 2.15417 A39 1.68795 -0.00222 0.00000 0.04382 0.04619 1.73415 A40 1.88008 -0.00376 0.00000 0.00085 -0.00578 1.87431 A41 1.59470 0.01013 0.00000 0.05656 0.05507 1.64977 A42 1.57125 0.00203 0.00000 0.10937 0.11315 1.68440 A43 1.87854 -0.00227 0.00000 -0.00622 -0.00334 1.87520 A44 2.30960 0.00922 0.00000 0.03457 0.03310 2.34271 A45 2.09493 -0.00696 0.00000 -0.02850 -0.03001 2.06492 A46 1.89057 0.00734 0.00000 -0.00039 -0.00010 1.89047 A47 1.94626 -0.00188 0.00000 0.01019 0.00838 1.95464 A48 2.31650 0.00797 0.00000 0.02130 0.02204 2.33855 A49 2.02016 -0.00616 0.00000 -0.03199 -0.03122 1.98894 D1 -0.12699 0.00078 0.00000 0.01184 0.01062 -0.11637 D2 2.95132 0.00271 0.00000 0.00168 -0.00041 2.95091 D3 3.06904 -0.00111 0.00000 0.00716 0.00673 3.07577 D4 -0.13585 0.00082 0.00000 -0.00300 -0.00430 -0.14014 D5 0.99331 -0.00848 0.00000 -0.04069 -0.04073 0.95258 D6 3.07974 -0.00015 0.00000 0.01349 0.01396 3.09370 D7 -1.09327 -0.00050 0.00000 0.00684 0.00700 -1.08627 D8 -2.20116 -0.00646 0.00000 -0.03541 -0.03626 -2.23742 D9 -0.11473 0.00187 0.00000 0.01877 0.01843 -0.09630 D10 1.99544 0.00152 0.00000 0.01212 0.01147 2.00692 D11 -0.92635 0.00936 0.00000 0.05999 0.06073 -0.86562 D12 2.95177 -0.00310 0.00000 -0.04393 -0.04681 2.90496 D13 1.05130 0.00293 0.00000 0.07997 0.07650 1.12779 D14 2.27744 0.00724 0.00000 0.06920 0.07068 2.34812 D15 -0.12762 -0.00522 0.00000 -0.03472 -0.03687 -0.16448 D16 -2.02809 0.00081 0.00000 0.08917 0.08644 -1.94165 D17 1.07585 -0.01040 0.00000 -0.09948 -0.09986 0.97599 D18 -3.04369 -0.00505 0.00000 -0.06406 -0.06561 -3.10931 D19 -0.96271 -0.00721 0.00000 -0.09419 -0.09508 -1.05779 D20 -2.86210 0.00146 0.00000 0.02513 0.02573 -2.83637 D21 -0.69846 0.00680 0.00000 0.06056 0.05998 -0.63848 D22 1.38252 0.00465 0.00000 0.03043 0.03051 1.41304 D23 -0.76332 -0.00529 0.00000 -0.05137 -0.04836 -0.81168 D24 1.40032 0.00005 0.00000 -0.01594 -0.01411 1.38621 D25 -2.80189 -0.00210 0.00000 -0.04607 -0.04358 -2.84546 D26 -1.06154 -0.00295 0.00000 -0.17299 -0.16889 -1.23043 D27 -2.74606 -0.01413 0.00000 -0.26590 -0.26321 -3.00927 D28 2.47307 -0.00663 0.00000 -0.05403 -0.05058 2.42248 D29 0.88032 0.00055 0.00000 -0.12157 -0.12022 0.76010 D30 -0.80420 -0.01063 0.00000 -0.21448 -0.21454 -1.01874 D31 -1.86826 -0.00313 0.00000 -0.00260 -0.00192 -1.87017 D32 -3.12088 -0.00060 0.00000 -0.14803 -0.14835 3.01395 D33 1.47778 -0.01178 0.00000 -0.24094 -0.24267 1.23511 D34 0.41372 -0.00428 0.00000 -0.02906 -0.03004 0.38368 D35 -0.22288 0.00228 0.00000 0.07889 0.07922 -0.14366 D36 1.78114 0.00716 0.00000 0.11637 0.11623 1.89737 D37 -2.44854 0.00619 0.00000 0.10122 0.10102 -2.34752 D38 -2.44296 -0.00079 0.00000 0.05954 0.06016 -2.38280 D39 -0.43894 0.00409 0.00000 0.09702 0.09716 -0.34177 D40 1.61456 0.00311 0.00000 0.08186 0.08196 1.69652 D41 1.76164 -0.00001 0.00000 0.06521 0.06544 1.82708 D42 -2.51752 0.00487 0.00000 0.10269 0.10245 -2.41507 D43 -0.46402 0.00390 0.00000 0.08754 0.08724 -0.37678 D44 -0.74745 0.00584 0.00000 -0.01692 -0.01695 -0.76440 D45 -2.78363 -0.00193 0.00000 -0.08925 -0.09023 -2.87386 D46 1.39329 -0.00027 0.00000 -0.07022 -0.07143 1.32186 D47 -2.79397 0.00467 0.00000 -0.02134 -0.02099 -2.81496 D48 1.45304 -0.00310 0.00000 -0.09367 -0.09427 1.35876 D49 -0.65322 -0.00143 0.00000 -0.07464 -0.07547 -0.72870 D50 1.41965 0.00549 0.00000 -0.00686 -0.00627 1.41338 D51 -0.61654 -0.00228 0.00000 -0.07920 -0.07954 -0.69608 D52 -2.72279 -0.00061 0.00000 -0.06017 -0.06075 -2.78354 D53 0.85546 -0.00328 0.00000 -0.17708 -0.17768 0.67778 D54 -2.08650 0.00873 0.00000 0.08941 0.08528 -2.00123 D55 2.53225 0.00737 0.00000 -0.07114 -0.07009 2.46215 D56 -1.22334 -0.00369 0.00000 -0.17786 -0.17991 -1.40325 D57 2.11788 0.00832 0.00000 0.08863 0.08304 2.20093 D58 0.45345 0.00695 0.00000 -0.07191 -0.07232 0.38112 D59 2.93681 -0.00353 0.00000 -0.16650 -0.16690 2.76991 D60 -0.00515 0.00848 0.00000 0.09999 0.09605 0.09090 D61 -1.66959 0.00712 0.00000 -0.06055 -0.05932 -1.72891 D62 0.12837 0.00416 0.00000 0.19285 0.19421 0.32258 D63 3.10583 -0.00511 0.00000 -0.03596 -0.04260 3.06323 D64 -1.59844 0.00016 0.00000 0.09700 0.09373 -1.50471 D65 1.37469 0.00032 0.00000 0.15891 0.16199 1.53668 D66 -1.93104 -0.00894 0.00000 -0.06990 -0.07482 -2.00586 D67 -0.35213 -0.00367 0.00000 0.06307 0.06152 -0.29061 D68 -3.10818 0.00495 0.00000 0.18883 0.19690 -2.91128 D69 -0.13073 -0.00431 0.00000 -0.03998 -0.03991 -0.17064 D70 1.44819 0.00096 0.00000 0.09299 0.09642 1.54461 D71 2.69916 0.00631 0.00000 -0.09050 -0.08874 2.61042 D72 -0.46913 0.00262 0.00000 -0.11626 -0.11604 -0.58517 D73 -0.03982 0.00245 0.00000 0.03096 0.03160 -0.00822 D74 3.07508 -0.00123 0.00000 0.00521 0.00429 3.07937 D75 1.69160 0.01423 0.00000 0.10492 0.10677 1.79837 D76 -1.47668 0.01055 0.00000 0.07916 0.07946 -1.39722 D77 -3.05329 -0.00629 0.00000 -0.19282 -0.18435 3.04555 D78 0.07190 -0.00690 0.00000 -0.20454 -0.19834 -0.12644 D79 0.26339 0.00408 0.00000 0.03522 0.03466 0.29806 D80 -2.89460 0.00347 0.00000 0.02351 0.02068 -2.87393 D81 -1.33264 -0.00718 0.00000 -0.05913 -0.05932 -1.39197 D82 1.79255 -0.00779 0.00000 -0.07084 -0.07331 1.71923 D83 -0.28637 -0.00458 0.00000 -0.01523 -0.01556 -0.30194 D84 2.86922 -0.00423 0.00000 -0.00590 -0.00484 2.86439 D85 0.20930 0.00115 0.00000 -0.01058 -0.01155 0.19775 D86 -2.91052 0.00393 0.00000 0.00966 0.00918 -2.90134 Item Value Threshold Converged? Maximum Force 0.039569 0.000450 NO RMS Force 0.007058 0.000300 NO Maximum Displacement 0.503981 0.001800 NO RMS Displacement 0.096149 0.001200 NO Predicted change in Energy=-3.298644D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.029581 0.428630 -1.180973 2 6 0 2.258020 -0.892709 -0.959931 3 6 0 1.812944 -1.400546 0.315708 4 6 0 2.289243 -0.534423 1.431178 5 6 0 1.850034 0.920460 1.243905 6 6 0 1.216494 1.122695 -0.140701 7 1 0 1.781263 -2.492951 0.410230 8 1 0 2.685727 -1.566518 -1.713317 9 1 0 2.362025 0.969658 -2.073677 10 1 0 2.004753 -0.892488 2.447113 11 1 0 3.409675 -0.590454 1.333027 12 1 0 1.056509 1.143611 2.005545 13 1 0 2.697518 1.613026 1.443615 14 1 0 1.141304 2.208279 -0.408471 15 6 0 -0.528102 -0.987652 -0.178268 16 6 0 -0.220674 0.495584 -0.057444 17 6 0 -1.473209 1.244820 -0.417510 18 8 0 -2.541978 0.337551 -0.344261 19 1 0 -0.419615 -1.304272 0.895989 20 1 0 -0.375234 0.527756 1.100068 21 6 0 -2.011472 -0.979197 -0.362443 22 8 0 -2.846034 -1.847664 -0.569849 23 8 0 -1.717508 2.405277 -0.709642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359036 0.000000 3 C 2.373367 1.443345 0.000000 4 C 2.796110 2.418005 1.490404 0.000000 5 C 2.480760 2.882868 2.499999 1.531228 0.000000 6 C 1.491645 2.412005 2.632642 2.523417 1.536035 7 H 3.336049 2.159957 1.096945 2.266322 3.514416 8 H 2.166687 1.097517 2.215003 3.333207 3.953303 9 H 1.095514 2.172477 3.410061 3.814652 3.357217 10 H 3.861215 3.416445 2.199500 1.114123 2.181383 11 H 3.043582 2.583665 2.059305 1.126118 2.173313 12 H 3.407633 3.792660 3.146502 2.159936 1.122307 13 H 2.955909 3.499843 3.337103 2.185950 1.112546 14 H 2.133764 3.341749 3.741544 3.496353 2.211587 15 C 3.090795 2.895252 2.427960 3.276151 3.364372 16 C 2.516038 2.980900 2.805380 3.094608 2.482310 17 C 3.676763 4.334204 4.281866 4.554053 3.729538 18 O 4.648390 4.993252 4.735175 5.220461 4.706572 19 H 3.649011 3.283832 2.308747 2.866532 3.197153 20 H 3.316039 3.632540 3.020214 2.887437 2.264227 21 C 4.356843 4.311964 3.906864 4.680924 4.593505 22 O 5.415404 5.207251 4.763423 5.665667 5.745021 23 O 4.262624 5.171477 5.291476 5.411007 4.329940 6 7 8 9 10 6 C 0.000000 7 H 3.700728 0.000000 8 H 3.444363 2.487123 0.000000 9 H 2.252123 4.300783 2.582021 0.000000 10 H 3.373292 2.600062 4.269335 4.902324 0.000000 11 H 3.149095 2.668853 3.279788 3.890649 1.818302 12 H 2.152301 4.036692 4.881504 4.286570 2.289071 13 H 2.223491 4.332026 4.480609 3.591354 2.786491 14 H 1.120645 4.814704 4.282168 2.407749 4.302866 15 C 2.738355 2.818762 3.608345 3.971960 3.649251 16 C 1.570239 3.627370 3.929548 3.310631 3.626580 17 C 2.706666 5.024707 5.184544 4.186600 4.987021 18 O 3.844996 5.222203 5.729633 5.238290 5.475173 19 H 3.105116 2.548094 4.064529 4.661244 2.907423 20 H 2.104057 3.775054 4.655170 4.214324 3.081552 21 C 3.858353 4.156118 4.922752 5.084667 4.902161 22 O 5.050874 4.773764 5.655700 6.109229 5.791766 23 O 3.252242 6.122757 6.014233 4.534775 5.890296 11 12 13 14 15 11 H 0.000000 12 H 2.999442 0.000000 13 H 2.318345 1.796948 0.000000 14 H 4.001403 2.639731 2.491255 0.000000 15 C 4.236492 3.438359 4.449567 3.613015 0.000000 16 C 4.036376 2.511386 3.466655 2.216196 1.519572 17 C 5.502288 3.504414 4.581957 2.786398 2.436062 18 O 6.252732 4.372691 5.681166 4.131623 2.416488 19 H 3.919694 3.066299 4.304304 4.059075 1.125187 20 H 3.953505 1.802513 3.276833 2.720245 1.988461 21 C 5.693380 4.418845 5.670631 4.483539 1.494784 22 O 6.658484 5.550696 6.838229 5.689954 2.503151 23 O 6.279722 4.081570 4.975604 2.881374 3.634421 16 17 18 19 20 16 C 0.000000 17 C 1.503278 0.000000 18 O 2.344288 1.403841 0.000000 19 H 2.046484 3.055031 2.956049 0.000000 20 H 1.168229 2.005686 2.610947 1.843894 0.000000 21 C 2.339864 2.288890 1.419715 2.055075 2.662165 22 O 3.556105 3.386933 2.217770 2.886428 3.812623 23 O 2.512529 1.221345 2.255825 4.245390 2.932889 21 22 23 21 C 0.000000 22 O 1.222188 0.000000 23 O 3.414913 4.402343 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.763663 -0.522286 -1.392150 2 6 0 -2.077362 0.794536 -1.271512 3 6 0 -1.881332 1.367713 0.038559 4 6 0 -2.511551 0.521892 1.091514 5 6 0 -1.991270 -0.917526 1.046323 6 6 0 -1.118659 -1.140918 -0.197884 7 1 0 -1.908293 2.463139 0.089588 8 1 0 -2.392454 1.420695 -2.116015 9 1 0 -1.914408 -1.109675 -2.304509 10 1 0 -2.422512 0.928918 2.124796 11 1 0 -3.598990 0.523762 0.798911 12 1 0 -1.334859 -1.076987 1.942576 13 1 0 -2.833571 -1.639926 1.126496 14 1 0 -0.956582 -2.230978 -0.401221 15 6 0 0.524002 1.043206 -0.025095 16 6 0 0.256980 -0.447044 0.105111 17 6 0 1.580759 -1.151570 -0.000236 18 8 0 2.584986 -0.194979 0.217090 19 1 0 0.217786 1.393245 0.999478 20 1 0 0.208356 -0.430343 1.272208 21 6 0 2.015983 1.094991 0.050340 22 8 0 2.840207 1.992136 -0.047281 23 8 0 1.916332 -2.309634 -0.195075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3511908 0.6447590 0.5221684 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.8288486319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999355 -0.032585 0.010573 0.010810 Ang= -4.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.499536704084E-01 A.U. after 15 cycles NFock= 14 Conv=0.22D-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 -0.004435241 -0.004692436 0.003260793 2 6 -0.010769194 0.003264635 -0.002445410 3 6 0.008855566 -0.008608039 -0.031739783 4 6 -0.015625048 0.005637198 -0.003071461 5 6 -0.004708371 -0.007661364 -0.000405057 6 6 -0.017027107 -0.007137783 -0.018241984 7 1 -0.010176430 -0.000890510 0.007100141 8 1 -0.000151429 -0.000992184 0.000277389 9 1 -0.002212588 0.000293045 -0.000784454 10 1 -0.002223939 -0.002859714 0.000491223 11 1 0.003218350 -0.000561205 0.004922640 12 1 0.003565160 0.004177519 0.005604995 13 1 0.002425013 0.001698574 -0.004677726 14 1 -0.003801563 0.000968664 0.004601391 15 6 0.008510598 0.040660171 0.053650771 16 6 0.020983991 0.012990542 0.038797252 17 6 0.003630268 -0.008041974 -0.016903333 18 8 0.011452916 0.004360879 -0.007048326 19 1 0.003478154 -0.024805925 -0.007938826 20 1 -0.002180734 0.013388050 -0.001691352 21 6 0.009422501 -0.018805203 -0.033502756 22 8 -0.000087203 0.000968569 0.006225440 23 8 -0.002143670 -0.003351509 0.003518433 ------------------------------------------------------------------- Cartesian Forces: Max 0.053650771 RMS 0.013467786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029983867 RMS 0.004717037 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 --- -0.03503 -0.00368 0.00384 0.00458 0.00587 Eigenvalues --- 0.00819 0.01010 0.01367 0.01428 0.01547 Eigenvalues --- 0.01758 0.02231 0.02620 0.02768 0.02987 Eigenvalues --- 0.03182 0.03474 0.03581 0.03740 0.03946 Eigenvalues --- 0.04007 0.04407 0.04863 0.05318 0.05426 Eigenvalues --- 0.05522 0.06085 0.06276 0.06512 0.06842 Eigenvalues --- 0.08035 0.08444 0.09251 0.09563 0.09690 Eigenvalues --- 0.10536 0.11135 0.13182 0.13559 0.14059 Eigenvalues --- 0.16149 0.17173 0.18015 0.20196 0.22132 Eigenvalues --- 0.22306 0.23282 0.25176 0.30633 0.37491 Eigenvalues --- 0.38991 0.39605 0.39666 0.39844 0.40326 Eigenvalues --- 0.40665 0.40750 0.43473 0.44079 0.51177 Eigenvalues --- 0.61418 0.90764 0.91889 Eigenvectors required to have negative eigenvalues: R8 D71 D31 D34 A31 1 0.78401 -0.16419 0.15641 0.14973 -0.14866 D28 D72 A33 D66 R16 1 0.14185 -0.13007 0.12938 -0.11974 0.11893 RFO step: Lambda0=1.037769112D-02 Lambda=-3.64216336D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.06921079 RMS(Int)= 0.00306362 Iteration 2 RMS(Cart)= 0.00334243 RMS(Int)= 0.00098443 Iteration 3 RMS(Cart)= 0.00001096 RMS(Int)= 0.00098438 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00098438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56821 -0.00371 0.00000 -0.00112 -0.00094 2.56727 R2 2.81880 -0.00399 0.00000 0.01048 0.00991 2.82871 R3 2.07022 0.00011 0.00000 0.00187 0.00187 2.07210 R4 2.72753 -0.00311 0.00000 -0.00402 -0.00316 2.72436 R5 2.07401 0.00036 0.00000 0.00311 0.00311 2.07711 R6 2.81645 0.00028 0.00000 -0.00250 -0.00249 2.81396 R7 2.07293 0.00179 0.00000 -0.00096 -0.00096 2.07197 R8 4.58818 -0.02788 0.00000 0.18504 0.18382 4.77200 R9 2.89360 0.00235 0.00000 -0.00476 -0.00451 2.88910 R10 2.10539 0.00193 0.00000 0.00495 0.00495 2.11034 R11 2.12806 0.00280 0.00000 0.00854 0.00854 2.13660 R12 2.90269 0.00143 0.00000 0.00767 0.00782 2.91050 R13 2.12085 0.00211 0.00000 0.00597 0.00597 2.12682 R14 2.10241 0.00206 0.00000 0.00534 0.00534 2.10775 R15 2.11771 0.00009 0.00000 0.00710 0.00710 2.12481 R16 2.96732 -0.02998 0.00000 -0.13096 -0.13009 2.83723 R17 2.87158 0.00894 0.00000 0.00822 0.00880 2.88038 R18 2.12630 -0.00026 0.00000 -0.01449 -0.01449 2.11181 R19 2.82473 -0.00886 0.00000 -0.00697 -0.00768 2.81705 R20 2.84078 -0.00743 0.00000 0.03995 0.04035 2.88113 R21 2.20763 -0.00102 0.00000 0.00708 0.00708 2.21471 R22 2.65288 -0.00934 0.00000 -0.00664 -0.00607 2.64681 R23 2.30801 -0.00360 0.00000 0.00103 0.00103 2.30903 R24 2.68287 -0.00205 0.00000 0.03026 0.02976 2.71264 R25 2.30960 -0.00169 0.00000 0.00334 0.00334 2.31294 A1 2.01594 0.00251 0.00000 0.00122 0.00082 2.01676 A2 2.16722 -0.00026 0.00000 0.00324 0.00338 2.17060 A3 2.09892 -0.00226 0.00000 -0.00526 -0.00513 2.09379 A4 2.01973 0.00068 0.00000 0.01318 0.01412 2.03385 A5 2.15408 0.00068 0.00000 -0.00533 -0.00587 2.14821 A6 2.10696 -0.00136 0.00000 -0.00887 -0.00940 2.09756 A7 1.93741 0.00395 0.00000 0.03573 0.03333 1.97074 A8 2.02134 0.00087 0.00000 0.03251 0.02875 2.05009 A9 1.62851 -0.00495 0.00000 -0.05245 -0.05194 1.57656 A10 2.12171 0.00072 0.00000 0.01941 0.01564 2.13735 A11 1.94076 -0.00282 0.00000 -0.04425 -0.04364 1.89712 A12 1.73051 -0.00087 0.00000 -0.03531 -0.03439 1.69612 A13 1.94868 0.00097 0.00000 -0.00233 -0.00210 1.94659 A14 1.99775 -0.00010 0.00000 -0.00220 -0.00234 1.99541 A15 1.79652 -0.00088 0.00000 0.00082 0.00079 1.79732 A16 1.92159 0.00140 0.00000 0.01066 0.01076 1.93235 A17 1.89864 -0.00090 0.00000 0.00099 0.00075 1.89939 A18 1.89394 -0.00078 0.00000 -0.00897 -0.00895 1.88499 A19 1.93226 -0.00138 0.00000 0.01840 0.01861 1.95087 A20 1.88465 0.00086 0.00000 -0.01152 -0.01137 1.87328 A21 1.92945 0.00108 0.00000 0.00813 0.00789 1.93734 A22 1.86914 0.00148 0.00000 0.00563 0.00564 1.87477 A23 1.97582 -0.00076 0.00000 -0.01671 -0.01689 1.95893 A24 1.86816 -0.00118 0.00000 -0.00497 -0.00494 1.86322 A25 1.92044 0.00282 0.00000 0.01736 0.01585 1.93629 A26 1.89724 0.00106 0.00000 0.00521 0.00560 1.90285 A27 1.92842 -0.00247 0.00000 -0.00367 -0.00232 1.92610 A28 1.95045 0.00110 0.00000 -0.02229 -0.02204 1.92842 A29 1.85159 -0.00284 0.00000 0.00182 0.00218 1.85377 A30 1.91573 0.00020 0.00000 0.00135 0.00044 1.91617 A31 1.52553 0.00272 0.00000 -0.02324 -0.02232 1.50320 A32 1.22912 -0.00235 0.00000 -0.06539 -0.06368 1.16544 A33 2.95623 -0.00119 0.00000 0.01544 0.01677 2.97301 A34 1.75102 0.00787 0.00000 0.04353 0.04076 1.79177 A35 1.77730 -0.00141 0.00000 0.00919 0.00712 1.78442 A36 1.78739 0.00087 0.00000 0.06607 0.06642 1.85382 A37 2.17824 -0.00122 0.00000 0.02705 0.02444 2.20268 A38 2.15417 0.00018 0.00000 -0.04821 -0.04867 2.10551 A39 1.73415 -0.00017 0.00000 0.03474 0.03335 1.76750 A40 1.87431 -0.00183 0.00000 -0.02490 -0.02850 1.84581 A41 1.64977 0.00701 0.00000 0.04854 0.04762 1.69740 A42 1.68440 0.00033 0.00000 0.02761 0.02922 1.71362 A43 1.87520 -0.00041 0.00000 0.00059 0.00002 1.87522 A44 2.34271 0.00303 0.00000 -0.00605 -0.00583 2.33688 A45 2.06492 -0.00263 0.00000 0.00496 0.00511 2.07003 A46 1.89047 0.00392 0.00000 -0.00423 -0.00550 1.88497 A47 1.95464 -0.00127 0.00000 0.00004 -0.00200 1.95264 A48 2.33855 0.00144 0.00000 -0.01166 -0.01069 2.32785 A49 1.98894 -0.00026 0.00000 0.01104 0.01199 2.00093 D1 -0.11637 0.00015 0.00000 -0.00918 -0.00885 -0.12521 D2 2.95091 0.00009 0.00000 -0.02522 -0.02514 2.92577 D3 3.07577 0.00039 0.00000 0.00931 0.00936 3.08513 D4 -0.14014 0.00034 0.00000 -0.00673 -0.00693 -0.14707 D5 0.95258 -0.00321 0.00000 -0.03996 -0.04010 0.91248 D6 3.09370 0.00064 0.00000 -0.05316 -0.05370 3.04001 D7 -1.08627 0.00004 0.00000 -0.05046 -0.05103 -1.13730 D8 -2.23742 -0.00339 0.00000 -0.05741 -0.05719 -2.29461 D9 -0.09630 0.00046 0.00000 -0.07062 -0.07079 -0.16708 D10 2.00692 -0.00014 0.00000 -0.06791 -0.06812 1.93880 D11 -0.86562 0.00434 0.00000 0.04229 0.04302 -0.82260 D12 2.90496 -0.00338 0.00000 -0.08224 -0.08352 2.82144 D13 1.12779 -0.00003 0.00000 -0.02126 -0.02152 1.10628 D14 2.34812 0.00431 0.00000 0.05773 0.05869 2.40681 D15 -0.16448 -0.00342 0.00000 -0.06679 -0.06786 -0.23234 D16 -1.94165 -0.00007 0.00000 -0.00581 -0.00586 -1.94750 D17 0.97599 -0.00666 0.00000 -0.04480 -0.04574 0.93025 D18 -3.10931 -0.00400 0.00000 -0.03397 -0.03469 3.13919 D19 -1.05779 -0.00555 0.00000 -0.04535 -0.04611 -1.10390 D20 -2.83637 0.00176 0.00000 0.09402 0.09398 -2.74239 D21 -0.63848 0.00441 0.00000 0.10486 0.10503 -0.53345 D22 1.41304 0.00286 0.00000 0.09347 0.09362 1.50665 D23 -0.81168 -0.00139 0.00000 0.02077 0.02090 -0.79078 D24 1.38621 0.00126 0.00000 0.03160 0.03195 1.41816 D25 -2.84546 -0.00029 0.00000 0.02021 0.02054 -2.82493 D26 -1.23043 -0.00117 0.00000 0.00453 0.00336 -1.22707 D27 -3.00927 -0.00885 0.00000 -0.05858 -0.06003 -3.06930 D28 2.42248 -0.00409 0.00000 0.01077 0.01031 2.43279 D29 0.76010 0.00027 0.00000 0.00970 0.00939 0.76949 D30 -1.01874 -0.00740 0.00000 -0.05341 -0.05399 -1.07273 D31 -1.87017 -0.00265 0.00000 0.01593 0.01634 -1.85383 D32 3.01395 -0.00090 0.00000 -0.01258 -0.01287 3.00108 D33 1.23511 -0.00857 0.00000 -0.07569 -0.07625 1.15886 D34 0.38368 -0.00382 0.00000 -0.00634 -0.00592 0.37776 D35 -0.14366 0.00311 0.00000 0.00787 0.00782 -0.13584 D36 1.89737 0.00463 0.00000 0.01810 0.01819 1.91556 D37 -2.34752 0.00432 0.00000 0.00990 0.00993 -2.33759 D38 -2.38280 0.00138 0.00000 0.00414 0.00398 -2.37882 D39 -0.34177 0.00291 0.00000 0.01437 0.01435 -0.32742 D40 1.69652 0.00259 0.00000 0.00617 0.00610 1.70262 D41 1.82708 0.00205 0.00000 0.00817 0.00807 1.83516 D42 -2.41507 0.00358 0.00000 0.01841 0.01844 -2.39663 D43 -0.37678 0.00326 0.00000 0.01021 0.01019 -0.36659 D44 -0.76440 0.00247 0.00000 0.03291 0.03283 -0.73157 D45 -2.87386 -0.00153 0.00000 0.02926 0.02976 -2.84409 D46 1.32186 -0.00062 0.00000 0.03893 0.04002 1.36188 D47 -2.81496 0.00131 0.00000 0.03342 0.03289 -2.78208 D48 1.35876 -0.00269 0.00000 0.02977 0.02982 1.38859 D49 -0.72870 -0.00177 0.00000 0.03944 0.04008 -0.68862 D50 1.41338 0.00224 0.00000 0.04547 0.04494 1.45832 D51 -0.69608 -0.00176 0.00000 0.04181 0.04187 -0.65421 D52 -2.78354 -0.00085 0.00000 0.05149 0.05213 -2.73142 D53 0.67778 -0.00302 0.00000 0.01317 0.01209 0.68987 D54 -2.00123 0.00565 0.00000 0.15208 0.15067 -1.85055 D55 2.46215 0.00529 0.00000 0.10888 0.10890 2.57105 D56 -1.40325 -0.00339 0.00000 -0.00668 -0.00695 -1.41020 D57 2.20093 0.00528 0.00000 0.13222 0.13164 2.33256 D58 0.38112 0.00492 0.00000 0.08902 0.08986 0.47098 D59 2.76991 -0.00314 0.00000 0.01817 0.01785 2.78776 D60 0.09090 0.00553 0.00000 0.15708 0.15644 0.24734 D61 -1.72891 0.00517 0.00000 0.11388 0.11466 -1.61425 D62 0.32258 0.00382 0.00000 -0.00154 -0.00089 0.32169 D63 3.06323 -0.00325 0.00000 -0.12980 -0.13009 2.93314 D64 -1.50471 -0.00083 0.00000 -0.08787 -0.08847 -1.59317 D65 1.53668 0.00108 0.00000 -0.07840 -0.07798 1.45871 D66 -2.00586 -0.00600 0.00000 -0.20667 -0.20717 -2.21303 D67 -0.29061 -0.00358 0.00000 -0.16473 -0.16555 -0.45616 D68 -2.91128 0.00374 0.00000 0.00487 0.00623 -2.90506 D69 -0.17064 -0.00333 0.00000 -0.12339 -0.12297 -0.29361 D70 1.54461 -0.00091 0.00000 -0.08145 -0.08135 1.46326 D71 2.61042 0.00559 0.00000 0.11227 0.11308 2.72350 D72 -0.58517 0.00316 0.00000 0.09797 0.09810 -0.48707 D73 -0.00822 0.00249 0.00000 0.11918 0.12037 0.11215 D74 3.07937 0.00006 0.00000 0.10489 0.10540 -3.09842 D75 1.79837 0.01066 0.00000 0.18553 0.18578 1.98414 D76 -1.39722 0.00824 0.00000 0.17124 0.17080 -1.22642 D77 3.04555 -0.00410 0.00000 -0.00897 -0.00527 3.04028 D78 -0.12644 -0.00474 0.00000 -0.02962 -0.02676 -0.15320 D79 0.29806 0.00324 0.00000 0.09580 0.09471 0.39276 D80 -2.87393 0.00260 0.00000 0.07516 0.07321 -2.80071 D81 -1.39197 -0.00401 0.00000 0.03911 0.03994 -1.35203 D82 1.71923 -0.00465 0.00000 0.01847 0.01845 1.73768 D83 -0.30194 -0.00271 0.00000 -0.02129 -0.02104 -0.32298 D84 2.86439 -0.00230 0.00000 -0.00428 -0.00319 2.86120 D85 0.19775 -0.00004 0.00000 -0.06432 -0.06472 0.13303 D86 -2.90134 0.00181 0.00000 -0.05238 -0.05208 -2.95342 Item Value Threshold Converged? Maximum Force 0.029984 0.000450 NO RMS Force 0.004717 0.000300 NO Maximum Displacement 0.415993 0.001800 NO RMS Displacement 0.069767 0.001200 NO Predicted change in Energy=-1.552945D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.965172 0.436248 -1.181547 2 6 0 2.250250 -0.876027 -0.975879 3 6 0 1.898011 -1.417205 0.313100 4 6 0 2.330177 -0.549954 1.443799 5 6 0 1.825268 0.883362 1.276363 6 6 0 1.171309 1.101573 -0.100900 7 1 0 1.827602 -2.507803 0.401490 8 1 0 2.647568 -1.533999 -1.761607 9 1 0 2.222801 0.990298 -2.092031 10 1 0 2.066796 -0.946060 2.454168 11 1 0 3.456916 -0.553181 1.350036 12 1 0 1.031995 1.052675 2.056569 13 1 0 2.638070 1.619760 1.479154 14 1 0 1.090447 2.199690 -0.328668 15 6 0 -0.544726 -0.980078 -0.154614 16 6 0 -0.200728 0.498138 -0.013826 17 6 0 -1.417670 1.257462 -0.530524 18 8 0 -2.519389 0.397542 -0.438250 19 1 0 -0.356662 -1.374374 0.873983 20 1 0 -0.420040 0.592477 1.133575 21 6 0 -2.025518 -0.945340 -0.322837 22 8 0 -2.878625 -1.814885 -0.441886 23 8 0 -1.597758 2.398154 -0.929776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358541 0.000000 3 C 2.381968 1.441671 0.000000 4 C 2.828120 2.442858 1.489084 0.000000 5 C 2.502160 2.889404 2.495151 1.528844 0.000000 6 C 1.496888 2.416735 2.654004 2.540986 1.540173 7 H 3.345500 2.176804 1.096437 2.274239 3.502201 8 H 2.164256 1.099162 2.209047 3.368042 3.968510 9 H 1.096506 2.174791 3.418511 3.858238 3.393456 10 H 3.890954 3.435663 2.198781 1.116743 2.189143 11 H 3.100514 2.640105 2.062028 1.130639 2.175169 12 H 3.425814 3.794704 3.144834 2.151554 1.125465 13 H 2.988784 3.522293 3.336245 2.191737 1.115372 14 H 2.145291 3.350233 3.761111 3.498444 2.202000 15 C 3.059438 2.914995 2.525233 3.317378 3.337211 16 C 2.461407 2.970046 2.860092 3.103006 2.432621 17 C 3.541446 4.266586 4.342728 4.605546 3.731144 18 O 4.545907 4.965932 4.834383 5.287546 4.695951 19 H 3.590887 3.235171 2.323784 2.867657 3.165454 20 H 3.327677 3.706312 3.175746 2.994174 2.268570 21 C 4.309498 4.325906 4.002643 4.716928 4.553037 22 O 5.392315 5.241370 4.852258 5.682207 5.688543 23 O 4.075160 5.052678 5.321852 5.454711 4.344968 6 7 8 9 10 6 C 0.000000 7 H 3.702798 0.000000 8 H 3.447250 2.509907 0.000000 9 H 2.254467 4.313994 2.581023 0.000000 10 H 3.394565 2.590316 4.296013 4.943859 0.000000 11 H 3.172921 2.715686 3.361454 3.969029 1.818212 12 H 2.162515 4.006155 4.886658 4.316572 2.285572 13 H 2.217313 4.342234 4.522038 3.649936 2.803647 14 H 1.124401 4.820479 4.291663 2.419566 4.311980 15 C 2.698321 2.875958 3.616628 3.910905 3.691470 16 C 1.501400 3.649972 3.911152 3.230271 3.649434 17 C 2.629009 5.057436 5.082714 3.970228 5.089735 18 O 3.772362 5.295519 5.672704 5.057145 5.586093 19 H 3.068453 2.505777 3.999652 4.587215 2.924651 20 H 2.077377 3.898664 4.723791 4.188962 3.208647 21 C 3.802475 4.220483 4.924867 4.992490 4.945583 22 O 5.002396 4.831148 5.688530 6.051163 5.796479 23 O 3.167947 6.129745 5.846072 4.234332 6.005314 11 12 13 14 15 11 H 0.000000 12 H 2.993027 0.000000 13 H 2.325695 1.798463 0.000000 14 H 3.999565 2.647341 2.449424 0.000000 15 C 4.296435 3.392265 4.422505 3.579806 0.000000 16 C 4.042741 2.472580 3.397911 2.159059 1.524231 17 C 5.529604 3.568731 4.540825 2.686855 2.431034 18 O 6.310156 4.389265 5.636456 4.036169 2.424372 19 H 3.929932 3.036024 4.277790 4.039112 1.117519 20 H 4.048478 1.781040 3.244498 2.646291 2.036641 21 C 5.745379 4.359131 5.619250 4.427244 1.490721 22 O 6.703877 5.455101 6.776511 5.646518 2.495298 23 O 6.281533 4.200496 4.934681 2.761732 3.622458 16 17 18 19 20 16 C 0.000000 17 C 1.524630 0.000000 18 O 2.359331 1.400629 0.000000 19 H 2.078178 3.166219 3.088532 0.000000 20 H 1.171975 2.051023 2.629810 1.984920 0.000000 21 C 2.347121 2.294548 1.435465 2.097983 2.657739 22 O 3.564329 3.403170 2.241405 2.878517 3.784457 23 O 2.529964 1.221889 2.256867 4.361861 2.984109 21 22 23 21 C 0.000000 22 O 1.223958 0.000000 23 O 3.424953 4.430390 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661701 -0.658479 -1.347321 2 6 0 -2.049546 0.643417 -1.363981 3 6 0 -1.979027 1.352452 -0.110701 4 6 0 -2.572926 0.589104 1.021533 5 6 0 -1.970538 -0.811794 1.130969 6 6 0 -1.054960 -1.135059 -0.064585 7 1 0 -1.984352 2.448218 -0.148696 8 1 0 -2.323555 1.176087 -2.285576 9 1 0 -1.711111 -1.330159 -2.212613 10 1 0 -2.528640 1.116088 2.005119 11 1 0 -3.659583 0.496728 0.723223 12 1 0 -1.333113 -0.831147 2.058323 13 1 0 -2.767166 -1.579559 1.272295 14 1 0 -0.874344 -2.242697 -0.133816 15 6 0 0.527645 1.050415 -0.064121 16 6 0 0.241447 -0.423953 0.195905 17 6 0 1.572961 -1.143135 0.010584 18 8 0 2.589906 -0.197721 0.194367 19 1 0 0.126051 1.543648 0.854734 20 1 0 0.242199 -0.370600 1.366665 21 6 0 2.013039 1.108512 0.047599 22 8 0 2.826162 2.020728 -0.021427 23 8 0 1.885837 -2.304943 -0.202308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3471778 0.6457828 0.5246428 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.8220542730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999615 0.026903 0.005067 -0.004440 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) = 0.388453480240E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002513115 0.001386266 0.007033857 2 6 -0.009264899 -0.005045255 0.005663506 3 6 0.009409426 0.000003957 -0.030941672 4 6 -0.010982828 0.002073411 -0.008057466 5 6 0.000809115 -0.004766419 0.001682353 6 6 0.018041569 0.002084657 -0.017354570 7 1 -0.006893129 -0.000312786 0.006021067 8 1 -0.000338440 -0.000610825 0.000487855 9 1 -0.002089334 -0.000299005 -0.000190946 10 1 -0.002273056 -0.001732201 -0.001075689 11 1 0.000848683 -0.000259489 0.004529772 12 1 0.004444879 0.004105863 0.004204201 13 1 0.001906265 -0.000147246 -0.004129595 14 1 -0.001373305 0.001052408 0.002928458 15 6 0.004235808 0.043456450 0.052525981 16 6 -0.032731752 0.001876638 0.025887891 17 6 0.005383811 -0.015461901 -0.004023514 18 8 0.015724818 -0.006545980 -0.007079192 19 1 0.001648492 -0.020025755 -0.009179141 20 1 -0.004813974 0.007586236 -0.006470143 21 6 0.010829570 -0.011629727 -0.031139263 22 8 0.001143309 0.007427562 0.005535509 23 8 -0.001151913 -0.004216858 0.003140740 ------------------------------------------------------------------- Cartesian Forces: Max 0.052525981 RMS 0.012788222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017502113 RMS 0.004123114 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 --- -0.03995 -0.01492 0.00349 0.00424 0.00593 Eigenvalues --- 0.00785 0.01032 0.01338 0.01452 0.01671 Eigenvalues --- 0.01753 0.02243 0.02634 0.02881 0.03032 Eigenvalues --- 0.03142 0.03401 0.03613 0.03739 0.03937 Eigenvalues --- 0.04244 0.04590 0.04942 0.05291 0.05359 Eigenvalues --- 0.05514 0.06043 0.06249 0.06466 0.07313 Eigenvalues --- 0.08017 0.08843 0.09215 0.09575 0.09746 Eigenvalues --- 0.10600 0.11062 0.13116 0.13994 0.14976 Eigenvalues --- 0.16095 0.17120 0.17959 0.20137 0.21962 Eigenvalues --- 0.22246 0.23437 0.25480 0.30628 0.37493 Eigenvalues --- 0.38911 0.39605 0.39666 0.39847 0.40326 Eigenvalues --- 0.40663 0.40750 0.43476 0.44072 0.50641 Eigenvalues --- 0.61175 0.90765 0.91956 Eigenvectors required to have negative eigenvalues: R8 R16 D66 D76 D31 1 0.74163 0.27844 -0.17490 0.13518 0.12751 D65 A36 D67 D75 D34 1 -0.12619 0.11583 -0.11490 0.11439 0.10930 RFO step: Lambda0=2.962586394D-04 Lambda=-3.80185176D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.05976534 RMS(Int)= 0.00419762 Iteration 2 RMS(Cart)= 0.00255834 RMS(Int)= 0.00130972 Iteration 3 RMS(Cart)= 0.00004445 RMS(Int)= 0.00130953 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00130953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56727 -0.00131 0.00000 0.00389 0.00349 2.57076 R2 2.82871 -0.00815 0.00000 -0.03177 -0.03061 2.79810 R3 2.07210 -0.00048 0.00000 0.00087 0.00087 2.07296 R4 2.72436 -0.01099 0.00000 -0.03655 -0.03817 2.68619 R5 2.07711 -0.00011 0.00000 0.00127 0.00127 2.07839 R6 2.81396 -0.00414 0.00000 -0.01484 -0.01365 2.80031 R7 2.07197 0.00124 0.00000 0.00401 0.00401 2.07597 R8 4.77200 -0.01615 0.00000 -0.13990 -0.13987 4.63213 R9 2.88910 0.00005 0.00000 -0.00581 -0.00558 2.88352 R10 2.11034 0.00018 0.00000 0.00164 0.00164 2.11198 R11 2.13660 0.00047 0.00000 0.00180 0.00180 2.13840 R12 2.91050 0.00239 0.00000 -0.00377 -0.00499 2.90552 R13 2.12682 0.00040 0.00000 0.00060 0.00060 2.12742 R14 2.10775 0.00054 0.00000 0.00217 0.00217 2.10991 R15 2.12481 0.00053 0.00000 -0.00128 -0.00128 2.12353 R16 2.83723 0.01350 0.00000 0.14418 0.14497 2.98220 R17 2.88038 -0.00151 0.00000 -0.01275 -0.01513 2.86525 R18 2.11181 -0.00111 0.00000 0.00085 0.00085 2.11266 R19 2.81705 -0.01296 0.00000 -0.03661 -0.03697 2.78009 R20 2.88113 -0.01750 0.00000 -0.07419 -0.07358 2.80755 R21 2.21471 -0.00482 0.00000 -0.01251 -0.01251 2.20220 R22 2.64681 -0.01395 0.00000 -0.01032 -0.00943 2.63738 R23 2.30903 -0.00479 0.00000 -0.00128 -0.00128 2.30775 R24 2.71264 -0.01407 0.00000 -0.04668 -0.04558 2.66706 R25 2.31294 -0.00661 0.00000 -0.00045 -0.00045 2.31250 A1 2.01676 0.00197 0.00000 0.01012 0.01096 2.02773 A2 2.17060 -0.00034 0.00000 -0.00595 -0.00649 2.16411 A3 2.09379 -0.00165 0.00000 -0.00526 -0.00575 2.08804 A4 2.03385 0.00119 0.00000 0.00619 0.00462 2.03847 A5 2.14821 0.00033 0.00000 -0.00629 -0.00555 2.14266 A6 2.09756 -0.00149 0.00000 -0.00020 0.00060 2.09817 A7 1.97074 0.00118 0.00000 0.01861 0.01859 1.98933 A8 2.05009 0.00007 0.00000 0.01976 0.01973 2.06982 A9 1.57656 -0.00188 0.00000 -0.01008 -0.00937 1.56719 A10 2.13735 0.00071 0.00000 -0.00854 -0.01020 2.12714 A11 1.89712 0.00132 0.00000 -0.00892 -0.01087 1.88625 A12 1.69612 -0.00323 0.00000 -0.03286 -0.03169 1.66443 A13 1.94659 0.00299 0.00000 0.00835 0.00899 1.95558 A14 1.99541 -0.00096 0.00000 -0.01151 -0.01172 1.98369 A15 1.79732 -0.00102 0.00000 0.00810 0.00793 1.80525 A16 1.93235 0.00042 0.00000 0.01078 0.01001 1.94236 A17 1.89939 -0.00158 0.00000 -0.00932 -0.00885 1.89054 A18 1.88499 -0.00015 0.00000 -0.00775 -0.00764 1.87735 A19 1.95087 -0.00326 0.00000 0.00185 0.00015 1.95102 A20 1.87328 0.00087 0.00000 0.00224 0.00265 1.87593 A21 1.93734 0.00142 0.00000 0.00174 0.00228 1.93963 A22 1.87477 0.00209 0.00000 0.00976 0.01018 1.88495 A23 1.95893 0.00044 0.00000 -0.01102 -0.01046 1.94847 A24 1.86322 -0.00141 0.00000 -0.00391 -0.00414 1.85908 A25 1.93629 -0.00003 0.00000 0.01450 0.01438 1.95067 A26 1.90285 0.00099 0.00000 0.01330 0.01306 1.91590 A27 1.92610 -0.00264 0.00000 -0.01553 -0.01747 1.90863 A28 1.92842 0.00043 0.00000 0.00443 0.00425 1.93266 A29 1.85377 0.00032 0.00000 -0.01881 -0.01702 1.83675 A30 1.91617 0.00089 0.00000 0.00118 0.00150 1.91767 A31 1.50320 0.00643 0.00000 0.07851 0.08021 1.58341 A32 1.16544 -0.00159 0.00000 -0.05036 -0.05083 1.11461 A33 2.97301 -0.00207 0.00000 -0.06229 -0.06293 2.91008 A34 1.79177 0.00670 0.00000 0.04175 0.04482 1.83660 A35 1.78442 -0.00451 0.00000 -0.01945 -0.01897 1.76546 A36 1.85382 -0.00034 0.00000 0.00850 0.00962 1.86344 A37 2.20268 -0.00848 0.00000 -0.09337 -0.09168 2.11100 A38 2.10551 0.00514 0.00000 0.04730 0.04306 2.14856 A39 1.76750 0.00232 0.00000 0.01299 0.01574 1.78323 A40 1.84581 0.00048 0.00000 0.00159 -0.00042 1.84539 A41 1.69740 0.00468 0.00000 0.05694 0.05667 1.75407 A42 1.71362 -0.00182 0.00000 0.01643 0.01598 1.72961 A43 1.87522 -0.00062 0.00000 -0.01203 -0.01185 1.86337 A44 2.33688 0.00199 0.00000 0.02617 0.02608 2.36296 A45 2.07003 -0.00136 0.00000 -0.01409 -0.01406 2.05596 A46 1.88497 0.00229 0.00000 0.00345 0.00206 1.88703 A47 1.95264 0.00130 0.00000 0.00063 -0.00169 1.95095 A48 2.32785 0.00401 0.00000 0.01392 0.01502 2.34287 A49 2.00093 -0.00539 0.00000 -0.01578 -0.01463 1.98630 D1 -0.12521 0.00009 0.00000 0.00228 0.00180 -0.12341 D2 2.92577 0.00045 0.00000 -0.00154 -0.00216 2.92361 D3 3.08513 0.00052 0.00000 0.02074 0.02100 3.10612 D4 -0.14707 0.00088 0.00000 0.01692 0.01703 -0.13004 D5 0.91248 -0.00112 0.00000 -0.03394 -0.03286 0.87961 D6 3.04001 0.00006 0.00000 -0.01021 -0.00890 3.03111 D7 -1.13730 0.00015 0.00000 -0.00995 -0.00973 -1.14703 D8 -2.29461 -0.00148 0.00000 -0.05159 -0.05124 -2.34586 D9 -0.16708 -0.00030 0.00000 -0.02786 -0.02727 -0.19436 D10 1.93880 -0.00022 0.00000 -0.02760 -0.02811 1.91068 D11 -0.82260 0.00208 0.00000 0.02813 0.02879 -0.79381 D12 2.82144 -0.00176 0.00000 -0.02399 -0.02420 2.79724 D13 1.10628 0.00288 0.00000 0.01683 0.01546 1.12173 D14 2.40681 0.00164 0.00000 0.03218 0.03299 2.43980 D15 -0.23234 -0.00220 0.00000 -0.01994 -0.02000 -0.25234 D16 -1.94750 0.00243 0.00000 0.02088 0.01966 -1.92784 D17 0.93025 -0.00379 0.00000 -0.03032 -0.02950 0.90075 D18 3.13919 -0.00145 0.00000 -0.01788 -0.01780 3.12139 D19 -1.10390 -0.00274 0.00000 -0.02775 -0.02775 -1.13165 D20 -2.74239 0.00007 0.00000 0.03461 0.03563 -2.70676 D21 -0.53345 0.00241 0.00000 0.04705 0.04733 -0.48612 D22 1.50665 0.00112 0.00000 0.03718 0.03737 1.54403 D23 -0.79078 -0.00273 0.00000 -0.02193 -0.02075 -0.81153 D24 1.41816 -0.00039 0.00000 -0.00949 -0.00905 1.40911 D25 -2.82493 -0.00168 0.00000 -0.01936 -0.01900 -2.84393 D26 -1.22707 -0.00290 0.00000 -0.01348 -0.01205 -1.23913 D27 -3.06930 -0.00763 0.00000 -0.03270 -0.03113 -3.10043 D28 2.43279 -0.00419 0.00000 -0.07288 -0.07160 2.36119 D29 0.76949 -0.00213 0.00000 0.00119 0.00262 0.77211 D30 -1.07273 -0.00686 0.00000 -0.01803 -0.01645 -1.08919 D31 -1.85383 -0.00342 0.00000 -0.05821 -0.05693 -1.91076 D32 3.00108 -0.00247 0.00000 -0.02959 -0.02886 2.97223 D33 1.15886 -0.00719 0.00000 -0.04881 -0.04793 1.11092 D34 0.37776 -0.00376 0.00000 -0.08899 -0.08840 0.28935 D35 -0.13584 0.00261 0.00000 0.00128 0.00108 -0.13476 D36 1.91556 0.00385 0.00000 0.01554 0.01520 1.93075 D37 -2.33759 0.00344 0.00000 0.01309 0.01301 -2.32458 D38 -2.37882 0.00118 0.00000 0.00134 0.00143 -2.37739 D39 -0.32742 0.00241 0.00000 0.01560 0.01555 -0.31188 D40 1.70262 0.00200 0.00000 0.01316 0.01336 1.71598 D41 1.83516 0.00208 0.00000 0.01016 0.01034 1.84549 D42 -2.39663 0.00332 0.00000 0.02442 0.02445 -2.37218 D43 -0.36659 0.00291 0.00000 0.02198 0.02226 -0.34433 D44 -0.73157 0.00072 0.00000 0.03104 0.03150 -0.70007 D45 -2.84409 -0.00080 0.00000 0.00163 0.00205 -2.84204 D46 1.36188 -0.00228 0.00000 0.00890 0.00796 1.36985 D47 -2.78208 0.00021 0.00000 0.02129 0.02188 -2.76020 D48 1.38859 -0.00130 0.00000 -0.00812 -0.00757 1.38102 D49 -0.68862 -0.00279 0.00000 -0.00085 -0.00166 -0.69028 D50 1.45832 0.00039 0.00000 0.02619 0.02655 1.48486 D51 -0.65421 -0.00113 0.00000 -0.00322 -0.00290 -0.65711 D52 -2.73142 -0.00262 0.00000 0.00405 0.00301 -2.72841 D53 0.68987 -0.00206 0.00000 0.01892 0.02039 0.71026 D54 -1.85055 0.00360 0.00000 0.11038 0.11360 -1.73695 D55 2.57105 0.00227 0.00000 0.06323 0.06411 2.63516 D56 -1.41020 -0.00075 0.00000 0.02138 0.02256 -1.38764 D57 2.33256 0.00491 0.00000 0.11284 0.11577 2.44833 D58 0.47098 0.00358 0.00000 0.06570 0.06628 0.53726 D59 2.78776 -0.00193 0.00000 0.02633 0.02647 2.81423 D60 0.24734 0.00373 0.00000 0.11780 0.11968 0.36702 D61 -1.61425 0.00240 0.00000 0.07065 0.07019 -1.54406 D62 0.32169 0.00101 0.00000 -0.01455 -0.01638 0.30532 D63 2.93314 -0.00211 0.00000 -0.07656 -0.07689 2.85625 D64 -1.59317 -0.00249 0.00000 -0.04122 -0.04186 -1.63503 D65 1.45871 -0.00005 0.00000 -0.05251 -0.05291 1.40580 D66 -2.21303 -0.00318 0.00000 -0.11451 -0.11342 -2.32645 D67 -0.45616 -0.00355 0.00000 -0.07918 -0.07839 -0.53455 D68 -2.90506 0.00025 0.00000 -0.03654 -0.03496 -2.94002 D69 -0.29361 -0.00288 0.00000 -0.09855 -0.09548 -0.38909 D70 1.46326 -0.00325 0.00000 -0.06321 -0.06044 1.40282 D71 2.72350 0.00393 0.00000 0.16030 0.15807 2.88156 D72 -0.48707 0.00220 0.00000 0.13562 0.13531 -0.35177 D73 0.11215 0.00229 0.00000 0.09987 0.09603 0.20818 D74 -3.09842 0.00056 0.00000 0.07519 0.07327 -3.02515 D75 1.98414 0.00780 0.00000 0.14080 0.14072 2.12486 D76 -1.22642 0.00607 0.00000 0.11612 0.11796 -1.10846 D77 3.04028 -0.00542 0.00000 -0.04536 -0.05150 2.98878 D78 -0.15320 -0.00524 0.00000 -0.04486 -0.04804 -0.20124 D79 0.39276 0.00244 0.00000 0.06353 0.06111 0.45387 D80 -2.80071 0.00261 0.00000 0.06402 0.06457 -2.73615 D81 -1.35203 -0.00204 0.00000 -0.00211 -0.00404 -1.35607 D82 1.73768 -0.00186 0.00000 -0.00161 -0.00058 1.73710 D83 -0.32298 -0.00137 0.00000 -0.00102 -0.00072 -0.32369 D84 2.86120 -0.00162 0.00000 -0.00282 -0.00486 2.85634 D85 0.13303 -0.00123 0.00000 -0.06764 -0.06610 0.06693 D86 -2.95342 -0.00020 0.00000 -0.04904 -0.04944 -3.00286 Item Value Threshold Converged? Maximum Force 0.017502 0.000450 NO RMS Force 0.004123 0.000300 NO Maximum Displacement 0.255554 0.001800 NO RMS Displacement 0.059538 0.001200 NO Predicted change in Energy=-2.131922D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.957926 0.462545 -1.164258 2 6 0 2.206307 -0.862431 -0.981478 3 6 0 1.870368 -1.408328 0.287272 4 6 0 2.304967 -0.577325 1.434646 5 6 0 1.846668 0.871732 1.298457 6 6 0 1.218069 1.144445 -0.077950 7 1 0 1.741900 -2.495869 0.374341 8 1 0 2.563650 -1.517989 -1.789059 9 1 0 2.199947 1.010893 -2.082991 10 1 0 2.020183 -1.001261 2.428743 11 1 0 3.434089 -0.601405 1.363922 12 1 0 1.059269 1.052524 2.082484 13 1 0 2.681350 1.580190 1.517559 14 1 0 1.173348 2.248361 -0.283196 15 6 0 -0.495115 -0.931919 -0.143981 16 6 0 -0.243365 0.555367 0.009428 17 6 0 -1.426279 1.227820 -0.587062 18 8 0 -2.490956 0.330726 -0.489609 19 1 0 -0.255950 -1.374756 0.854295 20 1 0 -0.499082 0.698827 1.137295 21 6 0 -1.959621 -0.960016 -0.280873 22 8 0 -2.795194 -1.852534 -0.333085 23 8 0 -1.651216 2.328876 -1.065009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360390 0.000000 3 C 2.369551 1.421473 0.000000 4 C 2.820650 2.434887 1.481860 0.000000 5 C 2.498956 2.886999 2.494340 1.525893 0.000000 6 C 1.480689 2.412576 2.659987 2.536490 1.537533 7 H 3.341581 2.173025 1.098558 2.263206 3.493666 8 H 2.163283 1.099836 2.191761 3.368091 3.969583 9 H 1.096964 2.173180 3.402851 3.860988 3.402699 10 H 3.880240 3.418117 2.184959 1.117610 2.194483 11 H 3.114922 2.660167 2.062892 1.131591 2.166638 12 H 3.420087 3.790859 3.152215 2.151247 1.125781 13 H 2.994097 3.526649 3.332047 2.191668 1.116518 14 H 2.140321 3.351362 3.765985 3.495145 2.202293 15 C 3.000483 2.829117 2.451215 3.233923 3.289032 16 C 2.496365 2.998823 2.898477 3.131810 2.475868 17 C 3.517335 4.209559 4.310640 4.611729 3.793965 18 O 4.501675 4.871328 4.759097 5.246731 4.722801 19 H 3.514467 3.113719 2.200880 2.744266 3.108857 20 H 3.374887 3.774368 3.282825 3.095105 2.357629 21 C 4.260426 4.225556 3.897768 4.612610 4.509704 22 O 5.351877 5.139623 4.727540 5.546411 5.624095 23 O 4.064351 5.007184 5.310077 5.508690 4.465920 6 7 8 9 10 6 C 0.000000 7 H 3.705516 0.000000 8 H 3.439046 2.512334 0.000000 9 H 2.236539 4.306468 2.571755 0.000000 10 H 3.395725 2.555751 4.283949 4.943361 0.000000 11 H 3.168238 2.726127 3.396922 4.000477 1.814623 12 H 2.168212 3.996852 4.884624 4.319035 2.293748 13 H 2.208329 4.336331 4.532802 3.676929 2.816254 14 H 1.123725 4.823207 4.287885 2.413399 4.316455 15 C 2.692701 2.778279 3.522187 3.846769 3.598672 16 C 1.578112 3.658481 3.925902 3.248922 3.660577 17 C 2.694201 4.982721 4.990371 3.928661 5.093327 18 O 3.819485 5.162665 5.536729 5.000606 5.535462 19 H 3.064014 2.340652 3.867555 4.511142 2.792699 20 H 2.150349 3.976202 4.781020 4.213358 3.302247 21 C 3.816759 4.060715 4.800619 4.943088 4.814828 22 O 5.015302 4.636761 5.563182 6.017709 5.616068 23 O 3.257293 6.071501 5.752193 4.195810 6.064263 11 12 13 14 15 11 H 0.000000 12 H 2.981875 0.000000 13 H 2.312915 1.796864 0.000000 14 H 3.993133 2.653202 2.441974 0.000000 15 C 4.221570 3.363223 4.377366 3.594069 0.000000 16 C 4.086128 2.498316 3.446546 2.226867 1.516223 17 C 5.547574 3.651733 4.628845 2.809253 2.393294 18 O 6.277786 4.443056 5.687058 4.140901 2.386862 19 H 3.804494 3.021578 4.218928 4.057555 1.117972 20 H 4.148710 1.856594 3.322130 2.686238 2.073890 21 C 5.650315 4.330066 5.587989 4.484327 1.471159 22 O 6.576406 5.397334 6.723170 5.706940 2.484685 23 O 6.351896 4.345402 5.099149 2.931873 3.580174 16 17 18 19 20 16 C 0.000000 17 C 1.485691 0.000000 18 O 2.313259 1.395640 0.000000 19 H 2.106973 3.196964 3.116087 0.000000 20 H 1.165356 2.028037 2.598053 2.106882 0.000000 21 C 2.307855 2.272627 1.411347 2.088807 2.626050 22 O 3.525214 3.380386 2.209906 2.843573 3.734112 23 O 2.506350 1.221211 2.242511 4.398567 2.972308 21 22 23 21 C 0.000000 22 O 1.223722 0.000000 23 O 3.395114 4.396429 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.640181 -0.747817 -1.301319 2 6 0 -1.985521 0.564222 -1.401088 3 6 0 -1.937339 1.332219 -0.205912 4 6 0 -2.550602 0.662778 0.965269 5 6 0 -2.002989 -0.746505 1.171159 6 6 0 -1.099342 -1.183372 0.006437 7 1 0 -1.882995 2.426506 -0.285997 8 1 0 -2.206414 1.050124 -2.362724 9 1 0 -1.666261 -1.454384 -2.140016 10 1 0 -2.491556 1.262578 1.906442 11 1 0 -3.642608 0.581866 0.679835 12 1 0 -1.380109 -0.733670 2.108836 13 1 0 -2.828402 -1.477195 1.348352 14 1 0 -0.959784 -2.298396 0.007779 15 6 0 0.487285 0.989904 -0.094208 16 6 0 0.284099 -0.469230 0.264368 17 6 0 1.594220 -1.128533 0.027346 18 8 0 2.572100 -0.142578 0.166826 19 1 0 0.031830 1.565687 0.748938 20 1 0 0.316139 -0.408497 1.427699 21 6 0 1.946380 1.116575 0.044729 22 8 0 2.730189 2.055124 -0.002869 23 8 0 1.964472 -2.269554 -0.201436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3487413 0.6565864 0.5321807 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.1088842838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 0.016672 0.003228 -0.004685 Ang= 2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.263501706370E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000739459 -0.000000352 0.000541612 2 6 -0.002902410 0.000289544 -0.009626875 3 6 -0.000792036 -0.010045491 -0.020737419 4 6 -0.005794004 0.003694189 -0.001855262 5 6 -0.005100374 -0.003219061 -0.000264067 6 6 -0.023833060 -0.005782123 -0.004421902 7 1 -0.003883596 -0.000159082 0.004803141 8 1 -0.000201373 -0.000324172 -0.000245206 9 1 -0.001226685 -0.000327530 -0.000590548 10 1 -0.002561066 -0.000418463 -0.000672960 11 1 0.000669355 -0.000964558 0.004078254 12 1 0.003272296 0.003184788 0.002204968 13 1 0.001907461 -0.000620552 -0.003720292 14 1 -0.003635067 -0.001534320 0.003240188 15 6 0.013644443 0.032368904 0.062834211 16 6 0.037283476 0.008905402 0.027647550 17 6 -0.003607357 0.004789547 -0.012822249 18 8 -0.003149890 0.006608103 -0.007600114 19 1 -0.000159842 -0.013851210 -0.007429296 20 1 0.002247108 0.006511754 -0.006329805 21 6 0.001690536 -0.028200416 -0.036836277 22 8 -0.002151927 -0.001432311 0.005968575 23 8 -0.000976528 0.000527411 0.001833775 ------------------------------------------------------------------- Cartesian Forces: Max 0.062834211 RMS 0.013044485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030437459 RMS 0.003800235 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04597 -0.00760 0.00082 0.00426 0.00659 Eigenvalues --- 0.00770 0.01049 0.01312 0.01433 0.01717 Eigenvalues --- 0.01773 0.02240 0.02626 0.02872 0.03025 Eigenvalues --- 0.03103 0.03368 0.03612 0.03732 0.03936 Eigenvalues --- 0.04300 0.04604 0.05092 0.05311 0.05504 Eigenvalues --- 0.05563 0.06060 0.06236 0.06435 0.07471 Eigenvalues --- 0.08039 0.08796 0.09255 0.09555 0.09968 Eigenvalues --- 0.10876 0.11138 0.13068 0.14011 0.15957 Eigenvalues --- 0.17041 0.17215 0.18003 0.20186 0.21820 Eigenvalues --- 0.22258 0.23574 0.28500 0.31492 0.37492 Eigenvalues --- 0.39010 0.39605 0.39666 0.39852 0.40352 Eigenvalues --- 0.40663 0.40772 0.43489 0.44071 0.50754 Eigenvalues --- 0.61313 0.90772 0.92165 Eigenvectors required to have negative eigenvalues: R8 D71 R16 D72 D34 1 0.75019 -0.23138 0.22464 -0.20487 0.18519 D31 D28 A31 A33 D57 1 0.17593 0.16165 -0.14391 0.13753 -0.09537 RFO step: Lambda0=1.094036954D-02 Lambda=-2.26073748D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.03644536 RMS(Int)= 0.00345765 Iteration 2 RMS(Cart)= 0.00544954 RMS(Int)= 0.00059331 Iteration 3 RMS(Cart)= 0.00000821 RMS(Int)= 0.00059325 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57076 -0.00002 0.00000 0.00517 0.00553 2.57629 R2 2.79810 0.00120 0.00000 -0.00090 -0.00127 2.79683 R3 2.07296 0.00006 0.00000 0.00129 0.00129 2.07425 R4 2.68619 0.00610 0.00000 -0.00342 -0.00264 2.68356 R5 2.07839 0.00031 0.00000 0.00128 0.00128 2.07967 R6 2.80031 0.00100 0.00000 -0.02214 -0.02261 2.77770 R7 2.07597 0.00099 0.00000 -0.00069 -0.00069 2.07529 R8 4.63213 -0.01807 0.00000 0.24288 0.24202 4.87415 R9 2.88352 0.00147 0.00000 0.00127 0.00106 2.88458 R10 2.11198 0.00021 0.00000 0.00273 0.00273 2.11470 R11 2.13840 0.00043 0.00000 0.00400 0.00400 2.14240 R12 2.90552 -0.00092 0.00000 -0.00136 -0.00106 2.90446 R13 2.12742 -0.00024 0.00000 0.00126 0.00126 2.12868 R14 2.10991 0.00030 0.00000 0.00251 0.00251 2.11242 R15 2.12353 -0.00195 0.00000 0.00056 0.00056 2.12409 R16 2.98220 -0.03044 0.00000 -0.01788 -0.01725 2.96495 R17 2.86525 0.00837 0.00000 -0.00307 -0.00201 2.86323 R18 2.11266 -0.00118 0.00000 -0.01717 -0.01717 2.09550 R19 2.78009 0.00532 0.00000 -0.00221 -0.00234 2.77775 R20 2.80755 0.01103 0.00000 0.07368 0.07390 2.88145 R21 2.20220 -0.00582 0.00000 -0.01694 -0.01694 2.18527 R22 2.63738 0.00372 0.00000 -0.02829 -0.02850 2.60888 R23 2.30775 -0.00006 0.00000 0.00165 0.00165 2.30940 R24 2.66706 0.01043 0.00000 0.04692 0.04641 2.71347 R25 2.31250 0.00226 0.00000 -0.00049 -0.00049 2.31201 A1 2.02773 0.00180 0.00000 0.00370 0.00314 2.03087 A2 2.16411 -0.00089 0.00000 -0.00296 -0.00271 2.16140 A3 2.08804 -0.00094 0.00000 -0.00196 -0.00174 2.08629 A4 2.03847 -0.00193 0.00000 0.00173 0.00228 2.04075 A5 2.14266 0.00108 0.00000 -0.00355 -0.00390 2.13876 A6 2.09817 0.00081 0.00000 0.00059 0.00028 2.09844 A7 1.98933 0.00205 0.00000 0.03352 0.03204 2.02136 A8 2.06982 -0.00012 0.00000 0.00956 0.00667 2.07648 A9 1.56719 -0.00244 0.00000 -0.04853 -0.04817 1.51902 A10 2.12714 0.00006 0.00000 0.00637 0.00421 2.13135 A11 1.88625 -0.00285 0.00000 -0.02334 -0.02292 1.86334 A12 1.66443 0.00088 0.00000 -0.03470 -0.03428 1.63015 A13 1.95558 0.00028 0.00000 0.00547 0.00500 1.96058 A14 1.98369 0.00038 0.00000 0.00058 0.00066 1.98435 A15 1.80525 -0.00031 0.00000 0.00080 0.00099 1.80624 A16 1.94236 -0.00009 0.00000 -0.00234 -0.00215 1.94022 A17 1.89054 0.00012 0.00000 0.00182 0.00188 1.89242 A18 1.87735 -0.00045 0.00000 -0.00660 -0.00667 1.87068 A19 1.95102 0.00042 0.00000 0.00703 0.00737 1.95839 A20 1.87593 0.00042 0.00000 0.00243 0.00228 1.87821 A21 1.93963 -0.00021 0.00000 -0.00486 -0.00495 1.93468 A22 1.88495 0.00007 0.00000 0.00325 0.00320 1.88815 A23 1.94847 -0.00042 0.00000 -0.00745 -0.00763 1.94085 A24 1.85908 -0.00027 0.00000 -0.00008 -0.00002 1.85907 A25 1.95067 0.00160 0.00000 0.00555 0.00475 1.95542 A26 1.91590 0.00020 0.00000 0.00795 0.00831 1.92422 A27 1.90863 -0.00039 0.00000 0.00153 0.00190 1.91053 A28 1.93266 0.00090 0.00000 -0.00939 -0.00947 1.92320 A29 1.83675 -0.00208 0.00000 0.01652 0.01680 1.85356 A30 1.91767 -0.00034 0.00000 -0.02263 -0.02292 1.89475 A31 1.58341 -0.00015 0.00000 -0.03654 -0.03616 1.54725 A32 1.11461 -0.00103 0.00000 -0.03904 -0.03650 1.07810 A33 2.91008 -0.00308 0.00000 0.01862 0.01867 2.92875 A34 1.83660 0.00396 0.00000 0.04638 0.04385 1.88045 A35 1.76546 0.00338 0.00000 0.01990 0.01947 1.78493 A36 1.86344 -0.00121 0.00000 0.04028 0.03915 1.90259 A37 2.11100 0.00232 0.00000 0.01585 0.01462 2.12563 A38 2.14856 -0.00126 0.00000 -0.02436 -0.02471 2.12386 A39 1.78323 -0.00118 0.00000 0.00435 0.00347 1.78671 A40 1.84539 -0.00297 0.00000 -0.03161 -0.03215 1.81325 A41 1.75407 0.00329 0.00000 0.03640 0.03669 1.79076 A42 1.72961 0.00118 0.00000 0.02547 0.02616 1.75576 A43 1.86337 0.00019 0.00000 0.01319 0.01343 1.87680 A44 2.36296 0.00042 0.00000 -0.02658 -0.02669 2.33626 A45 2.05596 -0.00061 0.00000 0.01336 0.01322 2.06919 A46 1.88703 0.00210 0.00000 -0.00246 -0.00296 1.88407 A47 1.95095 -0.00331 0.00000 -0.00996 -0.01019 1.94076 A48 2.34287 0.00170 0.00000 0.01447 0.01459 2.35746 A49 1.98630 0.00152 0.00000 -0.00420 -0.00412 1.98218 D1 -0.12341 0.00023 0.00000 -0.01181 -0.01175 -0.13516 D2 2.92361 -0.00022 0.00000 -0.02673 -0.02679 2.89682 D3 3.10612 0.00063 0.00000 0.00444 0.00436 3.11048 D4 -0.13004 0.00019 0.00000 -0.01048 -0.01069 -0.14072 D5 0.87961 -0.00156 0.00000 -0.01687 -0.01688 0.86273 D6 3.03111 0.00083 0.00000 -0.01937 -0.01975 3.01136 D7 -1.14703 0.00029 0.00000 -0.04132 -0.04163 -1.18866 D8 -2.34586 -0.00195 0.00000 -0.03243 -0.03232 -2.37818 D9 -0.19436 0.00045 0.00000 -0.03493 -0.03519 -0.22954 D10 1.91068 -0.00010 0.00000 -0.05689 -0.05707 1.85361 D11 -0.79381 0.00256 0.00000 0.04228 0.04270 -0.75111 D12 2.79724 -0.00176 0.00000 -0.06679 -0.06734 2.72990 D13 1.12173 -0.00142 0.00000 -0.00117 -0.00184 1.11989 D14 2.43980 0.00297 0.00000 0.05704 0.05762 2.49742 D15 -0.25234 -0.00135 0.00000 -0.05203 -0.05242 -0.30476 D16 -1.92784 -0.00101 0.00000 0.01359 0.01308 -1.91476 D17 0.90075 -0.00347 0.00000 -0.05791 -0.05841 0.84234 D18 3.12139 -0.00303 0.00000 -0.05596 -0.05651 3.06488 D19 -1.13165 -0.00357 0.00000 -0.06308 -0.06355 -1.19520 D20 -2.70676 0.00098 0.00000 0.05641 0.05645 -2.65031 D21 -0.48612 0.00142 0.00000 0.05836 0.05835 -0.42777 D22 1.54403 0.00088 0.00000 0.05125 0.05130 1.59533 D23 -0.81153 -0.00003 0.00000 -0.00308 -0.00268 -0.81421 D24 1.40911 0.00041 0.00000 -0.00113 -0.00078 1.40833 D25 -2.84393 -0.00013 0.00000 -0.00825 -0.00783 -2.85175 D26 -1.23913 -0.00046 0.00000 -0.03099 -0.03118 -1.27031 D27 -3.10043 -0.00512 0.00000 -0.10681 -0.10744 3.07531 D28 2.36119 -0.00515 0.00000 -0.03263 -0.03267 2.32852 D29 0.77211 0.00042 0.00000 -0.01629 -0.01625 0.75586 D30 -1.08919 -0.00424 0.00000 -0.09211 -0.09251 -1.18170 D31 -1.91076 -0.00428 0.00000 -0.01793 -0.01774 -1.92850 D32 2.97223 -0.00012 0.00000 -0.03386 -0.03403 2.93819 D33 1.11092 -0.00478 0.00000 -0.10968 -0.11029 1.00063 D34 0.28935 -0.00481 0.00000 -0.03549 -0.03552 0.25383 D35 -0.13476 0.00203 0.00000 0.03963 0.03946 -0.09529 D36 1.93075 0.00261 0.00000 0.04914 0.04910 1.97985 D37 -2.32458 0.00242 0.00000 0.04784 0.04773 -2.27684 D38 -2.37739 0.00136 0.00000 0.03631 0.03624 -2.34115 D39 -0.31188 0.00194 0.00000 0.04582 0.04588 -0.26600 D40 1.71598 0.00175 0.00000 0.04451 0.04451 1.76049 D41 1.84549 0.00188 0.00000 0.04460 0.04447 1.88996 D42 -2.37218 0.00247 0.00000 0.05411 0.05411 -2.31808 D43 -0.34433 0.00228 0.00000 0.05281 0.05274 -0.29159 D44 -0.70007 0.00038 0.00000 -0.00296 -0.00316 -0.70323 D45 -2.84204 -0.00165 0.00000 -0.01038 -0.01039 -2.85244 D46 1.36985 -0.00050 0.00000 0.01177 0.01208 1.38192 D47 -2.76020 -0.00042 0.00000 -0.01204 -0.01233 -2.77252 D48 1.38102 -0.00245 0.00000 -0.01947 -0.01956 1.36145 D49 -0.69028 -0.00130 0.00000 0.00268 0.00291 -0.68737 D50 1.48486 0.00010 0.00000 -0.00972 -0.00994 1.47492 D51 -0.65711 -0.00193 0.00000 -0.01714 -0.01718 -0.67429 D52 -2.72841 -0.00078 0.00000 0.00501 0.00529 -2.72312 D53 0.71026 -0.00116 0.00000 -0.02237 -0.02325 0.68701 D54 -1.73695 0.00318 0.00000 0.05815 0.05720 -1.67975 D55 2.63516 0.00315 0.00000 0.03342 0.03279 2.66794 D56 -1.38764 -0.00168 0.00000 -0.03905 -0.03960 -1.42724 D57 2.44833 0.00267 0.00000 0.04148 0.04085 2.48918 D58 0.53726 0.00264 0.00000 0.01675 0.01643 0.55369 D59 2.81423 -0.00138 0.00000 -0.02568 -0.02598 2.78824 D60 0.36702 0.00296 0.00000 0.05485 0.05447 0.42148 D61 -1.54406 0.00294 0.00000 0.03012 0.03005 -1.51401 D62 0.30532 0.00260 0.00000 0.02698 0.02684 0.33216 D63 2.85625 -0.00088 0.00000 -0.04254 -0.04266 2.81359 D64 -1.63503 0.00071 0.00000 -0.01128 -0.01168 -1.64671 D65 1.40580 0.00098 0.00000 -0.03046 -0.03141 1.37439 D66 -2.32645 -0.00250 0.00000 -0.09997 -0.10091 -2.42736 D67 -0.53455 -0.00091 0.00000 -0.06872 -0.06993 -0.60447 D68 -2.94002 0.00216 0.00000 0.03514 0.03500 -2.90502 D69 -0.38909 -0.00132 0.00000 -0.03438 -0.03449 -0.42358 D70 1.40282 0.00027 0.00000 -0.00312 -0.00351 1.39931 D71 2.88156 0.00601 0.00000 0.05548 0.05604 2.93761 D72 -0.35177 0.00471 0.00000 0.05947 0.05977 -0.29199 D73 0.20818 0.00154 0.00000 0.05602 0.05646 0.26464 D74 -3.02515 0.00025 0.00000 0.06001 0.06018 -2.96496 D75 2.12486 0.00681 0.00000 0.12726 0.12729 2.25215 D76 -1.10846 0.00551 0.00000 0.13125 0.13102 -0.97745 D77 2.98878 -0.00151 0.00000 -0.04096 -0.03959 2.94919 D78 -0.20124 -0.00160 0.00000 -0.04104 -0.03994 -0.24118 D79 0.45387 0.00056 0.00000 0.01337 0.01303 0.46690 D80 -2.73615 0.00047 0.00000 0.01329 0.01268 -2.72347 D81 -1.35607 -0.00264 0.00000 -0.02639 -0.02635 -1.38242 D82 1.73710 -0.00273 0.00000 -0.02646 -0.02671 1.71039 D83 -0.32369 -0.00067 0.00000 0.01659 0.01666 -0.30704 D84 2.85634 -0.00062 0.00000 0.01796 0.01825 2.87459 D85 0.06693 -0.00034 0.00000 -0.04310 -0.04302 0.02391 D86 -3.00286 0.00060 0.00000 -0.04736 -0.04704 -3.04991 Item Value Threshold Converged? Maximum Force 0.030437 0.000450 NO RMS Force 0.003800 0.000300 NO Maximum Displacement 0.171056 0.001800 NO RMS Displacement 0.039377 0.001200 NO Predicted change in Energy=-6.909038D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.925950 0.455338 -1.159623 2 6 0 2.219662 -0.863495 -0.977845 3 6 0 1.956709 -1.409823 0.306291 4 6 0 2.347546 -0.573375 1.450053 5 6 0 1.863380 0.867212 1.307399 6 6 0 1.202645 1.125674 -0.056022 7 1 0 1.798681 -2.492398 0.401645 8 1 0 2.545889 -1.516334 -1.801563 9 1 0 2.109428 0.999083 -2.095305 10 1 0 2.054540 -1.001822 2.441445 11 1 0 3.480367 -0.576809 1.405339 12 1 0 1.094985 1.049679 2.110617 13 1 0 2.697130 1.587626 1.495663 14 1 0 1.133809 2.230593 -0.250548 15 6 0 -0.536625 -0.930669 -0.148043 16 6 0 -0.251349 0.544813 0.045011 17 6 0 -1.438068 1.236764 -0.616733 18 8 0 -2.509283 0.367545 -0.562914 19 1 0 -0.265688 -1.453020 0.791837 20 1 0 -0.505941 0.707081 1.161298 21 6 0 -1.998394 -0.948712 -0.301605 22 8 0 -2.855308 -1.821372 -0.333582 23 8 0 -1.608802 2.344893 -1.102926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363316 0.000000 3 C 2.372482 1.420078 0.000000 4 C 2.836618 2.448512 1.469896 0.000000 5 C 2.501950 2.888706 2.489140 1.526452 0.000000 6 C 1.480019 2.416790 2.669949 2.542799 1.536974 7 H 3.338098 2.175670 1.098195 2.254565 3.480166 8 H 2.164232 1.100515 2.191238 3.391389 3.976525 9 H 1.097644 2.174871 3.404968 3.885728 3.414135 10 H 3.886842 3.426068 2.175988 1.119052 2.194514 11 H 3.171840 2.711297 2.055080 1.133709 2.170123 12 H 3.426108 3.803121 3.169750 2.153963 1.126448 13 H 2.987865 3.514855 3.308705 2.189569 1.117845 14 H 2.146028 3.358782 3.773574 3.496775 2.195058 15 C 3.001430 2.879271 2.579288 3.316628 3.333274 16 C 2.489936 3.022493 2.960472 3.158916 2.483877 17 C 3.495994 4.233259 4.402376 4.677509 3.839064 18 O 4.476054 4.904136 4.884633 5.340989 4.782042 19 H 3.500472 3.107455 2.275230 2.834787 3.190958 20 H 3.371074 3.804149 3.358120 3.140913 2.379216 21 C 4.255352 4.272769 4.028027 4.700679 4.560677 22 O 5.359681 5.204606 4.871788 5.639906 5.673387 23 O 4.008504 4.996652 5.366252 5.539556 4.477640 6 7 8 9 10 6 C 0.000000 7 H 3.695288 0.000000 8 H 3.439683 2.522924 0.000000 9 H 2.235387 4.303691 2.569844 0.000000 10 H 3.389588 2.539304 4.302239 4.958703 0.000000 11 H 3.197192 2.739517 3.469896 4.076446 1.813046 12 H 2.170643 3.995257 4.898438 4.326827 2.288854 13 H 2.203318 4.318643 4.530909 3.686031 2.830665 14 H 1.124022 4.813943 4.294074 2.423134 4.306168 15 C 2.694824 2.862658 3.546692 3.810166 3.663967 16 C 1.568983 3.681639 3.934807 3.218785 3.667712 17 C 2.701871 5.041853 4.985507 3.850636 5.153838 18 O 3.822318 5.260057 5.535162 4.907092 5.632924 19 H 3.086184 2.343965 3.825532 4.470970 2.882403 20 H 2.139241 4.015597 4.799561 4.186990 3.333945 21 C 3.822308 4.158762 4.818981 4.887275 4.894224 22 O 5.022858 4.759248 5.605439 5.975553 5.699039 23 O 3.238324 6.105248 5.714772 4.076917 6.097799 11 12 13 14 15 11 H 0.000000 12 H 2.972024 0.000000 13 H 2.303561 1.798450 0.000000 14 H 4.016192 2.640297 2.430357 0.000000 15 C 4.321394 3.418403 4.415966 3.576931 0.000000 16 C 4.127256 2.516791 3.447518 2.201788 1.515157 17 C 5.618615 3.726903 4.656736 2.781428 2.393750 18 O 6.375087 4.539144 5.730015 4.103735 2.397677 19 H 3.895775 3.139127 4.303392 4.076048 1.108888 20 H 4.195066 1.892497 3.338685 2.646352 2.097032 21 C 5.750548 4.402429 5.631263 4.463326 1.469923 22 O 6.686820 5.460939 6.767345 5.686683 2.490796 23 O 6.381801 4.394873 5.085977 2.874287 3.576405 16 17 18 19 20 16 C 0.000000 17 C 1.524796 0.000000 18 O 2.345050 1.380558 0.000000 19 H 2.132908 3.254764 3.191164 0.000000 20 H 1.156394 2.076252 2.664878 2.204600 0.000000 21 C 2.324419 2.278064 1.435904 2.110027 2.666300 22 O 3.538752 3.382445 2.227932 2.847522 3.761285 23 O 2.529965 1.222082 2.238836 4.451767 3.004238 21 22 23 21 C 0.000000 22 O 1.223462 0.000000 23 O 3.411998 4.416269 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.594299 -0.755118 -1.298395 2 6 0 -1.992627 0.542869 -1.421666 3 6 0 -2.037379 1.317526 -0.232328 4 6 0 -2.613649 0.651162 0.944305 5 6 0 -2.030944 -0.742305 1.165124 6 6 0 -1.084043 -1.162611 0.029778 7 1 0 -1.963480 2.410725 -0.306406 8 1 0 -2.173465 1.016387 -2.398503 9 1 0 -1.545664 -1.461821 -2.136864 10 1 0 -2.560741 1.264044 1.879106 11 1 0 -3.709921 0.542861 0.676436 12 1 0 -1.440424 -0.716801 2.124040 13 1 0 -2.844267 -1.494840 1.312682 14 1 0 -0.914375 -2.273412 0.057303 15 6 0 0.518380 1.000756 -0.089229 16 6 0 0.281286 -0.441773 0.309017 17 6 0 1.617525 -1.122235 0.032540 18 8 0 2.603229 -0.161403 0.138033 19 1 0 0.026586 1.645352 0.667254 20 1 0 0.303197 -0.391501 1.464110 21 6 0 1.976319 1.127337 0.048854 22 8 0 2.770801 2.057525 0.028677 23 8 0 1.948362 -2.275452 -0.200103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3502566 0.6423390 0.5233293 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4994171031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002031 0.003131 -0.001170 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.217656844475E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001373049 0.003181349 0.002096630 2 6 -0.003784193 -0.004825350 -0.000686234 3 6 0.000308968 -0.008715217 -0.027047757 4 6 -0.002568963 0.006338061 0.001526376 5 6 -0.004836428 -0.002932465 -0.000369160 6 6 -0.019914258 -0.004373794 -0.004785381 7 1 -0.001980880 -0.000854296 0.004193822 8 1 -0.000508485 -0.000235216 0.000023389 9 1 -0.001200499 -0.000497397 -0.000524763 10 1 -0.002475802 -0.000357997 -0.000978269 11 1 0.000100812 -0.000455932 0.003963800 12 1 0.002907963 0.002542093 0.001017141 13 1 0.001284978 -0.000861785 -0.003500203 14 1 -0.001996911 -0.000686688 0.002115560 15 6 0.001844393 0.033870533 0.057318514 16 6 0.010130562 0.008473184 0.011020252 17 6 0.016085825 -0.001504579 -0.000218492 18 8 0.000727335 -0.009738104 -0.003950476 19 1 0.001692281 -0.012493735 -0.008074884 20 1 0.001010677 0.004501280 -0.005532750 21 6 0.005103014 -0.012832497 -0.033768099 22 8 -0.000612134 0.001970562 0.004475413 23 8 0.000054794 0.000487989 0.001685570 ------------------------------------------------------------------- Cartesian Forces: Max 0.057318514 RMS 0.010906381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024232487 RMS 0.003127382 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04508 -0.00715 -0.00212 0.00425 0.00644 Eigenvalues --- 0.00739 0.01036 0.01277 0.01412 0.01693 Eigenvalues --- 0.01781 0.02259 0.02582 0.02888 0.03000 Eigenvalues --- 0.03139 0.03415 0.03608 0.03756 0.03932 Eigenvalues --- 0.04561 0.04724 0.05048 0.05265 0.05495 Eigenvalues --- 0.05811 0.06020 0.06250 0.06407 0.07458 Eigenvalues --- 0.07991 0.08730 0.09238 0.09516 0.10008 Eigenvalues --- 0.10971 0.11281 0.13167 0.13957 0.16094 Eigenvalues --- 0.16981 0.17175 0.17958 0.20179 0.21988 Eigenvalues --- 0.22162 0.23685 0.28638 0.31725 0.37510 Eigenvalues --- 0.38980 0.39605 0.39666 0.39861 0.40349 Eigenvalues --- 0.40661 0.40771 0.43487 0.44065 0.50754 Eigenvalues --- 0.61048 0.90776 0.92208 Eigenvectors required to have negative eigenvalues: R8 D71 D72 R16 D34 1 0.72695 -0.24001 -0.21719 0.19582 0.18730 D31 D28 A33 A31 D57 1 0.17665 0.16795 0.14402 -0.13816 -0.11089 RFO step: Lambda0=5.322276512D-03 Lambda=-2.58784782D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.05371075 RMS(Int)= 0.00227390 Iteration 2 RMS(Cart)= 0.00210203 RMS(Int)= 0.00077687 Iteration 3 RMS(Cart)= 0.00000659 RMS(Int)= 0.00077686 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57629 0.00287 0.00000 0.01423 0.01517 2.59146 R2 2.79683 -0.00143 0.00000 -0.00321 -0.00333 2.79350 R3 2.07425 0.00000 0.00000 0.00065 0.00065 2.07490 R4 2.68356 -0.00171 0.00000 -0.03047 -0.02936 2.65419 R5 2.07967 -0.00003 0.00000 0.00202 0.00202 2.08169 R6 2.77770 0.00480 0.00000 0.03428 0.03367 2.81137 R7 2.07529 0.00149 0.00000 0.00128 0.00128 2.07657 R8 4.87415 -0.01422 0.00000 0.16152 0.16078 5.03493 R9 2.88458 0.00036 0.00000 0.00295 0.00232 2.88689 R10 2.11470 -0.00008 0.00000 0.00035 0.00035 2.11505 R11 2.14240 -0.00005 0.00000 0.00030 0.00030 2.14270 R12 2.90446 -0.00174 0.00000 0.00387 0.00402 2.90848 R13 2.12868 -0.00085 0.00000 -0.00104 -0.00104 2.12764 R14 2.11242 -0.00019 0.00000 0.00154 0.00154 2.11396 R15 2.12409 -0.00092 0.00000 0.00263 0.00263 2.12672 R16 2.96495 -0.02423 0.00000 -0.08517 -0.08489 2.88006 R17 2.86323 0.00117 0.00000 -0.00592 -0.00424 2.85899 R18 2.09550 -0.00055 0.00000 -0.01543 -0.01543 2.08007 R19 2.77775 -0.00439 0.00000 -0.01599 -0.01623 2.76153 R20 2.88145 -0.01318 0.00000 -0.10397 -0.10360 2.77785 R21 2.18527 -0.00493 0.00000 -0.00668 -0.00668 2.17859 R22 2.60888 0.00504 0.00000 0.07784 0.07733 2.68621 R23 2.30940 -0.00024 0.00000 0.00150 0.00150 2.31090 R24 2.71347 -0.00539 0.00000 -0.05797 -0.05902 2.65445 R25 2.31201 -0.00109 0.00000 0.00594 0.00594 2.31794 A1 2.03087 0.00097 0.00000 0.00450 0.00402 2.03488 A2 2.16140 -0.00058 0.00000 -0.00672 -0.00648 2.15491 A3 2.08629 -0.00043 0.00000 0.00045 0.00056 2.08685 A4 2.04075 -0.00053 0.00000 0.01609 0.01671 2.05745 A5 2.13876 0.00044 0.00000 -0.01701 -0.01744 2.12132 A6 2.09844 0.00004 0.00000 -0.00109 -0.00146 2.09698 A7 2.02136 0.00146 0.00000 0.01654 0.01456 2.03592 A8 2.07648 -0.00028 0.00000 0.02672 0.02531 2.10179 A9 1.51902 -0.00210 0.00000 -0.04888 -0.04898 1.47004 A10 2.13135 0.00001 0.00000 -0.01049 -0.01211 2.11924 A11 1.86334 -0.00342 0.00000 -0.03678 -0.03616 1.82718 A12 1.63015 0.00195 0.00000 -0.00510 -0.00499 1.62516 A13 1.96058 -0.00083 0.00000 0.00458 0.00413 1.96470 A14 1.98435 0.00054 0.00000 -0.01080 -0.01082 1.97353 A15 1.80624 0.00040 0.00000 0.00346 0.00373 1.80997 A16 1.94022 0.00026 0.00000 0.00343 0.00380 1.94401 A17 1.89242 0.00015 0.00000 0.00173 0.00160 1.89402 A18 1.87068 -0.00052 0.00000 -0.00222 -0.00229 1.86839 A19 1.95839 0.00133 0.00000 0.01078 0.01110 1.96949 A20 1.87821 0.00046 0.00000 0.00695 0.00669 1.88490 A21 1.93468 -0.00076 0.00000 -0.00980 -0.00975 1.92493 A22 1.88815 -0.00064 0.00000 -0.00114 -0.00116 1.88699 A23 1.94085 -0.00052 0.00000 -0.00978 -0.01005 1.93080 A24 1.85907 0.00010 0.00000 0.00346 0.00352 1.86259 A25 1.95542 0.00096 0.00000 -0.00327 -0.00395 1.95147 A26 1.92422 0.00046 0.00000 0.00765 0.00810 1.93231 A27 1.91053 -0.00023 0.00000 0.00705 0.00780 1.91832 A28 1.92320 0.00038 0.00000 -0.00817 -0.00835 1.91485 A29 1.85356 -0.00166 0.00000 0.00847 0.00841 1.86197 A30 1.89475 -0.00001 0.00000 -0.01205 -0.01236 1.88239 A31 1.54725 0.00100 0.00000 -0.02177 -0.02139 1.52586 A32 1.07810 -0.00116 0.00000 -0.04338 -0.04015 1.03795 A33 2.92875 -0.00202 0.00000 0.03922 0.03885 2.96760 A34 1.88045 0.00405 0.00000 0.06381 0.06101 1.94146 A35 1.78493 0.00120 0.00000 -0.01297 -0.01309 1.77184 A36 1.90259 -0.00046 0.00000 0.06081 0.06006 1.96265 A37 2.12563 0.00172 0.00000 0.01427 0.01167 2.13730 A38 2.12386 -0.00383 0.00000 -0.09204 -0.09124 2.03262 A39 1.78671 -0.00026 0.00000 0.02599 0.02624 1.81295 A40 1.81325 0.00038 0.00000 0.02112 0.01974 1.83299 A41 1.79076 0.00206 0.00000 0.01678 0.01646 1.80722 A42 1.75576 0.00092 0.00000 0.04153 0.04167 1.79744 A43 1.87680 -0.00089 0.00000 -0.01477 -0.01451 1.86229 A44 2.33626 -0.00019 0.00000 0.02138 0.02124 2.35750 A45 2.06919 0.00108 0.00000 -0.00649 -0.00666 2.06253 A46 1.88407 0.00123 0.00000 -0.00230 -0.00329 1.88078 A47 1.94076 -0.00243 0.00000 0.00018 -0.00023 1.94053 A48 2.35746 0.00263 0.00000 -0.00307 -0.00289 2.35457 A49 1.98218 -0.00026 0.00000 0.00284 0.00300 1.98519 D1 -0.13516 0.00002 0.00000 -0.00592 -0.00602 -0.14119 D2 2.89682 -0.00049 0.00000 -0.02693 -0.02692 2.86990 D3 3.11048 0.00052 0.00000 0.01381 0.01338 3.12386 D4 -0.14072 0.00001 0.00000 -0.00720 -0.00752 -0.14825 D5 0.86273 -0.00119 0.00000 -0.01029 -0.01065 0.85208 D6 3.01136 0.00030 0.00000 -0.01757 -0.01835 2.99302 D7 -1.18866 0.00043 0.00000 -0.02331 -0.02369 -1.21235 D8 -2.37818 -0.00168 0.00000 -0.02958 -0.02971 -2.40789 D9 -0.22954 -0.00018 0.00000 -0.03687 -0.03741 -0.26695 D10 1.85361 -0.00006 0.00000 -0.04261 -0.04275 1.81086 D11 -0.75111 0.00247 0.00000 0.04578 0.04623 -0.70489 D12 2.72990 -0.00116 0.00000 -0.05124 -0.05259 2.67731 D13 1.11989 -0.00224 0.00000 -0.01762 -0.01735 1.10254 D14 2.49742 0.00294 0.00000 0.06737 0.06790 2.56532 D15 -0.30476 -0.00069 0.00000 -0.02965 -0.03091 -0.33567 D16 -1.91476 -0.00177 0.00000 0.00397 0.00433 -1.91043 D17 0.84234 -0.00309 0.00000 -0.07220 -0.07245 0.76989 D18 3.06488 -0.00298 0.00000 -0.07269 -0.07285 2.99203 D19 -1.19520 -0.00310 0.00000 -0.07843 -0.07852 -1.27372 D20 -2.65031 0.00062 0.00000 0.03626 0.03543 -2.61488 D21 -0.42777 0.00072 0.00000 0.03577 0.03503 -0.39274 D22 1.59533 0.00060 0.00000 0.03003 0.02937 1.62470 D23 -0.81421 0.00060 0.00000 -0.00224 -0.00191 -0.81612 D24 1.40833 0.00071 0.00000 -0.00273 -0.00231 1.40602 D25 -2.85175 0.00059 0.00000 -0.00847 -0.00797 -2.85972 D26 -1.27031 -0.00040 0.00000 -0.03112 -0.03153 -1.30184 D27 3.07531 -0.00478 0.00000 -0.12779 -0.12870 2.94661 D28 2.32852 -0.00443 0.00000 -0.03482 -0.03516 2.29336 D29 0.75586 0.00018 0.00000 -0.03223 -0.03181 0.72406 D30 -1.18170 -0.00421 0.00000 -0.12891 -0.12898 -1.31068 D31 -1.92850 -0.00385 0.00000 -0.03593 -0.03544 -1.96393 D32 2.93819 0.00002 0.00000 -0.05611 -0.05613 2.88207 D33 1.00063 -0.00436 0.00000 -0.15278 -0.15330 0.84733 D34 0.25383 -0.00401 0.00000 -0.05981 -0.05976 0.19408 D35 -0.09529 0.00176 0.00000 0.05440 0.05411 -0.04119 D36 1.97985 0.00205 0.00000 0.06379 0.06371 2.04356 D37 -2.27684 0.00203 0.00000 0.06667 0.06650 -2.21035 D38 -2.34115 0.00149 0.00000 0.06244 0.06224 -2.27890 D39 -0.26600 0.00178 0.00000 0.07183 0.07185 -0.19415 D40 1.76049 0.00176 0.00000 0.07471 0.07463 1.83512 D41 1.88996 0.00189 0.00000 0.06211 0.06186 1.95182 D42 -2.31808 0.00218 0.00000 0.07150 0.07146 -2.24661 D43 -0.29159 0.00216 0.00000 0.07438 0.07425 -0.21734 D44 -0.70323 0.00065 0.00000 -0.01371 -0.01400 -0.71723 D45 -2.85244 -0.00089 0.00000 -0.01536 -0.01565 -2.86808 D46 1.38192 -0.00014 0.00000 -0.00163 -0.00142 1.38051 D47 -2.77252 -0.00030 0.00000 -0.02797 -0.02825 -2.80077 D48 1.36145 -0.00184 0.00000 -0.02962 -0.02989 1.33156 D49 -0.68737 -0.00109 0.00000 -0.01589 -0.01566 -0.70304 D50 1.47492 0.00025 0.00000 -0.02597 -0.02621 1.44871 D51 -0.67429 -0.00129 0.00000 -0.02762 -0.02786 -0.70215 D52 -2.72312 -0.00054 0.00000 -0.01390 -0.01363 -2.73674 D53 0.68701 -0.00161 0.00000 -0.05635 -0.05698 0.63003 D54 -1.67975 0.00087 0.00000 0.02108 0.01856 -1.66118 D55 2.66794 0.00170 0.00000 -0.00754 -0.00813 2.65981 D56 -1.42724 -0.00166 0.00000 -0.06132 -0.06165 -1.48889 D57 2.48918 0.00083 0.00000 0.01611 0.01389 2.50308 D58 0.55369 0.00166 0.00000 -0.01251 -0.01280 0.54089 D59 2.78824 -0.00120 0.00000 -0.05014 -0.05003 2.73821 D60 0.42148 0.00128 0.00000 0.02729 0.02551 0.44699 D61 -1.51401 0.00212 0.00000 -0.00133 -0.00119 -1.51520 D62 0.33216 0.00207 0.00000 0.04932 0.04961 0.38177 D63 2.81359 -0.00181 0.00000 -0.06024 -0.06089 2.75270 D64 -1.64671 -0.00007 0.00000 -0.00428 -0.00412 -1.65083 D65 1.37439 0.00034 0.00000 -0.01920 -0.01987 1.35452 D66 -2.42736 -0.00354 0.00000 -0.12876 -0.13037 -2.55773 D67 -0.60447 -0.00180 0.00000 -0.07279 -0.07360 -0.67807 D68 -2.90502 0.00193 0.00000 0.06771 0.06770 -2.83732 D69 -0.42358 -0.00195 0.00000 -0.04185 -0.04281 -0.46639 D70 1.39931 -0.00021 0.00000 0.01411 0.01396 1.41327 D71 2.93761 0.00456 0.00000 0.05783 0.05901 2.99662 D72 -0.29199 0.00347 0.00000 0.05712 0.05742 -0.23457 D73 0.26464 0.00056 0.00000 0.05234 0.05353 0.31817 D74 -2.96496 -0.00053 0.00000 0.05163 0.05194 -2.91302 D75 2.25215 0.00552 0.00000 0.14188 0.14227 2.39443 D76 -0.97745 0.00443 0.00000 0.14117 0.14069 -0.83676 D77 2.94919 -0.00104 0.00000 -0.05921 -0.05661 2.89258 D78 -0.24118 -0.00101 0.00000 -0.05681 -0.05528 -0.29646 D79 0.46690 0.00017 0.00000 -0.00073 0.00034 0.46724 D80 -2.72347 0.00020 0.00000 0.00167 0.00168 -2.72179 D81 -1.38242 -0.00240 0.00000 -0.03708 -0.03713 -1.41955 D82 1.71039 -0.00237 0.00000 -0.03469 -0.03580 1.67459 D83 -0.30704 -0.00046 0.00000 0.03525 0.03489 -0.27215 D84 2.87459 -0.00046 0.00000 0.03232 0.03285 2.90745 D85 0.02391 -0.00094 0.00000 -0.06288 -0.06336 -0.03945 D86 -3.04991 -0.00029 0.00000 -0.06204 -0.06185 -3.11176 Item Value Threshold Converged? Maximum Force 0.024232 0.000450 NO RMS Force 0.003127 0.000300 NO Maximum Displacement 0.275107 0.001800 NO RMS Displacement 0.054096 0.001200 NO Predicted change in Energy=-1.242285D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859200 0.440668 -1.159758 2 6 0 2.209082 -0.871374 -0.968162 3 6 0 2.022451 -1.420924 0.310859 4 6 0 2.366181 -0.550855 1.467627 5 6 0 1.850338 0.877377 1.300721 6 6 0 1.145114 1.104119 -0.048382 7 1 0 1.860645 -2.500780 0.434341 8 1 0 2.508829 -1.516582 -1.809201 9 1 0 1.981020 0.966384 -2.115981 10 1 0 2.054451 -0.985026 2.450993 11 1 0 3.499778 -0.527677 1.458808 12 1 0 1.106837 1.076943 2.122321 13 1 0 2.684925 1.609681 1.437105 14 1 0 1.043793 2.207941 -0.242970 15 6 0 -0.556767 -0.940190 -0.153247 16 6 0 -0.257222 0.523038 0.087872 17 6 0 -1.336835 1.250500 -0.594810 18 8 0 -2.460934 0.380908 -0.623373 19 1 0 -0.248501 -1.556943 0.704763 20 1 0 -0.510349 0.670315 1.202914 21 6 0 -2.007097 -0.915787 -0.330593 22 8 0 -2.890452 -1.766341 -0.358883 23 8 0 -1.463221 2.373079 -1.063075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371343 0.000000 3 C 2.378002 1.404539 0.000000 4 C 2.853647 2.461804 1.487711 0.000000 5 C 2.498950 2.886981 2.508314 1.527678 0.000000 6 C 1.478256 2.424994 2.697150 2.555040 1.539102 7 H 3.345635 2.177932 1.098872 2.263947 3.487502 8 H 2.162088 1.101585 2.177239 3.419149 3.979481 9 H 1.097988 2.178727 3.404483 3.910577 3.420358 10 H 3.886933 3.424536 2.184309 1.119236 2.198484 11 H 3.238222 2.770236 2.073204 1.133868 2.172515 12 H 3.426797 3.816015 3.218553 2.159699 1.125898 13 H 2.965149 3.488176 3.300283 2.184135 1.118662 14 H 2.151428 3.371347 3.799100 3.505112 2.191779 15 C 2.959177 2.884223 2.664370 3.364884 3.348393 16 C 2.458171 3.023615 3.004267 3.152651 2.457309 17 C 3.345091 4.149129 4.386519 4.605525 3.726974 18 O 4.353715 4.847281 4.921395 5.342425 4.747177 19 H 3.450984 3.050966 2.308871 2.903573 3.268977 20 H 3.354060 3.806006 3.403545 3.136200 2.371768 21 C 4.180399 4.264345 4.111433 4.742608 4.555923 22 O 5.298252 5.213198 4.970360 5.696115 5.676145 23 O 3.844742 4.901152 5.332173 5.442258 4.336396 6 7 8 9 10 6 C 0.000000 7 H 3.706792 0.000000 8 H 3.439226 2.534220 0.000000 9 H 2.234429 4.305794 2.556915 0.000000 10 H 3.382055 2.530209 4.317206 4.966955 0.000000 11 H 3.237101 2.762142 3.555250 4.161485 1.811786 12 H 2.171211 4.027109 4.914145 4.328929 2.292970 13 H 2.198473 4.310553 4.510326 3.678822 2.856216 14 H 1.125413 4.826806 4.297847 2.434754 4.298128 15 C 2.662066 2.936764 3.531613 3.731985 3.688162 16 C 1.524062 3.707948 3.925554 3.172262 3.633514 17 C 2.545600 5.035388 4.890871 3.660989 5.076939 18 O 3.722529 5.300843 5.450248 4.722458 5.630826 19 H 3.096876 2.326468 3.731556 4.392554 2.946183 20 H 2.120020 4.033381 4.792785 4.160485 3.297886 21 C 3.754477 4.249324 4.789658 4.757652 4.923229 22 O 4.962029 4.872527 5.596252 5.855460 5.740898 23 O 3.072991 6.086448 5.609220 3.866548 5.999963 11 12 13 14 15 11 H 0.000000 12 H 2.956555 0.000000 13 H 2.287522 1.801025 0.000000 14 H 4.051113 2.622543 2.423609 0.000000 15 C 4.384570 3.466211 4.420366 3.532786 0.000000 16 C 4.135035 2.511265 3.414301 2.154297 1.512912 17 C 5.547260 3.658478 4.520204 2.589957 2.366982 18 O 6.378957 4.555469 5.677615 3.970626 2.364777 19 H 3.959491 3.283866 4.378221 4.091769 1.100724 20 H 4.193064 1.904192 3.338716 2.621113 2.105957 21 C 5.803297 4.436705 5.614073 4.367298 1.461336 22 O 6.758204 5.497178 6.760763 5.593446 2.484128 23 O 6.277391 4.293241 4.903141 2.642909 3.553477 16 17 18 19 20 16 C 0.000000 17 C 1.469973 0.000000 18 O 2.320004 1.421479 0.000000 19 H 2.169550 3.279496 3.227084 0.000000 20 H 1.152858 2.061918 2.687725 2.297259 0.000000 21 C 2.303779 2.282950 1.404674 2.139089 2.666012 22 O 3.517776 3.401575 2.205702 2.855712 3.747185 23 O 2.490335 1.222878 2.271016 4.477261 2.990331 21 22 23 21 C 0.000000 22 O 1.226604 0.000000 23 O 3.413059 4.434825 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506379 -0.708800 -1.311029 2 6 0 -1.961116 0.580366 -1.419870 3 6 0 -2.090613 1.332949 -0.241065 4 6 0 -2.632082 0.622073 0.948367 5 6 0 -2.014767 -0.762797 1.135065 6 6 0 -1.018871 -1.128320 0.019978 7 1 0 -2.019281 2.429120 -0.270038 8 1 0 -2.103493 1.060313 -2.401129 9 1 0 -1.386028 -1.382907 -2.169326 10 1 0 -2.568417 1.227256 1.887722 11 1 0 -3.732995 0.496202 0.707939 12 1 0 -1.460300 -0.767274 2.114959 13 1 0 -2.817544 -1.537652 1.216017 14 1 0 -0.816975 -2.235307 0.039208 15 6 0 0.549889 1.020480 -0.070835 16 6 0 0.285231 -0.409804 0.345274 17 6 0 1.526684 -1.132982 0.034419 18 8 0 2.580224 -0.180593 0.094497 19 1 0 0.027243 1.730629 0.588044 20 1 0 0.294701 -0.362090 1.497105 21 6 0 2.002831 1.099564 0.064108 22 8 0 2.822869 2.011657 0.077567 23 8 0 1.814188 -2.297897 -0.201686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3593454 0.6516504 0.5306181 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.0002287451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.006751 0.002849 0.004806 Ang= -1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.178013854784E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002323115 0.000666548 0.002035668 2 6 -0.003153773 -0.000951346 -0.006180917 3 6 0.001118035 0.002059167 -0.006113169 4 6 -0.004185188 -0.001157980 -0.009636906 5 6 -0.000117907 -0.003767863 -0.000156714 6 6 0.009292477 0.000361742 -0.000140840 7 1 0.000809590 -0.000281391 0.003162514 8 1 -0.000254755 -0.000191894 -0.000330722 9 1 -0.000711017 -0.000538912 -0.000251951 10 1 -0.002546106 -0.000125962 -0.001598229 11 1 -0.001173548 -0.000520355 0.003200637 12 1 0.002984555 0.002027416 0.000981136 13 1 0.000772644 -0.000703109 -0.002842611 14 1 0.000882486 0.001043256 0.001000600 15 6 0.001102734 0.026502496 0.054466922 16 6 0.020587738 -0.013188330 0.021036870 17 6 -0.039400226 -0.000400439 -0.015381098 18 8 0.009527407 0.029370869 -0.008276169 19 1 0.001614593 -0.009557634 -0.007873108 20 1 -0.000340345 0.002514580 -0.002189239 21 6 0.004890504 -0.026087391 -0.031319028 22 8 -0.001374960 -0.002015575 0.004291170 23 8 -0.002648052 -0.005057895 0.002115184 ------------------------------------------------------------------- Cartesian Forces: Max 0.054466922 RMS 0.011922884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031704476 RMS 0.003908698 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05039 -0.01599 -0.00287 0.00424 0.00628 Eigenvalues --- 0.00795 0.01045 0.01255 0.01399 0.01677 Eigenvalues --- 0.01808 0.02257 0.02546 0.02880 0.03014 Eigenvalues --- 0.03159 0.03357 0.03615 0.03732 0.03926 Eigenvalues --- 0.04521 0.04934 0.05051 0.05209 0.05477 Eigenvalues --- 0.05859 0.06124 0.06386 0.06695 0.07571 Eigenvalues --- 0.08007 0.08696 0.09269 0.09455 0.10196 Eigenvalues --- 0.10958 0.11771 0.13850 0.13987 0.16481 Eigenvalues --- 0.16849 0.17657 0.19043 0.20169 0.22031 Eigenvalues --- 0.22705 0.26414 0.29004 0.31920 0.37617 Eigenvalues --- 0.38969 0.39606 0.39666 0.39876 0.40353 Eigenvalues --- 0.40666 0.40776 0.43490 0.44069 0.50749 Eigenvalues --- 0.60717 0.90838 0.92207 Eigenvectors required to have negative eigenvalues: R8 R16 D71 D72 D27 1 0.73370 0.21704 -0.19505 -0.16805 -0.15438 D33 D31 D30 D34 A31 1 -0.14237 0.14091 -0.13895 0.13749 -0.13006 RFO step: Lambda0=6.999363448D-05 Lambda=-3.41706847D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.05884843 RMS(Int)= 0.00322565 Iteration 2 RMS(Cart)= 0.00241644 RMS(Int)= 0.00095677 Iteration 3 RMS(Cart)= 0.00001838 RMS(Int)= 0.00095668 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00095668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59146 -0.00221 0.00000 0.00144 0.00039 2.59185 R2 2.79350 -0.00101 0.00000 0.00071 0.00083 2.79433 R3 2.07490 -0.00012 0.00000 0.00016 0.00016 2.07506 R4 2.65419 0.00312 0.00000 -0.01038 -0.01150 2.64269 R5 2.08169 0.00030 0.00000 0.00027 0.00027 2.08196 R6 2.81137 -0.00839 0.00000 -0.01626 -0.01515 2.79621 R7 2.07657 0.00051 0.00000 0.00450 0.00450 2.08106 R8 5.03493 -0.00494 0.00000 -0.11016 -0.10970 4.92523 R9 2.88689 -0.00233 0.00000 -0.00267 -0.00152 2.88537 R10 2.11505 -0.00065 0.00000 0.00108 0.00108 2.11613 R11 2.14270 -0.00121 0.00000 -0.00111 -0.00111 2.14159 R12 2.90848 -0.00215 0.00000 -0.01077 -0.01100 2.89748 R13 2.12764 -0.00090 0.00000 -0.00181 -0.00181 2.12583 R14 2.11396 -0.00023 0.00000 0.00133 0.00133 2.11530 R15 2.12672 0.00077 0.00000 0.00125 0.00125 2.12798 R16 2.88006 0.00906 0.00000 -0.01020 -0.01041 2.86965 R17 2.85899 0.00012 0.00000 -0.00777 -0.00931 2.84968 R18 2.08007 -0.00033 0.00000 0.00183 0.00183 2.08189 R19 2.76153 0.00486 0.00000 -0.02083 -0.02049 2.74104 R20 2.77785 0.03170 0.00000 0.13114 0.13170 2.90955 R21 2.17859 -0.00172 0.00000 -0.02124 -0.02124 2.15735 R22 2.68621 -0.01968 0.00000 -0.15767 -0.15779 2.52841 R23 2.31090 -0.00518 0.00000 0.00078 0.00078 2.31168 R24 2.65445 0.01697 0.00000 0.09158 0.09159 2.74604 R25 2.31794 0.00229 0.00000 -0.00484 -0.00484 2.31311 A1 2.03488 0.00039 0.00000 0.00708 0.00731 2.04219 A2 2.15491 -0.00044 0.00000 -0.00718 -0.00752 2.14739 A3 2.08685 0.00004 0.00000 -0.00176 -0.00187 2.08498 A4 2.05745 -0.00122 0.00000 -0.00834 -0.00885 2.04861 A5 2.12132 0.00070 0.00000 0.00051 0.00064 2.12196 A6 2.09698 0.00058 0.00000 0.00640 0.00660 2.10358 A7 2.03592 0.00057 0.00000 0.02019 0.01975 2.05567 A8 2.10179 -0.00063 0.00000 0.01972 0.01934 2.12113 A9 1.47004 0.00045 0.00000 -0.02666 -0.02608 1.44395 A10 2.11924 0.00011 0.00000 -0.03151 -0.03131 2.08794 A11 1.82718 0.00050 0.00000 -0.00515 -0.00641 1.82077 A12 1.62516 -0.00118 0.00000 0.00234 0.00306 1.62823 A13 1.96470 0.00226 0.00000 0.01559 0.01490 1.97960 A14 1.97353 -0.00110 0.00000 -0.01520 -0.01498 1.95855 A15 1.80997 -0.00016 0.00000 0.00451 0.00466 1.81463 A16 1.94401 -0.00007 0.00000 0.00156 0.00198 1.94599 A17 1.89402 -0.00128 0.00000 -0.00395 -0.00401 1.89001 A18 1.86839 0.00020 0.00000 -0.00300 -0.00310 1.86529 A19 1.96949 -0.00106 0.00000 -0.01082 -0.01294 1.95655 A20 1.88490 0.00025 0.00000 0.01639 0.01718 1.90208 A21 1.92493 0.00061 0.00000 -0.00424 -0.00388 1.92105 A22 1.88699 0.00084 0.00000 0.00503 0.00568 1.89267 A23 1.93080 -0.00021 0.00000 -0.00532 -0.00477 1.92603 A24 1.86259 -0.00038 0.00000 0.00040 0.00009 1.86268 A25 1.95147 0.00033 0.00000 -0.00592 -0.00568 1.94579 A26 1.93231 -0.00073 0.00000 -0.00049 -0.00127 1.93105 A27 1.91832 -0.00026 0.00000 0.00571 0.00552 1.92384 A28 1.91485 0.00046 0.00000 0.00171 0.00264 1.91749 A29 1.86197 -0.00130 0.00000 -0.01215 -0.01311 1.84886 A30 1.88239 0.00154 0.00000 0.01144 0.01212 1.89451 A31 1.52586 0.00112 0.00000 0.02064 0.01881 1.54467 A32 1.03795 -0.00249 0.00000 -0.03688 -0.03595 1.00200 A33 2.96760 -0.00351 0.00000 -0.04780 -0.04707 2.92053 A34 1.94146 0.00204 0.00000 0.04834 0.04733 1.98879 A35 1.77184 0.00218 0.00000 0.02211 0.02326 1.79510 A36 1.96265 -0.00047 0.00000 -0.00845 -0.01022 1.95243 A37 2.13730 -0.00263 0.00000 -0.04237 -0.04318 2.09412 A38 2.03262 0.00856 0.00000 0.02703 0.02299 2.05561 A39 1.81295 -0.00058 0.00000 0.03803 0.03878 1.85173 A40 1.83299 -0.00636 0.00000 -0.04709 -0.04638 1.78660 A41 1.80722 0.00241 0.00000 0.03221 0.03183 1.83905 A42 1.79744 -0.00147 0.00000 0.00886 0.00965 1.80709 A43 1.86229 0.00406 0.00000 0.04048 0.04047 1.90276 A44 2.35750 0.00146 0.00000 -0.04208 -0.04206 2.31544 A45 2.06253 -0.00550 0.00000 0.00168 0.00174 2.06426 A46 1.88078 0.00049 0.00000 0.00542 0.00390 1.88467 A47 1.94053 0.00005 0.00000 -0.01408 -0.01437 1.92616 A48 2.35457 -0.00129 0.00000 0.01960 0.01974 2.37431 A49 1.98519 0.00122 0.00000 -0.00483 -0.00460 1.98059 D1 -0.14119 -0.00004 0.00000 0.00066 0.00093 -0.14025 D2 2.86990 0.00063 0.00000 -0.01134 -0.01195 2.85795 D3 3.12386 0.00010 0.00000 0.01813 0.01921 -3.14012 D4 -0.14825 0.00077 0.00000 0.00612 0.00633 -0.14192 D5 0.85208 -0.00068 0.00000 0.00969 0.01034 0.86242 D6 2.99302 -0.00039 0.00000 0.00735 0.00883 3.00185 D7 -1.21235 0.00090 0.00000 0.02483 0.02663 -1.18572 D8 -2.40789 -0.00085 0.00000 -0.00750 -0.00771 -2.41560 D9 -0.26695 -0.00056 0.00000 -0.00983 -0.00921 -0.27616 D10 1.81086 0.00073 0.00000 0.00764 0.00859 1.81945 D11 -0.70489 0.00121 0.00000 0.02817 0.02811 -0.67678 D12 2.67731 0.00094 0.00000 -0.00522 -0.00648 2.67083 D13 1.10254 0.00199 0.00000 0.00964 0.00785 1.11039 D14 2.56532 0.00053 0.00000 0.04044 0.04129 2.60662 D15 -0.33567 0.00027 0.00000 0.00705 0.00671 -0.32896 D16 -1.91043 0.00132 0.00000 0.02192 0.02103 -1.88940 D17 0.76989 -0.00144 0.00000 -0.06458 -0.06484 0.70505 D18 2.99203 -0.00055 0.00000 -0.06203 -0.06224 2.92979 D19 -1.27372 -0.00093 0.00000 -0.07014 -0.07026 -1.34397 D20 -2.61488 -0.00128 0.00000 -0.02317 -0.02362 -2.63850 D21 -0.39274 -0.00039 0.00000 -0.02062 -0.02102 -0.41376 D22 1.62470 -0.00077 0.00000 -0.02873 -0.02903 1.59566 D23 -0.81612 -0.00236 0.00000 -0.03675 -0.03656 -0.85268 D24 1.40602 -0.00146 0.00000 -0.03419 -0.03397 1.37206 D25 -2.85972 -0.00185 0.00000 -0.04230 -0.04198 -2.90170 D26 -1.30184 -0.00162 0.00000 -0.07760 -0.07783 -1.37966 D27 2.94661 -0.00419 0.00000 -0.13481 -0.13593 2.81068 D28 2.29336 -0.00365 0.00000 -0.07668 -0.07693 2.21642 D29 0.72406 -0.00092 0.00000 -0.06327 -0.06348 0.66057 D30 -1.31068 -0.00348 0.00000 -0.12047 -0.12158 -1.43227 D31 -1.96393 -0.00295 0.00000 -0.06235 -0.06259 -2.02652 D32 2.88207 -0.00109 0.00000 -0.09711 -0.09707 2.78500 D33 0.84733 -0.00366 0.00000 -0.15432 -0.15517 0.69216 D34 0.19408 -0.00312 0.00000 -0.09619 -0.09617 0.09791 D35 -0.04119 0.00096 0.00000 0.07694 0.07697 0.03578 D36 2.04356 0.00153 0.00000 0.08753 0.08747 2.13104 D37 -2.21035 0.00155 0.00000 0.09508 0.09534 -2.11500 D38 -2.27890 0.00066 0.00000 0.08347 0.08342 -2.19549 D39 -0.19415 0.00123 0.00000 0.09406 0.09392 -0.10023 D40 1.83512 0.00125 0.00000 0.10161 0.10179 1.93692 D41 1.95182 0.00125 0.00000 0.08866 0.08852 2.04034 D42 -2.24661 0.00181 0.00000 0.09925 0.09903 -2.14759 D43 -0.21734 0.00183 0.00000 0.10680 0.10690 -0.11044 D44 -0.71723 -0.00047 0.00000 -0.04736 -0.04697 -0.76420 D45 -2.86808 -0.00009 0.00000 -0.04386 -0.04331 -2.91139 D46 1.38051 -0.00143 0.00000 -0.05155 -0.05172 1.32879 D47 -2.80077 -0.00070 0.00000 -0.06451 -0.06416 -2.86493 D48 1.33156 -0.00032 0.00000 -0.06101 -0.06049 1.27106 D49 -0.70304 -0.00166 0.00000 -0.06870 -0.06891 -0.77194 D50 1.44871 -0.00061 0.00000 -0.06498 -0.06493 1.38378 D51 -0.70215 -0.00023 0.00000 -0.06149 -0.06127 -0.76341 D52 -2.73674 -0.00157 0.00000 -0.06918 -0.06968 -2.80642 D53 0.63003 -0.00043 0.00000 -0.09872 -0.09675 0.53329 D54 -1.66118 0.00262 0.00000 -0.00157 0.00083 -1.66035 D55 2.65981 0.00073 0.00000 -0.04945 -0.04938 2.61043 D56 -1.48889 0.00012 0.00000 -0.08746 -0.08510 -1.57399 D57 2.50308 0.00316 0.00000 0.00969 0.01248 2.51555 D58 0.54089 0.00127 0.00000 -0.03819 -0.03774 0.50315 D59 2.73821 -0.00052 0.00000 -0.08892 -0.08740 2.65081 D60 0.44699 0.00252 0.00000 0.00822 0.01018 0.45717 D61 -1.51520 0.00063 0.00000 -0.03965 -0.04003 -1.55523 D62 0.38177 0.00090 0.00000 0.09296 0.09169 0.47345 D63 2.75270 0.00410 0.00000 0.03550 0.03566 2.78836 D64 -1.65083 0.00121 0.00000 0.04075 0.04074 -1.61008 D65 1.35452 -0.00198 0.00000 0.04660 0.04477 1.39929 D66 -2.55773 0.00122 0.00000 -0.01087 -0.01126 -2.56898 D67 -0.67807 -0.00167 0.00000 -0.00561 -0.00617 -0.68424 D68 -2.83732 -0.00036 0.00000 0.07135 0.07029 -2.76703 D69 -0.46639 0.00284 0.00000 0.01388 0.01426 -0.45212 D70 1.41327 -0.00005 0.00000 0.01914 0.01935 1.43262 D71 2.99662 0.00296 0.00000 0.02895 0.02659 3.02321 D72 -0.23457 0.00269 0.00000 0.03883 0.03870 -0.19587 D73 0.31817 0.00113 0.00000 0.03260 0.03037 0.34853 D74 -2.91302 0.00086 0.00000 0.04249 0.04248 -2.87054 D75 2.39443 0.00459 0.00000 0.09850 0.09556 2.48999 D76 -0.83676 0.00432 0.00000 0.10839 0.10767 -0.72909 D77 2.89258 -0.00256 0.00000 -0.11199 -0.11487 2.77771 D78 -0.29646 -0.00209 0.00000 -0.10909 -0.11019 -0.40665 D79 0.46724 -0.00027 0.00000 -0.02531 -0.02700 0.44025 D80 -2.72179 0.00020 0.00000 -0.02241 -0.02232 -2.74411 D81 -1.41955 -0.00026 0.00000 -0.04792 -0.04930 -1.46885 D82 1.67459 0.00021 0.00000 -0.04502 -0.04462 1.62997 D83 -0.27215 0.00040 0.00000 0.03820 0.03908 -0.23306 D84 2.90745 -0.00015 0.00000 0.03752 0.03679 2.94423 D85 -0.03945 0.00097 0.00000 -0.03734 -0.03693 -0.07638 D86 -3.11176 0.00131 0.00000 -0.04648 -0.04760 3.12383 Item Value Threshold Converged? Maximum Force 0.031704 0.000450 NO RMS Force 0.003909 0.000300 NO Maximum Displacement 0.216836 0.001800 NO RMS Displacement 0.058630 0.001200 NO Predicted change in Energy=-1.891149D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.845046 0.425025 -1.157749 2 6 0 2.182703 -0.889560 -0.960262 3 6 0 2.003065 -1.413732 0.323733 4 6 0 2.326329 -0.542983 1.475595 5 6 0 1.882704 0.905509 1.284801 6 6 0 1.153408 1.114772 -0.047599 7 1 0 1.820612 -2.487397 0.487160 8 1 0 2.452776 -1.548439 -1.800941 9 1 0 1.946921 0.930102 -2.127433 10 1 0 1.950063 -0.963367 2.442897 11 1 0 3.458295 -0.564590 1.525724 12 1 0 1.184661 1.187516 2.120687 13 1 0 2.765246 1.590232 1.357300 14 1 0 1.057799 2.215984 -0.262630 15 6 0 -0.504036 -0.911054 -0.180909 16 6 0 -0.238007 0.537363 0.143635 17 6 0 -1.412792 1.251669 -0.549346 18 8 0 -2.437252 0.398324 -0.661019 19 1 0 -0.186381 -1.611700 0.607706 20 1 0 -0.476333 0.647217 1.254684 21 6 0 -1.940380 -0.938255 -0.381197 22 8 0 -2.806042 -1.801876 -0.436617 23 8 0 -1.567141 2.397715 -0.948331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371549 0.000000 3 C 2.366598 1.398453 0.000000 4 C 2.846607 2.464578 1.479692 0.000000 5 C 2.489645 2.890083 2.513367 1.526871 0.000000 6 C 1.478697 2.430998 2.693165 2.538507 1.533282 7 H 3.344925 2.186144 1.101251 2.239084 3.485957 8 H 2.162774 1.101726 2.175919 3.429667 3.983547 9 H 1.098075 2.174638 3.391891 3.910977 3.412927 10 H 3.860481 3.411900 2.167139 1.119809 2.199641 11 H 3.283738 2.812982 2.069666 1.133282 2.168346 12 H 3.430108 3.847412 3.265780 2.171216 1.124943 13 H 2.920608 3.443809 3.266953 2.181112 1.119368 14 H 2.151402 3.375871 3.796339 3.498928 2.189145 15 C 2.873588 2.797574 2.606321 3.300068 3.338373 16 C 2.458725 3.019029 2.976846 3.084977 2.436227 17 C 3.415699 4.204913 4.419809 4.615429 3.787376 18 O 4.311094 4.805432 4.895887 5.304987 4.765026 19 H 3.375169 2.931307 2.216643 2.865152 3.328048 20 H 3.355294 3.786574 3.355830 3.052915 2.373326 21 C 4.097684 4.163832 4.034076 4.669981 4.559713 22 O 5.206893 5.098441 4.884291 5.619839 5.681333 23 O 3.946946 4.986747 5.375095 5.448140 4.372069 6 7 8 9 10 6 C 0.000000 7 H 3.702263 0.000000 8 H 3.443146 2.552779 0.000000 9 H 2.233713 4.304806 2.550617 0.000000 10 H 3.340044 2.482807 4.313373 4.947035 0.000000 11 H 3.257009 2.730899 3.611886 4.226572 1.809694 12 H 2.169731 4.071588 4.946991 4.323635 2.305636 13 H 2.190394 4.275107 4.463561 3.639889 2.892043 14 H 1.126076 4.823470 4.299214 2.433418 4.268991 15 C 2.620852 2.887068 3.431254 3.631254 3.593007 16 C 1.518554 3.674928 3.920747 3.175831 3.510904 17 C 2.618372 5.050728 4.934542 3.725780 5.016842 18 O 3.712469 5.270210 5.385321 4.653401 5.544099 19 H 3.107750 2.193033 3.573615 4.300316 2.890096 20 H 2.137897 3.961168 4.768377 4.170239 3.145351 21 C 3.727967 4.159200 4.657018 4.653086 4.807462 22 O 4.933094 4.767518 5.438821 5.737004 5.622742 23 O 3.139848 6.115703 5.697263 3.986578 5.930264 11 12 13 14 15 11 H 0.000000 12 H 2.931428 0.000000 13 H 2.269789 1.800886 0.000000 14 H 4.085607 2.598853 2.435388 0.000000 15 C 4.328129 3.543026 4.394397 3.496338 0.000000 16 C 4.097208 2.520995 3.406030 2.159151 1.507983 17 C 5.597517 3.725581 4.604989 2.667570 2.374648 18 O 6.361331 4.634540 5.706159 3.959544 2.383758 19 H 3.901648 3.464747 4.418864 4.117843 1.101691 20 H 4.125922 1.949560 3.377520 2.667739 2.118938 21 C 5.737741 4.532572 5.617699 4.353431 1.450496 22 O 6.680088 5.603746 6.764893 5.576983 2.481568 23 O 6.336498 4.296029 4.973685 2.719103 3.559084 16 17 18 19 20 16 C 0.000000 17 C 1.539667 0.000000 18 O 2.345950 1.337979 0.000000 19 H 2.199204 3.322910 3.273573 0.000000 20 H 1.141620 2.120576 2.752648 2.367563 0.000000 21 C 2.313218 2.258847 1.453143 2.123198 2.708000 22 O 3.521865 3.358271 2.242151 2.826553 3.779695 23 O 2.533751 1.223289 2.199365 4.516985 3.017844 21 22 23 21 C 0.000000 22 O 1.224043 0.000000 23 O 3.404357 4.408321 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473715 -0.623529 -1.364890 2 6 0 -1.933238 0.668533 -1.388626 3 6 0 -2.087932 1.318700 -0.160203 4 6 0 -2.609084 0.528859 0.977355 5 6 0 -2.039404 -0.886122 1.045375 6 6 0 -1.011622 -1.148084 -0.061871 7 1 0 -2.018750 2.414534 -0.075846 8 1 0 -2.045785 1.223593 -2.333635 9 1 0 -1.316907 -1.219922 -2.273458 10 1 0 -2.493330 1.065191 1.953532 11 1 0 -3.721242 0.455020 0.772466 12 1 0 -1.534902 -1.029997 2.040500 13 1 0 -2.868117 -1.636761 0.992853 14 1 0 -0.797128 -2.251341 -0.131607 15 6 0 0.495506 0.995961 -0.039397 16 6 0 0.257757 -0.435601 0.370626 17 6 0 1.604529 -1.102457 0.035838 18 8 0 2.568979 -0.175508 0.063895 19 1 0 -0.039978 1.733299 0.579724 20 1 0 0.241373 -0.424690 1.512076 21 6 0 1.934503 1.131675 0.082285 22 8 0 2.731160 2.059836 0.128533 23 8 0 1.921232 -2.261395 -0.194373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3581505 0.6590897 0.5337397 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.6149829214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999709 -0.022242 0.003122 -0.008768 Ang= -2.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.116027200160E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001644790 0.003892373 -0.001007747 2 6 -0.001127906 -0.000369530 -0.009006599 3 6 -0.000725582 -0.003689325 -0.004445333 4 6 -0.001657729 0.001374728 -0.002668235 5 6 0.004034435 -0.002355941 0.000804291 6 6 0.006130628 0.005299733 -0.001619224 7 1 0.002297118 -0.000593476 0.000497116 8 1 0.000106465 -0.000044992 -0.000176683 9 1 -0.000323868 0.000054557 -0.000390616 10 1 -0.002402648 0.000583458 -0.000709315 11 1 -0.000488508 -0.000729034 0.002944192 12 1 0.002681820 0.000836919 0.000770846 13 1 0.000564596 -0.000566446 -0.002036825 14 1 -0.000035936 0.000507847 0.000909075 15 6 -0.006637079 0.020393757 0.056526478 16 6 -0.015050062 -0.003538428 -0.006116420 17 6 0.038927732 0.019581329 0.008666774 18 8 -0.029704210 -0.040641813 -0.003593304 19 1 -0.000065648 -0.005083907 -0.006747875 20 1 -0.000118868 0.003745769 -0.001618417 21 6 -0.001052483 -0.011892874 -0.032904794 22 8 -0.000654706 0.003598873 0.002371372 23 8 0.003657651 0.009636421 -0.000448757 ------------------------------------------------------------------- Cartesian Forces: Max 0.056526478 RMS 0.012137938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045032076 RMS 0.004355763 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 --- -0.05006 -0.01866 -0.00469 0.00431 0.00635 Eigenvalues --- 0.00821 0.01083 0.01327 0.01452 0.01769 Eigenvalues --- 0.01920 0.02269 0.02521 0.02914 0.02999 Eigenvalues --- 0.03140 0.03340 0.03612 0.03727 0.03929 Eigenvalues --- 0.04518 0.04892 0.05096 0.05231 0.05488 Eigenvalues --- 0.05875 0.06147 0.06380 0.07249 0.07540 Eigenvalues --- 0.07978 0.08764 0.09295 0.09538 0.10148 Eigenvalues --- 0.10923 0.11872 0.13818 0.15000 0.16417 Eigenvalues --- 0.17599 0.18141 0.18983 0.20135 0.21994 Eigenvalues --- 0.23915 0.28086 0.31221 0.32517 0.37703 Eigenvalues --- 0.39073 0.39605 0.39666 0.39887 0.40362 Eigenvalues --- 0.40664 0.40775 0.43485 0.44072 0.50411 Eigenvalues --- 0.60593 0.91093 0.92257 Eigenvectors required to have negative eigenvalues: R8 R16 D71 D72 D27 1 0.73319 0.21749 -0.19327 -0.16977 -0.15294 D31 D34 D33 D30 A31 1 0.14081 0.13944 -0.13931 -0.13794 -0.13297 RFO step: Lambda0=7.892949424D-05 Lambda=-3.23474775D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.05401555 RMS(Int)= 0.00482278 Iteration 2 RMS(Cart)= 0.00282003 RMS(Int)= 0.00084192 Iteration 3 RMS(Cart)= 0.00003150 RMS(Int)= 0.00084172 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00084172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59185 0.00081 0.00000 0.00053 0.00048 2.59233 R2 2.79433 -0.00041 0.00000 -0.01920 -0.01882 2.77551 R3 2.07506 0.00034 0.00000 0.00125 0.00125 2.07631 R4 2.64269 0.00886 0.00000 0.05478 0.05431 2.69700 R5 2.08196 0.00019 0.00000 -0.00110 -0.00110 2.08086 R6 2.79621 -0.00160 0.00000 -0.05813 -0.05782 2.73839 R7 2.08106 0.00027 0.00000 0.00255 0.00255 2.08361 R8 4.92523 0.00082 0.00000 0.01673 0.01639 4.94162 R9 2.88537 -0.00215 0.00000 -0.01326 -0.01281 2.87255 R10 2.11613 -0.00002 0.00000 0.00373 0.00373 2.11987 R11 2.14159 -0.00034 0.00000 -0.00005 -0.00005 2.14154 R12 2.89748 0.00249 0.00000 0.00059 0.00070 2.89818 R13 2.12583 -0.00088 0.00000 -0.00263 -0.00263 2.12320 R14 2.11530 -0.00003 0.00000 0.00215 0.00215 2.11745 R15 2.12798 0.00033 0.00000 -0.00067 -0.00067 2.12731 R16 2.86965 0.00946 0.00000 0.08317 0.08355 2.95320 R17 2.84968 0.00369 0.00000 -0.01983 -0.02040 2.82928 R18 2.08189 -0.00162 0.00000 -0.01204 -0.01204 2.06986 R19 2.74104 0.00471 0.00000 0.00261 0.00300 2.74404 R20 2.90955 -0.01236 0.00000 0.00857 0.00873 2.91828 R21 2.15735 -0.00119 0.00000 -0.01802 -0.01802 2.13933 R22 2.52841 0.04503 0.00000 0.22004 0.21964 2.74806 R23 2.31168 0.00871 0.00000 -0.00608 -0.00608 2.30560 R24 2.74604 -0.00786 0.00000 -0.07381 -0.07398 2.67206 R25 2.31311 -0.00218 0.00000 0.00521 0.00521 2.31831 A1 2.04219 -0.00115 0.00000 -0.01194 -0.01165 2.03054 A2 2.14739 0.00053 0.00000 0.00338 0.00314 2.15053 A3 2.08498 0.00062 0.00000 0.00627 0.00607 2.09105 A4 2.04861 -0.00048 0.00000 -0.00136 -0.00188 2.04672 A5 2.12196 0.00035 0.00000 0.00280 0.00308 2.12505 A6 2.10358 0.00019 0.00000 -0.00250 -0.00227 2.10131 A7 2.05567 -0.00037 0.00000 0.02668 0.02615 2.08182 A8 2.12113 -0.00098 0.00000 -0.01497 -0.01503 2.10610 A9 1.44395 0.00056 0.00000 -0.02308 -0.02269 1.42126 A10 2.08794 0.00117 0.00000 -0.00552 -0.00543 2.08250 A11 1.82077 0.00187 0.00000 0.00404 0.00329 1.82406 A12 1.62823 -0.00170 0.00000 -0.01178 -0.01151 1.61671 A13 1.97960 0.00032 0.00000 -0.00466 -0.00555 1.97405 A14 1.95855 -0.00022 0.00000 -0.00377 -0.00334 1.95521 A15 1.81463 0.00060 0.00000 0.02067 0.02080 1.83543 A16 1.94599 0.00030 0.00000 0.00033 0.00032 1.94631 A17 1.89001 -0.00093 0.00000 -0.00034 0.00014 1.89015 A18 1.86529 -0.00014 0.00000 -0.01126 -0.01138 1.85390 A19 1.95655 0.00052 0.00000 0.00978 0.00861 1.96516 A20 1.90208 -0.00167 0.00000 -0.00264 -0.00230 1.89978 A21 1.92105 0.00108 0.00000 0.00321 0.00349 1.92454 A22 1.89267 0.00097 0.00000 0.00859 0.00878 1.90145 A23 1.92603 -0.00090 0.00000 -0.02213 -0.02162 1.90440 A24 1.86268 -0.00005 0.00000 0.00318 0.00304 1.86572 A25 1.94579 0.00089 0.00000 -0.00054 -0.00086 1.94493 A26 1.93105 -0.00088 0.00000 -0.00019 -0.00028 1.93076 A27 1.92384 -0.00048 0.00000 -0.00034 -0.00056 1.92328 A28 1.91749 0.00002 0.00000 0.00213 0.00249 1.91998 A29 1.84886 -0.00097 0.00000 -0.00917 -0.00886 1.84000 A30 1.89451 0.00146 0.00000 0.00806 0.00800 1.90252 A31 1.54467 -0.00135 0.00000 -0.00991 -0.01004 1.53464 A32 1.00200 -0.00032 0.00000 -0.01992 -0.01662 0.98538 A33 2.92053 -0.00519 0.00000 -0.03975 -0.04053 2.88000 A34 1.98879 0.00145 0.00000 0.06256 0.06067 2.04946 A35 1.79510 0.00646 0.00000 0.05805 0.05917 1.85426 A36 1.95243 -0.00393 0.00000 -0.01058 -0.01398 1.93845 A37 2.09412 0.00046 0.00000 -0.01531 -0.01654 2.07758 A38 2.05561 -0.00261 0.00000 -0.02007 -0.02168 2.03393 A39 1.85173 -0.00023 0.00000 0.00696 0.00788 1.85961 A40 1.78660 0.00250 0.00000 -0.01338 -0.01311 1.77349 A41 1.83905 0.00003 0.00000 0.03608 0.03566 1.87472 A42 1.80709 -0.00006 0.00000 0.01736 0.01806 1.82515 A43 1.90276 -0.00502 0.00000 -0.02113 -0.02115 1.88161 A44 2.31544 -0.00382 0.00000 0.00034 0.00035 2.31579 A45 2.06426 0.00887 0.00000 0.02108 0.02109 2.08536 A46 1.88467 -0.00248 0.00000 -0.01616 -0.01713 1.86754 A47 1.92616 -0.00102 0.00000 0.00664 0.00680 1.93296 A48 2.37431 0.00358 0.00000 -0.01089 -0.01111 2.36320 A49 1.98059 -0.00254 0.00000 0.00586 0.00566 1.98624 D1 -0.14025 0.00035 0.00000 0.00049 0.00058 -0.13967 D2 2.85795 0.00087 0.00000 -0.00803 -0.00788 2.85007 D3 -3.14012 0.00036 0.00000 0.01874 0.01880 -3.12132 D4 -0.14192 0.00088 0.00000 0.01022 0.01034 -0.13158 D5 0.86242 -0.00015 0.00000 -0.00369 -0.00365 0.85877 D6 3.00185 -0.00013 0.00000 -0.00147 -0.00126 3.00059 D7 -1.18572 0.00082 0.00000 0.00824 0.00819 -1.17753 D8 -2.41560 -0.00015 0.00000 -0.02143 -0.02139 -2.43699 D9 -0.27616 -0.00013 0.00000 -0.01921 -0.01900 -0.29517 D10 1.81945 0.00081 0.00000 -0.00951 -0.00955 1.80990 D11 -0.67678 0.00000 0.00000 0.02676 0.02742 -0.64936 D12 2.67083 0.00087 0.00000 -0.00695 -0.00646 2.66437 D13 1.11039 0.00241 0.00000 0.01914 0.01857 1.12896 D14 2.60662 -0.00053 0.00000 0.03473 0.03530 2.64191 D15 -0.32896 0.00034 0.00000 0.00102 0.00142 -0.32754 D16 -1.88940 0.00188 0.00000 0.02711 0.02645 -1.86295 D17 0.70505 -0.00101 0.00000 -0.07741 -0.07722 0.62783 D18 2.92979 -0.00051 0.00000 -0.08414 -0.08427 2.84551 D19 -1.34397 -0.00043 0.00000 -0.08740 -0.08745 -1.43142 D20 -2.63850 -0.00213 0.00000 -0.04562 -0.04505 -2.68355 D21 -0.41376 -0.00162 0.00000 -0.05234 -0.05210 -0.46586 D22 1.59566 -0.00154 0.00000 -0.05561 -0.05527 1.54039 D23 -0.85268 -0.00254 0.00000 -0.05946 -0.05898 -0.91166 D24 1.37206 -0.00204 0.00000 -0.06618 -0.06603 1.30602 D25 -2.90170 -0.00196 0.00000 -0.06945 -0.06920 -2.97091 D26 -1.37966 0.00042 0.00000 -0.04462 -0.04485 -1.42451 D27 2.81068 -0.00253 0.00000 -0.13831 -0.13781 2.67287 D28 2.21642 -0.00448 0.00000 -0.17331 -0.17241 2.04402 D29 0.66057 0.00014 0.00000 -0.02225 -0.02285 0.63772 D30 -1.43227 -0.00282 0.00000 -0.11594 -0.11581 -1.54808 D31 -2.02652 -0.00476 0.00000 -0.15093 -0.15041 -2.17693 D32 2.78500 0.00122 0.00000 -0.03112 -0.03170 2.75330 D33 0.69216 -0.00173 0.00000 -0.12481 -0.12466 0.56750 D34 0.09791 -0.00368 0.00000 -0.15981 -0.15926 -0.06136 D35 0.03578 0.00059 0.00000 0.07845 0.07858 0.11437 D36 2.13104 0.00102 0.00000 0.09361 0.09356 2.22460 D37 -2.11500 0.00061 0.00000 0.09775 0.09788 -2.01712 D38 -2.19549 0.00037 0.00000 0.08723 0.08748 -2.10800 D39 -0.10023 0.00080 0.00000 0.10240 0.10246 0.00223 D40 1.93692 0.00038 0.00000 0.10653 0.10678 2.04370 D41 2.04034 0.00093 0.00000 0.10098 0.10107 2.14141 D42 -2.14759 0.00136 0.00000 0.11614 0.11605 -2.03154 D43 -0.11044 0.00094 0.00000 0.12028 0.12036 0.00992 D44 -0.76420 -0.00203 0.00000 -0.05750 -0.05734 -0.82154 D45 -2.91139 -0.00153 0.00000 -0.05838 -0.05814 -2.96953 D46 1.32879 -0.00271 0.00000 -0.06389 -0.06391 1.26488 D47 -2.86493 -0.00092 0.00000 -0.06604 -0.06589 -2.93082 D48 1.27106 -0.00042 0.00000 -0.06692 -0.06669 1.20437 D49 -0.77194 -0.00161 0.00000 -0.07243 -0.07246 -0.84441 D50 1.38378 -0.00092 0.00000 -0.06251 -0.06250 1.32128 D51 -0.76341 -0.00042 0.00000 -0.06339 -0.06330 -0.82671 D52 -2.80642 -0.00161 0.00000 -0.06890 -0.06907 -2.87549 D53 0.53329 0.00144 0.00000 -0.04247 -0.04161 0.49168 D54 -1.66035 -0.00013 0.00000 0.01665 0.01723 -1.64312 D55 2.61043 0.00159 0.00000 0.00110 0.00126 2.61169 D56 -1.57399 0.00122 0.00000 -0.03614 -0.03502 -1.60901 D57 2.51555 -0.00035 0.00000 0.02298 0.02382 2.53937 D58 0.50315 0.00138 0.00000 0.00743 0.00785 0.51100 D59 2.65081 0.00099 0.00000 -0.03779 -0.03719 2.61362 D60 0.45717 -0.00058 0.00000 0.02133 0.02165 0.47882 D61 -1.55523 0.00114 0.00000 0.00577 0.00568 -1.54955 D62 0.47345 0.00052 0.00000 0.05757 0.05599 0.52945 D63 2.78836 -0.00034 0.00000 0.00316 0.00086 2.78922 D64 -1.61008 0.00050 0.00000 0.02871 0.02712 -1.58297 D65 1.39929 -0.00116 0.00000 0.00593 0.00425 1.40354 D66 -2.56898 -0.00202 0.00000 -0.04849 -0.05089 -2.61987 D67 -0.68424 -0.00117 0.00000 -0.02293 -0.02463 -0.70887 D68 -2.76703 -0.00092 0.00000 0.06484 0.06827 -2.69876 D69 -0.45212 -0.00178 0.00000 0.01043 0.01314 -0.43899 D70 1.43262 -0.00094 0.00000 0.03598 0.03940 1.47201 D71 3.02321 0.00313 0.00000 0.13192 0.13060 -3.12937 D72 -0.19587 0.00324 0.00000 0.16172 0.16143 -0.03444 D73 0.34853 -0.00121 0.00000 0.00570 0.00452 0.35306 D74 -2.87054 -0.00109 0.00000 0.03550 0.03535 -2.83519 D75 2.48999 0.00248 0.00000 0.11138 0.11066 2.60065 D76 -0.72909 0.00259 0.00000 0.14118 0.14149 -0.58760 D77 2.77771 -0.00116 0.00000 -0.09602 -0.09747 2.68024 D78 -0.40665 0.00015 0.00000 -0.08706 -0.08737 -0.49402 D79 0.44025 -0.00204 0.00000 -0.04582 -0.04695 0.39330 D80 -2.74411 -0.00073 0.00000 -0.03686 -0.03685 -2.78096 D81 -1.46885 -0.00288 0.00000 -0.08571 -0.08669 -1.55554 D82 1.62997 -0.00157 0.00000 -0.07675 -0.07659 1.55338 D83 -0.23306 0.00014 0.00000 0.03528 0.03615 -0.19692 D84 2.94423 -0.00065 0.00000 0.02820 0.02803 2.97226 D85 -0.07638 0.00071 0.00000 -0.01770 -0.01678 -0.09316 D86 3.12383 0.00034 0.00000 -0.03941 -0.03960 3.08423 Item Value Threshold Converged? Maximum Force 0.045032 0.000450 NO RMS Force 0.004356 0.000300 NO Maximum Displacement 0.213105 0.001800 NO RMS Displacement 0.054803 0.001200 NO Predicted change in Energy=-2.194975D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.835991 0.442131 -1.168450 2 6 0 2.160270 -0.874693 -0.961916 3 6 0 1.995335 -1.389314 0.359005 4 6 0 2.302981 -0.541699 1.493370 5 6 0 1.938738 0.916286 1.264725 6 6 0 1.181696 1.135192 -0.050971 7 1 0 1.795764 -2.461039 0.524235 8 1 0 2.397453 -1.551122 -1.797804 9 1 0 1.907690 0.933046 -2.148800 10 1 0 1.855592 -0.933224 2.444660 11 1 0 3.426971 -0.612027 1.619733 12 1 0 1.297431 1.268265 2.117485 13 1 0 2.861516 1.551903 1.267214 14 1 0 1.092387 2.236716 -0.265260 15 6 0 -0.513178 -0.881376 -0.177241 16 6 0 -0.245822 0.545787 0.187859 17 6 0 -1.417083 1.270109 -0.510946 18 8 0 -2.482485 0.301076 -0.712490 19 1 0 -0.189641 -1.652272 0.530412 20 1 0 -0.460328 0.658484 1.293709 21 6 0 -1.939259 -0.974465 -0.434490 22 8 0 -2.756413 -1.886766 -0.505214 23 8 0 -1.584340 2.427476 -0.858933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371801 0.000000 3 C 2.390125 1.427190 0.000000 4 C 2.875984 2.481870 1.449096 0.000000 5 C 2.481073 2.866115 2.477766 1.520090 0.000000 6 C 1.468739 2.413931 2.683881 2.540518 1.533652 7 H 3.360833 2.204088 1.102599 2.209153 3.460505 8 H 2.164343 1.101145 2.199933 3.443789 3.959496 9 H 1.098738 2.177248 3.419083 3.949244 3.413707 10 H 3.866076 3.420674 2.139509 1.121785 2.195415 11 H 3.378822 2.887636 2.059901 1.133255 2.162548 12 H 3.430731 3.849606 3.262215 2.162550 1.123549 13 H 2.866314 3.368848 3.197791 2.178595 1.120506 14 H 2.142250 3.362524 3.788550 3.503984 2.191049 15 C 2.872761 2.786231 2.614994 3.291971 3.364928 16 C 2.486818 3.021427 2.965922 3.063231 2.463577 17 C 3.420578 4.195355 4.412929 4.597696 3.813100 18 O 4.344771 4.795813 4.904732 5.336364 4.882118 19 H 3.372809 2.890286 2.207408 2.893757 3.415656 20 H 3.373739 3.782328 3.331279 3.019301 2.413051 21 C 4.098531 4.134522 4.035191 4.679801 4.636931 22 O 5.191707 5.040500 4.855249 5.603661 5.747541 23 O 3.966870 4.993698 5.372646 5.427761 4.382430 6 7 8 9 10 6 C 0.000000 7 H 3.693348 0.000000 8 H 3.427210 2.565510 0.000000 9 H 2.229084 4.321743 2.556200 0.000000 10 H 3.310687 2.454757 4.321332 4.958382 0.000000 11 H 3.299286 2.698110 3.690714 4.347104 1.803581 12 H 2.175616 4.085890 4.948583 4.322728 2.294590 13 H 2.175559 4.218003 4.386166 3.600267 2.928159 14 H 1.125723 4.815282 4.289476 2.431460 4.239654 15 C 2.637249 2.884201 3.398022 3.611062 3.533853 16 C 1.562768 3.649963 3.914944 3.201180 3.420024 17 C 2.642619 5.031446 4.915896 3.721598 4.929572 18 O 3.815702 5.240437 5.331260 4.662189 5.505452 19 H 3.160463 2.143823 3.481936 4.273271 2.892119 20 H 2.175237 3.925998 4.754652 4.187333 3.036726 21 C 3.786568 4.132730 4.582382 4.623470 4.763623 22 O 4.984703 4.702326 5.324076 5.692677 5.557120 23 O 3.158125 6.102117 5.706609 4.011402 5.834480 11 12 13 14 15 11 H 0.000000 12 H 2.884129 0.000000 13 H 2.264200 1.802713 0.000000 14 H 4.137490 2.580196 2.438701 0.000000 15 C 4.338944 3.628364 4.404072 3.508288 0.000000 16 C 4.108553 2.574308 3.439887 2.203488 1.497188 17 C 5.616680 3.778524 4.641948 2.700395 2.357390 18 O 6.418310 4.819957 5.834565 4.089796 2.358571 19 H 3.917731 3.641390 4.485441 4.171441 1.095322 20 H 4.102631 2.034737 3.439992 2.707790 2.130177 21 C 5.757397 4.692396 5.685576 4.419412 1.452085 22 O 6.661427 5.767705 6.821076 5.645701 2.480017 23 O 6.363616 4.302027 5.005274 2.748401 3.544092 16 17 18 19 20 16 C 0.000000 17 C 1.544287 0.000000 18 O 2.423464 1.454210 0.000000 19 H 2.225301 3.336368 3.258452 0.000000 20 H 1.132086 2.132193 2.870836 2.448568 0.000000 21 C 2.359283 2.305780 1.413995 2.109887 2.800077 22 O 3.563809 3.429241 2.214644 2.777738 3.871231 23 O 2.535380 1.220069 2.312939 4.529879 3.004431 21 22 23 21 C 0.000000 22 O 1.226799 0.000000 23 O 3.446639 4.484590 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462308 -0.571321 -1.403679 2 6 0 -1.880211 0.735104 -1.382521 3 6 0 -2.054865 1.345134 -0.104150 4 6 0 -2.587880 0.558251 0.989737 5 6 0 -2.120136 -0.887916 0.967555 6 6 0 -1.064063 -1.149147 -0.113442 7 1 0 -1.944465 2.435301 0.018624 8 1 0 -1.939793 1.339461 -2.301065 9 1 0 -1.278986 -1.129654 -2.332055 10 1 0 -2.395592 1.037614 1.985548 11 1 0 -3.711651 0.570996 0.843987 12 1 0 -1.685680 -1.144351 1.971473 13 1 0 -2.990188 -1.574814 0.804112 14 1 0 -0.881221 -2.255369 -0.213908 15 6 0 0.527942 0.950190 0.002260 16 6 0 0.240475 -0.462736 0.405464 17 6 0 1.572908 -1.162188 0.058746 18 8 0 2.614926 -0.148073 0.036480 19 1 0 0.014249 1.746178 0.552035 20 1 0 0.190782 -0.488957 1.536155 21 6 0 1.969257 1.109182 0.078962 22 8 0 2.741617 2.060970 0.129904 23 8 0 1.865436 -2.328362 -0.148697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3349921 0.6583759 0.5288594 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.1047746290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.007279 0.003380 0.008220 Ang= -1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.890440882341E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002306066 -0.004364618 -0.002220779 2 6 -0.003740902 -0.007297231 0.013405191 3 6 -0.004119465 -0.009792685 -0.047392853 4 6 0.003436300 0.010486789 0.012075809 5 6 0.000443229 0.005939842 -0.000352499 6 6 -0.014664291 0.001361010 0.007101810 7 1 0.003299305 -0.000630772 -0.001261493 8 1 0.000805484 -0.000043176 0.001485011 9 1 0.000415078 -0.000384600 0.000540675 10 1 -0.002284467 0.000876960 0.000126454 11 1 0.000612286 -0.000811858 0.002583764 12 1 0.001165948 0.001187516 -0.000004598 13 1 0.000533518 -0.000749157 -0.000910287 14 1 -0.002180097 -0.001112327 0.002139430 15 6 -0.003515538 0.008840650 0.055798044 16 6 -0.011422528 0.001447851 -0.020819091 17 6 -0.014954607 -0.033505751 0.001264251 18 8 0.037811310 0.040944994 0.006522465 19 1 0.002719853 -0.003196893 -0.002592539 20 1 0.001861217 0.003525561 0.000610773 21 6 0.006198619 0.000326278 -0.031832230 22 8 -0.000257148 -0.002320394 0.002403364 23 8 -0.004469170 -0.010727989 0.001329329 ------------------------------------------------------------------- Cartesian Forces: Max 0.055798044 RMS 0.013597649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050315753 RMS 0.005398401 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 --- -0.04966 -0.02084 -0.00794 0.00430 0.00643 Eigenvalues --- 0.00845 0.01134 0.01339 0.01437 0.01766 Eigenvalues --- 0.01996 0.02347 0.02501 0.02917 0.02993 Eigenvalues --- 0.03144 0.03347 0.03609 0.03733 0.03934 Eigenvalues --- 0.04508 0.04824 0.05074 0.05238 0.05526 Eigenvalues --- 0.05846 0.06135 0.06405 0.07257 0.07582 Eigenvalues --- 0.07928 0.08959 0.09283 0.09809 0.10214 Eigenvalues --- 0.10919 0.11948 0.13737 0.15538 0.16554 Eigenvalues --- 0.17570 0.18806 0.19843 0.20157 0.22045 Eigenvalues --- 0.25330 0.29587 0.32490 0.34400 0.37697 Eigenvalues --- 0.39516 0.39605 0.39666 0.39888 0.40379 Eigenvalues --- 0.40696 0.40774 0.43477 0.44088 0.51116 Eigenvalues --- 0.60563 0.91342 0.92544 Eigenvectors required to have negative eigenvalues: R8 R16 D71 D72 D34 1 0.72699 0.20868 -0.20673 -0.19707 0.16703 D31 D28 A31 A33 D27 1 0.16491 0.15290 -0.13263 0.13146 -0.13033 RFO step: Lambda0=9.136094982D-04 Lambda=-3.52045726D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.03483152 RMS(Int)= 0.00229340 Iteration 2 RMS(Cart)= 0.00223345 RMS(Int)= 0.00082930 Iteration 3 RMS(Cart)= 0.00001466 RMS(Int)= 0.00082921 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00082921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59233 0.00108 0.00000 0.00817 0.00857 2.60090 R2 2.77551 0.00553 0.00000 0.01156 0.01123 2.78675 R3 2.07631 -0.00063 0.00000 -0.00072 -0.00072 2.07560 R4 2.69700 -0.01661 0.00000 -0.05260 -0.05186 2.64514 R5 2.08086 -0.00093 0.00000 0.00168 0.00168 2.08254 R6 2.73839 0.01959 0.00000 0.06324 0.06266 2.80105 R7 2.08361 -0.00017 0.00000 -0.00170 -0.00170 2.08191 R8 4.94162 -0.00643 0.00000 0.18753 0.18744 5.12907 R9 2.87255 0.00309 0.00000 -0.00181 -0.00201 2.87055 R10 2.11987 0.00071 0.00000 0.00010 0.00010 2.11997 R11 2.14154 0.00095 0.00000 -0.00213 -0.00213 2.13941 R12 2.89818 0.00004 0.00000 -0.00117 -0.00084 2.89734 R13 2.12320 -0.00030 0.00000 -0.00119 -0.00119 2.12201 R14 2.11745 0.00001 0.00000 0.00115 0.00115 2.11860 R15 2.12731 -0.00132 0.00000 -0.00136 -0.00136 2.12595 R16 2.95320 -0.01146 0.00000 0.01117 0.01077 2.96397 R17 2.82928 -0.00603 0.00000 -0.02599 -0.02455 2.80473 R18 2.06986 0.00138 0.00000 -0.01779 -0.01779 2.05206 R19 2.74404 -0.00508 0.00000 -0.00197 -0.00163 2.74241 R20 2.91828 -0.01802 0.00000 -0.05192 -0.05205 2.86623 R21 2.13933 0.00059 0.00000 -0.00037 -0.00037 2.13896 R22 2.74806 -0.05032 0.00000 -0.12892 -0.12976 2.61830 R23 2.30560 -0.00994 0.00000 0.00513 0.00513 2.31073 R24 2.67206 0.00150 0.00000 0.05494 0.05434 2.72640 R25 2.31831 0.00176 0.00000 -0.00316 -0.00316 2.31515 A1 2.03054 0.00145 0.00000 0.00006 -0.00030 2.03024 A2 2.15053 -0.00118 0.00000 -0.00403 -0.00383 2.14670 A3 2.09105 -0.00033 0.00000 0.00255 0.00272 2.09377 A4 2.04672 0.00206 0.00000 0.02843 0.02899 2.07571 A5 2.12505 -0.00005 0.00000 -0.01739 -0.01763 2.10741 A6 2.10131 -0.00206 0.00000 -0.01137 -0.01168 2.08963 A7 2.08182 -0.00040 0.00000 -0.00082 -0.00169 2.08013 A8 2.10610 -0.00117 0.00000 -0.00476 -0.00521 2.10089 A9 1.42126 0.00090 0.00000 -0.00652 -0.00732 1.41394 A10 2.08250 0.00163 0.00000 0.01401 0.01393 2.09644 A11 1.82406 -0.00481 0.00000 -0.05421 -0.05325 1.77081 A12 1.61671 0.00317 0.00000 0.00932 0.00933 1.62604 A13 1.97405 -0.00120 0.00000 -0.00502 -0.00573 1.96832 A14 1.95521 0.00163 0.00000 -0.00533 -0.00508 1.95012 A15 1.83543 -0.00009 0.00000 0.00453 0.00470 1.84013 A16 1.94631 -0.00084 0.00000 -0.00044 -0.00030 1.94601 A17 1.89015 0.00093 0.00000 0.00901 0.00923 1.89938 A18 1.85390 -0.00032 0.00000 -0.00153 -0.00163 1.85227 A19 1.96516 -0.00107 0.00000 0.01695 0.01712 1.98229 A20 1.89978 0.00124 0.00000 -0.00571 -0.00606 1.89372 A21 1.92454 -0.00051 0.00000 -0.00322 -0.00298 1.92156 A22 1.90145 -0.00086 0.00000 0.00051 0.00042 1.90187 A23 1.90440 0.00149 0.00000 -0.01017 -0.01018 1.89422 A24 1.86572 -0.00027 0.00000 0.00093 0.00093 1.86665 A25 1.94493 -0.00113 0.00000 -0.01212 -0.01206 1.93286 A26 1.93076 0.00252 0.00000 0.01202 0.01191 1.94267 A27 1.92328 -0.00124 0.00000 0.00563 0.00662 1.92990 A28 1.91998 -0.00156 0.00000 -0.00899 -0.00882 1.91116 A29 1.84000 0.00246 0.00000 0.01845 0.01709 1.85709 A30 1.90252 -0.00113 0.00000 -0.01514 -0.01486 1.88766 A31 1.53464 0.00404 0.00000 -0.00217 -0.00323 1.53141 A32 0.98538 0.00038 0.00000 -0.02042 -0.01928 0.96609 A33 2.88000 0.00543 0.00000 0.03090 0.02868 2.90868 A34 2.04946 0.00440 0.00000 0.06383 0.06108 2.11054 A35 1.85426 -0.00869 0.00000 -0.01190 -0.01393 1.84034 A36 1.93845 0.00464 0.00000 0.05712 0.05360 1.99205 A37 2.07758 0.00023 0.00000 0.01418 0.01364 2.09121 A38 2.03393 -0.00076 0.00000 -0.02130 -0.02068 2.01325 A39 1.85961 -0.00253 0.00000 -0.04188 -0.04274 1.81688 A40 1.77349 0.00142 0.00000 0.01207 0.01264 1.78614 A41 1.87472 0.00245 0.00000 0.02902 0.02969 1.90441 A42 1.82515 -0.00055 0.00000 0.01398 0.01249 1.83764 A43 1.88161 0.00728 0.00000 0.02848 0.02834 1.90995 A44 2.31579 0.00340 0.00000 0.00388 0.00395 2.31974 A45 2.08536 -0.01073 0.00000 -0.03234 -0.03229 2.05307 A46 1.86754 0.00490 0.00000 0.00749 0.00705 1.87459 A47 1.93296 -0.00514 0.00000 -0.02893 -0.02819 1.90477 A48 2.36320 0.00046 0.00000 0.01536 0.01496 2.37816 A49 1.98624 0.00468 0.00000 0.01384 0.01345 1.99969 D1 -0.13967 0.00033 0.00000 -0.00494 -0.00462 -0.14429 D2 2.85007 -0.00019 0.00000 -0.00830 -0.00791 2.84217 D3 -3.12132 0.00075 0.00000 0.00500 0.00492 -3.11640 D4 -0.13158 0.00023 0.00000 0.00164 0.00163 -0.12995 D5 0.85877 0.00196 0.00000 -0.00924 -0.01004 0.84872 D6 3.00059 0.00097 0.00000 -0.02074 -0.02142 2.97917 D7 -1.17753 0.00038 0.00000 -0.02817 -0.02788 -1.20541 D8 -2.43699 0.00146 0.00000 -0.01946 -0.01990 -2.45689 D9 -0.29517 0.00047 0.00000 -0.03095 -0.03127 -0.32644 D10 1.80990 -0.00012 0.00000 -0.03838 -0.03774 1.77216 D11 -0.64936 0.00091 0.00000 0.04122 0.04105 -0.60830 D12 2.66437 0.00036 0.00000 -0.01660 -0.01642 2.64795 D13 1.12896 -0.00410 0.00000 -0.02446 -0.02392 1.10504 D14 2.64191 0.00124 0.00000 0.04514 0.04490 2.68682 D15 -0.32754 0.00070 0.00000 -0.01268 -0.01257 -0.34011 D16 -1.86295 -0.00377 0.00000 -0.02054 -0.02007 -1.88302 D17 0.62783 -0.00066 0.00000 -0.06026 -0.06039 0.56743 D18 2.84551 -0.00144 0.00000 -0.06952 -0.06971 2.77581 D19 -1.43142 -0.00109 0.00000 -0.07134 -0.07144 -1.50286 D20 -2.68355 -0.00040 0.00000 -0.00508 -0.00498 -2.68852 D21 -0.46586 -0.00118 0.00000 -0.01433 -0.01429 -0.48015 D22 1.54039 -0.00083 0.00000 -0.01615 -0.01602 1.52437 D23 -0.91166 0.00104 0.00000 -0.02245 -0.02230 -0.93396 D24 1.30602 0.00025 0.00000 -0.03171 -0.03161 1.27441 D25 -2.97091 0.00061 0.00000 -0.03353 -0.03335 -3.00426 D26 -1.42451 0.00082 0.00000 0.02976 0.02946 -1.39505 D27 2.67287 -0.00134 0.00000 -0.06580 -0.06630 2.60657 D28 2.04402 -0.00433 0.00000 -0.14442 -0.14537 1.89865 D29 0.63772 0.00075 0.00000 0.02928 0.02917 0.66689 D30 -1.54808 -0.00141 0.00000 -0.06628 -0.06660 -1.61468 D31 -2.17693 -0.00440 0.00000 -0.14490 -0.14567 -2.32260 D32 2.75330 0.00251 0.00000 0.03572 0.03589 2.78919 D33 0.56750 0.00034 0.00000 -0.05984 -0.05987 0.50762 D34 -0.06136 -0.00265 0.00000 -0.13847 -0.13894 -0.20030 D35 0.11437 0.00211 0.00000 0.04446 0.04467 0.15904 D36 2.22460 0.00120 0.00000 0.05214 0.05212 2.27672 D37 -2.01712 0.00131 0.00000 0.04807 0.04803 -1.96909 D38 -2.10800 0.00159 0.00000 0.05623 0.05647 -2.05154 D39 0.00223 0.00068 0.00000 0.06391 0.06392 0.06615 D40 2.04370 0.00079 0.00000 0.05984 0.05983 2.10352 D41 2.14141 0.00190 0.00000 0.05289 0.05301 2.19442 D42 -2.03154 0.00098 0.00000 0.06057 0.06046 -1.97108 D43 0.00992 0.00110 0.00000 0.05649 0.05637 0.06629 D44 -0.82154 0.00082 0.00000 -0.00828 -0.00874 -0.83028 D45 -2.96953 -0.00053 0.00000 -0.00892 -0.00953 -2.97906 D46 1.26488 0.00021 0.00000 0.00317 0.00300 1.26787 D47 -2.93082 0.00054 0.00000 -0.01242 -0.01259 -2.94340 D48 1.20437 -0.00081 0.00000 -0.01306 -0.01337 1.19100 D49 -0.84441 -0.00007 0.00000 -0.00098 -0.00085 -0.84525 D50 1.32128 0.00050 0.00000 -0.00817 -0.00831 1.31297 D51 -0.82671 -0.00084 0.00000 -0.00881 -0.00910 -0.83581 D52 -2.87549 -0.00010 0.00000 0.00327 0.00342 -2.87207 D53 0.49168 -0.00158 0.00000 0.01410 0.01367 0.50535 D54 -1.64312 -0.00316 0.00000 0.00358 0.00241 -1.64071 D55 2.61169 -0.00025 0.00000 0.02773 0.02671 2.63840 D56 -1.60901 -0.00101 0.00000 0.01469 0.01430 -1.59471 D57 2.53937 -0.00260 0.00000 0.00416 0.00304 2.54241 D58 0.51100 0.00031 0.00000 0.02831 0.02734 0.53834 D59 2.61362 0.00004 0.00000 0.02279 0.02295 2.63657 D60 0.47882 -0.00155 0.00000 0.01227 0.01169 0.49051 D61 -1.54955 0.00136 0.00000 0.03642 0.03599 -1.51356 D62 0.52945 -0.00241 0.00000 -0.03371 -0.03232 0.49712 D63 2.78922 -0.00201 0.00000 -0.04155 -0.03909 2.75013 D64 -1.58297 -0.00123 0.00000 -0.01175 -0.00944 -1.59241 D65 1.40354 -0.00120 0.00000 -0.09098 -0.09278 1.31077 D66 -2.61987 -0.00080 0.00000 -0.09882 -0.09954 -2.71941 D67 -0.70887 -0.00002 0.00000 -0.06902 -0.06989 -0.77876 D68 -2.69876 0.00089 0.00000 0.02122 0.01800 -2.68076 D69 -0.43899 0.00129 0.00000 0.01337 0.01124 -0.42775 D70 1.47201 0.00207 0.00000 0.04317 0.04089 1.51290 D71 -3.12937 0.00449 0.00000 0.17738 0.17858 -2.95079 D72 -0.03444 0.00449 0.00000 0.18552 0.18580 0.15136 D73 0.35306 -0.00175 0.00000 -0.00605 -0.00453 0.34853 D74 -2.83519 -0.00175 0.00000 0.00209 0.00269 -2.83250 D75 2.60065 0.00069 0.00000 0.10541 0.10539 2.70604 D76 -0.58760 0.00069 0.00000 0.11355 0.11261 -0.47499 D77 2.68024 0.00359 0.00000 0.00125 0.00275 2.68299 D78 -0.49402 0.00141 0.00000 0.00164 0.00211 -0.49191 D79 0.39330 0.00263 0.00000 -0.01260 -0.01109 0.38221 D80 -2.78096 0.00045 0.00000 -0.01221 -0.01174 -2.79270 D81 -1.55554 -0.00037 0.00000 -0.05293 -0.05253 -1.60807 D82 1.55338 -0.00254 0.00000 -0.05254 -0.05318 1.50020 D83 -0.19692 -0.00126 0.00000 0.01881 0.01828 -0.17863 D84 2.97226 0.00032 0.00000 0.01787 0.01824 2.99050 D85 -0.09316 -0.00005 0.00000 -0.01219 -0.01305 -0.10622 D86 3.08423 0.00001 0.00000 -0.01877 -0.01888 3.06535 Item Value Threshold Converged? Maximum Force 0.050316 0.000450 NO RMS Force 0.005398 0.000300 NO Maximum Displacement 0.179751 0.001800 NO RMS Displacement 0.036094 0.001200 NO Predicted change in Energy=-1.706925D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.823067 0.431242 -1.166082 2 6 0 2.186194 -0.878270 -0.947868 3 6 0 2.066998 -1.407989 0.342278 4 6 0 2.325658 -0.532263 1.509871 5 6 0 1.932041 0.913340 1.259375 6 6 0 1.155131 1.119965 -0.046166 7 1 0 1.890884 -2.485734 0.487855 8 1 0 2.425730 -1.544697 -1.792247 9 1 0 1.867483 0.907476 -2.154829 10 1 0 1.848641 -0.932445 2.443054 11 1 0 3.443529 -0.581966 1.681931 12 1 0 1.301106 1.264981 2.119152 13 1 0 2.845472 1.562991 1.237066 14 1 0 1.047934 2.221306 -0.249121 15 6 0 -0.552343 -0.893016 -0.148283 16 6 0 -0.276595 0.525199 0.191528 17 6 0 -1.406857 1.252540 -0.511320 18 8 0 -2.454183 0.372759 -0.732277 19 1 0 -0.189212 -1.698816 0.482599 20 1 0 -0.461172 0.684123 1.296902 21 6 0 -1.974986 -0.953717 -0.428370 22 8 0 -2.826413 -1.831750 -0.499513 23 8 0 -1.556842 2.413213 -0.865644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376336 0.000000 3 C 2.391113 1.399745 0.000000 4 C 2.888194 2.485892 1.482254 0.000000 5 C 2.475305 2.854187 2.499570 1.519029 0.000000 6 C 1.474683 2.422623 2.715316 2.553672 1.533205 7 H 3.353930 2.175419 1.101699 2.247130 3.485776 8 H 2.158614 1.102033 2.168772 3.455289 3.949439 9 H 1.098359 2.178812 3.411265 3.963937 3.414819 10 H 3.858258 3.408113 2.164967 1.121838 2.194304 11 H 3.429820 2.929938 2.090891 1.132127 2.167738 12 H 3.429334 3.844935 3.299795 2.156621 1.122919 13 H 2.846276 3.341907 3.198967 2.175941 1.121116 14 H 2.155454 3.375094 3.815761 3.508387 2.183571 15 C 2.903816 2.852918 2.714184 3.341034 3.378844 16 C 2.502102 3.055042 3.041771 3.102898 2.483752 17 C 3.396418 4.200112 4.458106 4.604606 3.794556 18 O 4.299590 4.810889 4.976626 5.356600 4.847459 19 H 3.362226 2.891727 2.279200 2.956468 3.453469 20 H 3.368677 3.806391 3.417585 3.048175 2.404458 21 C 4.109445 4.194161 4.139794 4.736026 4.647499 22 O 5.213743 5.122145 4.983338 5.680680 5.768196 23 O 3.929664 4.985071 5.403043 5.421503 4.351738 6 7 8 9 10 6 C 0.000000 7 H 3.718544 0.000000 8 H 3.429816 2.523979 0.000000 9 H 2.235857 4.300953 2.540917 0.000000 10 H 3.299933 2.497458 4.318061 4.952392 0.000000 11 H 3.334614 2.731457 3.746021 4.407163 1.801613 12 H 2.175073 4.132412 4.945514 4.326142 2.287659 13 H 2.167996 4.226669 4.360119 3.590419 2.945383 14 H 1.125005 4.838380 4.296782 2.455510 4.223161 15 C 2.641588 2.985093 3.463557 3.622645 3.532890 16 C 1.568466 3.721759 3.939846 3.201343 3.422093 17 C 2.607245 5.084106 4.914675 3.679876 4.909251 18 O 3.749161 5.342219 5.349179 4.581088 5.504596 19 H 3.167392 2.223975 3.469380 4.240139 2.929770 20 H 2.146211 4.029232 4.779610 4.169768 3.043385 21 C 3.774105 4.258109 4.644967 4.605352 4.781804 22 O 4.977031 4.863690 5.416508 5.681204 5.596748 23 O 3.114295 6.141534 5.690739 3.956670 5.808461 11 12 13 14 15 11 H 0.000000 12 H 2.862228 0.000000 13 H 2.270775 1.803317 0.000000 14 H 4.162472 2.566588 2.423484 0.000000 15 C 4.406068 3.637786 4.415463 3.502864 0.000000 16 C 4.157696 2.598491 3.452168 2.196663 1.484197 17 C 5.630453 3.775262 4.608203 2.652028 2.337819 18 O 6.443827 4.798844 5.777656 3.989409 2.358013 19 H 3.985293 3.699114 4.518618 4.175320 1.085905 20 H 4.122853 2.029561 3.421971 2.651513 2.141083 21 C 5.826824 4.705876 5.687206 4.387590 1.451222 22 O 6.755208 5.786498 6.834490 5.612532 2.485151 23 O 6.361206 4.288976 4.952235 2.683614 3.529132 16 17 18 19 20 16 C 0.000000 17 C 1.516744 0.000000 18 O 2.370346 1.385542 0.000000 19 H 2.244682 3.343805 3.301127 0.000000 20 H 1.131891 2.118274 2.861225 2.532873 0.000000 21 C 2.335807 2.279741 1.442750 2.138697 2.819701 22 O 3.540383 3.395308 2.247797 2.817276 3.892440 23 O 2.514208 1.222785 2.233038 4.538386 2.977725 21 22 23 21 C 0.000000 22 O 1.225125 0.000000 23 O 3.420858 4.445848 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449753 -0.572911 -1.397372 2 6 0 -1.920415 0.720269 -1.375887 3 6 0 -2.136645 1.341685 -0.140422 4 6 0 -2.618932 0.530035 1.002251 5 6 0 -2.104118 -0.898674 0.967542 6 6 0 -1.031192 -1.138109 -0.101205 7 1 0 -2.055085 2.436261 -0.045592 8 1 0 -1.987263 1.310980 -2.303825 9 1 0 -1.234914 -1.115883 -2.327651 10 1 0 -2.396994 1.023238 1.985112 11 1 0 -3.746839 0.514391 0.905850 12 1 0 -1.677164 -1.148200 1.975706 13 1 0 -2.952073 -1.609417 0.786655 14 1 0 -0.823082 -2.240588 -0.184064 15 6 0 0.547175 0.975832 0.032952 16 6 0 0.271579 -0.432144 0.413074 17 6 0 1.571483 -1.125550 0.052588 18 8 0 2.595121 -0.192766 0.010094 19 1 0 0.004655 1.795098 0.495191 20 1 0 0.197554 -0.504051 1.540250 21 6 0 1.990715 1.115057 0.086368 22 8 0 2.788950 2.042662 0.143825 23 8 0 1.859907 -2.294242 -0.162290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3515266 0.6498854 0.5260794 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.0819845591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000748 -0.000794 -0.001618 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.609191098761E-03 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 -0.004159547 0.002878769 0.005056211 2 6 -0.000801246 -0.005651074 -0.001191144 3 6 -0.000755777 0.004244453 -0.008829278 4 6 -0.001115410 -0.005648240 -0.007130034 5 6 0.000109720 0.003849923 -0.000434592 6 6 -0.006522243 -0.005057830 0.001053597 7 1 0.004238608 -0.000065026 0.001897884 8 1 0.000605629 -0.000178078 -0.000491527 9 1 0.000365584 0.000067140 0.000286229 10 1 -0.002367860 0.000241692 -0.001501153 11 1 -0.000749542 -0.000739019 0.001284293 12 1 0.000603731 0.001611699 0.000187706 13 1 0.000643899 -0.000759033 -0.000516106 14 1 -0.001810159 -0.000776248 0.000492772 15 6 -0.012850087 0.007006842 0.044322370 16 6 0.013738720 0.001669242 -0.008352423 17 6 -0.005417018 -0.000597281 -0.002187428 18 8 0.003611385 -0.006615560 0.002244461 19 1 0.004314268 -0.003932029 -0.001404559 20 1 0.000209592 0.000914806 0.002032224 21 6 0.007085859 0.001055872 -0.028030436 22 8 0.000331917 0.003650959 0.000969364 23 8 0.000689975 0.002828022 0.000241567 ------------------------------------------------------------------- Cartesian Forces: Max 0.044322370 RMS 0.007449093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010927580 RMS 0.001776398 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04886 -0.01557 -0.00123 0.00427 0.00634 Eigenvalues --- 0.00875 0.01175 0.01348 0.01441 0.01779 Eigenvalues --- 0.02025 0.02367 0.02511 0.02911 0.03061 Eigenvalues --- 0.03130 0.03309 0.03607 0.03730 0.03929 Eigenvalues --- 0.04501 0.04794 0.05040 0.05186 0.05543 Eigenvalues --- 0.05777 0.06130 0.06419 0.07284 0.07545 Eigenvalues --- 0.07892 0.08969 0.09278 0.09763 0.10213 Eigenvalues --- 0.10899 0.12280 0.13712 0.15744 0.17306 Eigenvalues --- 0.17580 0.18829 0.20021 0.20380 0.22119 Eigenvalues --- 0.25343 0.30282 0.32589 0.36019 0.37691 Eigenvalues --- 0.39603 0.39610 0.39667 0.39914 0.40376 Eigenvalues --- 0.40700 0.40793 0.43487 0.44128 0.51652 Eigenvalues --- 0.60463 0.91550 0.92741 Eigenvectors required to have negative eigenvalues: R8 D71 D72 R16 D34 1 -0.70581 0.22613 0.22261 -0.20180 -0.19157 D31 D28 A31 A33 D27 1 -0.18772 -0.17591 0.12912 -0.12800 0.11938 RFO step: Lambda0=1.192874862D-03 Lambda=-1.76186213D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.03336180 RMS(Int)= 0.00371596 Iteration 2 RMS(Cart)= 0.00304908 RMS(Int)= 0.00110108 Iteration 3 RMS(Cart)= 0.00004131 RMS(Int)= 0.00110085 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00110085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60090 0.00276 0.00000 0.01632 0.01635 2.61725 R2 2.78675 -0.00372 0.00000 -0.02391 -0.02321 2.76354 R3 2.07560 -0.00021 0.00000 0.00214 0.00214 2.07774 R4 2.64514 -0.00145 0.00000 -0.01566 -0.01641 2.62873 R5 2.08254 0.00062 0.00000 0.00207 0.00207 2.08461 R6 2.80105 -0.00684 0.00000 -0.04649 -0.04543 2.75562 R7 2.08191 -0.00036 0.00000 -0.00034 -0.00034 2.08157 R8 5.12907 -0.00419 0.00000 0.21779 0.21789 5.34696 R9 2.87055 0.00324 0.00000 0.02016 0.02041 2.89095 R10 2.11997 -0.00033 0.00000 0.00189 0.00189 2.12186 R11 2.13941 -0.00051 0.00000 -0.00046 -0.00046 2.13895 R12 2.89734 -0.00144 0.00000 -0.00865 -0.00938 2.88796 R13 2.12201 0.00031 0.00000 0.00004 0.00004 2.12205 R14 2.11860 0.00010 0.00000 0.00007 0.00007 2.11867 R15 2.12595 -0.00068 0.00000 0.00276 0.00276 2.12871 R16 2.96397 -0.01093 0.00000 -0.02819 -0.02798 2.93599 R17 2.80473 -0.00159 0.00000 -0.02688 -0.02758 2.77715 R18 2.05206 0.00354 0.00000 -0.00632 -0.00632 2.04575 R19 2.74241 -0.00355 0.00000 -0.05455 -0.05361 2.68880 R20 2.86623 0.00267 0.00000 0.05422 0.05407 2.92030 R21 2.13896 0.00208 0.00000 0.00270 0.00270 2.14167 R22 2.61830 -0.00111 0.00000 -0.00278 -0.00370 2.61459 R23 2.31073 0.00253 0.00000 0.00035 0.00035 2.31107 R24 2.72640 -0.00562 0.00000 -0.01718 -0.01735 2.70905 R25 2.31515 -0.00290 0.00000 0.00085 0.00085 2.31600 A1 2.03024 0.00232 0.00000 0.02436 0.02524 2.05548 A2 2.14670 -0.00113 0.00000 -0.01758 -0.01806 2.12864 A3 2.09377 -0.00112 0.00000 -0.00671 -0.00711 2.08666 A4 2.07571 -0.00207 0.00000 0.00165 0.00105 2.07676 A5 2.10741 0.00089 0.00000 -0.01056 -0.01021 2.09721 A6 2.08963 0.00118 0.00000 0.00873 0.00899 2.09862 A7 2.08013 0.00059 0.00000 0.00610 0.00426 2.08438 A8 2.10089 0.00002 0.00000 0.00319 0.00341 2.10430 A9 1.41394 -0.00062 0.00000 -0.02634 -0.02607 1.38787 A10 2.09644 -0.00061 0.00000 -0.00236 -0.00284 2.09360 A11 1.77081 -0.00208 0.00000 -0.06040 -0.05989 1.71092 A12 1.62604 0.00273 0.00000 0.02671 0.02624 1.65229 A13 1.96832 0.00250 0.00000 0.02549 0.02645 1.99477 A14 1.95012 -0.00099 0.00000 -0.01015 -0.01030 1.93982 A15 1.84013 -0.00095 0.00000 0.00697 0.00668 1.84681 A16 1.94601 -0.00079 0.00000 -0.01362 -0.01387 1.93214 A17 1.89938 -0.00054 0.00000 -0.01162 -0.01215 1.88724 A18 1.85227 0.00067 0.00000 0.00255 0.00260 1.85487 A19 1.98229 -0.00217 0.00000 -0.00293 -0.00371 1.97857 A20 1.89372 0.00161 0.00000 0.01064 0.01130 1.90503 A21 1.92156 -0.00015 0.00000 -0.01266 -0.01283 1.90873 A22 1.90187 -0.00038 0.00000 -0.00207 -0.00192 1.89995 A23 1.89422 0.00165 0.00000 0.00900 0.00928 1.90350 A24 1.86665 -0.00049 0.00000 -0.00194 -0.00203 1.86462 A25 1.93286 -0.00036 0.00000 -0.00451 -0.00529 1.92758 A26 1.94267 0.00053 0.00000 0.00549 0.00552 1.94819 A27 1.92990 -0.00009 0.00000 0.00597 0.00552 1.93542 A28 1.91116 0.00043 0.00000 -0.00239 -0.00201 1.90915 A29 1.85709 0.00030 0.00000 0.02198 0.02329 1.88038 A30 1.88766 -0.00083 0.00000 -0.02646 -0.02693 1.86073 A31 1.53141 0.00079 0.00000 0.00604 0.00498 1.53639 A32 0.96609 -0.00167 0.00000 -0.07715 -0.07414 0.89196 A33 2.90868 -0.00203 0.00000 -0.03944 -0.03919 2.86948 A34 2.11054 0.00059 0.00000 0.02118 0.01601 2.12655 A35 1.84034 0.00136 0.00000 0.03812 0.03697 1.87730 A36 1.99205 0.00037 0.00000 0.05363 0.05194 2.04399 A37 2.09121 0.00081 0.00000 0.00057 0.00046 2.09167 A38 2.01325 0.00115 0.00000 0.05236 0.05005 2.06330 A39 1.81688 -0.00075 0.00000 -0.02403 -0.02229 1.79459 A40 1.78614 -0.00114 0.00000 -0.02323 -0.02198 1.76415 A41 1.90441 -0.00008 0.00000 0.01741 0.01599 1.92039 A42 1.83764 -0.00008 0.00000 -0.02633 -0.02531 1.81233 A43 1.90995 -0.00190 0.00000 -0.00523 -0.00540 1.90455 A44 2.31974 -0.00062 0.00000 -0.01789 -0.01785 2.30189 A45 2.05307 0.00253 0.00000 0.02352 0.02358 2.07664 A46 1.87459 0.00190 0.00000 0.00171 0.00091 1.87550 A47 1.90477 0.00058 0.00000 0.00599 0.00737 1.91214 A48 2.37816 0.00214 0.00000 0.02664 0.02597 2.40413 A49 1.99969 -0.00271 0.00000 -0.03265 -0.03332 1.96637 D1 -0.14429 0.00015 0.00000 -0.00819 -0.00807 -0.15235 D2 2.84217 0.00024 0.00000 -0.00870 -0.00847 2.83370 D3 -3.11640 -0.00021 0.00000 -0.00822 -0.00810 -3.12450 D4 -0.12995 -0.00011 0.00000 -0.00873 -0.00850 -0.13845 D5 0.84872 -0.00032 0.00000 -0.02792 -0.02745 0.82128 D6 2.97917 0.00034 0.00000 -0.03032 -0.02991 2.94926 D7 -1.20541 -0.00041 0.00000 -0.05605 -0.05653 -1.26193 D8 -2.45689 0.00001 0.00000 -0.02913 -0.02865 -2.48554 D9 -0.32644 0.00067 0.00000 -0.03153 -0.03111 -0.35755 D10 1.77216 -0.00008 0.00000 -0.05726 -0.05773 1.71444 D11 -0.60830 0.00077 0.00000 0.05223 0.05245 -0.55585 D12 2.64795 0.00083 0.00000 -0.01667 -0.01658 2.63138 D13 1.10504 -0.00200 0.00000 -0.03186 -0.03135 1.07370 D14 2.68682 0.00069 0.00000 0.05448 0.05459 2.74141 D15 -0.34011 0.00075 0.00000 -0.01442 -0.01444 -0.35455 D16 -1.88302 -0.00208 0.00000 -0.02961 -0.02920 -1.91223 D17 0.56743 -0.00137 0.00000 -0.05938 -0.05940 0.50803 D18 2.77581 -0.00124 0.00000 -0.06553 -0.06540 2.71041 D19 -1.50286 -0.00147 0.00000 -0.06353 -0.06362 -1.56648 D20 -2.68852 -0.00138 0.00000 0.00971 0.00961 -2.67891 D21 -0.48015 -0.00126 0.00000 0.00357 0.00362 -0.47653 D22 1.52437 -0.00149 0.00000 0.00557 0.00540 1.52976 D23 -0.93396 0.00039 0.00000 0.00305 0.00294 -0.93103 D24 1.27441 0.00051 0.00000 -0.00309 -0.00306 1.27135 D25 -3.00426 0.00028 0.00000 -0.00109 -0.00128 -3.00554 D26 -1.39505 0.00015 0.00000 0.02393 0.02373 -1.37132 D27 2.60657 -0.00100 0.00000 -0.04943 -0.04939 2.55718 D28 1.89865 -0.00370 0.00000 -0.11956 -0.11912 1.77953 D29 0.66689 0.00081 0.00000 0.03062 0.03153 0.69842 D30 -1.61468 -0.00034 0.00000 -0.04274 -0.04159 -1.65627 D31 -2.32260 -0.00304 0.00000 -0.11287 -0.11132 -2.43392 D32 2.78919 0.00053 0.00000 0.02399 0.02390 2.81308 D33 0.50762 -0.00062 0.00000 -0.04938 -0.04923 0.45840 D34 -0.20030 -0.00332 0.00000 -0.11951 -0.11895 -0.31925 D35 0.15904 0.00131 0.00000 0.02522 0.02524 0.18428 D36 2.27672 0.00055 0.00000 0.02826 0.02843 2.30515 D37 -1.96909 0.00081 0.00000 0.02500 0.02526 -1.94384 D38 -2.05154 0.00130 0.00000 0.02957 0.02943 -2.02210 D39 0.06615 0.00054 0.00000 0.03261 0.03262 0.09877 D40 2.10352 0.00079 0.00000 0.02934 0.02945 2.13297 D41 2.19442 0.00127 0.00000 0.04148 0.04136 2.23578 D42 -1.97108 0.00051 0.00000 0.04452 0.04454 -1.92654 D43 0.06629 0.00076 0.00000 0.04125 0.04137 0.10766 D44 -0.83028 0.00035 0.00000 0.02250 0.02309 -0.80719 D45 -2.97906 -0.00037 0.00000 0.02022 0.02104 -2.95802 D46 1.26787 0.00022 0.00000 0.04058 0.04116 1.30903 D47 -2.94340 0.00001 0.00000 0.01233 0.01250 -2.93090 D48 1.19100 -0.00072 0.00000 0.01006 0.01045 1.20145 D49 -0.84525 -0.00013 0.00000 0.03042 0.03057 -0.81468 D50 1.31297 -0.00011 0.00000 0.01084 0.01088 1.32385 D51 -0.83581 -0.00083 0.00000 0.00856 0.00882 -0.82699 D52 -2.87207 -0.00024 0.00000 0.02892 0.02895 -2.84312 D53 0.50535 0.00008 0.00000 0.03825 0.03948 0.54483 D54 -1.64071 -0.00013 0.00000 0.02037 0.02123 -1.61948 D55 2.63840 -0.00012 0.00000 0.04166 0.04241 2.68081 D56 -1.59471 0.00039 0.00000 0.02700 0.02822 -1.56649 D57 2.54241 0.00018 0.00000 0.00911 0.00997 2.55239 D58 0.53834 0.00019 0.00000 0.03040 0.03115 0.56949 D59 2.63657 0.00014 0.00000 0.03159 0.03234 2.66891 D60 0.49051 -0.00006 0.00000 0.01370 0.01408 0.50460 D61 -1.51356 -0.00006 0.00000 0.03499 0.03526 -1.47830 D62 0.49712 -0.00009 0.00000 -0.04557 -0.04700 0.45013 D63 2.75013 0.00105 0.00000 0.00550 0.00206 2.75219 D64 -1.59241 0.00041 0.00000 -0.02819 -0.03063 -1.62303 D65 1.31077 -0.00199 0.00000 -0.15539 -0.15461 1.15616 D66 -2.71941 -0.00085 0.00000 -0.10432 -0.10556 -2.82497 D67 -0.77876 -0.00149 0.00000 -0.13801 -0.13824 -0.91700 D68 -2.68076 0.00049 0.00000 -0.01801 -0.01332 -2.69408 D69 -0.42775 0.00164 0.00000 0.03307 0.03574 -0.39201 D70 1.51290 0.00100 0.00000 -0.00062 0.00305 1.51595 D71 -2.95079 0.00240 0.00000 0.12514 0.12291 -2.82788 D72 0.15136 0.00281 0.00000 0.12357 0.12254 0.27390 D73 0.34853 -0.00153 0.00000 -0.02203 -0.02511 0.32341 D74 -2.83250 -0.00112 0.00000 -0.02360 -0.02549 -2.85799 D75 2.70604 0.00083 0.00000 0.08704 0.08882 2.79485 D76 -0.47499 0.00124 0.00000 0.08548 0.08844 -0.38655 D77 2.68299 -0.00039 0.00000 -0.01539 -0.01716 2.66583 D78 -0.49191 -0.00002 0.00000 0.00034 -0.00015 -0.49206 D79 0.38221 -0.00134 0.00000 -0.03440 -0.03569 0.34652 D80 -2.79270 -0.00097 0.00000 -0.01866 -0.01868 -2.81138 D81 -1.60807 -0.00077 0.00000 -0.03478 -0.03614 -1.64421 D82 1.50020 -0.00040 0.00000 -0.01904 -0.01912 1.48108 D83 -0.17863 -0.00025 0.00000 0.01090 0.01168 -0.16695 D84 2.99050 -0.00050 0.00000 -0.00131 -0.00199 2.98852 D85 -0.10622 0.00147 0.00000 0.01403 0.01496 -0.09126 D86 3.06535 0.00105 0.00000 0.01394 0.01398 3.07934 Item Value Threshold Converged? Maximum Force 0.010928 0.000450 NO RMS Force 0.001776 0.000300 NO Maximum Displacement 0.168983 0.001800 NO RMS Displacement 0.033938 0.001200 NO Predicted change in Energy=-6.666788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.808898 0.412778 -1.142750 2 6 0 2.211027 -0.896592 -0.937713 3 6 0 2.142248 -1.429934 0.345203 4 6 0 2.343692 -0.556969 1.495740 5 6 0 1.929161 0.897072 1.262715 6 6 0 1.150009 1.104531 -0.035518 7 1 0 1.980306 -2.509101 0.495286 8 1 0 2.439107 -1.547602 -1.798556 9 1 0 1.827814 0.878275 -2.138659 10 1 0 1.842032 -0.970952 2.411011 11 1 0 3.455506 -0.576727 1.707016 12 1 0 1.297403 1.242630 2.124382 13 1 0 2.842973 1.546492 1.249103 14 1 0 1.047330 2.207931 -0.237727 15 6 0 -0.588065 -0.849537 -0.117977 16 6 0 -0.287615 0.557267 0.182640 17 6 0 -1.457231 1.270153 -0.532839 18 8 0 -2.481825 0.363733 -0.740000 19 1 0 -0.152698 -1.660831 0.451409 20 1 0 -0.472905 0.767705 1.280729 21 6 0 -1.976754 -0.937962 -0.415017 22 8 0 -2.832655 -1.811128 -0.498975 23 8 0 -1.606493 2.427240 -0.899612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384990 0.000000 3 C 2.391801 1.391064 0.000000 4 C 2.861475 2.460618 1.458213 0.000000 5 C 2.456677 2.852816 2.510417 1.529827 0.000000 6 C 1.462401 2.438074 2.748272 2.555428 1.528243 7 H 3.354089 2.169540 1.101522 2.223461 3.491931 8 H 2.161096 1.103126 2.167412 3.441344 3.950678 9 H 1.099491 2.176988 3.405330 3.941435 3.402935 10 H 3.813793 3.369813 2.137371 1.122838 2.194468 11 H 3.436801 2.940346 2.075366 1.131882 2.167767 12 H 3.409462 3.845439 3.319916 2.174504 1.122942 13 H 2.841756 3.339188 3.188599 2.175927 1.121152 14 H 2.149797 3.388544 3.843529 3.511429 2.178830 15 C 2.896382 2.917035 2.829488 3.359297 3.360562 16 C 2.484533 3.100340 3.143188 3.144762 2.489202 17 C 3.431426 4.279582 4.584505 4.679800 3.851085 18 O 4.309863 4.863164 5.077102 5.397392 4.873614 19 H 3.269412 2.846211 2.308976 2.922517 3.396354 20 H 3.347514 3.859386 3.541730 3.119970 2.405615 21 C 4.084758 4.220477 4.217362 4.739452 4.630152 22 O 5.186928 5.144667 5.060396 5.687388 5.754372 23 O 3.972665 5.061893 5.520907 5.499743 4.417909 6 7 8 9 10 6 C 0.000000 7 H 3.745595 0.000000 8 H 3.435678 2.529168 0.000000 9 H 2.221218 4.293627 2.524724 0.000000 10 H 3.282077 2.460696 4.290627 4.911144 0.000000 11 H 3.343406 2.716353 3.776865 4.422174 1.803973 12 H 2.169324 4.146781 4.947558 4.311334 2.297547 13 H 2.170646 4.214293 4.361737 3.599165 2.947785 14 H 1.126465 4.863964 4.298519 2.447587 4.213391 15 C 2.616501 3.118777 3.532054 3.592347 3.509400 16 C 1.553659 3.826725 3.973742 3.156979 3.440419 17 C 2.659410 5.211186 4.972246 3.677465 4.957211 18 O 3.772969 5.448827 5.384172 4.560043 5.514163 19 H 3.095379 2.295908 3.434038 4.132547 2.880090 20 H 2.116557 4.168048 4.829333 4.122833 3.107957 21 C 3.753990 4.353785 4.667511 4.554602 4.750858 22 O 4.957567 4.963901 5.435975 5.625071 5.570154 23 O 3.177188 6.259259 5.742329 3.965979 5.865173 11 12 13 14 15 11 H 0.000000 12 H 2.853359 0.000000 13 H 2.256754 1.802007 0.000000 14 H 4.163611 2.563962 2.423323 0.000000 15 C 4.444715 3.600045 4.402485 3.469433 0.000000 16 C 4.197692 2.598532 3.452027 2.164135 1.469604 17 C 5.706391 3.827479 4.662986 2.690604 2.328228 18 O 6.490320 4.822832 5.805938 4.013512 2.333509 19 H 3.971268 3.651262 4.460637 4.108807 1.082563 20 H 4.173923 2.017745 3.406253 2.586712 2.141287 21 C 5.843198 4.682268 5.671999 4.367283 1.422852 22 O 6.777250 5.767567 6.822180 5.592439 2.471438 23 O 6.437558 4.356656 5.019008 2.743896 3.519292 16 17 18 19 20 16 C 0.000000 17 C 1.545354 0.000000 18 O 2.388153 1.383584 0.000000 19 H 2.238391 3.355774 3.308043 0.000000 20 H 1.133321 2.123766 2.877898 2.586134 0.000000 21 C 2.333686 2.271466 1.433570 2.144857 2.836621 22 O 3.542756 3.374497 2.216122 2.847453 3.922518 23 O 2.531306 1.222968 2.247163 4.544348 2.965294 21 22 23 21 C 0.000000 22 O 1.225575 0.000000 23 O 3.420016 4.430321 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437538 -0.581793 -1.373253 2 6 0 -1.971011 0.696332 -1.372573 3 6 0 -2.247182 1.310960 -0.155602 4 6 0 -2.651409 0.495277 0.983541 5 6 0 -2.088758 -0.927262 0.970211 6 6 0 -1.011210 -1.142875 -0.091829 7 1 0 -2.204410 2.407435 -0.059350 8 1 0 -2.035388 1.270549 -2.312263 9 1 0 -1.186003 -1.106998 -2.305868 10 1 0 -2.412408 1.007613 1.953672 11 1 0 -3.780024 0.428172 0.929859 12 1 0 -1.655729 -1.161602 1.979453 13 1 0 -2.923553 -1.655576 0.797996 14 1 0 -0.783504 -2.242907 -0.175519 15 6 0 0.549920 0.950403 0.072920 16 6 0 0.290021 -0.456695 0.407980 17 6 0 1.644558 -1.104213 0.041825 18 8 0 2.620282 -0.123955 0.004935 19 1 0 -0.065828 1.752636 0.459207 20 1 0 0.224660 -0.582298 1.532422 21 6 0 1.959217 1.144633 0.098741 22 8 0 2.744741 2.084232 0.144993 23 8 0 1.960293 -2.263480 -0.186349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3602715 0.6385562 0.5185449 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.3911448439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.001665 -0.000397 -0.010830 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.321467879377E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001084803 -0.002406619 -0.003759002 2 6 -0.002377337 -0.001508495 -0.005120750 3 6 -0.005221559 -0.003006391 -0.017963808 4 6 -0.000096645 0.009531559 0.010423246 5 6 0.002047864 -0.003118276 0.002297654 6 6 -0.004252691 0.003122821 -0.000829198 7 1 0.005537412 -0.001384180 0.001260326 8 1 0.000378615 0.000207136 0.000090139 9 1 0.000262220 -0.000049279 -0.000330259 10 1 -0.001827178 0.000523854 -0.000155971 11 1 0.000029167 -0.000738724 0.001973764 12 1 0.001149769 -0.000042990 0.000756208 13 1 0.000160205 -0.000297052 -0.001204241 14 1 -0.000171249 0.000341097 -0.000201941 15 6 0.005242571 -0.000916206 0.042728457 16 6 -0.006868757 0.006787148 -0.007497235 17 6 0.009012814 -0.002662535 0.000524915 18 8 0.003390755 0.009946428 0.000531626 19 1 0.004651416 -0.004819925 -0.001726935 20 1 -0.000781026 -0.000124925 0.002464163 21 6 -0.009407907 -0.005010154 -0.026909274 22 8 -0.001345089 -0.004153057 0.001337182 23 8 -0.000598174 -0.000221238 0.001310932 ------------------------------------------------------------------- Cartesian Forces: Max 0.042728457 RMS 0.007446218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013073688 RMS 0.002348255 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04731 -0.00947 -0.00499 0.00447 0.00667 Eigenvalues --- 0.00881 0.01201 0.01349 0.01454 0.01794 Eigenvalues --- 0.02044 0.02356 0.02491 0.02909 0.03027 Eigenvalues --- 0.03122 0.03292 0.03599 0.03708 0.03928 Eigenvalues --- 0.04424 0.04750 0.05043 0.05124 0.05533 Eigenvalues --- 0.05705 0.06141 0.06411 0.07411 0.07583 Eigenvalues --- 0.07803 0.08948 0.09289 0.09728 0.10120 Eigenvalues --- 0.11020 0.12549 0.13673 0.15897 0.17483 Eigenvalues --- 0.18089 0.18899 0.20059 0.21078 0.22166 Eigenvalues --- 0.25453 0.31167 0.32687 0.36022 0.37714 Eigenvalues --- 0.39601 0.39609 0.39667 0.39913 0.40391 Eigenvalues --- 0.40721 0.40813 0.43503 0.44159 0.51870 Eigenvalues --- 0.60431 0.91727 0.92740 Eigenvectors required to have negative eigenvalues: R8 D72 D71 R16 D34 1 -0.67528 0.23825 0.23495 -0.20759 -0.20380 D31 D28 A33 D57 D27 1 -0.19475 -0.18322 -0.14032 0.13206 0.12761 RFO step: Lambda0=7.806298929D-04 Lambda=-1.62117219D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.04492664 RMS(Int)= 0.00241085 Iteration 2 RMS(Cart)= 0.00243700 RMS(Int)= 0.00075659 Iteration 3 RMS(Cart)= 0.00000922 RMS(Int)= 0.00075654 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61725 0.00010 0.00000 0.00800 0.00839 2.62564 R2 2.76354 0.00481 0.00000 -0.00006 -0.00015 2.76339 R3 2.07774 0.00028 0.00000 0.00219 0.00219 2.07993 R4 2.62873 0.00413 0.00000 0.01109 0.01155 2.64028 R5 2.08461 -0.00011 0.00000 0.00091 0.00091 2.08551 R6 2.75562 0.01211 0.00000 0.03251 0.03245 2.78807 R7 2.08157 0.00071 0.00000 0.00018 0.00018 2.08176 R8 5.34696 -0.00305 0.00000 0.21552 0.21514 5.56210 R9 2.89095 -0.00267 0.00000 -0.02321 -0.02308 2.86788 R10 2.12186 0.00050 0.00000 0.00187 0.00187 2.12373 R11 2.13895 0.00041 0.00000 -0.00072 -0.00072 2.13823 R12 2.88796 0.00408 0.00000 0.01222 0.01239 2.90035 R13 2.12205 -0.00008 0.00000 0.00061 0.00061 2.12266 R14 2.11867 -0.00003 0.00000 0.00222 0.00222 2.12089 R15 2.12871 0.00039 0.00000 0.00264 0.00264 2.13135 R16 2.93599 -0.00211 0.00000 0.03105 0.03105 2.96704 R17 2.77715 0.00302 0.00000 -0.02485 -0.02425 2.75290 R18 2.04575 0.00457 0.00000 -0.00708 -0.00708 2.03867 R19 2.68880 0.01307 0.00000 0.08286 0.08334 2.77215 R20 2.92030 -0.00925 0.00000 -0.04276 -0.04303 2.87726 R21 2.14167 0.00249 0.00000 0.00923 0.00923 2.15090 R22 2.61459 -0.00082 0.00000 -0.01301 -0.01375 2.60085 R23 2.31107 -0.00053 0.00000 0.00374 0.00374 2.31482 R24 2.70905 0.00773 0.00000 0.04828 0.04794 2.75699 R25 2.31600 0.00381 0.00000 -0.00429 -0.00429 2.31171 A1 2.05548 -0.00009 0.00000 0.00930 0.00912 2.06460 A2 2.12864 -0.00022 0.00000 -0.00668 -0.00659 2.12206 A3 2.08666 0.00041 0.00000 -0.00141 -0.00132 2.08534 A4 2.07676 -0.00014 0.00000 0.01115 0.01140 2.08816 A5 2.09721 0.00016 0.00000 -0.00997 -0.01005 2.08715 A6 2.09862 0.00006 0.00000 -0.00118 -0.00132 2.09729 A7 2.08438 0.00070 0.00000 0.00566 0.00405 2.08843 A8 2.10430 -0.00064 0.00000 0.00338 0.00371 2.10801 A9 1.38787 0.00003 0.00000 -0.03072 -0.03055 1.35732 A10 2.09360 -0.00009 0.00000 -0.00784 -0.00696 2.08664 A11 1.71092 -0.00132 0.00000 -0.05168 -0.05121 1.65970 A12 1.65229 0.00191 0.00000 0.05654 0.05621 1.70850 A13 1.99477 -0.00204 0.00000 -0.00116 -0.00142 1.99335 A14 1.93982 0.00102 0.00000 -0.00973 -0.00959 1.93024 A15 1.84681 0.00066 0.00000 0.00215 0.00217 1.84898 A16 1.93214 0.00082 0.00000 0.00609 0.00614 1.93828 A17 1.88724 0.00000 0.00000 0.00371 0.00379 1.89102 A18 1.85487 -0.00040 0.00000 -0.00080 -0.00086 1.85401 A19 1.97857 0.00189 0.00000 0.02281 0.02282 2.00140 A20 1.90503 -0.00099 0.00000 -0.00794 -0.00798 1.89705 A21 1.90873 -0.00052 0.00000 -0.00030 -0.00025 1.90848 A22 1.89995 -0.00006 0.00000 0.00041 0.00033 1.90028 A23 1.90350 -0.00076 0.00000 -0.01641 -0.01638 1.88712 A24 1.86462 0.00035 0.00000 0.00022 0.00018 1.86480 A25 1.92758 0.00114 0.00000 -0.00092 -0.00142 1.92616 A26 1.94819 -0.00024 0.00000 -0.00529 -0.00510 1.94309 A27 1.93542 0.00008 0.00000 0.01628 0.01672 1.95214 A28 1.90915 -0.00003 0.00000 -0.00074 -0.00063 1.90852 A29 1.88038 -0.00136 0.00000 0.00285 0.00266 1.88304 A30 1.86073 0.00033 0.00000 -0.01233 -0.01248 1.84826 A31 1.53639 0.00144 0.00000 0.00596 0.00595 1.54233 A32 0.89196 -0.00097 0.00000 -0.06875 -0.06676 0.82519 A33 2.86948 -0.00020 0.00000 0.00033 -0.00125 2.86823 A34 2.12655 0.00145 0.00000 0.03501 0.02813 2.15468 A35 1.87730 -0.00123 0.00000 -0.00589 -0.00757 1.86973 A36 2.04399 0.00124 0.00000 0.07513 0.07192 2.11591 A37 2.09167 -0.00122 0.00000 -0.02479 -0.02545 2.06622 A38 2.06330 -0.00301 0.00000 -0.02301 -0.02264 2.04066 A39 1.79459 0.00121 0.00000 0.02082 0.02094 1.81553 A40 1.76415 0.00377 0.00000 0.03199 0.03262 1.79677 A41 1.92039 -0.00062 0.00000 0.00277 0.00293 1.92332 A42 1.81233 -0.00015 0.00000 -0.00639 -0.00699 1.80534 A43 1.90455 0.00152 0.00000 0.00792 0.00756 1.91211 A44 2.30189 -0.00061 0.00000 -0.00842 -0.00843 2.29346 A45 2.07664 -0.00092 0.00000 0.00013 0.00014 2.07679 A46 1.87550 0.00341 0.00000 0.00965 0.00919 1.88469 A47 1.91214 -0.00736 0.00000 -0.03419 -0.03342 1.87872 A48 2.40413 0.00107 0.00000 -0.00263 -0.00302 2.40111 A49 1.96637 0.00630 0.00000 0.03682 0.03641 2.00278 D1 -0.15235 0.00049 0.00000 0.00335 0.00348 -0.14887 D2 2.83370 0.00112 0.00000 0.00327 0.00355 2.83725 D3 -3.12450 -0.00025 0.00000 -0.00476 -0.00487 -3.12937 D4 -0.13845 0.00038 0.00000 -0.00484 -0.00480 -0.14325 D5 0.82128 -0.00102 0.00000 -0.03665 -0.03696 0.78431 D6 2.94926 -0.00043 0.00000 -0.04186 -0.04222 2.90704 D7 -1.26193 -0.00012 0.00000 -0.05007 -0.05027 -1.31220 D8 -2.48554 -0.00037 0.00000 -0.02931 -0.02936 -2.51490 D9 -0.35755 0.00023 0.00000 -0.03452 -0.03461 -0.39217 D10 1.71444 0.00054 0.00000 -0.04273 -0.04266 1.67177 D11 -0.55585 0.00117 0.00000 0.04938 0.04966 -0.50620 D12 2.63138 0.00194 0.00000 0.01934 0.01949 2.65087 D13 1.07370 -0.00045 0.00000 -0.02835 -0.02799 1.04571 D14 2.74141 0.00053 0.00000 0.05026 0.05037 2.79179 D15 -0.35455 0.00130 0.00000 0.02022 0.02021 -0.33434 D16 -1.91223 -0.00109 0.00000 -0.02747 -0.02727 -1.93950 D17 0.50803 -0.00150 0.00000 -0.07134 -0.07135 0.43668 D18 2.71041 -0.00118 0.00000 -0.07216 -0.07217 2.63824 D19 -1.56648 -0.00078 0.00000 -0.07670 -0.07668 -1.64316 D20 -2.67891 -0.00228 0.00000 -0.04119 -0.04128 -2.72019 D21 -0.47653 -0.00195 0.00000 -0.04202 -0.04210 -0.51863 D22 1.52976 -0.00156 0.00000 -0.04655 -0.04661 1.48315 D23 -0.93103 -0.00086 0.00000 -0.00795 -0.00784 -0.93887 D24 1.27135 -0.00053 0.00000 -0.00878 -0.00866 1.26269 D25 -3.00554 -0.00013 0.00000 -0.01332 -0.01317 -3.01871 D26 -1.37132 -0.00018 0.00000 -0.00963 -0.01011 -1.38142 D27 2.55718 -0.00155 0.00000 -0.11527 -0.11602 2.44115 D28 1.77953 -0.00432 0.00000 -0.16184 -0.16253 1.61700 D29 0.69842 0.00072 0.00000 0.00121 0.00190 0.70032 D30 -1.65627 -0.00066 0.00000 -0.10443 -0.10402 -1.76029 D31 -2.43392 -0.00342 0.00000 -0.15100 -0.15052 -2.58444 D32 2.81308 0.00079 0.00000 -0.00406 -0.00410 2.80899 D33 0.45840 -0.00058 0.00000 -0.10970 -0.11001 0.34838 D34 -0.31925 -0.00334 0.00000 -0.15627 -0.15652 -0.47577 D35 0.18428 0.00074 0.00000 0.04033 0.04045 0.22473 D36 2.30515 0.00123 0.00000 0.05048 0.05052 2.35567 D37 -1.94384 0.00080 0.00000 0.04607 0.04611 -1.89773 D38 -2.02210 0.00030 0.00000 0.04937 0.04948 -1.97262 D39 0.09877 0.00079 0.00000 0.05952 0.05955 0.15832 D40 2.13297 0.00037 0.00000 0.05511 0.05514 2.18810 D41 2.23578 0.00034 0.00000 0.04484 0.04490 2.28067 D42 -1.92654 0.00083 0.00000 0.05498 0.05496 -1.87158 D43 0.10766 0.00040 0.00000 0.05058 0.05055 0.15821 D44 -0.80719 0.00008 0.00000 0.00668 0.00671 -0.80048 D45 -2.95802 -0.00036 0.00000 0.01444 0.01447 -2.94355 D46 1.30903 0.00001 0.00000 0.02786 0.02809 1.33713 D47 -2.93090 0.00012 0.00000 0.00130 0.00124 -2.92966 D48 1.20145 -0.00032 0.00000 0.00906 0.00901 1.21045 D49 -0.81468 0.00005 0.00000 0.02248 0.02263 -0.79205 D50 1.32385 0.00015 0.00000 0.00985 0.00976 1.33361 D51 -0.82699 -0.00029 0.00000 0.01761 0.01752 -0.80947 D52 -2.84312 0.00008 0.00000 0.03103 0.03115 -2.81197 D53 0.54483 0.00047 0.00000 -0.00246 -0.00225 0.54257 D54 -1.61948 -0.00093 0.00000 -0.00210 -0.00317 -1.62265 D55 2.68081 -0.00012 0.00000 0.00263 0.00236 2.68316 D56 -1.56649 -0.00011 0.00000 -0.01295 -0.01250 -1.57899 D57 2.55239 -0.00151 0.00000 -0.01260 -0.01341 2.53897 D58 0.56949 -0.00070 0.00000 -0.00786 -0.00789 0.56160 D59 2.66891 0.00044 0.00000 -0.00717 -0.00671 2.66220 D60 0.50460 -0.00096 0.00000 -0.00682 -0.00762 0.49698 D61 -1.47830 -0.00015 0.00000 -0.00208 -0.00210 -1.48040 D62 0.45013 0.00015 0.00000 -0.00121 -0.00146 0.44866 D63 2.75219 -0.00143 0.00000 -0.02222 -0.02211 2.73008 D64 -1.62303 -0.00009 0.00000 -0.01388 -0.01378 -1.63681 D65 1.15616 -0.00092 0.00000 -0.11976 -0.11989 1.03627 D66 -2.82497 -0.00249 0.00000 -0.14078 -0.14054 -2.96550 D67 -0.91700 -0.00115 0.00000 -0.13243 -0.13220 -1.04921 D68 -2.69408 0.00131 0.00000 0.04171 0.04146 -2.65261 D69 -0.39201 -0.00026 0.00000 0.02069 0.02081 -0.37120 D70 1.51595 0.00108 0.00000 0.02904 0.02915 1.54510 D71 -2.82788 0.00242 0.00000 0.11329 0.11383 -2.71405 D72 0.27390 0.00280 0.00000 0.11390 0.11346 0.38737 D73 0.32341 -0.00191 0.00000 -0.04628 -0.04567 0.27774 D74 -2.85799 -0.00154 0.00000 -0.04568 -0.04604 -2.90402 D75 2.79485 0.00036 0.00000 0.08975 0.09191 2.88676 D76 -0.38655 0.00073 0.00000 0.09035 0.09154 -0.29500 D77 2.66583 0.00032 0.00000 -0.01551 -0.01525 2.65058 D78 -0.49206 -0.00080 0.00000 -0.04412 -0.04432 -0.53638 D79 0.34652 0.00084 0.00000 0.00681 0.00732 0.35384 D80 -2.81138 -0.00027 0.00000 -0.02180 -0.02174 -2.83312 D81 -1.64421 0.00022 0.00000 -0.00554 -0.00529 -1.64950 D82 1.48108 -0.00090 0.00000 -0.03414 -0.03436 1.44672 D83 -0.16695 -0.00055 0.00000 -0.02218 -0.02318 -0.19013 D84 2.98852 0.00040 0.00000 0.00227 0.00185 2.99036 D85 -0.09126 0.00086 0.00000 0.04170 0.04148 -0.04978 D86 3.07934 0.00063 0.00000 0.04179 0.04232 3.12165 Item Value Threshold Converged? Maximum Force 0.013074 0.000450 NO RMS Force 0.002348 0.000300 NO Maximum Displacement 0.276006 0.001800 NO RMS Displacement 0.045817 0.001200 NO Predicted change in Energy=-8.664961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.782617 0.378924 -1.151565 2 6 0 2.236671 -0.916169 -0.934588 3 6 0 2.225655 -1.444721 0.358706 4 6 0 2.368104 -0.542492 1.517345 5 6 0 1.927071 0.885232 1.252298 6 6 0 1.131139 1.079415 -0.045545 7 1 0 2.126362 -2.529394 0.523598 8 1 0 2.462226 -1.566205 -1.797446 9 1 0 1.766486 0.823035 -2.158509 10 1 0 1.843211 -0.967011 2.415824 11 1 0 3.470912 -0.533453 1.770384 12 1 0 1.302392 1.235570 2.117606 13 1 0 2.829237 1.551605 1.211597 14 1 0 1.030410 2.181962 -0.260742 15 6 0 -0.619786 -0.842598 -0.093117 16 6 0 -0.327921 0.554155 0.200283 17 6 0 -1.455244 1.294053 -0.506788 18 8 0 -2.503961 0.431101 -0.729793 19 1 0 -0.112758 -1.668417 0.381005 20 1 0 -0.517813 0.772473 1.301097 21 6 0 -2.042422 -0.922638 -0.441921 22 8 0 -2.890661 -1.793187 -0.580142 23 8 0 -1.570662 2.467233 -0.839699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389427 0.000000 3 C 2.408918 1.397176 0.000000 4 C 2.883555 2.483725 1.475383 0.000000 5 C 2.460849 2.850153 2.513234 1.517616 0.000000 6 C 1.462324 2.448459 2.780763 2.569687 1.534800 7 H 3.373818 2.177377 1.101618 2.234670 3.497198 8 H 2.159296 1.103606 2.172491 3.470546 3.949288 9 H 1.100650 2.178046 3.419053 3.967180 3.415152 10 H 3.813329 3.373820 2.146207 1.123830 2.188979 11 H 3.495791 2.997782 2.091389 1.131501 2.159751 12 H 3.413494 3.849513 3.336182 2.158139 1.123262 13 H 2.838156 3.323726 3.173280 2.165957 1.122324 14 H 2.147168 3.392278 3.868483 3.517624 2.185132 15 C 2.895509 2.978730 2.943337 3.407513 3.358872 16 C 2.512484 3.166531 3.246745 3.194659 2.510247 17 C 3.425923 4.324157 4.668938 4.699788 3.834263 18 O 4.307594 4.932612 5.203153 5.452938 4.875343 19 H 3.183210 2.795797 2.349194 2.951890 3.382482 20 H 3.385619 3.928993 3.651119 3.178745 2.447969 21 C 4.102265 4.307365 4.373791 4.841071 4.679278 22 O 5.184990 5.213859 5.213401 5.798129 5.808813 23 O 3.962673 5.094329 5.581360 5.488897 4.371878 6 7 8 9 10 6 C 0.000000 7 H 3.786541 0.000000 8 H 3.440967 2.535307 0.000000 9 H 2.221264 4.308363 2.514536 0.000000 10 H 3.279214 2.470169 4.300449 4.912705 0.000000 11 H 3.372458 2.710364 3.848822 4.492363 1.803878 12 H 2.175531 4.170701 4.952050 4.320964 2.287528 13 H 2.164926 4.197848 4.348537 3.608028 2.960716 14 H 1.127860 4.900324 4.296547 2.447449 4.211970 15 C 2.600410 3.281303 3.595434 3.568539 3.518042 16 C 1.570091 3.954278 4.033829 3.165871 3.454908 17 C 2.635942 5.339320 5.019308 3.650971 4.953169 18 O 3.755324 5.636968 5.458217 4.520128 5.545046 19 H 3.046277 2.403180 3.374410 4.023435 2.908312 20 H 2.150976 4.300987 4.893978 4.146017 3.137333 21 C 3.773170 4.570847 4.747998 4.527894 4.823569 22 O 4.971168 5.189485 5.494247 5.569998 5.662855 23 O 3.139498 6.363399 5.783605 3.947050 5.834980 11 12 13 14 15 11 H 0.000000 12 H 2.820015 0.000000 13 H 2.251989 1.803326 0.000000 14 H 4.177918 2.574136 2.408508 0.000000 15 C 4.505776 3.591775 4.396617 3.449523 0.000000 16 C 4.251969 2.607370 3.461980 2.169647 1.456773 17 C 5.726456 3.807285 4.623414 2.650925 2.331178 18 O 6.548309 4.821118 5.785112 3.972066 2.361732 19 H 4.007644 3.667639 4.440018 4.067444 1.078817 20 H 4.223221 2.047997 3.437702 2.612087 2.136045 21 C 5.953369 4.732528 5.708682 4.371918 1.466957 22 O 6.897935 5.833773 6.864051 5.592730 2.509519 23 O 6.421379 4.303148 4.940172 2.679953 3.523710 16 17 18 19 20 16 C 0.000000 17 C 1.522582 0.000000 18 O 2.369669 1.376308 0.000000 19 H 2.240264 3.371450 3.370415 0.000000 20 H 1.138206 2.102206 2.861090 2.639808 0.000000 21 C 2.352202 2.294058 1.458937 2.226431 2.869834 22 O 3.561841 3.405415 2.262607 2.942127 3.968889 23 O 2.507157 1.224950 2.242534 4.551835 2.926382 21 22 23 21 C 0.000000 22 O 1.223303 0.000000 23 O 3.445578 4.467767 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414144 -0.512736 -1.396774 2 6 0 -2.012844 0.740438 -1.356518 3 6 0 -2.351973 1.305002 -0.124301 4 6 0 -2.688690 0.427420 1.012900 5 6 0 -2.080184 -0.960360 0.929553 6 6 0 -0.986638 -1.117470 -0.135850 7 1 0 -2.385158 2.398531 0.004762 8 1 0 -2.081316 1.341484 -2.279557 9 1 0 -1.123469 -0.982441 -2.348780 10 1 0 -2.428338 0.924628 1.986549 11 1 0 -3.815362 0.323539 1.002257 12 1 0 -1.650866 -1.226058 1.932952 13 1 0 -2.888433 -1.708384 0.713208 14 1 0 -0.746436 -2.211708 -0.266292 15 6 0 0.559586 0.956370 0.129690 16 6 0 0.323977 -0.452328 0.416472 17 6 0 1.644096 -1.104734 0.029290 18 8 0 2.640197 -0.155120 0.013828 19 1 0 -0.112119 1.745033 0.430803 20 1 0 0.265713 -0.620104 1.540736 21 6 0 2.012605 1.157784 0.118264 22 8 0 2.793951 2.098835 0.138073 23 8 0 1.932231 -2.271320 -0.208525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3549973 0.6251545 0.5094055 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.6435448215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.011731 -0.000555 -0.001134 Ang= -1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.618848767061E-02 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000752448 -0.002488616 0.001232455 2 6 -0.003851753 -0.005016944 0.007328250 3 6 -0.004024127 0.010470012 -0.017269693 4 6 0.000407834 -0.005032186 -0.002192075 5 6 -0.002811871 0.004188457 -0.001502967 6 6 -0.003443285 -0.000468275 0.003467672 7 1 0.005934115 0.000364711 0.000864325 8 1 0.000684403 0.000200171 0.000899810 9 1 0.000167802 -0.000319363 0.000455542 10 1 -0.001645432 0.000398469 -0.001034376 11 1 -0.000386721 -0.001066485 0.001562973 12 1 0.000478887 0.000826849 0.000054883 13 1 0.000073311 -0.000223209 -0.000788168 14 1 -0.000273927 -0.000622631 0.000385120 15 6 -0.035545954 -0.004405984 0.024896119 16 6 0.011364487 0.004486515 -0.001586400 17 6 0.001995522 0.002561571 -0.001250372 18 8 -0.000000915 -0.014966218 0.000323758 19 1 0.000013085 -0.004689295 -0.002359793 20 1 0.003998204 -0.000051532 0.000478702 21 6 0.026919961 0.011144675 -0.015379799 22 8 0.002058045 0.005762372 0.001340702 23 8 -0.001359222 -0.001053063 0.000073330 ------------------------------------------------------------------- Cartesian Forces: Max 0.035545954 RMS 0.007725273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025492490 RMS 0.002938254 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 --- -0.04554 -0.01514 -0.00528 0.00453 0.00663 Eigenvalues --- 0.00882 0.01207 0.01347 0.01444 0.01790 Eigenvalues --- 0.02040 0.02352 0.02476 0.02926 0.02991 Eigenvalues --- 0.03106 0.03244 0.03588 0.03694 0.03928 Eigenvalues --- 0.04346 0.04711 0.04978 0.05038 0.05512 Eigenvalues --- 0.05633 0.06125 0.06405 0.07479 0.07697 Eigenvalues --- 0.07837 0.08997 0.09296 0.09668 0.10098 Eigenvalues --- 0.11434 0.12703 0.13608 0.16214 0.17418 Eigenvalues --- 0.18097 0.19118 0.20133 0.21727 0.23044 Eigenvalues --- 0.25511 0.31397 0.33536 0.35990 0.37709 Eigenvalues --- 0.39591 0.39606 0.39666 0.39917 0.40401 Eigenvalues --- 0.40761 0.40848 0.43501 0.44171 0.51949 Eigenvalues --- 0.60322 0.91954 0.92777 Eigenvectors required to have negative eigenvalues: R8 D72 D71 D34 D31 1 -0.63367 0.25861 0.25118 -0.23506 -0.22164 D28 R16 A33 D57 A31 1 -0.21170 -0.20016 -0.14317 0.13591 0.12584 RFO step: Lambda0=9.787279524D-04 Lambda=-2.35106691D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.02712179 RMS(Int)= 0.00258753 Iteration 2 RMS(Cart)= 0.00401694 RMS(Int)= 0.00060548 Iteration 3 RMS(Cart)= 0.00000872 RMS(Int)= 0.00060543 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00060543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62564 -0.00117 0.00000 0.00420 0.00386 2.62949 R2 2.76339 -0.00084 0.00000 0.00018 0.00030 2.76369 R3 2.07993 -0.00055 0.00000 0.00007 0.00007 2.08000 R4 2.64028 -0.01014 0.00000 -0.04723 -0.04766 2.59262 R5 2.08551 -0.00068 0.00000 0.00167 0.00167 2.08718 R6 2.78807 -0.00208 0.00000 0.01342 0.01364 2.80170 R7 2.08176 -0.00076 0.00000 0.00114 0.00114 2.08290 R8 5.56210 -0.00285 0.00000 0.23100 0.23086 5.79296 R9 2.86788 0.00321 0.00000 -0.00157 -0.00163 2.86625 R10 2.12373 -0.00021 0.00000 -0.00040 -0.00040 2.12333 R11 2.13823 -0.00004 0.00000 -0.00033 -0.00033 2.13790 R12 2.90035 -0.00401 0.00000 -0.00598 -0.00617 2.89419 R13 2.12266 0.00003 0.00000 0.00098 0.00098 2.12364 R14 2.12089 -0.00005 0.00000 0.00093 0.00093 2.12182 R15 2.13135 -0.00066 0.00000 0.00164 0.00164 2.13299 R16 2.96704 -0.00900 0.00000 0.00902 0.00957 2.97661 R17 2.75290 0.00224 0.00000 0.00227 0.00363 2.75654 R18 2.03867 0.00256 0.00000 0.00388 0.00388 2.04255 R19 2.77215 -0.02549 0.00000 -0.12430 -0.12371 2.64844 R20 2.87726 0.00003 0.00000 0.02223 0.02210 2.89936 R21 2.15090 -0.00021 0.00000 -0.00382 -0.00382 2.14708 R22 2.60085 0.00199 0.00000 0.00787 0.00693 2.60778 R23 2.31482 -0.00090 0.00000 -0.00313 -0.00313 2.31169 R24 2.75699 -0.01167 0.00000 -0.00728 -0.00782 2.74917 R25 2.31171 -0.00568 0.00000 0.00314 0.00314 2.31485 A1 2.06460 0.00053 0.00000 -0.00017 -0.00008 2.06452 A2 2.12206 -0.00048 0.00000 -0.00319 -0.00321 2.11884 A3 2.08534 0.00001 0.00000 0.00339 0.00334 2.08868 A4 2.08816 0.00072 0.00000 0.01348 0.01296 2.10112 A5 2.08715 0.00037 0.00000 -0.00848 -0.00828 2.07887 A6 2.09729 -0.00096 0.00000 -0.00286 -0.00266 2.09464 A7 2.08843 0.00125 0.00000 0.01903 0.01858 2.10701 A8 2.10801 -0.00039 0.00000 -0.01054 -0.01030 2.09771 A9 1.35732 0.00031 0.00000 -0.02154 -0.02122 1.33610 A10 2.08664 -0.00088 0.00000 -0.00827 -0.00818 2.07846 A11 1.65970 -0.00068 0.00000 -0.02609 -0.02577 1.63393 A12 1.70850 0.00155 0.00000 0.03494 0.03495 1.74345 A13 1.99335 0.00051 0.00000 -0.00694 -0.00702 1.98632 A14 1.93024 -0.00025 0.00000 -0.00135 -0.00132 1.92891 A15 1.84898 -0.00019 0.00000 -0.00005 0.00000 1.84898 A16 1.93828 0.00021 0.00000 0.00531 0.00526 1.94354 A17 1.89102 -0.00040 0.00000 0.00341 0.00349 1.89451 A18 1.85401 0.00007 0.00000 -0.00005 -0.00008 1.85393 A19 2.00140 -0.00214 0.00000 0.01109 0.01054 2.01193 A20 1.89705 0.00158 0.00000 -0.00821 -0.00801 1.88904 A21 1.90848 0.00006 0.00000 0.00510 0.00522 1.91370 A22 1.90028 0.00022 0.00000 0.00229 0.00248 1.90276 A23 1.88712 0.00073 0.00000 -0.00633 -0.00623 1.88089 A24 1.86480 -0.00037 0.00000 -0.00497 -0.00505 1.85976 A25 1.92616 0.00046 0.00000 0.00944 0.00906 1.93522 A26 1.94309 0.00088 0.00000 -0.00301 -0.00309 1.94000 A27 1.95214 -0.00144 0.00000 -0.00593 -0.00570 1.94645 A28 1.90852 -0.00023 0.00000 -0.00608 -0.00593 1.90259 A29 1.88304 0.00004 0.00000 0.00115 0.00159 1.88463 A30 1.84826 0.00026 0.00000 0.00415 0.00382 1.85207 A31 1.54233 -0.00269 0.00000 -0.04448 -0.04460 1.49773 A32 0.82519 0.00202 0.00000 -0.02597 -0.02484 0.80035 A33 2.86823 -0.00196 0.00000 -0.01576 -0.01651 2.85173 A34 2.15468 0.00020 0.00000 -0.01042 -0.01471 2.13997 A35 1.86973 0.00448 0.00000 0.05553 0.05424 1.92396 A36 2.11591 -0.00322 0.00000 0.01862 0.01701 2.13292 A37 2.06622 0.00322 0.00000 0.03226 0.03238 2.09860 A38 2.04066 0.00204 0.00000 0.00427 0.00313 2.04379 A39 1.81553 -0.00263 0.00000 -0.02830 -0.02797 1.78755 A40 1.79677 -0.00518 0.00000 -0.04293 -0.04164 1.75513 A41 1.92332 0.00045 0.00000 0.00510 0.00512 1.92844 A42 1.80534 0.00227 0.00000 0.03305 0.03306 1.83840 A43 1.91211 -0.00350 0.00000 -0.00437 -0.00454 1.90757 A44 2.29346 0.00335 0.00000 0.01133 0.01139 2.30485 A45 2.07679 0.00019 0.00000 -0.00647 -0.00644 2.07035 A46 1.88469 -0.00030 0.00000 -0.00537 -0.00614 1.87856 A47 1.87872 0.00510 0.00000 0.00259 0.00356 1.88228 A48 2.40111 0.00016 0.00000 0.02399 0.02351 2.42462 A49 2.00278 -0.00526 0.00000 -0.02680 -0.02729 1.97548 D1 -0.14887 0.00034 0.00000 -0.00967 -0.00961 -0.15849 D2 2.83725 0.00117 0.00000 0.00565 0.00567 2.84291 D3 -3.12937 -0.00011 0.00000 -0.01024 -0.01027 -3.13964 D4 -0.14325 0.00072 0.00000 0.00508 0.00500 -0.13824 D5 0.78431 -0.00051 0.00000 -0.03043 -0.03038 0.75394 D6 2.90704 0.00010 0.00000 -0.03370 -0.03379 2.87326 D7 -1.31220 0.00007 0.00000 -0.03437 -0.03475 -1.34695 D8 -2.51490 -0.00012 0.00000 -0.03050 -0.03034 -2.54524 D9 -0.39217 0.00050 0.00000 -0.03376 -0.03375 -0.42592 D10 1.67177 0.00046 0.00000 -0.03444 -0.03471 1.63706 D11 -0.50620 0.00102 0.00000 0.04745 0.04769 -0.45851 D12 2.65087 0.00221 0.00000 0.03079 0.03082 2.68169 D13 1.04571 0.00011 0.00000 0.00016 -0.00011 1.04560 D14 2.79179 0.00006 0.00000 0.03254 0.03276 2.82454 D15 -0.33434 0.00125 0.00000 0.01588 0.01589 -0.31844 D16 -1.93950 -0.00084 0.00000 -0.01476 -0.01504 -1.95453 D17 0.43668 -0.00110 0.00000 -0.04330 -0.04345 0.39324 D18 2.63824 -0.00062 0.00000 -0.04275 -0.04298 2.59526 D19 -1.64316 -0.00076 0.00000 -0.04350 -0.04372 -1.68688 D20 -2.72019 -0.00227 0.00000 -0.02687 -0.02679 -2.74698 D21 -0.51863 -0.00179 0.00000 -0.02632 -0.02633 -0.54496 D22 1.48315 -0.00194 0.00000 -0.02707 -0.02706 1.45609 D23 -0.93887 -0.00105 0.00000 -0.00342 -0.00303 -0.94190 D24 1.26269 -0.00057 0.00000 -0.00286 -0.00257 1.26012 D25 -3.01871 -0.00071 0.00000 -0.00361 -0.00330 -3.02202 D26 -1.38142 0.00061 0.00000 -0.00080 -0.00126 -1.38268 D27 2.44115 -0.00139 0.00000 -0.07957 -0.08001 2.36114 D28 1.61700 -0.00297 0.00000 -0.11239 -0.11201 1.50499 D29 0.70032 0.00202 0.00000 0.02427 0.02440 0.72472 D30 -1.76029 0.00002 0.00000 -0.05450 -0.05435 -1.81464 D31 -2.58444 -0.00156 0.00000 -0.08732 -0.08635 -2.67079 D32 2.80899 0.00126 0.00000 0.01670 0.01647 2.82546 D33 0.34838 -0.00074 0.00000 -0.06207 -0.06229 0.28609 D34 -0.47577 -0.00232 0.00000 -0.09489 -0.09429 -0.57006 D35 0.22473 0.00050 0.00000 0.00674 0.00667 0.23141 D36 2.35567 0.00051 0.00000 0.01114 0.01105 2.36672 D37 -1.89773 0.00099 0.00000 0.00342 0.00341 -1.89432 D38 -1.97262 0.00026 0.00000 0.00971 0.00972 -1.96290 D39 0.15832 0.00027 0.00000 0.01410 0.01410 0.17241 D40 2.18810 0.00075 0.00000 0.00639 0.00645 2.19456 D41 2.28067 0.00030 0.00000 0.00477 0.00475 2.28542 D42 -1.87158 0.00031 0.00000 0.00916 0.00913 -1.86245 D43 0.15821 0.00078 0.00000 0.00145 0.00148 0.15969 D44 -0.80048 0.00174 0.00000 0.03091 0.03080 -0.76968 D45 -2.94355 0.00048 0.00000 0.03255 0.03271 -2.91084 D46 1.33713 0.00028 0.00000 0.03018 0.03044 1.36756 D47 -2.92966 0.00100 0.00000 0.03220 0.03203 -2.89762 D48 1.21045 -0.00026 0.00000 0.03383 0.03395 1.24440 D49 -0.79205 -0.00047 0.00000 0.03147 0.03167 -0.76038 D50 1.33361 0.00091 0.00000 0.04027 0.04002 1.37363 D51 -0.80947 -0.00034 0.00000 0.04190 0.04193 -0.76753 D52 -2.81197 -0.00055 0.00000 0.03954 0.03966 -2.77231 D53 0.54257 -0.00151 0.00000 -0.00368 -0.00315 0.53942 D54 -1.62265 0.00107 0.00000 0.02490 0.02481 -1.59784 D55 2.68316 -0.00097 0.00000 0.00103 0.00141 2.68458 D56 -1.57899 -0.00122 0.00000 -0.01250 -0.01193 -1.59092 D57 2.53897 0.00136 0.00000 0.01607 0.01603 2.55500 D58 0.56160 -0.00068 0.00000 -0.00779 -0.00737 0.55424 D59 2.66220 -0.00110 0.00000 -0.00813 -0.00778 2.65442 D60 0.49698 0.00148 0.00000 0.02045 0.02018 0.51716 D61 -1.48040 -0.00056 0.00000 -0.00342 -0.00321 -1.48361 D62 0.44866 -0.00060 0.00000 -0.01278 -0.01299 0.43567 D63 2.73008 -0.00004 0.00000 -0.02124 -0.02247 2.70761 D64 -1.63681 0.00024 0.00000 -0.00230 -0.00310 -1.63991 D65 1.03627 -0.00091 0.00000 -0.09809 -0.09698 0.93928 D66 -2.96550 -0.00035 0.00000 -0.10655 -0.10646 -3.07197 D67 -1.04921 -0.00007 0.00000 -0.08761 -0.08709 -1.13630 D68 -2.65261 0.00074 0.00000 0.02140 0.02329 -2.62932 D69 -0.37120 0.00130 0.00000 0.01295 0.01381 -0.35739 D70 1.54510 0.00158 0.00000 0.03188 0.03318 1.57828 D71 -2.71405 0.00302 0.00000 0.10143 0.10138 -2.61267 D72 0.38737 0.00272 0.00000 0.09295 0.09293 0.48029 D73 0.27774 -0.00092 0.00000 -0.01780 -0.01911 0.25863 D74 -2.90402 -0.00122 0.00000 -0.02628 -0.02756 -2.93159 D75 2.88676 0.00191 0.00000 0.08706 0.08848 2.97524 D76 -0.29500 0.00160 0.00000 0.07858 0.08003 -0.21498 D77 2.65058 -0.00118 0.00000 -0.00294 -0.00255 2.64803 D78 -0.53638 -0.00005 0.00000 0.01001 0.01040 -0.52599 D79 0.35384 -0.00251 0.00000 -0.01193 -0.01205 0.34179 D80 -2.83312 -0.00138 0.00000 0.00101 0.00090 -2.83222 D81 -1.64950 -0.00191 0.00000 -0.01366 -0.01335 -1.66285 D82 1.44672 -0.00078 0.00000 -0.00071 -0.00040 1.44632 D83 -0.19013 -0.00065 0.00000 -0.01570 -0.01516 -0.20529 D84 2.99036 -0.00173 0.00000 -0.02733 -0.02664 2.96372 D85 -0.04978 0.00114 0.00000 0.02471 0.02511 -0.02467 D86 3.12165 0.00129 0.00000 0.02986 0.03003 -3.13150 Item Value Threshold Converged? Maximum Force 0.025492 0.000450 NO RMS Force 0.002938 0.000300 NO Maximum Displacement 0.184369 0.001800 NO RMS Displacement 0.029085 0.001200 NO Predicted change in Energy=-7.857361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.766247 0.362994 -1.146327 2 6 0 2.238377 -0.926536 -0.921858 3 6 0 2.278168 -1.439381 0.350019 4 6 0 2.392435 -0.542581 1.525089 5 6 0 1.924976 0.875877 1.260504 6 6 0 1.132620 1.072271 -0.035339 7 1 0 2.223926 -2.528516 0.510446 8 1 0 2.453800 -1.578109 -1.787271 9 1 0 1.725292 0.790394 -2.159817 10 1 0 1.866856 -0.987737 2.412850 11 1 0 3.492080 -0.515658 1.789587 12 1 0 1.293451 1.205845 2.129518 13 1 0 2.810536 1.565424 1.228476 14 1 0 1.049640 2.176951 -0.251720 15 6 0 -0.693885 -0.821261 -0.076742 16 6 0 -0.337483 0.563492 0.211754 17 6 0 -1.465197 1.302515 -0.520439 18 8 0 -2.517008 0.434604 -0.732002 19 1 0 -0.151076 -1.660377 0.334996 20 1 0 -0.493587 0.793115 1.313491 21 6 0 -2.046088 -0.909327 -0.434480 22 8 0 -2.903111 -1.768588 -0.600988 23 8 0 -1.579703 2.463062 -0.889856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391467 0.000000 3 C 2.397847 1.371956 0.000000 4 C 2.889401 2.481674 1.482598 0.000000 5 C 2.465985 2.847739 2.512797 1.516755 0.000000 6 C 1.462482 2.450275 2.787325 2.574843 1.531538 7 H 3.363807 2.148963 1.102222 2.236477 3.498835 8 H 2.156715 1.104488 2.148976 3.470995 3.948498 9 H 1.100686 2.177992 3.402477 3.974976 3.427212 10 H 3.808193 3.355898 2.151379 1.123618 2.191879 11 H 3.517118 3.015382 2.097428 1.131328 2.161507 12 H 3.415420 3.840681 3.336691 2.151766 1.123783 13 H 2.859382 3.340834 3.175525 2.169441 1.122817 14 H 2.145760 3.390253 3.866424 3.515111 2.178493 15 C 2.932357 3.053434 3.065501 3.488394 3.395134 16 C 2.512024 3.184386 3.297309 3.225012 2.513201 17 C 3.422961 4.341229 4.721067 4.740242 3.853187 18 O 4.303843 4.949993 5.260826 5.491082 4.888355 19 H 3.156656 2.797801 2.439321 3.022455 3.405750 20 H 3.367871 3.926527 3.687132 3.187159 2.420558 21 C 4.081596 4.312131 4.426690 4.865686 4.672181 22 O 5.161777 5.219857 5.278109 5.836617 5.811090 23 O 3.958717 5.105696 5.625790 5.535678 4.407491 6 7 8 9 10 6 C 0.000000 7 H 3.801907 0.000000 8 H 3.440828 2.497122 0.000000 9 H 2.223539 4.288835 2.505858 0.000000 10 H 3.282737 2.473993 4.281829 4.908266 0.000000 11 H 3.379190 2.701113 3.873079 4.519415 1.803515 12 H 2.174928 4.175240 4.943485 4.330991 2.284923 13 H 2.157737 4.197621 4.370788 3.641285 2.968485 14 H 1.128727 4.909304 4.293025 2.453544 4.216992 15 C 2.631216 3.431199 3.661509 3.576178 3.575357 16 C 1.575155 4.026232 4.046458 3.151329 3.479978 17 C 2.652732 5.417486 5.026072 3.623402 4.995199 18 O 3.769846 5.727146 5.465669 4.490250 5.579552 19 H 3.041774 2.534774 3.360977 3.968769 2.973545 20 H 2.131154 4.366118 4.891269 4.121565 3.154634 21 C 3.766992 4.663440 4.746189 4.482092 4.839894 22 O 4.967651 5.300875 5.489995 5.513660 5.696098 23 O 3.165626 6.429952 5.779755 3.915815 5.890216 11 12 13 14 15 11 H 0.000000 12 H 2.813023 0.000000 13 H 2.260587 1.800755 0.000000 14 H 4.169244 2.583173 2.380273 0.000000 15 C 4.593352 3.595309 4.436307 3.472718 0.000000 16 C 4.280149 2.598150 3.456532 2.177652 1.458696 17 C 5.763382 3.826454 4.627063 2.676051 2.302654 18 O 6.585632 4.827287 5.788346 3.998427 2.308752 19 H 4.086416 3.677253 4.469367 4.063378 1.080873 20 H 4.221978 2.007424 3.394248 2.597390 2.139877 21 C 5.981033 4.711747 5.698825 4.375162 1.401494 22 O 6.941408 5.823576 6.863551 5.595847 2.460273 23 O 6.463371 4.353415 4.956538 2.720757 3.497514 16 17 18 19 20 16 C 0.000000 17 C 1.534275 0.000000 18 O 2.378574 1.379977 0.000000 19 H 2.235068 3.352225 3.335425 0.000000 20 H 1.136186 2.137010 2.899448 2.663529 0.000000 21 C 2.346518 2.288465 1.454797 2.178817 2.892053 22 O 3.561122 3.392014 2.240601 2.908861 4.004167 23 O 2.522899 1.223294 2.240112 4.532547 2.970371 21 22 23 21 C 0.000000 22 O 1.224966 0.000000 23 O 3.434806 4.443165 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397015 -0.503133 -1.392894 2 6 0 -2.022708 0.739078 -1.352864 3 6 0 -2.413109 1.281153 -0.154529 4 6 0 -2.726077 0.410973 1.004322 5 6 0 -2.083710 -0.961074 0.930858 6 6 0 -0.988513 -1.114476 -0.128679 7 1 0 -2.496732 2.374394 -0.041724 8 1 0 -2.080955 1.341402 -2.276825 9 1 0 -1.075311 -0.952809 -2.344634 10 1 0 -2.471569 0.930908 1.967344 11 1 0 -3.850104 0.282678 1.001887 12 1 0 -1.652947 -1.202166 1.940414 13 1 0 -2.870189 -1.735619 0.725313 14 1 0 -0.757411 -2.211159 -0.262478 15 6 0 0.617326 0.948825 0.166903 16 6 0 0.327338 -0.455734 0.433202 17 6 0 1.659565 -1.099728 0.027688 18 8 0 2.649382 -0.138168 0.027153 19 1 0 -0.081443 1.741301 0.394915 20 1 0 0.233635 -0.637562 1.550823 21 6 0 2.002413 1.160336 0.135564 22 8 0 2.793902 2.095258 0.133052 23 8 0 1.962960 -2.253177 -0.244262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3655975 0.6170074 0.5056270 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3306312956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001448 0.001164 -0.002532 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.833683901647E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004287416 0.003285521 0.003386138 2 6 -0.001457924 -0.000469864 -0.011647838 3 6 -0.003593220 0.002349892 0.008910119 4 6 0.001258303 -0.007246720 -0.007388061 5 6 -0.001576341 0.004262320 0.000885871 6 6 -0.003921770 -0.003322729 -0.001639331 7 1 0.006003498 -0.000137779 0.002273848 8 1 0.000172765 0.000060977 -0.000385975 9 1 -0.000149602 0.000067168 0.000156306 10 1 -0.001834249 0.000496810 -0.001354338 11 1 -0.000728020 -0.000941500 0.001399288 12 1 0.000305753 0.001313403 0.000052692 13 1 0.000638350 -0.000849194 -0.000570293 14 1 -0.001614886 -0.001151320 0.000204698 15 6 0.025698851 -0.008924639 0.037732035 16 6 0.002696099 0.007646399 -0.006143620 17 6 0.000483661 -0.000117941 0.002210729 18 8 0.000298188 -0.000731899 -0.001459126 19 1 0.002607882 -0.004343745 -0.001823261 20 1 0.000618936 -0.000022852 -0.000422405 21 6 -0.019807610 0.007575998 -0.025663081 22 8 -0.002172175 -0.001085500 0.001069860 23 8 0.000360925 0.002287191 0.000215747 ------------------------------------------------------------------- Cartesian Forces: Max 0.037732035 RMS 0.007536134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025093186 RMS 0.002762009 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04370 -0.02202 -0.00595 0.00456 0.00673 Eigenvalues --- 0.00881 0.01211 0.01343 0.01444 0.01787 Eigenvalues --- 0.02044 0.02284 0.02468 0.02902 0.02967 Eigenvalues --- 0.03087 0.03218 0.03586 0.03681 0.03939 Eigenvalues --- 0.04257 0.04612 0.04884 0.04984 0.05547 Eigenvalues --- 0.05655 0.06109 0.06415 0.07468 0.07590 Eigenvalues --- 0.08371 0.09171 0.09314 0.09715 0.10091 Eigenvalues --- 0.12163 0.13048 0.13705 0.16721 0.17392 Eigenvalues --- 0.18302 0.19256 0.20745 0.21760 0.24451 Eigenvalues --- 0.26254 0.31368 0.34829 0.36386 0.37877 Eigenvalues --- 0.39579 0.39605 0.39666 0.39943 0.40424 Eigenvalues --- 0.40822 0.40895 0.43499 0.44170 0.52127 Eigenvalues --- 0.60436 0.92091 0.92964 Eigenvectors required to have negative eigenvalues: R8 D72 D71 D34 D31 1 0.57051 -0.28474 -0.27415 0.26772 0.24764 D28 R16 A33 D57 D54 1 0.24497 0.19531 0.15153 -0.14165 -0.12588 RFO step: Lambda0=1.574283632D-03 Lambda=-2.52501550D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.04469542 RMS(Int)= 0.00329105 Iteration 2 RMS(Cart)= 0.00486559 RMS(Int)= 0.00065178 Iteration 3 RMS(Cart)= 0.00000983 RMS(Int)= 0.00065171 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00065171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62949 0.00270 0.00000 0.01310 0.01394 2.64343 R2 2.76369 -0.00306 0.00000 -0.03663 -0.03708 2.72661 R3 2.08000 -0.00011 0.00000 0.00198 0.00198 2.08198 R4 2.59262 0.01068 0.00000 0.03328 0.03453 2.62715 R5 2.08718 0.00030 0.00000 -0.00008 -0.00008 2.08710 R6 2.80170 -0.00714 0.00000 -0.05761 -0.05779 2.74391 R7 2.08290 0.00017 0.00000 0.00011 0.00011 2.08300 R8 5.79296 -0.00472 0.00000 0.23769 0.23669 6.02964 R9 2.86625 0.00557 0.00000 0.03159 0.03214 2.89839 R10 2.12333 -0.00041 0.00000 0.00140 0.00140 2.12473 R11 2.13790 -0.00040 0.00000 0.00023 0.00023 2.13813 R12 2.89419 0.00052 0.00000 0.00524 0.00595 2.90014 R13 2.12364 0.00025 0.00000 0.00039 0.00039 2.12403 R14 2.12182 0.00000 0.00000 -0.00063 -0.00063 2.12119 R15 2.13299 -0.00105 0.00000 0.00147 0.00147 2.13445 R16 2.97661 -0.00837 0.00000 0.00239 0.00239 2.97901 R17 2.75654 0.00160 0.00000 -0.01856 -0.01909 2.73745 R18 2.04255 0.00399 0.00000 -0.00345 -0.00345 2.03910 R19 2.64844 0.02509 0.00000 0.09144 0.09112 2.73957 R20 2.89936 0.00029 0.00000 -0.00277 -0.00266 2.89670 R21 2.14708 -0.00050 0.00000 -0.00050 -0.00050 2.14658 R22 2.60778 0.00256 0.00000 -0.01075 -0.01048 2.59730 R23 2.31169 0.00207 0.00000 0.00216 0.00216 2.31385 R24 2.74917 0.00023 0.00000 -0.03182 -0.03187 2.71730 R25 2.31485 0.00214 0.00000 -0.00155 -0.00155 2.31330 A1 2.06452 0.00223 0.00000 0.00972 0.00896 2.07349 A2 2.11884 -0.00084 0.00000 -0.00710 -0.00675 2.11209 A3 2.08868 -0.00129 0.00000 -0.00119 -0.00082 2.08786 A4 2.10112 -0.00202 0.00000 0.01235 0.01321 2.11433 A5 2.07887 0.00078 0.00000 -0.00785 -0.00826 2.07061 A6 2.09464 0.00125 0.00000 -0.00336 -0.00383 2.09080 A7 2.10701 -0.00073 0.00000 -0.00109 -0.00290 2.10411 A8 2.09771 0.00074 0.00000 -0.01061 -0.00957 2.08814 A9 1.33610 -0.00208 0.00000 -0.05518 -0.05484 1.28126 A10 2.07846 -0.00001 0.00000 0.01167 0.01221 2.09067 A11 1.63393 -0.00130 0.00000 -0.02569 -0.02580 1.60813 A12 1.74345 0.00344 0.00000 0.05968 0.05926 1.80270 A13 1.98632 0.00187 0.00000 0.01239 0.01206 1.99838 A14 1.92891 -0.00073 0.00000 0.00048 0.00080 1.92971 A15 1.84898 -0.00051 0.00000 0.00647 0.00642 1.85540 A16 1.94354 -0.00057 0.00000 -0.01115 -0.01114 1.93239 A17 1.89451 -0.00053 0.00000 -0.00894 -0.00886 1.88565 A18 1.85393 0.00039 0.00000 0.00065 0.00052 1.85445 A19 2.01193 -0.00037 0.00000 0.00557 0.00630 2.01823 A20 1.88904 0.00107 0.00000 0.00379 0.00375 1.89278 A21 1.91370 -0.00076 0.00000 -0.01263 -0.01303 1.90068 A22 1.90276 -0.00062 0.00000 -0.00534 -0.00573 1.89703 A23 1.88089 0.00077 0.00000 0.00799 0.00796 1.88885 A24 1.85976 -0.00008 0.00000 0.00020 0.00032 1.86007 A25 1.93522 0.00020 0.00000 0.00458 0.00387 1.93909 A26 1.94000 -0.00023 0.00000 0.00471 0.00514 1.94514 A27 1.94645 0.00052 0.00000 -0.00110 -0.00079 1.94566 A28 1.90259 0.00097 0.00000 -0.00261 -0.00253 1.90005 A29 1.88463 -0.00045 0.00000 0.01280 0.01272 1.89735 A30 1.85207 -0.00104 0.00000 -0.01912 -0.01925 1.83282 A31 1.49773 0.00281 0.00000 -0.01572 -0.01529 1.48244 A32 0.80035 -0.00080 0.00000 -0.02135 -0.02003 0.78032 A33 2.85173 0.00170 0.00000 0.03808 0.03699 2.88872 A34 2.13997 0.00265 0.00000 0.01873 0.01533 2.15530 A35 1.92396 -0.00470 0.00000 -0.02703 -0.02644 1.89752 A36 2.13292 0.00241 0.00000 0.04591 0.04426 2.17718 A37 2.09860 -0.00208 0.00000 -0.00314 -0.00415 2.09445 A38 2.04379 -0.00097 0.00000 -0.00803 -0.00629 2.03749 A39 1.78755 0.00104 0.00000 -0.01181 -0.01240 1.77516 A40 1.75513 0.00330 0.00000 0.01828 0.01797 1.77309 A41 1.92844 -0.00042 0.00000 0.00094 0.00148 1.92992 A42 1.83840 -0.00098 0.00000 0.00480 0.00428 1.84268 A43 1.90757 0.00231 0.00000 0.00839 0.00834 1.91591 A44 2.30485 -0.00216 0.00000 -0.00224 -0.00224 2.30261 A45 2.07035 -0.00015 0.00000 -0.00592 -0.00591 2.06443 A46 1.87856 0.00221 0.00000 0.00696 0.00675 1.88531 A47 1.88228 -0.00278 0.00000 0.00237 0.00163 1.88391 A48 2.42462 0.00188 0.00000 -0.00468 -0.00432 2.42030 A49 1.97548 0.00091 0.00000 0.00221 0.00255 1.97803 D1 -0.15849 0.00039 0.00000 -0.00303 -0.00284 -0.16133 D2 2.84291 0.00053 0.00000 0.00597 0.00627 2.84918 D3 -3.13964 -0.00027 0.00000 -0.01317 -0.01313 3.13041 D4 -0.13824 -0.00012 0.00000 -0.00417 -0.00402 -0.14226 D5 0.75394 -0.00125 0.00000 -0.03740 -0.03763 0.71631 D6 2.87326 -0.00004 0.00000 -0.03436 -0.03464 2.83862 D7 -1.34695 -0.00116 0.00000 -0.05602 -0.05595 -1.40290 D8 -2.54524 -0.00057 0.00000 -0.02803 -0.02806 -2.57330 D9 -0.42592 0.00064 0.00000 -0.02499 -0.02507 -0.45099 D10 1.63706 -0.00047 0.00000 -0.04664 -0.04639 1.59067 D11 -0.45851 0.00102 0.00000 0.05086 0.05111 -0.40740 D12 2.68169 0.00110 0.00000 0.02760 0.02808 2.70978 D13 1.04560 -0.00160 0.00000 -0.01331 -0.01323 1.03238 D14 2.82454 0.00092 0.00000 0.04213 0.04223 2.86678 D15 -0.31844 0.00100 0.00000 0.01886 0.01920 -0.29924 D16 -1.95453 -0.00171 0.00000 -0.02205 -0.02211 -1.97664 D17 0.39324 -0.00200 0.00000 -0.06361 -0.06348 0.32976 D18 2.59526 -0.00190 0.00000 -0.06849 -0.06835 2.52690 D19 -1.68688 -0.00207 0.00000 -0.06398 -0.06384 -1.75072 D20 -2.74698 -0.00208 0.00000 -0.04058 -0.04040 -2.78738 D21 -0.54496 -0.00198 0.00000 -0.04546 -0.04528 -0.59024 D22 1.45609 -0.00215 0.00000 -0.04095 -0.04076 1.41533 D23 -0.94190 0.00114 0.00000 0.01595 0.01577 -0.92613 D24 1.26012 0.00124 0.00000 0.01107 0.01089 1.27102 D25 -3.02202 0.00107 0.00000 0.01557 0.01541 -3.00660 D26 -1.38268 0.00036 0.00000 -0.01652 -0.01729 -1.39997 D27 2.36114 -0.00126 0.00000 -0.11696 -0.11811 2.24304 D28 1.50499 -0.00309 0.00000 -0.09527 -0.09651 1.40848 D29 0.72472 0.00006 0.00000 -0.00767 -0.00737 0.71734 D30 -1.81464 -0.00156 0.00000 -0.10811 -0.10819 -1.92284 D31 -2.67079 -0.00339 0.00000 -0.08642 -0.08660 -2.75739 D32 2.82546 0.00034 0.00000 0.00867 0.00909 2.83454 D33 0.28609 -0.00128 0.00000 -0.09177 -0.09173 0.19436 D34 -0.57006 -0.00311 0.00000 -0.07007 -0.07014 -0.64020 D35 0.23141 0.00064 0.00000 0.01898 0.01928 0.25068 D36 2.36672 0.00040 0.00000 0.01878 0.01906 2.38577 D37 -1.89432 0.00049 0.00000 0.01432 0.01450 -1.87983 D38 -1.96290 0.00061 0.00000 0.01764 0.01783 -1.94506 D39 0.17241 0.00036 0.00000 0.01743 0.01761 0.19002 D40 2.19456 0.00045 0.00000 0.01298 0.01305 2.20761 D41 2.28542 0.00078 0.00000 0.02862 0.02867 2.31409 D42 -1.86245 0.00054 0.00000 0.02841 0.02845 -1.83400 D43 0.15969 0.00063 0.00000 0.02395 0.02389 0.18358 D44 -0.76968 0.00033 0.00000 0.02159 0.02180 -0.74788 D45 -2.91084 -0.00016 0.00000 0.01445 0.01452 -2.89632 D46 1.36756 0.00080 0.00000 0.03153 0.03181 1.39937 D47 -2.89762 -0.00033 0.00000 0.01684 0.01692 -2.88071 D48 1.24440 -0.00082 0.00000 0.00970 0.00963 1.25403 D49 -0.76038 0.00014 0.00000 0.02678 0.02692 -0.73346 D50 1.37363 -0.00032 0.00000 0.01511 0.01530 1.38893 D51 -0.76753 -0.00081 0.00000 0.00797 0.00802 -0.75952 D52 -2.77231 0.00015 0.00000 0.02504 0.02531 -2.74701 D53 0.53942 0.00170 0.00000 -0.00720 -0.00796 0.53147 D54 -1.59784 -0.00029 0.00000 -0.02367 -0.02470 -1.62254 D55 2.68458 0.00068 0.00000 -0.01785 -0.01884 2.66574 D56 -1.59092 0.00143 0.00000 -0.02078 -0.02091 -1.61183 D57 2.55500 -0.00056 0.00000 -0.03725 -0.03765 2.51735 D58 0.55424 0.00041 0.00000 -0.03143 -0.03180 0.52244 D59 2.65442 0.00106 0.00000 -0.01425 -0.01423 2.64019 D60 0.51716 -0.00093 0.00000 -0.03072 -0.03098 0.48618 D61 -1.48361 0.00004 0.00000 -0.02490 -0.02512 -1.50872 D62 0.43567 0.00069 0.00000 0.00986 0.00976 0.44543 D63 2.70761 0.00087 0.00000 0.01336 0.01463 2.72224 D64 -1.63991 0.00118 0.00000 0.02768 0.02857 -1.61134 D65 0.93928 -0.00010 0.00000 -0.07546 -0.07637 0.86292 D66 -3.07197 0.00008 0.00000 -0.07196 -0.07149 3.13973 D67 -1.13630 0.00039 0.00000 -0.05764 -0.05756 -1.19386 D68 -2.62932 0.00114 0.00000 0.02258 0.01965 -2.60967 D69 -0.35739 0.00132 0.00000 0.02608 0.02453 -0.33286 D70 1.57828 0.00163 0.00000 0.04040 0.03847 1.61674 D71 -2.61267 0.00214 0.00000 0.05962 0.06060 -2.55208 D72 0.48029 0.00240 0.00000 0.05659 0.05689 0.53718 D73 0.25863 -0.00111 0.00000 -0.02137 -0.02022 0.23841 D74 -2.93159 -0.00085 0.00000 -0.02440 -0.02393 -2.95551 D75 2.97524 0.00020 0.00000 0.06848 0.06863 3.04388 D76 -0.21498 0.00046 0.00000 0.06546 0.06493 -0.15005 D77 2.64803 -0.00029 0.00000 -0.00609 -0.00586 2.64217 D78 -0.52599 -0.00038 0.00000 0.00282 0.00267 -0.52332 D79 0.34179 0.00033 0.00000 -0.01188 -0.01126 0.33053 D80 -2.83222 0.00025 0.00000 -0.00297 -0.00274 -2.83496 D81 -1.66285 -0.00016 0.00000 -0.02160 -0.02150 -1.68435 D82 1.44632 -0.00025 0.00000 -0.01269 -0.01298 1.43335 D83 -0.20529 0.00062 0.00000 0.00806 0.00747 -0.19782 D84 2.96372 0.00074 0.00000 0.00049 0.00024 2.96396 D85 -0.02467 -0.00012 0.00000 0.00668 0.00654 -0.01812 D86 -3.13150 -0.00037 0.00000 0.00906 0.00942 -3.12209 Item Value Threshold Converged? Maximum Force 0.025093 0.000450 NO RMS Force 0.002762 0.000300 NO Maximum Displacement 0.315493 0.001800 NO RMS Displacement 0.048088 0.001200 NO Predicted change in Energy=-7.410727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.732630 0.333254 -1.136429 2 6 0 2.261100 -0.940116 -0.899768 3 6 0 2.372559 -1.443742 0.391230 4 6 0 2.434445 -0.546213 1.530953 5 6 0 1.921357 0.872053 1.252216 6 6 0 1.115985 1.044244 -0.042770 7 1 0 2.390877 -2.534178 0.551326 8 1 0 2.474367 -1.593729 -1.764125 9 1 0 1.654934 0.734453 -2.159574 10 1 0 1.904557 -0.994190 2.415668 11 1 0 3.526148 -0.473539 1.819181 12 1 0 1.283404 1.196261 2.118966 13 1 0 2.795895 1.574883 1.217780 14 1 0 1.019466 2.146647 -0.268975 15 6 0 -0.721574 -0.823712 -0.080773 16 6 0 -0.359048 0.548448 0.209359 17 6 0 -1.476847 1.319314 -0.501959 18 8 0 -2.542943 0.483559 -0.734382 19 1 0 -0.153570 -1.674790 0.261834 20 1 0 -0.491141 0.770936 1.315419 21 6 0 -2.118034 -0.864086 -0.467999 22 8 0 -2.993212 -1.696631 -0.666653 23 8 0 -1.570091 2.489348 -0.850634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398843 0.000000 3 C 2.429191 1.390230 0.000000 4 C 2.894984 2.468524 1.452017 0.000000 5 C 2.455921 2.833799 2.511530 1.533764 0.000000 6 C 1.442861 2.446103 2.820888 2.597017 1.534687 7 H 3.391751 2.159525 1.102279 2.216657 3.509146 8 H 2.158111 1.104448 2.162965 3.457805 3.934998 9 H 1.101736 2.181451 3.430178 3.983432 3.424941 10 H 3.795927 3.334991 2.125904 1.124360 2.199265 11 H 3.550107 3.034918 2.076320 1.131447 2.169660 12 H 3.397673 3.825278 3.337805 2.169533 1.123989 13 H 2.866091 3.330951 3.158242 2.174345 1.122485 14 H 2.132949 3.386393 3.893279 3.534601 2.179912 15 C 2.911374 3.095263 3.190749 3.554592 3.411387 16 C 2.496512 3.211100 3.385790 3.278491 2.528343 17 C 3.416958 4.385832 4.821844 4.786557 3.850319 18 O 4.297063 5.013286 5.398486 5.564761 4.901782 19 H 3.089520 2.778434 2.539971 3.095508 3.431121 20 H 3.338905 3.925505 3.736268 3.215648 2.415443 21 C 4.087547 4.401026 4.608655 4.982160 4.721228 22 O 5.164756 5.313611 5.474903 5.967612 5.867979 23 O 3.954540 5.142146 5.705779 5.560836 4.384955 6 7 8 9 10 6 C 0.000000 7 H 3.844920 0.000000 8 H 3.430331 2.500545 0.000000 9 H 2.206195 4.309819 2.499656 0.000000 10 H 3.289526 2.466544 4.260844 4.897280 0.000000 11 H 3.402855 2.672551 3.898865 4.559735 1.804559 12 H 2.173532 4.195255 4.927558 4.319398 2.296071 13 H 2.166256 4.182414 4.362939 3.662599 2.971457 14 H 1.129502 4.946088 4.282829 2.443865 4.225583 15 C 2.620559 3.607298 3.693324 3.520949 3.627374 16 C 1.576422 4.145071 4.063472 3.114894 3.517306 17 C 2.647506 5.560404 5.068626 3.591350 5.029785 18 O 3.765693 5.924725 5.527106 4.440303 5.646841 19 H 3.016240 2.701215 3.319207 3.865016 3.055831 20 H 2.121846 4.451253 4.885640 4.084427 3.172631 21 C 3.779077 4.915131 4.827264 4.433062 4.951131 22 O 4.978667 5.583312 5.577586 5.453828 5.829431 23 O 3.155308 6.549090 5.819247 3.897919 5.905671 11 12 13 14 15 11 H 0.000000 12 H 2.812118 0.000000 13 H 2.256322 1.800867 0.000000 14 H 4.184403 2.583633 2.386012 0.000000 15 C 4.666433 3.597093 4.451077 3.448141 0.000000 16 C 4.327903 2.600751 3.467586 2.164104 1.448594 17 C 5.799308 3.808329 4.612932 2.640140 2.310929 18 O 6.653615 4.826019 5.788360 3.958942 2.335283 19 H 4.172369 3.709012 4.491498 4.032512 1.079047 20 H 4.235695 1.993890 3.385332 2.585502 2.131984 21 C 6.102501 4.744175 5.739087 4.352934 1.449715 22 O 7.083600 5.866680 6.911415 5.570505 2.503114 23 O 6.471342 4.316599 4.916952 2.676113 3.505572 16 17 18 19 20 16 C 0.000000 17 C 1.532867 0.000000 18 O 2.379969 1.374433 0.000000 19 H 2.233330 3.361413 3.370463 0.000000 20 H 1.135922 2.138971 2.914474 2.684320 0.000000 21 C 2.355440 2.275853 1.437934 2.247002 2.915589 22 O 3.570237 3.379706 2.227231 2.987663 4.034583 23 O 2.521369 1.224439 2.232296 4.536978 2.967972 21 22 23 21 C 0.000000 22 O 1.224145 0.000000 23 O 3.419382 4.425104 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371355 -0.448372 -1.392097 2 6 0 -2.067971 0.762943 -1.327248 3 6 0 -2.539831 1.257042 -0.116483 4 6 0 -2.784850 0.362489 1.000698 5 6 0 -2.078151 -0.994700 0.895589 6 6 0 -0.969500 -1.085910 -0.161688 7 1 0 -2.707099 2.340058 0.002328 8 1 0 -2.130443 1.386954 -2.236374 9 1 0 -1.007448 -0.843133 -2.354156 10 1 0 -2.533731 0.867429 1.973405 11 1 0 -3.900662 0.175988 1.019549 12 1 0 -1.639981 -1.246265 1.899617 13 1 0 -2.842163 -1.786143 0.672259 14 1 0 -0.709533 -2.172821 -0.325449 15 6 0 0.622863 0.965609 0.188995 16 6 0 0.342090 -0.436026 0.423536 17 6 0 1.671392 -1.087242 0.025346 18 8 0 2.671453 -0.144427 0.032010 19 1 0 -0.094703 1.753238 0.359532 20 1 0 0.223823 -0.638959 1.534909 21 6 0 2.059999 1.151806 0.148447 22 8 0 2.867997 2.071387 0.141989 23 8 0 1.964778 -2.242234 -0.256024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3889345 0.5995110 0.4949839 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.1605981868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.008948 0.000259 -0.001715 Ang= -1.04 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) = -0.974096493917E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005793296 -0.009483852 -0.004252283 2 6 -0.001802967 -0.005780272 0.005574144 3 6 -0.008954307 0.000760246 -0.031923138 4 6 -0.001369580 0.014974696 0.008967494 5 6 -0.000845084 -0.003670896 0.002406752 6 6 -0.003599529 0.004014846 0.008151874 7 1 0.006132517 0.000510769 0.001439923 8 1 0.000349091 0.000245696 0.000807696 9 1 0.000041300 -0.000865864 0.000198104 10 1 -0.001613249 0.000862956 -0.000330035 11 1 -0.000308933 -0.000159530 0.002230576 12 1 0.001185449 0.000097435 0.000131047 13 1 -0.000067443 -0.000786341 -0.001460827 14 1 -0.000947409 -0.000294349 0.000494331 15 6 -0.017489495 -0.009032401 0.020663994 16 6 0.002152016 0.006915416 -0.001282263 17 6 0.006578191 0.007798959 0.001827785 18 8 -0.004814155 -0.001931690 -0.002421057 19 1 -0.000944729 -0.004418043 -0.002609983 20 1 0.000163272 0.000385452 0.000423483 21 6 0.018245415 0.000531368 -0.012725387 22 8 0.001486517 -0.001091132 0.002509150 23 8 0.000629816 0.000416530 0.001178619 ------------------------------------------------------------------- Cartesian Forces: Max 0.031923138 RMS 0.006946864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016167490 RMS 0.002710846 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04316 -0.01907 -0.00821 0.00454 0.00700 Eigenvalues --- 0.00880 0.01216 0.01377 0.01609 0.01819 Eigenvalues --- 0.02108 0.02351 0.02459 0.02912 0.02979 Eigenvalues --- 0.03065 0.03193 0.03564 0.03654 0.03928 Eigenvalues --- 0.04154 0.04513 0.04804 0.04959 0.05460 Eigenvalues --- 0.05694 0.06098 0.06414 0.07428 0.07512 Eigenvalues --- 0.08479 0.09229 0.09381 0.09656 0.10008 Eigenvalues --- 0.12151 0.13102 0.13582 0.16801 0.17324 Eigenvalues --- 0.18708 0.19433 0.21684 0.22298 0.25370 Eigenvalues --- 0.28111 0.31815 0.35125 0.37114 0.38456 Eigenvalues --- 0.39603 0.39611 0.39668 0.40003 0.40432 Eigenvalues --- 0.40851 0.41034 0.43533 0.44163 0.52059 Eigenvalues --- 0.60275 0.92123 0.93008 Eigenvectors required to have negative eigenvalues: R8 D72 D71 D34 D31 1 0.52554 -0.30597 -0.30365 0.27897 0.26642 D28 R16 D57 A33 D54 1 0.26495 0.19423 -0.14726 0.13709 -0.13408 RFO step: Lambda0=1.214162462D-03 Lambda=-2.39690060D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10697808 RMS(Int)= 0.00513821 Iteration 2 RMS(Cart)= 0.00696057 RMS(Int)= 0.00105525 Iteration 3 RMS(Cart)= 0.00001861 RMS(Int)= 0.00105515 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00105515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64343 -0.00304 0.00000 0.00640 0.00681 2.65024 R2 2.72661 0.01018 0.00000 0.06226 0.06193 2.78854 R3 2.08198 -0.00050 0.00000 -0.00245 -0.00245 2.07953 R4 2.62715 -0.01064 0.00000 -0.09853 -0.09766 2.52950 R5 2.08710 -0.00071 0.00000 0.00078 0.00078 2.08788 R6 2.74391 0.01617 0.00000 0.10439 0.10436 2.84828 R7 2.08300 -0.00019 0.00000 -0.00164 -0.00164 2.08137 R8 6.02964 -0.00446 0.00000 0.10525 0.10471 6.13436 R9 2.89839 -0.00687 0.00000 -0.01712 -0.01623 2.88217 R10 2.12473 0.00016 0.00000 0.00049 0.00049 2.12522 R11 2.13813 0.00026 0.00000 -0.00216 -0.00216 2.13597 R12 2.90014 -0.00225 0.00000 -0.01851 -0.01816 2.88198 R13 2.12403 -0.00054 0.00000 -0.00029 -0.00029 2.12374 R14 2.12119 -0.00050 0.00000 0.00104 0.00104 2.12223 R15 2.13445 -0.00031 0.00000 -0.00135 -0.00135 2.13310 R16 2.97901 -0.00438 0.00000 -0.00762 -0.00817 2.97083 R17 2.73745 0.00592 0.00000 -0.00582 -0.00746 2.72998 R18 2.03910 0.00216 0.00000 0.01371 0.01371 2.05281 R19 2.73957 -0.01522 0.00000 -0.09573 -0.09649 2.64308 R20 2.89670 -0.00259 0.00000 -0.03597 -0.03631 2.86039 R21 2.14658 0.00047 0.00000 0.00699 0.00699 2.15358 R22 2.59730 0.00760 0.00000 0.02736 0.02877 2.62607 R23 2.31385 0.00001 0.00000 0.00185 0.00185 2.31571 R24 2.71730 0.00538 0.00000 0.01486 0.01588 2.73318 R25 2.31330 -0.00073 0.00000 0.00260 0.00260 2.31590 A1 2.07349 0.00120 0.00000 0.02011 0.01917 2.09266 A2 2.11209 -0.00131 0.00000 -0.00777 -0.00741 2.10468 A3 2.08786 0.00015 0.00000 -0.01097 -0.01054 2.07732 A4 2.11433 -0.00075 0.00000 -0.00575 -0.00490 2.10943 A5 2.07061 0.00100 0.00000 -0.00184 -0.00243 2.06818 A6 2.09080 -0.00014 0.00000 0.00806 0.00767 2.09848 A7 2.10411 0.00095 0.00000 -0.00044 -0.00237 2.10174 A8 2.08814 -0.00056 0.00000 0.03234 0.03204 2.12018 A9 1.28126 0.00202 0.00000 -0.02527 -0.02547 1.25579 A10 2.09067 -0.00036 0.00000 -0.03169 -0.02950 2.06117 A11 1.60813 -0.00217 0.00000 -0.04060 -0.04128 1.56685 A12 1.80270 0.00175 0.00000 0.08227 0.08250 1.88520 A13 1.99838 -0.00005 0.00000 0.02464 0.02232 2.02070 A14 1.92971 0.00080 0.00000 -0.01873 -0.01830 1.91141 A15 1.85540 0.00036 0.00000 -0.00080 0.00015 1.85555 A16 1.93239 -0.00039 0.00000 -0.00364 -0.00222 1.93018 A17 1.88565 -0.00058 0.00000 -0.00564 -0.00567 1.87998 A18 1.85445 -0.00016 0.00000 0.00323 0.00285 1.85730 A19 2.01823 -0.00033 0.00000 -0.03603 -0.03744 1.98079 A20 1.89278 0.00073 0.00000 0.02748 0.02800 1.92079 A21 1.90068 -0.00073 0.00000 -0.00924 -0.00907 1.89160 A22 1.89703 0.00016 0.00000 0.00970 0.01071 1.90774 A23 1.88885 0.00007 0.00000 0.00718 0.00670 1.89555 A24 1.86007 0.00013 0.00000 0.00365 0.00342 1.86350 A25 1.93909 0.00008 0.00000 -0.01506 -0.01561 1.92348 A26 1.94514 0.00151 0.00000 0.01223 0.01225 1.95739 A27 1.94566 -0.00090 0.00000 0.00893 0.00939 1.95505 A28 1.90005 -0.00068 0.00000 0.00044 0.00129 1.90135 A29 1.89735 0.00061 0.00000 0.02839 0.02703 1.92439 A30 1.83282 -0.00067 0.00000 -0.03524 -0.03444 1.79838 A31 1.48244 0.00017 0.00000 -0.00866 -0.00905 1.47339 A32 0.78032 0.00183 0.00000 -0.00732 -0.00587 0.77445 A33 2.88872 -0.00365 0.00000 -0.02206 -0.02089 2.86783 A34 2.15530 0.00151 0.00000 0.02235 0.01989 2.17519 A35 1.89752 0.00312 0.00000 0.03127 0.03070 1.92822 A36 2.17718 -0.00429 0.00000 -0.02774 -0.02842 2.14876 A37 2.09445 -0.00074 0.00000 -0.03611 -0.03833 2.05611 A38 2.03749 0.00016 0.00000 0.02772 0.03268 2.07017 A39 1.77516 -0.00005 0.00000 0.01478 0.01331 1.78846 A40 1.77309 0.00062 0.00000 0.02181 0.01993 1.79302 A41 1.92992 0.00026 0.00000 -0.00792 -0.00644 1.92347 A42 1.84268 -0.00022 0.00000 -0.02297 -0.02355 1.81913 A43 1.91591 -0.00395 0.00000 -0.01490 -0.01707 1.89884 A44 2.30261 0.00072 0.00000 -0.01677 -0.01568 2.28693 A45 2.06443 0.00325 0.00000 0.03168 0.03272 2.09715 A46 1.88531 -0.00008 0.00000 0.00086 0.00026 1.88558 A47 1.88391 0.00055 0.00000 0.00563 0.00286 1.88677 A48 2.42030 -0.00293 0.00000 -0.00104 -0.00008 2.42022 A49 1.97803 0.00241 0.00000 -0.00280 -0.00184 1.97619 D1 -0.16133 0.00033 0.00000 0.01026 0.01020 -0.15113 D2 2.84918 0.00127 0.00000 0.01497 0.01386 2.86304 D3 3.13041 -0.00005 0.00000 0.00058 0.00132 3.13173 D4 -0.14226 0.00089 0.00000 0.00529 0.00498 -0.13728 D5 0.71631 -0.00015 0.00000 0.02043 0.02056 0.73687 D6 2.83862 0.00009 0.00000 0.01897 0.01970 2.85832 D7 -1.40290 -0.00036 0.00000 -0.01156 -0.00960 -1.41250 D8 -2.57330 0.00010 0.00000 0.03020 0.02952 -2.54378 D9 -0.45099 0.00033 0.00000 0.02874 0.02866 -0.42233 D10 1.59067 -0.00011 0.00000 -0.00179 -0.00064 1.59004 D11 -0.40740 0.00159 0.00000 0.04427 0.04303 -0.36436 D12 2.70978 0.00313 0.00000 0.05410 0.05290 2.76268 D13 1.03238 -0.00015 0.00000 -0.02119 -0.02338 1.00900 D14 2.86678 0.00055 0.00000 0.04026 0.04008 2.90685 D15 -0.29924 0.00209 0.00000 0.05009 0.04994 -0.24929 D16 -1.97664 -0.00118 0.00000 -0.02521 -0.02634 -2.00297 D17 0.32976 -0.00027 0.00000 -0.09414 -0.09527 0.23448 D18 2.52690 -0.00018 0.00000 -0.09516 -0.09609 2.43081 D19 -1.75072 0.00023 0.00000 -0.10110 -0.10164 -1.85236 D20 -2.78738 -0.00181 0.00000 -0.10488 -0.10566 -2.89304 D21 -0.59024 -0.00172 0.00000 -0.10590 -0.10647 -0.69671 D22 1.41533 -0.00131 0.00000 -0.11183 -0.11203 1.30330 D23 -0.92613 -0.00117 0.00000 -0.03990 -0.04019 -0.96632 D24 1.27102 -0.00107 0.00000 -0.04091 -0.04100 1.23001 D25 -3.00660 -0.00067 0.00000 -0.04685 -0.04656 -3.05316 D26 -1.39997 -0.00161 0.00000 -0.10252 -0.10399 -1.50396 D27 2.24304 -0.00125 0.00000 -0.19230 -0.19347 2.04957 D28 1.40848 -0.00320 0.00000 -0.08005 -0.08107 1.32741 D29 0.71734 -0.00018 0.00000 -0.08627 -0.08736 0.62998 D30 -1.92284 0.00018 0.00000 -0.17605 -0.17684 -2.09968 D31 -2.75739 -0.00177 0.00000 -0.06379 -0.06444 -2.82183 D32 2.83454 -0.00088 0.00000 -0.11610 -0.11713 2.71741 D33 0.19436 -0.00052 0.00000 -0.20588 -0.20661 -0.01225 D34 -0.64020 -0.00247 0.00000 -0.09362 -0.09421 -0.73440 D35 0.25068 0.00060 0.00000 0.11568 0.11535 0.36603 D36 2.38577 0.00115 0.00000 0.12463 0.12433 2.51010 D37 -1.87983 0.00130 0.00000 0.13885 0.13868 -1.74115 D38 -1.94506 -0.00012 0.00000 0.12453 0.12434 -1.82072 D39 0.19002 0.00043 0.00000 0.13348 0.13333 0.32335 D40 2.20761 0.00059 0.00000 0.14770 0.14767 2.35528 D41 2.31409 0.00062 0.00000 0.12590 0.12539 2.43949 D42 -1.83400 0.00117 0.00000 0.13485 0.13438 -1.69962 D43 0.18358 0.00133 0.00000 0.14907 0.14872 0.33230 D44 -0.74788 0.00193 0.00000 -0.05767 -0.05727 -0.80514 D45 -2.89632 0.00044 0.00000 -0.06344 -0.06325 -2.95957 D46 1.39937 0.00127 0.00000 -0.03700 -0.03734 1.36203 D47 -2.88071 0.00108 0.00000 -0.07602 -0.07568 -2.95639 D48 1.25403 -0.00041 0.00000 -0.08178 -0.08166 1.17237 D49 -0.73346 0.00042 0.00000 -0.05535 -0.05576 -0.78921 D50 1.38893 0.00080 0.00000 -0.08922 -0.08911 1.29982 D51 -0.75952 -0.00069 0.00000 -0.09499 -0.09509 -0.85461 D52 -2.74701 0.00014 0.00000 -0.06855 -0.06919 -2.81619 D53 0.53147 -0.00116 0.00000 -0.12786 -0.12833 0.40314 D54 -1.62254 -0.00153 0.00000 -0.15380 -0.15347 -1.77601 D55 2.66574 -0.00131 0.00000 -0.14820 -0.14895 2.51679 D56 -1.61183 -0.00109 0.00000 -0.13424 -0.13389 -1.74572 D57 2.51735 -0.00146 0.00000 -0.16018 -0.15903 2.35832 D58 0.52244 -0.00124 0.00000 -0.15458 -0.15451 0.36793 D59 2.64019 -0.00024 0.00000 -0.13001 -0.12979 2.51040 D60 0.48618 -0.00061 0.00000 -0.15595 -0.15494 0.33125 D61 -1.50872 -0.00039 0.00000 -0.15035 -0.15042 -1.65914 D62 0.44543 -0.00222 0.00000 0.07270 0.07166 0.51709 D63 2.72224 -0.00199 0.00000 0.10391 0.10553 2.82777 D64 -1.61134 -0.00184 0.00000 0.08560 0.08609 -1.52525 D65 0.86292 -0.00067 0.00000 0.00333 0.00139 0.86430 D66 3.13973 -0.00044 0.00000 0.03453 0.03526 -3.10820 D67 -1.19386 -0.00028 0.00000 0.01622 0.01582 -1.17804 D68 -2.60967 -0.00051 0.00000 0.07539 0.07338 -2.53629 D69 -0.33286 -0.00027 0.00000 0.10659 0.10725 -0.22561 D70 1.61674 -0.00012 0.00000 0.08829 0.08781 1.70455 D71 -2.55208 0.00117 0.00000 -0.11687 -0.11576 -2.66784 D72 0.53718 0.00187 0.00000 -0.06704 -0.06653 0.47066 D73 0.23841 -0.00090 0.00000 -0.09668 -0.09495 0.14346 D74 -2.95551 -0.00021 0.00000 -0.04686 -0.04571 -3.00123 D75 3.04388 0.00065 0.00000 -0.01153 -0.01316 3.03071 D76 -0.15005 0.00134 0.00000 0.03830 0.03607 -0.11398 D77 2.64217 -0.00171 0.00000 -0.10971 -0.10803 2.53414 D78 -0.52332 -0.00083 0.00000 -0.10934 -0.10896 -0.63228 D79 0.33053 -0.00137 0.00000 -0.10073 -0.09874 0.23179 D80 -2.83496 -0.00049 0.00000 -0.10036 -0.09967 -2.93464 D81 -1.68435 -0.00183 0.00000 -0.09263 -0.09100 -1.77534 D82 1.43335 -0.00095 0.00000 -0.09226 -0.09193 1.34142 D83 -0.19782 -0.00008 0.00000 0.04202 0.04251 -0.15531 D84 2.96396 -0.00080 0.00000 0.04235 0.04398 3.00795 D85 -0.01812 0.00048 0.00000 0.03198 0.03078 0.01266 D86 -3.12209 0.00014 0.00000 -0.00383 -0.00462 -3.12671 Item Value Threshold Converged? Maximum Force 0.016167 0.000450 NO RMS Force 0.002711 0.000300 NO Maximum Displacement 0.739486 0.001800 NO RMS Displacement 0.107344 0.001200 NO Predicted change in Energy=-1.532813D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.727982 0.234229 -1.143762 2 6 0 2.276885 -1.026168 -0.866342 3 6 0 2.394870 -1.461401 0.393965 4 6 0 2.394263 -0.484659 1.541902 5 6 0 1.939722 0.932168 1.207001 6 6 0 1.098735 1.016698 -0.062430 7 1 0 2.481016 -2.534623 0.626097 8 1 0 2.497187 -1.702827 -1.711514 9 1 0 1.641596 0.591409 -2.181033 10 1 0 1.788478 -0.903924 2.391615 11 1 0 3.461604 -0.425659 1.909179 12 1 0 1.358987 1.363922 2.066848 13 1 0 2.851299 1.574956 1.076387 14 1 0 0.967539 2.102064 -0.343384 15 6 0 -0.735939 -0.800759 -0.152983 16 6 0 -0.372695 0.544859 0.226965 17 6 0 -1.518801 1.367342 -0.321767 18 8 0 -2.555827 0.511707 -0.673355 19 1 0 -0.161619 -1.688702 0.095537 20 1 0 -0.453657 0.670310 1.356764 21 6 0 -2.067283 -0.846361 -0.579220 22 8 0 -2.906725 -1.684425 -0.887266 23 8 0 -1.646352 2.578318 -0.459314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402447 0.000000 3 C 2.384221 1.338552 0.000000 4 C 2.858938 2.471164 1.507244 0.000000 5 C 2.461308 2.871847 2.568533 1.525177 0.000000 6 C 1.475632 2.491509 2.833592 2.550755 1.525076 7 H 3.371350 2.131778 1.101413 2.246903 3.556555 8 H 2.160140 1.104860 2.121744 3.475520 3.971359 9 H 1.100441 2.179119 3.378175 3.947744 3.418153 10 H 3.714559 3.296630 2.160809 1.124620 2.190301 11 H 3.572303 3.076960 2.122865 1.130305 2.157052 12 H 3.423504 3.893414 3.442970 2.182800 1.123834 13 H 2.826385 3.296968 3.145393 2.160463 1.123036 14 H 2.169720 3.431284 3.908868 3.504424 2.171979 15 C 2.850219 3.104319 3.246161 3.573614 3.465797 16 C 2.527494 3.268596 3.422337 3.231877 2.541210 17 C 3.535707 4.520253 4.881689 4.713305 3.806296 18 O 4.318483 5.075176 5.435231 5.513937 4.891062 19 H 2.967173 2.703787 2.583866 3.173992 3.538353 20 H 3.346991 3.908465 3.685822 3.078779 2.412314 21 C 3.986279 4.357358 4.608273 4.953321 4.733903 22 O 5.022701 5.225280 5.458773 5.953215 5.892415 23 O 4.165255 5.343200 5.777447 5.450988 4.283263 6 7 8 9 10 6 C 0.000000 7 H 3.872551 0.000000 8 H 3.474329 2.481244 0.000000 9 H 2.228015 4.284470 2.493191 0.000000 10 H 3.191688 2.501167 4.239833 4.813181 0.000000 11 H 3.398644 2.656234 3.958620 4.590935 1.805778 12 H 2.173044 4.305039 4.997646 4.326793 2.330893 13 H 2.163339 4.150724 4.317598 3.611306 3.000710 14 H 1.128790 4.972864 4.323054 2.472526 4.146098 15 C 2.584063 3.736582 3.700790 3.421080 3.585848 16 C 1.572097 4.217367 4.128682 3.139743 3.384576 17 C 2.653621 5.667655 5.242661 3.747940 4.843469 18 O 3.739528 6.028141 5.613813 4.460696 5.501913 19 H 2.988752 2.824995 3.214792 3.692325 3.112994 20 H 2.131670 4.406560 4.873766 4.112459 2.928532 21 C 3.709681 4.999004 4.780169 4.288213 4.867861 22 O 4.901034 5.660464 5.466442 5.247902 5.779721 23 O 3.183030 6.659989 6.088113 4.209837 5.661437 11 12 13 14 15 11 H 0.000000 12 H 2.765584 0.000000 13 H 2.251327 1.803481 0.000000 14 H 4.205209 2.550942 2.417053 0.000000 15 C 4.691756 3.741953 4.474779 3.371124 0.000000 16 C 4.298092 2.656080 3.489521 2.132232 1.444644 17 C 5.744250 3.739942 4.593007 2.592715 2.311282 18 O 6.614954 4.853942 5.781791 3.879720 2.303334 19 H 4.244093 3.939140 4.548759 3.979643 1.086300 20 H 4.103118 2.066639 3.437983 2.638224 2.126750 21 C 6.077641 4.860695 5.726802 4.237803 1.398655 22 O 7.068253 6.017932 6.901763 5.444559 2.456084 23 O 6.381603 4.109540 4.857364 2.659452 3.512955 16 17 18 19 20 16 C 0.000000 17 C 1.513653 0.000000 18 O 2.361724 1.389658 0.000000 19 H 2.247359 3.369791 3.341441 0.000000 20 H 1.139623 2.106621 2.926715 2.690895 0.000000 21 C 2.336035 2.295124 1.446335 2.190067 2.941448 22 O 3.554226 3.399912 2.234252 2.915737 4.074063 23 O 2.495623 1.225419 2.268004 4.551896 2.891567 21 22 23 21 C 0.000000 22 O 1.225522 0.000000 23 O 3.452534 4.465720 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382218 -0.128940 -1.444233 2 6 0 -2.126404 1.021036 -1.143239 3 6 0 -2.584925 1.237445 0.095571 4 6 0 -2.734986 0.092806 1.064626 5 6 0 -2.049934 -1.209618 0.663925 6 6 0 -0.933053 -1.019914 -0.357077 7 1 0 -2.849621 2.248776 0.442350 8 1 0 -2.223105 1.803853 -1.916907 9 1 0 -1.015312 -0.306923 -2.466325 10 1 0 -2.397513 0.419059 2.086605 11 1 0 -3.843658 -0.112204 1.144662 12 1 0 -1.637823 -1.724135 1.574111 13 1 0 -2.823134 -1.896210 0.225790 14 1 0 -0.612078 -2.031647 -0.741184 15 6 0 0.642984 0.933759 0.256642 16 6 0 0.364015 -0.480691 0.348857 17 6 0 1.695687 -1.107144 -0.005190 18 8 0 2.676740 -0.123566 0.030261 19 1 0 -0.074742 1.719916 0.473150 20 1 0 0.194530 -0.778442 1.435760 21 6 0 2.021802 1.156835 0.183604 22 8 0 2.804091 2.099839 0.209517 23 8 0 1.994749 -2.265711 -0.269644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3734306 0.6064194 0.4917218 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.1388557119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998225 -0.059138 -0.002763 -0.006473 Ang= -6.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.838894909430E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008626308 0.013833750 0.010535139 2 6 -0.007184633 0.012544720 -0.039563287 3 6 -0.000672471 0.007347917 0.053341309 4 6 0.001311004 -0.012059891 -0.008531826 5 6 0.000332784 -0.008065315 -0.001913234 6 6 0.005065433 -0.003134800 -0.016142045 7 1 0.005400828 0.000683938 0.002965633 8 1 0.000075451 0.000507143 -0.002063590 9 1 -0.000896420 -0.000021559 -0.000047142 10 1 -0.001120141 0.000005051 -0.002465048 11 1 -0.001461034 -0.001955436 0.000438736 12 1 0.001124180 -0.001591011 -0.000140649 13 1 -0.000759353 0.000687297 -0.001176307 14 1 0.002700392 0.000115753 -0.002224459 15 6 0.022039073 -0.020883090 0.025087289 16 6 0.015862547 -0.002219718 0.013851852 17 6 -0.008334904 0.000990070 -0.009615328 18 8 0.001040372 0.013770815 -0.001613166 19 1 0.000830886 0.000842556 -0.002292831 20 1 0.002673540 -0.000290039 0.000031462 21 6 -0.022826914 0.005644716 -0.017392917 22 8 -0.002808480 -0.001746852 -0.000715322 23 8 -0.003765830 -0.005006016 -0.000354269 ------------------------------------------------------------------- Cartesian Forces: Max 0.053341309 RMS 0.011412756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041731633 RMS 0.005386891 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04254 -0.01868 -0.00388 0.00464 0.00712 Eigenvalues --- 0.00889 0.01216 0.01376 0.01726 0.01872 Eigenvalues --- 0.02108 0.02449 0.02609 0.02914 0.03058 Eigenvalues --- 0.03158 0.03421 0.03564 0.03630 0.03919 Eigenvalues --- 0.04057 0.04413 0.04789 0.04915 0.05470 Eigenvalues --- 0.05689 0.06100 0.06421 0.07392 0.07462 Eigenvalues --- 0.08460 0.09225 0.09440 0.09581 0.10034 Eigenvalues --- 0.12222 0.13033 0.13537 0.16788 0.17181 Eigenvalues --- 0.18669 0.20142 0.21810 0.22647 0.25228 Eigenvalues --- 0.28519 0.32003 0.35341 0.37629 0.39191 Eigenvalues --- 0.39605 0.39646 0.39684 0.40181 0.40450 Eigenvalues --- 0.40846 0.41905 0.43554 0.44185 0.52273 Eigenvalues --- 0.59999 0.92195 0.93039 Eigenvectors required to have negative eigenvalues: R8 D72 D71 D34 D28 1 0.49309 -0.31523 -0.30079 0.29027 0.27293 D31 R16 A33 D57 D54 1 0.27266 0.19261 0.15085 -0.14587 -0.13668 RFO step: Lambda0=1.954820032D-04 Lambda=-2.73749641D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.06856092 RMS(Int)= 0.00663375 Iteration 2 RMS(Cart)= 0.00439829 RMS(Int)= 0.00109507 Iteration 3 RMS(Cart)= 0.00011808 RMS(Int)= 0.00109195 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00109195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65024 -0.00163 0.00000 -0.00783 -0.00609 2.64416 R2 2.78854 -0.01843 0.00000 -0.08954 -0.08860 2.69994 R3 2.07953 0.00011 0.00000 0.00202 0.00202 2.08155 R4 2.52950 0.04173 0.00000 0.14244 0.14318 2.67268 R5 2.08788 0.00128 0.00000 -0.00374 -0.00374 2.08415 R6 2.84828 -0.02201 0.00000 -0.08176 -0.08298 2.76530 R7 2.08137 0.00038 0.00000 0.00028 0.00028 2.08165 R8 6.13436 -0.00068 0.00000 0.03870 0.03836 6.17271 R9 2.88217 -0.00033 0.00000 -0.01501 -0.01635 2.86582 R10 2.12522 -0.00126 0.00000 0.00117 0.00117 2.12640 R11 2.13597 -0.00134 0.00000 -0.00010 -0.00010 2.13587 R12 2.88198 0.00119 0.00000 0.02236 0.02243 2.90440 R13 2.12374 -0.00130 0.00000 -0.00245 -0.00245 2.12128 R14 2.12223 -0.00009 0.00000 0.00045 0.00045 2.12268 R15 2.13310 0.00035 0.00000 0.00249 0.00249 2.13560 R16 2.97083 -0.00234 0.00000 0.00123 0.00122 2.97205 R17 2.72998 0.00394 0.00000 0.01979 0.01950 2.74948 R18 2.05281 -0.00077 0.00000 -0.00184 -0.00184 2.05097 R19 2.64308 0.03027 0.00000 0.00533 0.00518 2.64826 R20 2.86039 0.01356 0.00000 0.00814 0.00804 2.86843 R21 2.15358 -0.00019 0.00000 -0.00524 -0.00524 2.14833 R22 2.62607 -0.00546 0.00000 -0.04792 -0.04761 2.57846 R23 2.31571 -0.00452 0.00000 -0.00188 -0.00188 2.31383 R24 2.73318 0.00619 0.00000 -0.00293 -0.00268 2.73050 R25 2.31590 0.00330 0.00000 -0.00195 -0.00195 2.31395 A1 2.09266 0.00020 0.00000 -0.02573 -0.02637 2.06628 A2 2.10468 0.00037 0.00000 0.00644 0.00677 2.11145 A3 2.07732 -0.00049 0.00000 0.02019 0.02049 2.09781 A4 2.10943 -0.00483 0.00000 -0.00740 -0.00833 2.10110 A5 2.06818 0.00084 0.00000 0.01185 0.01231 2.08049 A6 2.09848 0.00406 0.00000 -0.00338 -0.00293 2.09554 A7 2.10174 -0.00051 0.00000 0.02261 0.02221 2.12395 A8 2.12018 0.00200 0.00000 -0.00935 -0.00784 2.11234 A9 1.25579 -0.00286 0.00000 -0.03033 -0.03114 1.22465 A10 2.06117 -0.00148 0.00000 -0.01261 -0.01490 2.04628 A11 1.56685 0.00253 0.00000 0.03818 0.03747 1.60431 A12 1.88520 0.00090 0.00000 0.04349 0.04464 1.92984 A13 2.02070 -0.00234 0.00000 -0.04455 -0.04415 1.97655 A14 1.91141 -0.00078 0.00000 0.00915 0.00867 1.92008 A15 1.85555 0.00082 0.00000 0.01483 0.01530 1.87085 A16 1.93018 0.00215 0.00000 0.01130 0.01029 1.94046 A17 1.87998 0.00043 0.00000 0.02029 0.02111 1.90109 A18 1.85730 -0.00016 0.00000 -0.00819 -0.00838 1.84892 A19 1.98079 0.00545 0.00000 0.02324 0.02286 2.00365 A20 1.92079 -0.00387 0.00000 -0.02418 -0.02505 1.89574 A21 1.89160 0.00060 0.00000 0.01553 0.01681 1.90842 A22 1.90774 -0.00006 0.00000 -0.00018 0.00040 1.90814 A23 1.89555 -0.00336 0.00000 -0.01942 -0.01990 1.87565 A24 1.86350 0.00099 0.00000 0.00416 0.00415 1.86765 A25 1.92348 0.00383 0.00000 0.01749 0.01802 1.94150 A26 1.95739 -0.00494 0.00000 -0.00639 -0.00587 1.95152 A27 1.95505 0.00182 0.00000 -0.00419 -0.00595 1.94910 A28 1.90135 0.00261 0.00000 0.00034 -0.00039 1.90096 A29 1.92439 -0.00652 0.00000 -0.03538 -0.03510 1.88928 A30 1.79838 0.00293 0.00000 0.02729 0.02853 1.82690 A31 1.47339 -0.00433 0.00000 -0.08321 -0.08353 1.38986 A32 0.77445 0.00175 0.00000 0.06487 0.06728 0.84173 A33 2.86783 0.00862 0.00000 0.10489 0.10565 2.97348 A34 2.17519 -0.00102 0.00000 0.00622 0.00668 2.18187 A35 1.92822 -0.00413 0.00000 -0.01894 -0.01846 1.90976 A36 2.14876 0.00531 0.00000 0.01633 0.01547 2.16423 A37 2.05611 0.00242 0.00000 0.03710 0.03260 2.08871 A38 2.07017 -0.00281 0.00000 -0.07527 -0.07160 1.99857 A39 1.78846 0.00064 0.00000 -0.00648 -0.00617 1.78229 A40 1.79302 -0.00118 0.00000 -0.00140 -0.00163 1.79139 A41 1.92347 -0.00117 0.00000 0.00607 0.00756 1.93103 A42 1.81913 0.00219 0.00000 0.04655 0.04549 1.86462 A43 1.89884 0.00631 0.00000 0.01064 0.01036 1.90920 A44 2.28693 0.00181 0.00000 0.01199 0.01195 2.29888 A45 2.09715 -0.00813 0.00000 -0.02317 -0.02314 2.07402 A46 1.88558 0.00146 0.00000 0.00463 0.00470 1.89027 A47 1.88677 -0.00236 0.00000 0.00944 0.00895 1.89572 A48 2.42022 0.00201 0.00000 0.00600 0.00609 2.42631 A49 1.97619 0.00035 0.00000 -0.01550 -0.01543 1.96076 D1 -0.15113 0.00044 0.00000 0.01412 0.01390 -0.13723 D2 2.86304 0.00136 0.00000 0.02343 0.02342 2.88646 D3 3.13173 -0.00026 0.00000 0.00507 0.00490 3.13663 D4 -0.13728 0.00066 0.00000 0.01438 0.01441 -0.12287 D5 0.73687 -0.00345 0.00000 -0.01005 -0.01023 0.72664 D6 2.85832 -0.00078 0.00000 -0.00166 -0.00203 2.85629 D7 -1.41250 0.00090 0.00000 0.02581 0.02619 -1.38632 D8 -2.54378 -0.00269 0.00000 -0.00218 -0.00237 -2.54614 D9 -0.42233 -0.00002 0.00000 0.00621 0.00584 -0.41649 D10 1.59004 0.00166 0.00000 0.03368 0.03405 1.62409 D11 -0.36436 0.00059 0.00000 0.00501 0.00587 -0.35849 D12 2.76268 0.00111 0.00000 0.05904 0.05934 2.82201 D13 1.00900 0.00207 0.00000 0.02219 0.02148 1.03048 D14 2.90685 -0.00009 0.00000 -0.00556 -0.00483 2.90203 D15 -0.24929 0.00042 0.00000 0.04847 0.04864 -0.20065 D16 -2.00297 0.00139 0.00000 0.01162 0.01078 -1.99219 D17 0.23448 -0.00230 0.00000 -0.05496 -0.05413 0.18035 D18 2.43081 -0.00187 0.00000 -0.06682 -0.06710 2.36371 D19 -1.85236 -0.00201 0.00000 -0.06418 -0.06446 -1.91683 D20 -2.89304 -0.00282 0.00000 -0.10721 -0.10571 -2.99875 D21 -0.69671 -0.00240 0.00000 -0.11907 -0.11868 -0.81539 D22 1.30330 -0.00253 0.00000 -0.11643 -0.11604 1.18726 D23 -0.96632 -0.00063 0.00000 -0.03796 -0.03621 -1.00253 D24 1.23001 -0.00021 0.00000 -0.04981 -0.04918 1.18083 D25 -3.05316 -0.00034 0.00000 -0.04717 -0.04654 -3.09970 D26 -1.50396 0.00302 0.00000 -0.05591 -0.05462 -1.55857 D27 2.04957 -0.00148 0.00000 -0.13775 -0.13485 1.91472 D28 1.32741 -0.00040 0.00000 -0.08567 -0.08578 1.24163 D29 0.62998 0.00209 0.00000 -0.04009 -0.03932 0.59067 D30 -2.09968 -0.00240 0.00000 -0.12193 -0.11955 -2.21923 D31 -2.82183 -0.00132 0.00000 -0.06985 -0.07048 -2.89231 D32 2.71741 0.00161 0.00000 -0.03151 -0.03026 2.68715 D33 -0.01225 -0.00288 0.00000 -0.11335 -0.11050 -0.12275 D34 -0.73440 -0.00180 0.00000 -0.06127 -0.06143 -0.79583 D35 0.36603 -0.00102 0.00000 0.05857 0.05812 0.42415 D36 2.51010 -0.00011 0.00000 0.05674 0.05575 2.56586 D37 -1.74115 -0.00071 0.00000 0.05727 0.05624 -1.68492 D38 -1.82072 0.00008 0.00000 0.07209 0.07253 -1.74819 D39 0.32335 0.00099 0.00000 0.07026 0.07017 0.39352 D40 2.35528 0.00039 0.00000 0.07078 0.07065 2.42593 D41 2.43949 -0.00113 0.00000 0.06419 0.06452 2.50401 D42 -1.69962 -0.00022 0.00000 0.06236 0.06216 -1.63747 D43 0.33230 -0.00082 0.00000 0.06288 0.06264 0.39494 D44 -0.80514 -0.00251 0.00000 -0.06609 -0.06682 -0.87196 D45 -2.95957 -0.00059 0.00000 -0.06977 -0.07112 -3.03069 D46 1.36203 -0.00206 0.00000 -0.08385 -0.08634 1.27569 D47 -2.95639 -0.00128 0.00000 -0.05092 -0.05060 -3.00699 D48 1.17237 0.00064 0.00000 -0.05461 -0.05490 1.11748 D49 -0.78921 -0.00084 0.00000 -0.06868 -0.07012 -0.85934 D50 1.29982 -0.00057 0.00000 -0.04500 -0.04482 1.25500 D51 -0.85461 0.00135 0.00000 -0.04868 -0.04911 -0.90372 D52 -2.81619 -0.00012 0.00000 -0.06276 -0.06434 -2.88053 D53 0.40314 0.00327 0.00000 -0.10144 -0.10320 0.29994 D54 -1.77601 0.00546 0.00000 -0.06062 -0.06120 -1.83721 D55 2.51679 0.00366 0.00000 -0.07721 -0.07884 2.43795 D56 -1.74572 0.00178 0.00000 -0.09542 -0.09738 -1.84310 D57 2.35832 0.00396 0.00000 -0.05460 -0.05539 2.30293 D58 0.36793 0.00216 0.00000 -0.07119 -0.07302 0.29491 D59 2.51040 0.00009 0.00000 -0.09460 -0.09582 2.41457 D60 0.33125 0.00228 0.00000 -0.05378 -0.05383 0.27742 D61 -1.65914 0.00048 0.00000 -0.07037 -0.07146 -1.73061 D62 0.51709 0.00601 0.00000 0.11789 0.11898 0.63607 D63 2.82777 0.00296 0.00000 0.04211 0.04414 2.87191 D64 -1.52525 0.00443 0.00000 0.09641 0.09807 -1.42719 D65 0.86430 0.00268 0.00000 0.07565 0.07283 0.93713 D66 -3.10820 -0.00037 0.00000 -0.00012 -0.00202 -3.11022 D67 -1.17804 0.00110 0.00000 0.05417 0.05191 -1.12613 D68 -2.53629 0.00410 0.00000 0.09244 0.09021 -2.44608 D69 -0.22561 0.00105 0.00000 0.01666 0.01536 -0.21025 D70 1.70455 0.00252 0.00000 0.07095 0.06929 1.77384 D71 -2.66784 0.00331 0.00000 0.01931 0.01979 -2.64805 D72 0.47066 0.00209 0.00000 -0.01128 -0.01160 0.45906 D73 0.14346 0.00033 0.00000 -0.00731 -0.00663 0.13683 D74 -3.00123 -0.00089 0.00000 -0.03790 -0.03802 -3.03925 D75 3.03071 0.00064 0.00000 0.00751 0.00906 3.03977 D76 -0.11398 -0.00058 0.00000 -0.02308 -0.02233 -0.13631 D77 2.53414 0.00047 0.00000 -0.02457 -0.02495 2.50919 D78 -0.63228 -0.00041 0.00000 -0.05143 -0.05205 -0.68433 D79 0.23179 0.00045 0.00000 -0.01504 -0.01401 0.21778 D80 -2.93464 -0.00043 0.00000 -0.04190 -0.04110 -2.97574 D81 -1.77534 0.00138 0.00000 -0.03826 -0.03915 -1.81450 D82 1.34142 0.00050 0.00000 -0.06512 -0.06625 1.27517 D83 -0.15531 0.00048 0.00000 0.01215 0.01137 -0.14394 D84 3.00795 0.00112 0.00000 0.03507 0.03395 3.04189 D85 0.01266 -0.00057 0.00000 -0.00463 -0.00446 0.00820 D86 -3.12671 0.00031 0.00000 0.01733 0.01777 -3.10894 Item Value Threshold Converged? Maximum Force 0.041732 0.000450 NO RMS Force 0.005387 0.000300 NO Maximum Displacement 0.313040 0.001800 NO RMS Displacement 0.070994 0.001200 NO Predicted change in Energy=-1.643923D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.687773 0.242837 -1.171614 2 6 0 2.260023 -0.997529 -0.868535 3 6 0 2.395497 -1.413357 0.476471 4 6 0 2.376519 -0.455794 1.582841 5 6 0 1.955369 0.938533 1.160539 6 6 0 1.094304 0.994432 -0.111326 7 1 0 2.556499 -2.473275 0.729636 8 1 0 2.500879 -1.693940 -1.689114 9 1 0 1.581739 0.578432 -2.215383 10 1 0 1.725847 -0.842310 2.415545 11 1 0 3.424601 -0.410518 2.003488 12 1 0 1.396645 1.416457 2.008773 13 1 0 2.870200 1.563675 0.976085 14 1 0 0.936913 2.075658 -0.399984 15 6 0 -0.751739 -0.860359 -0.200918 16 6 0 -0.343000 0.463469 0.243296 17 6 0 -1.478214 1.343618 -0.247287 18 8 0 -2.523804 0.558666 -0.637613 19 1 0 -0.203191 -1.777568 -0.011824 20 1 0 -0.346408 0.524020 1.378525 21 6 0 -2.087925 -0.818845 -0.621394 22 8 0 -2.963237 -1.588508 -0.996655 23 8 0 -1.604028 2.560681 -0.293661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399227 0.000000 3 C 2.441319 1.414322 0.000000 4 C 2.923949 2.513223 1.463332 0.000000 5 C 2.448375 2.821045 2.488583 1.516527 0.000000 6 C 1.428745 2.429027 2.799295 2.572436 1.536944 7 H 3.427347 2.195422 1.101563 2.197858 3.491055 8 H 2.163343 1.102883 2.186228 3.500594 3.917655 9 H 1.101508 2.181220 3.446085 4.015943 3.415571 10 H 3.747894 3.330859 2.129445 1.125240 2.190690 11 H 3.677597 3.154258 2.096789 1.130253 2.165443 12 H 3.402500 3.853784 3.369495 2.155666 1.122535 13 H 2.784845 3.214764 3.055761 2.165671 1.123273 14 H 2.125661 3.378556 3.881864 3.523111 2.183012 15 C 2.847896 3.087918 3.266459 3.623736 3.523920 16 C 2.484892 3.185343 3.328094 3.167839 2.519825 17 C 3.477007 4.454362 4.809405 4.631006 3.733036 18 O 4.257028 5.035878 5.415679 5.474734 4.841553 19 H 3.000483 2.722101 2.669131 3.308314 3.662106 20 H 3.274167 3.762695 3.476374 2.901054 2.348939 21 C 3.960531 4.358630 4.654012 4.992165 4.755195 22 O 5.001633 5.258147 5.560289 6.037370 5.935664 23 O 4.120577 5.284148 5.690543 5.335272 4.173172 6 7 8 9 10 6 C 0.000000 7 H 3.856193 0.000000 8 H 3.419826 2.541812 0.000000 9 H 2.199479 4.351575 2.507080 0.000000 10 H 3.187090 2.488437 4.263118 4.846109 0.000000 11 H 3.446245 2.575125 4.016933 4.708825 1.800556 12 H 2.182736 4.255757 4.956639 4.310457 2.318591 13 H 2.158775 4.056614 4.225132 3.579987 3.028259 14 H 1.130109 4.959022 4.279920 2.439910 4.130879 15 C 2.618425 3.796296 3.672752 3.401957 3.603420 16 C 1.572743 4.155489 4.059097 3.124570 3.271674 17 C 2.599667 5.639323 5.209492 3.717826 4.704781 18 O 3.682061 6.072192 5.606008 4.398322 5.417014 19 H 3.062250 2.941030 3.183126 3.686785 3.238520 20 H 2.125228 4.222760 4.736750 4.078834 2.690076 21 C 3.697935 5.112054 4.791966 4.237879 4.875285 22 O 4.890708 5.850673 5.508827 5.180515 5.847002 23 O 3.125280 6.610434 6.074484 4.215619 5.477975 11 12 13 14 15 11 H 0.000000 12 H 2.729555 0.000000 13 H 2.293546 1.805404 0.000000 14 H 4.259852 2.539294 2.427610 0.000000 15 C 4.743794 3.831733 4.514390 3.392842 0.000000 16 C 4.249347 2.655459 3.474491 2.156650 1.454962 17 C 5.672793 3.655124 4.522585 2.528248 2.321085 18 O 6.580141 4.807191 5.719209 3.786066 2.311829 19 H 4.369346 4.104154 4.646031 4.037061 1.085326 20 H 3.935029 2.057156 3.404322 2.686558 2.139028 21 C 6.119206 4.904751 5.728119 4.192471 1.401398 22 O 7.154928 6.088595 6.917872 5.384543 2.460513 23 O 6.276307 3.951517 4.756573 2.589002 3.526828 16 17 18 19 20 16 C 0.000000 17 C 1.517909 0.000000 18 O 2.353927 1.364464 0.000000 19 H 2.259841 3.379783 3.351843 0.000000 20 H 1.136848 2.143826 2.967670 2.692748 0.000000 21 C 2.331690 2.277707 1.444919 2.200670 2.972515 22 O 3.551582 3.371085 2.220894 2.936578 4.117287 23 O 2.505357 1.224427 2.229878 4.567514 2.919897 21 22 23 21 C 0.000000 22 O 1.224489 0.000000 23 O 3.429688 4.422377 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331844 -0.043662 -1.475333 2 6 0 -2.088794 1.076419 -1.114391 3 6 0 -2.583672 1.210874 0.203686 4 6 0 -2.726078 0.057396 1.092814 5 6 0 -2.070233 -1.198966 0.553114 6 6 0 -0.930642 -0.952135 -0.448188 7 1 0 -2.912450 2.188776 0.589760 8 1 0 -2.200646 1.904864 -1.833778 9 1 0 -0.945555 -0.160573 -2.500239 10 1 0 -2.337070 0.310908 2.117787 11 1 0 -3.833104 -0.132314 1.219210 12 1 0 -1.681394 -1.800002 1.417778 13 1 0 -2.842877 -1.829247 0.035901 14 1 0 -0.594639 -1.944130 -0.872681 15 6 0 0.674896 0.991145 0.260376 16 6 0 0.316035 -0.416212 0.346861 17 6 0 1.622611 -1.113221 0.013566 18 8 0 2.641050 -0.205729 0.045240 19 1 0 0.002423 1.818789 0.462167 20 1 0 0.055965 -0.698425 1.416975 21 6 0 2.069298 1.113120 0.191968 22 8 0 2.921393 1.992499 0.192107 23 8 0 1.885044 -2.287669 -0.212311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3997506 0.6083958 0.4965218 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3383408518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.011436 0.001510 0.010384 Ang= -1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.113263984634E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012726113 -0.017331935 -0.009996678 2 6 0.001888963 -0.013568327 0.034043744 3 6 -0.002778488 0.008752233 -0.046641886 4 6 -0.000372057 0.002876438 -0.001006928 5 6 -0.000617934 0.005955418 -0.000535451 6 6 -0.006228844 0.016001992 0.018242130 7 1 0.002354313 0.000058134 -0.002534264 8 1 0.000591251 -0.000027548 0.001934557 9 1 -0.000436770 -0.001003106 -0.000482341 10 1 -0.001736538 0.000095516 -0.000649380 11 1 -0.000317838 -0.000113670 0.001280818 12 1 -0.000092745 0.001381876 -0.000591598 13 1 -0.000007502 -0.000362357 -0.000031047 14 1 0.000646448 0.000745062 0.001024229 15 6 0.020729179 -0.009752830 0.025412198 16 6 0.009882108 -0.003149453 0.007631594 17 6 0.002021950 0.008363084 0.003217510 18 8 -0.014952818 -0.000007724 -0.007133933 19 1 0.000359054 0.001364342 -0.002256287 20 1 -0.001207167 -0.000798080 -0.001219889 21 6 -0.019166853 0.001941198 -0.018831081 22 8 -0.004047265 -0.005127380 -0.000252756 23 8 0.000763439 0.003707116 -0.000623260 ------------------------------------------------------------------- Cartesian Forces: Max 0.046641886 RMS 0.010326665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037210474 RMS 0.004940172 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 --- -0.04359 -0.02430 -0.00763 0.00527 0.00711 Eigenvalues --- 0.00892 0.01203 0.01376 0.01731 0.01887 Eigenvalues --- 0.02177 0.02447 0.02634 0.02896 0.03021 Eigenvalues --- 0.03133 0.03462 0.03543 0.03605 0.03926 Eigenvalues --- 0.04056 0.04334 0.04741 0.04878 0.05490 Eigenvalues --- 0.05694 0.06093 0.06425 0.07424 0.07464 Eigenvalues --- 0.08982 0.09222 0.09433 0.09551 0.10052 Eigenvalues --- 0.12202 0.13128 0.13488 0.16911 0.17248 Eigenvalues --- 0.18648 0.20979 0.21958 0.24978 0.27326 Eigenvalues --- 0.30743 0.32167 0.35416 0.37732 0.39279 Eigenvalues --- 0.39605 0.39658 0.39731 0.40206 0.40451 Eigenvalues --- 0.40855 0.43130 0.43790 0.44382 0.52098 Eigenvalues --- 0.59699 0.92194 0.93140 Eigenvectors required to have negative eigenvalues: R8 D72 D71 D34 D31 1 -0.50019 0.32176 0.31637 -0.29602 -0.28525 D28 R16 A33 D57 D54 1 -0.28285 -0.19557 -0.14289 0.13715 0.12784 RFO step: Lambda0=1.439585181D-04 Lambda=-3.28492101D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.05214842 RMS(Int)= 0.00256817 Iteration 2 RMS(Cart)= 0.00212844 RMS(Int)= 0.00052099 Iteration 3 RMS(Cart)= 0.00001640 RMS(Int)= 0.00052082 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00052082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64416 -0.00026 0.00000 0.00625 0.00673 2.65089 R2 2.69994 0.02074 0.00000 0.05573 0.05590 2.75584 R3 2.08155 0.00019 0.00000 -0.00081 -0.00081 2.08074 R4 2.67268 -0.03721 0.00000 -0.12249 -0.12202 2.55067 R5 2.08415 -0.00129 0.00000 0.00227 0.00227 2.08641 R6 2.76530 0.00862 0.00000 0.02971 0.02942 2.79471 R7 2.08165 -0.00029 0.00000 0.00446 0.00446 2.08612 R8 6.17271 -0.00129 0.00000 0.19537 0.19417 6.36688 R9 2.86582 0.00254 0.00000 -0.01449 -0.01410 2.85172 R10 2.12640 0.00049 0.00000 0.00085 0.00085 2.12724 R11 2.13587 0.00018 0.00000 -0.00131 -0.00131 2.13456 R12 2.90440 -0.00560 0.00000 -0.01638 -0.01602 2.88838 R13 2.12128 0.00019 0.00000 0.00145 0.00145 2.12273 R14 2.12268 -0.00020 0.00000 0.00059 0.00059 2.12327 R15 2.13560 0.00036 0.00000 -0.00126 -0.00126 2.13434 R16 2.97205 0.00355 0.00000 0.03626 0.03688 3.00894 R17 2.74948 0.00378 0.00000 -0.00428 -0.00378 2.74570 R18 2.05097 -0.00136 0.00000 -0.00866 -0.00866 2.04230 R19 2.64826 0.02868 0.00000 0.09654 0.09639 2.74465 R20 2.86843 0.01269 0.00000 0.05281 0.05285 2.92129 R21 2.14833 -0.00126 0.00000 -0.01004 -0.01004 2.13830 R22 2.57846 0.01707 0.00000 0.04642 0.04656 2.62502 R23 2.31383 0.00363 0.00000 -0.00255 -0.00255 2.31128 R24 2.73050 0.00705 0.00000 -0.01374 -0.01376 2.71674 R25 2.31395 0.00619 0.00000 0.00090 0.00090 2.31485 A1 2.06628 -0.00039 0.00000 0.00064 0.00017 2.06646 A2 2.11145 -0.00069 0.00000 -0.00241 -0.00216 2.10929 A3 2.09781 0.00101 0.00000 0.00028 0.00043 2.09824 A4 2.10110 0.00423 0.00000 0.01040 0.01022 2.11132 A5 2.08049 -0.00047 0.00000 -0.00975 -0.00987 2.07062 A6 2.09554 -0.00369 0.00000 0.00197 0.00195 2.09750 A7 2.12395 0.00163 0.00000 0.02888 0.02757 2.15151 A8 2.11234 -0.00319 0.00000 -0.01187 -0.01125 2.10108 A9 1.22465 0.00366 0.00000 -0.02261 -0.02206 1.20259 A10 2.04628 0.00153 0.00000 -0.01713 -0.01641 2.02987 A11 1.60431 -0.00233 0.00000 -0.02908 -0.02881 1.57550 A12 1.92984 -0.00030 0.00000 0.06703 0.06748 1.99732 A13 1.97655 0.00410 0.00000 -0.00115 -0.00140 1.97514 A14 1.92008 -0.00066 0.00000 -0.00713 -0.00746 1.91263 A15 1.87085 -0.00163 0.00000 0.00295 0.00345 1.87430 A16 1.94046 -0.00152 0.00000 0.00234 0.00254 1.94300 A17 1.90109 -0.00129 0.00000 0.00340 0.00333 1.90442 A18 1.84892 0.00076 0.00000 -0.00015 -0.00019 1.84873 A19 2.00365 -0.00567 0.00000 -0.00317 -0.00307 2.00058 A20 1.89574 0.00443 0.00000 0.00193 0.00148 1.89721 A21 1.90842 -0.00036 0.00000 0.00801 0.00840 1.91682 A22 1.90814 -0.00032 0.00000 -0.00096 -0.00057 1.90757 A23 1.87565 0.00315 0.00000 0.00188 0.00143 1.87708 A24 1.86765 -0.00103 0.00000 -0.00819 -0.00817 1.85948 A25 1.94150 -0.00433 0.00000 -0.00619 -0.00699 1.93452 A26 1.95152 0.00458 0.00000 0.00815 0.00827 1.95979 A27 1.94910 -0.00244 0.00000 -0.01342 -0.01276 1.93634 A28 1.90096 -0.00121 0.00000 -0.00170 -0.00150 1.89945 A29 1.88928 0.00401 0.00000 -0.00042 -0.00076 1.88853 A30 1.82690 -0.00032 0.00000 0.01467 0.01471 1.84161 A31 1.38986 0.00219 0.00000 -0.04182 -0.04144 1.34842 A32 0.84173 -0.00156 0.00000 0.01890 0.02051 0.86223 A33 2.97348 -0.00495 0.00000 0.02926 0.02880 3.00228 A34 2.18187 -0.00012 0.00000 0.00533 0.00316 2.18504 A35 1.90976 0.00248 0.00000 0.01145 0.01185 1.92161 A36 2.16423 -0.00234 0.00000 0.00113 -0.00014 2.16409 A37 2.08871 -0.00121 0.00000 0.00998 0.00958 2.09829 A38 1.99857 0.00368 0.00000 -0.00952 -0.00839 1.99018 A39 1.78229 -0.00128 0.00000 -0.01166 -0.01233 1.76996 A40 1.79139 -0.00209 0.00000 -0.01833 -0.01882 1.77257 A41 1.93103 0.00152 0.00000 0.01305 0.01360 1.94463 A42 1.86462 -0.00040 0.00000 0.02069 0.02059 1.88521 A43 1.90920 0.00452 0.00000 0.01812 0.01816 1.92736 A44 2.29888 -0.00323 0.00000 -0.00416 -0.00418 2.29471 A45 2.07402 -0.00127 0.00000 -0.01374 -0.01378 2.06024 A46 1.89027 -0.00210 0.00000 -0.00580 -0.00569 1.88458 A47 1.89572 -0.00292 0.00000 -0.00466 -0.00489 1.89083 A48 2.42631 -0.00013 0.00000 -0.02033 -0.02025 2.40606 A49 1.96076 0.00303 0.00000 0.02468 0.02475 1.98551 D1 -0.13723 -0.00002 0.00000 -0.01623 -0.01628 -0.15350 D2 2.88646 0.00043 0.00000 0.00937 0.00889 2.89535 D3 3.13663 0.00054 0.00000 -0.00343 -0.00351 3.13311 D4 -0.12287 0.00099 0.00000 0.02217 0.02166 -0.10122 D5 0.72664 0.00127 0.00000 -0.02313 -0.02335 0.70329 D6 2.85629 -0.00014 0.00000 -0.02398 -0.02446 2.83183 D7 -1.38632 0.00084 0.00000 -0.00897 -0.00898 -1.39529 D8 -2.54614 0.00058 0.00000 -0.03604 -0.03623 -2.58238 D9 -0.41649 -0.00083 0.00000 -0.03689 -0.03734 -0.45384 D10 1.62409 0.00015 0.00000 -0.02188 -0.02186 1.60223 D11 -0.35849 0.00082 0.00000 0.06923 0.06932 -0.28917 D12 2.82201 0.00196 0.00000 0.07320 0.07264 2.89465 D13 1.03048 -0.00039 0.00000 0.00274 0.00142 1.03190 D14 2.90203 0.00014 0.00000 0.04419 0.04455 2.94657 D15 -0.20065 0.00128 0.00000 0.04816 0.04787 -0.15278 D16 -1.99219 -0.00107 0.00000 -0.02230 -0.02334 -2.01553 D17 0.18035 0.00044 0.00000 -0.07005 -0.07077 0.10958 D18 2.36371 0.00099 0.00000 -0.07339 -0.07425 2.28946 D19 -1.91683 0.00067 0.00000 -0.07559 -0.07641 -1.99323 D20 -2.99875 -0.00077 0.00000 -0.07382 -0.07391 -3.07266 D21 -0.81539 -0.00022 0.00000 -0.07716 -0.07739 -0.89278 D22 1.18726 -0.00054 0.00000 -0.07935 -0.07955 1.10772 D23 -1.00253 -0.00205 0.00000 -0.01779 -0.01703 -1.01956 D24 1.18083 -0.00150 0.00000 -0.02113 -0.02052 1.16032 D25 -3.09970 -0.00183 0.00000 -0.02333 -0.02267 -3.12237 D26 -1.55857 -0.00354 0.00000 -0.06516 -0.06596 -1.62453 D27 1.91472 -0.00085 0.00000 -0.16072 -0.16040 1.75431 D28 1.24163 -0.00310 0.00000 -0.11434 -0.11493 1.12671 D29 0.59067 -0.00154 0.00000 -0.01763 -0.01800 0.57266 D30 -2.21923 0.00115 0.00000 -0.11320 -0.11245 -2.33168 D31 -2.89231 -0.00110 0.00000 -0.06682 -0.06697 -2.95928 D32 2.68715 -0.00100 0.00000 -0.03244 -0.03290 2.65425 D33 -0.12275 0.00169 0.00000 -0.12801 -0.12734 -0.25009 D34 -0.79583 -0.00056 0.00000 -0.08162 -0.08187 -0.87770 D35 0.42415 0.00184 0.00000 0.04006 0.03928 0.46343 D36 2.56586 0.00086 0.00000 0.03808 0.03753 2.60339 D37 -1.68492 0.00191 0.00000 0.03379 0.03323 -1.65168 D38 -1.74819 0.00077 0.00000 0.04858 0.04827 -1.69992 D39 0.39352 -0.00021 0.00000 0.04660 0.04652 0.44004 D40 2.42593 0.00084 0.00000 0.04232 0.04222 2.46816 D41 2.50401 0.00150 0.00000 0.04537 0.04502 2.54902 D42 -1.63747 0.00052 0.00000 0.04340 0.04327 -1.59420 D43 0.39494 0.00156 0.00000 0.03911 0.03897 0.43391 D44 -0.87196 0.00403 0.00000 0.02144 0.02078 -0.85119 D45 -3.03069 0.00198 0.00000 0.01646 0.01605 -3.01464 D46 1.27569 0.00090 0.00000 0.00034 -0.00005 1.27564 D47 -3.00699 0.00249 0.00000 0.02188 0.02144 -2.98554 D48 1.11748 0.00044 0.00000 0.01691 0.01671 1.13419 D49 -0.85934 -0.00064 0.00000 0.00079 0.00061 -0.85872 D50 1.25500 0.00216 0.00000 0.03102 0.03060 1.28560 D51 -0.90372 0.00011 0.00000 0.02605 0.02587 -0.87786 D52 -2.88053 -0.00096 0.00000 0.00993 0.00977 -2.87076 D53 0.29994 -0.00480 0.00000 -0.08291 -0.08354 0.21640 D54 -1.83721 -0.00420 0.00000 -0.05593 -0.05663 -1.89384 D55 2.43795 -0.00461 0.00000 -0.06918 -0.06989 2.36805 D56 -1.84310 -0.00054 0.00000 -0.06614 -0.06620 -1.90930 D57 2.30293 0.00006 0.00000 -0.03916 -0.03929 2.26365 D58 0.29491 -0.00035 0.00000 -0.05241 -0.05256 0.24235 D59 2.41457 -0.00081 0.00000 -0.07127 -0.07147 2.34310 D60 0.27742 -0.00021 0.00000 -0.04428 -0.04456 0.23286 D61 -1.73061 -0.00062 0.00000 -0.05753 -0.05783 -1.78843 D62 0.63607 -0.00447 0.00000 0.02529 0.02520 0.66128 D63 2.87191 -0.00222 0.00000 0.00312 0.00388 2.87580 D64 -1.42719 -0.00312 0.00000 0.02281 0.02329 -1.40389 D65 0.93713 -0.00251 0.00000 -0.05446 -0.05570 0.88143 D66 -3.11022 -0.00026 0.00000 -0.07663 -0.07702 3.09594 D67 -1.12613 -0.00116 0.00000 -0.05694 -0.05761 -1.18374 D68 -2.44608 -0.00276 0.00000 0.02351 0.02207 -2.42402 D69 -0.21025 -0.00051 0.00000 0.00134 0.00075 -0.20950 D70 1.77384 -0.00141 0.00000 0.02103 0.02016 1.79400 D71 -2.64805 0.00116 0.00000 0.05794 0.05795 -2.59010 D72 0.45906 0.00066 0.00000 0.04513 0.04493 0.50399 D73 0.13683 0.00114 0.00000 0.00769 0.00836 0.14519 D74 -3.03925 0.00065 0.00000 -0.00512 -0.00467 -3.04391 D75 3.03977 0.00126 0.00000 0.08539 0.08553 3.12530 D76 -0.13631 0.00077 0.00000 0.07258 0.07250 -0.06380 D77 2.50919 -0.00018 0.00000 -0.01336 -0.01272 2.49647 D78 -0.68433 0.00029 0.00000 -0.00831 -0.00799 -0.69231 D79 0.21778 0.00051 0.00000 -0.00498 -0.00462 0.21316 D80 -2.97574 0.00098 0.00000 0.00007 0.00011 -2.97562 D81 -1.81450 -0.00009 0.00000 -0.01964 -0.01943 -1.83393 D82 1.27517 0.00038 0.00000 -0.01459 -0.01470 1.26047 D83 -0.14394 0.00034 0.00000 0.00902 0.00904 -0.13490 D84 3.04189 0.00004 0.00000 0.00455 0.00485 3.04675 D85 0.00820 -0.00076 0.00000 -0.00910 -0.00934 -0.00113 D86 -3.10894 -0.00037 0.00000 0.00080 0.00104 -3.10790 Item Value Threshold Converged? Maximum Force 0.037210 0.000450 NO RMS Force 0.004940 0.000300 NO Maximum Displacement 0.284133 0.001800 NO RMS Displacement 0.053337 0.001200 NO Predicted change in Energy=-1.408905D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.703787 0.188081 -1.168361 2 6 0 2.293842 -1.037851 -0.826679 3 6 0 2.463067 -1.391172 0.464972 4 6 0 2.390264 -0.428864 1.585600 5 6 0 1.960698 0.952258 1.155193 6 6 0 1.100655 0.987021 -0.107870 7 1 0 2.706856 -2.434428 0.731119 8 1 0 2.538056 -1.750710 -1.633641 9 1 0 1.573889 0.477861 -2.222650 10 1 0 1.715035 -0.835769 2.389136 11 1 0 3.419689 -0.369151 2.046714 12 1 0 1.399034 1.434419 2.000093 13 1 0 2.865439 1.591289 0.966691 14 1 0 0.948608 2.062964 -0.415881 15 6 0 -0.789736 -0.853417 -0.229048 16 6 0 -0.348599 0.440959 0.261961 17 6 0 -1.503829 1.358003 -0.200867 18 8 0 -2.586251 0.597714 -0.625048 19 1 0 -0.231859 -1.775099 -0.143727 20 1 0 -0.314806 0.464341 1.392753 21 6 0 -2.177035 -0.780176 -0.652747 22 8 0 -3.046769 -1.545452 -1.050810 23 8 0 -1.618770 2.575652 -0.207011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402790 0.000000 3 C 2.395480 1.349754 0.000000 4 C 2.904509 2.489830 1.478899 0.000000 5 C 2.459445 2.828310 2.494081 1.509064 0.000000 6 C 1.458326 2.457741 2.800021 2.556494 1.528467 7 H 3.389945 2.132544 1.103925 2.202874 3.493742 8 H 2.161343 1.104081 2.130509 3.483193 3.926445 9 H 1.101078 2.182762 3.392232 3.998923 3.432856 10 H 3.701915 3.273732 2.137856 1.125689 2.186322 11 H 3.686669 3.157701 2.112240 1.129561 2.160922 12 H 3.418382 3.860498 3.387142 2.150853 1.123300 13 H 2.806577 3.233462 3.051016 2.165608 1.123587 14 H 2.156781 3.404918 3.873054 3.506210 2.173999 15 C 2.860888 3.146368 3.369209 3.685864 3.569520 16 C 2.514370 3.217843 3.362050 3.163855 2.528269 17 C 3.548741 4.533659 4.872122 4.642017 3.742523 18 O 4.343664 5.150829 5.535290 5.541348 4.895888 19 H 2.941203 2.718295 2.789363 3.417375 3.732690 20 H 3.272665 3.739987 3.467028 2.855242 2.339320 21 C 4.032885 4.481673 4.811773 5.098415 4.836405 22 O 5.058333 5.369359 5.716615 6.144815 6.014959 23 O 4.202865 5.361896 5.731374 5.320989 4.159760 6 7 8 9 10 6 C 0.000000 7 H 3.871705 0.000000 8 H 3.448082 2.467398 0.000000 9 H 2.226093 4.299976 2.498615 0.000000 10 H 3.151994 2.507676 4.206805 4.797303 0.000000 11 H 3.443741 2.550351 4.028771 4.727777 1.800231 12 H 2.175478 4.276526 4.964518 4.333260 2.324858 13 H 2.152738 4.035721 4.247100 3.616590 3.039307 14 H 1.129444 4.963223 4.307365 2.483534 4.105872 15 C 2.641112 3.955713 3.721856 3.366522 3.623407 16 C 1.592261 4.221820 4.090171 3.141754 3.226994 17 C 2.632416 5.742909 5.296582 3.786107 4.677803 18 O 3.743302 6.249005 5.726332 4.457966 5.444378 19 H 3.066951 3.136259 3.145293 3.557875 3.329885 20 H 2.128049 4.239229 4.712147 4.079030 2.608317 21 C 3.763393 5.338916 4.912858 4.256370 4.940076 22 O 4.950119 6.088493 5.618904 5.178560 5.917065 23 O 3.151008 6.685210 6.166999 4.319329 5.430656 11 12 13 14 15 11 H 0.000000 12 H 2.708891 0.000000 13 H 2.305855 1.800797 0.000000 14 H 4.252740 2.536707 2.410026 0.000000 15 C 4.809664 3.872206 4.557047 3.400298 0.000000 16 C 4.247542 2.657496 3.485676 2.184746 1.452964 17 C 5.681172 3.643717 4.528589 2.560791 2.324028 18 O 6.644130 4.844992 5.765566 3.832224 2.343089 19 H 4.484253 4.190082 4.707319 4.024711 1.080741 20 H 3.881859 2.060864 3.400808 2.724513 2.142961 21 C 6.227307 4.972953 5.802841 4.231926 1.452407 22 O 7.265908 6.160585 6.990254 5.420963 2.499680 23 O 6.255974 3.909074 4.738637 2.626387 3.527931 16 17 18 19 20 16 C 0.000000 17 C 1.545878 0.000000 18 O 2.412146 1.389103 0.000000 19 H 2.255909 3.381937 3.377140 0.000000 20 H 1.131538 2.179916 3.041180 2.717120 0.000000 21 C 2.381395 2.286747 1.437639 2.243363 3.033280 22 O 3.598516 3.396044 2.233049 2.966353 4.180178 23 O 2.527881 1.223077 2.241208 4.566898 2.952491 21 22 23 21 C 0.000000 22 O 1.224964 0.000000 23 O 3.431023 4.442372 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373708 0.074887 -1.464638 2 6 0 -2.156008 1.152447 -1.023398 3 6 0 -2.657561 1.179523 0.229418 4 6 0 -2.743141 -0.016444 1.095144 5 6 0 -2.078602 -1.231720 0.496172 6 6 0 -0.950354 -0.921009 -0.487051 7 1 0 -3.067846 2.115672 0.646480 8 1 0 -2.281931 2.023088 -1.690573 9 1 0 -0.972128 0.051018 -2.489594 10 1 0 -2.320911 0.222089 2.111018 11 1 0 -3.838799 -0.236959 1.258891 12 1 0 -1.679571 -1.871251 1.328984 13 1 0 -2.840309 -1.853382 -0.047693 14 1 0 -0.615501 -1.883642 -0.973728 15 6 0 0.706044 0.990362 0.273528 16 6 0 0.305692 -0.404568 0.344172 17 6 0 1.629026 -1.124612 -0.002327 18 8 0 2.691556 -0.230591 0.034604 19 1 0 0.047257 1.835376 0.414781 20 1 0 0.013138 -0.697691 1.397201 21 6 0 2.153348 1.091454 0.205879 22 8 0 3.003679 1.973151 0.215187 23 8 0 1.873287 -2.298339 -0.244436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4069415 0.5898275 0.4822745 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.0820583666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 -0.017443 -0.002291 0.001811 Ang= -2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.149410449275E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006306975 0.008382358 0.006806384 2 6 -0.003059914 0.003150791 -0.022877754 3 6 0.006781849 -0.008791025 0.023675665 4 6 0.002352560 -0.006703491 -0.002908847 5 6 -0.001540075 0.008813696 0.000943234 6 6 0.000940864 -0.003701378 -0.007800342 7 1 0.002079986 0.000101124 0.000774488 8 1 0.000016968 0.000090453 -0.001152765 9 1 -0.000586042 0.000061176 0.001055261 10 1 -0.001352695 0.000203519 -0.001475877 11 1 -0.000823299 -0.000238259 0.000559409 12 1 -0.000060629 0.001463593 -0.000191502 13 1 0.000547930 -0.000792510 -0.000249637 14 1 -0.000977730 -0.002172445 -0.000219802 15 6 -0.016551340 -0.000274462 0.011504025 16 6 -0.010580757 0.000090241 -0.008846222 17 6 0.000422543 -0.007304347 0.004367819 18 8 0.009425100 0.002629692 0.002175125 19 1 -0.000434360 -0.001149272 -0.001566315 20 1 -0.002201650 -0.000203683 -0.000627159 21 6 0.019129929 0.006699151 -0.006032058 22 8 0.002089051 0.000494697 0.002853949 23 8 0.000688688 -0.000849620 -0.000767076 ------------------------------------------------------------------- Cartesian Forces: Max 0.023675665 RMS 0.006438753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022750771 RMS 0.003181450 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04347 -0.02994 -0.00495 0.00528 0.00715 Eigenvalues --- 0.00894 0.01191 0.01375 0.01723 0.01871 Eigenvalues --- 0.02233 0.02445 0.02663 0.02813 0.02996 Eigenvalues --- 0.03164 0.03370 0.03566 0.03623 0.03936 Eigenvalues --- 0.04006 0.04225 0.04698 0.04840 0.05488 Eigenvalues --- 0.05690 0.06139 0.06427 0.07358 0.07651 Eigenvalues --- 0.09136 0.09284 0.09463 0.09593 0.10014 Eigenvalues --- 0.11986 0.13328 0.13404 0.16941 0.17579 Eigenvalues --- 0.18601 0.20885 0.21902 0.24910 0.28075 Eigenvalues --- 0.32005 0.35082 0.36850 0.37811 0.39273 Eigenvalues --- 0.39606 0.39665 0.39838 0.40228 0.40450 Eigenvalues --- 0.40912 0.43338 0.44094 0.45100 0.53168 Eigenvalues --- 0.59381 0.92207 0.93416 Eigenvectors required to have negative eigenvalues: R8 D72 D71 D34 D28 1 0.49476 -0.32472 -0.32116 0.30269 0.29192 D31 R16 A33 D57 D54 1 0.29003 0.19494 0.13612 -0.13234 -0.12147 RFO step: Lambda0=1.926754952D-04 Lambda=-3.24295193D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.05162836 RMS(Int)= 0.00184226 Iteration 2 RMS(Cart)= 0.00169755 RMS(Int)= 0.00067301 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00067300 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65089 0.00351 0.00000 0.01546 0.01608 2.66697 R2 2.75584 -0.00806 0.00000 -0.02081 -0.02142 2.73441 R3 2.08074 -0.00093 0.00000 0.00064 0.00064 2.08138 R4 2.55067 0.02275 0.00000 0.08102 0.08220 2.63286 R5 2.08641 0.00079 0.00000 -0.00170 -0.00170 2.08471 R6 2.79471 -0.00266 0.00000 0.00432 0.00489 2.79960 R7 2.08612 0.00055 0.00000 -0.00378 -0.00378 2.08233 R8 6.36688 0.00067 0.00000 0.20649 0.20636 6.57324 R9 2.85172 0.00854 0.00000 0.03573 0.03628 2.88800 R10 2.12724 -0.00032 0.00000 0.00084 0.00084 2.12808 R11 2.13456 -0.00053 0.00000 -0.00362 -0.00362 2.13095 R12 2.88838 0.00200 0.00000 -0.00634 -0.00647 2.88191 R13 2.12273 0.00051 0.00000 -0.00053 -0.00053 2.12220 R14 2.12327 0.00003 0.00000 -0.00145 -0.00145 2.12183 R15 2.13434 -0.00188 0.00000 -0.00284 -0.00284 2.13150 R16 3.00894 -0.00228 0.00000 0.01118 0.01026 3.01920 R17 2.74570 -0.00670 0.00000 -0.02844 -0.02913 2.71657 R18 2.04230 0.00063 0.00000 0.00600 0.00600 2.04831 R19 2.74465 -0.01915 0.00000 -0.07490 -0.07489 2.66976 R20 2.92129 -0.01188 0.00000 -0.04225 -0.04217 2.87911 R21 2.13830 -0.00070 0.00000 0.00008 0.00008 2.13838 R22 2.62502 -0.01023 0.00000 -0.01853 -0.01861 2.60642 R23 2.31128 -0.00091 0.00000 0.00266 0.00266 2.31394 R24 2.71674 -0.00153 0.00000 0.04171 0.04158 2.75833 R25 2.31485 -0.00272 0.00000 0.00029 0.00029 2.31513 A1 2.06646 0.00414 0.00000 0.03486 0.03396 2.10042 A2 2.10929 -0.00147 0.00000 -0.01688 -0.01639 2.09290 A3 2.09824 -0.00267 0.00000 -0.01796 -0.01758 2.08065 A4 2.11132 -0.00362 0.00000 0.00075 0.00167 2.11300 A5 2.07062 0.00091 0.00000 0.00022 -0.00029 2.07033 A6 2.09750 0.00265 0.00000 0.00001 -0.00044 2.09705 A7 2.15151 -0.00374 0.00000 -0.04809 -0.05014 2.10138 A8 2.10108 0.00232 0.00000 0.01335 0.01500 2.11608 A9 1.20259 -0.00288 0.00000 -0.05711 -0.05757 1.14502 A10 2.02987 0.00146 0.00000 0.03476 0.03512 2.06499 A11 1.57550 -0.00186 0.00000 -0.04736 -0.04817 1.52733 A12 1.99732 0.00270 0.00000 0.09279 0.09166 2.08898 A13 1.97514 0.00219 0.00000 0.04195 0.04215 2.01730 A14 1.91263 -0.00110 0.00000 -0.01746 -0.01693 1.89570 A15 1.87430 -0.00031 0.00000 -0.00101 -0.00143 1.87287 A16 1.94300 -0.00096 0.00000 -0.02349 -0.02329 1.91971 A17 1.90442 -0.00053 0.00000 -0.01116 -0.01163 1.89279 A18 1.84873 0.00063 0.00000 0.01000 0.00985 1.85858 A19 2.00058 -0.00072 0.00000 -0.01426 -0.01421 1.98638 A20 1.89721 0.00090 0.00000 0.01804 0.01843 1.91564 A21 1.91682 -0.00019 0.00000 -0.01553 -0.01587 1.90095 A22 1.90757 -0.00050 0.00000 -0.00400 -0.00429 1.90327 A23 1.87708 0.00069 0.00000 0.01549 0.01566 1.89273 A24 1.85948 -0.00016 0.00000 0.00104 0.00111 1.86058 A25 1.93452 0.00209 0.00000 0.00136 0.00130 1.93582 A26 1.95979 -0.00128 0.00000 0.00258 0.00309 1.96288 A27 1.93634 -0.00052 0.00000 -0.00878 -0.00944 1.92690 A28 1.89945 0.00007 0.00000 0.00444 0.00455 1.90400 A29 1.88853 -0.00038 0.00000 0.00946 0.00942 1.89794 A30 1.84161 -0.00006 0.00000 -0.00901 -0.00894 1.83267 A31 1.34842 0.00291 0.00000 -0.00558 -0.00587 1.34256 A32 0.86223 -0.00052 0.00000 -0.00291 -0.00139 0.86084 A33 3.00228 -0.00143 0.00000 -0.00914 -0.00906 2.99322 A34 2.18504 0.00246 0.00000 0.01155 0.00878 2.19382 A35 1.92161 -0.00164 0.00000 0.01279 0.01292 1.93453 A36 2.16409 -0.00067 0.00000 -0.01015 -0.01161 2.15248 A37 2.09829 -0.00061 0.00000 -0.01848 -0.01974 2.07854 A38 1.99018 -0.00329 0.00000 -0.01688 -0.01581 1.97437 A39 1.76996 0.00259 0.00000 0.01550 0.01538 1.78534 A40 1.77257 0.00365 0.00000 0.01805 0.01814 1.79071 A41 1.94463 -0.00165 0.00000 -0.00464 -0.00427 1.94036 A42 1.88521 -0.00113 0.00000 0.00756 0.00739 1.89260 A43 1.92736 -0.00292 0.00000 -0.00971 -0.00996 1.91740 A44 2.29471 0.00118 0.00000 0.00408 0.00400 2.29870 A45 2.06024 0.00179 0.00000 0.00684 0.00676 2.06700 A46 1.88458 -0.00022 0.00000 -0.00414 -0.00455 1.88002 A47 1.89083 0.00137 0.00000 -0.00904 -0.00930 1.88153 A48 2.40606 -0.00204 0.00000 0.00217 0.00219 2.40825 A49 1.98551 0.00071 0.00000 0.00770 0.00772 1.99323 D1 -0.15350 0.00062 0.00000 0.00339 0.00261 -0.15089 D2 2.89535 0.00001 0.00000 0.01546 0.01504 2.91039 D3 3.13311 0.00081 0.00000 0.00468 0.00416 3.13728 D4 -0.10122 0.00020 0.00000 0.01675 0.01660 -0.08462 D5 0.70329 0.00020 0.00000 -0.01987 -0.02021 0.68308 D6 2.83183 0.00089 0.00000 -0.01135 -0.01118 2.82065 D7 -1.39529 -0.00036 0.00000 -0.02687 -0.02665 -1.42194 D8 -2.58238 0.00012 0.00000 -0.02110 -0.02169 -2.60407 D9 -0.45384 0.00080 0.00000 -0.01258 -0.01267 -0.46650 D10 1.60223 -0.00045 0.00000 -0.02809 -0.02813 1.57409 D11 -0.28917 0.00063 0.00000 0.05729 0.05623 -0.23294 D12 2.89465 -0.00072 0.00000 0.05576 0.05611 2.95076 D13 1.03190 -0.00194 0.00000 -0.02247 -0.02126 1.01064 D14 2.94657 0.00135 0.00000 0.04503 0.04360 2.99018 D15 -0.15278 0.00000 0.00000 0.04349 0.04347 -0.10931 D16 -2.01553 -0.00123 0.00000 -0.03474 -0.03389 -2.04942 D17 0.10958 -0.00174 0.00000 -0.08031 -0.07929 0.03029 D18 2.28946 -0.00223 0.00000 -0.09384 -0.09252 2.19694 D19 -1.99323 -0.00222 0.00000 -0.09148 -0.09024 -2.08347 D20 -3.07266 -0.00041 0.00000 -0.07922 -0.07954 3.13098 D21 -0.89278 -0.00091 0.00000 -0.09275 -0.09277 -0.98555 D22 1.10772 -0.00090 0.00000 -0.09039 -0.09049 1.01722 D23 -1.01956 0.00202 0.00000 0.00979 0.00825 -1.01131 D24 1.16032 0.00152 0.00000 -0.00374 -0.00498 1.15534 D25 -3.12237 0.00154 0.00000 -0.00138 -0.00270 -3.12507 D26 -1.62453 0.00145 0.00000 -0.04331 -0.04537 -1.66990 D27 1.75431 0.00091 0.00000 -0.13621 -0.13763 1.61669 D28 1.12671 0.00055 0.00000 -0.06473 -0.06627 1.06044 D29 0.57266 -0.00102 0.00000 -0.05850 -0.05807 0.51460 D30 -2.33168 -0.00156 0.00000 -0.15139 -0.15033 -2.48200 D31 -2.95928 -0.00192 0.00000 -0.07991 -0.07897 -3.03825 D32 2.65425 0.00036 0.00000 -0.01992 -0.02000 2.63425 D33 -0.25009 -0.00019 0.00000 -0.11282 -0.11226 -0.36235 D34 -0.87770 -0.00054 0.00000 -0.04134 -0.04090 -0.91860 D35 0.46343 0.00009 0.00000 0.04422 0.04494 0.50836 D36 2.60339 -0.00037 0.00000 0.04282 0.04333 2.64672 D37 -1.65168 -0.00016 0.00000 0.04571 0.04613 -1.60555 D38 -1.69992 0.00063 0.00000 0.05385 0.05420 -1.64572 D39 0.44004 0.00017 0.00000 0.05245 0.05259 0.49264 D40 2.46816 0.00038 0.00000 0.05534 0.05539 2.52355 D41 2.54902 0.00075 0.00000 0.06212 0.06232 2.61135 D42 -1.59420 0.00028 0.00000 0.06073 0.06071 -1.53349 D43 0.43391 0.00050 0.00000 0.06361 0.06351 0.49743 D44 -0.85119 -0.00050 0.00000 0.00838 0.00944 -0.84175 D45 -3.01464 -0.00033 0.00000 0.00116 0.00149 -3.01315 D46 1.27564 -0.00010 0.00000 0.00453 0.00471 1.28034 D47 -2.98554 -0.00079 0.00000 -0.00208 -0.00134 -2.98688 D48 1.13419 -0.00061 0.00000 -0.00930 -0.00929 1.12490 D49 -0.85872 -0.00038 0.00000 -0.00593 -0.00607 -0.86479 D50 1.28560 -0.00072 0.00000 -0.00956 -0.00885 1.27675 D51 -0.87786 -0.00054 0.00000 -0.01678 -0.01680 -0.89465 D52 -2.87076 -0.00031 0.00000 -0.01341 -0.01358 -2.88434 D53 0.21640 0.00235 0.00000 -0.06267 -0.06284 0.15356 D54 -1.89384 0.00071 0.00000 -0.05676 -0.05746 -1.95130 D55 2.36805 0.00195 0.00000 -0.06745 -0.06815 2.29990 D56 -1.90930 0.00034 0.00000 -0.06507 -0.06467 -1.97397 D57 2.26365 -0.00130 0.00000 -0.05916 -0.05928 2.20436 D58 0.24235 -0.00006 0.00000 -0.06984 -0.06998 0.17237 D59 2.34310 0.00047 0.00000 -0.07011 -0.06981 2.27329 D60 0.23286 -0.00117 0.00000 -0.06420 -0.06442 0.16844 D61 -1.78843 0.00007 0.00000 -0.07489 -0.07512 -1.86355 D62 0.66128 0.00160 0.00000 0.03860 0.03765 0.69893 D63 2.87580 -0.00004 0.00000 0.01894 0.01864 2.89444 D64 -1.40389 -0.00008 0.00000 0.03524 0.03501 -1.36888 D65 0.88143 0.00139 0.00000 -0.04610 -0.04716 0.83427 D66 3.09594 -0.00025 0.00000 -0.06577 -0.06617 3.02977 D67 -1.18374 -0.00029 0.00000 -0.04946 -0.04980 -1.23355 D68 -2.42402 0.00227 0.00000 0.04547 0.04463 -2.37939 D69 -0.20950 0.00063 0.00000 0.02581 0.02562 -0.18388 D70 1.79400 0.00058 0.00000 0.04211 0.04199 1.83598 D71 -2.59010 0.00004 0.00000 0.00465 0.00487 -2.58523 D72 0.50399 0.00110 0.00000 0.02974 0.02984 0.53383 D73 0.14519 -0.00093 0.00000 -0.01921 -0.01859 0.12660 D74 -3.04391 0.00014 0.00000 0.00588 0.00639 -3.03753 D75 3.12530 0.00029 0.00000 0.07346 0.07286 -3.08503 D76 -0.06380 0.00136 0.00000 0.09855 0.09783 0.03403 D77 2.49647 -0.00105 0.00000 -0.05248 -0.05280 2.44367 D78 -0.69231 0.00014 0.00000 -0.02005 -0.02045 -0.71277 D79 0.21316 -0.00092 0.00000 -0.03165 -0.03112 0.18205 D80 -2.97562 0.00028 0.00000 0.00078 0.00123 -2.97439 D81 -1.83393 -0.00033 0.00000 -0.03795 -0.03808 -1.87201 D82 1.26047 0.00086 0.00000 -0.00551 -0.00574 1.25474 D83 -0.13490 0.00066 0.00000 0.02230 0.02202 -0.11288 D84 3.04675 -0.00035 0.00000 -0.00522 -0.00544 3.04131 D85 -0.00113 0.00003 0.00000 -0.00231 -0.00254 -0.00367 D86 -3.10790 -0.00066 0.00000 -0.02066 -0.02082 -3.12873 Item Value Threshold Converged? Maximum Force 0.022751 0.000450 NO RMS Force 0.003181 0.000300 NO Maximum Displacement 0.278337 0.001800 NO RMS Displacement 0.051927 0.001200 NO Predicted change in Energy=-1.052368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.661111 0.144594 -1.149411 2 6 0 2.292444 -1.073704 -0.819351 3 6 0 2.527947 -1.424853 0.508195 4 6 0 2.394920 -0.416432 1.585315 5 6 0 1.952804 0.975519 1.135207 6 6 0 1.077673 0.969675 -0.113738 7 1 0 2.854146 -2.441347 0.781267 8 1 0 2.529238 -1.782911 -1.630502 9 1 0 1.487954 0.405048 -2.205488 10 1 0 1.684165 -0.813251 2.363475 11 1 0 3.400905 -0.326539 2.086815 12 1 0 1.399114 1.485882 1.968354 13 1 0 2.864244 1.597489 0.927456 14 1 0 0.910876 2.032593 -0.452310 15 6 0 -0.814904 -0.833684 -0.250216 16 6 0 -0.373294 0.428020 0.278586 17 6 0 -1.495900 1.372189 -0.133163 18 8 0 -2.564790 0.646657 -0.616301 19 1 0 -0.241841 -1.753722 -0.252945 20 1 0 -0.323491 0.402603 1.408784 21 6 0 -2.153586 -0.751699 -0.694231 22 8 0 -3.017026 -1.505815 -1.126309 23 8 0 -1.591443 2.592161 -0.089599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411301 0.000000 3 C 2.441767 1.393250 0.000000 4 C 2.886512 2.494981 1.481484 0.000000 5 C 2.448469 2.852186 2.546707 1.528265 0.000000 6 C 1.446990 2.479709 2.867728 2.557971 1.525042 7 H 3.440630 2.178976 1.101923 2.226580 3.551431 8 H 2.168033 1.103182 2.168463 3.496682 3.948463 9 H 1.101416 2.180662 3.434268 3.983416 3.420784 10 H 3.641205 3.250881 2.127931 1.126131 2.186438 11 H 3.704323 3.198866 2.111963 1.127648 2.167466 12 H 3.404138 3.888550 3.446550 2.181089 1.123022 13 H 2.805674 3.242462 3.069759 2.170005 1.122822 14 H 2.147869 3.419434 3.935914 3.514545 2.173299 15 C 2.810023 3.168143 3.478408 3.721053 3.585082 16 C 2.501662 3.250662 3.450081 3.175476 2.538560 17 C 3.536448 4.561227 4.942280 4.614196 3.695899 18 O 4.288883 5.156898 5.611740 5.529557 4.856397 19 H 2.833457 2.684369 2.891231 3.481386 3.767252 20 H 3.248011 3.739944 3.504477 2.844598 2.363175 21 C 3.944927 4.459431 4.880136 5.098788 4.815866 22 O 4.960782 5.335861 5.781426 6.150514 5.997557 23 O 4.206292 5.390332 5.784733 5.267643 4.083549 6 7 8 9 10 6 C 0.000000 7 H 3.948666 0.000000 8 H 3.461842 2.521058 0.000000 9 H 2.205120 4.346165 2.490390 0.000000 10 H 3.111791 2.554003 4.195980 4.732671 0.000000 11 H 3.452537 2.544762 4.086474 4.755888 1.805720 12 H 2.169079 4.353093 4.991388 4.312430 2.350189 13 H 2.161035 4.041493 4.252350 3.623731 3.044077 14 H 1.127939 5.031316 4.308747 2.460803 4.077432 15 C 2.617742 4.136479 3.740255 3.265073 3.616233 16 C 1.597690 4.347680 4.117952 3.104094 3.181298 17 C 2.604931 5.856802 5.329016 3.759425 4.595886 18 O 3.691131 6.391700 5.734155 4.359889 5.391106 19 H 3.029420 3.335799 3.094737 3.385986 3.382253 20 H 2.145438 4.310360 4.706569 4.042808 2.533855 21 C 3.706904 5.487202 4.885575 4.108866 4.907310 22 O 4.890799 6.243775 5.576024 5.011075 5.895713 23 O 3.123655 6.771844 6.204486 4.329334 5.323910 11 12 13 14 15 11 H 0.000000 12 H 2.702974 0.000000 13 H 2.309546 1.800704 0.000000 14 H 4.267658 2.529207 2.430786 0.000000 15 C 4.846849 3.899270 4.564388 3.351820 0.000000 16 C 4.252485 2.667549 3.502905 2.181273 1.437549 17 C 5.638499 3.579163 4.492942 2.516059 2.311565 18 O 6.621440 4.805963 5.723782 3.745392 2.321106 19 H 4.558609 4.256986 4.719292 3.962913 1.083918 20 H 3.855191 2.110446 3.438181 2.764814 2.126539 21 C 6.226343 4.971701 5.772970 4.147497 1.412778 22 O 7.273561 6.166805 6.959726 5.329448 2.463462 23 O 6.178926 3.795057 4.677278 2.589648 3.516422 16 17 18 19 20 16 C 0.000000 17 C 1.523560 0.000000 18 O 2.377242 1.379256 0.000000 19 H 2.249401 3.370212 3.360051 0.000000 20 H 1.131580 2.166158 3.030504 2.723554 0.000000 21 C 2.346818 2.293088 1.459645 2.203078 3.017339 22 O 3.564095 3.403392 2.257823 2.919910 4.162197 23 O 2.510568 1.224482 2.238259 4.553548 2.940581 21 22 23 21 C 0.000000 22 O 1.225117 0.000000 23 O 3.444268 4.460993 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329507 0.170639 -1.432194 2 6 0 -2.164752 1.210099 -0.969961 3 6 0 -2.745701 1.156791 0.295267 4 6 0 -2.746231 -0.107638 1.067288 5 6 0 -2.044123 -1.289174 0.398999 6 6 0 -0.908355 -0.882856 -0.534107 7 1 0 -3.248619 2.035253 0.730711 8 1 0 -2.289971 2.107069 -1.599862 9 1 0 -0.883351 0.230384 -2.437427 10 1 0 -2.291489 0.088506 2.078677 11 1 0 -3.822903 -0.388958 1.249566 12 1 0 -1.642747 -1.985397 1.183441 13 1 0 -2.798436 -1.873441 -0.192924 14 1 0 -0.538158 -1.795520 -1.083874 15 6 0 0.728293 0.981710 0.300969 16 6 0 0.332923 -0.399596 0.348107 17 6 0 1.627574 -1.127626 0.008863 18 8 0 2.682847 -0.239683 0.026289 19 1 0 0.063662 1.833222 0.390819 20 1 0 0.017140 -0.698939 1.392687 21 6 0 2.133411 1.099612 0.213303 22 8 0 2.975078 1.989633 0.232487 23 8 0 1.858787 -2.302944 -0.245153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4046221 0.5938129 0.4813913 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.3102859819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.016778 0.001642 -0.003578 Ang= -1.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.162311876171E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003104974 -0.008881516 0.004256758 2 6 0.000509338 -0.001690580 0.022365874 3 6 -0.005682276 0.020199403 -0.027373003 4 6 -0.000891863 -0.000651358 -0.002260633 5 6 0.002612005 -0.005898360 0.001428404 6 6 0.000791814 -0.001855203 -0.000417718 7 1 0.000304455 0.001881662 -0.000058921 8 1 0.000349919 0.000595401 0.000884536 9 1 -0.000176937 -0.000503927 -0.000440102 10 1 -0.000685600 -0.000156817 -0.000628641 11 1 -0.000439319 -0.000068702 0.001109199 12 1 0.000841074 -0.001169581 0.000516978 13 1 -0.000032005 -0.000301267 -0.000895739 14 1 -0.000379709 -0.000502549 -0.000387130 15 6 0.009216977 -0.018558991 0.009651393 16 6 0.010052887 0.006369852 0.005194751 17 6 -0.006495741 0.000549923 -0.001508840 18 8 -0.000357151 -0.006218376 -0.001789078 19 1 0.000265763 -0.000191993 0.000560091 20 1 0.000318021 0.000778753 -0.000178278 21 6 -0.012221738 0.012208765 -0.011460099 22 8 -0.001198144 0.003457691 0.001185149 23 8 0.000193257 0.000607772 0.000245048 ------------------------------------------------------------------- Cartesian Forces: Max 0.027373003 RMS 0.006691322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024635302 RMS 0.003002925 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 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 --- -0.04341 -0.01437 -0.00892 0.00537 0.00720 Eigenvalues --- 0.00901 0.01191 0.01375 0.01736 0.01862 Eigenvalues --- 0.02184 0.02452 0.02595 0.02737 0.02989 Eigenvalues --- 0.03164 0.03320 0.03573 0.03647 0.03921 Eigenvalues --- 0.04147 0.04174 0.04679 0.04888 0.05531 Eigenvalues --- 0.05691 0.06192 0.06421 0.07319 0.07858 Eigenvalues --- 0.09082 0.09216 0.09436 0.09741 0.09990 Eigenvalues --- 0.11886 0.13271 0.13594 0.16903 0.17808 Eigenvalues --- 0.19082 0.20871 0.21924 0.24850 0.28564 Eigenvalues --- 0.32214 0.35221 0.37533 0.38424 0.39267 Eigenvalues --- 0.39608 0.39666 0.39872 0.40395 0.40465 Eigenvalues --- 0.40909 0.43398 0.44203 0.45993 0.54822 Eigenvalues --- 0.59252 0.92206 0.93463 Eigenvectors required to have negative eigenvalues: R8 D72 D71 D34 D31 1 0.49594 -0.32365 -0.31923 0.29669 0.28412 D28 R16 A33 D57 D54 1 0.28164 0.19227 0.14249 -0.13969 -0.13209 RFO step: Lambda0=4.865914539D-06 Lambda=-1.67962189D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.780 Iteration 1 RMS(Cart)= 0.05637333 RMS(Int)= 0.01658790 Iteration 2 RMS(Cart)= 0.02174706 RMS(Int)= 0.00242044 Iteration 3 RMS(Cart)= 0.00136859 RMS(Int)= 0.00172958 Iteration 4 RMS(Cart)= 0.00002496 RMS(Int)= 0.00172942 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00172942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66697 -0.00766 0.00000 -0.00541 -0.00297 2.66400 R2 2.73441 -0.00182 0.00000 -0.04230 -0.04229 2.69213 R3 2.08138 0.00033 0.00000 0.00215 0.00215 2.08352 R4 2.63286 -0.02464 0.00000 -0.09531 -0.09275 2.54011 R5 2.08471 -0.00096 0.00000 0.00095 0.00095 2.08566 R6 2.79960 -0.00511 0.00000 -0.03255 -0.03350 2.76610 R7 2.08233 -0.00166 0.00000 0.00363 0.00363 2.08597 R8 6.57324 -0.00291 0.00000 0.16763 0.16444 6.73767 R9 2.88800 -0.00722 0.00000 -0.02902 -0.02819 2.85981 R10 2.12808 0.00005 0.00000 0.00168 0.00168 2.12976 R11 2.13095 0.00010 0.00000 -0.00054 -0.00054 2.13041 R12 2.88191 -0.00029 0.00000 0.02118 0.02264 2.90455 R13 2.12220 -0.00056 0.00000 -0.00131 -0.00131 2.12090 R14 2.12183 -0.00003 0.00000 0.00026 0.00026 2.12209 R15 2.13150 -0.00030 0.00000 -0.00249 -0.00249 2.12900 R16 3.01920 -0.00134 0.00000 -0.01004 -0.00946 3.00973 R17 2.71657 0.00577 0.00000 0.01892 0.01862 2.73520 R18 2.04831 0.00030 0.00000 -0.00178 -0.00178 2.04653 R19 2.66976 0.01546 0.00000 0.04383 0.04242 2.71219 R20 2.87911 0.00711 0.00000 0.02195 0.02246 2.90157 R21 2.13838 -0.00018 0.00000 -0.00419 -0.00419 2.13419 R22 2.60642 0.00177 0.00000 -0.00833 -0.00660 2.59982 R23 2.31394 0.00060 0.00000 0.00091 0.00091 2.31484 R24 2.75833 -0.00622 0.00000 -0.04392 -0.04340 2.71493 R25 2.31513 -0.00170 0.00000 -0.00377 -0.00377 2.31136 A1 2.10042 -0.00088 0.00000 -0.01140 -0.01312 2.08730 A2 2.09290 0.00012 0.00000 -0.00081 -0.00010 2.09280 A3 2.08065 0.00083 0.00000 0.01357 0.01450 2.09516 A4 2.11300 0.00304 0.00000 -0.00109 0.00004 2.11304 A5 2.07033 -0.00115 0.00000 -0.00785 -0.00850 2.06183 A6 2.09705 -0.00183 0.00000 0.01004 0.00939 2.10644 A7 2.10138 0.00410 0.00000 0.06580 0.06309 2.16447 A8 2.11608 -0.00175 0.00000 -0.02734 -0.02515 2.09093 A9 1.14502 0.00083 0.00000 -0.03162 -0.03046 1.11455 A10 2.06499 -0.00237 0.00000 -0.03876 -0.03818 2.02680 A11 1.52733 0.00264 0.00000 0.00047 -0.00039 1.52693 A12 2.08898 -0.00125 0.00000 0.07189 0.07398 2.16295 A13 2.01730 -0.00242 0.00000 -0.05762 -0.05791 1.95938 A14 1.89570 0.00098 0.00000 0.01199 0.01115 1.90685 A15 1.87287 0.00062 0.00000 0.02720 0.02818 1.90105 A16 1.91971 0.00128 0.00000 0.01243 0.01173 1.93143 A17 1.89279 0.00005 0.00000 0.01611 0.01722 1.91001 A18 1.85858 -0.00041 0.00000 -0.00638 -0.00680 1.85179 A19 1.98638 -0.00056 0.00000 0.00690 0.00617 1.99255 A20 1.91564 0.00011 0.00000 -0.01553 -0.01654 1.89910 A21 1.90095 -0.00052 0.00000 0.01024 0.01172 1.91267 A22 1.90327 0.00049 0.00000 0.00052 0.00150 1.90478 A23 1.89273 0.00031 0.00000 -0.00811 -0.00871 1.88402 A24 1.86058 0.00021 0.00000 0.00615 0.00609 1.86667 A25 1.93582 -0.00321 0.00000 0.00277 0.00133 1.93715 A26 1.96288 0.00168 0.00000 0.01067 0.01131 1.97420 A27 1.92690 0.00123 0.00000 0.00059 0.00109 1.92799 A28 1.90400 0.00103 0.00000 0.00471 0.00475 1.90875 A29 1.89794 0.00112 0.00000 -0.00222 -0.00340 1.89454 A30 1.83267 -0.00172 0.00000 -0.01782 -0.01641 1.81626 A31 1.34256 -0.00252 0.00000 -0.06904 -0.06822 1.27433 A32 0.86084 0.00182 0.00000 0.07148 0.07238 0.93322 A33 2.99322 0.00388 0.00000 0.09059 0.08873 3.08195 A34 2.19382 -0.00068 0.00000 0.01591 0.01287 2.20669 A35 1.93453 -0.00108 0.00000 -0.01879 -0.01499 1.91953 A36 2.15248 0.00165 0.00000 0.00698 0.00442 2.15690 A37 2.07854 -0.00122 0.00000 -0.01305 -0.01526 2.06329 A38 1.97437 0.00524 0.00000 0.01280 0.01909 1.99346 A39 1.78534 -0.00194 0.00000 -0.01030 -0.01299 1.77235 A40 1.79071 -0.00380 0.00000 -0.00283 -0.00547 1.78524 A41 1.94036 0.00247 0.00000 0.02105 0.02334 1.96369 A42 1.89260 -0.00041 0.00000 -0.00642 -0.00688 1.88571 A43 1.91740 0.00299 0.00000 0.00416 0.00421 1.92161 A44 2.29870 -0.00185 0.00000 -0.01292 -0.01295 2.28575 A45 2.06700 -0.00114 0.00000 0.00882 0.00878 2.07578 A46 1.88002 0.00197 0.00000 0.01087 0.01136 1.89138 A47 1.88153 -0.00028 0.00000 0.01274 0.01004 1.89156 A48 2.40825 0.00399 0.00000 0.00730 0.00862 2.41687 A49 1.99323 -0.00371 0.00000 -0.01985 -0.01853 1.97471 D1 -0.15089 -0.00009 0.00000 0.01675 0.01784 -0.13305 D2 2.91039 0.00054 0.00000 0.03288 0.03284 2.94323 D3 3.13728 -0.00082 0.00000 0.00482 0.00610 -3.13981 D4 -0.08462 -0.00019 0.00000 0.02095 0.02110 -0.06352 D5 0.68308 -0.00129 0.00000 -0.04656 -0.04657 0.63651 D6 2.82065 -0.00111 0.00000 -0.03077 -0.03113 2.78952 D7 -1.42194 -0.00141 0.00000 -0.04598 -0.04389 -1.46583 D8 -2.60407 -0.00063 0.00000 -0.03590 -0.03604 -2.64011 D9 -0.46650 -0.00044 0.00000 -0.02011 -0.02060 -0.48710 D10 1.57409 -0.00074 0.00000 -0.03532 -0.03336 1.54074 D11 -0.23294 -0.00025 0.00000 0.05125 0.05259 -0.18035 D12 2.95076 0.00050 0.00000 0.06067 0.06019 3.01095 D13 1.01064 0.00115 0.00000 -0.01720 -0.02099 0.98965 D14 2.99018 -0.00093 0.00000 0.03570 0.03804 3.02821 D15 -0.10931 -0.00018 0.00000 0.04512 0.04564 -0.06367 D16 -2.04942 0.00048 0.00000 -0.03275 -0.03554 -2.08497 D17 0.03029 -0.00064 0.00000 -0.10182 -0.10214 -0.07185 D18 2.19694 0.00008 0.00000 -0.11778 -0.11935 2.07759 D19 -2.08347 0.00041 0.00000 -0.10526 -0.10654 -2.19002 D20 3.13098 -0.00136 0.00000 -0.11079 -0.10929 3.02170 D21 -0.98555 -0.00064 0.00000 -0.12676 -0.12650 -1.11205 D22 1.01722 -0.00031 0.00000 -0.11423 -0.11369 0.90353 D23 -1.01131 -0.00190 0.00000 -0.03754 -0.03495 -1.04626 D24 1.15534 -0.00118 0.00000 -0.05351 -0.05216 1.10318 D25 -3.12507 -0.00085 0.00000 -0.04098 -0.03935 3.11876 D26 -1.66990 -0.00121 0.00000 -0.09174 -0.09342 -1.76331 D27 1.61669 -0.00134 0.00000 -0.19759 -0.19577 1.42092 D28 1.06044 -0.00227 0.00000 -0.17847 -0.17975 0.88069 D29 0.51460 0.00169 0.00000 -0.00393 -0.00571 0.50888 D30 -2.48200 0.00156 0.00000 -0.10978 -0.10807 -2.59007 D31 -3.03825 0.00063 0.00000 -0.09066 -0.09205 -3.13030 D32 2.63425 0.00019 0.00000 -0.02831 -0.02899 2.60526 D33 -0.36235 0.00006 0.00000 -0.13417 -0.13134 -0.49370 D34 -0.91860 -0.00086 0.00000 -0.11504 -0.11533 -1.03393 D35 0.50836 0.00092 0.00000 0.07964 0.07815 0.58652 D36 2.64672 0.00124 0.00000 0.07351 0.07202 2.71874 D37 -1.60555 0.00127 0.00000 0.07803 0.07662 -1.52894 D38 -1.64572 0.00038 0.00000 0.09678 0.09667 -1.54905 D39 0.49264 0.00071 0.00000 0.09065 0.09053 0.58317 D40 2.52355 0.00073 0.00000 0.09518 0.09513 2.61868 D41 2.61135 0.00014 0.00000 0.08843 0.08820 2.69954 D42 -1.53349 0.00047 0.00000 0.08230 0.08206 -1.45142 D43 0.49743 0.00049 0.00000 0.08683 0.08666 0.58408 D44 -0.84175 0.00126 0.00000 -0.02102 -0.02235 -0.86410 D45 -3.01315 0.00060 0.00000 -0.03974 -0.04108 -3.05423 D46 1.28034 0.00150 0.00000 -0.01999 -0.02240 1.25795 D47 -2.98688 0.00114 0.00000 -0.00608 -0.00632 -2.99321 D48 1.12490 0.00048 0.00000 -0.02481 -0.02505 1.09985 D49 -0.86479 0.00138 0.00000 -0.00506 -0.00637 -0.87116 D50 1.27675 0.00045 0.00000 -0.00924 -0.00960 1.26715 D51 -0.89465 -0.00021 0.00000 -0.02797 -0.02833 -0.92299 D52 -2.88434 0.00069 0.00000 -0.00822 -0.00965 -2.89399 D53 0.15356 -0.00320 0.00000 -0.09653 -0.09890 0.05466 D54 -1.95130 -0.00154 0.00000 -0.09328 -0.09556 -2.04686 D55 2.29990 -0.00231 0.00000 -0.08551 -0.08834 2.21156 D56 -1.97397 -0.00073 0.00000 -0.09890 -0.09903 -2.07299 D57 2.20436 0.00093 0.00000 -0.09564 -0.09568 2.10868 D58 0.17237 0.00016 0.00000 -0.08788 -0.08847 0.08391 D59 2.27329 -0.00155 0.00000 -0.09414 -0.09462 2.17867 D60 0.16844 0.00010 0.00000 -0.09088 -0.09128 0.07716 D61 -1.86355 -0.00067 0.00000 -0.08311 -0.08406 -1.94761 D62 0.69893 -0.00188 0.00000 0.04857 0.04721 0.74614 D63 2.89444 0.00104 0.00000 0.05436 0.05764 2.95208 D64 -1.36888 -0.00040 0.00000 0.05456 0.05684 -1.31205 D65 0.83427 -0.00185 0.00000 -0.04022 -0.04554 0.78872 D66 3.02977 0.00107 0.00000 -0.03443 -0.03511 2.99466 D67 -1.23355 -0.00037 0.00000 -0.03423 -0.03591 -1.26946 D68 -2.37939 -0.00339 0.00000 0.02232 0.01421 -2.36518 D69 -0.18388 -0.00047 0.00000 0.02811 0.02464 -0.15924 D70 1.83598 -0.00191 0.00000 0.02831 0.02384 1.85982 D71 -2.58523 0.00163 0.00000 0.06596 0.06584 -2.51939 D72 0.53383 0.00139 0.00000 0.07741 0.07631 0.61014 D73 0.12660 0.00098 0.00000 -0.01456 -0.01160 0.11500 D74 -3.03753 0.00074 0.00000 -0.00310 -0.00112 -3.03865 D75 -3.08503 -0.00063 0.00000 0.04671 0.04655 -3.03848 D76 0.03403 -0.00087 0.00000 0.05816 0.05703 0.09105 D77 2.44367 -0.00018 0.00000 -0.03871 -0.03752 2.40615 D78 -0.71277 -0.00052 0.00000 -0.03337 -0.03343 -0.74620 D79 0.18205 0.00080 0.00000 -0.02837 -0.02638 0.15566 D80 -2.97439 0.00047 0.00000 -0.02303 -0.02230 -2.99669 D81 -1.87201 0.00005 0.00000 -0.04817 -0.04726 -1.91927 D82 1.25474 -0.00029 0.00000 -0.04283 -0.04318 1.21156 D83 -0.11288 -0.00048 0.00000 0.02082 0.02020 -0.09268 D84 3.04131 -0.00018 0.00000 0.01649 0.01688 3.05819 D85 -0.00367 -0.00036 0.00000 -0.00517 -0.00636 -0.01003 D86 -3.12873 -0.00028 0.00000 -0.01386 -0.01420 3.14026 Item Value Threshold Converged? Maximum Force 0.024635 0.000450 NO RMS Force 0.003003 0.000300 NO Maximum Displacement 0.381579 0.001800 NO RMS Displacement 0.079058 0.001200 NO Predicted change in Energy=-9.638663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.647826 0.081182 -1.149173 2 6 0 2.329641 -1.090891 -0.763540 3 6 0 2.583323 -1.351913 0.530409 4 6 0 2.389471 -0.386801 1.613719 5 6 0 1.965048 0.972512 1.101512 6 6 0 1.076952 0.923372 -0.152008 7 1 0 3.006264 -2.329474 0.820187 8 1 0 2.594949 -1.820594 -1.547929 9 1 0 1.448358 0.275369 -2.216004 10 1 0 1.630393 -0.792376 2.341375 11 1 0 3.352863 -0.286277 2.190537 12 1 0 1.417865 1.512639 1.919119 13 1 0 2.874897 1.583684 0.857212 14 1 0 0.885702 1.972396 -0.515659 15 6 0 -0.839350 -0.839782 -0.327071 16 6 0 -0.363944 0.390786 0.268474 17 6 0 -1.509844 1.365904 -0.037543 18 8 0 -2.587498 0.682598 -0.551823 19 1 0 -0.274389 -1.755672 -0.448728 20 1 0 -0.258707 0.315741 1.390418 21 6 0 -2.207186 -0.690627 -0.735305 22 8 0 -3.107538 -1.382062 -1.190611 23 8 0 -1.593830 2.578759 0.112324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409731 0.000000 3 C 2.397897 1.344169 0.000000 4 C 2.898727 2.480057 1.463756 0.000000 5 C 2.441450 2.805170 2.472120 1.513349 0.000000 6 C 1.424612 2.449583 2.812786 2.560674 1.537023 7 H 3.396321 2.121344 1.103846 2.187260 3.473671 8 H 2.161666 1.103685 2.130559 3.477643 3.900994 9 H 1.102554 2.180133 3.388064 3.998868 3.429123 10 H 3.598240 3.196647 2.121498 1.127019 2.182678 11 H 3.767737 3.228151 2.117498 1.127363 2.167154 12 H 3.393577 3.847904 3.390054 2.155263 1.122331 13 H 2.790841 3.174506 2.968087 2.165814 1.122960 14 H 2.135150 3.395605 3.876494 3.515876 2.186320 15 C 2.776702 3.208749 3.565423 3.794357 3.631791 16 C 2.480484 3.242811 3.433947 3.161585 2.540976 17 C 3.585681 4.615686 4.946020 4.582935 3.677917 18 O 4.319317 5.231476 5.661082 5.532035 4.852138 19 H 2.749467 2.705922 3.047663 3.636433 3.855037 20 H 3.184244 3.649341 3.405557 2.748868 2.336643 21 C 3.953239 4.554537 4.998831 5.171023 4.852573 22 O 4.975570 5.461693 5.945479 6.250754 6.043921 23 O 4.282242 5.443077 5.750964 5.188007 4.027919 6 7 8 9 10 6 C 0.000000 7 H 3.904922 0.000000 8 H 3.432529 2.456850 0.000000 9 H 2.194978 4.293104 2.480737 0.000000 10 H 3.076856 2.563143 4.136941 4.684326 0.000000 11 H 3.482892 2.484481 4.111531 4.833238 1.801607 12 H 2.180144 4.300290 4.951402 4.316365 2.352989 13 H 2.164981 3.915537 4.177580 3.631990 3.065483 14 H 1.126619 4.978691 4.286477 2.467317 4.044894 15 C 2.609899 4.280670 3.774507 3.169422 3.636273 16 C 1.592682 4.366063 4.116378 3.077400 3.110333 17 C 2.626870 5.898029 5.411502 3.832220 4.492049 18 O 3.694052 6.499628 5.840886 4.384457 5.323227 19 H 3.015201 3.563998 3.073363 3.196287 3.512949 20 H 2.128915 4.240561 4.619649 3.990235 2.387664 21 C 3.705508 5.682028 4.999769 4.060618 4.919687 22 O 4.889139 6.505342 5.730476 4.955269 5.938910 23 O 3.153293 6.764073 6.297350 4.470080 5.169993 11 12 13 14 15 11 H 0.000000 12 H 2.655933 0.000000 13 H 2.345839 1.804338 0.000000 14 H 4.302556 2.534308 2.448013 0.000000 15 C 4.921318 3.959075 4.590353 3.304500 0.000000 16 C 4.238796 2.675449 3.501387 2.162862 1.447405 17 C 5.598210 3.524420 4.480398 2.516956 2.323454 18 O 6.614162 4.778855 5.712713 3.705133 2.328985 19 H 4.720360 4.376331 4.772292 3.904969 1.082975 20 H 3.747806 2.126730 3.422201 2.772599 2.149918 21 C 6.295887 5.004133 5.791042 4.087285 1.435227 22 O 7.373581 6.207173 6.984179 5.258699 2.486855 23 O 6.082530 3.670345 4.638378 2.628710 3.528276 16 17 18 19 20 16 C 0.000000 17 C 1.535444 0.000000 18 O 2.387935 1.375765 0.000000 19 H 2.264879 3.382256 3.362478 0.000000 20 H 1.129364 2.169622 3.054530 2.770100 0.000000 21 C 2.361052 2.280894 1.436680 2.225343 3.054185 22 O 3.577601 3.381347 2.222906 2.952407 4.202391 23 O 2.514802 1.224962 2.241405 4.565412 2.921871 21 22 23 21 C 0.000000 22 O 1.223119 0.000000 23 O 3.432720 4.435883 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340663 0.338618 -1.396565 2 6 0 -2.231524 1.276311 -0.835818 3 6 0 -2.802570 1.060510 0.361733 4 6 0 -2.742134 -0.213426 1.080075 5 6 0 -2.048077 -1.292135 0.277021 6 6 0 -0.911623 -0.775929 -0.619887 7 1 0 -3.397582 1.859193 0.837699 8 1 0 -2.399800 2.222941 -1.377754 9 1 0 -0.881801 0.535862 -2.379502 10 1 0 -2.224091 -0.058308 2.068884 11 1 0 -3.791353 -0.544906 1.325446 12 1 0 -1.638439 -2.062119 0.983384 13 1 0 -2.796132 -1.813874 -0.378144 14 1 0 -0.514842 -1.624574 -1.245697 15 6 0 0.761736 1.008890 0.288882 16 6 0 0.319143 -0.369085 0.305493 17 6 0 1.615944 -1.132493 0.000367 18 8 0 2.689422 -0.272631 0.032172 19 1 0 0.130546 1.887747 0.334132 20 1 0 -0.046497 -0.693554 1.323576 21 6 0 2.194204 1.063088 0.218353 22 8 0 3.082010 1.903320 0.261135 23 8 0 1.812740 -2.317500 -0.239550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4441251 0.5829199 0.4749604 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.5032229142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999681 -0.024949 -0.001996 0.003421 Ang= -2.90 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) = -0.175197601433E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004562045 -0.007424564 -0.012578920 2 6 -0.003712670 0.003118511 -0.026230577 3 6 0.013500262 -0.017160854 0.017400723 4 6 -0.001858792 0.004973670 0.004422558 5 6 -0.004354236 0.008713755 0.000608121 6 6 -0.000663434 0.012644340 0.013408195 7 1 0.000469298 -0.001496717 0.001259937 8 1 0.000388444 -0.000169432 -0.000808011 9 1 -0.000420025 -0.000436914 0.000011521 10 1 -0.000485306 -0.000383664 -0.000628710 11 1 -0.000414830 0.000263605 0.000271978 12 1 -0.000042547 0.001475158 -0.000372029 13 1 -0.000210810 -0.000488387 -0.000658556 14 1 0.000689551 0.001174624 -0.000183627 15 6 -0.005680027 -0.003792628 0.006001058 16 6 -0.006110210 -0.005484406 0.000692626 17 6 0.005801100 0.002625449 0.001634231 18 8 -0.004054101 0.004956048 -0.000350084 19 1 -0.000261352 0.000226855 0.001046984 20 1 -0.001274865 -0.001268526 0.000025443 21 6 0.006430933 0.003765520 -0.003809597 22 8 -0.001416790 -0.003336318 -0.000728163 23 8 -0.000881636 -0.002495123 -0.000435101 ------------------------------------------------------------------- Cartesian Forces: Max 0.026230577 RMS 0.006079042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025598910 RMS 0.003108276 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 --- -0.04375 -0.01073 -0.00766 0.00539 0.00720 Eigenvalues --- 0.00900 0.01147 0.01373 0.01723 0.01793 Eigenvalues --- 0.02097 0.02422 0.02463 0.02746 0.02979 Eigenvalues --- 0.03125 0.03311 0.03571 0.03612 0.03899 Eigenvalues --- 0.04081 0.04209 0.04616 0.04838 0.05524 Eigenvalues --- 0.05685 0.06215 0.06430 0.07254 0.07923 Eigenvalues --- 0.09004 0.09084 0.09502 0.09743 0.09965 Eigenvalues --- 0.11755 0.13167 0.13694 0.16833 0.17839 Eigenvalues --- 0.19448 0.20769 0.22020 0.24678 0.28831 Eigenvalues --- 0.33178 0.35157 0.37497 0.38519 0.39281 Eigenvalues --- 0.39609 0.39666 0.39857 0.40417 0.40447 Eigenvalues --- 0.41006 0.43427 0.44272 0.46554 0.55028 Eigenvalues --- 0.59079 0.92235 0.93457 Eigenvectors required to have negative eigenvalues: R8 D72 D71 D34 D31 1 0.49734 -0.32949 -0.32883 0.29626 0.28714 D28 R16 D57 A33 D54 1 0.28189 0.19460 -0.13982 0.13740 -0.13164 RFO step: Lambda0=2.111904279D-06 Lambda=-1.21286928D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.916 Iteration 1 RMS(Cart)= 0.08569662 RMS(Int)= 0.00388590 Iteration 2 RMS(Cart)= 0.00459389 RMS(Int)= 0.00101778 Iteration 3 RMS(Cart)= 0.00003561 RMS(Int)= 0.00101598 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00101598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66400 0.00148 0.00000 -0.00548 -0.00575 2.65825 R2 2.69213 0.01813 0.00000 0.12448 0.12371 2.81584 R3 2.08352 -0.00001 0.00000 -0.00301 -0.00301 2.08052 R4 2.54011 0.02560 0.00000 0.06987 0.07028 2.61039 R5 2.08566 0.00078 0.00000 -0.00259 -0.00259 2.08307 R6 2.76610 0.01212 0.00000 0.04325 0.04476 2.81085 R7 2.08597 0.00184 0.00000 -0.00366 -0.00366 2.08231 R8 6.73767 0.00513 0.00000 -0.11151 -0.11154 6.62614 R9 2.85981 0.00720 0.00000 0.06953 0.07005 2.92987 R10 2.12976 0.00006 0.00000 0.00016 0.00016 2.12992 R11 2.13041 -0.00019 0.00000 -0.00559 -0.00559 2.12481 R12 2.90455 -0.00199 0.00000 -0.05117 -0.05144 2.85311 R13 2.12090 0.00046 0.00000 -0.00248 -0.00248 2.11842 R14 2.12209 -0.00029 0.00000 -0.00242 -0.00242 2.11967 R15 2.12900 0.00104 0.00000 -0.00282 -0.00282 2.12619 R16 3.00973 0.00417 0.00000 -0.00047 -0.00059 3.00914 R17 2.73520 -0.00185 0.00000 -0.01098 -0.01281 2.72239 R18 2.04653 -0.00045 0.00000 -0.00300 -0.00300 2.04353 R19 2.71219 -0.00130 0.00000 0.03744 0.03732 2.74950 R20 2.90157 -0.00181 0.00000 -0.00627 -0.00656 2.89500 R21 2.13419 -0.00001 0.00000 -0.00362 -0.00362 2.13057 R22 2.59982 0.00178 0.00000 0.01380 0.01440 2.61422 R23 2.31484 -0.00246 0.00000 -0.00424 -0.00424 2.31060 R24 2.71493 0.00488 0.00000 -0.04175 -0.04101 2.67392 R25 2.31136 0.00320 0.00000 0.00413 0.00413 2.31549 A1 2.08730 0.00113 0.00000 0.02206 0.02064 2.10794 A2 2.09280 -0.00090 0.00000 0.00204 0.00266 2.09546 A3 2.09516 -0.00028 0.00000 -0.02359 -0.02289 2.07226 A4 2.11304 -0.00363 0.00000 -0.01000 -0.01000 2.10304 A5 2.06183 0.00153 0.00000 0.02026 0.02024 2.08207 A6 2.10644 0.00206 0.00000 -0.01001 -0.01000 2.09643 A7 2.16447 -0.00386 0.00000 -0.06504 -0.06554 2.09893 A8 2.09093 0.00091 0.00000 0.03197 0.03014 2.12106 A9 1.11455 0.00123 0.00000 0.02701 0.02715 1.14171 A10 2.02680 0.00297 0.00000 0.03128 0.03269 2.05949 A11 1.52693 -0.00460 0.00000 -0.06325 -0.06359 1.46335 A12 2.16295 0.00112 0.00000 0.04676 0.04587 2.20883 A13 1.95938 0.00425 0.00000 0.06658 0.06352 2.02290 A14 1.90685 -0.00175 0.00000 -0.03134 -0.02969 1.87716 A15 1.90105 -0.00090 0.00000 -0.00575 -0.00500 1.89606 A16 1.93143 -0.00130 0.00000 -0.02549 -0.02359 1.90784 A17 1.91001 -0.00129 0.00000 -0.02292 -0.02297 1.88704 A18 1.85179 0.00078 0.00000 0.01619 0.01527 1.86706 A19 1.99255 -0.00127 0.00000 -0.07748 -0.07852 1.91403 A20 1.89910 0.00120 0.00000 0.05031 0.05274 1.95184 A21 1.91267 0.00043 0.00000 -0.02070 -0.02231 1.89037 A22 1.90478 -0.00017 0.00000 0.01321 0.01395 1.91872 A23 1.88402 0.00013 0.00000 0.03256 0.03120 1.91522 A24 1.86667 -0.00028 0.00000 0.00665 0.00621 1.87288 A25 1.93715 0.00399 0.00000 -0.01321 -0.01491 1.92224 A26 1.97420 -0.00116 0.00000 -0.01553 -0.01425 1.95995 A27 1.92799 -0.00237 0.00000 -0.01324 -0.01459 1.91340 A28 1.90875 -0.00147 0.00000 0.02572 0.02582 1.93457 A29 1.89454 -0.00130 0.00000 -0.01026 -0.00804 1.88650 A30 1.81626 0.00208 0.00000 0.02918 0.02800 1.84426 A31 1.27433 0.00271 0.00000 0.00931 0.00670 1.28103 A32 0.93322 -0.00178 0.00000 -0.00976 -0.00812 0.92510 A33 3.08195 -0.00225 0.00000 -0.00868 -0.00575 3.07621 A34 2.20669 0.00088 0.00000 -0.00102 -0.00203 2.20466 A35 1.91953 -0.00072 0.00000 -0.00044 -0.00034 1.91919 A36 2.15690 -0.00016 0.00000 0.00133 0.00216 2.15906 A37 2.06329 0.00124 0.00000 -0.01596 -0.01644 2.04685 A38 1.99346 -0.00344 0.00000 -0.00832 -0.00901 1.98445 A39 1.77235 0.00159 0.00000 0.02859 0.02942 1.80177 A40 1.78524 0.00225 0.00000 -0.00641 -0.00653 1.77871 A41 1.96369 -0.00204 0.00000 -0.01281 -0.01319 1.95050 A42 1.88571 0.00004 0.00000 0.01696 0.01724 1.90295 A43 1.92161 0.00010 0.00000 0.01864 0.01753 1.93915 A44 2.28575 0.00114 0.00000 0.01429 0.01484 2.30059 A45 2.07578 -0.00125 0.00000 -0.03288 -0.03233 2.04345 A46 1.89138 -0.00246 0.00000 -0.00871 -0.00892 1.88246 A47 1.89156 0.00090 0.00000 0.00860 0.00771 1.89927 A48 2.41687 -0.00252 0.00000 -0.01238 -0.01202 2.40484 A49 1.97471 0.00162 0.00000 0.00397 0.00432 1.97902 D1 -0.13305 0.00113 0.00000 0.04560 0.04526 -0.08779 D2 2.94323 0.00065 0.00000 0.04963 0.04906 2.99229 D3 -3.13981 0.00155 0.00000 0.04315 0.04357 -3.09624 D4 -0.06352 0.00107 0.00000 0.04718 0.04736 -0.01615 D5 0.63651 0.00073 0.00000 0.04152 0.04314 0.67965 D6 2.78952 0.00098 0.00000 0.05376 0.05525 2.84477 D7 -1.46583 0.00131 0.00000 0.07192 0.07189 -1.39394 D8 -2.64011 0.00026 0.00000 0.04599 0.04676 -2.59335 D9 -0.48710 0.00052 0.00000 0.05823 0.05887 -0.42823 D10 1.54074 0.00084 0.00000 0.07638 0.07550 1.61624 D11 -0.18035 0.00093 0.00000 -0.01593 -0.01622 -0.19657 D12 3.01095 0.00011 0.00000 0.02804 0.02828 3.03923 D13 0.98965 -0.00146 0.00000 -0.02948 -0.03073 0.95893 D14 3.02821 0.00145 0.00000 -0.02119 -0.02118 3.00703 D15 -0.06367 0.00063 0.00000 0.02278 0.02332 -0.04035 D16 -2.08497 -0.00095 0.00000 -0.03474 -0.03568 -2.12065 D17 -0.07185 -0.00011 0.00000 -0.06412 -0.06415 -0.13600 D18 2.07759 -0.00011 0.00000 -0.07362 -0.07330 2.00429 D19 -2.19002 -0.00063 0.00000 -0.07460 -0.07379 -2.26380 D20 3.02170 0.00064 0.00000 -0.10648 -0.10705 2.91465 D21 -1.11205 0.00064 0.00000 -0.11597 -0.11620 -1.22825 D22 0.90353 0.00012 0.00000 -0.11695 -0.11669 0.78685 D23 -1.04626 0.00020 0.00000 -0.07928 -0.08129 -1.12755 D24 1.10318 0.00019 0.00000 -0.08878 -0.09044 1.01274 D25 3.11876 -0.00032 0.00000 -0.08976 -0.09093 3.02784 D26 -1.76331 -0.00005 0.00000 -0.03269 -0.03185 -1.79516 D27 1.42092 0.00097 0.00000 -0.01855 -0.01874 1.40218 D28 0.88069 0.00066 0.00000 0.01123 0.01181 0.89250 D29 0.50888 -0.00217 0.00000 -0.08115 -0.08131 0.42757 D30 -2.59007 -0.00115 0.00000 -0.06701 -0.06821 -2.65828 D31 -3.13030 -0.00146 0.00000 -0.03723 -0.03766 3.11523 D32 2.60526 -0.00153 0.00000 -0.07369 -0.07419 2.53107 D33 -0.49370 -0.00051 0.00000 -0.05955 -0.06108 -0.55478 D34 -1.03393 -0.00082 0.00000 -0.02977 -0.03053 -1.06446 D35 0.58652 -0.00022 0.00000 0.12081 0.12196 0.70847 D36 2.71874 -0.00041 0.00000 0.12229 0.12293 2.84167 D37 -1.52894 0.00018 0.00000 0.14730 0.14769 -1.38125 D38 -1.54905 -0.00001 0.00000 0.13271 0.13349 -1.41556 D39 0.58317 -0.00021 0.00000 0.13418 0.13446 0.71763 D40 2.61868 0.00038 0.00000 0.15919 0.15922 2.77790 D41 2.69954 0.00056 0.00000 0.14156 0.14152 2.84106 D42 -1.45142 0.00036 0.00000 0.14304 0.14249 -1.30894 D43 0.58408 0.00095 0.00000 0.16805 0.16725 0.75133 D44 -0.86410 0.00048 0.00000 -0.08030 -0.07708 -0.94118 D45 -3.05423 0.00022 0.00000 -0.06962 -0.06668 -3.12091 D46 1.25795 -0.00080 0.00000 -0.11181 -0.10914 1.14880 D47 -2.99321 -0.00007 0.00000 -0.10188 -0.10078 -3.09398 D48 1.09985 -0.00033 0.00000 -0.09121 -0.09038 1.00947 D49 -0.87116 -0.00135 0.00000 -0.13339 -0.13284 -1.00400 D50 1.26715 0.00028 0.00000 -0.13441 -0.13387 1.13328 D51 -0.92299 0.00001 0.00000 -0.12373 -0.12347 -1.04646 D52 -2.89399 -0.00100 0.00000 -0.16591 -0.16594 -3.05993 D53 0.05466 0.00236 0.00000 -0.11346 -0.11266 -0.05800 D54 -2.04686 0.00119 0.00000 -0.08371 -0.08257 -2.12942 D55 2.21156 0.00173 0.00000 -0.11723 -0.11682 2.09474 D56 -2.07299 -0.00026 0.00000 -0.08214 -0.08055 -2.15354 D57 2.10868 -0.00143 0.00000 -0.05238 -0.05046 2.05822 D58 0.08391 -0.00089 0.00000 -0.08591 -0.08471 -0.00080 D59 2.17867 0.00098 0.00000 -0.12158 -0.12090 2.05777 D60 0.07716 -0.00020 0.00000 -0.09182 -0.09081 -0.01364 D61 -1.94761 0.00034 0.00000 -0.12535 -0.12506 -2.07267 D62 0.74614 0.00096 0.00000 0.08431 0.08628 0.83242 D63 2.95208 -0.00087 0.00000 0.05743 0.05882 3.01090 D64 -1.31205 -0.00045 0.00000 0.06799 0.06950 -1.24255 D65 0.78872 0.00195 0.00000 0.09809 0.09895 0.88768 D66 2.99466 0.00012 0.00000 0.07122 0.07149 3.06615 D67 -1.26946 0.00054 0.00000 0.08177 0.08217 -1.18729 D68 -2.36518 0.00205 0.00000 0.08626 0.08649 -2.27869 D69 -0.15924 0.00022 0.00000 0.05938 0.05903 -0.10021 D70 1.85982 0.00064 0.00000 0.06994 0.06971 1.92953 D71 -2.51939 -0.00058 0.00000 -0.08023 -0.08076 -2.60015 D72 0.61014 -0.00019 0.00000 -0.05692 -0.05696 0.55318 D73 0.11500 -0.00016 0.00000 -0.03678 -0.03707 0.07794 D74 -3.03865 0.00022 0.00000 -0.01347 -0.01327 -3.05192 D75 -3.03848 -0.00006 0.00000 -0.04823 -0.04917 -3.08764 D76 0.09105 0.00033 0.00000 -0.02492 -0.02537 0.06568 D77 2.40615 0.00076 0.00000 -0.09139 -0.09236 2.31379 D78 -0.74620 0.00040 0.00000 -0.08485 -0.08536 -0.83156 D79 0.15566 -0.00031 0.00000 -0.06091 -0.06132 0.09434 D80 -2.99669 -0.00067 0.00000 -0.05437 -0.05432 -3.05101 D81 -1.91927 0.00088 0.00000 -0.05048 -0.05041 -1.96968 D82 1.21156 0.00052 0.00000 -0.04393 -0.04341 1.16815 D83 -0.09268 0.00051 0.00000 0.04130 0.04155 -0.05113 D84 3.05819 0.00081 0.00000 0.03536 0.03542 3.09361 D85 -0.01003 -0.00024 0.00000 -0.00441 -0.00418 -0.01421 D86 3.14026 -0.00049 0.00000 -0.02108 -0.02147 3.11879 Item Value Threshold Converged? Maximum Force 0.025599 0.000450 NO RMS Force 0.003108 0.000300 NO Maximum Displacement 0.453108 0.001800 NO RMS Displacement 0.085898 0.001200 NO Predicted change in Energy=-8.975794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.675933 0.048737 -1.175765 2 6 0 2.348092 -1.123870 -0.785937 3 6 0 2.551582 -1.403560 0.551420 4 6 0 2.291257 -0.363770 1.582704 5 6 0 1.974865 1.056591 1.047665 6 6 0 1.072926 0.955785 -0.158918 7 1 0 2.989890 -2.359684 0.879931 8 1 0 2.660294 -1.847992 -1.556181 9 1 0 1.479901 0.243670 -2.241452 10 1 0 1.432215 -0.722674 2.218001 11 1 0 3.189425 -0.292031 2.255332 12 1 0 1.495343 1.699782 1.830641 13 1 0 2.941036 1.547476 0.758342 14 1 0 0.847833 1.975891 -0.576810 15 6 0 -0.794665 -0.832386 -0.326782 16 6 0 -0.327827 0.367999 0.318618 17 6 0 -1.504354 1.323946 0.097525 18 8 0 -2.570270 0.672818 -0.497127 19 1 0 -0.234036 -1.747458 -0.459962 20 1 0 -0.180189 0.216671 1.426070 21 6 0 -2.172545 -0.659254 -0.760860 22 8 0 -3.056323 -1.339287 -1.268662 23 8 0 -1.649121 2.511074 0.352098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406688 0.000000 3 C 2.420557 1.381361 0.000000 4 C 2.856210 2.488260 1.487440 0.000000 5 C 2.459425 2.873291 2.575113 1.550418 0.000000 6 C 1.490078 2.518764 2.873590 2.501760 1.509800 7 H 3.428244 2.171233 1.101910 2.228374 3.567821 8 H 2.170544 1.102315 2.156692 3.491662 3.960610 9 H 1.100961 2.177715 3.414967 3.956191 3.424050 10 H 3.488856 3.165980 2.119924 1.127106 2.197712 11 H 3.765529 3.263298 2.132055 1.124403 2.180000 12 H 3.434682 3.942927 3.518917 2.225578 1.121021 13 H 2.754537 3.142049 2.983808 2.180515 1.121679 14 H 2.181380 3.450077 3.949222 3.495853 2.180420 15 C 2.756992 3.189469 3.506401 3.659050 3.623207 16 C 2.519953 3.256725 3.388748 2.998833 2.511584 17 C 3.655360 4.649048 4.908760 4.411440 3.616519 18 O 4.345143 5.244215 5.625314 5.388381 4.815798 19 H 2.717843 2.676286 2.983425 3.530464 3.874902 20 H 3.200459 3.616937 3.294349 2.543520 2.343696 21 C 3.934995 4.544520 4.959178 5.050261 4.838998 22 O 4.932493 5.430206 5.896221 6.138284 6.034770 23 O 4.410607 5.521382 5.745433 5.030477 3.966435 6 7 8 9 10 6 C 0.000000 7 H 3.968160 0.000000 8 H 3.511873 2.510997 0.000000 9 H 2.238233 4.335960 2.497593 0.000000 10 H 2.931903 2.626135 4.125405 4.563202 0.000000 11 H 3.444593 2.491332 4.150739 4.840508 1.809595 12 H 2.165713 4.429084 5.041267 4.324632 2.454042 13 H 2.163631 3.909357 4.118864 3.582400 3.092042 14 H 1.125129 5.050516 4.343531 2.484176 3.928705 15 C 2.591067 4.255779 3.805210 3.161884 3.383334 16 C 1.592370 4.331579 4.165856 3.136447 2.809799 17 C 2.616042 5.863405 5.490012 3.942536 4.160350 18 O 3.669786 6.481338 5.902108 4.430657 5.033806 19 H 3.017665 3.544550 3.096603 3.174252 3.316332 20 H 2.151458 4.121320 4.607060 4.025835 2.027158 21 C 3.674748 5.677534 5.040036 4.043240 4.676744 22 O 4.852791 6.497258 5.746404 4.901979 5.716993 23 O 3.176413 6.747097 6.419816 4.653859 4.840801 11 12 13 14 15 11 H 0.000000 12 H 2.649074 0.000000 13 H 2.384630 1.806392 0.000000 14 H 4.318281 2.508252 2.519458 0.000000 15 C 4.778313 4.038624 4.560340 3.262933 0.000000 16 C 4.069099 2.717316 3.502854 2.183869 1.440626 17 C 5.412863 3.484700 4.499794 2.532300 2.309428 18 O 6.456087 4.796078 5.719766 3.658931 2.333973 19 H 4.605560 4.485652 4.735181 3.879100 1.081387 20 H 3.507243 2.273918 3.458171 2.857133 2.133211 21 C 6.163035 5.072902 5.772898 4.012549 1.454975 22 O 7.247390 6.289617 6.957763 5.168316 2.501836 23 O 5.906880 3.568184 4.707770 2.717365 3.517058 16 17 18 19 20 16 C 0.000000 17 C 1.531970 0.000000 18 O 2.405599 1.383385 0.000000 19 H 2.256134 3.370166 3.364091 0.000000 20 H 1.127451 2.178188 3.101490 2.723568 0.000000 21 C 2.371394 2.261943 1.414976 2.243333 3.085352 22 O 3.588729 3.371628 2.209091 2.964102 4.237303 23 O 2.517878 1.222718 2.224608 4.560373 2.928389 21 22 23 21 C 0.000000 22 O 1.225304 0.000000 23 O 3.400534 4.408215 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383489 0.461280 -1.385342 2 6 0 -2.266712 1.348457 -0.743779 3 6 0 -2.780155 1.047348 0.502764 4 6 0 -2.611126 -0.315691 1.073755 5 6 0 -2.010651 -1.380053 0.119627 6 6 0 -0.896213 -0.764169 -0.691676 7 1 0 -3.396157 1.769792 1.062069 8 1 0 -2.500412 2.314989 -1.219489 9 1 0 -0.945077 0.727739 -2.359462 10 1 0 -1.957490 -0.222899 1.987274 11 1 0 -3.613659 -0.685549 1.423632 12 1 0 -1.627772 -2.272847 0.679099 13 1 0 -2.823810 -1.738622 -0.564744 14 1 0 -0.459976 -1.514843 -1.407288 15 6 0 0.720780 0.992450 0.314927 16 6 0 0.286363 -0.381069 0.303506 17 6 0 1.595429 -1.124413 0.019394 18 8 0 2.670152 -0.253461 0.006568 19 1 0 0.088264 1.863396 0.418732 20 1 0 -0.108320 -0.702907 1.309385 21 6 0 2.169617 1.056168 0.197608 22 8 0 3.045874 1.912071 0.228794 23 8 0 1.834143 -2.306124 -0.184601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4238063 0.5956320 0.4801634 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.8840524130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 -0.019473 -0.004450 -0.004288 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) = -0.134337581813E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009777962 0.015322316 0.021172379 2 6 -0.001706271 0.001952130 0.014004613 3 6 0.002096806 0.021719287 -0.012783284 4 6 -0.000982225 0.007859406 0.000816704 5 6 0.011114277 -0.021843345 0.005116042 6 6 0.006268532 -0.018989340 -0.028833352 7 1 -0.002515494 0.000915503 0.000514805 8 1 -0.000440189 0.000500489 -0.000441001 9 1 -0.000610596 0.000370203 0.001069549 10 1 0.001859512 -0.000379627 0.000609054 11 1 -0.000120040 -0.000333174 0.000188572 12 1 0.000999720 -0.004130114 0.001605748 13 1 -0.000569596 0.000685913 -0.000282784 14 1 0.001559407 -0.001426262 -0.001044222 15 6 -0.022879565 -0.009915806 -0.003051091 16 6 -0.003235800 0.000328306 -0.002580085 17 6 0.002236394 0.006798510 0.000301937 18 8 -0.000126753 0.011971405 0.003970307 19 1 -0.000614958 -0.000484315 -0.000511306 20 1 -0.002833642 0.001741531 0.000177932 21 6 0.017668471 -0.011199663 -0.000226310 22 8 0.001321459 -0.004014391 -0.001304331 23 8 0.001288515 0.002551038 0.001510124 ------------------------------------------------------------------- Cartesian Forces: Max 0.028833352 RMS 0.008445766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032904150 RMS 0.004493853 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 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 --- -0.04397 -0.01089 -0.00497 0.00558 0.00726 Eigenvalues --- 0.00904 0.01176 0.01371 0.01731 0.01811 Eigenvalues --- 0.02154 0.02436 0.02505 0.02758 0.02986 Eigenvalues --- 0.03120 0.03344 0.03556 0.03627 0.03910 Eigenvalues --- 0.04090 0.04373 0.04594 0.04836 0.05528 Eigenvalues --- 0.05682 0.06247 0.06440 0.07303 0.08020 Eigenvalues --- 0.08984 0.09169 0.09704 0.09817 0.09992 Eigenvalues --- 0.11649 0.13269 0.13626 0.16617 0.18783 Eigenvalues --- 0.19434 0.20925 0.23845 0.24615 0.28828 Eigenvalues --- 0.34146 0.35145 0.37516 0.38595 0.39290 Eigenvalues --- 0.39607 0.39665 0.39859 0.40412 0.40456 Eigenvalues --- 0.41172 0.43411 0.44356 0.46595 0.54982 Eigenvalues --- 0.59420 0.92240 0.93465 Eigenvectors required to have negative eigenvalues: R8 D71 D72 D34 D31 1 0.47616 -0.33674 -0.33469 0.29293 0.28291 D28 R16 D57 D54 A33 1 0.28050 0.18959 -0.14608 -0.14526 0.13941 RFO step: Lambda0=3.483863475D-04 Lambda=-1.41800774D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.06060126 RMS(Int)= 0.00196370 Iteration 2 RMS(Cart)= 0.00228415 RMS(Int)= 0.00058421 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00058420 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65825 -0.00444 0.00000 -0.00133 -0.00150 2.65676 R2 2.81584 -0.03290 0.00000 -0.10347 -0.10358 2.71226 R3 2.08052 -0.00086 0.00000 0.00079 0.00079 2.08131 R4 2.61039 -0.01262 0.00000 -0.05456 -0.05458 2.55581 R5 2.08307 -0.00015 0.00000 0.00075 0.00075 2.08382 R6 2.81085 -0.01091 0.00000 -0.04423 -0.04418 2.76668 R7 2.08231 -0.00164 0.00000 0.00219 0.00219 2.08450 R8 6.62614 0.00229 0.00000 -0.18077 -0.18027 6.44586 R9 2.92987 -0.01965 0.00000 -0.02562 -0.02507 2.90480 R10 2.12992 -0.00095 0.00000 -0.00032 -0.00032 2.12960 R11 2.12481 0.00000 0.00000 0.00123 0.00123 2.12605 R12 2.85311 0.01000 0.00000 0.05421 0.05368 2.90679 R13 2.11842 -0.00168 0.00000 -0.00567 -0.00567 2.11275 R14 2.11967 -0.00012 0.00000 -0.00059 -0.00059 2.11907 R15 2.12619 -0.00122 0.00000 -0.00317 -0.00317 2.12302 R16 3.00914 0.00176 0.00000 -0.02319 -0.02389 2.98525 R17 2.72239 0.00353 0.00000 0.00675 0.00647 2.72886 R18 2.04353 0.00015 0.00000 0.00469 0.00469 2.04822 R19 2.74950 -0.01747 0.00000 -0.05209 -0.05227 2.69724 R20 2.89500 -0.00117 0.00000 -0.02440 -0.02433 2.87068 R21 2.13057 -0.00043 0.00000 0.00138 0.00138 2.13195 R22 2.61422 0.00179 0.00000 0.00792 0.00810 2.62232 R23 2.31060 0.00264 0.00000 0.00572 0.00572 2.31632 R24 2.67392 0.01731 0.00000 0.11221 0.11221 2.78613 R25 2.31549 0.00182 0.00000 -0.00006 -0.00006 2.31543 A1 2.10794 -0.00028 0.00000 -0.00825 -0.00862 2.09932 A2 2.09546 0.00149 0.00000 -0.00052 -0.00043 2.09503 A3 2.07226 -0.00107 0.00000 0.01172 0.01174 2.08401 A4 2.10304 0.00184 0.00000 0.00222 0.00196 2.10500 A5 2.08207 -0.00176 0.00000 -0.00519 -0.00510 2.07697 A6 2.09643 -0.00001 0.00000 0.00359 0.00370 2.10013 A7 2.09893 0.00393 0.00000 0.03110 0.03010 2.12903 A8 2.12106 0.00094 0.00000 -0.02060 -0.02063 2.10044 A9 1.14171 -0.00380 0.00000 0.01496 0.01492 1.15663 A10 2.05949 -0.00484 0.00000 -0.01105 -0.01003 2.04946 A11 1.46335 0.00747 0.00000 0.02449 0.02322 1.48656 A12 2.20883 -0.00198 0.00000 -0.02170 -0.02142 2.18740 A13 2.02290 -0.00867 0.00000 -0.06750 -0.06843 1.95447 A14 1.87716 0.00236 0.00000 0.01903 0.01871 1.89587 A15 1.89606 0.00251 0.00000 0.02095 0.02235 1.91841 A16 1.90784 0.00333 0.00000 0.01857 0.01895 1.92678 A17 1.88704 0.00262 0.00000 0.02805 0.02848 1.91552 A18 1.86706 -0.00179 0.00000 -0.01658 -0.01724 1.84982 A19 1.91403 0.00618 0.00000 -0.00182 -0.00489 1.90913 A20 1.95184 -0.00561 0.00000 -0.00086 -0.00054 1.95129 A21 1.89037 0.00002 0.00000 -0.00251 -0.00111 1.88926 A22 1.91872 0.00051 0.00000 -0.00333 -0.00164 1.91708 A23 1.91522 -0.00266 0.00000 -0.00865 -0.00855 1.90667 A24 1.87288 0.00139 0.00000 0.01730 0.01681 1.88969 A25 1.92224 -0.00322 0.00000 -0.03798 -0.03873 1.88351 A26 1.95995 -0.00064 0.00000 0.01599 0.01568 1.97563 A27 1.91340 0.00339 0.00000 0.00982 0.01011 1.92350 A28 1.93457 0.00197 0.00000 0.01255 0.01371 1.94828 A29 1.88650 0.00026 0.00000 -0.00270 -0.00363 1.88287 A30 1.84426 -0.00156 0.00000 0.00378 0.00394 1.84820 A31 1.28103 -0.00482 0.00000 -0.01001 -0.01062 1.27041 A32 0.92510 0.00281 0.00000 0.02005 0.02059 0.94570 A33 3.07621 0.00158 0.00000 0.00164 0.00179 3.07799 A34 2.20466 -0.00200 0.00000 0.00749 0.00629 2.21095 A35 1.91919 0.00338 0.00000 0.00790 0.00839 1.92759 A36 2.15906 -0.00139 0.00000 -0.01647 -0.01682 2.14224 A37 2.04685 -0.00253 0.00000 -0.02305 -0.02379 2.02306 A38 1.98445 -0.00099 0.00000 -0.02777 -0.02669 1.95775 A39 1.80177 0.00097 0.00000 0.02706 0.02702 1.82879 A40 1.77871 0.00383 0.00000 0.03334 0.03347 1.81218 A41 1.95050 0.00029 0.00000 -0.00177 -0.00164 1.94887 A42 1.90295 -0.00175 0.00000 -0.00994 -0.01027 1.89268 A43 1.93915 -0.00619 0.00000 -0.01939 -0.01966 1.91948 A44 2.30059 0.00096 0.00000 -0.00965 -0.00969 2.29090 A45 2.04345 0.00523 0.00000 0.02896 0.02889 2.07234 A46 1.88246 0.00163 0.00000 -0.00119 -0.00144 1.88102 A47 1.89927 -0.00284 0.00000 -0.01866 -0.01920 1.88007 A48 2.40484 -0.00321 0.00000 -0.00064 -0.00040 2.40444 A49 1.97902 0.00605 0.00000 0.01941 0.01965 1.99867 D1 -0.08779 -0.00173 0.00000 0.02698 0.02684 -0.06095 D2 2.99229 -0.00041 0.00000 0.03861 0.03855 3.03084 D3 -3.09624 -0.00290 0.00000 0.00009 -0.00022 -3.09646 D4 -0.01615 -0.00158 0.00000 0.01172 0.01148 -0.00467 D5 0.67965 -0.00285 0.00000 0.01172 0.01064 0.69029 D6 2.84477 -0.00315 0.00000 0.01132 0.01068 2.85545 D7 -1.39394 -0.00330 0.00000 0.03211 0.03222 -1.36172 D8 -2.59335 -0.00150 0.00000 0.03736 0.03664 -2.55671 D9 -0.42823 -0.00180 0.00000 0.03696 0.03668 -0.39155 D10 1.61624 -0.00195 0.00000 0.05775 0.05821 1.67445 D11 -0.19657 -0.00070 0.00000 -0.02480 -0.02454 -0.22112 D12 3.03923 -0.00075 0.00000 -0.01725 -0.01715 3.02209 D13 0.95893 0.00347 0.00000 -0.00191 -0.00216 0.95677 D14 3.00703 -0.00197 0.00000 -0.03622 -0.03609 2.97094 D15 -0.04035 -0.00201 0.00000 -0.02866 -0.02870 -0.06904 D16 -2.12065 0.00220 0.00000 -0.01332 -0.01371 -2.13436 D17 -0.13600 -0.00066 0.00000 -0.04710 -0.04692 -0.18292 D18 2.00429 -0.00043 0.00000 -0.05436 -0.05467 1.94962 D19 -2.26380 -0.00001 0.00000 -0.05311 -0.05311 -2.31691 D20 2.91465 -0.00033 0.00000 -0.05501 -0.05476 2.85989 D21 -1.22825 -0.00010 0.00000 -0.06226 -0.06251 -1.29075 D22 0.78685 0.00033 0.00000 -0.06102 -0.06094 0.72590 D23 -1.12755 0.00042 0.00000 -0.06896 -0.06890 -1.19645 D24 1.01274 0.00065 0.00000 -0.07621 -0.07665 0.93610 D25 3.02784 0.00107 0.00000 -0.07497 -0.07508 2.95275 D26 -1.79516 0.00054 0.00000 -0.00366 -0.00408 -1.79924 D27 1.40218 0.00043 0.00000 0.04406 0.04348 1.44566 D28 0.89250 -0.00045 0.00000 -0.02544 -0.02549 0.86701 D29 0.42757 0.00219 0.00000 0.01035 0.00991 0.43748 D30 -2.65828 0.00208 0.00000 0.05806 0.05747 -2.60081 D31 3.11523 0.00120 0.00000 -0.01144 -0.01150 3.10373 D32 2.53107 0.00131 0.00000 0.00893 0.00858 2.53965 D33 -0.55478 0.00120 0.00000 0.05664 0.05614 -0.49863 D34 -1.06446 0.00032 0.00000 -0.01286 -0.01282 -1.07728 D35 0.70847 -0.00034 0.00000 0.09713 0.09578 0.80426 D36 2.84167 0.00084 0.00000 0.09104 0.08994 2.93160 D37 -1.38125 -0.00075 0.00000 0.11019 0.10960 -1.27165 D38 -1.41556 0.00010 0.00000 0.10544 0.10502 -1.31053 D39 0.71763 0.00128 0.00000 0.09935 0.09918 0.81682 D40 2.77790 -0.00031 0.00000 0.11849 0.11884 2.89674 D41 2.84106 -0.00101 0.00000 0.09971 0.09883 2.93989 D42 -1.30894 0.00017 0.00000 0.09363 0.09298 -1.21595 D43 0.75133 -0.00142 0.00000 0.11277 0.11264 0.86398 D44 -0.94118 -0.00305 0.00000 -0.09772 -0.09846 -1.03964 D45 -3.12091 -0.00131 0.00000 -0.09988 -0.10028 3.06199 D46 1.14880 -0.00066 0.00000 -0.10967 -0.11039 1.03841 D47 -3.09398 -0.00049 0.00000 -0.09320 -0.09344 3.09576 D48 1.00947 0.00125 0.00000 -0.09537 -0.09527 0.91420 D49 -1.00400 0.00190 0.00000 -0.10515 -0.10537 -1.10938 D50 1.13328 -0.00089 0.00000 -0.10713 -0.10782 1.02545 D51 -1.04646 0.00085 0.00000 -0.10929 -0.10965 -1.15611 D52 -3.05993 0.00150 0.00000 -0.11908 -0.11975 3.10350 D53 -0.05800 -0.00006 0.00000 -0.04069 -0.04020 -0.09821 D54 -2.12942 -0.00251 0.00000 -0.04536 -0.04591 -2.17534 D55 2.09474 -0.00052 0.00000 -0.03639 -0.03662 2.05811 D56 -2.15354 0.00170 0.00000 0.00121 0.00292 -2.15062 D57 2.05822 -0.00075 0.00000 -0.00346 -0.00278 2.05544 D58 -0.00080 0.00125 0.00000 0.00551 0.00651 0.00570 D59 2.05777 0.00010 0.00000 -0.01405 -0.01332 2.04445 D60 -0.01364 -0.00235 0.00000 -0.01872 -0.01903 -0.03267 D61 -2.07267 -0.00036 0.00000 -0.00975 -0.00974 -2.08241 D62 0.83242 -0.00154 0.00000 0.04131 0.04085 0.87327 D63 3.01090 -0.00139 0.00000 0.01734 0.01755 3.02845 D64 -1.24255 -0.00120 0.00000 0.02337 0.02352 -1.21903 D65 0.88768 -0.00161 0.00000 0.08975 0.09005 0.97773 D66 3.06615 -0.00146 0.00000 0.06578 0.06675 3.13291 D67 -1.18729 -0.00127 0.00000 0.07180 0.07272 -1.11457 D68 -2.27869 -0.00217 0.00000 0.04200 0.04141 -2.23728 D69 -0.10021 -0.00203 0.00000 0.01803 0.01811 -0.08210 D70 1.92953 -0.00183 0.00000 0.02406 0.02407 1.95361 D71 -2.60015 0.00192 0.00000 -0.00669 -0.00641 -2.60656 D72 0.55318 0.00072 0.00000 -0.01952 -0.01965 0.53353 D73 0.07794 0.00101 0.00000 -0.02895 -0.02827 0.04967 D74 -3.05192 -0.00019 0.00000 -0.04178 -0.04151 -3.09343 D75 -3.08764 0.00045 0.00000 -0.07480 -0.07427 3.12127 D76 0.06568 -0.00075 0.00000 -0.08763 -0.08751 -0.02183 D77 2.31379 0.00029 0.00000 -0.02843 -0.02834 2.28545 D78 -0.83156 -0.00042 0.00000 -0.05849 -0.05866 -0.89022 D79 0.09434 0.00130 0.00000 -0.00684 -0.00618 0.08817 D80 -3.05101 0.00060 0.00000 -0.03691 -0.03650 -3.08751 D81 -1.96968 -0.00021 0.00000 -0.01744 -0.01683 -1.98651 D82 1.16815 -0.00091 0.00000 -0.04751 -0.04715 1.12100 D83 -0.05113 -0.00086 0.00000 -0.00924 -0.00938 -0.06051 D84 3.09361 -0.00026 0.00000 0.01600 0.01669 3.11031 D85 -0.01421 -0.00004 0.00000 0.02275 0.02272 0.00851 D86 3.11879 0.00079 0.00000 0.03207 0.03242 -3.13197 Item Value Threshold Converged? Maximum Force 0.032904 0.000450 NO RMS Force 0.004494 0.000300 NO Maximum Displacement 0.237258 0.001800 NO RMS Displacement 0.061110 0.001200 NO Predicted change in Energy=-8.730465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.639233 0.078879 -1.167912 2 6 0 2.318794 -1.081621 -0.758062 3 6 0 2.487393 -1.353003 0.556139 4 6 0 2.228284 -0.353307 1.593901 5 6 0 2.011848 1.048424 1.001326 6 6 0 1.049600 0.953983 -0.195022 7 1 0 2.919918 -2.316249 0.875267 8 1 0 2.671659 -1.792917 -1.523253 9 1 0 1.470001 0.269222 -2.239439 10 1 0 1.323756 -0.673924 2.184678 11 1 0 3.083201 -0.329229 2.324852 12 1 0 1.605069 1.761705 1.760091 13 1 0 3.002743 1.437438 0.648827 14 1 0 0.799799 1.969027 -0.606643 15 6 0 -0.766501 -0.850644 -0.335354 16 6 0 -0.314304 0.350782 0.325985 17 6 0 -1.472413 1.318482 0.152792 18 8 0 -2.542358 0.674066 -0.451842 19 1 0 -0.216759 -1.779067 -0.438272 20 1 0 -0.151724 0.182604 1.429650 21 6 0 -2.115548 -0.699361 -0.776278 22 8 0 -2.971011 -1.380366 -1.329189 23 8 0 -1.599415 2.493550 0.477649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405895 0.000000 3 C 2.396250 1.352478 0.000000 4 C 2.856812 2.463811 1.464063 0.000000 5 C 2.405089 2.779704 2.488210 1.537153 0.000000 6 C 1.435266 2.464051 2.820226 2.509691 1.538209 7 H 3.398731 2.133874 1.103070 2.201803 3.487336 8 H 2.166977 1.102712 2.133389 3.462038 3.857728 9 H 1.101381 2.177086 3.388504 3.956897 3.376879 10 H 3.450521 3.133055 2.113608 1.126936 2.200062 11 H 3.801446 3.264165 2.128720 1.125056 2.190307 12 H 3.377317 3.864583 3.453897 2.211175 1.118018 13 H 2.646768 2.965262 2.839144 2.167883 1.121366 14 H 2.142972 3.411264 3.903322 3.503741 2.214077 15 C 2.710115 3.122671 3.411004 3.596958 3.621104 16 C 2.474261 3.187498 3.287151 2.927133 2.520669 17 C 3.600447 4.578580 4.793703 4.308925 3.596250 18 O 4.284006 5.177548 5.515744 5.291463 4.795063 19 H 2.725627 2.649098 2.912528 3.484358 3.877349 20 H 3.156836 3.533809 3.175855 2.445121 2.369419 21 C 3.854533 4.450825 4.836285 4.960482 4.821829 22 O 4.838363 5.328927 5.774893 6.052435 6.013252 23 O 4.362035 5.446208 5.612854 4.899172 3.924773 6 7 8 9 10 6 C 0.000000 7 H 3.916379 0.000000 8 H 3.455536 2.467470 0.000000 9 H 2.196651 4.299804 2.491851 0.000000 10 H 2.896241 2.638091 4.100944 4.525894 0.000000 11 H 3.483092 2.464997 4.137592 4.877839 1.798363 12 H 2.187105 4.375095 4.955129 4.271064 2.488313 13 H 2.181875 3.761423 3.906755 3.472191 3.104140 14 H 1.123453 5.005452 4.300727 2.450414 3.879587 15 C 2.564097 4.147684 3.757649 3.143498 3.278866 16 C 1.579726 4.227879 4.114742 3.125987 2.681045 17 C 2.571844 5.746809 5.446399 3.934655 3.989586 18 O 3.611990 6.367076 5.866847 4.411170 4.869820 19 H 3.021985 3.442773 3.085504 3.206999 3.236416 20 H 2.162813 3.998324 4.538040 4.012444 1.865676 21 C 3.617951 5.540564 4.967010 3.991886 4.538361 22 O 4.785481 6.359131 5.661059 4.824135 5.593866 23 O 3.136883 6.611856 6.373341 4.663852 4.635920 11 12 13 14 15 11 H 0.000000 12 H 2.622181 0.000000 13 H 2.436523 1.814814 0.000000 14 H 4.369161 2.508560 2.590706 0.000000 15 C 4.708373 4.103609 4.517868 3.236887 0.000000 16 C 4.000115 2.780532 3.505403 2.174796 1.444048 17 C 5.309088 3.500108 4.504134 2.482518 2.332747 18 O 6.353231 4.824599 5.704590 3.587603 2.343497 19 H 4.541654 4.548508 4.678982 3.887151 1.083871 20 H 3.395305 2.385178 3.483526 2.871096 2.135601 21 C 6.064734 5.131570 5.726582 3.955796 1.427316 22 O 7.149153 6.352698 6.894802 5.095047 2.475515 23 O 5.771232 3.528310 4.724885 2.684593 3.540954 16 17 18 19 20 16 C 0.000000 17 C 1.519097 0.000000 18 O 2.381963 1.387673 0.000000 19 H 2.264919 3.394235 3.380304 0.000000 20 H 1.128180 2.159815 3.081667 2.709523 0.000000 21 C 2.358446 2.312680 1.474357 2.210297 3.082302 22 O 3.576949 3.424302 2.274680 2.922088 4.242928 23 O 2.503191 1.225743 2.250248 4.583219 2.888353 21 22 23 21 C 0.000000 22 O 1.225272 0.000000 23 O 3.468920 4.489227 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333550 0.478997 -1.373227 2 6 0 -2.211922 1.346140 -0.700124 3 6 0 -2.684996 1.030830 0.527059 4 6 0 -2.539871 -0.311719 1.092727 5 6 0 -2.044880 -1.325575 0.048736 6 6 0 -0.868011 -0.718877 -0.734197 7 1 0 -3.281937 1.761259 1.098810 8 1 0 -2.473056 2.310567 -1.166666 9 1 0 -0.920512 0.764491 -2.353500 10 1 0 -1.823563 -0.260844 1.961232 11 1 0 -3.521901 -0.655474 1.520747 12 1 0 -1.729827 -2.288361 0.521756 13 1 0 -2.887756 -1.540783 -0.658870 14 1 0 -0.422937 -1.459258 -1.452453 15 6 0 0.719445 0.997854 0.318140 16 6 0 0.276864 -0.376567 0.299060 17 6 0 1.547659 -1.163552 0.028157 18 8 0 2.641133 -0.309251 0.017192 19 1 0 0.102150 1.874654 0.476084 20 1 0 -0.134010 -0.695696 1.300125 21 6 0 2.139549 1.066082 0.192128 22 8 0 3.009714 1.928695 0.190163 23 8 0 1.735606 -2.363473 -0.137107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4099570 0.6179727 0.4928013 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.0620587357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.002628 -0.000668 0.005791 Ang= -0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.122636456734E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005254570 -0.002590153 -0.015296723 2 6 -0.000581274 0.000444416 -0.019934518 3 6 0.015171003 -0.008925230 0.010124036 4 6 -0.002020370 0.015875436 0.009963021 5 6 -0.001870376 -0.008505190 0.002753395 6 6 0.007953705 0.008493437 0.010873410 7 1 -0.001512675 -0.001445926 0.001648517 8 1 -0.001341292 -0.000630085 -0.001579770 9 1 -0.000782996 -0.001023087 -0.001277902 10 1 0.002279625 -0.001284385 0.001818312 11 1 0.000422019 0.000972792 -0.000903404 12 1 -0.000135903 -0.002255650 0.001157339 13 1 -0.001241650 0.002047396 0.000178378 14 1 0.002044886 0.001436607 0.000667532 15 6 -0.013474034 -0.008916988 0.004605046 16 6 -0.000670639 -0.004668464 0.002436500 17 6 -0.016075613 -0.004409008 -0.006436166 18 8 0.010641647 -0.010397947 -0.001199519 19 1 0.000869697 0.001416947 -0.000249109 20 1 -0.002953130 0.002779855 -0.001328540 21 6 -0.002781897 0.018020213 0.001011469 22 8 0.001428141 0.006988464 0.003248286 23 8 -0.000623443 -0.003423451 -0.002279589 ------------------------------------------------------------------- Cartesian Forces: Max 0.019934518 RMS 0.006705878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020933985 RMS 0.003673512 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04361 -0.00899 -0.00615 0.00605 0.00732 Eigenvalues --- 0.00903 0.01251 0.01375 0.01768 0.01851 Eigenvalues --- 0.02189 0.02475 0.02552 0.02766 0.03005 Eigenvalues --- 0.03165 0.03360 0.03561 0.03640 0.03949 Eigenvalues --- 0.04109 0.04405 0.04548 0.04858 0.05528 Eigenvalues --- 0.05702 0.06249 0.06464 0.07402 0.08027 Eigenvalues --- 0.08954 0.09192 0.09736 0.09873 0.10025 Eigenvalues --- 0.11503 0.13275 0.13633 0.16533 0.19354 Eigenvalues --- 0.20321 0.21449 0.24363 0.25288 0.28912 Eigenvalues --- 0.35087 0.36033 0.37548 0.38644 0.39292 Eigenvalues --- 0.39606 0.39665 0.39875 0.40424 0.40479 Eigenvalues --- 0.41640 0.43439 0.44464 0.47029 0.55286 Eigenvalues --- 0.59707 0.92240 0.93632 Eigenvectors required to have negative eigenvalues: R8 D71 D72 D34 D31 1 0.45618 -0.34135 -0.33805 0.29563 0.28434 D28 R16 D54 D57 A33 1 0.28288 0.18316 -0.15040 -0.14718 0.13939 RFO step: Lambda0=2.156081259D-04 Lambda=-1.17401860D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.03362763 RMS(Int)= 0.01025995 Iteration 2 RMS(Cart)= 0.01225083 RMS(Int)= 0.00087635 Iteration 3 RMS(Cart)= 0.00043930 RMS(Int)= 0.00057351 Iteration 4 RMS(Cart)= 0.00000303 RMS(Int)= 0.00057350 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65676 0.00025 0.00000 0.00036 0.00062 2.65738 R2 2.71226 0.01560 0.00000 0.01592 0.01559 2.72785 R3 2.08131 0.00119 0.00000 0.00069 0.00069 2.08200 R4 2.55581 0.02093 0.00000 0.03319 0.03382 2.58963 R5 2.08382 0.00107 0.00000 -0.00016 -0.00016 2.08366 R6 2.76668 0.01429 0.00000 0.03095 0.03154 2.79822 R7 2.08450 0.00115 0.00000 -0.00092 -0.00092 2.08358 R8 6.44586 0.01184 0.00000 0.26550 0.26429 6.71015 R9 2.90480 -0.00470 0.00000 -0.03957 -0.03860 2.86620 R10 2.12960 -0.00051 0.00000 0.00039 0.00039 2.12999 R11 2.12605 -0.00025 0.00000 -0.00177 -0.00177 2.12427 R12 2.90679 0.00242 0.00000 -0.00346 -0.00301 2.90378 R13 2.11275 -0.00060 0.00000 0.00151 0.00151 2.11425 R14 2.11907 -0.00044 0.00000 0.00207 0.00207 2.12114 R15 2.12302 0.00060 0.00000 0.00061 0.00061 2.12363 R16 2.98525 0.01077 0.00000 0.02232 0.02262 3.00788 R17 2.72886 -0.00279 0.00000 0.00165 0.00114 2.72999 R18 2.04822 -0.00075 0.00000 0.00046 0.00046 2.04868 R19 2.69724 0.00059 0.00000 -0.01687 -0.01739 2.67984 R20 2.87068 0.00589 0.00000 0.01495 0.01508 2.88576 R21 2.13195 -0.00214 0.00000 -0.00195 -0.00195 2.13000 R22 2.62232 -0.01162 0.00000 -0.00277 -0.00208 2.62024 R23 2.31632 -0.00382 0.00000 -0.00275 -0.00275 2.31357 R24 2.78613 -0.01771 0.00000 -0.00333 -0.00307 2.78306 R25 2.31543 -0.00635 0.00000 -0.00054 -0.00054 2.31489 A1 2.09932 -0.00186 0.00000 0.00258 0.00206 2.10138 A2 2.09503 0.00023 0.00000 -0.00001 0.00024 2.09527 A3 2.08401 0.00154 0.00000 -0.00259 -0.00233 2.08167 A4 2.10500 -0.00277 0.00000 -0.00044 0.00005 2.10505 A5 2.07697 0.00012 0.00000 -0.00263 -0.00292 2.07405 A6 2.10013 0.00267 0.00000 0.00356 0.00329 2.10342 A7 2.12903 0.00037 0.00000 0.00301 0.00155 2.13058 A8 2.10044 -0.00066 0.00000 0.01383 0.01415 2.11458 A9 1.15663 0.00168 0.00000 -0.02866 -0.02832 1.12831 A10 2.04946 0.00032 0.00000 -0.01623 -0.01511 2.03435 A11 1.48656 -0.00152 0.00000 -0.02676 -0.02693 1.45963 A12 2.18740 -0.00018 0.00000 0.06174 0.06179 2.24919 A13 1.95447 -0.00053 0.00000 -0.00366 -0.00390 1.95057 A14 1.89587 -0.00110 0.00000 -0.01650 -0.01635 1.87952 A15 1.91841 0.00124 0.00000 0.00322 0.00325 1.92166 A16 1.92678 0.00081 0.00000 0.01043 0.01037 1.93715 A17 1.91552 0.00012 0.00000 0.00686 0.00697 1.92249 A18 1.84982 -0.00054 0.00000 -0.00033 -0.00043 1.84939 A19 1.90913 0.00368 0.00000 0.03106 0.03093 1.94007 A20 1.95129 -0.00308 0.00000 -0.01848 -0.01836 1.93294 A21 1.88926 0.00071 0.00000 0.00974 0.00977 1.89903 A22 1.91708 0.00098 0.00000 0.00385 0.00390 1.92097 A23 1.90667 -0.00285 0.00000 -0.02400 -0.02409 1.88258 A24 1.88969 0.00048 0.00000 -0.00302 -0.00308 1.88661 A25 1.88351 0.00366 0.00000 0.02134 0.02046 1.90397 A26 1.97563 -0.00246 0.00000 -0.00866 -0.00845 1.96718 A27 1.92350 -0.00074 0.00000 -0.00125 -0.00089 1.92261 A28 1.94828 0.00008 0.00000 -0.00789 -0.00739 1.94089 A29 1.88287 -0.00189 0.00000 0.00202 0.00183 1.88470 A30 1.84820 0.00120 0.00000 -0.00583 -0.00601 1.84219 A31 1.27041 0.00017 0.00000 -0.02663 -0.02634 1.24407 A32 0.94570 -0.00021 0.00000 0.00313 0.00383 0.94953 A33 3.07799 0.00243 0.00000 0.02889 0.02828 3.10627 A34 2.21095 -0.00002 0.00000 -0.01520 -0.01755 2.19340 A35 1.92759 -0.00232 0.00000 -0.00197 -0.00054 1.92704 A36 2.14224 0.00226 0.00000 0.02209 0.02050 2.16274 A37 2.02306 0.00243 0.00000 0.01274 0.01253 2.03559 A38 1.95775 0.00390 0.00000 0.00855 0.00996 1.96771 A39 1.82879 -0.00169 0.00000 -0.02434 -0.02500 1.80379 A40 1.81218 -0.00525 0.00000 0.00011 -0.00072 1.81146 A41 1.94887 0.00006 0.00000 0.01320 0.01357 1.96244 A42 1.89268 0.00070 0.00000 -0.01061 -0.01083 1.88185 A43 1.91948 0.00196 0.00000 -0.00843 -0.00848 1.91100 A44 2.29090 0.00070 0.00000 0.00205 0.00207 2.29297 A45 2.07234 -0.00265 0.00000 0.00618 0.00617 2.07851 A46 1.88102 0.00159 0.00000 0.00199 0.00227 1.88329 A47 1.88007 0.00407 0.00000 0.00705 0.00601 1.88609 A48 2.40444 0.00328 0.00000 0.00511 0.00556 2.41001 A49 1.99867 -0.00735 0.00000 -0.01218 -0.01173 1.98694 D1 -0.06095 -0.00149 0.00000 -0.00215 -0.00208 -0.06303 D2 3.03084 -0.00093 0.00000 0.00925 0.00904 3.03988 D3 -3.09646 -0.00063 0.00000 -0.00183 -0.00165 -3.09812 D4 -0.00467 -0.00007 0.00000 0.00957 0.00947 0.00480 D5 0.69029 -0.00058 0.00000 -0.05136 -0.05137 0.63893 D6 2.85545 0.00054 0.00000 -0.05167 -0.05162 2.80384 D7 -1.36172 -0.00004 0.00000 -0.06555 -0.06522 -1.42694 D8 -2.55671 -0.00152 0.00000 -0.05152 -0.05164 -2.60835 D9 -0.39155 -0.00040 0.00000 -0.05183 -0.05189 -0.44344 D10 1.67445 -0.00098 0.00000 -0.06571 -0.06549 1.60897 D11 -0.22112 0.00145 0.00000 0.04914 0.04907 -0.17205 D12 3.02209 0.00113 0.00000 0.04278 0.04259 3.06468 D13 0.95677 0.00050 0.00000 -0.01485 -0.01561 0.94116 D14 2.97094 0.00096 0.00000 0.03777 0.03793 3.00887 D15 -0.06904 0.00065 0.00000 0.03141 0.03146 -0.03758 D16 -2.13436 0.00001 0.00000 -0.02622 -0.02675 -2.16110 D17 -0.18292 0.00165 0.00000 -0.03485 -0.03490 -0.21782 D18 1.94962 0.00157 0.00000 -0.03546 -0.03553 1.91409 D19 -2.31691 0.00098 0.00000 -0.04337 -0.04342 -2.36033 D20 2.85989 0.00190 0.00000 -0.02702 -0.02712 2.83277 D21 -1.29075 0.00182 0.00000 -0.02764 -0.02775 -1.31850 D22 0.72590 0.00124 0.00000 -0.03555 -0.03565 0.69026 D23 -1.19645 0.00089 0.00000 0.02430 0.02460 -1.17185 D24 0.93610 0.00081 0.00000 0.02369 0.02397 0.96006 D25 2.95275 0.00023 0.00000 0.01577 0.01607 2.96883 D26 -1.79924 -0.00064 0.00000 -0.02030 -0.02077 -1.82002 D27 1.44566 -0.00082 0.00000 -0.10241 -0.10360 1.34206 D28 0.86701 -0.00058 0.00000 -0.12256 -0.12315 0.74386 D29 0.43748 0.00000 0.00000 0.01298 0.01319 0.45067 D30 -2.60081 -0.00019 0.00000 -0.06914 -0.06963 -2.67044 D31 3.10373 0.00005 0.00000 -0.08929 -0.08918 3.01455 D32 2.53965 -0.00084 0.00000 -0.00858 -0.00852 2.53114 D33 -0.49863 -0.00102 0.00000 -0.09069 -0.09134 -0.58997 D34 -1.07728 -0.00078 0.00000 -0.11084 -0.11089 -1.18817 D35 0.80426 -0.00270 0.00000 -0.01154 -0.01139 0.79286 D36 2.93160 -0.00097 0.00000 0.00250 0.00249 2.93410 D37 -1.27165 -0.00178 0.00000 -0.00609 -0.00611 -1.27777 D38 -1.31053 -0.00151 0.00000 0.00470 0.00490 -1.30563 D39 0.81682 0.00022 0.00000 0.01874 0.01879 0.83560 D40 2.89674 -0.00059 0.00000 0.01016 0.01018 2.90692 D41 2.93989 -0.00139 0.00000 -0.00509 -0.00499 2.93490 D42 -1.21595 0.00034 0.00000 0.00895 0.00890 -1.20705 D43 0.86398 -0.00047 0.00000 0.00037 0.00029 0.86427 D44 -1.03964 -0.00049 0.00000 0.04269 0.04308 -0.99656 D45 3.06199 -0.00002 0.00000 0.04382 0.04429 3.10628 D46 1.03841 -0.00039 0.00000 0.05402 0.05450 1.09292 D47 3.09576 0.00029 0.00000 0.04276 0.04275 3.13851 D48 0.91420 0.00076 0.00000 0.04390 0.04397 0.95817 D49 -1.10938 0.00039 0.00000 0.05409 0.05418 -1.05520 D50 1.02545 0.00084 0.00000 0.05859 0.05849 1.08394 D51 -1.15611 0.00131 0.00000 0.05972 0.05971 -1.09640 D52 3.10350 0.00094 0.00000 0.06992 0.06992 -3.10977 D53 -0.09821 0.00390 0.00000 0.00648 0.00639 -0.09182 D54 -2.17534 0.00607 0.00000 -0.00973 -0.01006 -2.18540 D55 2.05811 0.00425 0.00000 0.01309 0.01267 2.07078 D56 -2.15062 0.00101 0.00000 -0.01965 -0.01887 -2.16949 D57 2.05544 0.00318 0.00000 -0.03586 -0.03532 2.02011 D58 0.00570 0.00136 0.00000 -0.01304 -0.01260 -0.00689 D59 2.04445 0.00124 0.00000 -0.00836 -0.00799 2.03646 D60 -0.03267 0.00341 0.00000 -0.02456 -0.02445 -0.05712 D61 -2.08241 0.00159 0.00000 -0.00174 -0.00172 -2.08413 D62 0.87327 -0.00093 0.00000 -0.02495 -0.02481 0.84846 D63 3.02845 0.00161 0.00000 -0.00614 -0.00470 3.02375 D64 -1.21903 -0.00052 0.00000 -0.01228 -0.01142 -1.23045 D65 0.97773 -0.00114 0.00000 -0.10893 -0.10876 0.86896 D66 3.13291 0.00140 0.00000 -0.09012 -0.08865 3.04426 D67 -1.11457 -0.00072 0.00000 -0.09626 -0.09537 -1.20995 D68 -2.23728 -0.00215 0.00000 -0.03289 -0.03528 -2.27256 D69 -0.08210 0.00039 0.00000 -0.01408 -0.01516 -0.09726 D70 1.95361 -0.00173 0.00000 -0.02022 -0.02189 1.93172 D71 -2.60656 0.00021 0.00000 0.11265 0.11288 -2.49369 D72 0.53353 -0.00004 0.00000 0.09358 0.09320 0.62672 D73 0.04967 0.00070 0.00000 0.01260 0.01363 0.06331 D74 -3.09343 0.00045 0.00000 -0.00648 -0.00604 -3.09947 D75 3.12127 -0.00037 0.00000 0.08329 0.08370 -3.07821 D76 -0.02183 -0.00062 0.00000 0.06422 0.06402 0.04219 D77 2.28545 0.00104 0.00000 0.03153 0.03246 2.31791 D78 -0.89022 0.00112 0.00000 0.02434 0.02458 -0.86565 D79 0.08817 -0.00071 0.00000 0.01061 0.01129 0.09946 D80 -3.08751 -0.00063 0.00000 0.00341 0.00341 -3.08410 D81 -1.98651 0.00161 0.00000 0.00027 0.00108 -1.98544 D82 1.12100 0.00169 0.00000 -0.00692 -0.00681 1.11419 D83 -0.06051 0.00094 0.00000 -0.00348 -0.00368 -0.06419 D84 3.11031 0.00081 0.00000 0.00274 0.00314 3.11344 D85 0.00851 -0.00095 0.00000 -0.00506 -0.00553 0.00297 D86 -3.13197 -0.00078 0.00000 0.00902 0.00883 -3.12315 Item Value Threshold Converged? Maximum Force 0.020934 0.000450 NO RMS Force 0.003674 0.000300 NO Maximum Displacement 0.275380 0.001800 NO RMS Displacement 0.045333 0.001200 NO Predicted change in Energy=-6.230467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.641008 0.039543 -1.172662 2 6 0 2.355445 -1.100124 -0.762531 3 6 0 2.569985 -1.347788 0.568092 4 6 0 2.261091 -0.346231 1.614085 5 6 0 1.991702 1.022870 1.019564 6 6 0 1.055506 0.925646 -0.195042 7 1 0 3.065642 -2.273879 0.903299 8 1 0 2.708306 -1.810658 -1.528310 9 1 0 1.438428 0.208336 -2.242390 10 1 0 1.367599 -0.718570 2.191562 11 1 0 3.105087 -0.287740 2.354281 12 1 0 1.554421 1.709302 1.787250 13 1 0 2.963393 1.463543 0.670934 14 1 0 0.826058 1.942912 -0.613851 15 6 0 -0.821034 -0.844713 -0.357387 16 6 0 -0.339763 0.345468 0.305081 17 6 0 -1.485799 1.341450 0.142019 18 8 0 -2.570459 0.706823 -0.443937 19 1 0 -0.248539 -1.749784 -0.525910 20 1 0 -0.175044 0.186763 1.408777 21 6 0 -2.167569 -0.672293 -0.767456 22 8 0 -3.045633 -1.329659 -1.312860 23 8 0 -1.588566 2.517256 0.467282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406226 0.000000 3 C 2.412035 1.370373 0.000000 4 C 2.880848 2.495107 1.480754 0.000000 5 C 2.428121 2.795581 2.481584 1.516728 0.000000 6 C 1.443513 2.472980 2.836287 2.518739 1.536614 7 H 3.419228 2.158025 1.102581 2.206433 3.469211 8 H 2.165377 1.102627 2.151344 3.495596 3.877379 9 H 1.101747 2.177836 3.405987 3.982049 3.407333 10 H 3.459406 3.138166 2.115964 1.127140 2.189908 11 H 3.832750 3.307030 2.144880 1.124118 2.176878 12 H 3.399510 3.877615 3.444346 2.180501 1.118815 13 H 2.678679 2.999469 2.840586 2.158250 1.122461 14 H 2.144581 3.408988 3.907298 3.501884 2.207543 15 C 2.740115 3.212381 3.550859 3.692517 3.646278 16 C 2.490134 3.239395 3.376822 2.992722 2.530827 17 C 3.633217 4.640544 4.884969 4.365138 3.600637 18 O 4.325825 5.256529 5.627593 5.356142 4.801566 19 H 2.681486 2.694212 3.050003 3.584380 3.885200 20 H 3.159675 3.574077 3.255269 2.502196 2.354856 21 C 3.895660 4.543206 4.968340 5.038957 4.833896 22 O 4.884565 5.433893 5.922286 6.139663 6.029041 23 O 4.388466 5.491185 5.678229 4.933009 3.918740 6 7 8 9 10 6 C 0.000000 7 H 3.934967 0.000000 8 H 3.463627 2.500997 0.000000 9 H 2.202906 4.324879 2.489747 0.000000 10 H 2.914915 2.638553 4.102146 4.530353 0.000000 11 H 3.488859 2.460011 4.189419 4.914594 1.797486 12 H 2.189182 4.350965 4.971369 4.301669 2.468386 13 H 2.163164 3.746035 3.952485 3.519733 3.101691 14 H 1.123778 5.009872 4.297486 2.456805 3.904753 15 C 2.584943 4.328752 3.841920 3.125270 3.362018 16 C 1.591699 4.337699 4.159439 3.109723 2.757911 17 C 2.597062 5.862233 5.506024 3.939601 4.072614 18 O 3.641079 6.516539 5.948020 4.422002 4.948323 19 H 2.994651 3.647069 3.122730 3.102643 3.325651 20 H 2.152310 4.100282 4.574918 3.991838 1.952466 21 C 3.642703 5.722150 5.064478 3.994265 4.610351 22 O 4.811991 6.568912 5.778026 4.830761 5.668423 23 O 3.156425 6.693785 6.416880 4.672915 4.709843 11 12 13 14 15 11 H 0.000000 12 H 2.591190 0.000000 13 H 2.433255 1.814322 0.000000 14 H 4.356557 2.519994 2.539422 0.000000 15 C 4.803935 4.094538 4.550536 3.248005 0.000000 16 C 4.057976 2.764923 3.506391 2.180688 1.444651 17 C 5.350196 3.476354 4.482183 2.505549 2.338937 18 O 6.405545 4.795601 5.695532 3.618441 2.339924 19 H 4.656166 4.535046 4.698341 3.846881 1.084114 20 H 3.446504 2.335040 3.467617 2.859596 2.144896 21 C 6.139546 5.104089 5.740865 3.978027 1.418112 22 O 7.236358 6.325066 6.917066 5.117453 2.469199 23 O 5.784389 3.503352 4.676764 2.707237 3.545705 16 17 18 19 20 16 C 0.000000 17 C 1.527078 0.000000 18 O 2.380674 1.386573 0.000000 19 H 2.255870 3.395978 3.381265 0.000000 20 H 1.127149 2.157790 3.072625 2.738362 0.000000 21 C 2.350968 2.312383 1.472735 2.214048 3.073129 22 O 3.570086 3.418272 2.264526 2.935903 4.236405 23 O 2.510474 1.224287 2.252133 4.581456 2.883688 21 22 23 21 C 0.000000 22 O 1.224986 0.000000 23 O 3.468868 4.482266 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348302 0.520920 -1.360096 2 6 0 -2.267292 1.354497 -0.698222 3 6 0 -2.784847 0.994876 0.518630 4 6 0 -2.581554 -0.355336 1.091546 5 6 0 -2.027427 -1.324272 0.064624 6 6 0 -0.876534 -0.690079 -0.731886 7 1 0 -3.449674 1.673099 1.078723 8 1 0 -2.536253 2.320007 -1.157828 9 1 0 -0.906744 0.837926 -2.318418 10 1 0 -1.881671 -0.253163 1.969139 11 1 0 -3.548284 -0.746619 1.511035 12 1 0 -1.679935 -2.267218 0.556406 13 1 0 -2.842761 -1.589002 -0.659992 14 1 0 -0.441207 -1.419395 -1.467729 15 6 0 0.760373 1.012101 0.319327 16 6 0 0.300780 -0.357094 0.286230 17 6 0 1.568973 -1.160030 0.005255 18 8 0 2.666052 -0.312212 0.019618 19 1 0 0.129225 1.888789 0.410840 20 1 0 -0.109937 -0.697186 1.279262 21 6 0 2.173709 1.062065 0.214313 22 8 0 3.059088 1.908592 0.223649 23 8 0 1.744856 -2.358021 -0.175739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4194188 0.6005621 0.4823454 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.4243652344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006513 0.000403 -0.001532 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) = -0.164686190362E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000825603 -0.000898661 -0.004048051 2 6 0.001718679 -0.001370736 0.003933547 3 6 0.009337584 0.004090426 -0.002627685 4 6 -0.000278084 -0.003963439 -0.000555113 5 6 -0.002188272 0.002652695 -0.002960941 6 6 0.004218361 0.000975864 0.005872656 7 1 -0.002178294 -0.001342114 -0.000446577 8 1 -0.000823261 -0.000660470 -0.000038262 9 1 -0.000678183 -0.000780307 -0.000588219 10 1 0.000970630 -0.000498804 0.001275446 11 1 0.000901387 0.000497571 -0.001108624 12 1 -0.000697603 -0.000398100 0.000274272 13 1 -0.000248317 0.001826834 0.001112403 14 1 0.001354844 0.000951700 0.000845885 15 6 -0.000211969 -0.005129749 0.005477580 16 6 0.002537707 0.000674133 0.002224630 17 6 -0.011052829 -0.010430721 -0.006149186 18 8 0.009574232 -0.008197734 -0.000338674 19 1 -0.000640311 0.000186240 0.000462145 20 1 -0.002227572 0.000410800 -0.000406543 21 6 -0.009786483 0.018290902 -0.002969151 22 8 0.000314707 0.004588746 0.002706451 23 8 -0.000742556 -0.001475077 -0.001947988 ------------------------------------------------------------------- Cartesian Forces: Max 0.018290902 RMS 0.004236144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016414440 RMS 0.002246454 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 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 --- -0.04353 -0.01123 -0.00530 0.00602 0.00733 Eigenvalues --- 0.00899 0.01295 0.01374 0.01779 0.01787 Eigenvalues --- 0.02121 0.02402 0.02491 0.02764 0.02993 Eigenvalues --- 0.03145 0.03361 0.03550 0.03608 0.03927 Eigenvalues --- 0.04064 0.04386 0.04539 0.04828 0.05500 Eigenvalues --- 0.05729 0.06299 0.06460 0.07387 0.08018 Eigenvalues --- 0.08924 0.09127 0.09704 0.09920 0.09975 Eigenvalues --- 0.11383 0.13222 0.13641 0.16503 0.19375 Eigenvalues --- 0.20249 0.21529 0.24386 0.26112 0.29652 Eigenvalues --- 0.35002 0.35891 0.37559 0.39019 0.39301 Eigenvalues --- 0.39609 0.39665 0.39875 0.40439 0.40558 Eigenvalues --- 0.41636 0.43460 0.44452 0.47310 0.55254 Eigenvalues --- 0.59563 0.92239 0.93633 Eigenvectors required to have negative eigenvalues: R8 D71 D72 D34 D31 1 -0.44863 0.34451 0.34177 -0.29685 -0.28694 D28 R16 D54 D57 A33 1 -0.28659 -0.18517 0.15107 0.14876 -0.13704 RFO step: Lambda0=6.483474075D-05 Lambda=-1.12318109D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.04333019 RMS(Int)= 0.00595546 Iteration 2 RMS(Cart)= 0.00589707 RMS(Int)= 0.00054500 Iteration 3 RMS(Cart)= 0.00018460 RMS(Int)= 0.00051508 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00051508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65738 0.00122 0.00000 0.01141 0.01230 2.66968 R2 2.72785 0.00450 0.00000 -0.00199 -0.00181 2.72603 R3 2.08200 0.00058 0.00000 0.00158 0.00158 2.08358 R4 2.58963 -0.00333 0.00000 -0.01447 -0.01374 2.57589 R5 2.08366 0.00019 0.00000 0.00144 0.00144 2.08510 R6 2.79822 0.00013 0.00000 -0.00981 -0.00979 2.78843 R7 2.08358 0.00001 0.00000 -0.00040 -0.00040 2.08317 R8 6.71015 0.00609 0.00000 0.24090 0.23971 6.94986 R9 2.86620 0.00425 0.00000 0.02454 0.02431 2.89051 R10 2.12999 0.00005 0.00000 0.00057 0.00057 2.13055 R11 2.12427 -0.00003 0.00000 -0.00264 -0.00264 2.12163 R12 2.90378 -0.00172 0.00000 -0.00944 -0.00888 2.89490 R13 2.11425 0.00022 0.00000 -0.00149 -0.00149 2.11277 R14 2.12114 0.00016 0.00000 0.00085 0.00085 2.12199 R15 2.12363 0.00027 0.00000 0.00022 0.00022 2.12385 R16 3.00788 0.00413 0.00000 0.01649 0.01709 3.02496 R17 2.72999 -0.00383 0.00000 -0.00447 -0.00449 2.72551 R18 2.04868 -0.00057 0.00000 -0.00291 -0.00291 2.04577 R19 2.67984 0.00826 0.00000 0.03416 0.03380 2.71365 R20 2.88576 0.00147 0.00000 0.00667 0.00692 2.89268 R21 2.13000 -0.00078 0.00000 -0.00305 -0.00305 2.12695 R22 2.62024 -0.01014 0.00000 -0.02873 -0.02838 2.59187 R23 2.31357 -0.00187 0.00000 -0.00034 -0.00034 2.31323 R24 2.78306 -0.01641 0.00000 -0.06234 -0.06233 2.72074 R25 2.31489 -0.00389 0.00000 -0.00276 -0.00276 2.31213 A1 2.10138 -0.00035 0.00000 0.00681 0.00606 2.10745 A2 2.09527 -0.00023 0.00000 -0.00988 -0.00961 2.08566 A3 2.08167 0.00053 0.00000 0.00476 0.00509 2.08676 A4 2.10505 0.00069 0.00000 0.01090 0.01076 2.11581 A5 2.07405 -0.00031 0.00000 -0.00812 -0.00806 2.06600 A6 2.10342 -0.00039 0.00000 -0.00249 -0.00245 2.10098 A7 2.13058 0.00011 0.00000 -0.00915 -0.01152 2.11906 A8 2.11458 -0.00059 0.00000 -0.00538 -0.00439 2.11019 A9 1.12831 0.00019 0.00000 -0.02470 -0.02461 1.10370 A10 2.03435 0.00056 0.00000 0.01736 0.01819 2.05254 A11 1.45963 -0.00063 0.00000 -0.05104 -0.05113 1.40851 A12 2.24919 -0.00037 0.00000 0.05162 0.05172 2.30091 A13 1.95057 0.00120 0.00000 -0.01387 -0.01477 1.93580 A14 1.87952 -0.00056 0.00000 -0.00309 -0.00264 1.87687 A15 1.92166 -0.00043 0.00000 0.01255 0.01260 1.93426 A16 1.93715 -0.00012 0.00000 -0.00065 -0.00101 1.93614 A17 1.92249 -0.00031 0.00000 0.00570 0.00653 1.92902 A18 1.84939 0.00015 0.00000 0.00010 -0.00004 1.84935 A19 1.94007 -0.00111 0.00000 -0.00895 -0.00997 1.93009 A20 1.93294 0.00075 0.00000 0.01372 0.01427 1.94721 A21 1.89903 0.00017 0.00000 -0.01164 -0.01172 1.88731 A22 1.92097 0.00038 0.00000 0.00748 0.00756 1.92853 A23 1.88258 0.00035 0.00000 -0.00520 -0.00485 1.87773 A24 1.88661 -0.00055 0.00000 0.00417 0.00409 1.89070 A25 1.90397 0.00000 0.00000 -0.00668 -0.00728 1.89669 A26 1.96718 0.00053 0.00000 0.01585 0.01627 1.98345 A27 1.92261 -0.00141 0.00000 -0.00824 -0.00826 1.91435 A28 1.94089 -0.00062 0.00000 -0.00702 -0.00693 1.93396 A29 1.88470 0.00182 0.00000 0.02463 0.02494 1.90964 A30 1.84219 -0.00028 0.00000 -0.01813 -0.01813 1.82406 A31 1.24407 0.00016 0.00000 -0.02613 -0.02635 1.21773 A32 0.94953 0.00044 0.00000 0.05847 0.05875 1.00828 A33 3.10627 0.00123 0.00000 0.01020 0.01015 3.11642 A34 2.19340 0.00060 0.00000 0.03329 0.03224 2.22564 A35 1.92704 -0.00118 0.00000 0.01580 0.01650 1.94354 A36 2.16274 0.00059 0.00000 -0.04909 -0.04964 2.11311 A37 2.03559 0.00157 0.00000 0.00540 0.00559 2.04118 A38 1.96771 0.00412 0.00000 0.03227 0.03293 2.00065 A39 1.80379 -0.00124 0.00000 -0.02355 -0.02423 1.77956 A40 1.81146 -0.00576 0.00000 -0.03965 -0.04006 1.77140 A41 1.96244 0.00066 0.00000 0.01913 0.01947 1.98191 A42 1.88185 0.00097 0.00000 0.01013 0.01056 1.89241 A43 1.91100 0.00494 0.00000 0.02627 0.02650 1.93750 A44 2.29297 -0.00086 0.00000 -0.00406 -0.00418 2.28879 A45 2.07851 -0.00408 0.00000 -0.02236 -0.02248 2.05603 A46 1.88329 0.00108 0.00000 0.00805 0.00813 1.89142 A47 1.88609 0.00091 0.00000 -0.01068 -0.01133 1.87476 A48 2.41001 0.00365 0.00000 0.01187 0.01213 2.42214 A49 1.98694 -0.00455 0.00000 -0.00143 -0.00113 1.98580 D1 -0.06303 -0.00045 0.00000 0.03110 0.03132 -0.03171 D2 3.03988 -0.00079 0.00000 0.03945 0.03967 3.07956 D3 -3.09812 0.00014 0.00000 0.01234 0.01263 -3.08548 D4 0.00480 -0.00020 0.00000 0.02068 0.02098 0.02578 D5 0.63893 0.00064 0.00000 -0.04744 -0.04731 0.59162 D6 2.80384 0.00021 0.00000 -0.05034 -0.05031 2.75352 D7 -1.42694 -0.00075 0.00000 -0.06854 -0.06839 -1.49533 D8 -2.60835 0.00000 0.00000 -0.02972 -0.02950 -2.63785 D9 -0.44344 -0.00043 0.00000 -0.03261 -0.03250 -0.47594 D10 1.60897 -0.00138 0.00000 -0.05081 -0.05058 1.55839 D11 -0.17205 0.00058 0.00000 0.05352 0.05365 -0.11840 D12 3.06468 -0.00049 0.00000 0.01605 0.01652 3.08120 D13 0.94116 -0.00024 0.00000 -0.03568 -0.03566 0.90549 D14 3.00887 0.00092 0.00000 0.04515 0.04525 3.05412 D15 -0.03758 -0.00015 0.00000 0.00768 0.00812 -0.02946 D16 -2.16110 0.00010 0.00000 -0.04405 -0.04406 -2.20517 D17 -0.21782 0.00025 0.00000 -0.10511 -0.10458 -0.32240 D18 1.91409 0.00047 0.00000 -0.11670 -0.11666 1.79743 D19 -2.36033 0.00011 0.00000 -0.11172 -0.11155 -2.47188 D20 2.83277 0.00121 0.00000 -0.07036 -0.06973 2.76303 D21 -1.31850 0.00144 0.00000 -0.08195 -0.08182 -1.40032 D22 0.69026 0.00108 0.00000 -0.07697 -0.07671 0.61355 D23 -1.17185 0.00059 0.00000 -0.03469 -0.03379 -1.20564 D24 0.96006 0.00082 0.00000 -0.04628 -0.04587 0.91419 D25 2.96883 0.00046 0.00000 -0.04130 -0.04076 2.92806 D26 -1.82002 -0.00065 0.00000 -0.02280 -0.02390 -1.84392 D27 1.34206 -0.00024 0.00000 -0.07172 -0.07146 1.27060 D28 0.74386 -0.00042 0.00000 -0.11581 -0.11658 0.62729 D29 0.45067 -0.00018 0.00000 0.01579 0.01593 0.46660 D30 -2.67044 0.00023 0.00000 -0.03314 -0.03162 -2.70207 D31 3.01455 0.00006 0.00000 -0.07723 -0.07675 2.93780 D32 2.53114 -0.00009 0.00000 0.01148 0.01097 2.54211 D33 -0.58997 0.00032 0.00000 -0.03744 -0.03658 -0.62656 D34 -1.18817 0.00014 0.00000 -0.08153 -0.08171 -1.26987 D35 0.79286 -0.00060 0.00000 0.08604 0.08636 0.87923 D36 2.93410 -0.00036 0.00000 0.09901 0.09907 3.03317 D37 -1.27777 -0.00047 0.00000 0.10509 0.10524 -1.17253 D38 -1.30563 -0.00062 0.00000 0.09981 0.10021 -1.20542 D39 0.83560 -0.00038 0.00000 0.11278 0.11292 0.94853 D40 2.90692 -0.00049 0.00000 0.11886 0.11909 3.02601 D41 2.93490 -0.00054 0.00000 0.09655 0.09682 3.03172 D42 -1.20705 -0.00029 0.00000 0.10952 0.10954 -1.09751 D43 0.86427 -0.00041 0.00000 0.11560 0.11570 0.97997 D44 -0.99656 0.00141 0.00000 -0.00909 -0.00872 -1.00528 D45 3.10628 0.00116 0.00000 -0.01969 -0.01949 3.08680 D46 1.09292 0.00077 0.00000 -0.00845 -0.00831 1.08461 D47 3.13851 0.00095 0.00000 -0.02565 -0.02531 3.11320 D48 0.95817 0.00070 0.00000 -0.03625 -0.03608 0.92209 D49 -1.05520 0.00031 0.00000 -0.02501 -0.02490 -1.08010 D50 1.08394 0.00119 0.00000 -0.03180 -0.03159 1.05235 D51 -1.09640 0.00094 0.00000 -0.04240 -0.04236 -1.13876 D52 -3.10977 0.00056 0.00000 -0.03115 -0.03118 -3.14095 D53 -0.09182 -0.00006 0.00000 -0.02299 -0.02364 -0.11546 D54 -2.18540 0.00318 0.00000 0.00027 -0.00038 -2.18578 D55 2.07078 0.00082 0.00000 -0.01312 -0.01381 2.05697 D56 -2.16949 -0.00034 0.00000 -0.02494 -0.02497 -2.19446 D57 2.02011 0.00290 0.00000 -0.00168 -0.00171 2.01841 D58 -0.00689 0.00054 0.00000 -0.01507 -0.01514 -0.02203 D59 2.03646 -0.00037 0.00000 -0.01952 -0.01951 2.01695 D60 -0.05712 0.00286 0.00000 0.00374 0.00376 -0.05336 D61 -2.08413 0.00050 0.00000 -0.00965 -0.00968 -2.09380 D62 0.84846 -0.00105 0.00000 -0.00913 -0.00918 0.83928 D63 3.02375 0.00080 0.00000 0.00514 0.00562 3.02938 D64 -1.23045 -0.00109 0.00000 0.00319 0.00364 -1.22682 D65 0.86896 -0.00063 0.00000 -0.05675 -0.05855 0.81041 D66 3.04426 0.00122 0.00000 -0.04248 -0.04376 3.00050 D67 -1.20995 -0.00067 0.00000 -0.04443 -0.04574 -1.25569 D68 -2.27256 -0.00179 0.00000 -0.01201 -0.01297 -2.28552 D69 -0.09726 0.00006 0.00000 0.00225 0.00183 -0.09543 D70 1.93172 -0.00182 0.00000 0.00030 -0.00015 1.93156 D71 -2.49369 0.00032 0.00000 0.08808 0.08783 -2.40586 D72 0.62672 0.00030 0.00000 0.07158 0.07148 0.69820 D73 0.06331 0.00081 0.00000 -0.00437 -0.00392 0.05939 D74 -3.09947 0.00079 0.00000 -0.02087 -0.02027 -3.11974 D75 -3.07821 -0.00032 0.00000 0.03942 0.03829 -3.03993 D76 0.04219 -0.00034 0.00000 0.02291 0.02194 0.06413 D77 2.31791 0.00037 0.00000 0.00241 0.00225 2.32017 D78 -0.86565 0.00045 0.00000 -0.00228 -0.00247 -0.86812 D79 0.09946 -0.00007 0.00000 0.00369 0.00389 0.10335 D80 -3.08410 0.00001 0.00000 -0.00100 -0.00083 -3.08493 D81 -1.98544 0.00164 0.00000 -0.00283 -0.00284 -1.98827 D82 1.11419 0.00172 0.00000 -0.00751 -0.00756 1.10663 D83 -0.06419 0.00038 0.00000 -0.00846 -0.00855 -0.07274 D84 3.11344 0.00025 0.00000 -0.00476 -0.00484 3.10860 D85 0.00297 -0.00075 0.00000 0.00800 0.00764 0.01062 D86 -3.12315 -0.00083 0.00000 0.01984 0.01920 -3.10395 Item Value Threshold Converged? Maximum Force 0.016414 0.000450 NO RMS Force 0.002246 0.000300 NO Maximum Displacement 0.268923 0.001800 NO RMS Displacement 0.048209 0.001200 NO Predicted change in Energy=-4.144411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637429 0.009001 -1.152408 2 6 0 2.405144 -1.100961 -0.734769 3 6 0 2.656588 -1.329808 0.585253 4 6 0 2.267350 -0.355203 1.622539 5 6 0 2.013978 1.022964 1.009266 6 6 0 1.063011 0.913734 -0.186767 7 1 0 3.207950 -2.227724 0.909233 8 1 0 2.775972 -1.800876 -1.502929 9 1 0 1.406606 0.137611 -2.222862 10 1 0 1.338902 -0.748503 2.126939 11 1 0 3.050711 -0.291317 2.424264 12 1 0 1.611255 1.741471 1.765273 13 1 0 2.992539 1.421719 0.629341 14 1 0 0.829147 1.930343 -0.605034 15 6 0 -0.859056 -0.820765 -0.366931 16 6 0 -0.350705 0.348427 0.307404 17 6 0 -1.519026 1.324549 0.148080 18 8 0 -2.601626 0.706578 -0.423984 19 1 0 -0.321276 -1.728862 -0.608016 20 1 0 -0.167138 0.189594 1.406451 21 6 0 -2.225434 -0.639464 -0.769721 22 8 0 -3.111676 -1.271244 -1.328685 23 8 0 -1.639382 2.497210 0.477954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412736 0.000000 3 C 2.418793 1.363104 0.000000 4 C 2.868759 2.476296 1.475576 0.000000 5 C 2.417177 2.775918 2.475535 1.529591 0.000000 6 C 1.442554 2.482060 2.858144 2.516789 1.531915 7 H 3.423425 2.148682 1.102368 2.213564 3.464469 8 H 2.166749 1.103389 2.143983 3.480980 3.855623 9 H 1.102584 2.178430 3.406066 3.971254 3.405789 10 H 3.378912 3.074161 2.109741 1.127439 2.200686 11 H 3.857478 3.324420 2.148432 1.122720 2.191888 12 H 3.393376 3.867801 3.452235 2.201563 1.118028 13 H 2.647022 2.927411 2.772311 2.160970 1.122911 14 H 2.155109 3.418977 3.922360 3.500605 2.198437 15 C 2.745528 3.296789 3.677708 3.734857 3.680704 16 C 2.489767 3.283527 3.455067 3.013120 2.557213 17 C 3.658571 4.696980 4.967140 4.396844 3.648933 18 O 4.357385 5.332122 5.728371 5.387259 4.843356 19 H 2.674520 2.800659 3.232771 3.682839 3.954941 20 H 3.136373 3.587058 3.310043 2.504043 2.368445 21 C 3.935564 4.653649 5.113381 5.097923 4.888873 22 O 4.921799 5.551309 6.077784 6.203449 6.082905 23 O 4.425693 5.547587 5.754385 4.970804 3.975265 6 7 8 9 10 6 C 0.000000 7 H 3.958629 0.000000 8 H 3.469241 2.487435 0.000000 9 H 2.205926 4.318526 2.480161 0.000000 10 H 2.862234 2.676610 4.043341 4.439657 0.000000 11 H 3.495796 2.463679 4.216290 4.948014 1.796583 12 H 2.190019 4.363112 4.958421 4.303426 2.530801 13 H 2.155727 3.666493 3.870219 3.507018 3.112423 14 H 1.123892 5.024065 4.303295 2.482885 3.860019 15 C 2.595244 4.488727 3.932499 3.081589 3.325001 16 C 1.600740 4.434273 4.203917 3.087852 2.714542 17 C 2.635869 5.961736 5.562475 3.948355 4.047367 18 O 3.678144 6.643701 6.030755 4.430080 4.914492 19 H 3.012809 3.873803 3.224749 3.012810 3.346233 20 H 2.139156 4.181133 4.592207 3.956171 1.915017 21 C 3.683223 5.904500 5.186573 3.988381 4.594238 22 O 4.848311 6.772061 5.913990 4.816565 5.658820 23 O 3.201902 6.782893 6.472465 4.705333 4.703614 11 12 13 14 15 11 H 0.000000 12 H 2.576535 0.000000 13 H 2.481859 1.816736 0.000000 14 H 4.364375 2.503142 2.542174 0.000000 15 C 4.832946 4.148951 4.566846 3.236560 0.000000 16 C 4.057093 2.813405 3.526029 2.174178 1.442275 17 C 5.354861 3.547929 4.538201 2.539307 2.302861 18 O 6.407591 4.859240 5.737212 3.646996 2.317882 19 H 4.757264 4.627137 4.736938 3.835787 1.082576 20 H 3.409073 2.387417 3.479309 2.840574 2.155101 21 C 6.177415 5.178343 5.782136 3.995184 1.436001 22 O 7.281477 6.399618 6.953226 5.128734 2.490421 23 O 5.793184 3.577007 4.757551 2.754602 3.511652 16 17 18 19 20 16 C 0.000000 17 C 1.530742 0.000000 18 O 2.393709 1.371557 0.000000 19 H 2.270240 3.365948 3.341441 0.000000 20 H 1.125535 2.167768 3.089416 2.786093 0.000000 21 C 2.377127 2.280070 1.439751 2.199717 3.107997 22 O 3.594869 3.384599 2.233924 2.918066 4.276134 23 O 2.511383 1.224106 2.223908 4.558116 2.890449 21 22 23 21 C 0.000000 22 O 1.223524 0.000000 23 O 3.426204 4.430896 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366255 0.558297 -1.323160 2 6 0 -2.337315 1.346662 -0.666390 3 6 0 -2.882338 0.953665 0.519593 4 6 0 -2.595592 -0.374397 1.095226 5 6 0 -2.049460 -1.325320 0.028861 6 6 0 -0.893859 -0.671341 -0.735117 7 1 0 -3.597404 1.599095 1.055611 8 1 0 -2.627042 2.308937 -1.121968 9 1 0 -0.905342 0.928455 -2.253877 10 1 0 -1.848278 -0.229988 1.926964 11 1 0 -3.512973 -0.807468 1.576224 12 1 0 -1.723933 -2.298090 0.473538 13 1 0 -2.870378 -1.531490 -0.709052 14 1 0 -0.452467 -1.387121 -1.480747 15 6 0 0.789599 0.999179 0.318741 16 6 0 0.304748 -0.358567 0.278728 17 6 0 1.594394 -1.134914 0.000749 18 8 0 2.684903 -0.303603 0.030369 19 1 0 0.202937 1.907509 0.371041 20 1 0 -0.120018 -0.713568 1.258716 21 6 0 2.221381 1.046328 0.219358 22 8 0 3.116912 1.880015 0.219037 23 8 0 1.791070 -2.328140 -0.188903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4536388 0.5820091 0.4722157 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.5434663634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006017 -0.000782 -0.001488 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.168865678411E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001710673 -0.002586739 -0.003387018 2 6 -0.000374887 0.001522937 -0.004847890 3 6 0.007702479 0.000654455 -0.000798059 4 6 -0.001954811 0.005549610 0.001610872 5 6 -0.001192492 -0.005105280 0.002597865 6 6 0.001090645 -0.000023444 0.001318868 7 1 -0.001645215 -0.000777704 0.000644566 8 1 -0.000947386 -0.000285532 -0.000152129 9 1 -0.001166688 -0.000736776 0.000398767 10 1 0.001421777 -0.000131403 0.001462825 11 1 0.001146428 0.001379838 -0.001517830 12 1 -0.000682204 -0.001923866 0.000767735 13 1 -0.000292568 0.002479781 0.001847717 14 1 0.001304125 0.000284112 -0.000547335 15 6 -0.006057571 -0.013076442 -0.001865418 16 6 -0.004096764 -0.003781147 -0.001474508 17 6 0.005139467 0.007872002 0.005505704 18 8 -0.008394695 -0.001315780 -0.004076869 19 1 0.002834371 -0.000116064 0.002148278 20 1 -0.003557774 0.000522293 -0.000149045 21 6 0.006827714 0.008445161 -0.000498366 22 8 -0.000054647 -0.001374833 0.001093361 23 8 0.001240023 0.002524821 -0.000082090 ------------------------------------------------------------------- Cartesian Forces: Max 0.013076442 RMS 0.003450588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008295117 RMS 0.001538409 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04304 -0.00819 -0.00215 0.00577 0.00736 Eigenvalues --- 0.00896 0.01326 0.01371 0.01761 0.01817 Eigenvalues --- 0.02238 0.02366 0.02468 0.02757 0.02980 Eigenvalues --- 0.03119 0.03323 0.03525 0.03585 0.03871 Eigenvalues --- 0.04019 0.04335 0.04494 0.04847 0.05451 Eigenvalues --- 0.05709 0.06286 0.06460 0.07335 0.07943 Eigenvalues --- 0.08786 0.08997 0.09729 0.09902 0.09958 Eigenvalues --- 0.11212 0.13126 0.13647 0.16344 0.19314 Eigenvalues --- 0.20071 0.21442 0.24219 0.26275 0.30494 Eigenvalues --- 0.35162 0.35790 0.37560 0.39071 0.39347 Eigenvalues --- 0.39610 0.39664 0.39938 0.40438 0.40621 Eigenvalues --- 0.41617 0.43460 0.44419 0.47429 0.55206 Eigenvalues --- 0.59314 0.92253 0.93709 Eigenvectors required to have negative eigenvalues: R8 D71 D72 D34 D31 1 -0.44966 0.34455 0.34409 -0.29571 -0.28493 D28 R16 D54 D57 D60 1 -0.28424 -0.18575 0.15180 0.14781 0.13563 RFO step: Lambda0=3.475748582D-05 Lambda=-1.06339685D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08551437 RMS(Int)= 0.00434714 Iteration 2 RMS(Cart)= 0.00536778 RMS(Int)= 0.00092104 Iteration 3 RMS(Cart)= 0.00001668 RMS(Int)= 0.00092013 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00092013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66968 -0.00086 0.00000 0.01283 0.01353 2.68321 R2 2.72603 0.00366 0.00000 -0.03676 -0.03753 2.68850 R3 2.08358 -0.00023 0.00000 0.00083 0.00083 2.08441 R4 2.57589 0.00508 0.00000 -0.02298 -0.02143 2.55446 R5 2.08510 -0.00003 0.00000 0.00061 0.00061 2.08571 R6 2.78843 0.00425 0.00000 -0.02955 -0.02869 2.75975 R7 2.08317 0.00000 0.00000 0.00023 0.00023 2.08341 R8 6.94986 0.00256 0.00000 0.21485 0.21342 7.16328 R9 2.89051 -0.00435 0.00000 0.00544 0.00660 2.89711 R10 2.13055 -0.00047 0.00000 0.00102 0.00102 2.13157 R11 2.12163 -0.00021 0.00000 0.00256 0.00256 2.12419 R12 2.89490 0.00226 0.00000 -0.01385 -0.01417 2.88073 R13 2.11277 -0.00047 0.00000 0.00556 0.00556 2.11833 R14 2.12199 0.00000 0.00000 -0.00061 -0.00061 2.12138 R15 2.12385 0.00019 0.00000 0.00604 0.00604 2.12989 R16 3.02496 0.00127 0.00000 -0.01120 -0.01094 3.01402 R17 2.72551 -0.00093 0.00000 -0.01074 -0.01110 2.71440 R18 2.04577 0.00103 0.00000 0.00288 0.00288 2.04865 R19 2.71365 -0.00246 0.00000 -0.00663 -0.00709 2.70656 R20 2.89268 0.00252 0.00000 -0.01846 -0.01832 2.87436 R21 2.12695 -0.00080 0.00000 0.00431 0.00431 2.13126 R22 2.59187 0.00830 0.00000 0.03469 0.03536 2.62723 R23 2.31323 0.00227 0.00000 0.00084 0.00084 2.31407 R24 2.72074 0.00425 0.00000 0.05613 0.05648 2.77722 R25 2.31213 0.00025 0.00000 0.00259 0.00259 2.31471 A1 2.10745 -0.00039 0.00000 0.01226 0.01027 2.11771 A2 2.08566 0.00042 0.00000 -0.00431 -0.00330 2.08237 A3 2.08676 -0.00005 0.00000 -0.00980 -0.00903 2.07773 A4 2.11581 -0.00033 0.00000 0.01652 0.01693 2.13274 A5 2.06600 -0.00021 0.00000 -0.01188 -0.01216 2.05384 A6 2.10098 0.00054 0.00000 -0.00505 -0.00526 2.09571 A7 2.11906 -0.00026 0.00000 -0.01261 -0.01508 2.10398 A8 2.11019 0.00027 0.00000 0.02568 0.02620 2.13640 A9 1.10370 -0.00063 0.00000 -0.07085 -0.06988 1.03382 A10 2.05254 0.00003 0.00000 -0.01086 -0.00980 2.04275 A11 1.40851 -0.00037 0.00000 0.00622 0.00444 1.41294 A12 2.30091 0.00029 0.00000 0.03135 0.03168 2.33259 A13 1.93580 0.00031 0.00000 0.05309 0.05081 1.98661 A14 1.87687 -0.00044 0.00000 0.00630 0.00668 1.88355 A15 1.93426 0.00051 0.00000 -0.01663 -0.01485 1.91941 A16 1.93614 0.00013 0.00000 -0.02044 -0.02054 1.91561 A17 1.92902 -0.00062 0.00000 -0.03710 -0.03631 1.89272 A18 1.84935 0.00012 0.00000 0.01350 0.01268 1.86203 A19 1.93009 0.00150 0.00000 0.03031 0.02575 1.95584 A20 1.94721 -0.00106 0.00000 -0.02108 -0.01981 1.92740 A21 1.88731 -0.00029 0.00000 0.00303 0.00333 1.89064 A22 1.92853 0.00038 0.00000 -0.01630 -0.01423 1.91430 A23 1.87773 -0.00039 0.00000 0.02748 0.02775 1.90548 A24 1.89070 -0.00016 0.00000 -0.02232 -0.02290 1.86780 A25 1.89669 0.00085 0.00000 0.04665 0.04387 1.94056 A26 1.98345 -0.00037 0.00000 -0.00964 -0.00907 1.97438 A27 1.91435 0.00041 0.00000 -0.01801 -0.01689 1.89746 A28 1.93396 0.00012 0.00000 -0.01945 -0.01785 1.91611 A29 1.90964 -0.00055 0.00000 -0.00109 -0.00087 1.90877 A30 1.82406 -0.00052 0.00000 -0.00108 -0.00198 1.82208 A31 1.21773 0.00121 0.00000 0.00390 0.00289 1.22062 A32 1.00828 -0.00253 0.00000 0.01078 0.01205 1.02033 A33 3.11642 0.00030 0.00000 0.00203 0.00272 3.11914 A34 2.22564 -0.00129 0.00000 0.01277 0.01059 2.23623 A35 1.94354 -0.00142 0.00000 -0.00566 -0.00516 1.93838 A36 2.11311 0.00277 0.00000 -0.01002 -0.01061 2.10250 A37 2.04118 -0.00133 0.00000 -0.01472 -0.01426 2.02692 A38 2.00065 -0.00212 0.00000 -0.02252 -0.02158 1.97906 A39 1.77956 0.00155 0.00000 0.01104 0.01019 1.78975 A40 1.77140 0.00403 0.00000 0.02587 0.02486 1.79626 A41 1.98191 -0.00096 0.00000 -0.00653 -0.00656 1.97535 A42 1.89241 -0.00155 0.00000 0.00615 0.00672 1.89913 A43 1.93750 -0.00373 0.00000 -0.01030 -0.01068 1.92682 A44 2.28879 0.00060 0.00000 0.01036 0.01034 2.29913 A45 2.05603 0.00312 0.00000 0.00115 0.00112 2.05715 A46 1.89142 -0.00212 0.00000 -0.01586 -0.01574 1.87567 A47 1.87476 0.00308 0.00000 -0.00038 -0.00164 1.87312 A48 2.42214 -0.00264 0.00000 -0.02350 -0.02323 2.39891 A49 1.98580 -0.00045 0.00000 0.02508 0.02532 2.01112 D1 -0.03171 -0.00067 0.00000 -0.01910 -0.01996 -0.05167 D2 3.07956 -0.00071 0.00000 -0.03461 -0.03508 3.04447 D3 -3.08548 -0.00044 0.00000 0.00573 0.00459 -3.08089 D4 0.02578 -0.00048 0.00000 -0.00978 -0.01053 0.01525 D5 0.59162 -0.00111 0.00000 -0.06881 -0.07025 0.52137 D6 2.75352 -0.00058 0.00000 -0.06562 -0.06667 2.68685 D7 -1.49533 -0.00118 0.00000 -0.08497 -0.08555 -1.58088 D8 -2.63785 -0.00132 0.00000 -0.09338 -0.09446 -2.73230 D9 -0.47594 -0.00079 0.00000 -0.09019 -0.09087 -0.56682 D10 1.55839 -0.00139 0.00000 -0.10954 -0.10976 1.44863 D11 -0.11840 0.00074 0.00000 0.04731 0.04781 -0.07060 D12 3.08120 -0.00016 0.00000 0.00155 0.00165 3.08284 D13 0.90549 -0.00021 0.00000 -0.00354 -0.00428 0.90122 D14 3.05412 0.00079 0.00000 0.06324 0.06339 3.11751 D15 -0.02946 -0.00011 0.00000 0.01749 0.01723 -0.01224 D16 -2.20517 -0.00016 0.00000 0.01239 0.01131 -2.19386 D17 -0.32240 0.00014 0.00000 0.02254 0.02313 -0.29927 D18 1.79743 0.00020 0.00000 0.03353 0.03402 1.83146 D19 -2.47188 0.00035 0.00000 0.04442 0.04500 -2.42688 D20 2.76303 0.00101 0.00000 0.06802 0.06806 2.83109 D21 -1.40032 0.00107 0.00000 0.07901 0.07895 -1.32137 D22 0.61355 0.00123 0.00000 0.08991 0.08993 0.70348 D23 -1.20564 0.00116 0.00000 0.10499 0.10457 -1.10106 D24 0.91419 0.00122 0.00000 0.11598 0.11547 1.02966 D25 2.92806 0.00137 0.00000 0.12687 0.12645 3.05451 D26 -1.84392 -0.00112 0.00000 -0.04062 -0.04202 -1.88594 D27 1.27060 0.00025 0.00000 -0.11080 -0.11125 1.15936 D28 0.62729 -0.00013 0.00000 -0.05205 -0.05291 0.57438 D29 0.46660 -0.00073 0.00000 -0.01401 -0.01507 0.45153 D30 -2.70207 0.00064 0.00000 -0.08419 -0.08429 -2.78636 D31 2.93780 0.00026 0.00000 -0.02544 -0.02596 2.91185 D32 2.54211 -0.00094 0.00000 -0.01353 -0.01415 2.52796 D33 -0.62656 0.00043 0.00000 -0.08371 -0.08337 -0.70993 D34 -1.26987 0.00006 0.00000 -0.02496 -0.02503 -1.29491 D35 0.87923 -0.00126 0.00000 -0.12108 -0.12202 0.75721 D36 3.03317 -0.00045 0.00000 -0.13521 -0.13618 2.89699 D37 -1.17253 -0.00146 0.00000 -0.17323 -0.17344 -1.34597 D38 -1.20542 -0.00099 0.00000 -0.15038 -0.15030 -1.35572 D39 0.94853 -0.00018 0.00000 -0.16451 -0.16446 0.78406 D40 3.02601 -0.00119 0.00000 -0.20253 -0.20172 2.82429 D41 3.03172 -0.00083 0.00000 -0.13133 -0.13221 2.89952 D42 -1.09751 -0.00002 0.00000 -0.14545 -0.14638 -1.24389 D43 0.97997 -0.00103 0.00000 -0.18348 -0.18363 0.79633 D44 -1.00528 0.00086 0.00000 0.15185 0.15141 -0.85387 D45 3.08680 0.00065 0.00000 0.14441 0.14434 -3.05205 D46 1.08461 0.00153 0.00000 0.15730 0.15709 1.24169 D47 3.11320 0.00089 0.00000 0.16897 0.16892 -3.00106 D48 0.92209 0.00068 0.00000 0.16153 0.16185 1.08394 D49 -1.08010 0.00156 0.00000 0.17442 0.17460 -0.90550 D50 1.05235 0.00111 0.00000 0.18869 0.18833 1.24068 D51 -1.13876 0.00090 0.00000 0.18125 0.18125 -0.95750 D52 -3.14095 0.00178 0.00000 0.19414 0.19400 -2.94694 D53 -0.11546 0.00186 0.00000 0.02292 0.02201 -0.09345 D54 -2.18578 -0.00088 0.00000 0.01772 0.01682 -2.16896 D55 2.05697 0.00100 0.00000 0.01408 0.01275 2.06972 D56 -2.19446 0.00092 0.00000 -0.02254 -0.02078 -2.21524 D57 2.01841 -0.00182 0.00000 -0.02774 -0.02597 1.99244 D58 -0.02203 0.00006 0.00000 -0.03138 -0.03004 -0.05207 D59 2.01695 0.00133 0.00000 0.00128 0.00147 2.01842 D60 -0.05336 -0.00141 0.00000 -0.00391 -0.00372 -0.05708 D61 -2.09380 0.00048 0.00000 -0.00755 -0.00778 -2.10159 D62 0.83928 -0.00111 0.00000 -0.04165 -0.04253 0.79675 D63 3.02938 -0.00152 0.00000 -0.05954 -0.05988 2.96950 D64 -1.22682 -0.00141 0.00000 -0.04003 -0.04022 -1.26703 D65 0.81041 0.00042 0.00000 -0.11699 -0.11801 0.69240 D66 3.00050 0.00001 0.00000 -0.13487 -0.13536 2.86514 D67 -1.25569 0.00012 0.00000 -0.11536 -0.11570 -1.37139 D68 -2.28552 -0.00134 0.00000 -0.04280 -0.04416 -2.32969 D69 -0.09543 -0.00175 0.00000 -0.06069 -0.06152 -0.15694 D70 1.93156 -0.00164 0.00000 -0.04118 -0.04185 1.88971 D71 -2.40586 0.00055 0.00000 0.06398 0.06314 -2.34272 D72 0.69820 0.00034 0.00000 0.11125 0.11078 0.80898 D73 0.05939 0.00165 0.00000 0.05304 0.05289 0.11228 D74 -3.11974 0.00144 0.00000 0.10031 0.10053 -3.01921 D75 -3.03993 0.00013 0.00000 0.12105 0.11964 -2.92029 D76 0.06413 -0.00008 0.00000 0.16832 0.16727 0.23141 D77 2.32017 0.00100 0.00000 0.03417 0.03448 2.35465 D78 -0.86812 0.00087 0.00000 0.06653 0.06685 -0.80127 D79 0.10335 0.00100 0.00000 0.04731 0.04746 0.15082 D80 -3.08493 0.00086 0.00000 0.07967 0.07982 -3.00511 D81 -1.98827 0.00073 0.00000 0.03916 0.03919 -1.94908 D82 1.10663 0.00060 0.00000 0.07152 0.07155 1.17818 D83 -0.07274 0.00017 0.00000 -0.01586 -0.01549 -0.08823 D84 3.10860 0.00033 0.00000 -0.04374 -0.04314 3.06546 D85 0.01062 -0.00098 0.00000 -0.02133 -0.02150 -0.01088 D86 -3.10395 -0.00075 0.00000 -0.05434 -0.05608 3.12316 Item Value Threshold Converged? Maximum Force 0.008295 0.000450 NO RMS Force 0.001538 0.000300 NO Maximum Displacement 0.329527 0.001800 NO RMS Displacement 0.085780 0.001200 NO Predicted change in Energy=-7.895438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590650 -0.030483 -1.114791 2 6 0 2.395947 -1.128590 -0.712600 3 6 0 2.741730 -1.333638 0.578001 4 6 0 2.365760 -0.370343 1.609244 5 6 0 1.958449 1.000626 1.057079 6 6 0 1.052916 0.880348 -0.163324 7 1 0 3.321057 -2.214006 0.901765 8 1 0 2.703737 -1.850123 -1.489026 9 1 0 1.289086 0.059376 -2.171979 10 1 0 1.513280 -0.811307 2.201837 11 1 0 3.217613 -0.225400 2.328187 12 1 0 1.445555 1.605062 1.849653 13 1 0 2.890543 1.557119 0.771215 14 1 0 0.853944 1.903130 -0.593035 15 6 0 -0.882301 -0.800588 -0.397319 16 6 0 -0.382539 0.355740 0.292888 17 6 0 -1.491043 1.377580 0.091276 18 8 0 -2.605684 0.776526 -0.482442 19 1 0 -0.333697 -1.680774 -0.712872 20 1 0 -0.241177 0.185943 1.398849 21 6 0 -2.245859 -0.613946 -0.793814 22 8 0 -3.140955 -1.285984 -1.291339 23 8 0 -1.555749 2.572207 0.352437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419895 0.000000 3 C 2.426673 1.351762 0.000000 4 C 2.852485 2.442705 1.460395 0.000000 5 C 2.432177 2.802986 2.508353 1.533084 0.000000 6 C 1.422695 2.478158 2.881560 2.535702 1.524414 7 H 3.439270 2.154096 1.102492 2.193674 3.494951 8 H 2.165665 1.103713 2.130915 3.450109 3.894211 9 H 1.103024 2.183161 3.407793 3.954938 3.429404 10 H 3.408180 3.061652 2.102085 1.127979 2.189006 11 H 3.813017 3.276778 2.125514 1.124074 2.168952 12 H 3.388803 3.865390 3.454436 2.192442 1.120971 13 H 2.786973 3.107952 2.901026 2.166287 1.122587 14 H 2.133969 3.403439 3.925778 3.507749 2.181129 15 C 2.687623 3.309667 3.790645 3.842044 3.664629 16 C 2.454426 3.306695 3.563193 3.132593 2.545602 17 C 3.596397 4.694230 5.050145 4.498265 3.601925 18 O 4.319763 5.357122 5.845696 5.514138 4.821997 19 H 2.566732 2.784936 3.353372 3.794275 3.946716 20 H 3.117823 3.625002 3.446832 2.673918 2.370415 21 C 3.893874 4.670955 5.222631 5.205868 4.869173 22 O 4.898524 5.569290 6.172736 6.290921 6.061977 23 O 4.338961 5.517800 5.811612 5.061265 3.913563 6 7 8 9 10 6 C 0.000000 7 H 3.981695 0.000000 8 H 3.455166 2.495872 0.000000 9 H 2.182766 4.329558 2.472621 0.000000 10 H 2.944081 2.631692 4.014822 4.465268 0.000000 11 H 3.480836 2.449475 4.180300 4.904265 1.806655 12 H 2.175190 4.359045 4.966699 4.311281 2.442838 13 H 2.169850 3.797863 4.093028 3.670189 3.090788 14 H 1.127087 5.027114 4.279188 2.466138 3.951481 15 C 2.573978 4.620993 3.892688 2.933237 3.534761 16 C 1.594953 4.548730 4.191199 2.992947 2.932612 17 C 2.604571 6.059099 5.523731 3.819568 4.274535 18 O 3.673959 6.781265 6.008532 4.305586 5.166472 19 H 2.963789 4.030957 3.139603 2.791154 3.558487 20 H 2.144122 4.323927 4.599772 3.886970 2.171961 21 C 3.675915 6.035373 5.148782 3.853380 4.810821 22 O 4.853243 6.886837 5.875181 4.712831 5.838621 23 O 3.151751 6.855132 6.410243 4.558517 4.928224 11 12 13 14 15 11 H 0.000000 12 H 2.592254 0.000000 13 H 2.389249 1.803695 0.000000 14 H 4.318694 2.530923 2.475608 0.000000 15 C 4.956664 4.031742 4.599847 3.219152 0.000000 16 C 4.176274 2.706704 3.519257 2.169831 1.436399 17 C 5.453876 3.430341 4.437661 2.498689 2.313808 18 O 6.543263 4.747386 5.691176 3.640122 2.337645 19 H 4.896730 4.530893 4.804392 3.777462 1.084097 20 H 3.605011 2.249931 3.475876 2.848794 2.147208 21 C 6.304553 5.053558 5.791844 3.998094 1.432248 22 O 7.393050 6.265784 6.979708 5.159195 2.477176 23 O 5.874963 3.490681 4.579879 2.673612 3.520144 16 17 18 19 20 16 C 0.000000 17 C 1.521047 0.000000 18 O 2.391772 1.390268 0.000000 19 H 2.271856 3.367437 3.354600 0.000000 20 H 1.127814 2.166082 3.078789 2.820028 0.000000 21 C 2.364989 2.306363 1.469639 2.191126 3.076742 22 O 3.579650 3.424676 2.279205 2.893298 4.220473 23 O 2.508524 1.224551 2.241396 4.551499 2.918448 21 22 23 21 C 0.000000 22 O 1.224893 0.000000 23 O 3.455678 4.483360 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312205 0.535757 -1.288036 2 6 0 -2.329720 1.333079 -0.700634 3 6 0 -2.975871 0.960576 0.426749 4 6 0 -2.706934 -0.336073 1.042481 5 6 0 -2.003154 -1.329845 0.111107 6 6 0 -0.876729 -0.674319 -0.679646 7 1 0 -3.727900 1.601403 0.915913 8 1 0 -2.555562 2.305142 -1.172089 9 1 0 -0.775988 0.912190 -2.175409 10 1 0 -2.074846 -0.160154 1.960007 11 1 0 -3.667788 -0.799706 1.396526 12 1 0 -1.598932 -2.196056 0.696650 13 1 0 -2.763693 -1.742903 -0.603851 14 1 0 -0.449073 -1.411591 -1.417117 15 6 0 0.811949 1.009618 0.288905 16 6 0 0.336824 -0.345865 0.301823 17 6 0 1.592505 -1.149234 -0.000581 18 8 0 2.712321 -0.325674 0.024014 19 1 0 0.230282 1.922162 0.224157 20 1 0 -0.066432 -0.665371 1.305449 21 6 0 2.241712 1.053181 0.216692 22 8 0 3.122964 1.901546 0.280224 23 8 0 1.762173 -2.339168 -0.234663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4596257 0.5758632 0.4653205 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.8092033986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.005707 0.005085 0.000120 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.177909420126E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012535121 -0.016626473 -0.009730564 2 6 -0.003387255 0.001637195 -0.020622826 3 6 0.005905903 -0.002636048 0.001641898 4 6 -0.005265895 0.017503601 0.013816057 5 6 0.003215236 -0.006330230 0.005090782 6 6 0.000261667 0.012709571 0.009219697 7 1 -0.000652855 -0.001074829 -0.001148710 8 1 0.000130046 0.000347149 -0.001143560 9 1 -0.000032872 -0.001204543 -0.000551015 10 1 0.000349677 -0.000029305 0.000778214 11 1 0.000310340 0.000075092 0.000882499 12 1 0.000120992 -0.001642728 0.000689641 13 1 -0.000935137 0.000558909 -0.001203607 14 1 0.000214503 0.000804196 -0.000456589 15 6 -0.010497027 -0.011633805 -0.006658058 16 6 0.000715438 -0.003051800 0.004620209 17 6 -0.016154883 -0.001465254 -0.005065247 18 8 0.010305805 -0.012255395 -0.000748782 19 1 0.002524101 -0.000470059 0.004383276 20 1 -0.000296671 -0.000348732 -0.000055470 21 6 -0.002077894 0.018111848 0.003933706 22 8 0.002504959 0.008277688 0.002591992 23 8 0.000206702 -0.001256049 -0.000263544 ------------------------------------------------------------------- Cartesian Forces: Max 0.020622826 RMS 0.006808374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020438131 RMS 0.003560843 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 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 --- -0.04293 -0.00454 0.00160 0.00619 0.00739 Eigenvalues --- 0.00905 0.01259 0.01380 0.01732 0.01762 Eigenvalues --- 0.02111 0.02348 0.02431 0.02737 0.02993 Eigenvalues --- 0.03118 0.03307 0.03491 0.03569 0.03820 Eigenvalues --- 0.04009 0.04322 0.04544 0.04802 0.05462 Eigenvalues --- 0.05735 0.06301 0.06446 0.07293 0.07960 Eigenvalues --- 0.08714 0.09093 0.09751 0.09902 0.09971 Eigenvalues --- 0.11317 0.13111 0.13725 0.16444 0.19338 Eigenvalues --- 0.20123 0.21959 0.24412 0.26478 0.30545 Eigenvalues --- 0.35163 0.36274 0.37576 0.39037 0.39340 Eigenvalues --- 0.39611 0.39665 0.39954 0.40436 0.40584 Eigenvalues --- 0.41731 0.43492 0.44470 0.47534 0.55280 Eigenvalues --- 0.58893 0.92265 0.93767 Eigenvectors required to have negative eigenvalues: R8 D71 D72 D34 D31 1 -0.46350 0.34133 0.33780 -0.29264 -0.28299 D28 R16 D54 D57 D60 1 -0.27992 -0.18638 0.15032 0.14863 0.13475 RFO step: Lambda0=1.641412086D-04 Lambda=-9.57709826D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.05846328 RMS(Int)= 0.00261738 Iteration 2 RMS(Cart)= 0.00238410 RMS(Int)= 0.00099198 Iteration 3 RMS(Cart)= 0.00000967 RMS(Int)= 0.00099185 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00099185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68321 -0.00930 0.00000 -0.04045 -0.03943 2.64378 R2 2.68850 0.02044 0.00000 0.06599 0.06566 2.75417 R3 2.08441 0.00044 0.00000 -0.00038 -0.00038 2.08404 R4 2.55446 0.01471 0.00000 0.03923 0.04048 2.59494 R5 2.08571 0.00061 0.00000 -0.00247 -0.00247 2.08325 R6 2.75975 0.01819 0.00000 0.05007 0.05052 2.81026 R7 2.08341 0.00018 0.00000 0.00051 0.00051 2.08392 R8 7.16328 0.00436 0.00000 -0.15358 -0.15432 7.00896 R9 2.89711 -0.00658 0.00000 -0.03107 -0.03078 2.86633 R10 2.13157 0.00016 0.00000 -0.00158 -0.00158 2.12999 R11 2.12419 0.00081 0.00000 0.00359 0.00359 2.12778 R12 2.88073 0.00390 0.00000 0.00869 0.00927 2.88999 R13 2.11833 -0.00045 0.00000 0.00452 0.00452 2.12285 R14 2.12138 -0.00019 0.00000 -0.00192 -0.00192 2.11946 R15 2.12989 0.00087 0.00000 -0.00079 -0.00079 2.12910 R16 3.01402 0.00762 0.00000 0.00780 0.00724 3.02127 R17 2.71440 0.00008 0.00000 0.03089 0.02994 2.74434 R18 2.04865 0.00038 0.00000 -0.00052 -0.00052 2.04813 R19 2.70656 -0.00088 0.00000 -0.00154 -0.00187 2.70468 R20 2.87436 0.00581 0.00000 0.02117 0.02135 2.89571 R21 2.13126 -0.00004 0.00000 0.00157 0.00157 2.13283 R22 2.62723 -0.01028 0.00000 -0.04505 -0.04470 2.58253 R23 2.31407 -0.00129 0.00000 0.00076 0.00076 2.31483 R24 2.77722 -0.01626 0.00000 -0.07249 -0.07244 2.70477 R25 2.31471 -0.00742 0.00000 -0.00422 -0.00422 2.31050 A1 2.11771 0.00034 0.00000 0.00209 0.00085 2.11856 A2 2.08237 -0.00134 0.00000 0.00715 0.00760 2.08997 A3 2.07773 0.00094 0.00000 -0.01154 -0.01107 2.06666 A4 2.13274 -0.00424 0.00000 -0.05329 -0.05279 2.07994 A5 2.05384 0.00115 0.00000 0.03027 0.03001 2.08386 A6 2.09571 0.00308 0.00000 0.02262 0.02236 2.11807 A7 2.10398 0.00362 0.00000 0.07638 0.07259 2.17657 A8 2.13640 -0.00365 0.00000 -0.06155 -0.06109 2.07531 A9 1.03382 0.00412 0.00000 0.05706 0.05585 1.08967 A10 2.04275 0.00003 0.00000 -0.01519 -0.01251 2.03024 A11 1.41294 -0.00062 0.00000 0.07084 0.06995 1.48290 A12 2.33259 -0.00111 0.00000 -0.07578 -0.07721 2.25538 A13 1.98661 -0.00275 0.00000 -0.02320 -0.02638 1.96023 A14 1.88355 0.00042 0.00000 0.01730 0.01949 1.90304 A15 1.91941 0.00151 0.00000 -0.01458 -0.01465 1.90475 A16 1.91561 0.00091 0.00000 0.00422 0.00507 1.92067 A17 1.89272 0.00079 0.00000 0.01966 0.02049 1.91321 A18 1.86203 -0.00076 0.00000 -0.00241 -0.00292 1.85910 A19 1.95584 0.00163 0.00000 0.02897 0.02795 1.98379 A20 1.92740 -0.00241 0.00000 -0.04560 -0.04345 1.88395 A21 1.89064 0.00141 0.00000 0.04435 0.04283 1.93347 A22 1.91430 0.00109 0.00000 -0.01531 -0.01626 1.89804 A23 1.90548 -0.00236 0.00000 -0.01245 -0.01248 1.89300 A24 1.86780 0.00059 0.00000 -0.00024 0.00006 1.86786 A25 1.94056 0.00185 0.00000 0.01762 0.01759 1.95815 A26 1.97438 -0.00121 0.00000 -0.03075 -0.02974 1.94463 A27 1.89746 0.00025 0.00000 0.01839 0.01745 1.91491 A28 1.91611 0.00013 0.00000 -0.00481 -0.00478 1.91133 A29 1.90877 -0.00227 0.00000 -0.02373 -0.02322 1.88555 A30 1.82208 0.00110 0.00000 0.02322 0.02285 1.84493 A31 1.22062 -0.00013 0.00000 0.00582 0.00485 1.22547 A32 1.02033 -0.00157 0.00000 -0.00047 -0.00002 1.02031 A33 3.11914 0.00350 0.00000 0.00304 0.00320 3.12234 A34 2.23623 -0.00166 0.00000 0.00727 0.00659 2.24282 A35 1.93838 -0.00257 0.00000 -0.00771 -0.00693 1.93144 A36 2.10250 0.00450 0.00000 0.00287 0.00257 2.10507 A37 2.02692 0.00092 0.00000 0.01462 0.01447 2.04140 A38 1.97906 0.00424 0.00000 0.02049 0.02138 2.00045 A39 1.78975 -0.00157 0.00000 -0.00538 -0.00582 1.78393 A40 1.79626 -0.00417 0.00000 -0.02695 -0.02745 1.76881 A41 1.97535 0.00058 0.00000 -0.01093 -0.01061 1.96475 A42 1.89913 0.00031 0.00000 0.00966 0.00937 1.90850 A43 1.92682 0.00002 0.00000 0.00431 0.00423 1.93105 A44 2.29913 -0.00016 0.00000 -0.01325 -0.01330 2.28583 A45 2.05715 0.00014 0.00000 0.00918 0.00913 2.06629 A46 1.87567 0.00314 0.00000 0.02401 0.02387 1.89955 A47 1.87312 0.00348 0.00000 0.00716 0.00641 1.87953 A48 2.39891 0.00416 0.00000 0.02302 0.02337 2.42228 A49 2.01112 -0.00764 0.00000 -0.03027 -0.02992 1.98120 D1 -0.05167 -0.00002 0.00000 -0.02456 -0.02546 -0.07713 D2 3.04447 -0.00019 0.00000 -0.03404 -0.03437 3.01010 D3 -3.08089 0.00046 0.00000 0.00012 -0.00011 -3.08100 D4 0.01525 0.00029 0.00000 -0.00935 -0.00902 0.00623 D5 0.52137 -0.00023 0.00000 0.03877 0.03908 0.56045 D6 2.68685 0.00046 0.00000 0.02283 0.02378 2.71064 D7 -1.58088 0.00127 0.00000 0.04531 0.04534 -1.53555 D8 -2.73230 -0.00086 0.00000 0.01532 0.01523 -2.71708 D9 -0.56682 -0.00017 0.00000 -0.00061 -0.00007 -0.56689 D10 1.44863 0.00064 0.00000 0.02187 0.02148 1.47011 D11 -0.07060 -0.00054 0.00000 -0.07355 -0.07460 -0.14520 D12 3.08284 0.00016 0.00000 -0.03540 -0.03486 3.04799 D13 0.90122 -0.00099 0.00000 0.01906 0.02138 0.92260 D14 3.11751 -0.00032 0.00000 -0.06399 -0.06565 3.05186 D15 -0.01224 0.00039 0.00000 -0.02584 -0.02590 -0.03814 D16 -2.19386 -0.00076 0.00000 0.02862 0.03033 -2.16353 D17 -0.29927 0.00127 0.00000 0.14643 0.14831 -0.15096 D18 1.83146 0.00092 0.00000 0.14906 0.15119 1.98264 D19 -2.42688 0.00105 0.00000 0.14809 0.15059 -2.27629 D20 2.83109 0.00057 0.00000 0.10992 0.10915 2.94024 D21 -1.32137 0.00022 0.00000 0.11255 0.11203 -1.20934 D22 0.70348 0.00035 0.00000 0.11157 0.11143 0.81491 D23 -1.10106 -0.00106 0.00000 0.05766 0.05594 -1.04512 D24 1.02966 -0.00141 0.00000 0.06028 0.05882 1.08848 D25 3.05451 -0.00127 0.00000 0.05931 0.05822 3.11273 D26 -1.88594 -0.00190 0.00000 0.01900 0.01696 -1.86898 D27 1.15936 -0.00159 0.00000 0.03895 0.03730 1.19665 D28 0.57438 -0.00163 0.00000 0.05102 0.04948 0.62385 D29 0.45153 0.00053 0.00000 0.01187 0.01290 0.46443 D30 -2.78636 0.00084 0.00000 0.03182 0.03324 -2.75312 D31 2.91185 0.00080 0.00000 0.04390 0.04542 2.95726 D32 2.52796 -0.00043 0.00000 0.03499 0.03400 2.56196 D33 -0.70993 -0.00012 0.00000 0.05494 0.05433 -0.65559 D34 -1.29491 -0.00016 0.00000 0.06701 0.06652 -1.22839 D35 0.75721 -0.00151 0.00000 -0.12961 -0.12705 0.63015 D36 2.89699 -0.00071 0.00000 -0.16180 -0.15996 2.73703 D37 -1.34597 -0.00053 0.00000 -0.16167 -0.16043 -1.50640 D38 -1.35572 -0.00083 0.00000 -0.13911 -0.13770 -1.49342 D39 0.78406 -0.00003 0.00000 -0.17130 -0.17060 0.61346 D40 2.82429 0.00015 0.00000 -0.17118 -0.17107 2.65321 D41 2.89952 -0.00086 0.00000 -0.14964 -0.14886 2.75066 D42 -1.24389 -0.00006 0.00000 -0.18183 -0.18176 -1.42565 D43 0.79633 0.00012 0.00000 -0.18170 -0.18223 0.61410 D44 -0.85387 -0.00112 0.00000 0.01990 0.02276 -0.83110 D45 -3.05205 -0.00098 0.00000 0.05049 0.05214 -2.99991 D46 1.24169 -0.00112 0.00000 0.03843 0.04019 1.28188 D47 -3.00106 0.00007 0.00000 0.06928 0.07101 -2.93005 D48 1.08394 0.00021 0.00000 0.09987 0.10039 1.18433 D49 -0.90550 0.00007 0.00000 0.08781 0.08844 -0.81707 D50 1.24068 0.00010 0.00000 0.08554 0.08694 1.32763 D51 -0.95750 0.00024 0.00000 0.11612 0.11632 -0.84118 D52 -2.94694 0.00010 0.00000 0.10407 0.10437 -2.84258 D53 -0.09345 0.00045 0.00000 0.04244 0.04202 -0.05143 D54 -2.16896 0.00198 0.00000 0.05129 0.05077 -2.11819 D55 2.06972 0.00056 0.00000 0.03338 0.03287 2.10259 D56 -2.21524 -0.00058 0.00000 0.02401 0.02415 -2.19109 D57 1.99244 0.00096 0.00000 0.03287 0.03290 2.02534 D58 -0.05207 -0.00047 0.00000 0.01495 0.01500 -0.03707 D59 2.01842 -0.00024 0.00000 0.02850 0.02889 2.04732 D60 -0.05708 0.00129 0.00000 0.03735 0.03764 -0.01944 D61 -2.10159 -0.00013 0.00000 0.01943 0.01974 -2.08185 D62 0.79675 -0.00065 0.00000 -0.01378 -0.01450 0.78225 D63 2.96950 0.00218 0.00000 0.00101 0.00074 2.97024 D64 -1.26703 0.00032 0.00000 -0.00891 -0.00907 -1.27610 D65 0.69240 -0.00007 0.00000 0.00728 0.00712 0.69951 D66 2.86514 0.00275 0.00000 0.02207 0.02236 2.88749 D67 -1.37139 0.00089 0.00000 0.01215 0.01255 -1.35884 D68 -2.32969 -0.00302 0.00000 -0.01647 -0.01722 -2.34691 D69 -0.15694 -0.00020 0.00000 -0.00169 -0.00198 -0.15893 D70 1.88971 -0.00206 0.00000 -0.01161 -0.01179 1.87792 D71 -2.34272 0.00014 0.00000 -0.00956 -0.00981 -2.35253 D72 0.80898 -0.00046 0.00000 0.00290 0.00270 0.81168 D73 0.11228 0.00126 0.00000 0.02350 0.02373 0.13600 D74 -3.01921 0.00066 0.00000 0.03597 0.03624 -2.98298 D75 -2.92029 -0.00100 0.00000 0.00141 0.00122 -2.91907 D76 0.23141 -0.00160 0.00000 0.01387 0.01373 0.24513 D77 2.35465 0.00078 0.00000 -0.00710 -0.00685 2.34780 D78 -0.80127 0.00029 0.00000 0.01486 0.01476 -0.78651 D79 0.15082 0.00002 0.00000 -0.01863 -0.01810 0.13272 D80 -3.00511 -0.00047 0.00000 0.00332 0.00351 -3.00159 D81 -1.94908 0.00141 0.00000 0.00374 0.00420 -1.94488 D82 1.17818 0.00093 0.00000 0.02570 0.02582 1.20400 D83 -0.08823 0.00039 0.00000 0.03015 0.03040 -0.05783 D84 3.06546 0.00080 0.00000 0.01182 0.01206 3.07752 D85 -0.01088 -0.00095 0.00000 -0.03344 -0.03388 -0.04476 D86 3.12316 -0.00044 0.00000 -0.04246 -0.04258 3.08058 Item Value Threshold Converged? Maximum Force 0.020438 0.000450 NO RMS Force 0.003561 0.000300 NO Maximum Displacement 0.264179 0.001800 NO RMS Displacement 0.058326 0.001200 NO Predicted change in Energy=-6.279080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640742 -0.017771 -1.150090 2 6 0 2.388185 -1.137960 -0.770904 3 6 0 2.669944 -1.335932 0.558400 4 6 0 2.391209 -0.352611 1.638646 5 6 0 1.948109 0.991662 1.093434 6 6 0 1.075961 0.888943 -0.158612 7 1 0 3.181259 -2.264501 0.862379 8 1 0 2.693948 -1.869135 -1.537191 9 1 0 1.359983 0.120308 -2.207602 10 1 0 1.599472 -0.772210 2.322415 11 1 0 3.317485 -0.219866 2.264908 12 1 0 1.364939 1.516107 1.897683 13 1 0 2.834492 1.636862 0.856872 14 1 0 0.911517 1.917487 -0.588078 15 6 0 -0.878884 -0.813451 -0.384677 16 6 0 -0.369201 0.369467 0.286100 17 6 0 -1.507732 1.366466 0.045636 18 8 0 -2.582345 0.742537 -0.523183 19 1 0 -0.342639 -1.711019 -0.670127 20 1 0 -0.236038 0.214514 1.396100 21 6 0 -2.243901 -0.625745 -0.771963 22 8 0 -3.171557 -1.283946 -1.220438 23 8 0 -1.583683 2.568267 0.270183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399027 0.000000 3 C 2.390763 1.373183 0.000000 4 C 2.907296 2.534308 1.487126 0.000000 5 C 2.479281 2.864387 2.494996 1.516795 0.000000 6 C 1.457442 2.491018 2.829304 2.549799 1.529318 7 H 3.386890 2.136744 1.102763 2.209546 3.489505 8 H 2.164864 1.102408 2.162494 3.532341 3.957351 9 H 1.102824 2.168994 3.389306 4.010075 3.464388 10 H 3.553755 3.213170 2.139028 1.127143 2.177886 11 H 3.809793 3.304944 2.139412 1.125971 2.171484 12 H 3.423123 3.900316 3.410403 2.147659 1.123364 13 H 2.861947 3.247843 2.992268 2.183043 1.121570 14 H 2.143093 3.398489 3.871848 3.507297 2.181549 15 C 2.750906 3.305785 3.708984 3.872948 3.665397 16 C 2.500494 3.315535 3.495560 3.157633 2.531569 17 C 3.641258 4.702877 5.001885 4.549137 3.630591 18 O 4.336536 5.320131 5.751208 5.532549 4.816693 19 H 2.651652 2.792123 3.275000 3.827484 3.957545 20 H 3.171647 3.662190 3.398581 2.698683 2.337961 21 C 3.950072 4.660320 5.140049 5.231624 4.865045 22 O 4.976583 5.579796 6.106562 6.323458 6.061631 23 O 4.370548 5.531339 5.780933 5.118984 3.954362 6 7 8 9 10 6 C 0.000000 7 H 3.926692 0.000000 8 H 3.482148 2.480266 0.000000 9 H 2.206768 4.292917 2.487327 0.000000 10 H 3.031335 2.619292 4.159048 4.623310 0.000000 11 H 3.482433 2.483179 4.191043 4.893963 1.805536 12 H 2.169146 4.320171 5.002448 4.336086 2.339188 13 H 2.164029 3.916748 4.247741 3.723588 3.078428 14 H 1.126670 4.974392 4.291431 2.460453 4.022278 15 C 2.602051 4.488369 3.899729 3.034384 3.670463 16 C 1.598787 4.458212 4.209348 3.044784 3.053798 17 C 2.635377 5.986453 5.534308 3.854060 4.405947 18 O 3.679341 6.646893 5.973969 4.332019 5.280102 19 H 3.005641 3.882367 3.161908 2.935389 3.688965 20 H 2.143204 4.255384 4.640108 3.942439 2.280522 21 C 3.700266 5.898216 5.149169 3.950397 4.936410 22 O 4.887774 6.757062 5.903128 4.845749 5.964595 23 O 3.174540 6.812563 6.423026 4.560383 5.050042 11 12 13 14 15 11 H 0.000000 12 H 2.638350 0.000000 13 H 2.379766 1.804842 0.000000 14 H 4.300754 2.558458 2.421665 0.000000 15 C 4.998216 3.958630 4.618943 3.271839 0.000000 16 C 4.225476 2.630442 3.492237 2.191071 1.452244 17 C 5.542953 3.421215 4.425621 2.560856 2.309254 18 O 6.596034 4.694684 5.660962 3.686705 2.311289 19 H 4.922853 4.463610 4.861501 3.840012 1.083822 20 H 3.683889 2.123408 3.426659 2.855514 2.154328 21 C 6.349515 4.973759 5.793321 4.056909 1.431257 22 O 7.442282 6.175984 6.994209 5.226906 2.485198 23 O 5.981142 3.528480 4.553239 2.717748 3.515907 16 17 18 19 20 16 C 0.000000 17 C 1.532345 0.000000 18 O 2.385818 1.366615 0.000000 19 H 2.289868 3.367591 3.325329 0.000000 20 H 1.128646 2.183563 3.076948 2.826364 0.000000 21 C 2.371591 2.275812 1.431304 2.191572 3.072140 22 O 3.585614 3.375788 2.222604 2.913419 4.208197 23 O 2.511960 1.224956 2.227116 4.553753 2.936663 21 22 23 21 C 0.000000 22 O 1.222662 0.000000 23 O 3.423985 4.425250 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.355011 0.519473 -1.336581 2 6 0 -2.310416 1.359519 -0.754515 3 6 0 -2.901283 0.983760 0.426718 4 6 0 -2.737828 -0.347312 1.069426 5 6 0 -2.010075 -1.333040 0.175345 6 6 0 -0.905872 -0.696009 -0.669487 7 1 0 -3.586357 1.687879 0.927694 8 1 0 -2.535267 2.330868 -1.224861 9 1 0 -0.832846 0.837926 -2.254270 10 1 0 -2.179102 -0.220738 2.040124 11 1 0 -3.752805 -0.755975 1.335186 12 1 0 -1.553139 -2.122699 0.830779 13 1 0 -2.728370 -1.852177 -0.512018 14 1 0 -0.515053 -1.450824 -1.409013 15 6 0 0.805228 1.011123 0.294102 16 6 0 0.323468 -0.358884 0.295493 17 6 0 1.609843 -1.131097 -0.015968 18 8 0 2.689863 -0.293853 -0.001276 19 1 0 0.229737 1.928711 0.255234 20 1 0 -0.069858 -0.678770 1.303862 21 6 0 2.234516 1.043824 0.226562 22 8 0 3.141495 1.857998 0.323586 23 8 0 1.794596 -2.315688 -0.267221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4529047 0.5731132 0.4668233 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4283626765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001088 -0.000639 0.000859 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.179803550335E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009508079 0.010694890 0.003557114 2 6 0.001946200 0.001755350 0.014781913 3 6 0.006453905 -0.000593162 -0.000003800 4 6 0.001398077 -0.004835236 -0.013655927 5 6 -0.003570748 0.003286138 0.000367563 6 6 0.003188303 -0.005911935 -0.004537648 7 1 -0.000545683 -0.000847013 0.002044619 8 1 0.000429536 -0.000038954 0.000955644 9 1 -0.000143948 0.000575259 0.000038100 10 1 0.000803648 -0.001486848 -0.001247571 11 1 -0.000524098 -0.000403808 -0.000693966 12 1 0.000755972 0.002676669 -0.000225994 13 1 0.000873499 -0.001743430 -0.000343771 14 1 -0.001091280 -0.000398819 0.000655325 15 6 -0.000465614 -0.008010015 -0.000320838 16 6 -0.000476243 -0.009761419 -0.005874208 17 6 0.012632910 0.009624295 0.004822009 18 8 -0.015985561 0.005746324 -0.002872072 19 1 0.003128654 0.000929905 0.004675511 20 1 -0.002534031 -0.000574484 -0.001108138 21 6 0.005670607 0.002388439 0.001239789 22 8 -0.002355454 -0.003545005 -0.003108265 23 8 -0.000080572 0.000472859 0.000854611 ------------------------------------------------------------------- Cartesian Forces: Max 0.015985561 RMS 0.004944467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012043080 RMS 0.002676263 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 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 --- -0.04300 -0.00918 0.00240 0.00618 0.00758 Eigenvalues --- 0.00908 0.01287 0.01384 0.01755 0.01848 Eigenvalues --- 0.02122 0.02367 0.02464 0.02758 0.02989 Eigenvalues --- 0.03124 0.03372 0.03511 0.03596 0.03862 Eigenvalues --- 0.04032 0.04338 0.04632 0.04865 0.05583 Eigenvalues --- 0.05762 0.06351 0.06454 0.07354 0.08185 Eigenvalues --- 0.08986 0.09295 0.09866 0.09982 0.10081 Eigenvalues --- 0.11639 0.13300 0.13906 0.16746 0.19463 Eigenvalues --- 0.20368 0.22883 0.24620 0.26574 0.30717 Eigenvalues --- 0.35197 0.37447 0.37584 0.39163 0.39379 Eigenvalues --- 0.39613 0.39666 0.40041 0.40449 0.40636 Eigenvalues --- 0.41904 0.43548 0.44700 0.47810 0.55397 Eigenvalues --- 0.59399 0.92276 0.93876 Eigenvectors required to have negative eigenvalues: R8 D71 D72 D34 D31 1 -0.45479 0.34484 0.33820 -0.29878 -0.28793 D28 R16 D57 D54 D60 1 -0.28403 -0.18737 0.14692 0.14581 0.13195 RFO step: Lambda0=1.634445217D-04 Lambda=-9.81552181D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.05891671 RMS(Int)= 0.00404416 Iteration 2 RMS(Cart)= 0.00271609 RMS(Int)= 0.00113244 Iteration 3 RMS(Cart)= 0.00001541 RMS(Int)= 0.00113235 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64378 0.00800 0.00000 0.02300 0.02417 2.66794 R2 2.75417 -0.01179 0.00000 -0.05333 -0.05281 2.70135 R3 2.08404 0.00007 0.00000 0.00041 0.00041 2.08444 R4 2.59494 -0.00865 0.00000 -0.03889 -0.03810 2.55684 R5 2.08325 -0.00052 0.00000 0.00112 0.00112 2.08437 R6 2.81026 -0.01204 0.00000 -0.02546 -0.02642 2.78384 R7 2.08392 0.00102 0.00000 0.00250 0.00250 2.08642 R8 7.00896 0.00194 0.00000 -0.14593 -0.14726 6.86171 R9 2.86633 0.00256 0.00000 0.01659 0.01625 2.88258 R10 2.12999 -0.00077 0.00000 -0.00064 -0.00064 2.12935 R11 2.12778 -0.00086 0.00000 0.00337 0.00337 2.13115 R12 2.88999 -0.00174 0.00000 0.00012 0.00055 2.89054 R13 2.12285 0.00070 0.00000 0.00175 0.00175 2.12460 R14 2.11946 -0.00024 0.00000 -0.00241 -0.00241 2.11705 R15 2.12910 -0.00045 0.00000 0.00091 0.00091 2.13001 R16 3.02127 -0.00202 0.00000 -0.02841 -0.02767 2.99360 R17 2.74434 -0.00480 0.00000 -0.01850 -0.01778 2.72657 R18 2.04813 -0.00045 0.00000 -0.00575 -0.00575 2.04238 R19 2.70468 0.00326 0.00000 0.00314 0.00289 2.70757 R20 2.89571 0.00203 0.00000 0.00541 0.00563 2.90134 R21 2.13283 -0.00131 0.00000 0.00196 0.00196 2.13479 R22 2.58253 0.01200 0.00000 0.02891 0.02921 2.61174 R23 2.31483 0.00063 0.00000 -0.00270 -0.00270 2.31213 R24 2.70477 0.01107 0.00000 0.03555 0.03558 2.74035 R25 2.31050 0.00484 0.00000 0.00427 0.00427 2.31477 A1 2.11856 -0.00146 0.00000 -0.00840 -0.00899 2.10957 A2 2.08997 0.00138 0.00000 -0.00323 -0.00291 2.08706 A3 2.06666 0.00013 0.00000 0.01198 0.01230 2.07896 A4 2.07994 0.00454 0.00000 0.04515 0.04472 2.12466 A5 2.08386 -0.00137 0.00000 -0.02055 -0.02037 2.06348 A6 2.11807 -0.00317 0.00000 -0.02399 -0.02382 2.09425 A7 2.17657 -0.00508 0.00000 -0.06413 -0.06569 2.11088 A8 2.07531 0.00365 0.00000 0.05179 0.05275 2.12806 A9 1.08967 -0.00323 0.00000 -0.00631 -0.00441 1.08526 A10 2.03024 0.00146 0.00000 0.01181 0.01242 2.04266 A11 1.48290 -0.00095 0.00000 0.01976 0.01903 1.50193 A12 2.25538 0.00107 0.00000 -0.04962 -0.04795 2.20743 A13 1.96023 0.00460 0.00000 0.06875 0.06789 2.02812 A14 1.90304 -0.00205 0.00000 -0.00942 -0.01126 1.89178 A15 1.90475 -0.00223 0.00000 -0.03829 -0.03687 1.86788 A16 1.92067 -0.00066 0.00000 0.00394 0.00285 1.92353 A17 1.91321 -0.00074 0.00000 -0.02610 -0.02449 1.88872 A18 1.85910 0.00087 0.00000 -0.00299 -0.00352 1.85558 A19 1.98379 -0.00138 0.00000 -0.01248 -0.01459 1.96920 A20 1.88395 0.00205 0.00000 0.03302 0.03225 1.91620 A21 1.93347 -0.00114 0.00000 -0.02602 -0.02388 1.90960 A22 1.89804 -0.00041 0.00000 -0.01566 -0.01406 1.88398 A23 1.89300 0.00137 0.00000 0.01868 0.01819 1.91119 A24 1.86786 -0.00046 0.00000 0.00324 0.00315 1.87100 A25 1.95815 -0.00138 0.00000 0.00645 0.00531 1.96346 A26 1.94463 0.00127 0.00000 0.01459 0.01464 1.95928 A27 1.91491 -0.00067 0.00000 -0.01078 -0.01011 1.90481 A28 1.91133 -0.00033 0.00000 -0.00358 -0.00341 1.90792 A29 1.88555 0.00228 0.00000 -0.00471 -0.00521 1.88035 A30 1.84493 -0.00111 0.00000 -0.00319 -0.00248 1.84245 A31 1.22547 0.00089 0.00000 0.03808 0.03746 1.26293 A32 1.02031 -0.00378 0.00000 -0.11430 -0.11321 0.90710 A33 3.12234 -0.00036 0.00000 -0.02986 -0.02956 3.09278 A34 2.24282 -0.00281 0.00000 -0.07158 -0.07291 2.16990 A35 1.93144 -0.00060 0.00000 -0.01440 -0.01410 1.91734 A36 2.10507 0.00348 0.00000 0.08970 0.08981 2.19488 A37 2.04140 -0.00013 0.00000 0.02678 0.02641 2.06781 A38 2.00045 -0.00422 0.00000 -0.02987 -0.02895 1.97149 A39 1.78393 0.00202 0.00000 0.00743 0.00626 1.79018 A40 1.76881 0.00511 0.00000 0.02496 0.02447 1.79328 A41 1.96475 -0.00178 0.00000 -0.02317 -0.02240 1.94234 A42 1.90850 -0.00152 0.00000 -0.01090 -0.01050 1.89800 A43 1.93105 -0.00109 0.00000 -0.00556 -0.00543 1.92562 A44 2.28583 0.00027 0.00000 0.00356 0.00310 2.28893 A45 2.06629 0.00082 0.00000 0.00226 0.00181 2.06809 A46 1.89955 -0.00594 0.00000 -0.02416 -0.02382 1.87572 A47 1.87953 0.00237 0.00000 0.01967 0.01928 1.89881 A48 2.42228 -0.00297 0.00000 -0.00892 -0.00891 2.41337 A49 1.98120 0.00061 0.00000 -0.01024 -0.01023 1.97098 D1 -0.07713 0.00005 0.00000 -0.02752 -0.02691 -0.10404 D2 3.01010 -0.00003 0.00000 -0.01584 -0.01542 2.99469 D3 -3.08100 -0.00033 0.00000 -0.03148 -0.03137 -3.11237 D4 0.00623 -0.00041 0.00000 -0.01980 -0.01988 -0.01365 D5 0.56045 0.00006 0.00000 0.03239 0.03168 0.59213 D6 2.71064 -0.00045 0.00000 0.04332 0.04230 2.75294 D7 -1.53555 -0.00147 0.00000 0.04146 0.04165 -1.49390 D8 -2.71708 0.00053 0.00000 0.03516 0.03496 -2.68211 D9 -0.56689 0.00002 0.00000 0.04609 0.04558 -0.52131 D10 1.47011 -0.00100 0.00000 0.04423 0.04493 1.51504 D11 -0.14520 -0.00006 0.00000 -0.04363 -0.04227 -0.18747 D12 3.04799 -0.00085 0.00000 -0.03137 -0.03152 3.01647 D13 0.92260 -0.00006 0.00000 0.04305 0.04148 0.96408 D14 3.05186 -0.00005 0.00000 -0.05572 -0.05413 2.99773 D15 -0.03814 -0.00083 0.00000 -0.04346 -0.04337 -0.08151 D16 -2.16353 -0.00004 0.00000 0.03096 0.02962 -2.13391 D17 -0.15096 -0.00058 0.00000 0.10080 0.10017 -0.05079 D18 1.98264 0.00021 0.00000 0.14502 0.14311 2.12575 D19 -2.27629 -0.00112 0.00000 0.11506 0.11367 -2.16262 D20 2.94024 0.00025 0.00000 0.08997 0.09116 3.03140 D21 -1.20934 0.00104 0.00000 0.13419 0.13410 -1.07524 D22 0.81491 -0.00030 0.00000 0.10423 0.10466 0.91958 D23 -1.04512 0.00141 0.00000 0.04768 0.05061 -0.99451 D24 1.08848 0.00220 0.00000 0.09190 0.09355 1.18203 D25 3.11273 0.00087 0.00000 0.06195 0.06412 -3.10634 D26 -1.86898 0.00159 0.00000 0.08899 0.08780 -1.78118 D27 1.19665 0.00247 0.00000 0.14419 0.14743 1.34408 D28 0.62385 0.00185 0.00000 0.08577 0.08538 0.70923 D29 0.46443 -0.00219 0.00000 -0.00559 -0.00711 0.45732 D30 -2.75312 -0.00130 0.00000 0.04960 0.05252 -2.70061 D31 2.95726 -0.00193 0.00000 -0.00881 -0.00953 2.94773 D32 2.56196 -0.00067 0.00000 0.00942 0.00790 2.56986 D33 -0.65559 0.00022 0.00000 0.06461 0.06753 -0.58807 D34 -1.22839 -0.00041 0.00000 0.00620 0.00548 -1.22291 D35 0.63015 0.00074 0.00000 -0.10139 -0.10270 0.52745 D36 2.73703 0.00079 0.00000 -0.10595 -0.10742 2.62961 D37 -1.50640 0.00082 0.00000 -0.09704 -0.09836 -1.60476 D38 -1.49342 0.00069 0.00000 -0.13902 -0.13934 -1.63276 D39 0.61346 0.00074 0.00000 -0.14358 -0.14406 0.46940 D40 2.65321 0.00076 0.00000 -0.13466 -0.13500 2.51822 D41 2.75066 0.00047 0.00000 -0.12231 -0.12253 2.62812 D42 -1.42565 0.00052 0.00000 -0.12687 -0.12725 -1.55290 D43 0.61410 0.00054 0.00000 -0.11796 -0.11819 0.49591 D44 -0.83110 0.00086 0.00000 0.05448 0.05254 -0.77856 D45 -2.99991 0.00044 0.00000 0.03372 0.03229 -2.96762 D46 1.28188 0.00070 0.00000 0.04189 0.03975 1.32163 D47 -2.93005 -0.00057 0.00000 0.03169 0.03098 -2.89907 D48 1.18433 -0.00098 0.00000 0.01093 0.01073 1.19506 D49 -0.81707 -0.00073 0.00000 0.01911 0.01819 -0.79887 D50 1.32763 -0.00054 0.00000 0.02616 0.02512 1.35275 D51 -0.84118 -0.00096 0.00000 0.00540 0.00488 -0.83630 D52 -2.84258 -0.00070 0.00000 0.01358 0.01234 -2.83024 D53 -0.05143 0.00036 0.00000 0.05923 0.05769 0.00626 D54 -2.11819 -0.00308 0.00000 0.02826 0.02728 -2.09091 D55 2.10259 -0.00046 0.00000 0.05133 0.04981 2.15240 D56 -2.19109 0.00101 0.00000 0.06094 0.06058 -2.13051 D57 2.02534 -0.00242 0.00000 0.02997 0.03017 2.05551 D58 -0.03707 0.00020 0.00000 0.05303 0.05270 0.01563 D59 2.04732 0.00086 0.00000 0.06898 0.06825 2.11557 D60 -0.01944 -0.00257 0.00000 0.03801 0.03784 0.01840 D61 -2.08185 0.00005 0.00000 0.06108 0.06037 -2.02148 D62 0.78225 0.00032 0.00000 -0.01340 -0.01474 0.76752 D63 2.97024 -0.00123 0.00000 -0.01613 -0.01605 2.95419 D64 -1.27610 -0.00088 0.00000 -0.02476 -0.02450 -1.30060 D65 0.69951 0.00166 0.00000 0.05728 0.05242 0.75193 D66 2.88749 0.00011 0.00000 0.05455 0.05111 2.93861 D67 -1.35884 0.00046 0.00000 0.04592 0.04266 -1.31618 D68 -2.34691 0.00055 0.00000 0.00586 0.00428 -2.34263 D69 -0.15893 -0.00101 0.00000 0.00313 0.00297 -0.15596 D70 1.87792 -0.00066 0.00000 -0.00550 -0.00548 1.87244 D71 -2.35253 0.00038 0.00000 -0.00113 -0.00235 -2.35488 D72 0.81168 -0.00050 0.00000 -0.03399 -0.03452 0.77716 D73 0.13600 0.00057 0.00000 -0.01070 -0.01058 0.12542 D74 -2.98298 -0.00031 0.00000 -0.04356 -0.04275 -3.02573 D75 -2.91907 -0.00007 0.00000 -0.04788 -0.04924 -2.96831 D76 0.24513 -0.00095 0.00000 -0.08074 -0.08141 0.16373 D77 2.34780 0.00197 0.00000 0.04018 0.03952 2.38732 D78 -0.78651 0.00054 0.00000 -0.00437 -0.00466 -0.79117 D79 0.13272 0.00094 0.00000 0.00641 0.00645 0.13917 D80 -3.00159 -0.00048 0.00000 -0.03814 -0.03774 -3.03933 D81 -1.94488 0.00100 0.00000 0.02468 0.02411 -1.92077 D82 1.20400 -0.00043 0.00000 -0.01987 -0.02008 1.18392 D83 -0.05783 -0.00020 0.00000 -0.01082 -0.01055 -0.06838 D84 3.07752 0.00102 0.00000 0.02744 0.02732 3.10483 D85 -0.04476 -0.00003 0.00000 0.01330 0.01312 -0.03164 D86 3.08058 0.00055 0.00000 0.03681 0.03628 3.11686 Item Value Threshold Converged? Maximum Force 0.012043 0.000450 NO RMS Force 0.002676 0.000300 NO Maximum Displacement 0.297144 0.001800 NO RMS Displacement 0.058585 0.001200 NO Predicted change in Energy=-5.604309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.626106 0.033516 -1.133688 2 6 0 2.337474 -1.124026 -0.749924 3 6 0 2.620893 -1.388038 0.546470 4 6 0 2.407783 -0.371085 1.590759 5 6 0 1.922749 0.993848 1.112714 6 6 0 1.067081 0.909868 -0.152388 7 1 0 3.072847 -2.344600 0.862274 8 1 0 2.627898 -1.842181 -1.535110 9 1 0 1.390241 0.199713 -2.198321 10 1 0 1.695390 -0.791239 2.356042 11 1 0 3.393662 -0.229453 2.119736 12 1 0 1.305967 1.481530 1.916313 13 1 0 2.805369 1.657472 0.923913 14 1 0 0.895048 1.948221 -0.555749 15 6 0 -0.853988 -0.834122 -0.349614 16 6 0 -0.363548 0.374457 0.267302 17 6 0 -1.487207 1.380848 -0.018672 18 8 0 -2.578830 0.737668 -0.570762 19 1 0 -0.257448 -1.720445 -0.512885 20 1 0 -0.261835 0.251932 1.385704 21 6 0 -2.214337 -0.652916 -0.761310 22 8 0 -3.126893 -1.326341 -1.224099 23 8 0 -1.563157 2.583847 0.191186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411816 0.000000 3 C 2.415232 1.353021 0.000000 4 C 2.863099 2.459809 1.473144 0.000000 5 C 2.461007 2.850755 2.545863 1.525394 0.000000 6 C 1.429493 2.471371 2.860613 2.544972 1.529608 7 H 3.425253 2.151686 1.104085 2.206300 3.539869 8 H 2.164016 1.103000 2.130556 3.461739 3.943509 9 H 1.103040 2.178850 3.401372 3.964635 3.446326 10 H 3.586535 3.189050 2.118319 1.126805 2.187257 11 H 3.711896 3.186023 2.101109 1.127756 2.161977 12 H 3.391422 3.868042 3.440919 2.179946 1.124289 13 H 2.874302 3.279846 3.074350 2.172050 1.120294 14 H 2.129449 3.399558 3.914595 3.503576 2.179625 15 C 2.741977 3.229508 3.631059 3.823428 3.631824 16 C 2.457181 3.252033 3.477242 3.160324 2.515060 17 C 3.570894 4.630044 4.986241 4.564043 3.613531 18 O 4.300489 5.260043 5.727474 5.546875 4.812893 19 H 2.647556 2.673112 3.085057 3.653704 3.842294 20 H 3.155846 3.634635 3.421102 2.749010 2.323224 21 C 3.919038 4.576140 5.062622 5.193809 4.831074 22 O 4.944531 5.488632 6.014629 6.282402 6.028504 23 O 4.293120 5.463418 5.779998 5.143811 3.940667 6 7 8 9 10 6 C 0.000000 7 H 3.955274 0.000000 8 H 3.452802 2.489549 0.000000 9 H 2.189656 4.321103 2.478098 0.000000 10 H 3.095280 2.557666 4.137042 4.670901 0.000000 11 H 3.445806 2.481528 4.067578 4.779487 1.804320 12 H 2.159488 4.344206 4.970601 4.310496 2.347443 13 H 2.176919 4.011474 4.280871 3.725049 3.046183 14 H 1.127152 5.018157 4.281245 2.449600 4.077219 15 C 2.602097 4.378384 3.813805 3.085952 3.717761 16 C 1.584142 4.422225 4.136535 3.030777 3.156091 17 C 2.600787 5.953916 5.442571 3.798112 4.526163 18 O 3.673876 6.595106 5.890297 4.323410 5.401176 19 H 2.966966 3.656706 3.063492 3.040161 3.592735 20 H 2.136498 4.258645 4.611618 3.946811 2.420845 21 C 3.685212 5.783781 5.045825 3.973029 5.002298 22 O 4.872229 6.620164 5.786228 4.866462 6.029773 23 O 3.136623 6.799447 6.335200 4.485131 5.166811 11 12 13 14 15 11 H 0.000000 12 H 2.706901 0.000000 13 H 2.310101 1.806659 0.000000 14 H 4.259525 2.549068 2.433775 0.000000 15 C 4.950338 3.893852 4.606605 3.292879 0.000000 16 C 4.232357 2.594636 3.481279 2.176743 1.442837 17 C 5.566753 3.399431 4.403544 2.507090 2.327355 18 O 6.621538 4.672315 5.663011 3.678790 2.344037 19 H 4.741767 4.312531 4.780749 3.845672 1.080780 20 H 3.759414 2.061907 3.405368 2.825776 2.131077 21 C 6.318971 4.911015 5.777137 4.059118 1.432787 22 O 7.409590 6.115274 6.979171 5.229288 2.484572 23 O 6.016977 3.524634 4.525381 2.646640 3.532407 16 17 18 19 20 16 C 0.000000 17 C 1.535322 0.000000 18 O 2.396194 1.382073 0.000000 19 H 2.237982 3.372621 3.381491 0.000000 20 H 1.129682 2.179050 3.071183 2.737687 0.000000 21 C 2.353498 2.283949 1.450133 2.242933 3.039849 22 O 3.571143 3.386811 2.233238 2.982425 4.184564 23 O 2.515206 1.223526 2.240655 4.552749 2.925430 21 22 23 21 C 0.000000 22 O 1.224922 0.000000 23 O 3.436265 4.442732 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324703 0.405909 -1.358478 2 6 0 -2.254978 1.305137 -0.793498 3 6 0 -2.860074 1.052835 0.390084 4 6 0 -2.755374 -0.271221 1.027315 5 6 0 -1.993683 -1.336693 0.245379 6 6 0 -0.891166 -0.749962 -0.637743 7 1 0 -3.497502 1.802071 0.891419 8 1 0 -2.452919 2.252214 -1.323096 9 1 0 -0.831636 0.660128 -2.311869 10 1 0 -2.300257 -0.138788 2.049577 11 1 0 -3.807491 -0.641303 1.194420 12 1 0 -1.516524 -2.063600 0.958087 13 1 0 -2.711603 -1.917472 -0.388929 14 1 0 -0.492532 -1.553825 -1.319921 15 6 0 0.769749 1.019246 0.301500 16 6 0 0.319724 -0.351614 0.302774 17 6 0 1.604678 -1.130292 -0.013081 18 8 0 2.696084 -0.282530 0.002966 19 1 0 0.111858 1.876683 0.309656 20 1 0 -0.050373 -0.660843 1.324335 21 6 0 2.199835 1.061902 0.224610 22 8 0 3.094109 1.896833 0.284577 23 8 0 1.792924 -2.320147 -0.227150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4473945 0.5829190 0.4721632 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.3018986837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.017112 0.002408 -0.000775 Ang= 1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.177652306240E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008857613 -0.008816272 -0.007288481 2 6 -0.001500164 0.000584725 -0.017756894 3 6 0.004801033 0.004583925 0.008687209 4 6 0.001087240 0.003998044 0.008768257 5 6 -0.000395281 -0.006106659 -0.001112004 6 6 0.002995766 0.009201991 0.006772351 7 1 -0.000963542 0.000778188 -0.000264375 8 1 -0.000958581 -0.000548447 -0.001556510 9 1 0.000020568 -0.000722176 -0.000194094 10 1 -0.000712919 0.000447200 -0.000435341 11 1 -0.000269706 0.000424258 0.001839966 12 1 0.003132675 0.000052052 0.001141191 13 1 -0.000000807 -0.000043750 -0.001726996 14 1 -0.000722270 0.000850179 0.000165996 15 6 -0.007382743 -0.001732887 0.001329004 16 6 -0.009391907 0.001445564 0.002533309 17 6 -0.003099810 -0.003601367 0.001738420 18 8 0.007697068 -0.003576293 0.002219683 19 1 -0.002847438 -0.003554757 0.000189102 20 1 -0.001470382 -0.000114257 0.000410727 21 6 -0.000576503 0.005515051 -0.005239982 22 8 0.001563658 0.000027893 0.000746511 23 8 0.000136434 0.000907795 -0.000967051 ------------------------------------------------------------------- Cartesian Forces: Max 0.017756894 RMS 0.004322780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014249596 RMS 0.002312059 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 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 --- -0.04266 -0.00728 0.00300 0.00626 0.00757 Eigenvalues --- 0.00906 0.01353 0.01413 0.01829 0.01935 Eigenvalues --- 0.02301 0.02398 0.02556 0.02785 0.03001 Eigenvalues --- 0.03141 0.03432 0.03584 0.03627 0.03917 Eigenvalues --- 0.04071 0.04372 0.04736 0.04955 0.05640 Eigenvalues --- 0.05801 0.06344 0.06470 0.07461 0.08223 Eigenvalues --- 0.09137 0.09430 0.09906 0.09983 0.10634 Eigenvalues --- 0.11818 0.13438 0.14001 0.16938 0.19732 Eigenvalues --- 0.20482 0.23421 0.24849 0.26637 0.30805 Eigenvalues --- 0.35271 0.37589 0.37931 0.39361 0.39496 Eigenvalues --- 0.39617 0.39669 0.40100 0.40467 0.40748 Eigenvalues --- 0.42078 0.43603 0.44857 0.48595 0.55714 Eigenvalues --- 0.59533 0.92285 0.93905 Eigenvectors required to have negative eigenvalues: R8 D71 D72 D34 D28 1 0.44244 -0.34136 -0.33677 0.30173 0.29228 D31 R16 D57 D54 A33 1 0.28829 0.18342 -0.14418 -0.14405 0.13448 RFO step: Lambda0=1.045722506D-04 Lambda=-7.51210206D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.05792489 RMS(Int)= 0.00487949 Iteration 2 RMS(Cart)= 0.00274737 RMS(Int)= 0.00111393 Iteration 3 RMS(Cart)= 0.00002181 RMS(Int)= 0.00111332 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00111332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66794 -0.00617 0.00000 -0.01247 -0.01249 2.65546 R2 2.70135 0.01277 0.00000 0.04859 0.04816 2.74951 R3 2.08444 0.00007 0.00000 -0.00202 -0.00202 2.08242 R4 2.55684 0.01425 0.00000 0.03816 0.03854 2.59538 R5 2.08437 0.00121 0.00000 0.00021 0.00021 2.08458 R6 2.78384 0.00524 0.00000 -0.03188 -0.03109 2.75275 R7 2.08642 -0.00114 0.00000 -0.00193 -0.00193 2.08449 R8 6.86171 0.00575 0.00000 -0.16317 -0.16356 6.69814 R9 2.88258 -0.00324 0.00000 -0.00882 -0.00750 2.87507 R10 2.12935 -0.00001 0.00000 -0.00115 -0.00115 2.12820 R11 2.13115 0.00068 0.00000 0.00446 0.00446 2.13561 R12 2.89054 0.00182 0.00000 -0.01019 -0.00990 2.88064 R13 2.12460 -0.00088 0.00000 -0.00070 -0.00070 2.12390 R14 2.11705 0.00026 0.00000 0.00197 0.00197 2.11901 R15 2.13001 0.00083 0.00000 -0.00162 -0.00162 2.12839 R16 2.99360 0.00971 0.00000 0.02720 0.02665 3.02024 R17 2.72657 0.00167 0.00000 0.00985 0.00830 2.73486 R18 2.04238 0.00131 0.00000 0.00309 0.00309 2.04547 R19 2.70757 -0.00313 0.00000 -0.00026 -0.00095 2.70663 R20 2.90134 -0.00304 0.00000 -0.02755 -0.02748 2.87386 R21 2.13479 0.00029 0.00000 0.00374 0.00374 2.13852 R22 2.61174 -0.00350 0.00000 -0.00728 -0.00633 2.60541 R23 2.31213 0.00072 0.00000 0.00157 0.00157 2.31370 R24 2.74035 -0.00393 0.00000 0.00708 0.00750 2.74786 R25 2.31477 -0.00146 0.00000 -0.00046 -0.00046 2.31431 A1 2.10957 -0.00036 0.00000 -0.01770 -0.01791 2.09166 A2 2.08706 -0.00049 0.00000 0.01133 0.01140 2.09847 A3 2.07896 0.00080 0.00000 0.00514 0.00521 2.08417 A4 2.12466 -0.00379 0.00000 -0.02542 -0.02483 2.09983 A5 2.06348 0.00070 0.00000 0.01146 0.01111 2.07459 A6 2.09425 0.00309 0.00000 0.01335 0.01299 2.10724 A7 2.11088 0.00412 0.00000 0.03749 0.03500 2.14589 A8 2.12806 -0.00269 0.00000 -0.01727 -0.01716 2.11090 A9 1.08526 0.00198 0.00000 0.02577 0.02533 1.11059 A10 2.04266 -0.00147 0.00000 -0.02059 -0.01829 2.02436 A11 1.50193 0.00179 0.00000 0.06922 0.06897 1.57090 A12 2.20743 -0.00134 0.00000 -0.08154 -0.08229 2.12514 A13 2.02812 -0.00365 0.00000 -0.02005 -0.02126 2.00687 A14 1.89178 0.00180 0.00000 0.02280 0.02348 1.91527 A15 1.86788 0.00148 0.00000 0.00395 0.00393 1.87181 A16 1.92353 0.00019 0.00000 0.00293 0.00359 1.92712 A17 1.88872 0.00113 0.00000 0.00056 0.00071 1.88942 A18 1.85558 -0.00072 0.00000 -0.00998 -0.01022 1.84536 A19 1.96920 0.00296 0.00000 0.02286 0.02193 1.99113 A20 1.91620 -0.00296 0.00000 -0.01561 -0.01506 1.90114 A21 1.90960 0.00060 0.00000 -0.00106 -0.00121 1.90839 A22 1.88398 0.00114 0.00000 0.01291 0.01294 1.89692 A23 1.91119 -0.00207 0.00000 -0.02025 -0.01960 1.89159 A24 1.87100 0.00019 0.00000 0.00013 0.00000 1.87100 A25 1.96346 0.00033 0.00000 -0.00847 -0.00900 1.95447 A26 1.95928 -0.00068 0.00000 0.00307 0.00296 1.96224 A27 1.90481 -0.00016 0.00000 -0.00806 -0.00748 1.89733 A28 1.90792 0.00026 0.00000 -0.00241 -0.00155 1.90637 A29 1.88035 0.00014 0.00000 0.02836 0.02771 1.90806 A30 1.84245 0.00014 0.00000 -0.01149 -0.01168 1.83077 A31 1.26293 -0.00041 0.00000 0.02414 0.02423 1.28716 A32 0.90710 0.00251 0.00000 0.07153 0.07244 0.97954 A33 3.09278 -0.00057 0.00000 -0.05543 -0.05645 3.03634 A34 2.16990 0.00212 0.00000 0.09695 0.09458 2.26448 A35 1.91734 0.00089 0.00000 0.02055 0.02207 1.93941 A36 2.19488 -0.00297 0.00000 -0.11525 -0.11560 2.07928 A37 2.06781 -0.00063 0.00000 0.00904 0.00843 2.07624 A38 1.97149 0.00147 0.00000 0.02177 0.02384 1.99533 A39 1.79018 0.00063 0.00000 -0.01356 -0.01386 1.77632 A40 1.79328 -0.00071 0.00000 -0.00863 -0.00945 1.78383 A41 1.94234 -0.00044 0.00000 -0.00788 -0.00778 1.93457 A42 1.89800 -0.00032 0.00000 -0.00090 -0.00161 1.89638 A43 1.92562 -0.00154 0.00000 0.00636 0.00590 1.93152 A44 2.28893 0.00108 0.00000 0.00955 0.00967 2.29860 A45 2.06809 0.00049 0.00000 -0.01523 -0.01512 2.05297 A46 1.87572 0.00384 0.00000 0.01402 0.01414 1.88986 A47 1.89881 -0.00236 0.00000 -0.02666 -0.02817 1.87064 A48 2.41337 0.00013 0.00000 -0.00069 -0.00001 2.41336 A49 1.97098 0.00224 0.00000 0.02749 0.02818 1.99915 D1 -0.10404 -0.00045 0.00000 -0.03429 -0.03443 -0.13847 D2 2.99469 -0.00062 0.00000 -0.05052 -0.05055 2.94414 D3 -3.11237 0.00000 0.00000 -0.02396 -0.02401 -3.13638 D4 -0.01365 -0.00017 0.00000 -0.04019 -0.04013 -0.05377 D5 0.59213 0.00033 0.00000 0.05470 0.05426 0.64639 D6 2.75294 0.00041 0.00000 0.04735 0.04758 2.80052 D7 -1.49390 0.00007 0.00000 0.02991 0.03028 -1.46362 D8 -2.68211 -0.00021 0.00000 0.04490 0.04441 -2.63770 D9 -0.52131 -0.00014 0.00000 0.03755 0.03773 -0.48358 D10 1.51504 -0.00048 0.00000 0.02011 0.02043 1.53547 D11 -0.18747 -0.00046 0.00000 -0.05266 -0.05330 -0.24076 D12 3.01647 0.00034 0.00000 -0.04458 -0.04434 2.97213 D13 0.96408 0.00039 0.00000 0.03831 0.03901 1.00308 D14 2.99773 -0.00023 0.00000 -0.03608 -0.03680 2.96093 D15 -0.08151 0.00057 0.00000 -0.02799 -0.02785 -0.10936 D16 -2.13391 0.00062 0.00000 0.05490 0.05550 -2.07841 D17 -0.05079 0.00140 0.00000 0.10677 0.10712 0.05633 D18 2.12575 0.00042 0.00000 0.11466 0.11526 2.24101 D19 -2.16262 0.00120 0.00000 0.11614 0.11698 -2.04564 D20 3.03140 0.00058 0.00000 0.09905 0.09849 3.12989 D21 -1.07524 -0.00040 0.00000 0.10694 0.10663 -0.96861 D22 0.91958 0.00038 0.00000 0.10842 0.10835 1.02793 D23 -0.99451 -0.00040 0.00000 0.03865 0.03769 -0.95682 D24 1.18203 -0.00138 0.00000 0.04653 0.04583 1.22786 D25 -3.10634 -0.00060 0.00000 0.04801 0.04755 -3.05879 D26 -1.78118 -0.00296 0.00000 0.01805 0.01861 -1.76257 D27 1.34408 -0.00167 0.00000 0.10472 0.10029 1.44437 D28 0.70923 -0.00223 0.00000 0.04907 0.04857 0.75780 D29 0.45732 -0.00015 0.00000 0.00119 0.00320 0.46052 D30 -2.70061 0.00114 0.00000 0.08785 0.08489 -2.61572 D31 2.94773 0.00058 0.00000 0.03221 0.03317 2.98090 D32 2.56986 -0.00108 0.00000 0.00165 0.00295 2.57282 D33 -0.58807 0.00021 0.00000 0.08831 0.08464 -0.50343 D34 -1.22291 -0.00035 0.00000 0.03267 0.03292 -1.19000 D35 0.52745 -0.00004 0.00000 -0.06645 -0.06582 0.46164 D36 2.62961 0.00130 0.00000 -0.04575 -0.04534 2.58427 D37 -1.60476 0.00016 0.00000 -0.05532 -0.05470 -1.65946 D38 -1.63276 0.00018 0.00000 -0.08433 -0.08410 -1.71686 D39 0.46940 0.00152 0.00000 -0.06363 -0.06363 0.40577 D40 2.51822 0.00038 0.00000 -0.07321 -0.07299 2.44523 D41 2.62812 0.00030 0.00000 -0.07430 -0.07422 2.55390 D42 -1.55290 0.00164 0.00000 -0.05360 -0.05375 -1.60665 D43 0.49591 0.00050 0.00000 -0.06318 -0.06311 0.43280 D44 -0.77856 -0.00176 0.00000 -0.01384 -0.01292 -0.79149 D45 -2.96762 -0.00130 0.00000 -0.00988 -0.00914 -2.97676 D46 1.32163 -0.00167 0.00000 -0.01013 -0.00933 1.31230 D47 -2.89907 -0.00071 0.00000 -0.01770 -0.01737 -2.91644 D48 1.19506 -0.00026 0.00000 -0.01374 -0.01359 1.18147 D49 -0.79887 -0.00062 0.00000 -0.01400 -0.01378 -0.81265 D50 1.35275 -0.00046 0.00000 -0.01415 -0.01388 1.33887 D51 -0.83630 -0.00001 0.00000 -0.01019 -0.01010 -0.84640 D52 -2.83024 -0.00037 0.00000 -0.01045 -0.01029 -2.84052 D53 0.00626 0.00124 0.00000 0.07203 0.07268 0.07894 D54 -2.09091 0.00145 0.00000 0.05777 0.05766 -2.03325 D55 2.15240 0.00078 0.00000 0.05669 0.05683 2.20923 D56 -2.13051 0.00086 0.00000 0.06974 0.07111 -2.05940 D57 2.05551 0.00107 0.00000 0.05548 0.05609 2.11160 D58 0.01563 0.00039 0.00000 0.05440 0.05527 0.07090 D59 2.11557 0.00043 0.00000 0.06483 0.06574 2.18131 D60 0.01840 0.00064 0.00000 0.05057 0.05072 0.06912 D61 -2.02148 -0.00004 0.00000 0.04948 0.04990 -1.97158 D62 0.76752 -0.00076 0.00000 -0.02843 -0.03022 0.73729 D63 2.95419 0.00017 0.00000 -0.00093 -0.00090 2.95329 D64 -1.30060 -0.00078 0.00000 -0.01019 -0.01120 -1.31180 D65 0.75193 0.00040 0.00000 0.05233 0.05593 0.80786 D66 2.93861 0.00134 0.00000 0.07983 0.08525 3.02385 D67 -1.31618 0.00039 0.00000 0.07057 0.07495 -1.24123 D68 -2.34263 -0.00042 0.00000 0.00622 0.00393 -2.33870 D69 -0.15596 0.00052 0.00000 0.03372 0.03325 -0.12271 D70 1.87244 -0.00043 0.00000 0.02446 0.02295 1.89539 D71 -2.35488 -0.00109 0.00000 -0.06503 -0.06340 -2.41828 D72 0.77716 -0.00012 0.00000 -0.04335 -0.04319 0.73397 D73 0.12542 -0.00049 0.00000 -0.04510 -0.04437 0.08105 D74 -3.02573 0.00047 0.00000 -0.02342 -0.02416 -3.04988 D75 -2.96831 -0.00150 0.00000 -0.09917 -0.09661 -3.06491 D76 0.16373 -0.00053 0.00000 -0.07749 -0.07639 0.08734 D77 2.38732 -0.00118 0.00000 0.00471 0.00577 2.39309 D78 -0.79117 -0.00013 0.00000 0.02701 0.02708 -0.76409 D79 0.13917 -0.00080 0.00000 -0.01412 -0.01324 0.12592 D80 -3.03933 0.00025 0.00000 0.00818 0.00807 -3.03126 D81 -1.92077 0.00020 0.00000 -0.00036 0.00100 -1.91977 D82 1.18392 0.00125 0.00000 0.02194 0.02232 1.20623 D83 -0.06838 0.00032 0.00000 -0.01352 -0.01426 -0.08264 D84 3.10483 -0.00060 0.00000 -0.03315 -0.03274 3.07209 D85 -0.03164 0.00002 0.00000 0.03540 0.03524 0.00360 D86 3.11686 -0.00067 0.00000 0.01982 0.02054 3.13740 Item Value Threshold Converged? Maximum Force 0.014250 0.000450 NO RMS Force 0.002312 0.000300 NO Maximum Displacement 0.299812 0.001800 NO RMS Displacement 0.058005 0.001200 NO Predicted change in Energy=-3.394266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642118 0.076096 -1.143400 2 6 0 2.294807 -1.112274 -0.774102 3 6 0 2.549397 -1.381080 0.548469 4 6 0 2.443800 -0.374512 1.596144 5 6 0 1.953782 0.988554 1.130673 6 6 0 1.080848 0.942589 -0.118156 7 1 0 2.914193 -2.372540 0.865765 8 1 0 2.546622 -1.847078 -1.557371 9 1 0 1.434107 0.288188 -2.204572 10 1 0 1.794513 -0.761294 2.431097 11 1 0 3.473889 -0.246726 2.043081 12 1 0 1.368727 1.468851 1.961470 13 1 0 2.835716 1.648725 0.921491 14 1 0 0.908929 1.991969 -0.489348 15 6 0 -0.842442 -0.831757 -0.321702 16 6 0 -0.371659 0.401505 0.271509 17 6 0 -1.504948 1.364445 -0.046563 18 8 0 -2.572389 0.692720 -0.603544 19 1 0 -0.335467 -1.780841 -0.439353 20 1 0 -0.286801 0.300966 1.395494 21 6 0 -2.187899 -0.696655 -0.793859 22 8 0 -3.060634 -1.403712 -1.281962 23 8 0 -1.617945 2.572336 0.118630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405208 0.000000 3 C 2.410173 1.373413 0.000000 4 C 2.889783 2.486877 1.456692 0.000000 5 C 2.470046 2.856212 2.511749 1.521424 0.000000 6 C 1.454978 2.475162 2.828509 2.555625 1.524369 7 H 3.413318 2.158951 1.103062 2.178724 3.505641 8 H 2.165202 1.103113 2.156786 3.481908 3.951943 9 H 1.101970 2.179070 3.407280 3.987994 3.447381 10 H 3.674435 3.262940 2.120913 1.126197 2.185963 11 H 3.689616 3.174260 2.091724 1.130118 2.160818 12 H 3.413903 3.873395 3.393031 2.165002 1.123921 13 H 2.856854 3.284926 3.066080 2.168466 1.121334 14 H 2.153119 3.411461 3.891742 3.507897 2.173253 15 C 2.769914 3.182088 3.544506 3.832309 3.638927 16 C 2.482571 3.239578 3.433202 3.206815 2.547639 17 C 3.573083 4.593647 4.932513 4.616824 3.672872 18 O 4.293454 5.193909 5.644508 5.580301 4.856053 19 H 2.802631 2.734480 3.075392 3.720932 3.921121 20 H 3.196448 3.656377 3.404518 2.820055 2.358626 21 C 3.922800 4.501976 4.971142 5.221927 4.867985 22 O 4.932029 5.387356 5.901138 6.296152 6.057071 23 O 4.295573 5.448206 5.760294 5.231131 4.036066 6 7 8 9 10 6 C 0.000000 7 H 3.913992 0.000000 8 H 3.464402 2.506553 0.000000 9 H 2.214987 4.324014 2.493175 0.000000 10 H 3.148210 2.509993 4.201485 4.766627 0.000000 11 H 3.436869 2.493676 4.047741 4.742299 1.798789 12 H 2.164410 4.283144 4.976452 4.330606 2.318489 13 H 2.158485 4.022417 4.295227 3.686169 3.028400 14 H 1.126294 4.990626 4.308247 2.474000 4.110196 15 C 2.624648 4.230413 3.747467 3.159454 3.812663 16 C 1.598245 4.341115 4.113063 3.066693 3.272341 17 C 2.620959 5.858857 5.386246 3.801760 4.641552 18 O 3.693803 6.454244 5.793500 4.333469 5.512988 19 H 3.086452 3.551581 3.092053 3.244730 3.716957 20 H 2.138522 4.204118 4.621882 3.990258 2.555921 21 C 3.718656 5.620879 4.931746 4.009858 5.124853 22 O 4.900147 6.422609 5.631496 4.890443 6.145889 23 O 3.161585 6.749094 6.299509 4.464260 5.301458 11 12 13 14 15 11 H 0.000000 12 H 2.716906 0.000000 13 H 2.293026 1.807199 0.000000 14 H 4.243109 2.547857 2.412632 0.000000 15 C 4.956327 3.923639 4.607294 3.326985 0.000000 16 C 4.283329 2.650309 3.502183 2.179079 1.447228 17 C 5.634830 3.507293 4.456378 2.533110 2.310394 18 O 6.666683 4.765929 5.699761 3.717615 2.322968 19 H 4.798665 4.385057 4.865205 3.973048 1.082417 20 H 3.855143 2.103582 3.433838 2.800337 2.130859 21 C 6.348741 4.993080 5.803442 4.112392 1.432285 22 O 7.422568 6.196024 6.995678 5.283589 2.483869 23 O 6.130041 3.678851 4.618737 2.662997 3.518969 16 17 18 19 20 16 C 0.000000 17 C 1.520779 0.000000 18 O 2.386156 1.378722 0.000000 19 H 2.295488 3.378579 3.339054 0.000000 20 H 1.131659 2.166656 3.061624 2.775419 0.000000 21 C 2.374804 2.296303 1.454102 2.175463 3.066380 22 O 3.592028 3.407208 2.256914 2.877281 4.215311 23 O 2.507810 1.224359 2.228330 4.572334 2.925995 21 22 23 21 C 0.000000 22 O 1.224680 0.000000 23 O 3.441480 4.455555 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315160 0.367529 -1.392154 2 6 0 -2.177598 1.324496 -0.830884 3 6 0 -2.775863 1.091119 0.383150 4 6 0 -2.805511 -0.222330 1.012376 5 6 0 -2.055069 -1.311888 0.261091 6 6 0 -0.917835 -0.794871 -0.612460 7 1 0 -3.324615 1.891084 0.908196 8 1 0 -2.319662 2.285240 -1.353997 9 1 0 -0.831976 0.558225 -2.364010 10 1 0 -2.429983 -0.145295 2.071321 11 1 0 -3.889735 -0.530640 1.093429 12 1 0 -1.634765 -2.043459 1.003618 13 1 0 -2.772866 -1.875839 -0.390152 14 1 0 -0.534617 -1.634627 -1.257821 15 6 0 0.766616 0.984949 0.327562 16 6 0 0.319920 -0.391556 0.314732 17 6 0 1.605081 -1.143792 0.006070 18 8 0 2.685680 -0.287668 0.021260 19 1 0 0.191569 1.898439 0.408075 20 1 0 -0.046362 -0.705566 1.338396 21 6 0 2.192516 1.065832 0.219350 22 8 0 3.064712 1.924765 0.256072 23 8 0 1.820912 -2.326406 -0.226088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4269964 0.5857590 0.4730530 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.7811073985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.006091 0.002312 0.003688 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) = -0.169258003353E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000547710 0.004634171 0.006822892 2 6 0.000544037 0.000311058 0.005019470 3 6 0.004350381 -0.007331966 -0.016793158 4 6 -0.000442918 0.011692685 0.009537435 5 6 -0.002643377 -0.001096186 0.001239205 6 6 0.000586618 -0.005204928 -0.009093000 7 1 0.000197655 -0.001326698 -0.001375299 8 1 -0.000470868 -0.000208821 0.000571974 9 1 -0.000572333 -0.000143797 0.000563797 10 1 -0.001495364 -0.000390422 -0.000681586 11 1 -0.000124015 -0.000023176 0.001473774 12 1 0.001453626 0.000943203 0.000003027 13 1 0.000408380 0.000160062 -0.000727668 14 1 -0.000076508 0.000025211 -0.000394711 15 6 -0.007167773 -0.010972405 -0.000706169 16 6 0.002986206 -0.010805610 0.003577793 17 6 -0.005054788 0.003049288 -0.003042550 18 8 -0.002492717 -0.006536761 -0.003242721 19 1 0.005857418 0.001726786 0.003912975 20 1 -0.000483570 0.000186027 -0.000165712 21 6 0.002618224 0.015555990 0.001520316 22 8 0.001427418 0.003981452 0.001201653 23 8 0.001141978 0.001774837 0.000778263 ------------------------------------------------------------------- Cartesian Forces: Max 0.016793158 RMS 0.004744129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013742443 RMS 0.001999542 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04222 -0.00737 0.00292 0.00645 0.00739 Eigenvalues --- 0.00910 0.01369 0.01452 0.01856 0.02009 Eigenvalues --- 0.02362 0.02441 0.02740 0.02997 0.03057 Eigenvalues --- 0.03157 0.03438 0.03622 0.03709 0.03922 Eigenvalues --- 0.04080 0.04408 0.04881 0.05055 0.05718 Eigenvalues --- 0.05928 0.06361 0.06608 0.07480 0.08276 Eigenvalues --- 0.09321 0.09503 0.09919 0.09997 0.11568 Eigenvalues --- 0.12008 0.13622 0.14065 0.17880 0.20248 Eigenvalues --- 0.20850 0.23466 0.24932 0.26671 0.30887 Eigenvalues --- 0.35404 0.37603 0.37968 0.39423 0.39583 Eigenvalues --- 0.39665 0.39686 0.40115 0.40474 0.40868 Eigenvalues --- 0.42108 0.43611 0.44930 0.48955 0.55837 Eigenvalues --- 0.60018 0.92335 0.93918 Eigenvectors required to have negative eigenvalues: R8 D71 D72 D34 D28 1 -0.44715 0.33561 0.33396 -0.29649 -0.28512 D31 R16 D54 D57 A33 1 -0.28281 -0.18212 0.14828 0.14799 -0.13874 RFO step: Lambda0=3.809746610D-06 Lambda=-7.99131779D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.05394054 RMS(Int)= 0.00268270 Iteration 2 RMS(Cart)= 0.00234214 RMS(Int)= 0.00131581 Iteration 3 RMS(Cart)= 0.00000748 RMS(Int)= 0.00131578 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00131578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65546 0.00117 0.00000 -0.00407 -0.00201 2.65345 R2 2.74951 -0.00695 0.00000 -0.05349 -0.05306 2.69645 R3 2.08242 -0.00046 0.00000 0.00041 0.00041 2.08283 R4 2.59538 -0.00555 0.00000 -0.00927 -0.00746 2.58792 R5 2.08458 -0.00037 0.00000 0.00043 0.00043 2.08501 R6 2.75275 0.01374 0.00000 0.08629 0.08562 2.83837 R7 2.08449 0.00086 0.00000 -0.00297 -0.00297 2.08152 R8 6.69814 0.00019 0.00000 -0.14292 -0.14481 6.55333 R9 2.87507 -0.00095 0.00000 0.00696 0.00618 2.88125 R10 2.12820 0.00049 0.00000 -0.00371 -0.00371 2.12449 R11 2.13561 0.00047 0.00000 -0.00054 -0.00054 2.13508 R12 2.88064 0.00103 0.00000 0.00673 0.00679 2.88743 R13 2.12390 -0.00035 0.00000 -0.00239 -0.00239 2.12152 R14 2.11901 0.00055 0.00000 0.00383 0.00383 2.12284 R15 2.12839 0.00017 0.00000 0.00127 0.00127 2.12966 R16 3.02024 0.00018 0.00000 0.01308 0.01405 3.03430 R17 2.73486 -0.00540 0.00000 -0.00808 -0.00708 2.72779 R18 2.04547 0.00080 0.00000 0.00008 0.00008 2.04555 R19 2.70663 0.00002 0.00000 -0.00100 -0.00080 2.70582 R20 2.87386 0.00643 0.00000 0.04752 0.04761 2.92147 R21 2.13852 -0.00022 0.00000 -0.00227 -0.00227 2.13625 R22 2.60541 -0.00019 0.00000 0.00523 0.00487 2.61028 R23 2.31370 0.00175 0.00000 -0.00097 -0.00097 2.31273 R24 2.74786 -0.00620 0.00000 -0.04377 -0.04394 2.70391 R25 2.31431 -0.00379 0.00000 -0.00052 -0.00052 2.31379 A1 2.09166 0.00234 0.00000 0.01054 0.00873 2.10039 A2 2.09847 -0.00088 0.00000 -0.00937 -0.00850 2.08996 A3 2.08417 -0.00152 0.00000 -0.00187 -0.00101 2.08317 A4 2.09983 0.00098 0.00000 0.01368 0.01354 2.11337 A5 2.07459 -0.00015 0.00000 -0.00768 -0.00789 2.06670 A6 2.10724 -0.00086 0.00000 -0.00754 -0.00763 2.09961 A7 2.14589 -0.00218 0.00000 -0.03382 -0.03554 2.11035 A8 2.11090 0.00047 0.00000 -0.00466 -0.00274 2.10816 A9 1.11059 -0.00030 0.00000 0.03868 0.03893 1.14953 A10 2.02436 0.00177 0.00000 0.03818 0.03801 2.06237 A11 1.57090 -0.00202 0.00000 0.01297 0.01418 1.58508 A12 2.12514 0.00057 0.00000 -0.07570 -0.07507 2.05007 A13 2.00687 -0.00211 0.00000 -0.01477 -0.01557 1.99129 A14 1.91527 0.00039 0.00000 0.00474 0.00481 1.92008 A15 1.87181 0.00101 0.00000 -0.01369 -0.01320 1.85861 A16 1.92712 0.00047 0.00000 0.00804 0.00840 1.93552 A17 1.88942 0.00066 0.00000 0.00943 0.00931 1.89873 A18 1.84536 -0.00026 0.00000 0.00750 0.00732 1.85268 A19 1.99113 0.00087 0.00000 0.01879 0.01889 2.01002 A20 1.90114 -0.00006 0.00000 -0.00201 -0.00235 1.89878 A21 1.90839 -0.00027 0.00000 -0.00793 -0.00788 1.90051 A22 1.89692 0.00001 0.00000 0.01057 0.01065 1.90757 A23 1.89159 -0.00042 0.00000 -0.01467 -0.01488 1.87671 A24 1.87100 -0.00018 0.00000 -0.00612 -0.00608 1.86493 A25 1.95447 0.00023 0.00000 -0.01375 -0.01435 1.94012 A26 1.96224 0.00004 0.00000 0.00930 0.01036 1.97260 A27 1.89733 0.00111 0.00000 0.04851 0.04786 1.94519 A28 1.90637 -0.00043 0.00000 0.00366 0.00269 1.90906 A29 1.90806 -0.00107 0.00000 -0.03681 -0.03566 1.87240 A30 1.83077 0.00009 0.00000 -0.01197 -0.01252 1.81826 A31 1.28716 0.00138 0.00000 0.03565 0.03545 1.32261 A32 0.97954 -0.00484 0.00000 -0.11352 -0.11056 0.86898 A33 3.03634 0.00139 0.00000 -0.02007 -0.01958 3.01676 A34 2.26448 -0.00348 0.00000 -0.08347 -0.08428 2.18021 A35 1.93941 -0.00254 0.00000 -0.01857 -0.01851 1.92090 A36 2.07928 0.00601 0.00000 0.10174 0.10035 2.17963 A37 2.07624 -0.00074 0.00000 -0.00854 -0.00892 2.06733 A38 1.99533 -0.00011 0.00000 -0.00784 -0.00713 1.98820 A39 1.77632 -0.00003 0.00000 0.00944 0.00839 1.78472 A40 1.78383 0.00012 0.00000 -0.00018 -0.00105 1.78278 A41 1.93457 0.00116 0.00000 0.01524 0.01621 1.95078 A42 1.89638 -0.00034 0.00000 -0.00781 -0.00715 1.88923 A43 1.93152 -0.00061 0.00000 -0.01385 -0.01381 1.91771 A44 2.29860 -0.00133 0.00000 -0.00914 -0.00915 2.28944 A45 2.05297 0.00193 0.00000 0.02295 0.02293 2.07591 A46 1.88986 -0.00271 0.00000 -0.00572 -0.00610 1.88376 A47 1.87064 0.00552 0.00000 0.03420 0.03420 1.90484 A48 2.41336 -0.00020 0.00000 -0.00437 -0.00469 2.40867 A49 1.99915 -0.00531 0.00000 -0.02951 -0.02980 1.96936 D1 -0.13847 -0.00010 0.00000 -0.02579 -0.02587 -0.16434 D2 2.94414 -0.00067 0.00000 -0.05575 -0.05657 2.88757 D3 -3.13638 0.00051 0.00000 -0.02006 -0.01969 3.12712 D4 -0.05377 -0.00006 0.00000 -0.05003 -0.05038 -0.10415 D5 0.64639 0.00036 0.00000 0.05309 0.05389 0.70028 D6 2.80052 -0.00001 0.00000 0.05448 0.05427 2.85479 D7 -1.46362 0.00081 0.00000 0.07528 0.07605 -1.38758 D8 -2.63770 -0.00019 0.00000 0.04678 0.04711 -2.59060 D9 -0.48358 -0.00056 0.00000 0.04817 0.04748 -0.43610 D10 1.53547 0.00026 0.00000 0.06897 0.06926 1.60473 D11 -0.24076 0.00039 0.00000 -0.05568 -0.05576 -0.29653 D12 2.97213 -0.00068 0.00000 -0.05179 -0.05283 2.91931 D13 1.00308 -0.00109 0.00000 0.02066 0.01842 1.02150 D14 2.96093 0.00094 0.00000 -0.02516 -0.02451 2.93642 D15 -0.10936 -0.00012 0.00000 -0.02127 -0.02157 -0.13093 D16 -2.07841 -0.00054 0.00000 0.05117 0.04967 -2.02874 D17 0.05633 -0.00062 0.00000 0.09736 0.09645 0.15278 D18 2.24101 -0.00128 0.00000 0.10074 0.09971 2.34071 D19 -2.04564 -0.00084 0.00000 0.10462 0.10363 -1.94201 D20 3.12989 0.00036 0.00000 0.09219 0.09214 -3.06115 D21 -0.96861 -0.00030 0.00000 0.09557 0.09539 -0.87322 D22 1.02793 0.00014 0.00000 0.09945 0.09932 1.12724 D23 -0.95682 0.00043 0.00000 0.02511 0.02597 -0.93085 D24 1.22786 -0.00023 0.00000 0.02848 0.02922 1.25709 D25 -3.05879 0.00020 0.00000 0.03237 0.03315 -3.02564 D26 -1.76257 0.00110 0.00000 0.07384 0.07135 -1.69122 D27 1.44437 0.00149 0.00000 0.16088 0.16466 1.60903 D28 0.75780 0.00032 0.00000 0.08856 0.08745 0.84525 D29 0.46052 -0.00009 0.00000 0.01125 0.00938 0.46990 D30 -2.61572 0.00030 0.00000 0.09829 0.10268 -2.51304 D31 2.98090 -0.00087 0.00000 0.02597 0.02548 3.00637 D32 2.57282 0.00084 0.00000 0.03952 0.03764 2.61046 D33 -0.50343 0.00123 0.00000 0.12656 0.13094 -0.37249 D34 -1.19000 0.00005 0.00000 0.05424 0.05374 -1.13626 D35 0.46164 -0.00014 0.00000 -0.06580 -0.06634 0.39529 D36 2.58427 0.00042 0.00000 -0.04092 -0.04116 2.54311 D37 -1.65946 0.00001 0.00000 -0.05386 -0.05410 -1.71356 D38 -1.71686 0.00058 0.00000 -0.06736 -0.06760 -1.78445 D39 0.40577 0.00114 0.00000 -0.04249 -0.04241 0.36336 D40 2.44523 0.00073 0.00000 -0.05543 -0.05535 2.38988 D41 2.55390 0.00026 0.00000 -0.08604 -0.08649 2.46741 D42 -1.60665 0.00082 0.00000 -0.06116 -0.06130 -1.66796 D43 0.43280 0.00041 0.00000 -0.07410 -0.07424 0.35856 D44 -0.79149 -0.00021 0.00000 -0.00789 -0.00754 -0.79903 D45 -2.97676 -0.00010 0.00000 -0.01281 -0.01268 -2.98944 D46 1.31230 0.00061 0.00000 0.01934 0.01937 1.33167 D47 -2.91644 -0.00072 0.00000 -0.02574 -0.02572 -2.94216 D48 1.18147 -0.00061 0.00000 -0.03067 -0.03086 1.15061 D49 -0.81265 0.00009 0.00000 0.00149 0.00119 -0.81146 D50 1.33887 -0.00028 0.00000 -0.01624 -0.01612 1.32275 D51 -0.84640 -0.00017 0.00000 -0.02117 -0.02126 -0.86766 D52 -2.84052 0.00053 0.00000 0.01099 0.01079 -2.82973 D53 0.07894 -0.00180 0.00000 0.02242 0.02017 0.09911 D54 -2.03325 -0.00124 0.00000 0.03722 0.03560 -1.99765 D55 2.20923 -0.00077 0.00000 0.04437 0.04231 2.25154 D56 -2.05940 -0.00211 0.00000 0.03171 0.03097 -2.02843 D57 2.11160 -0.00155 0.00000 0.04651 0.04640 2.15800 D58 0.07090 -0.00108 0.00000 0.05366 0.05310 0.12400 D59 2.18131 -0.00115 0.00000 0.05137 0.05033 2.23164 D60 0.06912 -0.00058 0.00000 0.06617 0.06576 0.13488 D61 -1.97158 -0.00011 0.00000 0.07332 0.07247 -1.89911 D62 0.73729 0.00002 0.00000 -0.00721 -0.00691 0.73038 D63 2.95329 -0.00052 0.00000 -0.02369 -0.02324 2.93004 D64 -1.31180 -0.00037 0.00000 -0.02633 -0.02516 -1.33696 D65 0.80786 0.00001 0.00000 0.07651 0.07019 0.87805 D66 3.02385 -0.00054 0.00000 0.06003 0.05386 3.07771 D67 -1.24123 -0.00038 0.00000 0.05739 0.05194 -1.18929 D68 -2.33870 -0.00083 0.00000 0.00345 0.00296 -2.33574 D69 -0.12271 -0.00138 0.00000 -0.01303 -0.01337 -0.13608 D70 1.89539 -0.00122 0.00000 -0.01567 -0.01528 1.88011 D71 -2.41828 0.00190 0.00000 -0.02487 -0.02645 -2.44473 D72 0.73397 0.00052 0.00000 -0.06728 -0.06779 0.66618 D73 0.08105 0.00151 0.00000 -0.01190 -0.01159 0.06946 D74 -3.04988 0.00013 0.00000 -0.05430 -0.05293 -3.10282 D75 -3.06491 0.00074 0.00000 -0.07676 -0.07939 3.13888 D76 0.08734 -0.00064 0.00000 -0.11917 -0.12073 -0.03339 D77 2.39309 0.00044 0.00000 0.02192 0.02128 2.41437 D78 -0.76409 -0.00015 0.00000 0.01887 0.01889 -0.74521 D79 0.12592 0.00137 0.00000 0.03817 0.03804 0.16396 D80 -3.03126 0.00078 0.00000 0.03513 0.03564 -2.99562 D81 -1.91977 0.00014 0.00000 0.02422 0.02315 -1.89661 D82 1.20623 -0.00045 0.00000 0.02118 0.02076 1.22700 D83 -0.08264 -0.00034 0.00000 -0.04650 -0.04587 -0.12851 D84 3.07209 0.00019 0.00000 -0.04367 -0.04354 3.02855 D85 0.00360 -0.00051 0.00000 0.03713 0.03718 0.04078 D86 3.13740 0.00052 0.00000 0.06822 0.06725 -3.07854 Item Value Threshold Converged? Maximum Force 0.013742 0.000450 NO RMS Force 0.002000 0.000300 NO Maximum Displacement 0.301051 0.001800 NO RMS Displacement 0.053490 0.001200 NO Predicted change in Energy=-4.248363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.679636 0.125932 -1.137715 2 6 0 2.290426 -1.089456 -0.789305 3 6 0 2.499036 -1.425719 0.521743 4 6 0 2.441345 -0.385554 1.603747 5 6 0 1.934187 0.973495 1.134206 6 6 0 1.082935 0.946483 -0.134379 7 1 0 2.781952 -2.452627 0.802286 8 1 0 2.522458 -1.809596 -1.592375 9 1 0 1.534930 0.380385 -2.200318 10 1 0 1.831589 -0.763995 2.469125 11 1 0 3.496139 -0.266498 1.990738 12 1 0 1.346493 1.447053 1.965300 13 1 0 2.815103 1.641909 0.936346 14 1 0 0.896164 2.002107 -0.481977 15 6 0 -0.824160 -0.845539 -0.281946 16 6 0 -0.371307 0.405252 0.278491 17 6 0 -1.525563 1.364609 -0.092140 18 8 0 -2.590717 0.644706 -0.597292 19 1 0 -0.256234 -1.767044 -0.280044 20 1 0 -0.298627 0.357798 1.405611 21 6 0 -2.169649 -0.713813 -0.753680 22 8 0 -3.028141 -1.421536 -1.264847 23 8 0 -1.626730 2.580123 0.008314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404144 0.000000 3 C 2.415126 1.369466 0.000000 4 C 2.890922 2.498991 1.502000 0.000000 5 C 2.438192 2.842986 2.539762 1.524694 0.000000 6 C 1.426899 2.456015 2.839573 2.576952 1.527961 7 H 3.409936 2.152439 1.101493 2.243021 3.545023 8 H 2.159475 1.103341 2.148814 3.499953 3.940292 9 H 1.102185 2.173054 3.406042 3.984866 3.410312 10 H 3.718111 3.306634 2.162328 1.124233 2.193492 11 H 3.638805 3.140008 2.120367 1.129834 2.170466 12 H 3.388960 3.861702 3.415411 2.165149 1.122658 13 H 2.808772 3.273151 3.111613 2.166962 1.123361 14 H 2.136318 3.405316 3.914925 3.526862 2.178894 15 C 2.818703 3.165052 3.467874 3.798809 3.594836 16 C 2.507993 3.234064 3.413282 3.208223 2.523975 17 C 3.591776 4.590234 4.935603 4.655692 3.691445 18 O 4.335562 5.183604 5.607538 5.588172 4.856022 19 H 2.840167 2.684018 2.889788 3.568490 3.782671 20 H 3.230448 3.689905 3.433522 2.845923 2.331995 21 C 3.958490 4.476008 4.891843 5.189074 4.822094 22 O 4.957215 5.350100 5.808752 6.262377 6.009686 23 O 4.274165 5.426427 5.773415 5.281087 4.065589 6 7 8 9 10 6 C 0.000000 7 H 3.913814 0.000000 8 H 3.434232 2.493035 0.000000 9 H 2.189262 4.312383 2.478068 0.000000 10 H 3.203818 2.555977 4.250454 4.816774 0.000000 11 H 3.436713 2.588754 4.020934 4.672231 1.801966 12 H 2.174554 4.315165 4.964444 4.304145 2.319028 13 H 2.151854 4.096865 4.288701 3.615100 3.017464 14 H 1.126965 5.005015 4.290325 2.447590 4.151547 15 C 2.621093 4.094183 3.721086 3.278467 3.824663 16 C 1.605682 4.287759 4.096287 3.127116 3.319453 17 C 2.642135 5.824601 5.358428 3.844441 4.728795 18 O 3.714981 6.357504 5.758328 4.434019 5.562746 19 H 3.029492 3.297277 3.073297 3.392223 3.594863 20 H 2.151007 4.213366 4.652315 4.045388 2.631977 21 C 3.703973 5.473833 4.890809 4.124795 5.137985 22 O 4.877132 6.252468 5.573778 4.994361 6.163755 23 O 3.167243 6.737613 6.248807 4.439931 5.403581 11 12 13 14 15 11 H 0.000000 12 H 2.749160 0.000000 13 H 2.284200 1.803755 0.000000 14 H 4.245086 2.549519 2.413236 0.000000 15 C 4.915828 3.875284 4.573387 3.332959 0.000000 16 C 4.282543 2.623263 3.480705 2.175946 1.443483 17 C 5.675948 3.533916 4.469459 2.534392 2.326531 18 O 6.676677 4.765739 5.706957 3.743552 2.332595 19 H 4.635557 4.235649 4.746965 3.946555 1.082458 20 H 3.890034 2.050889 3.400657 2.773854 2.138236 21 C 6.311345 4.942211 5.766573 4.104784 1.431860 22 O 7.382355 6.148176 6.955102 5.266345 2.481007 23 O 6.186844 3.735464 4.633721 2.634290 3.530372 16 17 18 19 20 16 C 0.000000 17 C 1.545975 0.000000 18 O 2.397940 1.381301 0.000000 19 H 2.245901 3.384339 3.371498 0.000000 20 H 1.130457 2.182269 3.057387 2.712597 0.000000 21 C 2.356208 2.274273 1.430849 2.234901 3.051493 22 O 3.574606 3.375734 2.215023 2.961871 4.212792 23 O 2.525697 1.223846 2.245411 4.567195 2.941942 21 22 23 21 C 0.000000 22 O 1.224407 0.000000 23 O 3.424238 4.426981 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349781 0.259657 -1.419072 2 6 0 -2.172595 1.266399 -0.888913 3 6 0 -2.730907 1.141121 0.355286 4 6 0 -2.806749 -0.195620 1.036004 5 6 0 -2.036673 -1.301704 0.323086 6 6 0 -0.915113 -0.823073 -0.597611 7 1 0 -3.198357 2.005368 0.853135 8 1 0 -2.291995 2.202287 -1.460943 9 1 0 -0.922977 0.377301 -2.428433 10 1 0 -2.475222 -0.101782 2.106137 11 1 0 -3.900489 -0.476952 1.069341 12 1 0 -1.612295 -2.000605 1.092372 13 1 0 -2.753954 -1.900512 -0.300514 14 1 0 -0.520495 -1.695914 -1.191306 15 6 0 0.733574 0.989250 0.333758 16 6 0 0.318061 -0.393134 0.336546 17 6 0 1.637557 -1.130054 0.011091 18 8 0 2.695092 -0.242728 0.058666 19 1 0 0.071974 1.835350 0.468348 20 1 0 -0.029237 -0.724503 1.360025 21 6 0 2.158692 1.073496 0.223464 22 8 0 3.020259 1.943314 0.206360 23 8 0 1.861730 -2.305345 -0.246276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4224543 0.5874844 0.4767331 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.9501377174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.012626 -0.000574 -0.003585 Ang= 1.51 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) = -0.158299615301E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002593758 -0.005397631 -0.011487864 2 6 0.000573163 -0.005186385 0.003775692 3 6 0.001818848 0.017938389 0.006757625 4 6 0.000284994 -0.011254748 -0.014598448 5 6 0.003911160 -0.001249972 0.003493457 6 6 -0.006044286 0.007704460 0.013324570 7 1 0.000759614 0.001784277 0.002000728 8 1 0.000147071 -0.000196979 -0.000222476 9 1 -0.000228072 -0.000535798 -0.000726100 10 1 -0.001165532 -0.000398852 -0.002584039 11 1 -0.001757503 -0.000218365 0.000206067 12 1 0.000503495 0.000873777 0.000071316 13 1 0.000147237 -0.000201684 -0.000131733 14 1 -0.000069581 0.000280419 -0.000171863 15 6 -0.001974977 -0.004078354 0.009359883 16 6 -0.007577600 0.001786396 -0.002568547 17 6 0.007645160 -0.002276860 0.003241122 18 8 0.002114926 0.009464754 0.000789539 19 1 -0.001417214 -0.001148789 -0.001108348 20 1 -0.000252853 0.000290033 -0.001104576 21 6 0.002159963 -0.000981572 -0.008164142 22 8 -0.001556088 -0.004450895 0.000208200 23 8 -0.000615682 -0.002545618 -0.000360064 ------------------------------------------------------------------- Cartesian Forces: Max 0.017938389 RMS 0.004956923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017413586 RMS 0.002325298 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04214 -0.00659 0.00284 0.00643 0.00761 Eigenvalues --- 0.00922 0.01363 0.01457 0.01865 0.02021 Eigenvalues --- 0.02376 0.02493 0.02779 0.03001 0.03150 Eigenvalues --- 0.03299 0.03438 0.03634 0.03779 0.03963 Eigenvalues --- 0.04191 0.04437 0.04934 0.05092 0.05770 Eigenvalues --- 0.05945 0.06364 0.06710 0.07628 0.08321 Eigenvalues --- 0.09455 0.09632 0.09962 0.10035 0.11882 Eigenvalues --- 0.12130 0.13826 0.14141 0.19097 0.20462 Eigenvalues --- 0.23074 0.23715 0.25042 0.26711 0.30957 Eigenvalues --- 0.35473 0.37628 0.37989 0.39452 0.39590 Eigenvalues --- 0.39669 0.39720 0.40154 0.40479 0.40931 Eigenvalues --- 0.42141 0.43629 0.45029 0.49042 0.55916 Eigenvalues --- 0.60292 0.92447 0.93939 Eigenvectors required to have negative eigenvalues: R8 D71 D72 D34 D28 1 -0.45785 0.32770 0.32261 -0.29297 -0.27872 D31 R16 D57 D54 A33 1 -0.27831 -0.17985 0.15097 0.15028 -0.14230 RFO step: Lambda0=1.776373029D-05 Lambda=-6.68061424D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.06414025 RMS(Int)= 0.00484173 Iteration 2 RMS(Cart)= 0.00281096 RMS(Int)= 0.00126814 Iteration 3 RMS(Cart)= 0.00002759 RMS(Int)= 0.00126799 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00126799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65345 0.00106 0.00000 0.00633 0.00814 2.66159 R2 2.69645 0.01167 0.00000 0.07917 0.07906 2.77551 R3 2.08283 0.00061 0.00000 -0.00269 -0.00269 2.08014 R4 2.58792 -0.00235 0.00000 -0.00531 -0.00352 2.58440 R5 2.08501 0.00032 0.00000 0.00112 0.00112 2.08613 R6 2.83837 -0.01741 0.00000 -0.10952 -0.10953 2.72884 R7 2.08152 -0.00096 0.00000 0.00302 0.00302 2.08454 R8 6.55333 0.00062 0.00000 -0.16900 -0.17000 6.38333 R9 2.88125 -0.00178 0.00000 -0.00855 -0.00814 2.87312 R10 2.12449 -0.00122 0.00000 0.00120 0.00120 2.12569 R11 2.13508 -0.00159 0.00000 0.00236 0.00236 2.13743 R12 2.88743 0.00095 0.00000 0.01212 0.01245 2.89988 R13 2.12152 0.00016 0.00000 0.00017 0.00017 2.12169 R14 2.12284 0.00002 0.00000 0.00074 0.00074 2.12359 R15 2.12966 0.00033 0.00000 -0.00206 -0.00206 2.12760 R16 3.03430 -0.00066 0.00000 0.01521 0.01443 3.04872 R17 2.72779 -0.00058 0.00000 -0.00325 -0.00469 2.72310 R18 2.04555 0.00023 0.00000 0.00196 0.00196 2.04751 R19 2.70582 0.00001 0.00000 -0.01776 -0.01802 2.68780 R20 2.92147 -0.00841 0.00000 -0.05490 -0.05478 2.86669 R21 2.13625 -0.00113 0.00000 0.00170 0.00170 2.13795 R22 2.61028 -0.00023 0.00000 -0.01102 -0.01063 2.59965 R23 2.31273 -0.00251 0.00000 0.00137 0.00137 2.31410 R24 2.70391 0.00788 0.00000 0.05163 0.05189 2.75581 R25 2.31379 0.00358 0.00000 -0.00027 -0.00027 2.31352 A1 2.10039 -0.00394 0.00000 -0.03222 -0.03352 2.06687 A2 2.08996 0.00153 0.00000 0.01832 0.01892 2.10888 A3 2.08317 0.00243 0.00000 0.01228 0.01298 2.09614 A4 2.11337 0.00005 0.00000 -0.01595 -0.01577 2.09760 A5 2.06670 0.00002 0.00000 0.00775 0.00771 2.07441 A6 2.09961 -0.00004 0.00000 0.00710 0.00689 2.10650 A7 2.11035 0.00273 0.00000 0.02517 0.02315 2.13350 A8 2.10816 -0.00110 0.00000 -0.00602 -0.00449 2.10367 A9 1.14953 0.00095 0.00000 0.03745 0.03615 1.18568 A10 2.06237 -0.00164 0.00000 -0.01847 -0.01804 2.04434 A11 1.58508 0.00029 0.00000 0.04647 0.04640 1.63148 A12 2.05007 0.00012 0.00000 -0.08614 -0.08608 1.96398 A13 1.99129 0.00531 0.00000 0.02811 0.02816 2.01945 A14 1.92008 -0.00226 0.00000 -0.00599 -0.00598 1.91409 A15 1.85861 -0.00161 0.00000 -0.00016 -0.00006 1.85855 A16 1.93552 -0.00137 0.00000 -0.00273 -0.00352 1.93199 A17 1.89873 -0.00157 0.00000 -0.02215 -0.02150 1.87723 A18 1.85268 0.00123 0.00000 0.00081 0.00071 1.85339 A19 2.01002 -0.00312 0.00000 -0.01906 -0.01985 1.99016 A20 1.89878 0.00164 0.00000 0.02821 0.02784 1.92663 A21 1.90051 0.00033 0.00000 -0.00689 -0.00601 1.89450 A22 1.90757 0.00020 0.00000 -0.00546 -0.00512 1.90245 A23 1.87671 0.00175 0.00000 0.01125 0.01144 1.88815 A24 1.86493 -0.00066 0.00000 -0.00795 -0.00806 1.85687 A25 1.94012 -0.00117 0.00000 -0.01644 -0.01698 1.92315 A26 1.97260 0.00056 0.00000 -0.00565 -0.00511 1.96750 A27 1.94519 -0.00124 0.00000 -0.00595 -0.00550 1.93968 A28 1.90906 0.00071 0.00000 0.01312 0.01332 1.92238 A29 1.87240 0.00183 0.00000 0.02040 0.01887 1.89127 A30 1.81826 -0.00054 0.00000 -0.00279 -0.00216 1.81610 A31 1.32261 -0.00096 0.00000 0.01740 0.01697 1.33959 A32 0.86898 0.00134 0.00000 -0.06435 -0.06088 0.80810 A33 3.01676 -0.00136 0.00000 -0.02950 -0.02925 2.98751 A34 2.18021 0.00018 0.00000 -0.06205 -0.06382 2.11639 A35 1.92090 0.00213 0.00000 0.01345 0.01477 1.93567 A36 2.17963 -0.00235 0.00000 0.04286 0.03994 2.21957 A37 2.06733 0.00109 0.00000 0.03583 0.03367 2.10100 A38 1.98820 -0.00228 0.00000 -0.02449 -0.02161 1.96659 A39 1.78472 0.00016 0.00000 -0.02544 -0.02680 1.75792 A40 1.78278 0.00175 0.00000 0.00626 0.00551 1.78830 A41 1.95078 -0.00109 0.00000 -0.00054 0.00108 1.95186 A42 1.88923 0.00019 0.00000 0.00733 0.00706 1.89630 A43 1.91771 0.00079 0.00000 0.00525 0.00499 1.92269 A44 2.28944 0.00056 0.00000 0.00856 0.00869 2.29813 A45 2.07591 -0.00135 0.00000 -0.01380 -0.01366 2.06225 A46 1.88376 0.00083 0.00000 0.00168 0.00146 1.88522 A47 1.90484 -0.00545 0.00000 -0.03193 -0.03279 1.87205 A48 2.40867 -0.00019 0.00000 0.00831 0.00861 2.41728 A49 1.96936 0.00565 0.00000 0.02309 0.02344 1.99279 D1 -0.16434 -0.00010 0.00000 -0.06077 -0.06008 -0.22442 D2 2.88757 0.00026 0.00000 -0.07443 -0.07343 2.81415 D3 3.12712 -0.00050 0.00000 -0.04935 -0.04923 3.07789 D4 -0.10415 -0.00014 0.00000 -0.06301 -0.06258 -0.16673 D5 0.70028 -0.00083 0.00000 0.06636 0.06512 0.76540 D6 2.85479 -0.00037 0.00000 0.06686 0.06599 2.92078 D7 -1.38758 -0.00153 0.00000 0.05558 0.05629 -1.33129 D8 -2.59060 -0.00051 0.00000 0.05553 0.05490 -2.53569 D9 -0.43610 -0.00005 0.00000 0.05602 0.05578 -0.38032 D10 1.60473 -0.00121 0.00000 0.04474 0.04607 1.65080 D11 -0.29653 0.00045 0.00000 -0.01980 -0.01909 -0.31562 D12 2.91931 0.00076 0.00000 -0.03000 -0.02931 2.88999 D13 1.02150 -0.00014 0.00000 0.05345 0.05442 1.07592 D14 2.93642 0.00009 0.00000 -0.00589 -0.00551 2.93091 D15 -0.13093 0.00039 0.00000 -0.01609 -0.01573 -0.14666 D16 -2.02874 -0.00051 0.00000 0.06736 0.06800 -1.96073 D17 0.15278 -0.00027 0.00000 0.07962 0.08066 0.23344 D18 2.34071 0.00015 0.00000 0.09261 0.09283 2.43355 D19 -1.94201 -0.00038 0.00000 0.09053 0.09069 -1.85132 D20 -3.06115 -0.00055 0.00000 0.09002 0.09104 -2.97012 D21 -0.87322 -0.00014 0.00000 0.10301 0.10321 -0.77000 D22 1.12724 -0.00067 0.00000 0.10092 0.10107 1.22832 D23 -0.93085 -0.00079 0.00000 0.01097 0.01227 -0.91858 D24 1.25709 -0.00038 0.00000 0.02396 0.02445 1.28153 D25 -3.02564 -0.00091 0.00000 0.02188 0.02231 -3.00333 D26 -1.69122 -0.00312 0.00000 0.03170 0.02951 -1.66171 D27 1.60903 -0.00182 0.00000 0.14417 0.14614 1.75516 D28 0.84525 -0.00212 0.00000 0.12632 0.12475 0.97001 D29 0.46990 -0.00046 0.00000 0.02496 0.02403 0.49393 D30 -2.51304 0.00084 0.00000 0.13744 0.14066 -2.37238 D31 3.00637 0.00054 0.00000 0.11959 0.11927 3.12565 D32 2.61046 -0.00217 0.00000 0.00213 0.00092 2.61138 D33 -0.37249 -0.00086 0.00000 0.11461 0.11755 -0.25493 D34 -1.13626 -0.00116 0.00000 0.09676 0.09617 -1.04009 D35 0.39529 0.00106 0.00000 -0.05492 -0.05461 0.34068 D36 2.54311 0.00038 0.00000 -0.05361 -0.05404 2.48907 D37 -1.71356 0.00067 0.00000 -0.05139 -0.05168 -1.76524 D38 -1.78445 0.00108 0.00000 -0.06651 -0.06585 -1.85030 D39 0.36336 0.00039 0.00000 -0.06520 -0.06527 0.29808 D40 2.38988 0.00068 0.00000 -0.06298 -0.06292 2.32696 D41 2.46741 0.00129 0.00000 -0.05276 -0.05223 2.41518 D42 -1.66796 0.00061 0.00000 -0.05145 -0.05166 -1.71961 D43 0.35856 0.00090 0.00000 -0.04923 -0.04930 0.30926 D44 -0.79903 0.00080 0.00000 -0.00317 -0.00377 -0.80280 D45 -2.98944 0.00039 0.00000 0.00621 0.00524 -2.98420 D46 1.33167 -0.00025 0.00000 -0.00724 -0.00880 1.32287 D47 -2.94216 0.00073 0.00000 -0.02236 -0.02211 -2.96428 D48 1.15061 0.00032 0.00000 -0.01298 -0.01311 1.13750 D49 -0.81146 -0.00032 0.00000 -0.02643 -0.02715 -0.83861 D50 1.32275 0.00046 0.00000 -0.01622 -0.01609 1.30666 D51 -0.86766 0.00005 0.00000 -0.00684 -0.00708 -0.87474 D52 -2.82973 -0.00059 0.00000 -0.02029 -0.02112 -2.85085 D53 0.09911 0.00103 0.00000 0.07518 0.07341 0.17251 D54 -1.99765 -0.00032 0.00000 0.05839 0.05716 -1.94049 D55 2.25154 0.00042 0.00000 0.07643 0.07382 2.32536 D56 -2.02843 0.00203 0.00000 0.08575 0.08545 -1.94298 D57 2.15800 0.00068 0.00000 0.06896 0.06921 2.22721 D58 0.12400 0.00141 0.00000 0.08700 0.08587 0.20987 D59 2.23164 0.00069 0.00000 0.06338 0.06298 2.29462 D60 0.13488 -0.00066 0.00000 0.04659 0.04674 0.18162 D61 -1.89911 0.00007 0.00000 0.06463 0.06340 -1.83571 D62 0.73038 -0.00043 0.00000 -0.03741 -0.03808 0.69230 D63 2.93004 -0.00125 0.00000 -0.04079 -0.03932 2.89072 D64 -1.33696 -0.00055 0.00000 -0.02912 -0.02761 -1.36457 D65 0.87805 0.00097 0.00000 0.05263 0.04622 0.92427 D66 3.07771 0.00015 0.00000 0.04925 0.04498 3.12269 D67 -1.18929 0.00085 0.00000 0.06092 0.05669 -1.13260 D68 -2.33574 0.00034 0.00000 -0.02961 -0.03329 -2.36903 D69 -0.13608 -0.00048 0.00000 -0.03299 -0.03453 -0.17060 D70 1.88011 0.00022 0.00000 -0.02132 -0.02281 1.85729 D71 -2.44473 -0.00003 0.00000 -0.06751 -0.06813 -2.51286 D72 0.66618 0.00031 0.00000 -0.09278 -0.09289 0.57329 D73 0.06946 0.00063 0.00000 0.02494 0.02576 0.09522 D74 -3.10282 0.00097 0.00000 -0.00033 0.00101 -3.10181 D75 3.13888 0.00013 0.00000 -0.06256 -0.06491 3.07398 D76 -0.03339 0.00047 0.00000 -0.08783 -0.08966 -0.12305 D77 2.41437 0.00091 0.00000 0.06285 0.06183 2.47620 D78 -0.74521 0.00085 0.00000 0.06370 0.06298 -0.68223 D79 0.16396 -0.00032 0.00000 0.02842 0.02905 0.19301 D80 -2.99562 -0.00038 0.00000 0.02927 0.03020 -2.96542 D81 -1.89661 -0.00002 0.00000 0.02291 0.02207 -1.87454 D82 1.22700 -0.00008 0.00000 0.02376 0.02322 1.25021 D83 -0.12851 0.00076 0.00000 -0.01443 -0.01458 -0.14309 D84 3.02855 0.00080 0.00000 -0.01539 -0.01578 3.01277 D85 0.04078 -0.00106 0.00000 -0.00687 -0.00732 0.03346 D86 -3.07854 -0.00125 0.00000 0.01148 0.01066 -3.06788 Item Value Threshold Converged? Maximum Force 0.017414 0.000450 NO RMS Force 0.002325 0.000300 NO Maximum Displacement 0.296819 0.001800 NO RMS Displacement 0.063716 0.001200 NO Predicted change in Energy=-3.527562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.713720 0.185477 -1.154564 2 6 0 2.256816 -1.067325 -0.809196 3 6 0 2.428677 -1.403485 0.505262 4 6 0 2.440952 -0.415068 1.557938 5 6 0 1.942074 0.967755 1.169992 6 6 0 1.080539 0.987727 -0.099735 7 1 0 2.624882 -2.449573 0.795122 8 1 0 2.446715 -1.804375 -1.608795 9 1 0 1.625936 0.491131 -2.208389 10 1 0 1.877659 -0.805066 2.450085 11 1 0 3.518083 -0.309434 1.886534 12 1 0 1.359620 1.424505 2.014202 13 1 0 2.831061 1.634086 1.001091 14 1 0 0.885011 2.049546 -0.418964 15 6 0 -0.817887 -0.857197 -0.250841 16 6 0 -0.381499 0.413936 0.269039 17 6 0 -1.500221 1.344459 -0.159729 18 8 0 -2.568921 0.616373 -0.629043 19 1 0 -0.218358 -1.751140 -0.126798 20 1 0 -0.327206 0.410107 1.399084 21 6 0 -2.156877 -0.779277 -0.724169 22 8 0 -3.002183 -1.519670 -1.210061 23 8 0 -1.597330 2.564981 -0.138177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408454 0.000000 3 C 2.406447 1.367604 0.000000 4 C 2.871792 2.462249 1.444038 0.000000 5 C 2.463263 2.856185 2.510264 1.520388 0.000000 6 C 1.468737 2.471882 2.810942 2.562506 1.534551 7 H 3.402202 2.149399 1.103093 2.180580 3.504979 8 H 2.168667 1.103931 2.151807 3.458093 3.957401 9 H 1.100762 2.187358 3.405564 3.958619 3.426451 10 H 3.741863 3.291724 2.108094 1.124865 2.187620 11 H 3.570566 3.071181 2.071634 1.131082 2.151383 12 H 3.420769 3.871144 3.378951 2.182082 1.122749 13 H 2.827325 3.302198 3.103965 2.159004 1.123754 14 H 2.168553 3.427684 3.893652 3.521849 2.193726 15 C 2.883213 3.132046 3.377914 3.753291 3.600916 16 C 2.543381 3.212076 3.354983 3.211657 2.552924 17 C 3.558421 4.511523 4.840419 4.645337 3.709375 18 O 4.336227 5.114199 5.508400 5.562876 4.869197 19 H 2.922279 2.657020 2.743566 3.419847 3.706956 20 H 3.276730 3.706275 3.418030 2.892896 2.347997 21 C 4.012170 4.423899 4.788365 5.145939 4.841628 22 O 5.015013 5.293617 5.696496 6.205617 6.024750 23 O 4.202160 5.338385 5.689594 5.297662 4.097539 6 7 8 9 10 6 C 0.000000 7 H 3.873086 0.000000 8 H 3.455363 2.495363 0.000000 9 H 2.233940 4.320499 2.510486 0.000000 10 H 3.217311 2.449826 4.218642 4.841990 0.000000 11 H 3.401399 2.563042 3.949684 4.581432 1.803949 12 H 2.176555 4.253883 4.973284 4.332711 2.330095 13 H 2.166546 4.094044 4.333848 3.613783 2.992995 14 H 1.125876 4.974256 4.325197 2.485894 4.167205 15 C 2.651528 3.934763 3.660439 3.409142 3.816240 16 C 1.613315 4.185065 4.055362 3.189578 3.368489 17 C 2.605989 5.685322 5.252928 3.833802 4.779294 18 O 3.706296 6.197085 5.654781 4.484066 5.592279 19 H 3.031380 3.069488 3.049879 3.572425 3.453790 20 H 2.135849 4.154198 4.652516 4.103071 2.728127 21 C 3.740733 5.288038 4.798588 4.257525 5.133618 22 O 4.918179 6.045604 5.470880 5.143877 6.141676 23 O 3.108085 6.621471 6.132561 4.356154 5.489250 11 12 13 14 15 11 H 0.000000 12 H 2.771607 0.000000 13 H 2.243497 1.798738 0.000000 14 H 4.220566 2.556605 2.444641 0.000000 15 C 4.865085 3.883055 4.592237 3.373022 0.000000 16 C 4.283258 2.664271 3.513574 2.180050 1.441003 17 C 5.666209 3.593198 4.493483 2.500737 2.306766 18 O 6.651080 4.803463 5.731744 3.745366 2.319605 19 H 4.482523 4.142296 4.693702 3.968375 1.083493 20 H 3.942283 2.062221 3.410451 2.731763 2.137540 21 C 6.264319 4.972030 5.803478 4.165150 1.422324 22 O 7.318978 6.171658 6.990143 5.336236 2.475908 23 O 6.207187 3.831055 4.666385 2.550791 3.511627 16 17 18 19 20 16 C 0.000000 17 C 1.516988 0.000000 18 O 2.373257 1.375677 0.000000 19 H 2.207002 3.350671 3.373799 0.000000 20 H 1.131354 2.163070 3.030038 2.647858 0.000000 21 C 2.358429 2.293479 1.458310 2.249273 3.044755 22 O 3.576948 3.400342 2.255655 2.996117 4.205612 23 O 2.504210 1.224569 2.232042 4.531071 2.935961 21 22 23 21 C 0.000000 22 O 1.224262 0.000000 23 O 3.441009 4.450497 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365335 0.141174 -1.462726 2 6 0 -2.106602 1.230192 -0.964423 3 6 0 -2.632193 1.184388 0.297320 4 6 0 -2.798944 -0.055902 1.017821 5 6 0 -2.075970 -1.259616 0.434759 6 6 0 -0.930633 -0.898235 -0.520466 7 1 0 -3.003690 2.102339 0.783292 8 1 0 -2.170383 2.152111 -1.568294 9 1 0 -0.988287 0.141418 -2.496898 10 1 0 -2.517892 0.092328 2.096876 11 1 0 -3.906374 -0.285835 1.009060 12 1 0 -1.674805 -1.910825 1.256684 13 1 0 -2.819915 -1.884256 -0.130211 14 1 0 -0.550871 -1.823218 -1.037946 15 6 0 0.739595 0.982216 0.319080 16 6 0 0.325794 -0.397517 0.358999 17 6 0 1.607925 -1.133759 0.019378 18 8 0 2.675928 -0.267405 0.055208 19 1 0 0.036657 1.785621 0.504487 20 1 0 -0.005785 -0.707532 1.395294 21 6 0 2.154448 1.084961 0.215934 22 8 0 3.010053 1.959871 0.180035 23 8 0 1.825623 -2.308662 -0.248543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4085107 0.5954878 0.4828059 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.5603581696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999772 0.020628 -0.000149 0.005595 Ang= 2.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.127934007006E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010834825 0.005694258 0.015207965 2 6 -0.004297333 0.004266348 -0.006326445 3 6 0.002572356 -0.016450150 -0.018986766 4 6 0.000175212 0.017271217 0.020278910 5 6 -0.003461612 0.002563076 -0.006222783 6 6 0.006231684 -0.012934268 -0.009398388 7 1 0.001880846 -0.001050084 -0.000267415 8 1 0.000635331 0.000865929 0.000055792 9 1 -0.000936129 -0.000175253 0.001072450 10 1 -0.001728806 0.000737217 0.000862910 11 1 0.000589285 -0.000663656 0.002981764 12 1 0.000486615 -0.001330991 0.000292675 13 1 -0.000872709 0.000285383 -0.001321182 14 1 0.001832263 -0.000763232 0.000159806 15 6 0.009124410 -0.012975342 0.015195956 16 6 0.014207879 0.006466000 0.002733310 17 6 -0.005382638 0.005330725 -0.000275245 18 8 -0.004130789 -0.008990146 -0.005016508 19 1 -0.004291710 -0.004086720 -0.003943735 20 1 -0.001067105 -0.000760779 -0.000006602 21 6 -0.000102788 0.011958480 -0.010532241 22 8 -0.000685497 0.002650310 0.003078446 23 8 0.000056059 0.002091679 0.000377327 ------------------------------------------------------------------- Cartesian Forces: Max 0.020278910 RMS 0.007049880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025707572 RMS 0.003253830 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 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 --- -0.04324 -0.01289 0.00276 0.00645 0.00775 Eigenvalues --- 0.00932 0.01380 0.01492 0.01915 0.02098 Eigenvalues --- 0.02464 0.02518 0.02796 0.03002 0.03174 Eigenvalues --- 0.03435 0.03622 0.03644 0.03948 0.04105 Eigenvalues --- 0.04364 0.04624 0.04968 0.05302 0.05876 Eigenvalues --- 0.05974 0.06400 0.06707 0.07708 0.08356 Eigenvalues --- 0.09468 0.09663 0.09964 0.10135 0.11978 Eigenvalues --- 0.12367 0.13903 0.14180 0.19478 0.20633 Eigenvalues --- 0.23507 0.25050 0.26419 0.28148 0.31060 Eigenvalues --- 0.35625 0.37658 0.38008 0.39462 0.39594 Eigenvalues --- 0.39671 0.39752 0.40195 0.40506 0.40995 Eigenvalues --- 0.42235 0.43685 0.45119 0.49217 0.55968 Eigenvalues --- 0.60748 0.92515 0.93940 Eigenvectors required to have negative eigenvalues: R8 D71 D72 D34 D31 1 0.52025 -0.29071 -0.28015 0.24857 0.23342 D28 R16 D57 D54 D60 1 0.22214 0.17780 -0.17039 -0.16692 -0.15216 RFO step: Lambda0=5.880196643D-04 Lambda=-1.34930610D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.782 Iteration 1 RMS(Cart)= 0.04609545 RMS(Int)= 0.00456421 Iteration 2 RMS(Cart)= 0.00300686 RMS(Int)= 0.00131326 Iteration 3 RMS(Cart)= 0.00002395 RMS(Int)= 0.00131319 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00131319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66159 -0.00130 0.00000 0.00704 0.00707 2.66866 R2 2.77551 -0.01669 0.00000 -0.09797 -0.09825 2.67726 R3 2.08014 -0.00100 0.00000 0.00143 0.00143 2.08157 R4 2.58440 0.00384 0.00000 0.00602 0.00637 2.59076 R5 2.08613 -0.00051 0.00000 -0.00023 -0.00023 2.08590 R6 2.72884 0.02571 0.00000 0.10989 0.10976 2.83860 R7 2.08454 0.00126 0.00000 -0.00341 -0.00341 2.08113 R8 6.38333 -0.00372 0.00000 -0.13750 -0.13837 6.24496 R9 2.87312 0.00120 0.00000 -0.01338 -0.01271 2.86040 R10 2.12569 0.00129 0.00000 -0.00181 -0.00181 2.12387 R11 2.13743 0.00137 0.00000 -0.00088 -0.00088 2.13656 R12 2.89988 -0.00383 0.00000 -0.02168 -0.02097 2.87891 R13 2.12169 -0.00057 0.00000 0.00043 0.00043 2.12211 R14 2.12359 -0.00032 0.00000 0.00136 0.00136 2.12494 R15 2.12760 -0.00108 0.00000 0.00518 0.00518 2.13278 R16 3.04872 -0.00651 0.00000 -0.00172 -0.00142 3.04731 R17 2.72310 0.00460 0.00000 -0.00219 -0.00170 2.72140 R18 2.04751 0.00055 0.00000 0.00202 0.00202 2.04953 R19 2.68780 0.00541 0.00000 0.03641 0.03604 2.72385 R20 2.86669 0.00970 0.00000 0.04385 0.04377 2.91046 R21 2.13795 -0.00006 0.00000 -0.00184 -0.00184 2.13611 R22 2.59965 0.00492 0.00000 0.01739 0.01771 2.61736 R23 2.31410 0.00209 0.00000 -0.00235 -0.00235 2.31175 R24 2.75581 -0.00563 0.00000 -0.02434 -0.02443 2.73138 R25 2.31352 -0.00235 0.00000 0.00031 0.00031 2.31382 A1 2.06687 0.00667 0.00000 0.01262 0.01216 2.07903 A2 2.10888 -0.00266 0.00000 -0.01157 -0.01160 2.09728 A3 2.09614 -0.00382 0.00000 0.00285 0.00299 2.09914 A4 2.09760 -0.00158 0.00000 0.00389 0.00423 2.10183 A5 2.07441 0.00048 0.00000 -0.00453 -0.00492 2.06949 A6 2.10650 0.00109 0.00000 -0.00236 -0.00284 2.10366 A7 2.13350 -0.00353 0.00000 -0.04434 -0.04468 2.08882 A8 2.10367 0.00217 0.00000 0.02869 0.02764 2.13131 A9 1.18568 -0.00379 0.00000 -0.01053 -0.00905 1.17663 A10 2.04434 0.00146 0.00000 0.01671 0.01796 2.06230 A11 1.63148 -0.00056 0.00000 0.03710 0.03695 1.66843 A12 1.96398 0.00172 0.00000 -0.05995 -0.05959 1.90440 A13 2.01945 -0.00661 0.00000 -0.01663 -0.01773 2.00171 A14 1.91409 0.00288 0.00000 0.00136 0.00172 1.91581 A15 1.85855 0.00233 0.00000 -0.01277 -0.01229 1.84627 A16 1.93199 0.00155 0.00000 0.00534 0.00587 1.93787 A17 1.87723 0.00167 0.00000 0.02306 0.02296 1.90019 A18 1.85339 -0.00146 0.00000 0.00081 0.00049 1.85388 A19 1.99016 0.00375 0.00000 0.01259 0.01289 2.00305 A20 1.92663 -0.00196 0.00000 -0.01380 -0.01358 1.91305 A21 1.89450 -0.00023 0.00000 0.01109 0.01075 1.90525 A22 1.90245 -0.00060 0.00000 0.00567 0.00561 1.90806 A23 1.88815 -0.00201 0.00000 -0.01816 -0.01830 1.86985 A24 1.85687 0.00088 0.00000 0.00183 0.00191 1.85878 A25 1.92315 0.00319 0.00000 0.01179 0.01113 1.93428 A26 1.96750 -0.00080 0.00000 -0.00056 -0.00054 1.96696 A27 1.93968 -0.00148 0.00000 -0.02743 -0.02659 1.91310 A28 1.92238 -0.00188 0.00000 -0.01740 -0.01718 1.90519 A29 1.89127 0.00019 0.00000 0.02892 0.02886 1.92013 A30 1.81610 0.00058 0.00000 0.00512 0.00483 1.82093 A31 1.33959 0.00144 0.00000 0.02573 0.02556 1.36514 A32 0.80810 0.00417 0.00000 0.08533 0.08329 0.89139 A33 2.98751 0.00035 0.00000 -0.01199 -0.01432 2.97319 A34 2.11639 0.00578 0.00000 0.09198 0.08656 2.20295 A35 1.93567 -0.00187 0.00000 -0.00013 0.00044 1.93611 A36 2.21957 -0.00387 0.00000 -0.10665 -0.10686 2.11271 A37 2.10100 -0.00146 0.00000 0.00522 0.00514 2.10614 A38 1.96659 0.00240 0.00000 0.02589 0.02769 1.99428 A39 1.75792 0.00086 0.00000 -0.01140 -0.01187 1.74605 A40 1.78830 -0.00170 0.00000 -0.01031 -0.01084 1.77745 A41 1.95186 0.00043 0.00000 -0.00720 -0.00703 1.94482 A42 1.89630 -0.00035 0.00000 -0.00217 -0.00347 1.89283 A43 1.92269 -0.00056 0.00000 0.00128 0.00105 1.92374 A44 2.29813 -0.00011 0.00000 0.00102 0.00091 2.29905 A45 2.06225 0.00068 0.00000 -0.00185 -0.00194 2.06031 A46 1.88522 0.00006 0.00000 0.00140 0.00153 1.88676 A47 1.87205 0.00415 0.00000 0.00815 0.00741 1.87946 A48 2.41728 0.00059 0.00000 -0.00289 -0.00276 2.41452 A49 1.99279 -0.00472 0.00000 -0.00382 -0.00373 1.98906 D1 -0.22442 0.00150 0.00000 0.00512 0.00583 -0.21859 D2 2.81415 0.00136 0.00000 -0.02797 -0.02772 2.78642 D3 3.07789 0.00056 0.00000 -0.02271 -0.02189 3.05600 D4 -0.16673 0.00043 0.00000 -0.05581 -0.05544 -0.22217 D5 0.76540 -0.00037 0.00000 0.02801 0.02828 0.79369 D6 2.92078 -0.00101 0.00000 0.01377 0.01382 2.93460 D7 -1.33129 -0.00176 0.00000 0.00178 0.00230 -1.32899 D8 -2.53569 0.00066 0.00000 0.05426 0.05465 -2.48105 D9 -0.38032 0.00002 0.00000 0.04002 0.04018 -0.34014 D10 1.65080 -0.00073 0.00000 0.02803 0.02866 1.67945 D11 -0.31562 0.00111 0.00000 -0.04430 -0.04425 -0.35987 D12 2.88999 -0.00093 0.00000 -0.06508 -0.06577 2.82423 D13 1.07592 -0.00046 0.00000 0.01952 0.01921 1.09513 D14 2.93091 0.00128 0.00000 -0.01047 -0.00992 2.92099 D15 -0.14666 -0.00075 0.00000 -0.03125 -0.03144 -0.17810 D16 -1.96073 -0.00029 0.00000 0.05335 0.05353 -1.90720 D17 0.23344 -0.00290 0.00000 0.05771 0.05664 0.29008 D18 2.43355 -0.00357 0.00000 0.05299 0.05215 2.48569 D19 -1.85132 -0.00265 0.00000 0.04785 0.04711 -1.80421 D20 -2.97012 -0.00090 0.00000 0.07835 0.07776 -2.89235 D21 -0.77000 -0.00156 0.00000 0.07362 0.07327 -0.69673 D22 1.22832 -0.00064 0.00000 0.06848 0.06823 1.29655 D23 -0.91858 0.00127 0.00000 0.03626 0.03667 -0.88190 D24 1.28153 0.00060 0.00000 0.03153 0.03218 1.31371 D25 -3.00333 0.00152 0.00000 0.02640 0.02714 -2.97619 D26 -1.66171 0.00274 0.00000 0.04239 0.04363 -1.61808 D27 1.75516 0.00090 0.00000 0.10583 0.10344 1.85860 D28 0.97001 0.00102 0.00000 0.23694 0.23689 1.20690 D29 0.49393 -0.00015 0.00000 -0.02072 -0.01979 0.47414 D30 -2.37238 -0.00198 0.00000 0.04272 0.04002 -2.33236 D31 3.12565 -0.00186 0.00000 0.17383 0.17347 -2.98406 D32 2.61138 0.00177 0.00000 -0.00186 -0.00095 2.61042 D33 -0.25493 -0.00006 0.00000 0.06158 0.05885 -0.19608 D34 -1.04009 0.00006 0.00000 0.19270 0.19231 -0.84778 D35 0.34068 0.00009 0.00000 -0.04398 -0.04395 0.29673 D36 2.48907 0.00053 0.00000 -0.03795 -0.03770 2.45137 D37 -1.76524 0.00037 0.00000 -0.03701 -0.03684 -1.80208 D38 -1.85030 0.00015 0.00000 -0.03702 -0.03707 -1.88738 D39 0.29808 0.00059 0.00000 -0.03099 -0.03082 0.26726 D40 2.32696 0.00043 0.00000 -0.03005 -0.02996 2.29700 D41 2.41518 0.00012 0.00000 -0.05398 -0.05436 2.36082 D42 -1.71961 0.00057 0.00000 -0.04795 -0.04811 -1.76773 D43 0.30926 0.00040 0.00000 -0.04701 -0.04725 0.26201 D44 -0.80280 -0.00016 0.00000 -0.00918 -0.00901 -0.81180 D45 -2.98420 -0.00007 0.00000 -0.00450 -0.00396 -2.98816 D46 1.32287 0.00012 0.00000 -0.01722 -0.01613 1.30674 D47 -2.96428 0.00019 0.00000 -0.00448 -0.00483 -2.96910 D48 1.13750 0.00028 0.00000 0.00020 0.00022 1.13773 D49 -0.83861 0.00047 0.00000 -0.01252 -0.01195 -0.85055 D50 1.30666 0.00054 0.00000 0.00011 -0.00020 1.30646 D51 -0.87474 0.00063 0.00000 0.00479 0.00485 -0.86990 D52 -2.85085 0.00082 0.00000 -0.00793 -0.00732 -2.85818 D53 0.17251 0.00051 0.00000 0.04835 0.04859 0.22111 D54 -1.94049 0.00193 0.00000 0.03449 0.03333 -1.90716 D55 2.32536 0.00088 0.00000 0.03270 0.03274 2.35810 D56 -1.94298 -0.00266 0.00000 0.03192 0.03293 -1.91005 D57 2.22721 -0.00123 0.00000 0.01805 0.01766 2.24487 D58 0.20987 -0.00229 0.00000 0.01626 0.01707 0.22694 D59 2.29462 -0.00088 0.00000 0.03621 0.03693 2.33156 D60 0.18162 0.00055 0.00000 0.02235 0.02167 0.20329 D61 -1.83571 -0.00051 0.00000 0.02056 0.02108 -1.81463 D62 0.69230 -0.00013 0.00000 -0.01931 -0.01994 0.67236 D63 2.89072 0.00059 0.00000 0.01025 0.01168 2.90240 D64 -1.36457 -0.00058 0.00000 -0.00118 -0.00128 -1.36584 D65 0.92427 0.00010 0.00000 0.06619 0.07077 0.99504 D66 3.12269 0.00082 0.00000 0.09576 0.10239 -3.05810 D67 -1.13260 -0.00034 0.00000 0.08432 0.08943 -1.04316 D68 -2.36903 -0.00013 0.00000 -0.04109 -0.04431 -2.41334 D69 -0.17060 0.00059 0.00000 -0.01153 -0.01269 -0.18329 D70 1.85729 -0.00057 0.00000 -0.02296 -0.02565 1.83165 D71 -2.51286 0.00150 0.00000 -0.17442 -0.17256 -2.68542 D72 0.57329 0.00201 0.00000 -0.13695 -0.13754 0.43575 D73 0.09522 -0.00009 0.00000 0.02753 0.02854 0.12376 D74 -3.10181 0.00042 0.00000 0.06500 0.06356 -3.03826 D75 3.07398 0.00072 0.00000 -0.06531 -0.05950 3.01448 D76 -0.12305 0.00123 0.00000 -0.02784 -0.02448 -0.14754 D77 2.47620 -0.00197 0.00000 0.00872 0.01102 2.48722 D78 -0.68223 -0.00141 0.00000 0.04234 0.04295 -0.63928 D79 0.19301 -0.00042 0.00000 -0.00714 -0.00574 0.18727 D80 -2.96542 0.00014 0.00000 0.02649 0.02620 -2.93922 D81 -1.87454 0.00011 0.00000 0.00721 0.00908 -1.86546 D82 1.25021 0.00066 0.00000 0.04083 0.04102 1.29124 D83 -0.14309 0.00021 0.00000 0.02304 0.02217 -0.12092 D84 3.01277 -0.00025 0.00000 -0.00547 -0.00486 3.00791 D85 0.03346 0.00003 0.00000 -0.02989 -0.02980 0.00365 D86 -3.06788 -0.00045 0.00000 -0.05702 -0.05521 -3.12309 Item Value Threshold Converged? Maximum Force 0.025708 0.000450 NO RMS Force 0.003254 0.000300 NO Maximum Displacement 0.233906 0.001800 NO RMS Displacement 0.046451 0.001200 NO Predicted change in Energy=-6.803397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.702853 0.233297 -1.110074 2 6 0 2.221208 -1.045124 -0.808016 3 6 0 2.385918 -1.437348 0.495286 4 6 0 2.467577 -0.400756 1.579342 5 6 0 1.970034 0.971970 1.180292 6 6 0 1.108847 0.998324 -0.076119 7 1 0 2.501104 -2.495431 0.778167 8 1 0 2.365852 -1.764485 -1.632632 9 1 0 1.647508 0.575228 -2.155715 10 1 0 1.937820 -0.770135 2.499167 11 1 0 3.562098 -0.327711 1.853171 12 1 0 1.398178 1.427987 2.032408 13 1 0 2.851833 1.643749 0.991672 14 1 0 0.926224 2.070489 -0.377592 15 6 0 -0.777471 -0.858927 -0.265889 16 6 0 -0.360557 0.419460 0.249668 17 6 0 -1.515195 1.333721 -0.200888 18 8 0 -2.569282 0.573223 -0.679327 19 1 0 -0.277394 -1.808083 -0.106827 20 1 0 -0.325639 0.417672 1.379507 21 6 0 -2.139245 -0.805569 -0.735307 22 8 0 -2.989078 -1.574473 -1.166329 23 8 0 -1.631926 2.551395 -0.214074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412194 0.000000 3 C 2.415536 1.370973 0.000000 4 C 2.867016 2.485033 1.502121 0.000000 5 C 2.421322 2.843436 2.539095 1.513660 0.000000 6 C 1.416747 2.438996 2.808899 2.558148 1.523452 7 H 3.413008 2.167421 1.101286 2.242916 3.530809 8 H 2.168817 1.103808 2.153011 3.490971 3.944287 9 H 1.101520 2.184254 3.409328 3.946607 3.374963 10 H 3.753492 3.330674 2.159051 1.123905 2.185268 11 H 3.542928 3.065059 2.111526 1.130617 2.162546 12 H 3.375693 3.855083 3.398311 2.166375 1.122974 13 H 2.779723 3.296453 3.155413 2.161714 1.124471 14 H 2.124843 3.401367 3.898403 3.508905 2.173313 15 C 2.838593 3.052973 3.304692 3.761002 3.604498 16 C 2.478148 3.151066 3.324333 3.230964 2.569627 17 C 3.520424 4.470819 4.835511 4.694689 3.766344 18 O 4.307230 5.058103 5.475045 5.605369 4.921643 19 H 3.015811 2.704955 2.755579 3.515480 3.799513 20 H 3.216643 3.662166 3.402276 2.917501 2.370031 21 C 3.997675 4.367633 4.731871 5.171487 4.869839 22 O 5.028461 5.249351 5.627642 6.220242 6.048454 23 O 4.158984 5.304183 5.705816 5.360733 4.172883 6 7 8 9 10 6 C 0.000000 7 H 3.856749 0.000000 8 H 3.411144 2.522802 0.000000 9 H 2.189495 4.331887 2.502776 0.000000 10 H 3.232142 2.501155 4.271265 4.854092 0.000000 11 H 3.391013 2.642035 3.955521 4.533445 1.803145 12 H 2.171223 4.264127 4.955884 4.281325 2.311020 13 H 2.143537 4.159496 4.328880 3.535277 2.989113 14 H 1.128616 4.966252 4.284236 2.432649 4.167519 15 C 2.653976 3.810152 3.545208 3.392457 3.876368 16 C 1.612566 4.118861 3.968120 3.137269 3.428982 17 C 2.648331 5.634858 5.168297 3.794648 4.862080 18 O 3.751427 6.103257 5.543394 4.467778 5.676390 19 H 3.130260 2.995950 3.052331 3.685561 3.574313 20 H 2.124560 4.103445 4.591178 4.051658 2.790657 21 C 3.773415 5.165179 4.692611 4.273599 5.204376 22 O 4.959923 5.896722 5.378552 5.205577 6.193315 23 O 3.153236 6.598253 6.051558 4.293005 5.580082 11 12 13 14 15 11 H 0.000000 12 H 2.792338 0.000000 13 H 2.265681 1.800777 0.000000 14 H 4.204225 2.538435 2.401034 0.000000 15 C 4.858443 3.904561 4.584397 3.390653 0.000000 16 C 4.303105 2.699711 3.516945 2.185213 1.440101 17 C 5.723498 3.672090 4.537538 2.556282 2.314339 18 O 6.694703 4.881072 5.772933 3.814631 2.330787 19 H 4.557937 4.225638 4.786847 4.070053 1.084563 20 H 3.986785 2.102038 3.427829 2.717787 2.131006 21 C 6.279640 5.016212 5.821724 4.218621 1.441397 22 O 7.320499 6.204411 7.009292 5.407166 2.492791 23 O 6.288135 3.935767 4.730935 2.608091 3.516116 16 17 18 19 20 16 C 0.000000 17 C 1.540150 0.000000 18 O 2.401070 1.385049 0.000000 19 H 2.257422 3.378155 3.354270 0.000000 20 H 1.130380 2.179872 3.049086 2.676845 0.000000 21 C 2.373731 2.291638 1.445384 2.206017 3.042683 22 O 3.590257 3.400295 2.241875 2.920677 4.188536 23 O 2.525189 1.223327 2.237914 4.566323 2.966254 21 22 23 21 C 0.000000 22 O 1.224423 0.000000 23 O 3.434860 4.446509 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349565 0.051093 -1.437703 2 6 0 -2.045060 1.202068 -1.006617 3 6 0 -2.574947 1.260672 0.256456 4 6 0 -2.835310 -0.010315 1.013536 5 6 0 -2.126116 -1.229746 0.464722 6 6 0 -0.972459 -0.924756 -0.482359 7 1 0 -2.857144 2.214410 0.729297 8 1 0 -2.039442 2.095817 -1.654362 9 1 0 -0.995770 -0.024578 -2.478110 10 1 0 -2.596521 0.139584 2.101503 11 1 0 -3.951688 -0.179560 0.955642 12 1 0 -1.752427 -1.862425 1.313925 13 1 0 -2.863196 -1.860866 -0.103464 14 1 0 -0.619303 -1.885664 -0.957450 15 6 0 0.717502 0.976973 0.273318 16 6 0 0.303274 -0.399976 0.352794 17 6 0 1.614999 -1.143258 0.038195 18 8 0 2.680914 -0.258917 0.049363 19 1 0 0.107047 1.844008 0.501074 20 1 0 -0.020770 -0.673968 1.400497 21 6 0 2.152999 1.078996 0.192288 22 8 0 3.009473 1.954016 0.194196 23 8 0 1.844278 -2.317257 -0.218101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4070515 0.5962878 0.4822376 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.3438529908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.012408 0.002318 0.003714 Ang= 1.51 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) = -0.112665089579E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014450268 -0.017282274 -0.019580201 2 6 -0.003836812 -0.002993230 0.001728664 3 6 0.000600533 0.019125959 0.004653962 4 6 0.001530007 -0.017907375 -0.009056749 5 6 -0.001813388 0.003398166 0.003791457 6 6 -0.013594308 0.014624970 0.009994100 7 1 0.003239194 0.002075080 0.000228074 8 1 0.000936543 0.000916494 -0.000040501 9 1 -0.001649966 -0.001707382 -0.000914765 10 1 -0.001391350 0.000068776 -0.001762040 11 1 -0.001480845 -0.000283252 0.000989639 12 1 -0.000163259 -0.000359979 0.000248971 13 1 0.000137533 -0.000219700 0.000076163 14 1 -0.001229374 0.000106103 0.001104589 15 6 -0.010931435 -0.014509552 0.013070307 16 6 -0.005350241 0.004386663 0.002154257 17 6 0.002742625 -0.004566089 -0.003251764 18 8 0.004090725 -0.000733996 0.000981380 19 1 0.002733728 0.001334069 -0.002198691 20 1 -0.000528395 0.000291397 0.000613110 21 6 0.009276944 0.012792964 -0.006895351 22 8 0.001990407 0.001733319 0.002340187 23 8 0.000240865 -0.000291133 0.001725202 ------------------------------------------------------------------- Cartesian Forces: Max 0.019580201 RMS 0.006821501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024452912 RMS 0.002966860 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04504 -0.00613 0.00272 0.00646 0.00766 Eigenvalues --- 0.00937 0.01381 0.01493 0.01931 0.02152 Eigenvalues --- 0.02464 0.02521 0.02776 0.02999 0.03201 Eigenvalues --- 0.03438 0.03632 0.03719 0.03988 0.04254 Eigenvalues --- 0.04444 0.04689 0.05060 0.05516 0.05966 Eigenvalues --- 0.05986 0.06527 0.06719 0.07740 0.08462 Eigenvalues --- 0.09513 0.09698 0.09991 0.10252 0.12070 Eigenvalues --- 0.13323 0.13998 0.14380 0.20036 0.20859 Eigenvalues --- 0.23532 0.25160 0.26441 0.30587 0.32376 Eigenvalues --- 0.35846 0.37687 0.38050 0.39464 0.39601 Eigenvalues --- 0.39671 0.39898 0.40285 0.40544 0.41076 Eigenvalues --- 0.42583 0.43766 0.45137 0.49330 0.56068 Eigenvalues --- 0.60774 0.92518 0.94005 Eigenvectors required to have negative eigenvalues: R8 D71 D72 D34 D31 1 -0.51454 0.30325 0.29020 -0.25798 -0.24750 D28 R16 D57 D54 A33 1 -0.23258 -0.17592 0.17049 0.16595 -0.15614 RFO step: Lambda0=2.267212458D-05 Lambda=-7.11124961D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06213778 RMS(Int)= 0.00608564 Iteration 2 RMS(Cart)= 0.00684510 RMS(Int)= 0.00130288 Iteration 3 RMS(Cart)= 0.00007636 RMS(Int)= 0.00130111 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00130111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66866 -0.00420 0.00000 -0.00664 -0.00510 2.66356 R2 2.67726 0.02445 0.00000 0.03717 0.03705 2.71431 R3 2.08157 0.00042 0.00000 0.00039 0.00039 2.08196 R4 2.59076 -0.00001 0.00000 -0.00797 -0.00620 2.58456 R5 2.08590 -0.00044 0.00000 -0.00032 -0.00032 2.08557 R6 2.83860 -0.01495 0.00000 -0.03497 -0.03507 2.80352 R7 2.08113 -0.00160 0.00000 0.00161 0.00161 2.08274 R8 6.24496 -0.00139 0.00000 0.22907 0.22645 6.47141 R9 2.86040 0.00528 0.00000 0.00555 0.00692 2.86732 R10 2.12387 -0.00081 0.00000 0.00155 0.00155 2.12542 R11 2.13656 -0.00121 0.00000 -0.00137 -0.00137 2.13519 R12 2.87891 0.00236 0.00000 0.00529 0.00653 2.88544 R13 2.12211 0.00013 0.00000 0.00005 0.00005 2.12216 R14 2.12494 -0.00004 0.00000 -0.00174 -0.00174 2.12320 R15 2.13278 0.00000 0.00000 -0.00232 -0.00232 2.13046 R16 3.04731 -0.00439 0.00000 -0.00872 -0.00825 3.03905 R17 2.72140 -0.00105 0.00000 0.00519 0.00453 2.72593 R18 2.04953 -0.00023 0.00000 -0.00215 -0.00215 2.04738 R19 2.72385 -0.00812 0.00000 -0.01272 -0.01367 2.71018 R20 2.91046 -0.00719 0.00000 -0.01165 -0.01137 2.89909 R21 2.13611 0.00060 0.00000 -0.00002 -0.00002 2.13609 R22 2.61736 -0.00534 0.00000 -0.00779 -0.00668 2.61068 R23 2.31175 -0.00033 0.00000 0.00093 0.00093 2.31269 R24 2.73138 -0.00292 0.00000 0.00157 0.00180 2.73318 R25 2.31382 -0.00329 0.00000 -0.00005 -0.00005 2.31377 A1 2.07903 -0.00545 0.00000 0.01021 0.00880 2.08783 A2 2.09728 0.00178 0.00000 -0.00230 -0.00168 2.09560 A3 2.09914 0.00360 0.00000 -0.00887 -0.00812 2.09101 A4 2.10183 0.00283 0.00000 0.00110 0.00167 2.10350 A5 2.06949 -0.00174 0.00000 0.00141 0.00086 2.07035 A6 2.10366 -0.00098 0.00000 0.00153 0.00096 2.10461 A7 2.08882 0.00462 0.00000 0.03065 0.02776 2.11658 A8 2.13131 -0.00260 0.00000 -0.01606 -0.01553 2.11578 A9 1.17663 0.00237 0.00000 -0.02417 -0.02297 1.15366 A10 2.06230 -0.00204 0.00000 -0.01512 -0.01280 2.04950 A11 1.66843 -0.00181 0.00000 -0.05684 -0.05659 1.61184 A12 1.90440 0.00124 0.00000 0.10192 0.10251 2.00691 A13 2.00171 0.00266 0.00000 0.00567 0.00406 2.00577 A14 1.91581 -0.00109 0.00000 -0.00542 -0.00494 1.91087 A15 1.84627 -0.00067 0.00000 0.01120 0.01174 1.85801 A16 1.93787 -0.00070 0.00000 -0.00588 -0.00542 1.93245 A17 1.90019 -0.00091 0.00000 -0.00567 -0.00528 1.89491 A18 1.85388 0.00058 0.00000 0.00059 0.00035 1.85423 A19 2.00305 -0.00186 0.00000 -0.00452 -0.00468 1.99838 A20 1.91305 0.00150 0.00000 -0.00225 -0.00227 1.91078 A21 1.90525 -0.00080 0.00000 -0.00081 -0.00073 1.90452 A22 1.90806 -0.00016 0.00000 -0.00394 -0.00385 1.90421 A23 1.86985 0.00156 0.00000 0.00993 0.00991 1.87977 A24 1.85878 -0.00015 0.00000 0.00236 0.00234 1.86112 A25 1.93428 -0.00151 0.00000 0.00636 0.00479 1.93907 A26 1.96696 0.00146 0.00000 -0.00065 -0.00013 1.96683 A27 1.91310 0.00217 0.00000 0.00513 0.00645 1.91955 A28 1.90519 0.00191 0.00000 0.00349 0.00403 1.90923 A29 1.92013 -0.00309 0.00000 -0.01621 -0.01715 1.90298 A30 1.82093 -0.00102 0.00000 0.00088 0.00105 1.82198 A31 1.36514 0.00099 0.00000 -0.03571 -0.03556 1.32958 A32 0.89139 -0.00119 0.00000 -0.00745 -0.00647 0.88492 A33 2.97319 0.00260 0.00000 0.03505 0.03237 3.00556 A34 2.20295 0.00003 0.00000 -0.00470 -0.01062 2.19233 A35 1.93611 -0.00349 0.00000 -0.00670 -0.00438 1.93173 A36 2.11271 0.00337 0.00000 0.04151 0.03747 2.15018 A37 2.10614 -0.00137 0.00000 -0.01454 -0.01599 2.09015 A38 1.99428 -0.00185 0.00000 -0.01713 -0.01295 1.98134 A39 1.74605 0.00114 0.00000 0.02265 0.02101 1.76706 A40 1.77745 0.00238 0.00000 0.00751 0.00579 1.78324 A41 1.94482 -0.00002 0.00000 0.00036 0.00172 1.94654 A42 1.89283 -0.00039 0.00000 0.00193 0.00118 1.89402 A43 1.92374 -0.00101 0.00000 -0.00053 -0.00056 1.92318 A44 2.29905 -0.00048 0.00000 -0.00372 -0.00376 2.29528 A45 2.06031 0.00150 0.00000 0.00446 0.00441 2.06472 A46 1.88676 -0.00056 0.00000 -0.00080 -0.00046 1.88630 A47 1.87946 0.00242 0.00000 0.00575 0.00402 1.88348 A48 2.41452 -0.00142 0.00000 -0.00224 -0.00139 2.41313 A49 1.98906 -0.00101 0.00000 -0.00351 -0.00266 1.98640 D1 -0.21859 -0.00013 0.00000 0.03464 0.03535 -0.18324 D2 2.78642 0.00069 0.00000 0.06820 0.06829 2.85471 D3 3.05600 0.00017 0.00000 0.04353 0.04425 3.10025 D4 -0.22217 0.00100 0.00000 0.07709 0.07719 -0.14498 D5 0.79369 -0.00261 0.00000 -0.06668 -0.06688 0.72681 D6 2.93460 -0.00019 0.00000 -0.05790 -0.05814 2.87646 D7 -1.32899 0.00080 0.00000 -0.05393 -0.05279 -1.38178 D8 -2.48105 -0.00305 0.00000 -0.07507 -0.07526 -2.55631 D9 -0.34014 -0.00063 0.00000 -0.06629 -0.06652 -0.40666 D10 1.67945 0.00036 0.00000 -0.06232 -0.06117 1.61828 D11 -0.35987 0.00137 0.00000 0.05584 0.05612 -0.30375 D12 2.82423 0.00205 0.00000 0.07105 0.07038 2.89461 D13 1.09513 -0.00166 0.00000 -0.04506 -0.04643 1.04869 D14 2.92099 0.00058 0.00000 0.02163 0.02254 2.94353 D15 -0.17810 0.00126 0.00000 0.03683 0.03680 -0.14129 D16 -1.90720 -0.00245 0.00000 -0.07927 -0.08001 -1.98721 D17 0.29008 -0.00013 0.00000 -0.11091 -0.11189 0.17819 D18 2.48569 0.00008 0.00000 -0.11892 -0.12012 2.36557 D19 -1.80421 -0.00010 0.00000 -0.11495 -0.11595 -1.92017 D20 -2.89235 -0.00081 0.00000 -0.12560 -0.12575 -3.01810 D21 -0.69673 -0.00059 0.00000 -0.13361 -0.13398 -0.83072 D22 1.29655 -0.00078 0.00000 -0.12964 -0.12981 1.16673 D23 -0.88190 -0.00122 0.00000 -0.04600 -0.04454 -0.92644 D24 1.31371 -0.00100 0.00000 -0.05400 -0.05277 1.26094 D25 -2.97619 -0.00119 0.00000 -0.05003 -0.04860 -3.02479 D26 -1.61808 -0.00312 0.00000 -0.06109 -0.06165 -1.67973 D27 1.85860 -0.00372 0.00000 -0.17702 -0.17819 1.68041 D28 1.20690 -0.00397 0.00000 -0.22961 -0.23053 0.97637 D29 0.47414 0.00238 0.00000 -0.00055 -0.00065 0.47349 D30 -2.33236 0.00179 0.00000 -0.11649 -0.11719 -2.44956 D31 -2.98406 0.00153 0.00000 -0.16908 -0.16953 3.12960 D32 2.61042 -0.00032 0.00000 -0.00997 -0.01017 2.60025 D33 -0.19608 -0.00092 0.00000 -0.12590 -0.12671 -0.32279 D34 -0.84778 -0.00117 0.00000 -0.17849 -0.17904 -1.02683 D35 0.29673 0.00080 0.00000 0.08380 0.08363 0.38036 D36 2.45137 0.00041 0.00000 0.07351 0.07341 2.52477 D37 -1.80208 0.00062 0.00000 0.07462 0.07453 -1.72755 D38 -1.88738 0.00075 0.00000 0.09156 0.09163 -1.79575 D39 0.26726 0.00036 0.00000 0.08127 0.08140 0.34866 D40 2.29700 0.00057 0.00000 0.08238 0.08253 2.37953 D41 2.36082 0.00100 0.00000 0.09763 0.09742 2.45824 D42 -1.76773 0.00060 0.00000 0.08734 0.08719 -1.68053 D43 0.26201 0.00082 0.00000 0.08845 0.08832 0.35033 D44 -0.81180 0.00232 0.00000 0.00538 0.00539 -0.80642 D45 -2.98816 0.00015 0.00000 -0.00061 -0.00064 -2.98880 D46 1.30674 0.00199 0.00000 0.00518 0.00517 1.31191 D47 -2.96910 0.00182 0.00000 0.01474 0.01473 -2.95437 D48 1.13773 -0.00035 0.00000 0.00875 0.00871 1.14643 D49 -0.85055 0.00149 0.00000 0.01454 0.01451 -0.83604 D50 1.30646 0.00124 0.00000 0.00868 0.00866 1.31512 D51 -0.86990 -0.00092 0.00000 0.00269 0.00264 -0.86726 D52 -2.85818 0.00091 0.00000 0.00849 0.00844 -2.84974 D53 0.22111 -0.00166 0.00000 -0.07411 -0.07509 0.14601 D54 -1.90716 -0.00211 0.00000 -0.05526 -0.05716 -1.96432 D55 2.35810 -0.00155 0.00000 -0.06370 -0.06533 2.29277 D56 -1.91005 0.00081 0.00000 -0.07486 -0.07410 -1.98415 D57 2.24487 0.00036 0.00000 -0.05601 -0.05617 2.18870 D58 0.22694 0.00092 0.00000 -0.06445 -0.06434 0.16261 D59 2.33156 0.00060 0.00000 -0.07175 -0.07132 2.26023 D60 0.20329 0.00014 0.00000 -0.05290 -0.05339 0.14990 D61 -1.81463 0.00070 0.00000 -0.06134 -0.06155 -1.87619 D62 0.67236 0.00101 0.00000 0.03574 0.03498 0.70733 D63 2.90240 -0.00035 0.00000 0.00858 0.01127 2.91367 D64 -1.36584 0.00046 0.00000 0.01497 0.01649 -1.34936 D65 0.99504 0.00012 0.00000 -0.07875 -0.07983 0.91521 D66 -3.05810 -0.00123 0.00000 -0.10591 -0.10353 3.12155 D67 -1.04316 -0.00042 0.00000 -0.09951 -0.09832 -1.14149 D68 -2.41334 0.00022 0.00000 0.05284 0.04677 -2.36657 D69 -0.18329 -0.00114 0.00000 0.02568 0.02306 -0.16023 D70 1.83165 -0.00033 0.00000 0.03207 0.02828 1.85992 D71 -2.68542 0.00123 0.00000 0.15042 0.15192 -2.53350 D72 0.43575 0.00107 0.00000 0.15009 0.15003 0.58577 D73 0.12376 0.00072 0.00000 -0.02370 -0.02128 0.10248 D74 -3.03826 0.00057 0.00000 -0.02402 -0.02317 -3.06142 D75 3.01448 0.00030 0.00000 0.09241 0.09343 3.10791 D76 -0.14754 0.00015 0.00000 0.09208 0.09154 -0.05600 D77 2.48722 0.00001 0.00000 -0.04422 -0.04252 2.44469 D78 -0.63928 -0.00117 0.00000 -0.06194 -0.06169 -0.70097 D79 0.18727 0.00116 0.00000 -0.01965 -0.01785 0.16942 D80 -2.93922 -0.00002 0.00000 -0.03737 -0.03702 -2.97625 D81 -1.86546 0.00019 0.00000 -0.02451 -0.02313 -1.88858 D82 1.29124 -0.00099 0.00000 -0.04222 -0.04230 1.24894 D83 -0.12092 -0.00050 0.00000 0.00697 0.00625 -0.11466 D84 3.00791 0.00048 0.00000 0.02188 0.02248 3.03039 D85 0.00365 -0.00033 0.00000 0.00893 0.00814 0.01180 D86 -3.12309 -0.00020 0.00000 0.00918 0.00953 -3.11356 Item Value Threshold Converged? Maximum Force 0.024453 0.000450 NO RMS Force 0.002967 0.000300 NO Maximum Displacement 0.387468 0.001800 NO RMS Displacement 0.067710 0.001200 NO Predicted change in Energy=-5.653265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.680268 0.160827 -1.132325 2 6 0 2.266262 -1.076168 -0.795980 3 6 0 2.469138 -1.415520 0.513318 4 6 0 2.449052 -0.391243 1.586352 5 6 0 1.954430 0.976854 1.155164 6 6 0 1.089319 0.969766 -0.103002 7 1 0 2.706143 -2.451632 0.804881 8 1 0 2.465459 -1.803352 -1.601921 9 1 0 1.555950 0.443359 -2.189926 10 1 0 1.851278 -0.773703 2.458934 11 1 0 3.513232 -0.290226 1.952372 12 1 0 1.377386 1.448355 1.995305 13 1 0 2.837960 1.642488 0.958522 14 1 0 0.904478 2.030834 -0.436134 15 6 0 -0.813843 -0.851255 -0.281042 16 6 0 -0.370901 0.407090 0.267746 17 6 0 -1.510969 1.353071 -0.130907 18 8 0 -2.574806 0.631147 -0.636525 19 1 0 -0.271421 -1.787718 -0.229812 20 1 0 -0.312961 0.370143 1.396026 21 6 0 -2.165085 -0.751200 -0.751106 22 8 0 -3.025419 -1.484418 -1.221598 23 8 0 -1.613684 2.570974 -0.068449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409494 0.000000 3 C 2.411499 1.367691 0.000000 4 C 2.878717 2.485567 1.483560 0.000000 5 C 2.444109 2.849404 2.529891 1.517321 0.000000 6 C 1.436352 2.459930 2.823710 2.560299 1.526908 7 H 3.410297 2.155958 1.102138 2.218558 3.527363 8 H 2.166804 1.103638 2.150503 3.487034 3.948698 9 H 1.101726 2.180961 3.405418 3.969189 3.410723 10 H 3.714799 3.295173 2.139884 1.124726 2.185156 11 H 3.616429 3.118666 2.104114 1.129891 2.161226 12 H 3.395811 3.867116 3.404407 2.167909 1.123000 13 H 2.811977 3.285758 3.112178 2.163673 1.123549 14 H 2.140901 3.411364 3.902176 3.513205 2.178417 15 C 2.823045 3.130942 3.424524 3.787513 3.614970 16 C 2.495624 3.207210 3.383494 3.213750 2.553292 17 C 3.550813 4.539933 4.890948 4.655467 3.715441 18 O 4.309603 5.135786 5.563484 5.587988 4.882995 19 H 2.901801 2.695679 2.863815 3.556623 3.809912 20 H 3.226350 3.680910 3.421672 2.871349 2.359486 21 C 3.970373 4.443473 4.849341 5.184934 4.856999 22 O 4.985809 5.324445 5.762364 6.248956 6.041999 23 O 4.217910 5.374470 5.735854 5.293290 4.095105 6 7 8 9 10 6 C 0.000000 7 H 3.891572 0.000000 8 H 3.439578 2.504175 0.000000 9 H 2.202294 4.321202 2.494126 0.000000 10 H 3.191203 2.506419 4.234140 4.814598 0.000000 11 H 3.418697 2.576782 4.002546 4.639798 1.803454 12 H 2.171387 4.288660 4.969661 4.307906 2.318850 13 H 2.153401 4.099123 4.309111 3.604745 3.010441 14 H 1.127390 4.987847 4.300779 2.453625 4.140444 15 C 2.640046 4.016309 3.661288 3.306930 3.823134 16 C 1.608198 4.234266 4.052979 3.123175 3.336712 17 C 2.628536 5.756344 5.285722 3.804356 4.747119 18 O 3.718216 6.282484 5.680057 4.417179 5.580832 19 H 3.077566 3.221376 3.061607 3.486981 3.572594 20 H 2.138463 4.174549 4.629404 4.044408 2.668723 21 C 3.738035 5.389010 4.824194 4.164526 5.141598 22 O 4.919893 6.155723 5.513266 5.063885 6.150903 23 O 3.141861 6.682080 6.174598 4.367378 5.438795 11 12 13 14 15 11 H 0.000000 12 H 2.754332 0.000000 13 H 2.275767 1.801633 0.000000 14 H 4.230588 2.544566 2.415415 0.000000 15 C 4.901681 3.907870 4.592488 3.359036 0.000000 16 C 4.290769 2.669306 3.507160 2.181418 1.442498 17 C 5.681819 3.587820 4.492639 2.527234 2.316803 18 O 6.679486 4.818110 5.732803 3.755623 2.329136 19 H 4.618226 4.259328 4.779823 4.000830 1.083424 20 H 3.922418 2.092594 3.426161 2.756241 2.134304 21 C 6.305916 4.992986 5.803709 4.154652 1.434164 22 O 7.365741 6.191471 6.993546 5.330858 2.485278 23 O 6.209304 3.803400 4.661962 2.601554 3.520880 16 17 18 19 20 16 C 0.000000 17 C 1.534132 0.000000 18 O 2.392720 1.381512 0.000000 19 H 2.252696 3.377990 3.364804 0.000000 20 H 1.130370 2.175522 3.052103 2.702117 0.000000 21 C 2.366177 2.289207 1.446334 2.220829 3.049254 22 O 3.583632 3.396249 2.240754 2.942811 4.201045 23 O 2.517922 1.223822 2.238168 4.563541 2.946222 21 22 23 21 C 0.000000 22 O 1.224396 0.000000 23 O 3.436117 4.446229 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339438 0.193069 -1.429250 2 6 0 -2.123333 1.253614 -0.931832 3 6 0 -2.680125 1.180306 0.315240 4 6 0 -2.813255 -0.116088 1.024175 5 6 0 -2.079364 -1.276414 0.378179 6 6 0 -0.936027 -0.866162 -0.546982 7 1 0 -3.094827 2.074007 0.809233 8 1 0 -2.195908 2.181088 -1.525584 9 1 0 -0.926830 0.242960 -2.449576 10 1 0 -2.496037 0.008176 2.096061 11 1 0 -3.917044 -0.356459 1.047143 12 1 0 -1.679777 -1.957794 1.176415 13 1 0 -2.807665 -1.881717 -0.226427 14 1 0 -0.558494 -1.772985 -1.100291 15 6 0 0.738902 0.986453 0.308746 16 6 0 0.315662 -0.392091 0.344551 17 6 0 1.616184 -1.138289 0.019910 18 8 0 2.685631 -0.263990 0.041327 19 1 0 0.100695 1.846744 0.471229 20 1 0 -0.023427 -0.695157 1.379398 21 6 0 2.166962 1.075440 0.211008 22 8 0 3.030581 1.943370 0.213212 23 8 0 1.834078 -2.315367 -0.234549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4161566 0.5908449 0.4785124 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.0953535841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 -0.021035 -0.001340 -0.004291 Ang= -2.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.162187160201E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004228657 -0.005238820 -0.004847825 2 6 -0.002971619 -0.000201898 -0.000754979 3 6 0.002003652 0.007620171 0.000337424 4 6 0.001084831 -0.006273545 -0.002265711 5 6 -0.001483446 0.001789269 0.000432890 6 6 -0.004185785 0.002840924 0.002271018 7 1 0.001696380 0.000951635 0.000395744 8 1 0.000381217 0.000536388 -0.000019269 9 1 -0.000991424 -0.000836227 -0.000124195 10 1 -0.001212295 -0.000007081 -0.001008977 11 1 -0.000826712 -0.000275399 0.001278557 12 1 0.000359989 -0.000049095 0.000234964 13 1 0.000005843 -0.000149627 -0.000483380 14 1 -0.000195141 -0.000065774 0.000385680 15 6 -0.004902415 -0.010343225 0.009585572 16 6 -0.001079582 0.001775034 0.001003918 17 6 0.000707018 -0.001863760 -0.001097588 18 8 0.001518664 -0.001178703 -0.000628203 19 1 0.000309243 0.000200285 -0.001144944 20 1 -0.000124444 0.000092540 -0.000033072 21 6 0.005128985 0.009869908 -0.005881105 22 8 0.000573472 0.000910466 0.001719680 23 8 -0.000025087 -0.000103466 0.000643803 ------------------------------------------------------------------- Cartesian Forces: Max 0.010343225 RMS 0.003035710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006082257 RMS 0.000970124 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 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03878 0.00083 0.00172 0.00643 0.00724 Eigenvalues --- 0.00925 0.01376 0.01488 0.01847 0.02142 Eigenvalues --- 0.02458 0.02485 0.02788 0.02998 0.03195 Eigenvalues --- 0.03404 0.03526 0.03637 0.03980 0.04221 Eigenvalues --- 0.04330 0.04591 0.05008 0.05453 0.05845 Eigenvalues --- 0.05950 0.06460 0.06717 0.07608 0.08413 Eigenvalues --- 0.09472 0.09687 0.09964 0.10208 0.11959 Eigenvalues --- 0.12942 0.13951 0.14310 0.20006 0.20630 Eigenvalues --- 0.23482 0.25056 0.26455 0.30694 0.33570 Eigenvalues --- 0.35639 0.37674 0.38079 0.39463 0.39601 Eigenvalues --- 0.39671 0.39962 0.40214 0.40556 0.41025 Eigenvalues --- 0.42799 0.43833 0.45106 0.49279 0.56121 Eigenvalues --- 0.60505 0.92534 0.94034 Eigenvectors required to have negative eigenvalues: R8 D71 D72 D34 D31 1 0.50352 -0.30072 -0.29943 0.25909 0.24649 D28 D57 D54 R16 A33 1 0.22933 -0.16994 -0.16802 0.16802 0.15942 RFO step: Lambda0=2.907562387D-05 Lambda=-3.00052887D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06429191 RMS(Int)= 0.00454104 Iteration 2 RMS(Cart)= 0.00356878 RMS(Int)= 0.00087270 Iteration 3 RMS(Cart)= 0.00003211 RMS(Int)= 0.00087230 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00087230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66356 -0.00212 0.00000 -0.00410 -0.00296 2.66060 R2 2.71431 0.00608 0.00000 0.00347 0.00365 2.71797 R3 2.08196 0.00002 0.00000 0.00092 0.00092 2.08288 R4 2.58456 0.00134 0.00000 0.00126 0.00221 2.58677 R5 2.08557 -0.00027 0.00000 -0.00057 -0.00057 2.08500 R6 2.80352 -0.00448 0.00000 -0.02166 -0.02178 2.78174 R7 2.08274 -0.00043 0.00000 0.00135 0.00135 2.08408 R8 6.47141 -0.00073 0.00000 0.20281 0.20089 6.67230 R9 2.86732 0.00236 0.00000 0.01364 0.01422 2.88154 R10 2.12542 -0.00014 0.00000 0.00226 0.00226 2.12769 R11 2.13519 -0.00039 0.00000 -0.00294 -0.00294 2.13224 R12 2.88544 0.00005 0.00000 -0.00394 -0.00291 2.88253 R13 2.12216 -0.00003 0.00000 -0.00101 -0.00101 2.12116 R14 2.12320 0.00000 0.00000 -0.00068 -0.00068 2.12252 R15 2.13046 -0.00014 0.00000 -0.00026 -0.00026 2.13020 R16 3.03905 -0.00266 0.00000 -0.01054 -0.00976 3.02929 R17 2.72593 -0.00125 0.00000 -0.00358 -0.00413 2.72180 R18 2.04738 -0.00007 0.00000 -0.00118 -0.00118 2.04619 R19 2.71018 -0.00297 0.00000 -0.00503 -0.00559 2.70458 R20 2.89909 -0.00230 0.00000 -0.00623 -0.00606 2.89302 R21 2.13609 -0.00004 0.00000 -0.00129 -0.00129 2.13480 R22 2.61068 -0.00194 0.00000 -0.00335 -0.00261 2.60807 R23 2.31269 -0.00007 0.00000 0.00023 0.00023 2.31292 R24 2.73318 -0.00217 0.00000 -0.00680 -0.00652 2.72666 R25 2.31377 -0.00161 0.00000 0.00007 0.00007 2.31384 A1 2.08783 -0.00135 0.00000 0.01216 0.01104 2.09887 A2 2.09560 0.00044 0.00000 -0.00604 -0.00555 2.09005 A3 2.09101 0.00089 0.00000 -0.00620 -0.00556 2.08546 A4 2.10350 0.00092 0.00000 0.00610 0.00566 2.10916 A5 2.07035 -0.00068 0.00000 -0.00011 0.00002 2.07037 A6 2.10461 -0.00022 0.00000 -0.00376 -0.00372 2.10089 A7 2.11658 0.00126 0.00000 0.01447 0.01138 2.12796 A8 2.11578 -0.00053 0.00000 -0.00552 -0.00545 2.11033 A9 1.15366 0.00032 0.00000 -0.01114 -0.01034 1.14332 A10 2.04950 -0.00072 0.00000 -0.00884 -0.00579 2.04371 A11 1.61184 -0.00093 0.00000 -0.07360 -0.07377 1.53807 A12 2.00691 0.00096 0.00000 0.09520 0.09563 2.10254 A13 2.00577 0.00022 0.00000 -0.00605 -0.00858 1.99719 A14 1.91087 -0.00017 0.00000 -0.00539 -0.00447 1.90640 A15 1.85801 0.00015 0.00000 0.01882 0.01934 1.87734 A16 1.93245 -0.00003 0.00000 -0.00757 -0.00746 1.92499 A17 1.89491 -0.00023 0.00000 0.00194 0.00320 1.89811 A18 1.85423 0.00004 0.00000 -0.00011 -0.00046 1.85377 A19 1.99838 -0.00022 0.00000 -0.00466 -0.00638 1.99200 A20 1.91078 0.00037 0.00000 -0.00315 -0.00246 1.90832 A21 1.90452 -0.00036 0.00000 -0.00160 -0.00126 1.90326 A22 1.90421 -0.00015 0.00000 0.00433 0.00463 1.90884 A23 1.87977 0.00034 0.00000 0.00314 0.00385 1.88361 A24 1.86112 0.00003 0.00000 0.00254 0.00226 1.86339 A25 1.93907 -0.00017 0.00000 -0.00049 -0.00177 1.93730 A26 1.96683 0.00031 0.00000 -0.00092 -0.00048 1.96634 A27 1.91955 0.00090 0.00000 0.01524 0.01603 1.93558 A28 1.90923 0.00055 0.00000 0.00318 0.00363 1.91286 A29 1.90298 -0.00125 0.00000 -0.01503 -0.01530 1.88768 A30 1.82198 -0.00041 0.00000 -0.00268 -0.00276 1.81922 A31 1.32958 0.00037 0.00000 -0.02741 -0.02793 1.30165 A32 0.88492 0.00013 0.00000 0.01795 0.01969 0.90461 A33 3.00556 0.00096 0.00000 0.02772 0.02744 3.03300 A34 2.19233 0.00059 0.00000 0.01057 0.00722 2.19956 A35 1.93173 -0.00126 0.00000 -0.00278 -0.00119 1.93054 A36 2.15018 0.00066 0.00000 0.00350 0.00163 2.15181 A37 2.09015 -0.00062 0.00000 -0.01116 -0.01170 2.07845 A38 1.98134 -0.00049 0.00000 -0.00156 0.00054 1.98187 A39 1.76706 0.00048 0.00000 0.00863 0.00766 1.77472 A40 1.78324 0.00064 0.00000 0.00226 0.00130 1.78454 A41 1.94654 0.00011 0.00000 0.00362 0.00420 1.95075 A42 1.89402 -0.00013 0.00000 -0.00134 -0.00145 1.89256 A43 1.92318 -0.00026 0.00000 0.00131 0.00124 1.92442 A44 2.29528 -0.00013 0.00000 0.00059 0.00062 2.29591 A45 2.06472 0.00039 0.00000 -0.00190 -0.00186 2.06285 A46 1.88630 -0.00051 0.00000 -0.00144 -0.00123 1.88507 A47 1.88348 0.00130 0.00000 0.00373 0.00259 1.88608 A48 2.41313 -0.00038 0.00000 -0.00170 -0.00118 2.41195 A49 1.98640 -0.00093 0.00000 -0.00177 -0.00125 1.98515 D1 -0.18324 0.00009 0.00000 0.04417 0.04494 -0.13830 D2 2.85471 0.00038 0.00000 0.06834 0.06895 2.92366 D3 3.10025 0.00020 0.00000 0.04532 0.04590 -3.13703 D4 -0.14498 0.00048 0.00000 0.06950 0.06991 -0.07507 D5 0.72681 -0.00106 0.00000 -0.06081 -0.06090 0.66591 D6 2.87646 -0.00024 0.00000 -0.05768 -0.05783 2.81863 D7 -1.38178 0.00002 0.00000 -0.05178 -0.05117 -1.43295 D8 -2.55631 -0.00120 0.00000 -0.06196 -0.06187 -2.61817 D9 -0.40666 -0.00038 0.00000 -0.05883 -0.05880 -0.46545 D10 1.61828 -0.00012 0.00000 -0.05292 -0.05213 1.56615 D11 -0.30375 0.00087 0.00000 0.06030 0.06093 -0.24282 D12 2.89461 0.00061 0.00000 0.05801 0.05804 2.95266 D13 1.04869 -0.00087 0.00000 -0.05264 -0.05299 0.99570 D14 2.94353 0.00060 0.00000 0.03541 0.03627 2.97979 D15 -0.14129 0.00034 0.00000 0.03312 0.03338 -0.10791 D16 -1.98721 -0.00113 0.00000 -0.07753 -0.07765 -2.06487 D17 0.17819 -0.00085 0.00000 -0.14221 -0.14233 0.03586 D18 2.36557 -0.00086 0.00000 -0.16140 -0.16224 2.20333 D19 -1.92017 -0.00081 0.00000 -0.15431 -0.15482 -2.07498 D20 -3.01810 -0.00060 0.00000 -0.13993 -0.13956 3.12552 D21 -0.83072 -0.00060 0.00000 -0.15912 -0.15947 -0.99019 D22 1.16673 -0.00055 0.00000 -0.15203 -0.15205 1.01468 D23 -0.92644 -0.00029 0.00000 -0.07658 -0.07434 -1.00078 D24 1.26094 -0.00030 0.00000 -0.09577 -0.09425 1.16669 D25 -3.02479 -0.00025 0.00000 -0.08868 -0.08683 -3.11163 D26 -1.67973 -0.00074 0.00000 -0.02955 -0.03017 -1.70990 D27 1.68041 -0.00120 0.00000 -0.12963 -0.12926 1.55115 D28 0.97637 -0.00148 0.00000 -0.11908 -0.11947 0.85691 D29 0.47349 0.00107 0.00000 0.02644 0.02629 0.49978 D30 -2.44956 0.00061 0.00000 -0.07365 -0.07280 -2.52236 D31 3.12960 0.00033 0.00000 -0.06310 -0.06301 3.06659 D32 2.60025 0.00003 0.00000 0.00615 0.00489 2.60514 D33 -0.32279 -0.00043 0.00000 -0.09394 -0.09420 -0.41699 D34 -1.02683 -0.00071 0.00000 -0.08338 -0.08441 -1.11123 D35 0.38036 0.00049 0.00000 0.12192 0.12211 0.50247 D36 2.52477 0.00042 0.00000 0.12183 0.12175 2.64652 D37 -1.72755 0.00046 0.00000 0.12220 0.12237 -1.60518 D38 -1.79575 0.00056 0.00000 0.14020 0.14069 -1.65506 D39 0.34866 0.00050 0.00000 0.14011 0.14033 0.48899 D40 2.37953 0.00054 0.00000 0.14048 0.14095 2.52047 D41 2.45824 0.00066 0.00000 0.14345 0.14356 2.60180 D42 -1.68053 0.00059 0.00000 0.14336 0.14320 -1.53734 D43 0.35033 0.00063 0.00000 0.14372 0.14382 0.49415 D44 -0.80642 0.00074 0.00000 -0.02614 -0.02599 -0.83241 D45 -2.98880 0.00007 0.00000 -0.02691 -0.02674 -3.01554 D46 1.31191 0.00093 0.00000 -0.01739 -0.01725 1.29466 D47 -2.95437 0.00053 0.00000 -0.02204 -0.02180 -2.97617 D48 1.14643 -0.00015 0.00000 -0.02281 -0.02255 1.12389 D49 -0.83604 0.00072 0.00000 -0.01329 -0.01306 -0.84910 D50 1.31512 0.00038 0.00000 -0.02895 -0.02898 1.28614 D51 -0.86726 -0.00029 0.00000 -0.02971 -0.02973 -0.89698 D52 -2.84974 0.00057 0.00000 -0.02020 -0.02023 -2.86997 D53 0.14601 -0.00054 0.00000 -0.05316 -0.05385 0.09216 D54 -1.96432 -0.00048 0.00000 -0.04547 -0.04635 -2.01067 D55 2.29277 -0.00039 0.00000 -0.04824 -0.04936 2.24342 D56 -1.98415 -0.00010 0.00000 -0.05253 -0.05181 -2.03597 D57 2.18870 -0.00004 0.00000 -0.04484 -0.04431 2.14439 D58 0.16261 0.00005 0.00000 -0.04761 -0.04731 0.11529 D59 2.26023 0.00006 0.00000 -0.04789 -0.04763 2.21260 D60 0.14990 0.00012 0.00000 -0.04020 -0.04013 0.10977 D61 -1.87619 0.00021 0.00000 -0.04297 -0.04314 -1.91933 D62 0.70733 0.00052 0.00000 0.02069 0.02032 0.72766 D63 2.91367 -0.00001 0.00000 0.01286 0.01418 2.92785 D64 -1.34936 0.00024 0.00000 0.01409 0.01502 -1.33434 D65 0.91521 0.00019 0.00000 -0.06967 -0.07144 0.84377 D66 3.12155 -0.00034 0.00000 -0.07750 -0.07758 3.04396 D67 -1.14149 -0.00009 0.00000 -0.07627 -0.07674 -1.21823 D68 -2.36657 0.00011 0.00000 0.01839 0.01563 -2.35094 D69 -0.16023 -0.00043 0.00000 0.01056 0.00948 -0.15075 D70 1.85992 -0.00018 0.00000 0.01179 0.01032 1.87025 D71 -2.53350 0.00097 0.00000 0.08988 0.09000 -2.44350 D72 0.58577 0.00097 0.00000 0.10659 0.10639 0.69216 D73 0.10248 0.00041 0.00000 0.00025 0.00131 0.10380 D74 -3.06142 0.00041 0.00000 0.01696 0.01770 -3.04373 D75 3.10791 0.00032 0.00000 0.08648 0.08609 -3.08918 D76 -0.05600 0.00032 0.00000 0.10319 0.10247 0.04648 D77 2.44469 -0.00025 0.00000 -0.03180 -0.03123 2.41347 D78 -0.70097 -0.00058 0.00000 -0.03260 -0.03250 -0.73347 D79 0.16942 0.00037 0.00000 -0.01831 -0.01770 0.15171 D80 -2.97625 0.00005 0.00000 -0.01910 -0.01898 -2.99522 D81 -1.88858 -0.00001 0.00000 -0.02297 -0.02251 -1.91109 D82 1.24894 -0.00034 0.00000 -0.02376 -0.02378 1.22516 D83 -0.11466 -0.00005 0.00000 0.01941 0.01925 -0.09542 D84 3.03039 0.00022 0.00000 0.02008 0.02032 3.05072 D85 0.01180 -0.00025 0.00000 -0.01258 -0.01306 -0.00126 D86 -3.11356 -0.00025 0.00000 -0.02472 -0.02498 -3.13854 Item Value Threshold Converged? Maximum Force 0.006082 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.366383 0.001800 NO RMS Displacement 0.065758 0.001200 NO Predicted change in Energy=-2.368154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.672032 0.113941 -1.146503 2 6 0 2.326067 -1.081325 -0.791773 3 6 0 2.551911 -1.394736 0.521445 4 6 0 2.408436 -0.398195 1.595320 5 6 0 1.945142 0.975645 1.123008 6 6 0 1.079504 0.944292 -0.132553 7 1 0 2.900025 -2.399989 0.812241 8 1 0 2.585999 -1.798315 -1.589086 9 1 0 1.495681 0.346261 -2.209424 10 1 0 1.707791 -0.797841 2.380868 11 1 0 3.413898 -0.289728 2.095740 12 1 0 1.381918 1.482893 1.950904 13 1 0 2.845258 1.611611 0.906473 14 1 0 0.891461 1.997187 -0.488567 15 6 0 -0.839586 -0.839452 -0.288603 16 6 0 -0.372439 0.400871 0.275200 17 6 0 -1.507797 1.365622 -0.076854 18 8 0 -2.582090 0.670862 -0.594505 19 1 0 -0.284523 -1.768129 -0.332384 20 1 0 -0.287817 0.344107 1.400281 21 6 0 -2.192853 -0.711261 -0.736465 22 8 0 -3.074405 -1.427118 -1.194335 23 8 0 -1.602346 2.581270 0.029462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407926 0.000000 3 C 2.415025 1.368859 0.000000 4 C 2.884817 2.484283 1.472034 0.000000 5 C 2.442909 2.835951 2.519673 1.524846 0.000000 6 C 1.438286 2.468120 2.840202 2.560054 1.525368 7 H 3.415331 2.154335 1.102850 2.205005 3.521829 8 H 2.165165 1.103335 2.149042 3.483146 3.932048 9 H 1.102213 2.176529 3.406515 3.982890 3.421001 10 H 3.643484 3.244731 2.127505 1.125925 2.187190 11 H 3.702592 3.185550 2.107716 1.128335 2.169013 12 H 3.398842 3.871551 3.419500 2.172250 1.122468 13 H 2.798962 3.225756 3.045065 2.169019 1.123187 14 H 2.142146 3.409878 3.909267 3.518758 2.179672 15 C 2.820137 3.214504 3.530831 3.780677 3.611361 16 C 2.506677 3.258416 3.440446 3.180329 2.533837 17 C 3.580806 4.604039 4.945581 4.609132 3.676213 18 O 4.325785 5.215273 5.645352 5.553698 4.851657 19 H 2.834270 2.738232 2.985599 3.583962 3.823332 20 H 3.221815 3.697208 3.443833 2.803361 2.337055 21 C 3.973214 4.534385 4.956033 5.167890 4.840072 22 O 4.990573 5.426484 5.882209 6.237179 6.028201 23 O 4.265226 5.433365 5.771354 5.235981 4.044570 6 7 8 9 10 6 C 0.000000 7 H 3.923155 0.000000 8 H 3.451508 2.495394 0.000000 9 H 2.200963 4.317931 2.484516 0.000000 10 H 3.122028 2.539467 4.187211 4.735477 0.000000 11 H 3.455067 2.522823 4.066840 4.755888 1.802853 12 H 2.173095 4.321802 4.974702 4.314302 2.343674 13 H 2.154711 4.013080 4.233512 3.623712 3.045181 14 H 1.127251 5.006155 4.299818 2.460079 4.088061 15 C 2.624690 4.199026 3.787519 3.247913 3.690113 16 C 1.603031 4.340766 4.130900 3.109053 3.193448 17 C 2.621974 5.865084 5.390409 3.822019 4.589224 18 O 3.700734 6.439149 5.813361 4.397902 5.423376 19 H 3.042652 3.442492 3.133704 3.341115 3.503214 20 H 2.139946 4.247139 4.667452 4.026269 2.499610 21 C 3.716704 5.584594 4.974543 4.110139 4.994025 22 O 4.899585 6.377040 5.686281 5.006093 6.003954 23 O 3.146151 6.759957 6.272375 4.427826 5.282472 11 12 13 14 15 11 H 0.000000 12 H 2.700389 0.000000 13 H 2.313610 1.802434 0.000000 14 H 4.274496 2.540880 2.431488 0.000000 15 C 4.907077 3.917111 4.584102 3.329118 0.000000 16 C 4.257657 2.656412 3.495422 2.174628 1.440313 17 C 5.628804 3.532140 4.469512 2.514920 2.313805 18 O 6.641688 4.780362 5.709120 3.719666 2.326144 19 H 4.664737 4.308082 4.770004 3.947776 1.082799 20 H 3.819437 2.094763 3.415636 2.773286 2.134851 21 C 6.295612 4.981491 5.785978 4.112194 1.431204 22 O 7.363173 6.182193 6.977799 5.286972 2.481959 23 O 6.137983 3.715401 4.635793 2.613155 3.519134 16 17 18 19 20 16 C 0.000000 17 C 1.530922 0.000000 18 O 2.389945 1.380130 0.000000 19 H 2.254207 3.373736 3.360982 0.000000 20 H 1.129686 2.171122 3.057716 2.731974 0.000000 21 C 2.360976 2.284257 1.442886 2.218553 3.051007 22 O 3.577946 3.391522 2.236893 2.939846 4.199327 23 O 2.515392 1.223945 2.235820 4.559042 2.934626 21 22 23 21 C 0.000000 22 O 1.224431 0.000000 23 O 3.431632 4.442050 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353328 0.267322 -1.415792 2 6 0 -2.213628 1.253338 -0.896262 3 6 0 -2.774579 1.112378 0.344398 4 6 0 -2.762621 -0.172483 1.062642 5 6 0 -2.037159 -1.296937 0.331570 6 6 0 -0.914593 -0.822137 -0.585576 7 1 0 -3.301498 1.952608 0.826736 8 1 0 -2.367720 2.179204 -1.476242 9 1 0 -0.908140 0.401315 -2.415155 10 1 0 -2.317809 -0.021190 2.085852 11 1 0 -3.835536 -0.480192 1.227889 12 1 0 -1.623282 -2.021862 1.081985 13 1 0 -2.777334 -1.865089 -0.293644 14 1 0 -0.521154 -1.692880 -1.183662 15 6 0 0.754126 0.994406 0.311391 16 6 0 0.325106 -0.380406 0.329699 17 6 0 1.620899 -1.129277 0.007464 18 8 0 2.692152 -0.259251 0.022692 19 1 0 0.114504 1.862500 0.410121 20 1 0 -0.024399 -0.696600 1.356373 21 6 0 2.179563 1.076109 0.212389 22 8 0 3.048376 1.938485 0.238910 23 8 0 1.836928 -2.308196 -0.240576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4269237 0.5844315 0.4756459 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.9749721963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.010764 -0.002973 -0.004465 Ang= -1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.184578735895E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000573021 -0.003912725 -0.003426957 2 6 -0.000975384 -0.001145475 0.001191927 3 6 0.002988526 0.002090210 -0.006454866 4 6 -0.001804354 0.004229471 0.001609402 5 6 0.002980511 -0.000987020 0.002847361 6 6 -0.002101614 0.001993778 0.002578107 7 1 0.000560016 0.000416135 0.000077461 8 1 0.000059294 0.000264599 -0.000115298 9 1 -0.000357492 -0.000288075 -0.000034193 10 1 -0.000830171 -0.000189074 -0.000737292 11 1 -0.000621342 0.000267016 0.000864220 12 1 0.000466932 0.000030420 0.000245450 13 1 0.000122766 -0.000286128 -0.000322601 14 1 0.000284273 0.000129720 -0.000071778 15 6 -0.002027793 -0.011469052 0.005258891 16 6 -0.000120295 0.000482029 0.001453774 17 6 -0.000074951 0.001406553 -0.000998247 18 8 -0.000632722 0.000092249 -0.000567976 19 1 0.000246690 -0.000342696 0.000365272 20 1 -0.000483629 -0.000188319 0.000227157 21 6 0.001423565 0.006976895 -0.005147594 22 8 0.000191155 0.000197950 0.000606171 23 8 0.000132998 0.000231541 0.000551609 ------------------------------------------------------------------- Cartesian Forces: Max 0.011469052 RMS 0.002391558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004153068 RMS 0.000672800 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 23 24 32 33 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 --- -0.03110 0.00029 0.00079 0.00528 0.00726 Eigenvalues --- 0.00896 0.01319 0.01478 0.01719 0.01943 Eigenvalues --- 0.02319 0.02503 0.02772 0.03008 0.03163 Eigenvalues --- 0.03183 0.03494 0.03573 0.03771 0.03974 Eigenvalues --- 0.04282 0.04554 0.04941 0.05437 0.05796 Eigenvalues --- 0.05931 0.06449 0.06724 0.07539 0.08393 Eigenvalues --- 0.09384 0.09659 0.09932 0.10158 0.11777 Eigenvalues --- 0.12752 0.13778 0.14192 0.19823 0.20452 Eigenvalues --- 0.23493 0.24965 0.26489 0.30751 0.33551 Eigenvalues --- 0.35469 0.37666 0.38085 0.39457 0.39600 Eigenvalues --- 0.39670 0.39939 0.40181 0.40552 0.40894 Eigenvalues --- 0.42822 0.43808 0.45062 0.49386 0.55950 Eigenvalues --- 0.60394 0.92558 0.94031 Eigenvectors required to have negative eigenvalues: R8 D71 D72 D34 D31 1 -0.52388 0.27525 0.27059 -0.21941 -0.21522 D28 D57 D54 R16 A33 1 -0.20130 0.18416 0.18321 -0.16742 -0.16293 RFO step: Lambda0=1.945973295D-05 Lambda=-2.40442644D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06506387 RMS(Int)= 0.00749979 Iteration 2 RMS(Cart)= 0.00431003 RMS(Int)= 0.00094751 Iteration 3 RMS(Cart)= 0.00007834 RMS(Int)= 0.00094545 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00094545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66060 -0.00088 0.00000 0.00476 0.00624 2.66683 R2 2.71797 0.00415 0.00000 0.01208 0.01214 2.73011 R3 2.08288 0.00003 0.00000 0.00056 0.00056 2.08344 R4 2.58677 -0.00109 0.00000 -0.00310 -0.00162 2.58514 R5 2.08500 -0.00007 0.00000 0.00039 0.00039 2.08539 R6 2.78174 0.00393 0.00000 0.01701 0.01680 2.79854 R7 2.08408 -0.00018 0.00000 -0.00128 -0.00128 2.08281 R8 6.67230 -0.00011 0.00000 0.21519 0.21345 6.88576 R9 2.88154 -0.00246 0.00000 -0.03453 -0.03401 2.84753 R10 2.12769 0.00007 0.00000 0.00346 0.00346 2.13115 R11 2.13224 -0.00014 0.00000 -0.00354 -0.00354 2.12870 R12 2.88253 0.00238 0.00000 0.01641 0.01690 2.89943 R13 2.12116 -0.00004 0.00000 -0.00061 -0.00061 2.12054 R14 2.12252 0.00000 0.00000 0.00043 0.00043 2.12294 R15 2.13020 0.00010 0.00000 0.00039 0.00039 2.13059 R16 3.02929 -0.00008 0.00000 0.00089 0.00120 3.03049 R17 2.72180 0.00128 0.00000 0.00658 0.00621 2.72801 R18 2.04619 0.00041 0.00000 -0.00021 -0.00021 2.04598 R19 2.70458 0.00087 0.00000 -0.00269 -0.00343 2.70115 R20 2.89302 0.00102 0.00000 0.00792 0.00820 2.90122 R21 2.13480 0.00020 0.00000 -0.00220 -0.00220 2.13259 R22 2.60807 0.00082 0.00000 0.00157 0.00247 2.61053 R23 2.31292 0.00027 0.00000 -0.00016 -0.00016 2.31277 R24 2.72666 0.00080 0.00000 0.00288 0.00312 2.72978 R25 2.31384 -0.00048 0.00000 -0.00140 -0.00140 2.31244 A1 2.09887 -0.00038 0.00000 0.00365 0.00174 2.10061 A2 2.09005 0.00018 0.00000 0.00100 0.00186 2.09191 A3 2.08546 0.00025 0.00000 -0.00192 -0.00112 2.08434 A4 2.10916 0.00012 0.00000 0.00323 0.00293 2.11209 A5 2.07037 -0.00027 0.00000 -0.00702 -0.00693 2.06344 A6 2.10089 0.00016 0.00000 0.00393 0.00411 2.10499 A7 2.12796 0.00046 0.00000 0.00427 -0.00053 2.12743 A8 2.11033 -0.00046 0.00000 0.00471 0.00633 2.11666 A9 1.14332 -0.00026 0.00000 -0.03858 -0.03771 1.10560 A10 2.04371 0.00002 0.00000 -0.00797 -0.00501 2.03870 A11 1.53807 -0.00003 0.00000 -0.05986 -0.06000 1.47807 A12 2.10254 0.00014 0.00000 0.09458 0.09434 2.19688 A13 1.99719 0.00039 0.00000 -0.00219 -0.00613 1.99106 A14 1.90640 -0.00030 0.00000 -0.02999 -0.02885 1.87755 A15 1.87734 0.00031 0.00000 0.02076 0.02216 1.89950 A16 1.92499 0.00016 0.00000 0.01286 0.01389 1.93888 A17 1.89811 -0.00070 0.00000 -0.00314 -0.00217 1.89594 A18 1.85377 0.00012 0.00000 0.00252 0.00208 1.85585 A19 1.99200 -0.00064 0.00000 -0.01977 -0.02222 1.96978 A20 1.90832 0.00015 0.00000 0.01519 0.01612 1.92444 A21 1.90326 -0.00004 0.00000 0.00084 0.00115 1.90441 A22 1.90884 0.00015 0.00000 -0.00178 -0.00078 1.90806 A23 1.88361 0.00047 0.00000 -0.00054 -0.00006 1.88356 A24 1.86339 -0.00007 0.00000 0.00757 0.00715 1.87054 A25 1.93730 0.00034 0.00000 0.00710 0.00566 1.94296 A26 1.96634 0.00017 0.00000 -0.00506 -0.00439 1.96195 A27 1.93558 -0.00090 0.00000 -0.02753 -0.02708 1.90850 A28 1.91286 -0.00021 0.00000 -0.00638 -0.00584 1.90702 A29 1.88768 0.00059 0.00000 0.03064 0.03054 1.91822 A30 1.81922 0.00001 0.00000 0.00238 0.00209 1.82131 A31 1.30165 0.00033 0.00000 -0.03184 -0.03183 1.26981 A32 0.90461 -0.00016 0.00000 0.00682 0.00690 0.91151 A33 3.03300 0.00023 0.00000 0.03485 0.03375 3.06674 A34 2.19956 0.00009 0.00000 -0.01861 -0.02010 2.17946 A35 1.93054 -0.00052 0.00000 -0.00115 0.00088 1.93142 A36 2.15181 0.00039 0.00000 0.02173 0.02041 2.17222 A37 2.07845 -0.00046 0.00000 -0.01345 -0.01362 2.06483 A38 1.98187 0.00004 0.00000 0.00072 0.00296 1.98483 A39 1.77472 0.00022 0.00000 -0.00463 -0.00583 1.76889 A40 1.78454 0.00033 0.00000 -0.00176 -0.00307 1.78147 A41 1.95075 -0.00003 0.00000 0.01853 0.01915 1.96989 A42 1.89256 -0.00011 0.00000 0.00284 0.00271 1.89527 A43 1.92442 -0.00033 0.00000 -0.00143 -0.00137 1.92305 A44 2.29591 -0.00023 0.00000 -0.00424 -0.00432 2.29159 A45 2.06285 0.00056 0.00000 0.00561 0.00553 2.06838 A46 1.88507 0.00016 0.00000 -0.00081 -0.00049 1.88458 A47 1.88608 0.00026 0.00000 0.00306 0.00169 1.88776 A48 2.41195 -0.00012 0.00000 0.00405 0.00470 2.41665 A49 1.98515 -0.00014 0.00000 -0.00716 -0.00651 1.97864 D1 -0.13830 0.00035 0.00000 0.06207 0.06176 -0.07654 D2 2.92366 0.00050 0.00000 0.06416 0.06352 2.98718 D3 -3.13703 -0.00007 0.00000 0.04020 0.04017 -3.09685 D4 -0.07507 0.00008 0.00000 0.04228 0.04194 -0.03313 D5 0.66591 -0.00061 0.00000 -0.07052 -0.07073 0.59518 D6 2.81863 -0.00050 0.00000 -0.07725 -0.07735 2.74129 D7 -1.43295 -0.00098 0.00000 -0.09553 -0.09474 -1.52769 D8 -2.61817 -0.00019 0.00000 -0.04847 -0.04899 -2.66717 D9 -0.46545 -0.00009 0.00000 -0.05520 -0.05561 -0.52106 D10 1.56615 -0.00056 0.00000 -0.07348 -0.07301 1.49315 D11 -0.24282 0.00054 0.00000 0.06706 0.06665 -0.17617 D12 2.95266 0.00013 0.00000 0.04440 0.04395 2.99660 D13 0.99570 -0.00003 0.00000 -0.04935 -0.05042 0.94529 D14 2.97979 0.00041 0.00000 0.06543 0.06535 3.04514 D15 -0.10791 0.00000 0.00000 0.04278 0.04265 -0.06527 D16 -2.06487 -0.00016 0.00000 -0.05098 -0.05172 -2.11658 D17 0.03586 -0.00098 0.00000 -0.17110 -0.17142 -0.13556 D18 2.20333 -0.00071 0.00000 -0.17932 -0.17975 2.02358 D19 -2.07498 -0.00056 0.00000 -0.18064 -0.18070 -2.25569 D20 3.12552 -0.00060 0.00000 -0.14891 -0.14935 2.97617 D21 -0.99019 -0.00033 0.00000 -0.15713 -0.15769 -1.14787 D22 1.01468 -0.00018 0.00000 -0.15846 -0.15864 0.85605 D23 -1.00078 -0.00045 0.00000 -0.07679 -0.07636 -1.07714 D24 1.16669 -0.00018 0.00000 -0.08501 -0.08469 1.08199 D25 -3.11163 -0.00003 0.00000 -0.08633 -0.08564 3.08591 D26 -1.70990 -0.00118 0.00000 -0.06247 -0.06363 -1.77353 D27 1.55115 -0.00055 0.00000 -0.11856 -0.11946 1.43169 D28 0.85691 -0.00115 0.00000 -0.12920 -0.13010 0.72681 D29 0.49978 -0.00053 0.00000 -0.00745 -0.00752 0.49226 D30 -2.52236 0.00009 0.00000 -0.06353 -0.06334 -2.58570 D31 3.06659 -0.00050 0.00000 -0.07417 -0.07399 2.99260 D32 2.60514 -0.00049 0.00000 -0.02744 -0.02801 2.57714 D33 -0.41699 0.00014 0.00000 -0.08352 -0.08383 -0.50082 D34 -1.11123 -0.00045 0.00000 -0.09416 -0.09447 -1.20570 D35 0.50247 0.00048 0.00000 0.14931 0.14882 0.65130 D36 2.64652 0.00034 0.00000 0.14456 0.14416 2.79068 D37 -1.60518 0.00033 0.00000 0.16261 0.16265 -1.44253 D38 -1.65506 0.00045 0.00000 0.18060 0.18068 -1.47438 D39 0.48899 0.00032 0.00000 0.17585 0.17601 0.66500 D40 2.52047 0.00030 0.00000 0.19389 0.19450 2.71498 D41 2.60180 0.00063 0.00000 0.17219 0.17159 2.77339 D42 -1.53734 0.00049 0.00000 0.16744 0.16692 -1.37041 D43 0.49415 0.00048 0.00000 0.18548 0.18541 0.67956 D44 -0.83241 0.00033 0.00000 -0.03970 -0.03907 -0.87147 D45 -3.01554 0.00003 0.00000 -0.03363 -0.03321 -3.04875 D46 1.29466 -0.00019 0.00000 -0.04931 -0.04892 1.24574 D47 -2.97617 0.00047 0.00000 -0.04419 -0.04381 -3.01998 D48 1.12389 0.00016 0.00000 -0.03811 -0.03796 1.08593 D49 -0.84910 -0.00005 0.00000 -0.05379 -0.05367 -0.90277 D50 1.28614 0.00021 0.00000 -0.05191 -0.05185 1.23430 D51 -0.89698 -0.00010 0.00000 -0.04583 -0.04599 -0.94298 D52 -2.86997 -0.00031 0.00000 -0.06152 -0.06170 -2.93168 D53 0.09216 0.00017 0.00000 -0.04382 -0.04500 0.04716 D54 -2.01067 0.00004 0.00000 -0.03077 -0.03208 -2.04275 D55 2.24342 0.00002 0.00000 -0.03171 -0.03316 2.21026 D56 -2.03597 -0.00007 0.00000 -0.05548 -0.05460 -2.09057 D57 2.14439 -0.00020 0.00000 -0.04243 -0.04169 2.10270 D58 0.11529 -0.00022 0.00000 -0.04337 -0.04276 0.07253 D59 2.21260 -0.00010 0.00000 -0.06307 -0.06299 2.14961 D60 0.10977 -0.00023 0.00000 -0.05002 -0.05008 0.05970 D61 -1.91933 -0.00025 0.00000 -0.05096 -0.05115 -1.97048 D62 0.72766 -0.00048 0.00000 0.01466 0.01311 0.74077 D63 2.92785 -0.00044 0.00000 0.00506 0.00546 2.93331 D64 -1.33434 -0.00040 0.00000 0.01544 0.01533 -1.31901 D65 0.84377 0.00013 0.00000 -0.04079 -0.04169 0.80208 D66 3.04396 0.00016 0.00000 -0.05039 -0.04935 2.99461 D67 -1.21823 0.00020 0.00000 -0.04001 -0.03947 -1.25770 D68 -2.35094 -0.00063 0.00000 0.00096 -0.00205 -2.35300 D69 -0.15075 -0.00060 0.00000 -0.00863 -0.00971 -0.16046 D70 1.87025 -0.00055 0.00000 0.00174 0.00016 1.87041 D71 -2.44350 0.00048 0.00000 0.06487 0.06504 -2.37846 D72 0.69216 0.00035 0.00000 0.05149 0.05119 0.74335 D73 0.10380 0.00058 0.00000 0.00148 0.00254 0.10634 D74 -3.04373 0.00046 0.00000 -0.01189 -0.01131 -3.05504 D75 -3.08918 -0.00015 0.00000 0.04045 0.04051 -3.04867 D76 0.04648 -0.00028 0.00000 0.02707 0.02667 0.07314 D77 2.41347 0.00011 0.00000 -0.00428 -0.00339 2.41007 D78 -0.73347 -0.00033 0.00000 -0.01872 -0.01841 -0.75188 D79 0.15171 0.00041 0.00000 0.01359 0.01419 0.16591 D80 -2.99522 -0.00003 0.00000 -0.00085 -0.00082 -2.99605 D81 -1.91109 0.00033 0.00000 -0.00781 -0.00724 -1.91833 D82 1.22516 -0.00011 0.00000 -0.02225 -0.02226 1.20290 D83 -0.09542 -0.00005 0.00000 -0.01337 -0.01355 -0.10897 D84 3.05072 0.00033 0.00000 -0.00107 -0.00069 3.05003 D85 -0.00126 -0.00033 0.00000 0.00760 0.00717 0.00591 D86 -3.13854 -0.00024 0.00000 0.01731 0.01714 -3.12140 Item Value Threshold Converged? Maximum Force 0.004153 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.356565 0.001800 NO RMS Displacement 0.067615 0.001200 NO Predicted change in Energy=-2.033063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.629384 0.056390 -1.143484 2 6 0 2.362683 -1.092735 -0.778320 3 6 0 2.636999 -1.366391 0.533658 4 6 0 2.380082 -0.380864 1.608771 5 6 0 1.975902 0.982221 1.109545 6 6 0 1.071425 0.919610 -0.128240 7 1 0 3.088711 -2.325260 0.835838 8 1 0 2.645548 -1.805405 -1.571973 9 1 0 1.382697 0.236402 -2.202854 10 1 0 1.590760 -0.815032 2.287227 11 1 0 3.311030 -0.273675 2.233882 12 1 0 1.454632 1.554733 1.921773 13 1 0 2.898239 1.561725 0.834725 14 1 0 0.886636 1.965272 -0.507193 15 6 0 -0.863047 -0.832336 -0.327526 16 6 0 -0.382559 0.383606 0.284518 17 6 0 -1.516366 1.370309 -0.028404 18 8 0 -2.602834 0.697186 -0.552672 19 1 0 -0.283880 -1.740349 -0.438379 20 1 0 -0.278246 0.299015 1.405018 21 6 0 -2.219029 -0.680864 -0.753580 22 8 0 -3.108513 -1.366527 -1.239481 23 8 0 -1.598991 2.581445 0.127042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411226 0.000000 3 C 2.419173 1.368000 0.000000 4 C 2.886113 2.491037 1.480925 0.000000 5 C 2.460361 2.831797 2.506926 1.506848 0.000000 6 C 1.444710 2.477798 2.848672 2.533974 1.534311 7 H 3.423391 2.156790 1.102173 2.209130 3.500385 8 H 2.163902 1.103538 2.150927 3.495272 3.925535 9 H 1.102507 2.180888 3.410383 3.988017 3.446755 10 H 3.539866 3.173415 2.115093 1.127756 2.182977 11 H 3.787278 3.262450 2.130518 1.126462 2.150343 12 H 3.416339 3.888977 3.443518 2.168170 1.122143 13 H 2.790938 3.151966 2.955123 2.154364 1.123413 14 H 2.144848 3.406410 3.904756 3.494573 2.183284 15 C 2.769086 3.267470 3.643786 3.804072 3.662980 16 C 2.488810 3.293260 3.498898 3.157570 2.569308 17 C 3.586856 4.655748 5.005585 4.574851 3.693437 18 O 4.321035 5.283095 5.735356 5.537461 4.879449 19 H 2.717724 2.745771 3.101005 3.624323 3.862003 20 H 3.192614 3.698438 3.468645 2.751447 2.373870 21 C 3.937747 4.600254 5.070299 5.179047 4.882062 22 O 4.947887 5.497420 6.012897 6.261689 6.073369 23 O 4.290985 5.478517 5.804685 5.177241 4.037659 6 7 8 9 10 6 C 0.000000 7 H 3.940567 0.000000 8 H 3.462359 2.502838 0.000000 9 H 2.206283 4.325072 2.482293 0.000000 10 H 3.018803 2.575107 4.121510 4.616235 0.000000 11 H 3.466898 2.492580 4.156151 4.864490 1.804229 12 H 2.180088 4.347851 4.991499 4.330787 2.401639 13 H 2.162605 3.891649 4.146518 3.644205 3.077050 14 H 1.127458 5.006149 4.294826 2.471909 4.004330 15 C 2.617482 4.381624 3.847824 3.114871 3.585862 16 C 1.603664 4.437524 4.172260 3.053656 3.056397 17 C 2.628643 5.967485 5.457957 3.797176 4.448831 18 O 3.705373 6.592179 5.903172 4.338188 5.285647 19 H 3.001402 3.652413 3.141785 3.130238 3.435028 20 H 2.134861 4.306644 4.673289 3.972328 2.347888 21 C 3.712095 5.779480 5.059492 3.989261 4.876372 22 O 4.892153 6.605430 5.780344 4.865022 5.901270 23 O 3.155628 6.822954 6.336184 4.451753 5.135852 11 12 13 14 15 11 H 0.000000 12 H 2.624252 0.000000 13 H 2.344510 1.807131 0.000000 14 H 4.289995 2.528050 2.451558 0.000000 15 C 4.929080 4.016103 4.607562 3.304585 0.000000 16 C 4.227841 2.725328 3.529068 2.177000 1.443600 17 C 5.578922 3.558656 4.502263 2.521436 2.316883 18 O 6.609178 4.829212 5.738823 3.713019 2.327442 19 H 4.713330 4.410249 4.759239 3.886704 1.082687 20 H 3.727988 2.201530 3.465506 2.791042 2.150268 21 C 6.298593 5.064700 5.808471 4.087529 1.429388 22 O 7.380319 6.272925 6.997004 5.253414 2.481761 23 O 6.057953 3.687793 4.665375 2.638232 3.521668 16 17 18 19 20 16 C 0.000000 17 C 1.535260 0.000000 18 O 2.393499 1.381435 0.000000 19 H 2.245774 3.370949 3.366331 0.000000 20 H 1.128520 2.176077 3.065093 2.749026 0.000000 21 C 2.362914 2.286247 1.444539 2.228601 3.063714 22 O 3.579995 3.389973 2.233010 2.959740 4.216374 23 O 2.516944 1.223863 2.240568 4.552705 2.930372 21 22 23 21 C 0.000000 22 O 1.223690 0.000000 23 O 3.435492 4.442131 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327210 0.381920 -1.373599 2 6 0 -2.264344 1.290981 -0.837923 3 6 0 -2.862900 1.056584 0.369641 4 6 0 -2.734640 -0.243429 1.067247 5 6 0 -2.057486 -1.314516 0.251879 6 6 0 -0.910234 -0.771539 -0.610152 7 1 0 -3.489671 1.821866 0.855734 8 1 0 -2.447118 2.233462 -1.382093 9 1 0 -0.824789 0.610198 -2.328054 10 1 0 -2.182432 -0.058628 2.033036 11 1 0 -3.762168 -0.605140 1.354068 12 1 0 -1.666608 -2.124749 0.922657 13 1 0 -2.811612 -1.786713 -0.433964 14 1 0 -0.512617 -1.599211 -1.264384 15 6 0 0.780021 1.001139 0.312812 16 6 0 0.331219 -0.370890 0.322593 17 6 0 1.622445 -1.133406 -0.006537 18 8 0 2.705212 -0.276410 0.032645 19 1 0 0.130791 1.865293 0.375647 20 1 0 -0.035563 -0.705090 1.336170 21 6 0 2.205370 1.064965 0.226457 22 8 0 3.087641 1.912475 0.253691 23 8 0 1.820689 -2.313833 -0.261752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4409991 0.5772499 0.4699340 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.5001702734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.015958 -0.000579 0.000016 Ang= -1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.196470844710E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003361875 -0.001037841 0.003805787 2 6 -0.002203936 0.000192277 0.000992365 3 6 0.002360745 0.006516949 -0.003179430 4 6 0.002405296 -0.009355007 0.002418114 5 6 -0.006928562 0.005009878 -0.007505987 6 6 0.001062292 0.000740151 -0.001081584 7 1 0.000091059 0.000080151 -0.000244225 8 1 0.000460894 0.000177156 0.000356461 9 1 -0.000619299 -0.000539453 0.000457380 10 1 -0.000545742 0.000729233 -0.000116857 11 1 0.000197707 -0.001015042 0.000576043 12 1 0.000181767 -0.000581144 -0.000051067 13 1 -0.000520513 0.000594243 -0.000326468 14 1 -0.000018123 -0.000255674 0.000120033 15 6 -0.000561362 -0.007799852 0.005846246 16 6 -0.000224241 0.002279563 0.000747892 17 6 0.000017408 -0.001709149 0.001165442 18 8 0.002517486 0.001646987 0.000197191 19 1 -0.001431513 -0.001309144 -0.000011501 20 1 -0.000851327 -0.000606665 -0.000214000 21 6 0.002466631 0.007976629 -0.003770792 22 8 -0.001040143 -0.001569021 0.000056722 23 8 -0.000178399 -0.000165225 -0.000237764 ------------------------------------------------------------------- Cartesian Forces: Max 0.009355007 RMS 0.002782168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007199727 RMS 0.001033559 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 24 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 --- -0.02822 -0.00168 0.00108 0.00527 0.00670 Eigenvalues --- 0.00795 0.01272 0.01422 0.01638 0.01943 Eigenvalues --- 0.02301 0.02496 0.02788 0.02986 0.03064 Eigenvalues --- 0.03167 0.03468 0.03520 0.03729 0.03975 Eigenvalues --- 0.04265 0.04522 0.04924 0.05384 0.05765 Eigenvalues --- 0.05980 0.06431 0.06726 0.07460 0.08379 Eigenvalues --- 0.09294 0.09651 0.09923 0.10104 0.11594 Eigenvalues --- 0.12544 0.13512 0.14160 0.19598 0.20276 Eigenvalues --- 0.23466 0.24763 0.26438 0.30741 0.33365 Eigenvalues --- 0.35393 0.37668 0.38065 0.39444 0.39598 Eigenvalues --- 0.39669 0.39942 0.40163 0.40548 0.40839 Eigenvalues --- 0.42806 0.43767 0.44988 0.49543 0.55822 Eigenvalues --- 0.60143 0.92558 0.94025 Eigenvectors required to have negative eigenvalues: R8 D71 D72 D34 D31 1 0.52275 -0.27555 -0.27223 0.20201 0.19667 D28 D57 D54 R16 D60 1 0.18977 -0.18651 -0.18328 0.16676 -0.16259 RFO step: Lambda0=2.100990311D-06 Lambda=-4.10470584D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.04922591 RMS(Int)= 0.00985081 Iteration 2 RMS(Cart)= 0.01317540 RMS(Int)= 0.00103853 Iteration 3 RMS(Cart)= 0.00018775 RMS(Int)= 0.00099600 Iteration 4 RMS(Cart)= 0.00000189 RMS(Int)= 0.00099600 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66683 -0.00139 0.00000 -0.00869 -0.00748 2.65935 R2 2.73011 -0.00127 0.00000 -0.01036 -0.01013 2.71997 R3 2.08344 -0.00039 0.00000 0.00122 0.00122 2.08466 R4 2.58514 -0.00207 0.00000 -0.00914 -0.00811 2.57703 R5 2.08539 -0.00025 0.00000 -0.00022 -0.00022 2.08517 R6 2.79854 -0.00269 0.00000 -0.01474 -0.01420 2.78434 R7 2.08281 -0.00010 0.00000 -0.00090 -0.00090 2.08190 R8 6.88576 -0.00010 0.00000 0.24410 0.24196 7.12772 R9 2.84753 0.00720 0.00000 0.06405 0.06472 2.91225 R10 2.13115 0.00003 0.00000 -0.00200 -0.00200 2.12915 R11 2.12870 0.00039 0.00000 -0.00218 -0.00218 2.12652 R12 2.89943 -0.00597 0.00000 -0.03598 -0.03501 2.86442 R13 2.12054 -0.00042 0.00000 -0.00188 -0.00188 2.11867 R14 2.12294 -0.00004 0.00000 -0.00065 -0.00065 2.12229 R15 2.13059 -0.00027 0.00000 0.00016 0.00016 2.13075 R16 3.03049 -0.00113 0.00000 0.01779 0.01877 3.04925 R17 2.72801 -0.00051 0.00000 -0.00391 -0.00549 2.72252 R18 2.04598 0.00033 0.00000 0.00057 0.00057 2.04656 R19 2.70115 -0.00008 0.00000 -0.00052 -0.00168 2.69947 R20 2.90122 -0.00195 0.00000 -0.01151 -0.01122 2.89000 R21 2.13259 -0.00025 0.00000 -0.00026 -0.00026 2.13234 R22 2.61053 -0.00222 0.00000 -0.00327 -0.00166 2.60888 R23 2.31277 -0.00018 0.00000 0.00080 0.00080 2.31357 R24 2.72978 0.00019 0.00000 0.01074 0.01147 2.74125 R25 2.31244 0.00161 0.00000 0.00193 0.00193 2.31437 A1 2.10061 0.00128 0.00000 0.02275 0.02197 2.12259 A2 2.09191 -0.00068 0.00000 -0.00888 -0.00860 2.08331 A3 2.08434 -0.00065 0.00000 -0.01371 -0.01319 2.07114 A4 2.11209 0.00057 0.00000 0.01058 0.01058 2.12267 A5 2.06344 0.00008 0.00000 0.00093 0.00088 2.06432 A6 2.10499 -0.00064 0.00000 -0.01010 -0.01026 2.09473 A7 2.12743 0.00019 0.00000 -0.00389 -0.00580 2.12163 A8 2.11666 0.00005 0.00000 -0.00810 -0.00797 2.10869 A9 1.10560 0.00023 0.00000 0.00497 0.00434 1.10994 A10 2.03870 -0.00022 0.00000 0.01272 0.01417 2.05287 A11 1.47807 -0.00091 0.00000 -0.06680 -0.06723 1.41083 A12 2.19688 0.00051 0.00000 0.04668 0.04767 2.24455 A13 1.99106 -0.00192 0.00000 -0.02861 -0.02829 1.96277 A14 1.87755 0.00142 0.00000 0.02593 0.02568 1.90323 A15 1.89950 -0.00023 0.00000 0.00913 0.00868 1.90818 A16 1.93888 -0.00041 0.00000 -0.02158 -0.02249 1.91639 A17 1.89594 0.00160 0.00000 0.01314 0.01421 1.91015 A18 1.85585 -0.00037 0.00000 0.00455 0.00442 1.86027 A19 1.96978 0.00108 0.00000 0.01312 0.01179 1.98157 A20 1.92444 -0.00024 0.00000 -0.02396 -0.02372 1.90071 A21 1.90441 -0.00012 0.00000 -0.00566 -0.00529 1.89912 A22 1.90806 -0.00040 0.00000 0.01467 0.01490 1.92297 A23 1.88356 -0.00052 0.00000 0.00276 0.00346 1.88702 A24 1.87054 0.00015 0.00000 -0.00112 -0.00153 1.86901 A25 1.94296 -0.00105 0.00000 -0.01471 -0.01543 1.92753 A26 1.96195 0.00071 0.00000 -0.00832 -0.00808 1.95387 A27 1.90850 0.00148 0.00000 0.04031 0.04073 1.94923 A28 1.90702 0.00024 0.00000 0.02110 0.02139 1.92841 A29 1.91822 -0.00103 0.00000 -0.03359 -0.03394 1.88428 A30 1.82131 -0.00034 0.00000 -0.00502 -0.00456 1.81675 A31 1.26981 0.00047 0.00000 -0.02836 -0.02834 1.24147 A32 0.91151 0.00115 0.00000 0.04985 0.04932 0.96083 A33 3.06674 0.00030 0.00000 0.02547 0.02385 3.09060 A34 2.17946 0.00163 0.00000 0.02476 0.02282 2.20227 A35 1.93142 -0.00074 0.00000 -0.00041 0.00292 1.93434 A36 2.17222 -0.00088 0.00000 -0.02376 -0.02614 2.14609 A37 2.06483 -0.00082 0.00000 -0.01384 -0.01484 2.04998 A38 1.98483 -0.00022 0.00000 0.00796 0.01137 1.99620 A39 1.76889 0.00081 0.00000 0.00770 0.00635 1.77524 A40 1.78147 0.00066 0.00000 0.00906 0.00735 1.78882 A41 1.96989 0.00004 0.00000 -0.00351 -0.00258 1.96732 A42 1.89527 -0.00054 0.00000 -0.00809 -0.00810 1.88717 A43 1.92305 0.00016 0.00000 -0.00188 -0.00214 1.92091 A44 2.29159 0.00022 0.00000 0.00544 0.00555 2.29714 A45 2.06838 -0.00038 0.00000 -0.00341 -0.00330 2.06507 A46 1.88458 0.00032 0.00000 0.00337 0.00382 1.88840 A47 1.88776 -0.00042 0.00000 -0.00551 -0.00788 1.87989 A48 2.41665 -0.00050 0.00000 -0.00281 -0.00164 2.41501 A49 1.97864 0.00092 0.00000 0.00841 0.00959 1.98823 D1 -0.07654 -0.00005 0.00000 0.04788 0.04906 -0.02748 D2 2.98718 0.00008 0.00000 0.06789 0.06883 3.05601 D3 -3.09685 0.00045 0.00000 0.04729 0.04831 -3.04854 D4 -0.03313 0.00057 0.00000 0.06730 0.06808 0.03495 D5 0.59518 0.00000 0.00000 -0.06109 -0.06105 0.53413 D6 2.74129 0.00005 0.00000 -0.05057 -0.05048 2.69081 D7 -1.52769 0.00097 0.00000 -0.03649 -0.03526 -1.56295 D8 -2.66717 -0.00049 0.00000 -0.06019 -0.06001 -2.72718 D9 -0.52106 -0.00045 0.00000 -0.04967 -0.04944 -0.57050 D10 1.49315 0.00048 0.00000 -0.03558 -0.03422 1.45893 D11 -0.17617 0.00072 0.00000 0.02882 0.02938 -0.14679 D12 2.99660 0.00014 0.00000 -0.00056 -0.00035 2.99625 D13 0.94529 -0.00056 0.00000 -0.06053 -0.06076 0.88453 D14 3.04514 0.00056 0.00000 0.00781 0.00876 3.05390 D15 -0.06527 -0.00002 0.00000 -0.02156 -0.02098 -0.08624 D16 -2.11658 -0.00072 0.00000 -0.08154 -0.08139 -2.19797 D17 -0.13556 0.00005 0.00000 -0.07642 -0.07578 -0.21134 D18 2.02358 -0.00072 0.00000 -0.10424 -0.10493 1.91864 D19 -2.25569 -0.00054 0.00000 -0.08074 -0.08119 -2.33688 D20 2.97617 0.00061 0.00000 -0.04863 -0.04733 2.92885 D21 -1.14787 -0.00016 0.00000 -0.07645 -0.07648 -1.22435 D22 0.85605 0.00002 0.00000 -0.05295 -0.05273 0.80331 D23 -1.07714 0.00062 0.00000 -0.02919 -0.02632 -1.10346 D24 1.08199 -0.00016 0.00000 -0.05701 -0.05547 1.02653 D25 3.08591 0.00003 0.00000 -0.03351 -0.03173 3.05419 D26 -1.77353 0.00065 0.00000 -0.01144 -0.01200 -1.78553 D27 1.43169 0.00041 0.00000 -0.06864 -0.06838 1.36332 D28 0.72681 -0.00018 0.00000 -0.19885 -0.19929 0.52752 D29 0.49226 0.00143 0.00000 0.02988 0.02995 0.52221 D30 -2.58570 0.00119 0.00000 -0.02732 -0.02643 -2.61212 D31 2.99260 0.00059 0.00000 -0.15753 -0.15734 2.83526 D32 2.57714 0.00059 0.00000 0.00816 0.00755 2.58468 D33 -0.50082 0.00035 0.00000 -0.04905 -0.04883 -0.54965 D34 -1.20570 -0.00025 0.00000 -0.17925 -0.17975 -1.38545 D35 0.65130 0.00040 0.00000 0.06853 0.06906 0.72036 D36 2.79068 0.00047 0.00000 0.07918 0.07905 2.86973 D37 -1.44253 0.00044 0.00000 0.06050 0.06074 -1.38179 D38 -1.47438 0.00024 0.00000 0.07180 0.07224 -1.40215 D39 0.66500 0.00032 0.00000 0.08245 0.08222 0.74722 D40 2.71498 0.00029 0.00000 0.06377 0.06391 2.77889 D41 2.77339 -0.00002 0.00000 0.07070 0.07139 2.84478 D42 -1.37041 0.00005 0.00000 0.08134 0.08137 -1.28904 D43 0.67956 0.00002 0.00000 0.06266 0.06306 0.74263 D44 -0.87147 0.00043 0.00000 0.00415 0.00379 -0.86769 D45 -3.04875 0.00009 0.00000 0.00989 0.00973 -3.03902 D46 1.24574 0.00091 0.00000 0.02250 0.02224 1.26798 D47 -3.01998 0.00028 0.00000 0.01517 0.01519 -3.00480 D48 1.08593 -0.00007 0.00000 0.02092 0.02113 1.10705 D49 -0.90277 0.00076 0.00000 0.03352 0.03364 -0.86913 D50 1.23430 0.00060 0.00000 0.00715 0.00699 1.24128 D51 -0.94298 0.00025 0.00000 0.01289 0.01293 -0.93005 D52 -2.93168 0.00108 0.00000 0.02550 0.02544 -2.90624 D53 0.04716 -0.00158 0.00000 -0.06852 -0.06948 -0.02231 D54 -2.04275 -0.00164 0.00000 -0.07685 -0.07745 -2.12020 D55 2.21026 -0.00138 0.00000 -0.07536 -0.07675 2.13351 D56 -2.09057 -0.00058 0.00000 -0.05480 -0.05402 -2.14459 D57 2.10270 -0.00064 0.00000 -0.06312 -0.06199 2.04071 D58 0.07253 -0.00039 0.00000 -0.06164 -0.06129 0.01123 D59 2.14961 -0.00019 0.00000 -0.06079 -0.06067 2.08894 D60 0.05970 -0.00025 0.00000 -0.06912 -0.06864 -0.00895 D61 -1.97048 0.00000 0.00000 -0.06763 -0.06795 -2.03843 D62 0.74077 0.00026 0.00000 0.01526 0.01491 0.75568 D63 2.93331 -0.00003 0.00000 0.02408 0.02604 2.95935 D64 -1.31901 -0.00026 0.00000 0.01823 0.01960 -1.29941 D65 0.80208 0.00015 0.00000 -0.03641 -0.03902 0.76305 D66 2.99461 -0.00014 0.00000 -0.02759 -0.02789 2.96672 D67 -1.25770 -0.00037 0.00000 -0.03344 -0.03434 -1.29204 D68 -2.35300 0.00010 0.00000 0.01101 0.00729 -2.34570 D69 -0.16046 -0.00018 0.00000 0.01983 0.01842 -0.14204 D70 1.87041 -0.00042 0.00000 0.01398 0.01198 1.88239 D71 -2.37846 0.00096 0.00000 0.17645 0.17666 -2.20180 D72 0.74335 0.00086 0.00000 0.18335 0.18328 0.92663 D73 0.10634 0.00020 0.00000 -0.01020 -0.00874 0.09759 D74 -3.05504 0.00010 0.00000 -0.00330 -0.00212 -3.05716 D75 -3.04867 0.00018 0.00000 0.03743 0.03626 -3.01241 D76 0.07314 0.00008 0.00000 0.04433 0.04288 0.11602 D77 2.41007 -0.00057 0.00000 -0.03060 -0.03019 2.37988 D78 -0.75188 -0.00036 0.00000 -0.02197 -0.02205 -0.77392 D79 0.16591 0.00012 0.00000 -0.02479 -0.02406 0.14184 D80 -2.99605 0.00033 0.00000 -0.01616 -0.01592 -3.01196 D81 -1.91833 -0.00003 0.00000 -0.02185 -0.02129 -1.93962 D82 1.20290 0.00018 0.00000 -0.01322 -0.01314 1.18976 D83 -0.10897 0.00009 0.00000 0.02033 0.02013 -0.08884 D84 3.05003 -0.00009 0.00000 0.01283 0.01310 3.06313 D85 0.00591 -0.00023 0.00000 -0.00695 -0.00757 -0.00166 D86 -3.12140 -0.00015 0.00000 -0.01184 -0.01229 -3.13369 Item Value Threshold Converged? Maximum Force 0.007200 0.000450 NO RMS Force 0.001034 0.000300 NO Maximum Displacement 0.305110 0.001800 NO RMS Displacement 0.061928 0.001200 NO Predicted change in Energy=-2.679084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.657482 0.008890 -1.145591 2 6 0 2.450240 -1.088471 -0.761235 3 6 0 2.723139 -1.349215 0.549200 4 6 0 2.359190 -0.400618 1.616271 5 6 0 1.940916 0.975609 1.063080 6 6 0 1.067840 0.891137 -0.173127 7 1 0 3.227877 -2.282501 0.845760 8 1 0 2.807005 -1.776260 -1.546861 9 1 0 1.386667 0.135022 -2.207523 10 1 0 1.519058 -0.838126 2.226362 11 1 0 3.231724 -0.273831 2.315503 12 1 0 1.413325 1.546679 1.870856 13 1 0 2.865427 1.555852 0.798726 14 1 0 0.881318 1.919752 -0.595631 15 6 0 -0.904437 -0.813867 -0.334404 16 6 0 -0.393928 0.383106 0.283847 17 6 0 -1.518237 1.389442 0.034748 18 8 0 -2.619836 0.747331 -0.494509 19 1 0 -0.350150 -1.726610 -0.514779 20 1 0 -0.260506 0.274709 1.399059 21 6 0 -2.264279 -0.638285 -0.735162 22 8 0 -3.170422 -1.307026 -1.216415 23 8 0 -1.588145 2.595756 0.231715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407266 0.000000 3 C 2.419172 1.363708 0.000000 4 C 2.878884 2.476685 1.473410 0.000000 5 C 2.427572 2.801421 2.506143 1.541095 0.000000 6 C 1.439347 2.485105 2.877663 2.556983 1.515785 7 H 3.417908 2.147757 1.101695 2.211287 3.509812 8 H 2.160829 1.103424 2.140764 3.478266 3.890332 9 H 1.103154 2.172527 3.404209 3.981722 3.422079 10 H 3.479464 3.139349 2.126946 1.126697 2.195638 11 H 3.812786 3.277296 2.129539 1.125307 2.189942 12 H 3.394607 3.866150 3.442179 2.179780 1.121149 13 H 2.762714 3.098112 2.919233 2.180007 1.123069 14 H 2.134544 3.396814 3.922893 3.529977 2.182998 15 C 2.810406 3.392853 3.771825 3.824548 3.640223 16 C 2.528164 3.368535 3.575955 3.157410 2.531751 17 C 3.658458 4.745782 5.074857 4.554116 3.632419 18 O 4.389151 5.398794 5.833713 5.528460 4.824796 19 H 2.727723 2.882733 3.274078 3.693258 3.878223 20 H 3.197590 3.724684 3.501647 2.714048 2.334610 21 C 3.995934 4.736036 5.198975 5.192512 4.849948 22 O 5.004529 5.643297 6.152499 6.278718 6.044196 23 O 4.372978 5.555901 5.852415 5.145552 3.971186 6 7 8 9 10 6 C 0.000000 7 H 3.971884 0.000000 8 H 3.467974 2.481542 0.000000 9 H 2.193656 4.307785 2.471201 0.000000 10 H 2.991905 2.629133 4.095866 4.541353 0.000000 11 H 3.497545 2.488958 4.165998 4.901955 1.805436 12 H 2.174158 4.359592 4.966393 4.315862 2.413475 13 H 2.148874 3.855715 4.075311 3.639096 3.095478 14 H 1.127542 5.024230 4.274765 2.457404 3.997030 15 C 2.612073 4.541552 4.021325 3.107752 3.525825 16 C 1.613595 4.531962 4.273210 3.072293 2.987356 17 C 2.641840 6.055287 5.588459 3.878120 4.357797 18 O 3.704446 6.721008 6.076722 4.400159 5.200698 19 H 2.996668 3.868121 3.321941 3.057383 3.434705 20 H 2.148548 4.360537 4.721710 3.967383 2.256032 21 C 3.709182 5.946977 5.260395 4.011889 4.808763 22 O 4.887048 6.792816 6.004916 4.881481 5.836421 23 O 3.181805 6.882479 6.449434 4.566684 5.042309 11 12 13 14 15 11 H 0.000000 12 H 2.611234 0.000000 13 H 2.404689 1.805034 0.000000 14 H 4.337155 2.550642 2.452211 0.000000 15 C 4.941809 3.975849 4.594717 3.275643 0.000000 16 C 4.207677 2.671828 3.501975 2.181975 1.440694 17 C 5.525437 3.462668 4.452849 2.537020 2.316807 18 O 6.571125 4.743448 5.693352 3.693626 2.324987 19 H 4.790708 4.417638 4.779099 3.849547 1.082991 20 H 3.651909 2.154579 3.431207 2.826432 2.145819 21 C 6.296462 5.009009 5.786270 4.056822 1.428497 22 O 7.384404 6.219777 6.977703 5.216711 2.481096 23 O 5.983965 3.577173 4.608384 2.690675 3.523277 16 17 18 19 20 16 C 0.000000 17 C 1.529324 0.000000 18 O 2.386035 1.380557 0.000000 19 H 2.256241 3.372860 3.357420 0.000000 20 H 1.128384 2.164685 3.061929 2.770576 0.000000 21 C 2.362166 2.293691 1.450609 2.212896 3.066523 22 O 3.579979 3.400892 2.246036 2.936372 4.220214 23 O 2.514894 1.224287 2.237959 4.557712 2.917632 21 22 23 21 C 0.000000 22 O 1.224710 0.000000 23 O 3.442533 4.453358 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387104 0.443235 -1.349395 2 6 0 -2.388671 1.263547 -0.797717 3 6 0 -2.962709 0.979524 0.406240 4 6 0 -2.699758 -0.290433 1.105528 5 6 0 -1.986270 -1.320032 0.207845 6 6 0 -0.895300 -0.717672 -0.655028 7 1 0 -3.644156 1.697393 0.890003 8 1 0 -2.666734 2.184386 -1.338346 9 1 0 -0.885813 0.754188 -2.281578 10 1 0 -2.075293 -0.084000 2.020336 11 1 0 -3.672278 -0.722574 1.471281 12 1 0 -1.563881 -2.133684 0.853239 13 1 0 -2.744459 -1.796561 -0.469913 14 1 0 -0.482193 -1.489940 -1.365165 15 6 0 0.807793 1.010996 0.311465 16 6 0 0.352860 -0.355947 0.301497 17 6 0 1.634336 -1.128784 -0.013742 18 8 0 2.720739 -0.277529 0.018366 19 1 0 0.180737 1.893246 0.347606 20 1 0 -0.024072 -0.697152 1.308845 21 6 0 2.232187 1.072955 0.222762 22 8 0 3.115663 1.920325 0.259520 23 8 0 1.830344 -2.311501 -0.262014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4510366 0.5657922 0.4634556 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.6907193557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.008771 -0.004212 -0.005424 Ang= -1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.198440804734E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004633559 -0.001350913 -0.003107478 2 6 0.001013753 -0.002471258 -0.002660801 3 6 0.000688807 0.001765219 -0.001082074 4 6 -0.004316213 0.012671877 -0.003407239 5 6 0.009360181 -0.006647677 0.012997943 6 6 -0.005068929 -0.001311627 -0.000696944 7 1 0.000889844 0.000156362 0.000746626 8 1 -0.000279215 -0.000169611 -0.000567453 9 1 0.000249125 -0.000232496 -0.000249731 10 1 0.000457085 -0.000473122 -0.000714416 11 1 -0.000862381 0.001115358 -0.000560547 12 1 -0.000004159 0.000101895 0.000137800 13 1 0.000258550 -0.000422129 0.000542635 14 1 -0.000549329 -0.000039069 0.000745231 15 6 0.001245797 -0.009215202 0.001390300 16 6 0.003543939 -0.002116227 0.000147894 17 6 -0.000961017 0.000214082 -0.002058341 18 8 -0.000596363 -0.003017395 -0.001213292 19 1 0.000421372 -0.000763757 0.001704913 20 1 -0.000388936 -0.000571245 -0.000345482 21 6 -0.001936716 0.011378842 -0.003553200 22 8 0.001428391 0.002282738 0.001730200 23 8 0.000039972 -0.000884646 0.000073457 ------------------------------------------------------------------- Cartesian Forces: Max 0.012997943 RMS 0.003532056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010975626 RMS 0.001571196 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 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 --- -0.02721 -0.00435 0.00110 0.00535 0.00696 Eigenvalues --- 0.00818 0.01281 0.01449 0.01605 0.01923 Eigenvalues --- 0.02273 0.02492 0.02798 0.02958 0.03022 Eigenvalues --- 0.03146 0.03359 0.03531 0.03703 0.03988 Eigenvalues --- 0.04403 0.04504 0.04900 0.05388 0.05733 Eigenvalues --- 0.06176 0.06416 0.06740 0.07382 0.08422 Eigenvalues --- 0.09247 0.09641 0.09915 0.10050 0.11473 Eigenvalues --- 0.12171 0.13609 0.14169 0.19518 0.20134 Eigenvalues --- 0.23651 0.24793 0.26551 0.30660 0.33280 Eigenvalues --- 0.35165 0.37657 0.38044 0.39430 0.39599 Eigenvalues --- 0.39668 0.39948 0.40110 0.40534 0.40804 Eigenvalues --- 0.42768 0.43747 0.44908 0.49532 0.55736 Eigenvalues --- 0.59915 0.92560 0.94033 Eigenvectors required to have negative eigenvalues: R8 D71 D72 D34 D31 1 0.47413 -0.30318 -0.30174 0.23224 0.22360 D28 D54 D57 R16 D60 1 0.22319 -0.17205 -0.17138 0.16361 -0.15070 RFO step: Lambda0=1.311004514D-04 Lambda=-6.18161531D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.809 Iteration 1 RMS(Cart)= 0.00613447 RMS(Int)= 0.04430197 Iteration 2 RMS(Cart)= 0.00349393 RMS(Int)= 0.04148652 Iteration 3 RMS(Cart)= 0.00295478 RMS(Int)= 0.03910813 Iteration 4 RMS(Cart)= 0.00254050 RMS(Int)= 0.03706494 Iteration 5 RMS(Cart)= 0.00221411 RMS(Int)= 0.03528544 Iteration 6 RMS(Cart)= 0.00195176 RMS(Int)= 0.03371764 Iteration 7 RMS(Cart)= 0.00173719 RMS(Int)= 0.03232282 Iteration 8 RMS(Cart)= 0.00155915 RMS(Int)= 0.03107142 Iteration 9 RMS(Cart)= 0.00140954 RMS(Int)= 0.02994045 Iteration 10 RMS(Cart)= 0.00128244 RMS(Int)= 0.02891174 Iteration 11 RMS(Cart)= 0.00117340 RMS(Int)= 0.02797072 Iteration 12 RMS(Cart)= 0.00107905 RMS(Int)= 0.02710553 Iteration 13 RMS(Cart)= 0.00099678 RMS(Int)= 0.02630646 Iteration 14 RMS(Cart)= 0.00092452 RMS(Int)= 0.02556542 Iteration 15 RMS(Cart)= 0.00086067 RMS(Int)= 0.02487567 Iteration 16 RMS(Cart)= 0.00080391 RMS(Int)= 0.02423148 Iteration 17 RMS(Cart)= 0.00075319 RMS(Int)= 0.02362801 Iteration 18 RMS(Cart)= 0.00070764 RMS(Int)= 0.02306110 Iteration 19 RMS(Cart)= 0.00066656 RMS(Int)= 0.02252714 Iteration 20 RMS(Cart)= 0.00062934 RMS(Int)= 0.02202305 Iteration 21 RMS(Cart)= 0.00059551 RMS(Int)= 0.02154609 Iteration 22 RMS(Cart)= 0.00056463 RMS(Int)= 0.02109390 Iteration 23 RMS(Cart)= 0.00053637 RMS(Int)= 0.02066438 Iteration 24 RMS(Cart)= 0.00051041 RMS(Int)= 0.02025568 Iteration 25 RMS(Cart)= 0.00048649 RMS(Int)= 0.01986615 Iteration 26 RMS(Cart)= 0.00046437 RMS(Int)= 0.01949436 Iteration 27 RMS(Cart)= 0.00044393 RMS(Int)= 0.01913895 Iteration 28 RMS(Cart)= 0.00042496 RMS(Int)= 0.01879876 Iteration 29 RMS(Cart)= 0.00040731 RMS(Int)= 0.01847271 Iteration 30 RMS(Cart)= 0.00039085 RMS(Int)= 0.01815986 Iteration 31 RMS(Cart)= 0.00037548 RMS(Int)= 0.01785933 Iteration 32 RMS(Cart)= 0.00036109 RMS(Int)= 0.01757033 Iteration 33 RMS(Cart)= 0.00034760 RMS(Int)= 0.01729213 Iteration 34 RMS(Cart)= 0.00033493 RMS(Int)= 0.01702410 Iteration 35 RMS(Cart)= 0.00032302 RMS(Int)= 0.01676561 Iteration 36 RMS(Cart)= 0.00031179 RMS(Int)= 0.01651612 Iteration 37 RMS(Cart)= 0.00030120 RMS(Int)= 0.01627512 Iteration 38 RMS(Cart)= 0.00029119 RMS(Int)= 0.01604214 Iteration 39 RMS(Cart)= 0.00028172 RMS(Int)= 0.01581674 Iteration 40 RMS(Cart)= 0.00027275 RMS(Int)= 0.01559854 Iteration 41 RMS(Cart)= 0.00026424 RMS(Int)= 0.01538715 Iteration 42 RMS(Cart)= 0.00025616 RMS(Int)= 0.01518224 Iteration 43 RMS(Cart)= 0.00024848 RMS(Int)= 0.01498348 Iteration 44 RMS(Cart)= 0.00024118 RMS(Int)= 0.01479057 Iteration 45 RMS(Cart)= 0.00023421 RMS(Int)= 0.01460324 Iteration 46 RMS(Cart)= 0.00022758 RMS(Int)= 0.01442123 Iteration 47 RMS(Cart)= 0.00022125 RMS(Int)= 0.01424429 Iteration 48 RMS(Cart)= 0.00021520 RMS(Int)= 0.01407219 Iteration 49 RMS(Cart)= 0.00020941 RMS(Int)= 0.01390473 Iteration 50 RMS(Cart)= 0.00020388 RMS(Int)= 0.01374171 Iteration 51 RMS(Cart)= 0.00019858 RMS(Int)= 0.01358293 Iteration 52 RMS(Cart)= 0.00019350 RMS(Int)= 0.01342822 Iteration 53 RMS(Cart)= 0.00018863 RMS(Int)= 0.01327741 Iteration 54 RMS(Cart)= 0.00018396 RMS(Int)= 0.01313034 Iteration 55 RMS(Cart)= 0.00017947 RMS(Int)= 0.01298687 Iteration 56 RMS(Cart)= 0.00017516 RMS(Int)= 0.01284686 Iteration 57 RMS(Cart)= 0.00017101 RMS(Int)= 0.01271016 Iteration 58 RMS(Cart)= 0.00016702 RMS(Int)= 0.01257667 Iteration 59 RMS(Cart)= 0.00016318 RMS(Int)= 0.01244625 Iteration 60 RMS(Cart)= 0.00015948 RMS(Int)= 0.01231880 Iteration 61 RMS(Cart)= 0.00015591 RMS(Int)= 0.01219421 Iteration 62 RMS(Cart)= 0.00015247 RMS(Int)= 0.01207237 Iteration 63 RMS(Cart)= 0.00014915 RMS(Int)= 0.01195319 Iteration 64 RMS(Cart)= 0.00014594 RMS(Int)= 0.01183658 Iteration 65 RMS(Cart)= 0.00014285 RMS(Int)= 0.01172245 Iteration 66 RMS(Cart)= 0.00013985 RMS(Int)= 0.01161072 Iteration 67 RMS(Cart)= 0.00013696 RMS(Int)= 0.01150131 Iteration 68 RMS(Cart)= 0.00013416 RMS(Int)= 0.01139413 Iteration 69 RMS(Cart)= 0.00013146 RMS(Int)= 0.01128913 Iteration 70 RMS(Cart)= 0.00012884 RMS(Int)= 0.01118622 Iteration 71 RMS(Cart)= 0.00012630 RMS(Int)= 0.01108535 Iteration 72 RMS(Cart)= 0.00012384 RMS(Int)= 0.01098645 Iteration 73 RMS(Cart)= 0.00012145 RMS(Int)= 0.01088946 Iteration 74 RMS(Cart)= 0.00011914 RMS(Int)= 0.01079431 Iteration 75 RMS(Cart)= 0.00011690 RMS(Int)= 0.01070097 Iteration 76 RMS(Cart)= 0.00011473 RMS(Int)= 0.01060937 Iteration 77 RMS(Cart)= 0.00011261 RMS(Int)= 0.01051946 Iteration 78 RMS(Cart)= 0.00011056 RMS(Int)= 0.01043119 Iteration 79 RMS(Cart)= 0.00010857 RMS(Int)= 0.01034452 Iteration 80 RMS(Cart)= 0.00010664 RMS(Int)= 0.01025940 Iteration 81 RMS(Cart)= 0.00010476 RMS(Int)= 0.01017578 Iteration 82 RMS(Cart)= 0.00010293 RMS(Int)= 0.01009363 Iteration 83 RMS(Cart)= 0.00010115 RMS(Int)= 0.01001291 Iteration 84 RMS(Cart)= 0.00009942 RMS(Int)= 0.00993357 Iteration 85 RMS(Cart)= 0.00009773 RMS(Int)= 0.00985558 Iteration 86 RMS(Cart)= 0.00009609 RMS(Int)= 0.00977891 Iteration 87 RMS(Cart)= 0.00009450 RMS(Int)= 0.00970352 Iteration 88 RMS(Cart)= 0.00009294 RMS(Int)= 0.00962937 Iteration 89 RMS(Cart)= 0.00009143 RMS(Int)= 0.00955643 Iteration 90 RMS(Cart)= 0.00008995 RMS(Int)= 0.00948468 Iteration 91 RMS(Cart)= 0.00008851 RMS(Int)= 0.00941408 Iteration 92 RMS(Cart)= 0.00008711 RMS(Int)= 0.00934460 Iteration 93 RMS(Cart)= 0.00008574 RMS(Int)= 0.00927622 Iteration 94 RMS(Cart)= 0.00008440 RMS(Int)= 0.00920891 Iteration 95 RMS(Cart)= 0.00008310 RMS(Int)= 0.00914265 Iteration 96 RMS(Cart)= 0.00008183 RMS(Int)= 0.00907740 Iteration 97 RMS(Cart)= 0.00008059 RMS(Int)= 0.00901315 Iteration 98 RMS(Cart)= 0.00007938 RMS(Int)= 0.00894986 Iteration 99 RMS(Cart)= 0.00007819 RMS(Int)= 0.00888753 Iteration100 RMS(Cart)= 0.00007704 RMS(Int)= 0.00882612 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 2.42D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00710353 RMS(Int)= 0.03856605 Iteration 2 RMS(Cart)= 0.00616282 RMS(Int)= 0.03354867 Iteration 3 RMS(Cart)= 0.00560902 RMS(Int)= 0.02898843 Iteration 4 RMS(Cart)= 0.00532870 RMS(Int)= 0.02465883 Iteration 5 RMS(Cart)= 0.00526334 RMS(Int)= 0.02038270 Iteration 6 RMS(Cart)= 0.00538758 RMS(Int)= 0.01600506 Iteration 7 RMS(Cart)= 0.00570447 RMS(Int)= 0.01137423 Iteration 8 RMS(Cart)= 0.00624318 RMS(Int)= 0.00635861 Iteration 9 RMS(Cart)= 0.00663908 RMS(Int)= 0.00178100 Iteration 10 RMS(Cart)= 0.00153232 RMS(Int)= 0.00079596 Iteration 11 RMS(Cart)= 0.00026923 RMS(Int)= 0.00075908 Iteration 12 RMS(Cart)= 0.00000575 RMS(Int)= 0.00075905 Iteration 13 RMS(Cart)= 0.00000004 RMS(Int)= 0.00075905 ITry= 2 IFail=0 DXMaxC= 2.66D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65935 0.00091 0.00000 0.01469 0.01423 2.67357 R2 2.71997 0.00235 0.00000 0.00440 0.00346 2.72343 R3 2.08466 0.00015 0.00000 0.00102 0.00092 2.08558 R4 2.57703 0.00255 0.00000 0.01226 0.01258 2.58962 R5 2.08517 0.00042 0.00000 0.00015 0.00014 2.08531 R6 2.78434 0.00417 0.00000 0.01872 0.01741 2.80175 R7 2.08190 0.00048 0.00000 -0.00025 -0.00023 2.08167 R8 7.12772 -0.00118 0.00000 0.21699 0.19359 7.32131 R9 2.91225 -0.01098 0.00000 -0.08339 -0.07399 2.83826 R10 2.12915 -0.00054 0.00000 0.00316 0.00284 2.13199 R11 2.12652 -0.00089 0.00000 -0.00065 -0.00058 2.12594 R12 2.86442 0.00918 0.00000 0.05767 0.05204 2.91646 R13 2.11867 0.00015 0.00000 0.00037 0.00034 2.11900 R14 2.12229 -0.00013 0.00000 -0.00067 -0.00060 2.12169 R15 2.13075 -0.00022 0.00000 -0.00218 -0.00196 2.12879 R16 3.04925 -0.00376 0.00000 -0.01968 -0.01737 3.03189 R17 2.72252 -0.00276 0.00000 -0.00592 -0.00588 2.71664 R18 2.04656 0.00058 0.00000 0.00159 0.00143 2.04799 R19 2.69947 0.00249 0.00000 0.00213 0.00105 2.70052 R20 2.89000 0.00138 0.00000 0.01276 0.01179 2.90179 R21 2.13234 -0.00033 0.00000 -0.00198 -0.00178 2.13056 R22 2.60888 0.00032 0.00000 0.00208 0.00297 2.61185 R23 2.31357 -0.00086 0.00000 -0.00164 -0.00148 2.31209 R24 2.74125 -0.00359 0.00000 -0.02233 -0.01971 2.72155 R25 2.31437 -0.00298 0.00000 -0.00261 -0.00235 2.31201 A1 2.12259 -0.00064 0.00000 0.00300 0.00166 2.12425 A2 2.08331 0.00006 0.00000 -0.00330 -0.00246 2.08085 A3 2.07114 0.00065 0.00000 0.00120 0.00151 2.07265 A4 2.12267 -0.00157 0.00000 -0.00830 -0.00636 2.11631 A5 2.06432 0.00032 0.00000 -0.00252 -0.00293 2.06139 A6 2.09473 0.00125 0.00000 0.01165 0.00992 2.10465 A7 2.12163 0.00005 0.00000 -0.01422 -0.01473 2.10690 A8 2.10869 -0.00016 0.00000 0.01780 0.01784 2.12653 A9 1.10994 -0.00106 0.00000 -0.06011 -0.05355 1.05639 A10 2.05287 0.00011 0.00000 -0.00358 -0.00310 2.04976 A11 1.41083 0.00055 0.00000 -0.01634 -0.01538 1.39546 A12 2.24455 0.00047 0.00000 0.08162 0.07348 2.31803 A13 1.96277 0.00305 0.00000 0.03337 0.02984 1.99260 A14 1.90323 -0.00191 0.00000 -0.04037 -0.03655 1.86668 A15 1.90818 0.00024 0.00000 0.00393 0.00364 1.91182 A16 1.91639 0.00022 0.00000 0.01885 0.01761 1.93400 A17 1.91015 -0.00238 0.00000 -0.01715 -0.01570 1.89446 A18 1.86027 0.00066 0.00000 -0.00050 -0.00054 1.85973 A19 1.98157 -0.00183 0.00000 -0.02484 -0.02219 1.95938 A20 1.90071 0.00049 0.00000 0.02750 0.02467 1.92538 A21 1.89912 0.00014 0.00000 0.00892 0.00766 1.90678 A22 1.92297 0.00069 0.00000 -0.01093 -0.00964 1.91332 A23 1.88702 0.00087 0.00000 -0.00281 -0.00261 1.88441 A24 1.86901 -0.00030 0.00000 0.00361 0.00305 1.87205 A25 1.92753 0.00128 0.00000 0.01913 0.01659 1.94411 A26 1.95387 0.00014 0.00000 0.01493 0.01380 1.96767 A27 1.94923 -0.00233 0.00000 -0.04510 -0.04090 1.90834 A28 1.92841 -0.00041 0.00000 -0.01581 -0.01397 1.91444 A29 1.88428 0.00180 0.00000 0.03349 0.03034 1.91462 A30 1.81675 -0.00055 0.00000 -0.00803 -0.00699 1.80976 A31 1.24147 -0.00042 0.00000 -0.04581 -0.04057 1.20090 A32 0.96083 -0.00032 0.00000 0.02085 0.01814 0.97897 A33 3.09060 0.00022 0.00000 0.05462 0.04758 3.13817 A34 2.20227 -0.00075 0.00000 -0.02461 -0.02304 2.17923 A35 1.93434 0.00032 0.00000 0.00680 0.00850 1.94285 A36 2.14609 0.00048 0.00000 0.01751 0.01428 2.16037 A37 2.04998 0.00119 0.00000 -0.00470 -0.00444 2.04554 A38 1.99620 -0.00005 0.00000 0.01061 0.01193 2.00814 A39 1.77524 -0.00020 0.00000 -0.01569 -0.01539 1.75986 A40 1.78882 -0.00111 0.00000 -0.01267 -0.01284 1.77599 A41 1.96732 -0.00052 0.00000 0.01680 0.01577 1.98309 A42 1.88717 0.00073 0.00000 0.00880 0.00806 1.89522 A43 1.92091 0.00083 0.00000 0.00236 0.00217 1.92308 A44 2.29714 -0.00049 0.00000 0.00016 0.00012 2.29726 A45 2.06507 -0.00034 0.00000 -0.00255 -0.00232 2.06275 A46 1.88840 -0.00065 0.00000 0.00082 0.00106 1.88946 A47 1.87989 0.00053 0.00000 0.00091 -0.00086 1.87902 A48 2.41501 0.00089 0.00000 0.00064 0.00139 2.41640 A49 1.98823 -0.00142 0.00000 -0.00142 -0.00047 1.98776 D1 -0.02748 -0.00007 0.00000 0.03042 0.02662 -0.00086 D2 3.05601 -0.00015 0.00000 0.04742 0.04126 3.09727 D3 -3.04854 -0.00080 0.00000 0.02152 0.01940 -3.02914 D4 0.03495 -0.00088 0.00000 0.03852 0.03404 0.06899 D5 0.53413 -0.00084 0.00000 -0.05958 -0.05356 0.48057 D6 2.69081 -0.00034 0.00000 -0.05536 -0.04928 2.64153 D7 -1.56295 -0.00244 0.00000 -0.08497 -0.07546 -1.63841 D8 -2.72718 -0.00016 0.00000 -0.05105 -0.04664 -2.77382 D9 -0.57050 0.00035 0.00000 -0.04683 -0.04235 -0.61286 D10 1.45893 -0.00175 0.00000 -0.07644 -0.06854 1.39038 D11 -0.14679 -0.00014 0.00000 0.04048 0.03534 -0.11144 D12 2.99625 -0.00026 0.00000 0.03731 0.03280 3.02905 D13 0.88453 -0.00043 0.00000 -0.03159 -0.03029 0.85424 D14 3.05390 -0.00003 0.00000 0.02367 0.02078 3.07468 D15 -0.08624 -0.00014 0.00000 0.02050 0.01823 -0.06801 D16 -2.19797 -0.00032 0.00000 -0.04841 -0.04485 -2.24282 D17 -0.21134 -0.00129 0.00000 -0.08555 -0.07688 -0.28823 D18 1.91864 -0.00032 0.00000 -0.06778 -0.06102 1.85763 D19 -2.33688 -0.00047 0.00000 -0.08882 -0.07974 -2.41662 D20 2.92885 -0.00118 0.00000 -0.08246 -0.07443 2.85442 D21 -1.22435 -0.00021 0.00000 -0.06469 -0.05856 -1.28291 D22 0.80331 -0.00036 0.00000 -0.08572 -0.07728 0.72603 D23 -1.10346 -0.00031 0.00000 0.00170 0.00107 -1.10239 D24 1.02653 0.00066 0.00000 0.01947 0.01693 1.04346 D25 3.05419 0.00051 0.00000 -0.00157 -0.00179 3.05240 D26 -1.78553 -0.00235 0.00000 -0.09877 -0.09022 -1.87575 D27 1.36332 -0.00097 0.00000 -0.14803 -0.13423 1.22909 D28 0.52752 -0.00115 0.00000 -0.16725 -0.15176 0.37576 D29 0.52221 -0.00203 0.00000 -0.06375 -0.05739 0.46482 D30 -2.61212 -0.00065 0.00000 -0.11300 -0.10140 -2.71352 D31 2.83526 -0.00082 0.00000 -0.13223 -0.11892 2.71633 D32 2.58468 -0.00131 0.00000 -0.06183 -0.05536 2.52933 D33 -0.54965 0.00007 0.00000 -0.11108 -0.09937 -0.64902 D34 -1.38545 -0.00011 0.00000 -0.13031 -0.11689 -1.50235 D35 0.72036 -0.00044 0.00000 0.04050 0.03656 0.75692 D36 2.86973 -0.00045 0.00000 0.02961 0.02674 2.89646 D37 -1.38179 -0.00046 0.00000 0.05396 0.04886 -1.33293 D38 -1.40215 -0.00023 0.00000 0.05611 0.05023 -1.35191 D39 0.74722 -0.00024 0.00000 0.04521 0.04041 0.78763 D40 2.77889 -0.00024 0.00000 0.06956 0.06253 2.84142 D41 2.84478 0.00023 0.00000 0.05580 0.05005 2.89482 D42 -1.28904 0.00022 0.00000 0.04490 0.04022 -1.24882 D43 0.74263 0.00022 0.00000 0.06926 0.06235 0.80497 D44 -0.86769 0.00053 0.00000 0.02579 0.02366 -0.84402 D45 -3.03902 -0.00027 0.00000 0.00430 0.00416 -3.03486 D46 1.26798 -0.00039 0.00000 0.00364 0.00332 1.27130 D47 -3.00480 0.00067 0.00000 0.01586 0.01442 -2.99037 D48 1.10705 -0.00013 0.00000 -0.00563 -0.00508 1.10198 D49 -0.86913 -0.00025 0.00000 -0.00629 -0.00592 -0.87505 D50 1.24128 0.00014 0.00000 0.01918 0.01753 1.25882 D51 -0.93005 -0.00066 0.00000 -0.00232 -0.00197 -0.93202 D52 -2.90624 -0.00078 0.00000 -0.00297 -0.00281 -2.90905 D53 -0.02231 0.00132 0.00000 -0.06698 -0.06146 -0.08378 D54 -2.12020 0.00194 0.00000 -0.05456 -0.05012 -2.17031 D55 2.13351 0.00121 0.00000 -0.06031 -0.05566 2.07785 D56 -2.14459 -0.00001 0.00000 -0.08491 -0.07592 -2.22051 D57 2.04071 0.00060 0.00000 -0.07249 -0.06458 1.97614 D58 0.01123 -0.00012 0.00000 -0.07824 -0.07012 -0.05888 D59 2.08894 -0.00008 0.00000 -0.07796 -0.07006 2.01888 D60 -0.00895 0.00053 0.00000 -0.06554 -0.05871 -0.06766 D61 -2.03843 -0.00019 0.00000 -0.07129 -0.06425 -2.10268 D62 0.75568 -0.00018 0.00000 0.02403 0.01984 0.77553 D63 2.95935 -0.00036 0.00000 0.02455 0.02220 2.98155 D64 -1.29941 -0.00037 0.00000 0.03518 0.03131 -1.26810 D65 0.76305 0.00122 0.00000 -0.02601 -0.02470 0.73835 D66 2.96672 0.00103 0.00000 -0.02549 -0.02234 2.94438 D67 -1.29204 0.00102 0.00000 -0.01486 -0.01324 -1.30527 D68 -2.34570 -0.00039 0.00000 -0.01639 -0.01751 -2.36321 D69 -0.14204 -0.00058 0.00000 -0.01586 -0.01515 -0.15719 D70 1.88239 -0.00059 0.00000 -0.00523 -0.00604 1.87634 D71 -2.20180 -0.00032 0.00000 0.07971 0.07148 -2.13032 D72 0.92663 -0.00021 0.00000 0.09341 0.08360 1.01024 D73 0.09759 0.00094 0.00000 0.02396 0.02257 0.12016 D74 -3.05716 0.00105 0.00000 0.03767 0.03469 -3.02247 D75 -3.01241 -0.00058 0.00000 0.03415 0.03050 -2.98192 D76 0.11602 -0.00047 0.00000 0.04786 0.04262 0.15864 D77 2.37988 0.00092 0.00000 -0.00589 -0.00480 2.37508 D78 -0.77392 0.00027 0.00000 -0.00954 -0.00845 -0.78237 D79 0.14184 0.00027 0.00000 0.00282 0.00295 0.14479 D80 -3.01196 -0.00038 0.00000 -0.00083 -0.00070 -3.01266 D81 -1.93962 0.00110 0.00000 -0.01384 -0.01208 -1.95170 D82 1.18976 0.00045 0.00000 -0.01749 -0.01573 1.17403 D83 -0.08884 0.00026 0.00000 0.01023 0.00914 -0.07970 D84 3.06313 0.00081 0.00000 0.01332 0.01222 3.07534 D85 -0.00166 -0.00064 0.00000 -0.02024 -0.01856 -0.02022 D86 -3.13369 -0.00074 0.00000 -0.03021 -0.02737 3.12212 Item Value Threshold Converged? Maximum Force 0.010976 0.000450 NO RMS Force 0.001571 0.000300 NO Maximum Displacement 0.266045 0.001800 NO RMS Displacement 0.055228 0.001200 NO Predicted change in Energy=-3.180130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.615681 -0.054842 -1.129384 2 6 0 2.456322 -1.124200 -0.740234 3 6 0 2.780560 -1.331392 0.575003 4 6 0 2.374608 -0.358377 1.617410 5 6 0 1.964489 0.982933 1.080268 6 6 0 1.061917 0.862710 -0.165828 7 1 0 3.346776 -2.218208 0.901226 8 1 0 2.812964 -1.816283 -1.522240 9 1 0 1.289326 0.018752 -2.181098 10 1 0 1.531871 -0.831917 2.199122 11 1 0 3.221120 -0.209508 2.343271 12 1 0 1.435747 1.574525 1.872622 13 1 0 2.881716 1.561270 0.789081 14 1 0 0.872722 1.885849 -0.597579 15 6 0 -0.926671 -0.790860 -0.412023 16 6 0 -0.397541 0.358656 0.270093 17 6 0 -1.524385 1.383646 0.076268 18 8 0 -2.632845 0.774168 -0.480633 19 1 0 -0.359913 -1.681916 -0.655564 20 1 0 -0.244624 0.197372 1.375412 21 6 0 -2.293078 -0.592818 -0.780679 22 8 0 -3.214421 -1.238248 -1.261734 23 8 0 -1.591075 2.577160 0.337111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414794 0.000000 3 C 2.427233 1.370368 0.000000 4 C 2.865831 2.480252 1.482622 0.000000 5 C 2.466010 2.827744 2.505467 1.501943 0.000000 6 C 1.441180 2.494418 2.883860 2.528666 1.543323 7 H 3.435145 2.164291 1.101574 2.217432 3.491430 8 H 2.165756 1.103497 2.152811 3.489277 3.915172 9 H 1.103642 2.178143 3.412149 3.968467 3.467275 10 H 3.419039 3.095134 2.108664 1.128200 2.175471 11 H 3.828929 3.305992 2.139974 1.124998 2.143879 12 H 3.420417 3.892520 3.454952 2.163955 1.121327 13 H 2.809835 3.119538 2.902336 2.151356 1.122751 14 H 2.145014 3.404193 3.919876 3.492619 2.195992 15 C 2.742241 3.415184 3.874268 3.899241 3.705682 16 C 2.486480 3.371077 3.612417 3.164524 2.573964 17 C 3.658259 4.775144 5.113973 4.540034 3.652510 18 O 4.376998 5.437905 5.903618 5.546082 4.859576 19 H 2.602854 2.872176 3.391125 3.794176 3.939210 20 H 3.130232 3.676632 3.482745 2.688456 2.363133 21 C 3.960986 4.779205 5.303316 5.252912 4.906423 22 O 4.974721 5.695814 6.270731 6.348298 6.102436 23 O 4.400151 5.589469 5.868949 5.097370 3.966847 6 7 8 9 10 6 C 0.000000 7 H 3.981362 0.000000 8 H 3.476065 2.513898 0.000000 9 H 2.196656 4.328719 2.474453 0.000000 10 H 2.947136 2.626827 4.056934 4.468646 0.000000 11 H 3.479568 2.475916 4.206007 4.924819 1.806028 12 H 2.191280 4.356658 4.991933 4.344481 2.430392 13 H 2.170601 3.809634 4.093263 3.706350 3.088308 14 H 1.126506 5.021020 4.280808 2.483374 3.955031 15 C 2.597959 4.693005 4.033478 2.948855 3.586669 16 C 1.604405 4.588951 4.272021 2.994895 2.976786 17 C 2.649329 6.114092 5.622043 3.856891 4.330813 18 O 3.709206 6.827864 6.119822 4.341159 5.206291 19 H 2.955768 4.055952 3.291858 2.817715 3.528538 20 H 2.127238 4.354083 4.669051 3.877328 2.212209 21 C 3.708449 6.105624 5.302682 3.894716 4.854546 22 O 4.888977 6.977680 6.060640 4.765398 5.888117 23 O 3.198539 6.906240 6.492695 4.602558 4.984143 11 12 13 14 15 11 H 0.000000 12 H 2.567459 0.000000 13 H 2.380411 1.806949 0.000000 14 H 4.307446 2.552608 2.462567 0.000000 15 C 5.013361 4.049156 4.634542 3.230637 0.000000 16 C 4.208989 2.721650 3.531170 2.167658 1.437584 17 C 5.495204 3.467810 4.466921 2.540157 2.307416 18 O 6.573505 4.767790 5.713326 3.679471 2.316258 19 H 4.897427 4.496724 4.807641 3.775142 1.083747 20 H 3.621283 2.228770 3.460926 2.827031 2.153303 21 C 6.349202 5.063745 5.820888 4.024873 1.429054 22 O 7.447856 6.273750 7.014701 5.187082 2.481121 23 O 5.911634 3.539028 4.608923 2.724308 3.513715 16 17 18 19 20 16 C 0.000000 17 C 1.535562 0.000000 18 O 2.394331 1.382131 0.000000 19 H 2.241025 3.359947 3.350996 0.000000 20 H 1.127442 2.175502 3.079155 2.769454 0.000000 21 C 2.366957 2.287282 1.440181 2.222367 3.077221 22 O 3.582096 3.394230 2.235658 2.951695 4.223178 23 O 2.520074 1.223504 2.237134 4.543225 2.924789 21 22 23 21 C 0.000000 22 O 1.223465 0.000000 23 O 3.433806 4.443973 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357450 0.566388 -1.285383 2 6 0 -2.404144 1.331172 -0.718656 3 6 0 -3.026421 0.938245 0.437323 4 6 0 -2.717839 -0.373659 1.055265 5 6 0 -2.017506 -1.335581 0.138711 6 6 0 -0.897039 -0.656033 -0.676526 7 1 0 -3.768597 1.575805 0.943444 8 1 0 -2.680660 2.279300 -1.210894 9 1 0 -0.808015 0.966061 -2.155100 10 1 0 -2.093585 -0.166803 1.971972 11 1 0 -3.669506 -0.852409 1.416857 12 1 0 -1.590999 -2.191245 0.724634 13 1 0 -2.760702 -1.765040 -0.585026 14 1 0 -0.477696 -1.384840 -1.426198 15 6 0 0.844187 1.014061 0.286963 16 6 0 0.350175 -0.335962 0.280619 17 6 0 1.625814 -1.134489 -0.024424 18 8 0 2.729719 -0.303842 0.016870 19 1 0 0.221958 1.901345 0.295189 20 1 0 -0.055357 -0.673329 1.277039 21 6 0 2.271675 1.045172 0.227769 22 8 0 3.173461 1.868571 0.303020 23 8 0 1.803627 -2.320321 -0.267624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4724188 0.5592657 0.4566646 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.3465213121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 -0.018201 0.001060 0.003060 Ang= -2.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.202984509363E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003459778 -0.003394976 0.003408132 2 6 0.000554819 0.001100305 0.005103927 3 6 -0.002738134 0.009459708 -0.008514117 4 6 0.004469369 -0.012393009 0.005521553 5 6 -0.009924641 0.006882852 -0.014291284 6 6 0.003905043 0.001907360 0.005065574 7 1 -0.000182475 0.000590749 -0.000534554 8 1 -0.000638646 -0.000213268 0.000631590 9 1 0.000067567 -0.000202728 0.000392545 10 1 -0.000089199 0.000360347 0.000777130 11 1 0.000720957 -0.001256585 0.000645003 12 1 -0.000351313 -0.000380077 -0.000348244 13 1 -0.000514318 0.000820455 -0.000577456 14 1 0.000716474 -0.000046470 -0.000116417 15 6 0.002480452 -0.013938388 -0.000743006 16 6 -0.000611532 0.003151654 0.003460277 17 6 0.001348177 0.000044628 -0.000071852 18 8 -0.000858841 0.003417853 0.000855145 19 1 -0.001237540 -0.001668351 0.000735192 20 1 -0.001959499 -0.001027203 0.000250604 21 6 0.002010057 0.007488209 -0.000958026 22 8 -0.000860555 -0.000669079 -0.000767286 23 8 0.000234002 -0.000033983 0.000075570 ------------------------------------------------------------------- Cartesian Forces: Max 0.014291284 RMS 0.004080621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010886197 RMS 0.001610091 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 29 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 --- -0.02795 -0.00924 0.00133 0.00357 0.00593 Eigenvalues --- 0.00830 0.01268 0.01415 0.01596 0.01941 Eigenvalues --- 0.02267 0.02468 0.02797 0.02959 0.03006 Eigenvalues --- 0.03114 0.03287 0.03518 0.03684 0.03980 Eigenvalues --- 0.04390 0.04472 0.04875 0.05391 0.05699 Eigenvalues --- 0.06282 0.06494 0.06726 0.07370 0.08423 Eigenvalues --- 0.09199 0.09625 0.09907 0.10026 0.11432 Eigenvalues --- 0.12065 0.13740 0.14174 0.19552 0.20277 Eigenvalues --- 0.24006 0.25369 0.26914 0.30588 0.33307 Eigenvalues --- 0.35073 0.37649 0.38050 0.39423 0.39599 Eigenvalues --- 0.39669 0.39939 0.40096 0.40521 0.40740 Eigenvalues --- 0.42814 0.43734 0.44874 0.49659 0.55698 Eigenvalues --- 0.59515 0.92573 0.94061 Eigenvectors required to have negative eigenvalues: R8 D71 D72 D34 D28 1 0.43370 -0.33307 -0.32733 0.26073 0.25417 D31 D54 D57 R16 D60 1 0.25153 -0.16766 -0.16403 0.15837 -0.14607 RFO step: Lambda0=2.178510896D-05 Lambda=-9.97508900D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.818 Iteration 1 RMS(Cart)= 0.00554136 RMS(Int)= 0.51983197 Iteration 2 RMS(Cart)= 0.04833308 RMS(Int)= 0.51242149 Iteration 3 RMS(Cart)= 0.00479467 RMS(Int)= 0.47710476 Iteration 4 RMS(Cart)= 0.00230744 RMS(Int)= 0.44188030 Iteration 5 RMS(Cart)= 0.00219607 RMS(Int)= 0.40706734 Iteration 6 RMS(Cart)= 0.00219342 RMS(Int)= 0.37373730 Iteration 7 RMS(Cart)= 0.00200487 RMS(Int)= 0.34497940 Iteration 8 RMS(Cart)= 0.00139040 RMS(Int)= 0.32695318 Iteration 9 RMS(Cart)= 0.00062871 RMS(Int)= 0.31989997 Iteration 10 RMS(Cart)= 0.00037552 RMS(Int)= 0.31583770 Iteration 11 RMS(Cart)= 0.00030573 RMS(Int)= 0.31252346 Iteration 12 RMS(Cart)= 0.00027581 RMS(Int)= 0.30950026 Iteration 13 RMS(Cart)= 0.00025915 RMS(Int)= 0.30661882 Iteration 14 RMS(Cart)= 0.00024847 RMS(Int)= 0.30381017 Iteration 15 RMS(Cart)= 0.00024104 RMS(Int)= 0.30103339 Iteration 16 RMS(Cart)= 0.00023562 RMS(Int)= 0.29825747 Iteration 17 RMS(Cart)= 0.00023163 RMS(Int)= 0.29545168 Iteration 18 RMS(Cart)= 0.00022876 RMS(Int)= 0.29257609 Iteration 19 RMS(Cart)= 0.00022674 RMS(Int)= 0.28956431 Iteration 20 RMS(Cart)= 0.00022603 RMS(Int)= 0.28626865 Iteration 21 RMS(Cart)= 0.00022705 RMS(Int)= 0.28219280 Iteration 22 RMS(Cart)= 0.00023217 RMS(Int)= 0.27035633 Iteration 23 RMS(Cart)= 0.00027520 RMS(Int)= 0.28468800 Iteration 24 RMS(Cart)= 0.00024776 RMS(Int)= 0.25227661 Iteration 25 RMS(Cart)= 0.00035713 RMS(Int)= 0.30315094 Iteration 26 RMS(Cart)= 0.00015606 RMS(Int)= 0.29887417 Iteration 27 RMS(Cart)= 0.00016729 RMS(Int)= 0.25293106 New curvilinear step failed, DQL= 7.02D+00 SP=-2.01D-01. ITry= 1 IFail=1 DXMaxC= 2.41D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00511979 RMS(Int)= 0.52065802 Iteration 2 RMS(Cart)= 0.04441322 RMS(Int)= 0.51426507 Iteration 3 RMS(Cart)= 0.00367142 RMS(Int)= 0.47894296 Iteration 4 RMS(Cart)= 0.00208139 RMS(Int)= 0.44370848 Iteration 5 RMS(Cart)= 0.00197314 RMS(Int)= 0.40889408 Iteration 6 RMS(Cart)= 0.00196426 RMS(Int)= 0.37561041 Iteration 7 RMS(Cart)= 0.00178471 RMS(Int)= 0.34704244 Iteration 8 RMS(Cart)= 0.00122284 RMS(Int)= 0.32938111 Iteration 9 RMS(Cart)= 0.00055069 RMS(Int)= 0.32249206 Iteration 10 RMS(Cart)= 0.00033265 RMS(Int)= 0.31847867 Iteration 11 RMS(Cart)= 0.00027279 RMS(Int)= 0.31517650 Iteration 12 RMS(Cart)= 0.00024655 RMS(Int)= 0.31215700 Iteration 13 RMS(Cart)= 0.00023184 RMS(Int)= 0.30927675 Iteration 14 RMS(Cart)= 0.00022237 RMS(Int)= 0.30646801 Iteration 15 RMS(Cart)= 0.00021577 RMS(Int)= 0.30369034 Iteration 16 RMS(Cart)= 0.00021096 RMS(Int)= 0.30091284 Iteration 17 RMS(Cart)= 0.00020740 RMS(Int)= 0.29810464 Iteration 18 RMS(Cart)= 0.00020484 RMS(Int)= 0.29522538 Iteration 19 RMS(Cart)= 0.00020320 RMS(Int)= 0.29220687 Iteration 20 RMS(Cart)= 0.00020254 RMS(Int)= 0.28889764 Iteration 21 RMS(Cart)= 0.00020354 RMS(Int)= 0.28477677 Iteration 22 RMS(Cart)= 0.00020861 RMS(Int)= 0.27141914 Iteration 23 RMS(Cart)= 0.00025376 RMS(Int)= 0.28368351 Iteration 24 RMS(Cart)= 0.00021268 RMS(Int)= 0.04604971 Iteration 25 RMS(Cart)= 0.00000951 RMS(Int)= 0.50991422 Iteration 26 RMS(Cart)= 0.00774192 RMS(Int)= 0.50990721 Iteration 27 RMS(Cart)= 0.00137542 RMS(Int)= 0.47586799 Iteration 28 RMS(Cart)= 0.00155592 RMS(Int)= 0.44088650 Iteration 29 RMS(Cart)= 0.00160202 RMS(Int)= 0.40648832 Iteration 30 RMS(Cart)= 0.00159563 RMS(Int)= 0.37347507 Iteration 31 RMS(Cart)= 0.00147092 RMS(Int)= 0.34450869 Iteration 32 RMS(Cart)= 0.00102961 RMS(Int)= 0.32646582 Iteration 33 RMS(Cart)= 0.00041605 RMS(Int)= 0.32045016 Iteration 34 RMS(Cart)= 0.00026508 RMS(Int)= 0.31675682 Iteration 35 RMS(Cart)= 0.00022605 RMS(Int)= 0.31361221 Iteration 36 RMS(Cart)= 0.00020922 RMS(Int)= 0.31068425 Iteration 37 RMS(Cart)= 0.00020006 RMS(Int)= 0.30785801 Iteration 38 RMS(Cart)= 0.00019436 RMS(Int)= 0.30507624 Iteration 39 RMS(Cart)= 0.00019112 RMS(Int)= 0.30230076 Iteration 40 RMS(Cart)= 0.00018902 RMS(Int)= 0.29949608 Iteration 41 RMS(Cart)= 0.00018802 RMS(Int)= 0.29661764 Iteration 42 RMS(Cart)= 0.00018798 RMS(Int)= 0.29359019 Iteration 43 RMS(Cart)= 0.00018940 RMS(Int)= 0.29023849 Iteration 44 RMS(Cart)= 0.00019245 RMS(Int)= 0.28590704 Iteration 45 RMS(Cart)= 0.00020041 RMS(Int)= 0.24323893 Iteration 46 RMS(Cart)= 0.00007956 RMS(Int)= 0.31224848 Iteration 47 RMS(Cart)= 0.00007169 RMS(Int)= 0.18347899 Iteration 48 RMS(Cart)= 0.00017833 RMS(Int)= 0.37208211 Iteration 49 RMS(Cart)= 0.00307222 RMS(Int)= 0.37014401 Iteration 50 RMS(Cart)= 0.00070161 RMS(Int)= 0.33492491 Iteration 51 RMS(Cart)= 0.00070165 RMS(Int)= 0.32332383 Iteration 52 RMS(Cart)= 0.00029680 RMS(Int)= 0.31916978 Iteration 53 RMS(Cart)= 0.00023792 RMS(Int)= 0.31588593 Iteration 54 RMS(Cart)= 0.00021645 RMS(Int)= 0.31289422 Iteration 55 RMS(Cart)= 0.00020548 RMS(Int)= 0.31003530 Iteration 56 RMS(Cart)= 0.00019894 RMS(Int)= 0.30723935 Iteration 57 RMS(Cart)= 0.00019472 RMS(Int)= 0.30446481 Iteration 58 RMS(Cart)= 0.00019193 RMS(Int)= 0.30167859 Iteration 59 RMS(Cart)= 0.00019016 RMS(Int)= 0.29884484 Iteration 60 RMS(Cart)= 0.00018924 RMS(Int)= 0.29591154 Iteration 61 RMS(Cart)= 0.00018920 RMS(Int)= 0.29277917 Iteration 62 RMS(Cart)= 0.00019016 RMS(Int)= 0.28918317 Iteration 63 RMS(Cart)= 0.00019347 RMS(Int)= 0.28370481 Iteration 64 RMS(Cart)= 0.00020503 RMS(Int)= 0.26732079 Iteration 65 RMS(Cart)= 0.00028431 RMS(Int)= 0.28752867 Iteration 66 RMS(Cart)= 0.00019318 RMS(Int)= 0.26589505 Iteration 67 RMS(Cart)= 0.00027496 RMS(Int)= 0.28946085 Iteration 68 RMS(Cart)= 0.00018728 RMS(Int)= 0.28076331 Iteration 69 RMS(Cart)= 0.00021692 RMS(Int)= 0.27382476 Iteration 70 RMS(Cart)= 0.00025083 RMS(Int)= 0.27831288 Iteration 71 RMS(Cart)= 0.00023148 RMS(Int)= 0.27554146 Iteration 72 RMS(Cart)= 0.00024181 RMS(Int)= 0.27732979 Iteration 73 RMS(Cart)= 0.00023704 RMS(Int)= 0.27626515 Iteration 74 RMS(Cart)= 0.00023825 RMS(Int)= 0.27674498 Iteration 75 RMS(Cart)= 0.00024001 RMS(Int)= 0.27684619 Iteration 76 RMS(Cart)= 0.00023577 RMS(Int)= 0.27603843 Iteration 77 RMS(Cart)= 0.00024323 RMS(Int)= 0.27772476 Iteration 78 RMS(Cart)= 0.00023234 RMS(Int)= 0.27469804 Iteration 79 RMS(Cart)= 0.00024916 RMS(Int)= 0.27942089 Iteration 80 RMS(Cart)= 0.00022949 RMS(Int)= 0.27171857 Iteration 81 RMS(Cart)= 0.00026267 RMS(Int)= 0.28290181 Iteration 82 RMS(Cart)= 0.00021234 RMS(Int)= 0.25736064 Iteration 83 RMS(Cart)= 0.00033172 RMS(Int)= 0.29799842 Iteration 84 RMS(Cart)= 0.00015097 RMS(Int)= 0.29348904 Iteration 85 RMS(Cart)= 0.00016134 RMS(Int)= 0.21913841 New curvilinear step failed, DQL= 7.02D+00 SP=-2.01D-01. ITry= 2 IFail=1 DXMaxC= 2.17D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00463105 RMS(Int)= 0.51924607 Iteration 2 RMS(Cart)= 0.03945726 RMS(Int)= 0.51395436 Iteration 3 RMS(Cart)= 0.00322599 RMS(Int)= 0.47862679 Iteration 4 RMS(Cart)= 0.00184852 RMS(Int)= 0.44339447 Iteration 5 RMS(Cart)= 0.00175038 RMS(Int)= 0.40863245 Iteration 6 RMS(Cart)= 0.00173064 RMS(Int)= 0.37556988 Iteration 7 RMS(Cart)= 0.00154568 RMS(Int)= 0.34768120 Iteration 8 RMS(Cart)= 0.00101926 RMS(Int)= 0.33121192 Iteration 9 RMS(Cart)= 0.00045384 RMS(Int)= 0.32481955 Iteration 10 RMS(Cart)= 0.00028619 RMS(Int)= 0.32090537 Iteration 11 RMS(Cart)= 0.00023791 RMS(Int)= 0.31763618 Iteration 12 RMS(Cart)= 0.00021616 RMS(Int)= 0.31463326 Iteration 13 RMS(Cart)= 0.00020367 RMS(Int)= 0.31176011 Iteration 14 RMS(Cart)= 0.00019565 RMS(Int)= 0.30895440 Iteration 15 RMS(Cart)= 0.00019001 RMS(Int)= 0.30617683 Iteration 16 RMS(Cart)= 0.00018589 RMS(Int)= 0.30339680 Iteration 17 RMS(Cart)= 0.00018285 RMS(Int)= 0.30058300 Iteration 18 RMS(Cart)= 0.00018068 RMS(Int)= 0.29769345 Iteration 19 RMS(Cart)= 0.00017934 RMS(Int)= 0.29465546 Iteration 20 RMS(Cart)= 0.00017880 RMS(Int)= 0.29130315 Iteration 21 RMS(Cart)= 0.00017987 RMS(Int)= 0.28702904 Iteration 22 RMS(Cart)= 0.00018474 RMS(Int)= 0.26392071 Iteration 23 RMS(Cart)= 0.00026192 RMS(Int)= 0.29140607 Iteration 24 RMS(Cart)= 0.00014552 RMS(Int)= 0.28576660 Iteration 25 RMS(Cart)= 0.00015953 RMS(Int)= 0.26623426 Iteration 26 RMS(Cart)= 0.00025627 RMS(Int)= 0.28855773 Iteration 27 RMS(Cart)= 0.00015422 RMS(Int)= 0.27765179 Iteration 28 RMS(Cart)= 0.00019066 RMS(Int)= 0.27726541 Iteration 29 RMS(Cart)= 0.00022314 RMS(Int)= 0.27358724 Iteration 30 RMS(Cart)= 0.00020519 RMS(Int)= 0.28069383 Iteration 31 RMS(Cart)= 0.00020511 RMS(Int)= 0.27070387 Iteration 32 RMS(Cart)= 0.00022150 RMS(Int)= 0.28371428 Iteration 33 RMS(Cart)= 0.00019417 RMS(Int)= 0.26440950 Iteration 34 RMS(Cart)= 0.00024849 RMS(Int)= 0.29060426 Iteration 35 RMS(Cart)= 0.00017052 RMS(Int)= 0.27662133 Iteration 36 RMS(Cart)= 0.00021444 RMS(Int)= 0.27848228 Iteration 37 RMS(Cart)= 0.00019659 RMS(Int)= 0.25015961 Iteration 38 RMS(Cart)= 0.00017875 RMS(Int)= 0.30522881 Iteration 39 RMS(Cart)= 0.00008283 RMS(Int)= 0.30064756 Iteration 40 RMS(Cart)= 0.00009591 RMS(Int)= 0.24271118 New curvilinear step failed, DQL= 7.02D+00 SP=-2.02D-01. ITry= 3 IFail=1 DXMaxC= 1.92D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00405216 RMS(Int)= 0.49823555 Iteration 2 RMS(Cart)= 0.03483132 RMS(Int)= 0.49410042 Iteration 3 RMS(Cart)= 0.00280915 RMS(Int)= 0.45877682 Iteration 4 RMS(Cart)= 0.00165446 RMS(Int)= 0.42375744 Iteration 5 RMS(Cart)= 0.00154319 RMS(Int)= 0.38983472 Iteration 6 RMS(Cart)= 0.00143214 RMS(Int)= 0.35945711 Iteration 7 RMS(Cart)= 0.00108195 RMS(Int)= 0.33828877 Iteration 8 RMS(Cart)= 0.00052802 RMS(Int)= 0.32936714 Iteration 9 RMS(Cart)= 0.00027852 RMS(Int)= 0.32494417 Iteration 10 RMS(Cart)= 0.00021673 RMS(Int)= 0.32151082 Iteration 11 RMS(Cart)= 0.00019249 RMS(Int)= 0.31843213 Iteration 12 RMS(Cart)= 0.00017960 RMS(Int)= 0.31552053 Iteration 13 RMS(Cart)= 0.00017157 RMS(Int)= 0.31269497 Iteration 14 RMS(Cart)= 0.00016606 RMS(Int)= 0.30991005 Iteration 15 RMS(Cart)= 0.00016209 RMS(Int)= 0.30713333 Iteration 16 RMS(Cart)= 0.00015916 RMS(Int)= 0.30433470 Iteration 17 RMS(Cart)= 0.00015704 RMS(Int)= 0.30147742 Iteration 18 RMS(Cart)= 0.00015563 RMS(Int)= 0.29850337 Iteration 19 RMS(Cart)= 0.00015484 RMS(Int)= 0.29529385 Iteration 20 RMS(Cart)= 0.00015522 RMS(Int)= 0.29149437 Iteration 21 RMS(Cart)= 0.00015775 RMS(Int)= 0.28446459 Iteration 22 RMS(Cart)= 0.00017127 RMS(Int)= 0.26924527 Iteration 23 RMS(Cart)= 0.00018947 RMS(Int)= 0.28390478 Iteration 24 RMS(Cart)= 0.00017452 RMS(Int)= 0.26899717 Iteration 25 RMS(Cart)= 0.00018965 RMS(Int)= 0.28477767 Iteration 26 RMS(Cart)= 0.00017250 RMS(Int)= 0.26693805 Iteration 27 RMS(Cart)= 0.00019623 RMS(Int)= 0.28743028 Iteration 28 RMS(Cart)= 0.00016510 RMS(Int)= 0.25929400 Iteration 29 RMS(Cart)= 0.00022200 RMS(Int)= 0.29577908 Iteration 30 RMS(Cart)= 0.00013951 RMS(Int)= 0.28700595 Iteration 31 RMS(Cart)= 0.00016161 RMS(Int)= 0.26749590 Iteration 32 RMS(Cart)= 0.00019738 RMS(Int)= 0.28497118 Iteration 33 RMS(Cart)= 0.00017022 RMS(Int)= 0.26828451 Iteration 34 RMS(Cart)= 0.00019254 RMS(Int)= 0.28538011 Iteration 35 RMS(Cart)= 0.00016350 RMS(Int)= 0.26588612 Iteration 36 RMS(Cart)= 0.00019973 RMS(Int)= 0.28868933 Iteration 37 RMS(Cart)= 0.00016203 RMS(Int)= 0.25038304 Iteration 38 RMS(Cart)= 0.00025665 RMS(Int)= 0.30490896 Iteration 39 RMS(Cart)= 0.00011064 RMS(Int)= 0.30064303 Iteration 40 RMS(Cart)= 0.00011819 RMS(Int)= 0.26627238 Iteration 41 RMS(Cart)= 0.00013198 RMS(Int)= 0.28911205 Iteration 42 RMS(Cart)= 0.00011738 RMS(Int)= 0.25219065 Iteration 43 RMS(Cart)= 0.00024479 RMS(Int)= 0.30321511 Iteration 44 RMS(Cart)= 0.00011675 RMS(Int)= 0.29874555 Iteration 45 RMS(Cart)= 0.00012454 RMS(Int)= 0.18627978 Iteration 46 RMS(Cart)= 0.00021002 RMS(Int)= 0.36918245 Iteration 47 RMS(Cart)= 0.00189217 RMS(Int)= 0.36570470 Iteration 48 RMS(Cart)= 0.00046011 RMS(Int)= 0.33051621 Iteration 49 RMS(Cart)= 0.00024495 RMS(Int)= 0.32573975 Iteration 50 RMS(Cart)= 0.00018038 RMS(Int)= 0.32233260 Iteration 51 RMS(Cart)= 0.00016145 RMS(Int)= 0.31929787 Iteration 52 RMS(Cart)= 0.00015270 RMS(Int)= 0.31642030 Iteration 53 RMS(Cart)= 0.00014777 RMS(Int)= 0.31361583 Iteration 54 RMS(Cart)= 0.00014473 RMS(Int)= 0.31083839 Iteration 55 RMS(Cart)= 0.00014274 RMS(Int)= 0.30805337 Iteration 56 RMS(Cart)= 0.00014125 RMS(Int)= 0.30522576 Iteration 57 RMS(Cart)= 0.00014124 RMS(Int)= 0.30230351 Iteration 58 RMS(Cart)= 0.00014162 RMS(Int)= 0.29919259 Iteration 59 RMS(Cart)= 0.00014238 RMS(Int)= 0.29565252 Iteration 60 RMS(Cart)= 0.00014496 RMS(Int)= 0.29049256 Iteration 61 RMS(Cart)= 0.00015311 RMS(Int)= 0.25840046 Iteration 62 RMS(Cart)= 0.00022630 RMS(Int)= 0.29660715 Iteration 63 RMS(Cart)= 0.00013700 RMS(Int)= 0.28813932 Iteration 64 RMS(Cart)= 0.00015708 RMS(Int)= 0.26627867 Iteration 65 RMS(Cart)= 0.00020162 RMS(Int)= 0.28664759 Iteration 66 RMS(Cart)= 0.00016451 RMS(Int)= 0.26578313 Iteration 67 RMS(Cart)= 0.00020101 RMS(Int)= 0.28849018 Iteration 68 RMS(Cart)= 0.00016128 RMS(Int)= 0.25730053 Iteration 69 RMS(Cart)= 0.00023058 RMS(Int)= 0.29783442 Iteration 70 RMS(Cart)= 0.00013337 RMS(Int)= 0.29102295 Iteration 71 RMS(Cart)= 0.00014806 RMS(Int)= 0.26260591 Iteration 72 RMS(Cart)= 0.00021389 RMS(Int)= 0.29148650 Iteration 73 RMS(Cart)= 0.00015093 RMS(Int)= 0.24796859 Iteration 74 RMS(Cart)= 0.00026578 RMS(Int)= 0.30733985 Iteration 75 RMS(Cart)= 0.00010263 RMS(Int)= 0.30344422 Iteration 76 RMS(Cart)= 0.00010944 RMS(Int)= 0.29412573 Iteration 77 RMS(Cart)= 0.00013500 RMS(Int)= 0.26055451 Iteration 78 RMS(Cart)= 0.00022297 RMS(Int)= 0.29309593 Iteration 79 RMS(Cart)= 0.00014947 RMS(Int)= 0.25180608 Iteration 80 RMS(Cart)= 0.00025172 RMS(Int)= 0.30341004 Iteration 81 RMS(Cart)= 0.00011515 RMS(Int)= 0.29876548 Iteration 82 RMS(Cart)= 0.00012375 RMS(Int)= 0.23812530 Iteration 83 RMS(Cart)= 0.00030336 RMS(Int)= 0.31724938 Iteration 84 RMS(Cart)= 0.00007013 RMS(Int)= 0.31421006 Iteration 85 RMS(Cart)= 0.00007606 RMS(Int)= 0.31071856 Iteration 86 RMS(Cart)= 0.00009322 RMS(Int)= 0.30428313 Iteration 87 RMS(Cart)= 0.00009517 RMS(Int)= 0.24861124 Iteration 88 RMS(Cart)= 0.00026318 RMS(Int)= 0.30640967 Iteration 89 RMS(Cart)= 0.00010419 RMS(Int)= 0.30206545 Iteration 90 RMS(Cart)= 0.00011209 RMS(Int)= 0.20460304 Iteration 91 RMS(Cart)= 0.00000074 RMS(Int)= 0.17325344 ITry= 4 IFail=0 DXMaxC= 1.68D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67357 -0.00276 0.00000 -0.01121 -0.01009 2.66348 R2 2.72343 -0.00011 0.00000 -0.00093 0.00204 2.72548 R3 2.08558 -0.00041 0.00000 0.00019 0.00013 2.08571 R4 2.58962 -0.00702 0.00000 -0.01387 -0.01485 2.57477 R5 2.08531 -0.00052 0.00000 -0.00040 -0.00028 2.08503 R6 2.80175 -0.00272 0.00000 -0.01555 -0.00481 2.79694 R7 2.08167 -0.00073 0.00000 -0.00178 -0.00125 2.08043 R8 7.32131 -0.00186 0.00000 0.24068 0.16676 7.48807 R9 2.83826 0.01089 0.00000 0.08820 0.06420 2.90246 R10 2.13199 0.00032 0.00000 -0.00367 -0.00257 2.12942 R11 2.12594 0.00079 0.00000 -0.00060 -0.00042 2.12552 R12 2.91646 -0.01083 0.00000 -0.06620 -0.04751 2.86894 R13 2.11900 -0.00028 0.00000 -0.00042 -0.00030 2.11870 R14 2.12169 0.00015 0.00000 -0.00048 -0.00033 2.12136 R15 2.12879 -0.00012 0.00000 0.00267 0.00187 2.13065 R16 3.03189 0.00047 0.00000 0.03393 0.02932 3.06120 R17 2.71664 0.00192 0.00000 0.00973 -0.00695 2.70969 R18 2.04799 0.00056 0.00000 0.00061 0.00043 2.04841 R19 2.70052 0.00118 0.00000 -0.00928 -0.01050 2.69002 R20 2.90179 -0.00100 0.00000 -0.00820 -0.00571 2.89608 R21 2.13056 0.00013 0.00000 -0.00013 -0.00009 2.13047 R22 2.61185 0.00011 0.00000 0.00444 0.01054 2.62239 R23 2.31209 -0.00003 0.00000 0.00051 0.00036 2.31244 R24 2.72155 0.00351 0.00000 0.03183 0.02788 2.74943 R25 2.31201 0.00130 0.00000 -0.00018 -0.00012 2.31189 A1 2.12425 0.00127 0.00000 0.00352 0.00800 2.13225 A2 2.08085 -0.00077 0.00000 0.00254 -0.00089 2.07995 A3 2.07265 -0.00050 0.00000 -0.00539 -0.00663 2.06602 A4 2.11631 0.00102 0.00000 0.01131 0.00521 2.12152 A5 2.06139 -0.00023 0.00000 -0.00649 -0.00327 2.05813 A6 2.10465 -0.00079 0.00000 -0.00537 -0.00237 2.10228 A7 2.10690 0.00125 0.00000 0.01203 0.00708 2.11398 A8 2.12653 -0.00021 0.00000 -0.00551 -0.00204 2.12449 A9 1.05639 -0.00016 0.00000 -0.02839 -0.02071 1.03569 A10 2.04976 -0.00104 0.00000 -0.00655 -0.00529 2.04447 A11 1.39546 0.00053 0.00000 -0.00686 -0.00548 1.38997 A12 2.31803 0.00036 0.00000 0.02674 0.02009 2.33812 A13 1.99260 -0.00364 0.00000 -0.04264 -0.02655 1.96605 A14 1.86668 0.00201 0.00000 0.02707 0.01820 1.88487 A15 1.91182 -0.00009 0.00000 0.00666 0.00327 1.91509 A16 1.93400 -0.00009 0.00000 -0.00692 -0.00616 1.92784 A17 1.89446 0.00281 0.00000 0.01936 0.01306 1.90751 A18 1.85973 -0.00089 0.00000 -0.00111 -0.00036 1.85937 A19 1.95938 0.00141 0.00000 0.02588 0.01475 1.97413 A20 1.92538 -0.00014 0.00000 -0.02787 -0.01693 1.90845 A21 1.90678 0.00008 0.00000 -0.00683 -0.00546 1.90131 A22 1.91332 -0.00085 0.00000 0.00730 0.00580 1.91912 A23 1.88441 -0.00082 0.00000 -0.00858 -0.00455 1.87985 A24 1.87205 0.00025 0.00000 0.00981 0.00629 1.87834 A25 1.94411 -0.00141 0.00000 0.00452 0.00054 1.94465 A26 1.96767 0.00095 0.00000 -0.01772 -0.01310 1.95457 A27 1.90834 0.00063 0.00000 0.00416 0.00086 1.90920 A28 1.91444 -0.00039 0.00000 0.00607 0.00567 1.92011 A29 1.91462 0.00049 0.00000 0.00383 0.01021 1.92482 A30 1.80976 -0.00015 0.00000 -0.00083 -0.00399 1.80577 A31 1.20090 0.00083 0.00000 -0.03320 -0.01667 1.18423 A32 0.97897 0.00062 0.00000 0.02276 0.00632 0.98529 A33 3.13817 0.00016 0.00000 0.05208 0.00341 3.14159 A34 2.17923 0.00148 0.00000 -0.00985 -0.00984 2.16940 A35 1.94285 -0.00093 0.00000 0.00008 0.01452 1.95736 A36 2.16037 -0.00052 0.00000 0.01196 -0.00406 2.15631 A37 2.04554 -0.00168 0.00000 -0.03557 -0.02598 2.01956 A38 2.00814 0.00005 0.00000 0.01980 0.01159 2.01972 A39 1.75986 0.00120 0.00000 0.00601 0.00952 1.76938 A40 1.77599 0.00103 0.00000 0.00507 0.00180 1.77779 A41 1.98309 0.00007 0.00000 0.01136 0.00412 1.98721 A42 1.89522 -0.00073 0.00000 -0.00463 0.00042 1.89564 A43 1.92308 0.00029 0.00000 -0.00181 -0.00377 1.91931 A44 2.29726 -0.00043 0.00000 -0.00297 -0.00083 2.29642 A45 2.06275 0.00014 0.00000 0.00462 0.00460 2.06735 A46 1.88946 -0.00017 0.00000 -0.00276 -0.00006 1.88940 A47 1.87902 -0.00040 0.00000 -0.00521 -0.01326 1.86576 A48 2.41640 0.00012 0.00000 0.01269 0.01370 2.43010 A49 1.98776 0.00028 0.00000 -0.00749 -0.00045 1.98731 D1 -0.00086 0.00038 0.00000 0.05712 0.03911 0.03825 D2 3.09727 0.00022 0.00000 0.04265 0.02888 3.12615 D3 -3.02914 0.00031 0.00000 0.05056 0.03456 -2.99459 D4 0.06899 0.00015 0.00000 0.03608 0.02432 0.09332 D5 0.48057 0.00037 0.00000 -0.06380 -0.04278 0.43780 D6 2.64153 -0.00052 0.00000 -0.06565 -0.04470 2.59683 D7 -1.63841 0.00024 0.00000 -0.07435 -0.05656 -1.69497 D8 -2.77382 0.00042 0.00000 -0.05677 -0.03790 -2.81172 D9 -0.61286 -0.00047 0.00000 -0.05862 -0.03983 -0.65268 D10 1.39038 0.00030 0.00000 -0.06732 -0.05169 1.33870 D11 -0.11144 0.00073 0.00000 -0.00079 -0.00035 -0.11179 D12 3.02905 0.00045 0.00000 -0.03328 -0.02384 3.00521 D13 0.85424 0.00002 0.00000 -0.05658 -0.04139 0.81285 D14 3.07468 0.00087 0.00000 0.01406 0.01015 3.08483 D15 -0.06801 0.00060 0.00000 -0.01844 -0.01334 -0.08135 D16 -2.24282 0.00017 0.00000 -0.04174 -0.03089 -2.27371 D17 -0.28823 0.00087 0.00000 -0.01364 -0.00968 -0.29791 D18 1.85763 -0.00016 0.00000 -0.03055 -0.02176 1.83587 D19 -2.41662 -0.00018 0.00000 -0.01403 -0.01058 -2.42720 D20 2.85442 0.00113 0.00000 0.01746 0.01277 2.86719 D21 -1.28291 0.00010 0.00000 0.00056 0.00069 -1.28222 D22 0.72603 0.00009 0.00000 0.01708 0.01187 0.73790 D23 -1.10239 0.00158 0.00000 0.04295 0.03164 -1.07076 D24 1.04346 0.00055 0.00000 0.02604 0.01956 1.06302 D25 3.05240 0.00053 0.00000 0.04256 0.03073 3.08313 D26 -1.87575 -0.00035 0.00000 -0.07179 -0.05294 -1.92870 D27 1.22909 0.00030 0.00000 -0.05493 -0.03235 1.19673 D28 0.37576 -0.00040 0.00000 -0.21686 -1.13300 -0.75724 D29 0.46482 0.00102 0.00000 -0.02585 -0.02009 0.44473 D30 -2.71352 0.00167 0.00000 -0.00899 0.00050 -2.71302 D31 2.71633 0.00097 0.00000 -0.17092 -1.10015 1.61619 D32 2.52933 0.00018 0.00000 -0.03359 -0.02685 2.50248 D33 -0.64902 0.00084 0.00000 -0.01673 -0.00626 -0.65528 D34 -1.50235 0.00014 0.00000 -0.17866 -1.10690 -2.60925 D35 0.75692 0.00034 0.00000 0.00952 0.00687 0.76379 D36 2.89646 0.00013 0.00000 0.01694 0.01229 2.90875 D37 -1.33293 0.00041 0.00000 0.00839 0.00689 -1.32604 D38 -1.35191 0.00037 0.00000 0.00965 0.00633 -1.34559 D39 0.78763 0.00017 0.00000 0.01707 0.01175 0.79937 D40 2.84142 0.00045 0.00000 0.00852 0.00635 2.84778 D41 2.89482 -0.00017 0.00000 0.00341 0.00253 2.89736 D42 -1.24882 -0.00037 0.00000 0.01083 0.00795 -1.24087 D43 0.80497 -0.00009 0.00000 0.00228 0.00256 0.80754 D44 -0.84402 0.00020 0.00000 0.02635 0.02002 -0.82400 D45 -3.03486 0.00028 0.00000 0.04153 0.03240 -3.00246 D46 1.27130 0.00040 0.00000 0.03713 0.02843 1.29972 D47 -2.99037 0.00001 0.00000 0.03895 0.02734 -2.96303 D48 1.10198 0.00008 0.00000 0.05413 0.03971 1.14169 D49 -0.87505 0.00021 0.00000 0.04974 0.03574 -0.83931 D50 1.25882 0.00063 0.00000 0.02812 0.01927 1.27808 D51 -0.93202 0.00070 0.00000 0.04330 0.03164 -0.90038 D52 -2.90905 0.00083 0.00000 0.03890 0.02767 -2.88137 D53 -0.08378 -0.00172 0.00000 -0.07714 -0.04960 -0.13337 D54 -2.17031 -0.00181 0.00000 -0.07169 -0.04040 -2.21072 D55 2.07785 -0.00170 0.00000 -0.07876 -0.05227 2.02558 D56 -2.22051 -0.00069 0.00000 -0.08791 -0.05747 -2.27798 D57 1.97614 -0.00078 0.00000 -0.08245 -0.04828 1.92786 D58 -0.05888 -0.00067 0.00000 -0.08953 -0.06014 -0.11902 D59 2.01888 -0.00038 0.00000 -0.09624 -0.06660 1.95227 D60 -0.06766 -0.00047 0.00000 -0.09079 -0.05741 -0.12507 D61 -2.10268 -0.00036 0.00000 -0.09786 -0.06927 -2.17195 D62 0.77553 -0.00064 0.00000 0.01112 -0.00049 0.77504 D63 2.98155 -0.00083 0.00000 0.01805 -0.00054 2.98101 D64 -1.26810 -0.00105 0.00000 0.02071 0.00290 -1.26520 D65 0.73835 -0.00003 0.00000 0.02786 0.02038 0.75873 D66 2.94438 -0.00023 0.00000 0.03479 0.02033 2.96471 D67 -1.30527 -0.00045 0.00000 0.03745 0.02377 -1.28151 D68 -2.36321 -0.00077 0.00000 -0.03199 -0.00334 -2.36655 D69 -0.15719 -0.00096 0.00000 -0.02506 -0.00338 -0.16057 D70 1.87634 -0.00119 0.00000 -0.02239 0.00005 1.87640 D71 -2.13032 0.00067 0.00000 0.14479 1.07477 -1.05554 D72 1.01024 0.00015 0.00000 0.12783 1.07027 2.08050 D73 0.12016 0.00067 0.00000 0.01530 -0.00425 0.11591 D74 -3.02247 0.00015 0.00000 -0.00165 -0.00876 -3.03123 D75 -2.98192 -0.00011 0.00000 -0.04319 -0.02759 -3.00951 D76 0.15864 -0.00063 0.00000 -0.06015 -0.03210 0.12654 D77 2.37508 -0.00044 0.00000 -0.00353 -0.01692 2.35816 D78 -0.78237 -0.00081 0.00000 -0.01661 -0.01738 -0.79975 D79 0.14479 0.00088 0.00000 0.02540 0.00750 0.15229 D80 -3.01266 0.00052 0.00000 0.01232 0.00704 -3.00562 D81 -1.95170 0.00060 0.00000 0.01186 0.00169 -1.95002 D82 1.17403 0.00024 0.00000 -0.00121 0.00123 1.17526 D83 -0.07970 -0.00039 0.00000 -0.01705 -0.01072 -0.09042 D84 3.07534 -0.00007 0.00000 -0.00589 -0.01029 3.06505 D85 -0.02022 -0.00025 0.00000 0.00142 0.00983 -0.01040 D86 3.12212 0.00013 0.00000 0.01371 0.01303 3.13516 Item Value Threshold Converged? Maximum Force 0.010886 0.000450 NO RMS Force 0.001610 0.000300 NO Maximum Displacement 0.168083 0.001800 NO RMS Displacement 0.039461 0.001200 NO Predicted change in Energy=-3.396537D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.608213 -0.101162 -1.109985 2 6 0 2.487748 -1.130508 -0.718292 3 6 0 2.830843 -1.316914 0.587071 4 6 0 2.405874 -0.360679 1.633804 5 6 0 1.950429 0.986775 1.054175 6 6 0 1.058285 0.839821 -0.165396 7 1 0 3.413672 -2.192130 0.913141 8 1 0 2.854921 -1.820550 -1.497013 9 1 0 1.246497 -0.070194 -2.152281 10 1 0 1.572450 -0.837661 2.223430 11 1 0 3.250760 -0.188053 2.355943 12 1 0 1.418817 1.572306 1.848885 13 1 0 2.855325 1.575476 0.746332 14 1 0 0.874775 1.849166 -0.633145 15 6 0 -0.953677 -0.762620 -0.448157 16 6 0 -0.422464 0.354412 0.277203 17 6 0 -1.538188 1.392874 0.117717 18 8 0 -2.653998 0.804578 -0.460737 19 1 0 -0.387366 -1.651501 -0.701495 20 1 0 -0.271619 0.154273 1.376390 21 6 0 -2.313230 -0.563487 -0.820060 22 8 0 -3.233157 -1.183574 -1.335745 23 8 0 -1.593646 2.577828 0.418105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409453 0.000000 3 C 2.419272 1.362510 0.000000 4 C 2.869144 2.476226 1.480079 0.000000 5 C 2.446285 2.813048 2.510040 1.535914 0.000000 6 C 1.442261 2.496248 2.891311 2.548395 1.518180 7 H 3.424160 2.155447 1.100915 2.211159 3.502343 8 H 2.158788 1.103350 2.144209 3.483515 3.899710 9 H 1.103712 2.172854 3.401252 3.970262 3.448778 10 H 3.413995 3.094714 2.119176 1.126839 2.199680 11 H 3.836426 3.304743 2.139992 1.124774 2.183044 12 H 3.404597 3.877914 3.454502 2.181048 1.121170 13 H 2.795052 3.098804 2.896875 2.176765 1.122574 14 H 2.137542 3.389305 3.916528 3.516636 2.178944 15 C 2.727420 3.471558 3.962516 3.972744 3.708263 16 C 2.501096 3.415454 3.670607 3.217330 2.575692 17 C 3.693133 4.824368 5.162526 4.574832 3.634875 18 O 4.405489 5.499859 5.973451 5.598860 4.850661 19 H 2.559833 2.921985 3.482703 3.862904 3.938040 20 H 3.127470 3.694923 3.523164 2.738687 2.394656 21 C 3.959231 4.835416 5.386015 5.322830 4.908651 22 O 4.966029 5.754374 6.362947 6.426045 6.106693 23 O 4.445665 5.630357 5.896920 5.109687 3.936559 6 7 8 9 10 6 C 0.000000 7 H 3.987959 0.000000 8 H 3.475439 2.501823 0.000000 9 H 2.193459 4.312317 2.465796 0.000000 10 H 2.963917 2.634680 4.056168 4.454447 0.000000 11 H 3.495801 2.474781 4.203213 4.935083 1.804515 12 H 2.173441 4.361885 4.976836 4.328607 2.443732 13 H 2.145178 3.812405 4.070084 3.701151 3.106576 14 H 1.127493 5.016879 4.258411 2.475863 3.983190 15 C 2.587617 4.792741 4.089588 2.867796 3.677544 16 C 1.619918 4.648143 4.315038 2.977938 3.031257 17 C 2.669774 6.164890 5.677398 3.879166 4.368682 18 O 3.724180 6.905391 6.189778 4.340554 5.269210 19 H 2.929845 4.164999 3.342731 2.697187 3.613640 20 H 2.148424 4.393355 4.683121 3.847932 2.258761 21 C 3.710118 6.201118 5.361740 3.832728 4.943330 22 O 4.886750 7.089077 6.123434 4.687606 5.990096 23 O 3.223954 6.933310 6.542411 4.656749 4.994890 11 12 13 14 15 11 H 0.000000 12 H 2.590750 0.000000 13 H 2.420176 1.810853 0.000000 14 H 4.327841 2.555994 2.429083 0.000000 15 C 5.086295 4.044380 4.626229 3.193568 0.000000 16 C 4.255350 2.709939 3.529161 2.178497 1.433909 17 C 5.517518 3.431183 4.442010 2.567953 2.303914 18 O 6.617037 4.744638 5.692446 3.684172 2.312436 19 H 4.972480 4.489951 4.798398 3.721873 1.083973 20 H 3.672038 2.256467 3.492072 2.867945 2.152874 21 C 6.417626 5.060934 5.808847 4.002400 1.423499 22 O 7.527337 6.275158 7.001216 5.154247 2.482146 23 O 5.905386 3.483266 4.572284 2.780139 3.509781 16 17 18 19 20 16 C 0.000000 17 C 1.532540 0.000000 18 O 2.393105 1.387709 0.000000 19 H 2.232211 3.356146 3.350807 0.000000 20 H 1.127396 2.173151 3.077932 2.755325 0.000000 21 C 2.370974 2.303794 1.454936 2.215126 3.083463 22 O 3.587060 3.409334 2.248069 2.952924 4.232756 23 O 2.516962 1.223693 2.245245 4.538263 2.922274 21 22 23 21 C 0.000000 22 O 1.223399 0.000000 23 O 3.452349 4.462301 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362844 0.641603 -1.232247 2 6 0 -2.447753 1.343657 -0.669532 3 6 0 -3.085139 0.894531 0.447813 4 6 0 -2.756941 -0.422246 1.038591 5 6 0 -1.994554 -1.333617 0.065350 6 6 0 -0.894422 -0.610307 -0.690562 7 1 0 -3.846753 1.500195 0.962721 8 1 0 -2.738035 2.302648 -1.131541 9 1 0 -0.786545 1.107623 -2.050101 10 1 0 -2.148259 -0.243962 1.969981 11 1 0 -3.701506 -0.936992 1.367150 12 1 0 -1.564299 -2.201869 0.629302 13 1 0 -2.715898 -1.743450 -0.690872 14 1 0 -0.468429 -1.282758 -1.489048 15 6 0 0.872490 1.007784 0.286967 16 6 0 0.369549 -0.335025 0.284492 17 6 0 1.634359 -1.144515 -0.021548 18 8 0 2.748568 -0.318659 0.025737 19 1 0 0.248442 1.893711 0.313304 20 1 0 -0.040204 -0.670335 1.279827 21 6 0 2.294234 1.048466 0.229176 22 8 0 3.201182 1.866966 0.294058 23 8 0 1.798702 -2.331656 -0.268760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4806257 0.5515136 0.4496405 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.4635906364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.010711 0.000380 -0.000701 Ang= -1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.204888481726E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002667605 0.001744521 0.001150786 2 6 0.001555385 -0.002298166 -0.001478041 3 6 -0.001996447 0.005688409 0.001245554 4 6 -0.002151274 0.007680560 -0.004133365 5 6 0.002967199 -0.008036334 0.007724682 6 6 -0.005079276 -0.002004582 -0.003753398 7 1 0.001185940 0.000046709 -0.000393619 8 1 -0.000235353 -0.000677044 -0.000035552 9 1 0.000103790 -0.000038252 -0.000169542 10 1 0.000029120 0.000795108 -0.000292315 11 1 -0.000527927 0.000690437 -0.000867865 12 1 0.000330525 -0.000407203 0.000059642 13 1 0.000457262 0.000060046 0.001167554 14 1 -0.000756758 -0.000086795 0.000308515 15 6 0.005075502 -0.019169158 -0.001627645 16 6 0.003954586 0.003832870 0.002765893 17 6 -0.003883035 -0.002783394 -0.003523432 18 8 0.004557268 -0.000086485 0.001040094 19 1 -0.000902880 -0.002223958 -0.000029357 20 1 0.000301955 -0.000307972 -0.000604596 21 6 -0.002553994 0.017656584 0.001309853 22 8 0.000838012 0.001172660 0.000576776 23 8 -0.000601994 -0.001248559 -0.000440620 ------------------------------------------------------------------- Cartesian Forces: Max 0.019169158 RMS 0.004074638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009600961 RMS 0.001642790 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 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 --- -0.01389 -0.00355 0.00165 0.00341 0.00615 Eigenvalues --- 0.00829 0.00966 0.01317 0.01445 0.01905 Eigenvalues --- 0.01930 0.02372 0.02582 0.02857 0.03002 Eigenvalues --- 0.03092 0.03273 0.03508 0.03619 0.03969 Eigenvalues --- 0.04102 0.04414 0.04829 0.05239 0.05668 Eigenvalues --- 0.06165 0.06364 0.06736 0.07292 0.08219 Eigenvalues --- 0.08938 0.09592 0.09907 0.09935 0.11148 Eigenvalues --- 0.11666 0.13766 0.14183 0.17870 0.20220 Eigenvalues --- 0.23946 0.25469 0.27102 0.30123 0.33259 Eigenvalues --- 0.34221 0.37658 0.38020 0.39412 0.39599 Eigenvalues --- 0.39669 0.39915 0.39996 0.40499 0.40725 Eigenvalues --- 0.42797 0.43727 0.44796 0.49647 0.55521 Eigenvalues --- 0.59180 0.92564 0.94048 Eigenvectors required to have negative eigenvalues: R8 D71 D72 D61 D55 1 -0.54653 0.21567 0.20880 0.16990 0.16700 D58 R16 D60 A34 D54 1 0.16323 -0.15717 0.13979 0.13770 0.13689 RFO step: Lambda0=1.875149076D-03 Lambda=-1.17003660D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.07600937 RMS(Int)= 0.01650998 Iteration 2 RMS(Cart)= 0.00721507 RMS(Int)= 0.00266664 Iteration 3 RMS(Cart)= 0.00046463 RMS(Int)= 0.00254773 Iteration 4 RMS(Cart)= 0.00001844 RMS(Int)= 0.00254771 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00254771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66348 0.00088 0.00000 0.00090 0.00152 2.66500 R2 2.72548 -0.00069 0.00000 -0.01716 -0.01866 2.70682 R3 2.08571 0.00013 0.00000 0.00162 0.00162 2.08734 R4 2.57477 -0.00045 0.00000 -0.02258 -0.02037 2.55440 R5 2.08503 0.00037 0.00000 0.00012 0.00012 2.08515 R6 2.79694 0.00146 0.00000 -0.00684 -0.01062 2.78633 R7 2.08043 0.00047 0.00000 -0.00053 -0.00053 2.07990 R8 7.48807 -0.00186 0.00000 0.16841 0.17051 7.65858 R9 2.90246 -0.00960 0.00000 -0.03881 -0.04239 2.86007 R10 2.12942 -0.00051 0.00000 -0.00100 -0.00100 2.12842 R11 2.12552 -0.00085 0.00000 0.00281 0.00281 2.12832 R12 2.86894 0.00351 0.00000 -0.00008 -0.00030 2.86864 R13 2.11870 -0.00033 0.00000 -0.00009 -0.00009 2.11861 R14 2.12136 0.00008 0.00000 0.00004 0.00004 2.12140 R15 2.13065 -0.00008 0.00000 -0.00034 -0.00034 2.13032 R16 3.06120 -0.00485 0.00000 0.04442 0.04211 3.10331 R17 2.70969 -0.00041 0.00000 0.04357 0.05324 2.76293 R18 2.04841 0.00136 0.00000 -0.00709 -0.00709 2.04132 R19 2.69002 0.00321 0.00000 0.02402 0.02755 2.71757 R20 2.89608 -0.00022 0.00000 -0.00016 -0.00052 2.89556 R21 2.13047 -0.00049 0.00000 -0.00258 -0.00258 2.12789 R22 2.62239 -0.00533 0.00000 -0.03098 -0.03683 2.58556 R23 2.31244 -0.00129 0.00000 0.00087 0.00087 2.31332 R24 2.74943 -0.00308 0.00000 -0.00704 -0.01102 2.73841 R25 2.31189 -0.00147 0.00000 -0.00157 -0.00157 2.31032 A1 2.13225 0.00087 0.00000 0.01535 0.01185 2.14409 A2 2.07995 -0.00047 0.00000 -0.01055 -0.00883 2.07112 A3 2.06602 -0.00039 0.00000 -0.00458 -0.00283 2.06319 A4 2.12152 -0.00221 0.00000 -0.02309 -0.02269 2.09883 A5 2.05813 0.00129 0.00000 0.01126 0.01106 2.06919 A6 2.10228 0.00092 0.00000 0.01225 0.01203 2.11431 A7 2.11398 0.00005 0.00000 0.01504 0.01634 2.13032 A8 2.12449 -0.00016 0.00000 -0.01054 -0.01119 2.11330 A9 1.03569 -0.00006 0.00000 -0.00580 -0.00544 1.03025 A10 2.04447 0.00010 0.00000 -0.00473 -0.00543 2.03905 A11 1.38997 -0.00036 0.00000 0.02162 0.02243 1.41240 A12 2.33812 0.00058 0.00000 -0.01959 -0.02004 2.31808 A13 1.96605 0.00239 0.00000 0.01381 0.01224 1.97829 A14 1.88487 -0.00060 0.00000 0.00712 0.00737 1.89224 A15 1.91509 -0.00017 0.00000 -0.01051 -0.00976 1.90533 A16 1.92784 -0.00077 0.00000 -0.00862 -0.00829 1.91955 A17 1.90751 -0.00153 0.00000 -0.00400 -0.00347 1.90405 A18 1.85937 0.00060 0.00000 0.00155 0.00130 1.86067 A19 1.97413 -0.00053 0.00000 0.00412 0.00496 1.97909 A20 1.90845 0.00038 0.00000 -0.00355 -0.00469 1.90375 A21 1.90131 -0.00088 0.00000 0.00514 0.00579 1.90711 A22 1.91912 0.00047 0.00000 -0.00440 -0.00438 1.91474 A23 1.87985 0.00081 0.00000 0.00051 -0.00004 1.87981 A24 1.87834 -0.00025 0.00000 -0.00192 -0.00179 1.87655 A25 1.94465 -0.00004 0.00000 0.00093 0.00256 1.94721 A26 1.95457 -0.00019 0.00000 0.00677 0.00739 1.96196 A27 1.90920 -0.00019 0.00000 0.00194 0.00197 1.91117 A28 1.92011 0.00074 0.00000 -0.00433 -0.00579 1.91432 A29 1.92482 0.00091 0.00000 0.01726 0.01462 1.93944 A30 1.80577 -0.00128 0.00000 -0.02362 -0.02202 1.78375 A31 1.18423 -0.00019 0.00000 -0.03824 -0.04234 1.14189 A32 0.98529 0.00193 0.00000 -0.00043 0.00638 0.99167 A33 3.14159 -0.00642 0.00000 -0.17632 -0.17664 2.96495 A34 2.16940 0.00177 0.00000 -0.03775 -0.03676 2.13264 A35 1.95736 -0.00230 0.00000 -0.03032 -0.04350 1.91386 A36 2.15631 0.00047 0.00000 0.06635 0.07286 2.22917 A37 2.01956 0.00048 0.00000 0.01049 0.01221 2.03177 A38 2.01972 -0.00230 0.00000 -0.06702 -0.06868 1.95104 A39 1.76938 0.00153 0.00000 0.03315 0.03209 1.80147 A40 1.77779 0.00014 0.00000 0.00563 0.00744 1.78523 A41 1.98721 -0.00117 0.00000 -0.01434 -0.01419 1.97302 A42 1.89564 0.00125 0.00000 0.03080 0.02941 1.92505 A43 1.91931 0.00128 0.00000 0.01875 0.02007 1.93937 A44 2.29642 0.00013 0.00000 -0.01378 -0.01450 2.28192 A45 2.06735 -0.00139 0.00000 -0.00474 -0.00546 2.06189 A46 1.88940 0.00068 0.00000 -0.00303 -0.00579 1.88361 A47 1.86576 0.00068 0.00000 0.02351 0.03084 1.89660 A48 2.43010 0.00024 0.00000 -0.00702 -0.01070 2.41940 A49 1.98731 -0.00091 0.00000 -0.01652 -0.02021 1.96710 D1 0.03825 -0.00061 0.00000 -0.01148 -0.01145 0.02681 D2 3.12615 -0.00063 0.00000 -0.00191 -0.00178 3.12438 D3 -2.99459 -0.00081 0.00000 -0.01353 -0.01335 -3.00794 D4 0.09332 -0.00084 0.00000 -0.00395 -0.00368 0.08964 D5 0.43780 -0.00061 0.00000 0.00182 0.00142 0.43921 D6 2.59683 0.00019 0.00000 0.00186 0.00126 2.59809 D7 -1.69497 -0.00160 0.00000 -0.02191 -0.02022 -1.71519 D8 -2.81172 -0.00041 0.00000 0.00348 0.00295 -2.80877 D9 -0.65268 0.00038 0.00000 0.00352 0.00279 -0.64989 D10 1.33870 -0.00140 0.00000 -0.02025 -0.01869 1.32001 D11 -0.11179 0.00012 0.00000 -0.01337 -0.01331 -0.12510 D12 3.00521 0.00010 0.00000 -0.02483 -0.02451 2.98070 D13 0.81285 -0.00063 0.00000 -0.00220 -0.00186 0.81099 D14 3.08483 0.00014 0.00000 -0.02311 -0.02316 3.06167 D15 -0.08135 0.00013 0.00000 -0.03458 -0.03437 -0.11572 D16 -2.27371 -0.00060 0.00000 -0.01194 -0.01171 -2.28543 D17 -0.29791 -0.00059 0.00000 0.03696 0.03731 -0.26059 D18 1.83587 -0.00044 0.00000 0.03999 0.04008 1.87594 D19 -2.42720 -0.00014 0.00000 0.04017 0.04046 -2.38674 D20 2.86719 -0.00057 0.00000 0.04801 0.04816 2.91536 D21 -1.28222 -0.00042 0.00000 0.05104 0.05093 -1.23129 D22 0.73790 -0.00013 0.00000 0.05122 0.05131 0.78921 D23 -1.07076 -0.00007 0.00000 0.03596 0.03590 -1.03486 D24 1.06302 0.00008 0.00000 0.03899 0.03866 1.10168 D25 3.08313 0.00037 0.00000 0.03917 0.03905 3.12218 D26 -1.92870 -0.00138 0.00000 -0.04002 -0.04098 -1.96968 D27 1.19673 0.00116 0.00000 0.02069 0.02033 1.21706 D28 -0.75724 -0.00066 0.00000 -0.11763 -0.11627 -0.87351 D29 0.44473 -0.00087 0.00000 -0.03556 -0.03583 0.40890 D30 -2.71302 0.00166 0.00000 0.02515 0.02548 -2.68755 D31 1.61619 -0.00016 0.00000 -0.11318 -0.11112 1.50507 D32 2.50248 -0.00090 0.00000 -0.02674 -0.02773 2.47475 D33 -0.65528 0.00163 0.00000 0.03398 0.03358 -0.62170 D34 -2.60925 -0.00019 0.00000 -0.10435 -0.10302 -2.71226 D35 0.76379 -0.00038 0.00000 -0.04421 -0.04447 0.71932 D36 2.90875 0.00013 0.00000 -0.04964 -0.05013 2.85862 D37 -1.32604 -0.00046 0.00000 -0.05102 -0.05165 -1.37768 D38 -1.34559 -0.00070 0.00000 -0.05666 -0.05639 -1.40198 D39 0.79937 -0.00018 0.00000 -0.06209 -0.06206 0.73731 D40 2.84778 -0.00078 0.00000 -0.06348 -0.06358 2.78420 D41 2.89736 -0.00007 0.00000 -0.05115 -0.05117 2.84619 D42 -1.24087 0.00044 0.00000 -0.05658 -0.05683 -1.29770 D43 0.80754 -0.00015 0.00000 -0.05796 -0.05835 0.74919 D44 -0.82400 0.00084 0.00000 0.02719 0.02629 -0.79771 D45 -3.00246 0.00058 0.00000 0.02095 0.01916 -2.98331 D46 1.29972 0.00120 0.00000 0.04218 0.04084 1.34057 D47 -2.96303 0.00038 0.00000 0.03214 0.03212 -2.93091 D48 1.14169 0.00011 0.00000 0.02591 0.02499 1.16668 D49 -0.83931 0.00073 0.00000 0.04713 0.04667 -0.79263 D50 1.27808 -0.00004 0.00000 0.03654 0.03665 1.31473 D51 -0.90038 -0.00030 0.00000 0.03030 0.02951 -0.87086 D52 -2.88137 0.00032 0.00000 0.05153 0.05120 -2.83018 D53 -0.13337 0.00113 0.00000 -0.03201 -0.03429 -0.16766 D54 -2.21072 0.00243 0.00000 0.00646 0.00057 -2.21014 D55 2.02558 0.00103 0.00000 -0.02031 -0.02126 2.00432 D56 -2.27798 0.00071 0.00000 -0.04582 -0.04867 -2.32665 D57 1.92786 0.00201 0.00000 -0.00735 -0.01380 1.91406 D58 -0.11902 0.00061 0.00000 -0.03412 -0.03564 -0.15467 D59 1.95227 0.00012 0.00000 -0.03598 -0.03660 1.91568 D60 -0.12507 0.00142 0.00000 0.00250 -0.00173 -0.12680 D61 -2.17195 0.00002 0.00000 -0.02428 -0.02357 -2.19553 D62 0.77504 -0.00090 0.00000 -0.00701 -0.00398 0.77106 D63 2.98101 -0.00342 0.00000 -0.08138 -0.07786 2.90315 D64 -1.26520 -0.00240 0.00000 -0.04805 -0.04514 -1.31034 D65 0.75873 0.00161 0.00000 0.05466 0.05698 0.81571 D66 2.96471 -0.00091 0.00000 -0.01970 -0.01691 2.94780 D67 -1.28151 0.00012 0.00000 0.01363 0.01581 -1.26570 D68 -2.36655 0.00548 0.00000 0.16838 0.16277 -2.20378 D69 -0.16057 0.00296 0.00000 0.09401 0.08888 -0.07169 D70 1.87640 0.00399 0.00000 0.12735 0.12160 1.99800 D71 -1.05554 -0.00094 0.00000 0.04313 0.04194 -1.01360 D72 2.08050 -0.00006 0.00000 0.03528 0.03164 2.11214 D73 0.11591 -0.00264 0.00000 -0.10061 -0.09630 0.01961 D74 -3.03123 -0.00176 0.00000 -0.10845 -0.10660 -3.13783 D75 -3.00951 0.00118 0.00000 0.01324 0.01821 -2.99130 D76 0.12654 0.00206 0.00000 0.00539 0.00791 0.13445 D77 2.35816 -0.00247 0.00000 -0.07262 -0.06634 2.29182 D78 -0.79975 -0.00101 0.00000 -0.05497 -0.05139 -0.85114 D79 0.15229 -0.00176 0.00000 -0.04891 -0.04670 0.10559 D80 -3.00562 -0.00030 0.00000 -0.03126 -0.03175 -3.03737 D81 -1.95002 -0.00104 0.00000 -0.04901 -0.04772 -1.99773 D82 1.17526 0.00042 0.00000 -0.03136 -0.03277 1.14249 D83 -0.09042 0.00045 0.00000 -0.00684 -0.00707 -0.09749 D84 3.06505 -0.00081 0.00000 -0.02172 -0.01977 3.04528 D85 -0.01040 0.00117 0.00000 0.06068 0.05985 0.04945 D86 3.13516 0.00054 0.00000 0.06629 0.06724 -3.08079 Item Value Threshold Converged? Maximum Force 0.009601 0.000450 NO RMS Force 0.001643 0.000300 NO Maximum Displacement 0.414500 0.001800 NO RMS Displacement 0.077177 0.001200 NO Predicted change in Energy=-5.601550D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578645 -0.142695 -1.077542 2 6 0 2.497160 -1.146622 -0.707015 3 6 0 2.873449 -1.282498 0.584155 4 6 0 2.475742 -0.312983 1.621413 5 6 0 1.941338 0.985139 1.055796 6 6 0 1.027707 0.790379 -0.140754 7 1 0 3.467850 -2.147826 0.914750 8 1 0 2.864214 -1.838563 -1.484197 9 1 0 1.191162 -0.134626 -2.111887 10 1 0 1.699043 -0.794662 2.279668 11 1 0 3.362415 -0.090813 2.279374 12 1 0 1.394517 1.538876 1.862811 13 1 0 2.801128 1.628093 0.727775 14 1 0 0.800832 1.789127 -0.611784 15 6 0 -1.029273 -0.841772 -0.415480 16 6 0 -0.461532 0.281597 0.328424 17 6 0 -1.521877 1.370520 0.134120 18 8 0 -2.621881 0.877538 -0.513168 19 1 0 -0.458852 -1.731707 -0.637988 20 1 0 -0.324760 0.060643 1.424058 21 6 0 -2.333592 -0.487072 -0.906399 22 8 0 -3.238301 -0.992420 -1.555089 23 8 0 -1.523869 2.550818 0.458850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410259 0.000000 3 C 2.395183 1.351730 0.000000 4 C 2.849234 2.473255 1.474461 0.000000 5 C 2.440223 2.821498 2.496689 1.513483 0.000000 6 C 1.432387 2.496381 2.868637 2.533662 1.518021 7 H 3.399834 2.138872 1.100635 2.202340 3.487922 8 H 2.166570 1.103414 2.141815 3.481827 3.908524 9 H 1.104572 2.168740 3.378807 3.952149 3.442507 10 H 3.422048 3.111453 2.119428 1.126310 2.173537 11 H 3.801764 3.283583 2.129077 1.126260 2.162007 12 H 3.392235 3.877078 3.432544 2.157939 1.121121 13 H 2.808793 3.138481 2.915029 2.161536 1.122598 14 H 2.133978 3.391935 3.893699 3.494475 2.174390 15 C 2.779977 3.551571 4.052745 4.088237 3.785075 16 C 2.513779 3.444678 3.692410 3.263882 2.607265 17 C 3.656663 4.816241 5.153632 4.585540 3.604423 18 O 4.359336 5.508120 6.005707 5.653276 4.826613 19 H 2.620985 3.014149 3.577659 3.966045 4.001384 20 H 3.149968 3.736602 3.569034 2.832200 2.474977 21 C 3.931092 4.879644 5.474279 5.435976 4.928757 22 O 4.914576 5.799873 6.481820 6.572829 6.128305 23 O 4.386468 5.585605 5.834931 5.054680 3.849072 6 7 8 9 10 6 C 0.000000 7 H 3.962504 0.000000 8 H 3.476915 2.492984 0.000000 9 H 2.183510 4.289151 2.469109 0.000000 10 H 2.970099 2.612035 4.076031 4.469826 0.000000 11 H 3.476260 2.470752 4.179390 4.898922 1.806159 12 H 2.170039 4.334663 4.976903 4.317428 2.389960 13 H 2.145024 3.838885 4.112724 3.709831 3.081023 14 H 1.127315 4.994286 4.263659 2.470525 3.980357 15 C 2.640181 4.868203 4.158724 2.882392 3.835329 16 C 1.642199 4.656814 4.340652 2.976534 3.103832 17 C 2.629163 6.155121 5.670534 3.830221 4.434604 18 O 3.669574 6.948136 6.198172 4.256721 5.409858 19 H 2.969515 4.243011 3.430780 2.728662 3.747970 20 H 2.193244 4.418215 4.715345 3.852149 2.357837 21 C 3.676469 6.303287 5.401626 3.741833 5.148571 22 O 4.835032 7.239305 6.161304 4.545985 6.254745 23 O 3.157405 6.870397 6.503643 4.603443 4.989467 11 12 13 14 15 11 H 0.000000 12 H 2.588829 0.000000 13 H 2.382675 1.809647 0.000000 14 H 4.295891 2.557089 2.412785 0.000000 15 C 5.207024 4.090581 4.698855 3.210834 0.000000 16 C 4.308999 2.716618 3.552110 2.179495 1.462081 17 C 5.531177 3.394418 4.371172 2.475193 2.332157 18 O 6.674413 4.713183 5.613581 3.543400 2.345628 19 H 5.079923 4.515051 4.876580 3.739488 1.080219 20 H 3.788109 2.309457 3.565514 2.898149 2.166700 21 C 6.538400 5.066733 5.788765 3.884906 1.438076 22 O 7.686707 6.289078 6.968017 4.994139 2.490223 23 O 5.845365 3.392950 4.430501 2.670330 3.538185 16 17 18 19 20 16 C 0.000000 17 C 1.532266 0.000000 18 O 2.393852 1.368218 0.000000 19 H 2.233238 3.368974 3.391524 0.000000 20 H 1.126029 2.193811 3.113988 2.735421 0.000000 21 C 2.370706 2.278642 1.449104 2.266233 3.125128 22 O 3.589037 3.373874 2.227626 3.018768 4.298020 23 O 2.508971 1.224156 2.224930 4.547234 2.927535 21 22 23 21 C 0.000000 22 O 1.222568 0.000000 23 O 3.427584 4.421512 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319333 0.732264 -1.155563 2 6 0 -2.439962 1.402856 -0.623277 3 6 0 -3.124436 0.868855 0.412828 4 6 0 -2.839064 -0.483968 0.925142 5 6 0 -1.997134 -1.316954 -0.017153 6 6 0 -0.868769 -0.536569 -0.666906 7 1 0 -3.903504 1.444023 0.935928 8 1 0 -2.714896 2.385661 -1.042833 9 1 0 -0.703607 1.248491 -1.913501 10 1 0 -2.320222 -0.385618 1.919981 11 1 0 -3.811182 -1.018098 1.120471 12 1 0 -1.577439 -2.192538 0.543311 13 1 0 -2.648787 -1.721373 -0.836920 14 1 0 -0.389578 -1.162093 -1.473091 15 6 0 0.924349 1.042633 0.456217 16 6 0 0.374564 -0.310094 0.381736 17 6 0 1.602945 -1.140474 -0.004770 18 8 0 2.736506 -0.374278 -0.002502 19 1 0 0.294208 1.916305 0.536802 20 1 0 -0.046929 -0.669205 1.362208 21 6 0 2.345581 0.999690 0.240997 22 8 0 3.290053 1.774545 0.193612 23 8 0 1.707128 -2.324640 -0.297093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5212215 0.5468906 0.4456858 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.5198390350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.014524 0.002690 0.006974 Ang= -1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.221975767744E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004277122 0.000562141 -0.007638807 2 6 -0.001858148 0.000919072 -0.010322433 3 6 0.004312414 -0.003692319 0.010454569 4 6 0.001229267 -0.000315212 0.004296184 5 6 -0.004569613 0.003086607 0.003518828 6 6 -0.007366142 -0.002200109 0.000358032 7 1 0.002666556 -0.000351253 0.000575915 8 1 -0.001062569 -0.000496427 0.000084195 9 1 -0.000214531 -0.000180336 -0.000235538 10 1 -0.000191739 -0.000854563 0.000450030 11 1 -0.000463343 -0.000112251 0.000163356 12 1 -0.000280486 0.001123395 0.000231138 13 1 0.000526490 0.000803189 0.000360116 14 1 -0.000529414 0.000123871 -0.000282932 15 6 0.004921708 0.020738017 0.006526157 16 6 -0.003727301 -0.013701675 -0.007716652 17 6 0.009538059 0.003028946 0.006361879 18 8 -0.002678317 -0.008393058 -0.006086276 19 1 -0.005794977 -0.004617142 -0.000884730 20 1 0.003356930 0.001585888 -0.003488868 21 6 0.007058873 0.002744027 0.002177113 22 8 -0.000965897 -0.002702938 -0.000363289 23 8 0.000369301 0.002902131 0.001462013 ------------------------------------------------------------------- Cartesian Forces: Max 0.020738017 RMS 0.004876286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014780755 RMS 0.002549570 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 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 --- -0.01810 -0.00189 0.00126 0.00354 0.00654 Eigenvalues --- 0.00835 0.01281 0.01397 0.01804 0.01931 Eigenvalues --- 0.02132 0.02479 0.02695 0.02988 0.03060 Eigenvalues --- 0.03257 0.03499 0.03524 0.03607 0.03975 Eigenvalues --- 0.04182 0.04426 0.04830 0.05380 0.05659 Eigenvalues --- 0.06175 0.06404 0.06736 0.07391 0.08309 Eigenvalues --- 0.08968 0.09598 0.09910 0.09946 0.11177 Eigenvalues --- 0.11773 0.13885 0.14320 0.17952 0.20551 Eigenvalues --- 0.23885 0.25476 0.27364 0.30313 0.33358 Eigenvalues --- 0.34601 0.37722 0.38064 0.39453 0.39599 Eigenvalues --- 0.39669 0.39933 0.40108 0.40557 0.40772 Eigenvalues --- 0.42838 0.43740 0.44802 0.49746 0.55915 Eigenvalues --- 0.59496 0.92588 0.94054 Eigenvectors required to have negative eigenvalues: R8 D58 D55 D56 D53 1 -0.52681 0.16500 0.16238 0.15224 0.14962 D61 D57 D54 D22 D21 1 0.14882 0.14705 0.14444 -0.14441 -0.14306 RFO step: Lambda0=8.127171464D-05 Lambda=-7.28039780D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.04322617 RMS(Int)= 0.00656759 Iteration 2 RMS(Cart)= 0.00287148 RMS(Int)= 0.00135729 Iteration 3 RMS(Cart)= 0.00009167 RMS(Int)= 0.00135644 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00135644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66500 0.00358 0.00000 0.00706 0.00757 2.67257 R2 2.70682 0.00281 0.00000 0.00671 0.00624 2.71306 R3 2.08734 0.00029 0.00000 -0.00168 -0.00168 2.08566 R4 2.55440 0.01478 0.00000 0.01646 0.01745 2.57185 R5 2.08515 -0.00010 0.00000 -0.00007 -0.00007 2.08508 R6 2.78633 0.00324 0.00000 0.00500 0.00330 2.78962 R7 2.07990 0.00189 0.00000 0.00423 0.00423 2.08413 R8 7.65858 -0.00085 0.00000 -0.15868 -0.15800 7.50057 R9 2.86007 0.00320 0.00000 -0.01608 -0.01777 2.84230 R10 2.12842 0.00076 0.00000 0.00126 0.00126 2.12967 R11 2.12832 -0.00029 0.00000 -0.00179 -0.00179 2.12653 R12 2.86864 0.00400 0.00000 0.02352 0.02356 2.89221 R13 2.11861 0.00086 0.00000 0.00003 0.00003 2.11865 R14 2.12140 0.00076 0.00000 0.00059 0.00059 2.12199 R15 2.13032 0.00033 0.00000 -0.00110 -0.00110 2.12922 R16 3.10331 -0.00997 0.00000 -0.06703 -0.06779 3.03552 R17 2.76293 -0.01202 0.00000 -0.01926 -0.01514 2.74780 R18 2.04132 0.00093 0.00000 0.00625 0.00625 2.04757 R19 2.71757 -0.00718 0.00000 0.01047 0.01201 2.72958 R20 2.89556 -0.00348 0.00000 0.01407 0.01384 2.90940 R21 2.12789 -0.00330 0.00000 -0.00627 -0.00627 2.12162 R22 2.58556 0.00594 0.00000 -0.00086 -0.00343 2.58213 R23 2.31332 0.00319 0.00000 -0.00034 -0.00034 2.31298 R24 2.73841 -0.00510 0.00000 -0.04106 -0.04263 2.69578 R25 2.31032 0.00202 0.00000 0.00463 0.00463 2.31495 A1 2.14409 -0.00353 0.00000 -0.03202 -0.03343 2.11067 A2 2.07112 0.00173 0.00000 0.01306 0.01368 2.08480 A3 2.06319 0.00178 0.00000 0.01747 0.01815 2.08134 A4 2.09883 0.00117 0.00000 0.01404 0.01414 2.11297 A5 2.06919 -0.00089 0.00000 -0.00586 -0.00595 2.06324 A6 2.11431 -0.00030 0.00000 -0.00889 -0.00904 2.10527 A7 2.13032 -0.00122 0.00000 -0.00042 -0.00035 2.12997 A8 2.11330 0.00100 0.00000 0.00633 0.00603 2.11932 A9 1.03025 -0.00054 0.00000 0.00538 0.00557 1.03582 A10 2.03905 0.00020 0.00000 -0.00453 -0.00521 2.03384 A11 1.41240 -0.00267 0.00000 0.02178 0.02233 1.43473 A12 2.31808 0.00267 0.00000 0.00313 0.00281 2.32089 A13 1.97829 -0.00040 0.00000 0.01372 0.01300 1.99129 A14 1.89224 -0.00082 0.00000 -0.01556 -0.01543 1.87681 A15 1.90533 0.00083 0.00000 0.00268 0.00296 1.90829 A16 1.91955 0.00031 0.00000 0.00344 0.00358 1.92313 A17 1.90405 0.00031 0.00000 -0.00459 -0.00430 1.89975 A18 1.86067 -0.00022 0.00000 -0.00050 -0.00061 1.86006 A19 1.97909 0.00109 0.00000 -0.00615 -0.00578 1.97331 A20 1.90375 -0.00003 0.00000 0.00886 0.00837 1.91212 A21 1.90711 -0.00026 0.00000 0.00297 0.00326 1.91037 A22 1.91474 -0.00019 0.00000 -0.00001 0.00000 1.91474 A23 1.87981 -0.00047 0.00000 0.00571 0.00551 1.88532 A24 1.87655 -0.00020 0.00000 -0.01193 -0.01187 1.86468 A25 1.94721 0.00406 0.00000 0.02454 0.02480 1.97201 A26 1.96196 -0.00111 0.00000 0.01869 0.01906 1.98102 A27 1.91117 0.00017 0.00000 -0.01105 -0.01045 1.90071 A28 1.91432 -0.00084 0.00000 -0.02001 -0.02086 1.89346 A29 1.93944 -0.00340 0.00000 -0.03141 -0.03239 1.90705 A30 1.78375 0.00067 0.00000 0.01716 0.01727 1.80103 A31 1.14189 -0.00097 0.00000 -0.01336 -0.01542 1.12647 A32 0.99167 0.00470 0.00000 0.12836 0.13117 1.12283 A33 2.96495 0.00136 0.00000 -0.04500 -0.04773 2.91722 A34 2.13264 0.00376 0.00000 0.11394 0.11456 2.24720 A35 1.91386 0.00164 0.00000 -0.03686 -0.04148 1.87238 A36 2.22917 -0.00529 0.00000 -0.07565 -0.07126 2.15791 A37 2.03177 0.00202 0.00000 0.01869 0.01972 2.05149 A38 1.95104 -0.00522 0.00000 -0.07336 -0.07399 1.87705 A39 1.80147 -0.00030 0.00000 0.01296 0.01135 1.81282 A40 1.78523 0.00307 0.00000 0.02733 0.02848 1.81371 A41 1.97302 0.00014 0.00000 0.01105 0.01122 1.98424 A42 1.92505 0.00000 0.00000 -0.00088 -0.00267 1.92238 A43 1.93937 -0.00443 0.00000 -0.02031 -0.01992 1.91946 A44 2.28192 0.00152 0.00000 0.00366 0.00345 2.28538 A45 2.06189 0.00291 0.00000 0.01664 0.01641 2.07830 A46 1.88361 -0.00165 0.00000 0.00037 -0.00058 1.88303 A47 1.89660 0.00137 0.00000 0.03261 0.03598 1.93258 A48 2.41940 -0.00276 0.00000 -0.02951 -0.03121 2.38819 A49 1.96710 0.00139 0.00000 -0.00306 -0.00474 1.96236 D1 0.02681 0.00008 0.00000 -0.02535 -0.02492 0.00189 D2 3.12438 -0.00059 0.00000 -0.04386 -0.04327 3.08110 D3 -3.00794 0.00009 0.00000 -0.00989 -0.00975 -3.01768 D4 0.08964 -0.00059 0.00000 -0.02841 -0.02810 0.06153 D5 0.43921 -0.00120 0.00000 0.03180 0.03135 0.47056 D6 2.59809 -0.00006 0.00000 0.03811 0.03778 2.63587 D7 -1.71519 0.00024 0.00000 0.06284 0.06328 -1.65192 D8 -2.80877 -0.00121 0.00000 0.01616 0.01595 -2.79282 D9 -0.64989 -0.00006 0.00000 0.02248 0.02239 -0.62750 D10 1.32001 0.00023 0.00000 0.04721 0.04789 1.36789 D11 -0.12510 0.00113 0.00000 -0.01786 -0.01750 -0.14260 D12 2.98070 0.00018 0.00000 0.02948 0.02997 3.01066 D13 0.81099 -0.00257 0.00000 0.02597 0.02659 0.83758 D14 3.06167 0.00184 0.00000 0.00104 0.00120 3.06287 D15 -0.11572 0.00088 0.00000 0.04838 0.04867 -0.06705 D16 -2.28543 -0.00186 0.00000 0.04487 0.04529 -2.24013 D17 -0.26059 -0.00052 0.00000 0.04505 0.04528 -0.21531 D18 1.87594 -0.00099 0.00000 0.04738 0.04727 1.92321 D19 -2.38674 -0.00125 0.00000 0.03972 0.03973 -2.34701 D20 2.91536 0.00038 0.00000 -0.00059 -0.00020 2.91515 D21 -1.23129 -0.00009 0.00000 0.00173 0.00178 -1.22951 D22 0.78921 -0.00035 0.00000 -0.00592 -0.00575 0.78345 D23 -1.03486 0.00204 0.00000 0.01373 0.01400 -1.02086 D24 1.10168 0.00157 0.00000 0.01606 0.01598 1.11766 D25 3.12218 0.00131 0.00000 0.00840 0.00844 3.13062 D26 -1.96968 0.00051 0.00000 0.01066 0.01182 -1.95786 D27 1.21706 -0.00044 0.00000 0.03315 0.03012 1.24718 D28 -0.87351 0.00041 0.00000 -0.16818 -0.16649 -1.04000 D29 0.40890 0.00197 0.00000 -0.01712 -0.01560 0.39330 D30 -2.68755 0.00102 0.00000 0.00536 0.00270 -2.68485 D31 1.50507 0.00187 0.00000 -0.19596 -0.19392 1.31116 D32 2.47475 0.00052 0.00000 -0.00141 -0.00012 2.47463 D33 -0.62170 -0.00044 0.00000 0.02107 0.01818 -0.60352 D34 -2.71226 0.00041 0.00000 -0.18025 -0.17843 -2.89070 D35 0.71932 -0.00127 0.00000 -0.04724 -0.04733 0.67199 D36 2.85862 -0.00080 0.00000 -0.04497 -0.04519 2.81343 D37 -1.37768 -0.00120 0.00000 -0.05256 -0.05283 -1.43051 D38 -1.40198 -0.00015 0.00000 -0.03916 -0.03902 -1.44100 D39 0.73731 0.00032 0.00000 -0.03689 -0.03688 0.70043 D40 2.78420 -0.00008 0.00000 -0.04448 -0.04452 2.73968 D41 2.84619 -0.00025 0.00000 -0.03786 -0.03782 2.80838 D42 -1.29770 0.00023 0.00000 -0.03559 -0.03568 -1.33337 D43 0.74919 -0.00018 0.00000 -0.04317 -0.04331 0.70588 D44 -0.79771 0.00010 0.00000 0.00075 0.00019 -0.79752 D45 -2.98331 -0.00075 0.00000 -0.02627 -0.02680 -3.01011 D46 1.34057 0.00077 0.00000 -0.01852 -0.01919 1.32137 D47 -2.93091 -0.00047 0.00000 -0.00642 -0.00659 -2.93750 D48 1.16668 -0.00133 0.00000 -0.03344 -0.03358 1.13310 D49 -0.79263 0.00020 0.00000 -0.02568 -0.02597 -0.81860 D50 1.31473 0.00013 0.00000 0.00458 0.00446 1.31919 D51 -0.87086 -0.00073 0.00000 -0.02244 -0.02253 -0.89340 D52 -2.83018 0.00080 0.00000 -0.01469 -0.01492 -2.84510 D53 -0.16766 0.00037 0.00000 -0.01849 -0.01973 -0.18739 D54 -2.21014 -0.00113 0.00000 -0.01180 -0.01415 -2.22429 D55 2.00432 0.00158 0.00000 0.01723 0.01691 2.02123 D56 -2.32665 -0.00259 0.00000 -0.02049 -0.02228 -2.34893 D57 1.91406 -0.00408 0.00000 -0.01380 -0.01671 1.89735 D58 -0.15467 -0.00138 0.00000 0.01524 0.01436 -0.14031 D59 1.91568 -0.00049 0.00000 0.00715 0.00668 1.92235 D60 -0.12680 -0.00198 0.00000 0.01384 0.01225 -0.11455 D61 -2.19553 0.00073 0.00000 0.04287 0.04331 -2.15221 D62 0.77106 0.00357 0.00000 0.04735 0.04955 0.82061 D63 2.90315 0.00040 0.00000 -0.01418 -0.01162 2.89153 D64 -1.31034 0.00232 0.00000 0.00655 0.00866 -1.30168 D65 0.81571 0.00288 0.00000 0.07654 0.07825 0.89396 D66 2.94780 -0.00029 0.00000 0.01501 0.01708 2.96488 D67 -1.26570 0.00162 0.00000 0.03575 0.03736 -1.22833 D68 -2.20378 0.00238 0.00000 0.07210 0.06895 -2.13483 D69 -0.07169 -0.00079 0.00000 0.01057 0.00779 -0.06391 D70 1.99800 0.00113 0.00000 0.03131 0.02806 2.02606 D71 -1.01360 0.00066 0.00000 0.19247 0.19261 -0.82100 D72 2.11214 0.00071 0.00000 0.19690 0.19573 2.30787 D73 0.01961 0.00081 0.00000 0.00600 0.00908 0.02869 D74 -3.13783 0.00085 0.00000 0.01043 0.01220 -3.12563 D75 -2.99130 -0.00057 0.00000 -0.01587 -0.01597 -3.00726 D76 0.13445 -0.00052 0.00000 -0.01144 -0.01285 0.12160 D77 2.29182 0.00155 0.00000 -0.02530 -0.02215 2.26966 D78 -0.85114 0.00159 0.00000 -0.03297 -0.03186 -0.88301 D79 0.10559 0.00000 0.00000 -0.02518 -0.02298 0.08261 D80 -3.03737 0.00004 0.00000 -0.03285 -0.03269 -3.07006 D81 -1.99773 -0.00188 0.00000 -0.05289 -0.05116 -2.04889 D82 1.14249 -0.00184 0.00000 -0.06055 -0.06087 1.08162 D83 -0.09749 0.00068 0.00000 0.03158 0.03087 -0.06662 D84 3.04528 0.00064 0.00000 0.03817 0.03927 3.08455 D85 0.04945 -0.00072 0.00000 -0.02231 -0.02429 0.02516 D86 -3.08079 -0.00071 0.00000 -0.02512 -0.02623 -3.10702 Item Value Threshold Converged? Maximum Force 0.014781 0.000450 NO RMS Force 0.002550 0.000300 NO Maximum Displacement 0.194521 0.001800 NO RMS Displacement 0.044020 0.001200 NO Predicted change in Energy=-4.302219D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.561607 -0.127652 -1.114331 2 6 0 2.464321 -1.139622 -0.712877 3 6 0 2.830751 -1.277080 0.590605 4 6 0 2.455823 -0.285770 1.618183 5 6 0 1.907554 0.999082 1.060675 6 6 0 1.005917 0.787471 -0.157795 7 1 0 3.435318 -2.134510 0.930665 8 1 0 2.818926 -1.854590 -1.474796 9 1 0 1.191112 -0.112164 -2.153857 10 1 0 1.697484 -0.770253 2.296616 11 1 0 3.353412 -0.051856 2.255320 12 1 0 1.340890 1.543555 1.860295 13 1 0 2.757023 1.665755 0.752656 14 1 0 0.752802 1.794933 -0.594235 15 6 0 -0.991213 -0.887099 -0.406652 16 6 0 -0.419925 0.229893 0.328386 17 6 0 -1.448373 1.360389 0.142349 18 8 0 -2.540750 0.891495 -0.531379 19 1 0 -0.533252 -1.834643 -0.664448 20 1 0 -0.268700 0.020718 1.421024 21 6 0 -2.283158 -0.463780 -0.894562 22 8 0 -3.199667 -0.956926 -1.540691 23 8 0 -1.426638 2.531128 0.498741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414263 0.000000 3 C 2.416344 1.360967 0.000000 4 C 2.879454 2.482534 1.476206 0.000000 5 C 2.473835 2.833642 2.500834 1.504080 0.000000 6 C 1.435690 2.479666 2.855257 2.531436 1.530489 7 H 3.423490 2.152642 1.102873 2.202256 3.488605 8 H 2.166356 1.103379 2.144654 3.487056 3.924621 9 H 1.103685 2.180173 3.402575 3.982200 3.475827 10 H 3.473609 3.127541 2.109891 1.126975 2.168461 11 H 3.817180 3.283886 2.132047 1.125311 2.149919 12 H 3.419072 3.883652 3.433334 2.155951 1.121139 13 H 2.851486 3.178616 2.948216 2.155993 1.122910 14 H 2.149651 3.399262 3.893454 3.482011 2.169230 15 C 2.755805 3.478255 3.969133 4.042724 3.756804 16 C 2.477043 3.358373 3.592579 3.193652 2.558331 17 C 3.585177 4.721296 5.046591 4.486722 3.498015 18 O 4.267064 5.404545 5.900389 5.565278 4.725846 19 H 2.739462 3.077473 3.633532 4.067430 4.118687 20 H 3.130505 3.656408 3.461282 2.748787 2.413116 21 C 3.865682 4.798783 5.386951 5.366890 4.850256 22 O 4.851723 5.727077 6.403973 6.512565 6.056136 23 O 4.312856 5.484704 5.712815 4.925604 3.712112 6 7 8 9 10 6 C 0.000000 7 H 3.952810 0.000000 8 H 3.464388 2.498907 0.000000 9 H 2.197249 4.317478 2.479304 0.000000 10 H 2.988126 2.597515 4.081294 4.527273 0.000000 11 H 3.469629 2.469589 4.177235 4.911213 1.805518 12 H 2.180953 4.333475 4.985460 4.344797 2.381437 13 H 2.160249 3.864425 4.166318 3.749785 3.072550 14 H 1.126733 4.996173 4.285239 2.502310 3.978646 15 C 2.618138 4.789429 4.073590 2.900999 3.814499 16 C 1.606328 4.562460 4.252845 2.978921 3.059026 17 C 2.538082 6.056913 5.582212 3.795768 4.367713 18 O 3.567806 6.856214 6.095666 4.191249 5.359253 19 H 3.082406 4.287640 3.448791 2.856345 3.857073 20 H 2.169153 4.313376 4.629901 3.863739 2.293071 21 C 3.595340 6.230871 5.319989 3.712143 5.111072 22 O 4.758389 7.177558 6.085525 4.513152 6.224296 23 O 3.064099 6.752285 6.415153 4.569013 4.887905 11 12 13 14 15 11 H 0.000000 12 H 2.598389 0.000000 13 H 2.358784 1.802007 0.000000 14 H 4.277121 2.536486 2.418203 0.000000 15 C 5.163284 4.060275 4.680848 3.204696 0.000000 16 C 4.246237 2.678231 3.512079 2.162376 1.454071 17 C 5.432883 3.280987 4.260408 2.361473 2.358304 18 O 6.587621 4.605694 5.505872 3.415793 2.362206 19 H 5.177793 4.615080 5.008681 3.851323 1.083526 20 H 3.717662 2.258932 3.508256 2.872729 2.164846 21 C 6.470113 4.975174 5.714164 3.795923 1.444429 22 O 7.627037 6.199659 6.900729 4.908210 2.483584 23 O 5.710189 3.238571 4.279762 2.546868 3.562809 16 17 18 19 20 16 C 0.000000 17 C 1.539590 0.000000 18 O 2.382187 1.366404 0.000000 19 H 2.293659 3.420029 3.388154 0.000000 20 H 1.122711 2.195758 3.119670 2.803845 0.000000 21 C 2.334185 2.258239 1.426544 2.234812 3.107204 22 O 3.553724 3.357023 2.206704 2.940741 4.279966 23 O 2.517573 1.223976 2.234008 4.605552 2.914376 21 22 23 21 C 0.000000 22 O 1.225016 0.000000 23 O 3.412388 4.412418 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265337 0.750999 -1.187240 2 6 0 -2.377756 1.417988 -0.623511 3 6 0 -3.063362 0.880037 0.421852 4 6 0 -2.804248 -0.490160 0.906210 5 6 0 -1.953847 -1.317586 -0.018150 6 6 0 -0.827014 -0.516272 -0.674307 7 1 0 -3.852123 1.446437 0.944704 8 1 0 -2.640394 2.416014 -1.013910 9 1 0 -0.657433 1.262036 -1.953669 10 1 0 -2.311881 -0.405728 1.916417 11 1 0 -3.783964 -1.019038 1.069826 12 1 0 -1.522120 -2.185438 0.545231 13 1 0 -2.595807 -1.746166 -0.833706 14 1 0 -0.329957 -1.166767 -1.448464 15 6 0 0.900593 1.072292 0.486075 16 6 0 0.341094 -0.267052 0.399798 17 6 0 1.539824 -1.143693 -0.006263 18 8 0 2.680394 -0.391717 -0.032580 19 1 0 0.383022 2.017744 0.596834 20 1 0 -0.097949 -0.635532 1.365170 21 6 0 2.320004 0.960818 0.242725 22 8 0 3.281641 1.718579 0.201280 23 8 0 1.606578 -2.335336 -0.277645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5206052 0.5659604 0.4591145 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.7722211650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000907 0.001203 0.004748 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.224399297426E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005532279 -0.001547480 0.002318019 2 6 -0.002116620 -0.000135079 -0.003605079 3 6 0.003805362 0.002378866 -0.000638351 4 6 0.002253509 -0.007391930 0.005710792 5 6 -0.004843736 0.005682384 -0.007500071 6 6 0.005682038 0.000815147 0.003971430 7 1 0.000123206 0.000072998 -0.000698617 8 1 -0.000358671 -0.000140587 0.000112869 9 1 0.000084194 0.000114850 0.000641628 10 1 -0.000278249 -0.000471072 0.001198303 11 1 0.000622866 -0.000817692 0.000666635 12 1 -0.001160329 0.000732819 -0.000108818 13 1 0.000169631 0.000369534 -0.000743450 14 1 0.002262154 0.000426749 -0.003177549 15 6 -0.010727628 0.022100960 0.001751790 16 6 -0.002500896 -0.007251278 -0.002895968 17 6 0.007365266 -0.003046972 0.010430097 18 8 -0.006381001 0.005085074 -0.002652463 19 1 -0.000887515 0.001958677 0.003907713 20 1 0.001183877 -0.000953778 -0.000736467 21 6 0.002407061 -0.015273941 -0.006313229 22 8 -0.001859637 -0.003809977 -0.001606260 23 8 -0.000377162 0.001101728 -0.000032954 ------------------------------------------------------------------- Cartesian Forces: Max 0.022100960 RMS 0.004808172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008319725 RMS 0.002108830 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 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 --- -0.02041 -0.00210 0.00119 0.00384 0.00668 Eigenvalues --- 0.00840 0.01334 0.01404 0.01894 0.01945 Eigenvalues --- 0.02363 0.02624 0.02805 0.03019 0.03074 Eigenvalues --- 0.03234 0.03474 0.03633 0.03729 0.03991 Eigenvalues --- 0.04257 0.04667 0.04858 0.05583 0.05924 Eigenvalues --- 0.06208 0.06420 0.06728 0.07483 0.08270 Eigenvalues --- 0.09260 0.09619 0.09927 0.10054 0.11673 Eigenvalues --- 0.11931 0.13962 0.14507 0.18037 0.21338 Eigenvalues --- 0.23980 0.25518 0.27444 0.30355 0.33445 Eigenvalues --- 0.34611 0.37774 0.38099 0.39456 0.39599 Eigenvalues --- 0.39670 0.39934 0.40132 0.40572 0.40745 Eigenvalues --- 0.42884 0.43754 0.44829 0.49766 0.56003 Eigenvalues --- 0.59728 0.92606 0.94086 Eigenvectors required to have negative eigenvalues: R8 D31 D28 D34 D57 1 -0.39450 0.26805 0.25528 0.23884 0.15473 D56 D54 D53 D58 D55 1 0.15437 0.15363 0.15328 0.14838 0.14729 RFO step: Lambda0=1.774699717D-03 Lambda=-5.73665565D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.06676822 RMS(Int)= 0.00524953 Iteration 2 RMS(Cart)= 0.00627774 RMS(Int)= 0.00069680 Iteration 3 RMS(Cart)= 0.00010150 RMS(Int)= 0.00069152 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00069152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67257 -0.00339 0.00000 -0.00807 -0.00757 2.66500 R2 2.71306 -0.00031 0.00000 -0.00413 -0.00414 2.70892 R3 2.08566 -0.00063 0.00000 -0.00064 -0.00064 2.08502 R4 2.57185 0.00191 0.00000 -0.00591 -0.00540 2.56646 R5 2.08508 -0.00010 0.00000 -0.00133 -0.00133 2.08376 R6 2.78962 -0.00109 0.00000 0.01111 0.01167 2.80130 R7 2.08413 -0.00020 0.00000 0.00234 0.00234 2.08647 R8 7.50057 0.00529 0.00000 -0.22831 -0.22920 7.27137 R9 2.84230 0.00630 0.00000 0.01249 0.01293 2.85523 R10 2.12967 0.00111 0.00000 0.00089 0.00089 2.13056 R11 2.12653 0.00070 0.00000 -0.00124 -0.00124 2.12529 R12 2.89221 -0.00481 0.00000 -0.01207 -0.01196 2.88025 R13 2.11865 0.00086 0.00000 0.00030 0.00030 2.11895 R14 2.12199 0.00055 0.00000 0.00072 0.00072 2.12271 R15 2.12922 0.00110 0.00000 0.00094 0.00094 2.13016 R16 3.03552 0.00716 0.00000 -0.00635 -0.00597 3.02955 R17 2.74780 -0.00311 0.00000 -0.01392 -0.01437 2.73343 R18 2.04757 -0.00302 0.00000 -0.00168 -0.00168 2.04588 R19 2.72958 -0.00314 0.00000 -0.00982 -0.01031 2.71926 R20 2.90940 -0.00249 0.00000 -0.01779 -0.01737 2.89203 R21 2.12162 -0.00038 0.00000 0.00499 0.00499 2.12661 R22 2.58213 0.00832 0.00000 0.02123 0.02171 2.60384 R23 2.31298 0.00104 0.00000 0.00037 0.00037 2.31335 R24 2.69578 0.00587 0.00000 0.01800 0.01788 2.71366 R25 2.31495 0.00377 0.00000 0.00016 0.00016 2.31510 A1 2.11067 0.00015 0.00000 0.01741 0.01694 2.12761 A2 2.08480 0.00008 0.00000 -0.00714 -0.00705 2.07775 A3 2.08134 -0.00026 0.00000 -0.01225 -0.01204 2.06930 A4 2.11297 -0.00065 0.00000 -0.03509 -0.03491 2.07806 A5 2.06324 0.00031 0.00000 0.01745 0.01730 2.08054 A6 2.10527 0.00036 0.00000 0.01690 0.01674 2.12201 A7 2.12997 0.00240 0.00000 0.02718 0.02634 2.15631 A8 2.11932 -0.00125 0.00000 -0.00533 -0.00535 2.11397 A9 1.03582 0.00150 0.00000 0.02758 0.02703 1.06285 A10 2.03384 -0.00116 0.00000 -0.02227 -0.02218 2.01165 A11 1.43473 0.00023 0.00000 0.01638 0.01589 1.45062 A12 2.32089 -0.00032 0.00000 0.00496 0.00531 2.32620 A13 1.99129 -0.00397 0.00000 -0.01199 -0.01196 1.97933 A14 1.87681 0.00117 0.00000 -0.00128 -0.00126 1.87555 A15 1.90829 0.00084 0.00000 0.00537 0.00538 1.91367 A16 1.92313 0.00123 0.00000 0.00906 0.00910 1.93223 A17 1.89975 0.00183 0.00000 0.00368 0.00362 1.90336 A18 1.86006 -0.00095 0.00000 -0.00447 -0.00448 1.85558 A19 1.97331 0.00103 0.00000 -0.01961 -0.01951 1.95380 A20 1.91212 -0.00002 0.00000 0.01465 0.01493 1.92705 A21 1.91037 0.00036 0.00000 -0.00458 -0.00494 1.90543 A22 1.91474 -0.00080 0.00000 0.00540 0.00542 1.92016 A23 1.88532 -0.00089 0.00000 0.00427 0.00410 1.88943 A24 1.86468 0.00028 0.00000 0.00071 0.00072 1.86540 A25 1.97201 0.00085 0.00000 -0.00521 -0.00610 1.96591 A26 1.98102 -0.00068 0.00000 -0.01202 -0.01152 1.96950 A27 1.90071 0.00048 0.00000 -0.01212 -0.01218 1.88853 A28 1.89346 -0.00125 0.00000 0.00671 0.00662 1.90008 A29 1.90705 -0.00140 0.00000 0.00080 0.00131 1.90836 A30 1.80103 0.00205 0.00000 0.02467 0.02450 1.82552 A31 1.12647 -0.00226 0.00000 0.01837 0.01900 1.14546 A32 1.12283 -0.00191 0.00000 -0.05846 -0.06017 1.06266 A33 2.91722 0.00643 0.00000 0.10552 0.10462 3.02183 A34 2.24720 -0.00411 0.00000 -0.03919 -0.04041 2.20679 A35 1.87238 0.00669 0.00000 0.04251 0.04420 1.91658 A36 2.15791 -0.00222 0.00000 0.00406 0.00117 2.15908 A37 2.05149 0.00146 0.00000 0.03042 0.03035 2.08184 A38 1.87705 0.00282 0.00000 0.05087 0.05088 1.92794 A39 1.81282 -0.00223 0.00000 -0.02386 -0.02349 1.78933 A40 1.81371 -0.00207 0.00000 -0.02088 -0.02278 1.79093 A41 1.98424 0.00129 0.00000 -0.00639 -0.00697 1.97727 A42 1.92238 -0.00121 0.00000 -0.02927 -0.02844 1.89394 A43 1.91946 0.00139 0.00000 0.01235 0.01192 1.93138 A44 2.28538 -0.00010 0.00000 0.01328 0.01350 2.29887 A45 2.07830 -0.00129 0.00000 -0.02562 -0.02540 2.05290 A46 1.88303 -0.00261 0.00000 0.00204 0.00072 1.88375 A47 1.93258 -0.00339 0.00000 -0.03305 -0.03515 1.89743 A48 2.38819 -0.00113 0.00000 -0.00183 -0.00134 2.38685 A49 1.96236 0.00452 0.00000 0.03536 0.03587 1.99823 D1 0.00189 -0.00027 0.00000 -0.05839 -0.05806 -0.05617 D2 3.08110 -0.00004 0.00000 -0.07140 -0.07147 3.00963 D3 -3.01768 0.00003 0.00000 -0.03866 -0.03805 -3.05574 D4 0.06153 0.00026 0.00000 -0.05166 -0.05147 0.01006 D5 0.47056 0.00059 0.00000 0.06866 0.06934 0.53990 D6 2.63587 -0.00096 0.00000 0.06384 0.06423 2.70010 D7 -1.65192 0.00147 0.00000 0.07969 0.08012 -1.57180 D8 -2.79282 0.00031 0.00000 0.04931 0.04975 -2.74306 D9 -0.62750 -0.00124 0.00000 0.04449 0.04465 -0.58286 D10 1.36789 0.00119 0.00000 0.06034 0.06054 1.42843 D11 -0.14260 0.00079 0.00000 0.02903 0.02866 -0.11394 D12 3.01066 0.00066 0.00000 0.07356 0.07328 3.08394 D13 0.83758 0.00017 0.00000 0.05676 0.05624 0.89383 D14 3.06287 0.00056 0.00000 0.04239 0.04244 3.10531 D15 -0.06705 0.00043 0.00000 0.08692 0.08706 0.02001 D16 -2.24013 -0.00006 0.00000 0.07011 0.07003 -2.17010 D17 -0.21531 0.00023 0.00000 -0.00965 -0.00990 -0.22521 D18 1.92321 0.00004 0.00000 -0.00691 -0.00707 1.91614 D19 -2.34701 -0.00001 0.00000 -0.01010 -0.01027 -2.35728 D20 2.91515 0.00035 0.00000 -0.05204 -0.05205 2.86310 D21 -1.22951 0.00017 0.00000 -0.04930 -0.04922 -1.27873 D22 0.78345 0.00011 0.00000 -0.05249 -0.05242 0.73103 D23 -1.02086 -0.00024 0.00000 -0.04369 -0.04376 -1.06462 D24 1.11766 -0.00042 0.00000 -0.04095 -0.04092 1.07674 D25 3.13062 -0.00047 0.00000 -0.04414 -0.04412 3.08650 D26 -1.95786 -0.00033 0.00000 0.03398 0.03362 -1.92424 D27 1.24718 -0.00113 0.00000 0.02199 0.02217 1.26935 D28 -1.04000 0.00100 0.00000 -0.02052 -0.02097 -1.06097 D29 0.39330 0.00164 0.00000 0.03465 0.03470 0.42799 D30 -2.68485 0.00084 0.00000 0.02266 0.02324 -2.66160 D31 1.31116 0.00297 0.00000 -0.01985 -0.01989 1.29126 D32 2.47463 0.00011 0.00000 0.02120 0.02104 2.49567 D33 -0.60352 -0.00068 0.00000 0.00921 0.00959 -0.59393 D34 -2.89070 0.00144 0.00000 -0.03331 -0.03355 -2.92425 D35 0.67199 -0.00016 0.00000 0.01487 0.01483 0.68682 D36 2.81343 -0.00049 0.00000 0.01895 0.01902 2.83245 D37 -1.43051 0.00004 0.00000 0.02560 0.02563 -1.40488 D38 -1.44100 0.00017 0.00000 0.01818 0.01812 -1.42288 D39 0.70043 -0.00016 0.00000 0.02226 0.02231 0.72274 D40 2.73968 0.00037 0.00000 0.02891 0.02892 2.76861 D41 2.80838 -0.00045 0.00000 0.01631 0.01623 2.82461 D42 -1.33337 -0.00078 0.00000 0.02039 0.02042 -1.31296 D43 0.70588 -0.00025 0.00000 0.02704 0.02703 0.73291 D44 -0.79752 -0.00094 0.00000 -0.04336 -0.04287 -0.84039 D45 -3.01011 0.00030 0.00000 -0.02900 -0.02847 -3.03857 D46 1.32137 -0.00076 0.00000 -0.06172 -0.06143 1.25994 D47 -2.93750 -0.00105 0.00000 -0.05256 -0.05241 -2.98991 D48 1.13310 0.00020 0.00000 -0.03821 -0.03801 1.09509 D49 -0.81860 -0.00086 0.00000 -0.07093 -0.07098 -0.88958 D50 1.31919 -0.00045 0.00000 -0.05869 -0.05854 1.26065 D51 -0.89340 0.00079 0.00000 -0.04434 -0.04414 -0.93753 D52 -2.84510 -0.00027 0.00000 -0.07706 -0.07711 -2.92220 D53 -0.18739 -0.00268 0.00000 0.03271 0.03307 -0.15432 D54 -2.22429 -0.00301 0.00000 0.00301 0.00259 -2.22171 D55 2.02123 -0.00181 0.00000 0.02550 0.02489 2.04612 D56 -2.34893 -0.00314 0.00000 0.04654 0.04758 -2.30135 D57 1.89735 -0.00347 0.00000 0.01684 0.01709 1.91445 D58 -0.14031 -0.00227 0.00000 0.03933 0.03940 -0.10091 D59 1.92235 -0.00214 0.00000 0.02628 0.02692 1.94928 D60 -0.11455 -0.00247 0.00000 -0.00342 -0.00356 -0.11811 D61 -2.15221 -0.00127 0.00000 0.01907 0.01874 -2.13347 D62 0.82061 0.00098 0.00000 0.00650 0.00419 0.82480 D63 2.89153 0.00386 0.00000 0.07275 0.06997 2.96150 D64 -1.30168 0.00175 0.00000 0.02020 0.01821 -1.28348 D65 0.89396 -0.00025 0.00000 -0.01174 -0.01269 0.88126 D66 2.96488 0.00263 0.00000 0.05451 0.05309 3.01797 D67 -1.22833 0.00052 0.00000 0.00196 0.00133 -1.22701 D68 -2.13483 -0.00375 0.00000 -0.08594 -0.08531 -2.22014 D69 -0.06391 -0.00086 0.00000 -0.01969 -0.01953 -0.08343 D70 2.02606 -0.00298 0.00000 -0.07224 -0.07129 1.95477 D71 -0.82100 -0.00092 0.00000 0.08929 0.08904 -0.73195 D72 2.30787 -0.00060 0.00000 0.14450 0.14519 2.45306 D73 0.02869 0.00138 0.00000 0.06686 0.06622 0.09491 D74 -3.12563 0.00171 0.00000 0.12206 0.12236 -3.00326 D75 -3.00726 -0.00170 0.00000 0.00103 -0.00055 -3.00782 D76 0.12160 -0.00137 0.00000 0.05624 0.05559 0.17719 D77 2.26966 0.00185 0.00000 0.01472 0.01345 2.28311 D78 -0.88301 0.00165 0.00000 0.01588 0.01588 -0.86713 D79 0.08261 -0.00019 0.00000 -0.03608 -0.03703 0.04558 D80 -3.07006 -0.00038 0.00000 -0.03491 -0.03460 -3.10467 D81 -2.04889 0.00013 0.00000 -0.00089 -0.00246 -2.05135 D82 1.08162 -0.00007 0.00000 0.00027 -0.00003 1.08159 D83 -0.06662 0.00092 0.00000 0.07530 0.07634 0.00972 D84 3.08455 0.00109 0.00000 0.07405 0.07405 -3.12458 D85 0.02516 -0.00148 0.00000 -0.09010 -0.08826 -0.06310 D86 -3.10702 -0.00169 0.00000 -0.13080 -0.13036 3.04581 Item Value Threshold Converged? Maximum Force 0.008320 0.000450 NO RMS Force 0.002109 0.000300 NO Maximum Displacement 0.334507 0.001800 NO RMS Displacement 0.070403 0.001200 NO Predicted change in Energy=-2.379736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612880 -0.060831 -1.123706 2 6 0 2.429832 -1.143878 -0.738444 3 6 0 2.746229 -1.297678 0.573312 4 6 0 2.396746 -0.309555 1.621612 5 6 0 1.935106 1.017381 1.065725 6 6 0 1.051116 0.843398 -0.163648 7 1 0 3.338093 -2.162897 0.919946 8 1 0 2.735447 -1.883728 -1.496810 9 1 0 1.288556 0.017970 -2.175361 10 1 0 1.596664 -0.770986 2.268206 11 1 0 3.284234 -0.138491 2.290907 12 1 0 1.389028 1.601879 1.851519 13 1 0 2.832031 1.625980 0.770920 14 1 0 0.826883 1.859099 -0.598064 15 6 0 -0.944072 -0.854557 -0.422296 16 6 0 -0.377627 0.272087 0.286284 17 6 0 -1.457358 1.344759 0.126047 18 8 0 -2.546079 0.841185 -0.551951 19 1 0 -0.448528 -1.792060 -0.640522 20 1 0 -0.227656 0.077252 1.384449 21 6 0 -2.277750 -0.535804 -0.858572 22 8 0 -3.215718 -1.133939 -1.371716 23 8 0 -1.506793 2.511886 0.492056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410258 0.000000 3 C 2.386240 1.358111 0.000000 4 C 2.865848 2.503409 1.482383 0.000000 5 C 2.461702 2.858465 2.501977 1.510921 0.000000 6 C 1.433499 2.486064 2.828554 2.515387 1.524160 7 H 3.401699 2.147928 1.104112 2.193934 3.479050 8 H 2.173089 1.102677 2.151506 3.509601 3.952666 9 H 1.103346 2.171896 3.378008 3.968925 3.452750 10 H 3.465494 3.142159 2.114609 1.127445 2.181458 11 H 3.802504 3.304206 2.140863 1.124657 2.158068 12 H 3.415652 3.915401 3.447207 2.173000 1.121299 13 H 2.814475 3.179946 2.931584 2.158575 1.123288 14 H 2.140145 3.406908 3.875726 3.477714 2.169064 15 C 2.767666 3.401012 3.847845 3.954194 3.742729 16 C 2.461915 3.307092 3.507852 3.133457 2.551809 17 C 3.600545 4.695839 4.985244 4.452817 3.535390 18 O 4.293888 5.360499 5.818030 5.520878 4.767488 19 H 2.734963 2.952065 3.453155 3.925641 4.060289 20 H 3.114078 3.613873 3.375258 2.663334 2.379699 21 C 3.928472 4.748211 5.279309 5.296547 4.885023 22 O 4.952619 5.680966 6.273337 6.413999 6.091001 23 O 4.354529 5.511421 5.710304 4.947125 3.795960 6 7 8 9 10 6 C 0.000000 7 H 3.929662 0.000000 8 H 3.471528 2.506357 0.000000 9 H 2.187395 4.305543 2.484025 0.000000 10 H 2.969473 2.605340 4.087832 4.523568 0.000000 11 H 3.460601 2.445538 4.206402 4.894360 1.802348 12 H 2.179536 4.340532 5.017331 4.328351 2.418105 13 H 2.158126 3.825427 4.179711 3.694399 3.084387 14 H 1.127230 4.978652 4.296407 2.467947 3.965528 15 C 2.632627 4.674431 3.968958 2.969708 3.701503 16 C 1.603167 4.487455 4.185474 2.983360 2.985605 17 C 2.574438 5.994186 5.535016 3.820588 4.288621 18 O 3.618094 6.768639 6.017676 4.244711 5.264475 19 H 3.069524 4.112309 3.298383 2.940986 3.699473 20 H 2.149149 4.236578 4.574612 3.869710 2.197425 21 C 3.669668 6.111321 5.230333 3.841762 4.984289 22 O 4.855427 7.018754 5.999517 4.718181 6.044815 23 O 3.123572 6.746081 6.424454 4.598772 4.854215 11 12 13 14 15 11 H 0.000000 12 H 2.610317 0.000000 13 H 2.372383 1.802923 0.000000 14 H 4.286618 2.526386 2.439074 0.000000 15 C 5.074721 4.080155 4.672877 3.245166 0.000000 16 C 4.194796 2.709129 3.517074 2.179799 1.446468 17 C 5.419349 3.338454 4.346700 2.450844 2.324034 18 O 6.560043 4.673371 5.593743 3.523514 2.336403 19 H 5.026041 4.594094 4.943403 3.867743 1.082634 20 H 3.633398 2.270751 3.483771 2.866598 2.155423 21 C 6.404119 5.035826 5.782596 3.929652 1.438971 22 O 7.526959 6.251211 6.984506 5.089149 2.477869 23 O 5.763185 3.325963 4.437115 2.657167 3.533502 16 17 18 19 20 16 C 0.000000 17 C 1.530398 0.000000 18 O 2.393469 1.377891 0.000000 19 H 2.263779 3.383045 3.367720 0.000000 20 H 1.125352 2.168482 3.115818 2.764710 0.000000 21 C 2.360900 2.275749 1.436007 2.229747 3.099978 22 O 3.575001 3.388078 2.240881 2.936853 4.241692 23 O 2.516756 1.224170 2.227400 4.574561 2.891367 21 22 23 21 C 0.000000 22 O 1.225099 0.000000 23 O 3.421548 4.436904 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323347 0.651629 -1.254658 2 6 0 -2.343469 1.418207 -0.654209 3 6 0 -2.968581 0.934878 0.450369 4 6 0 -2.739237 -0.425823 0.991992 5 6 0 -1.990348 -1.331504 0.042367 6 6 0 -0.880301 -0.591279 -0.694470 7 1 0 -3.733785 1.529698 0.979249 8 1 0 -2.563626 2.424088 -1.048711 9 1 0 -0.759962 1.079181 -2.101517 10 1 0 -2.176697 -0.313227 1.962561 11 1 0 -3.725178 -0.900625 1.251485 12 1 0 -1.565235 -2.210486 0.593710 13 1 0 -2.706999 -1.740207 -0.719966 14 1 0 -0.429566 -1.281747 -1.463065 15 6 0 0.876800 1.050932 0.376260 16 6 0 0.318804 -0.282546 0.323850 17 6 0 1.539601 -1.142735 -0.010587 18 8 0 2.677313 -0.368081 -0.074662 19 1 0 0.323823 1.975745 0.481307 20 1 0 -0.102504 -0.627588 1.308666 21 6 0 2.305108 0.988722 0.212850 22 8 0 3.247196 1.767857 0.292149 23 8 0 1.659184 -2.344491 -0.210775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4862250 0.5712396 0.4630022 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.7705201024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.013266 -0.003285 -0.000636 Ang= 1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.221144530162E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000400644 -0.002629288 -0.008689250 2 6 -0.003765243 0.002707772 -0.000055591 3 6 0.011446522 -0.000516715 0.009459818 4 6 0.001056044 -0.005640382 0.000413147 5 6 -0.000695290 0.002072408 -0.002308787 6 6 0.001250355 0.004166515 0.000239065 7 1 -0.001729923 -0.001351279 -0.000661389 8 1 0.000905374 0.001064917 0.000181095 9 1 -0.000009422 0.000230987 -0.000529523 10 1 0.000041546 0.000181694 0.000309749 11 1 0.000705696 -0.000716163 -0.000090575 12 1 -0.000662226 -0.000616212 0.000092778 13 1 -0.000141832 0.000484677 -0.000438733 14 1 -0.000103474 -0.000103189 -0.001280709 15 6 -0.002886471 0.003597966 0.000788294 16 6 -0.007982985 -0.002699210 0.002153222 17 6 -0.001106214 0.003544438 -0.000374290 18 8 -0.003539193 -0.001662178 -0.000172751 19 1 -0.000689778 -0.000187841 0.001427553 20 1 0.000848010 -0.002300712 -0.000066444 21 6 0.004631326 -0.003054690 0.000255012 22 8 0.000699560 0.002861943 -0.001061912 23 8 0.001326974 0.000564542 0.000410218 ------------------------------------------------------------------- Cartesian Forces: Max 0.011446522 RMS 0.002891714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005584806 RMS 0.001424617 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 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 --- -0.01950 -0.00137 0.00237 0.00494 0.00645 Eigenvalues --- 0.00853 0.01377 0.01460 0.01908 0.01927 Eigenvalues --- 0.02443 0.02617 0.02803 0.03026 0.03113 Eigenvalues --- 0.03275 0.03468 0.03652 0.03811 0.04017 Eigenvalues --- 0.04342 0.04677 0.04869 0.05592 0.05953 Eigenvalues --- 0.06207 0.06429 0.06735 0.07505 0.08277 Eigenvalues --- 0.09557 0.09632 0.09991 0.10038 0.11966 Eigenvalues --- 0.12715 0.13932 0.14492 0.18148 0.21434 Eigenvalues --- 0.24060 0.25780 0.27466 0.30299 0.33528 Eigenvalues --- 0.34436 0.37771 0.38127 0.39478 0.39598 Eigenvalues --- 0.39670 0.39927 0.40139 0.40575 0.40789 Eigenvalues --- 0.42942 0.43766 0.44857 0.49746 0.56133 Eigenvalues --- 0.60198 0.92614 0.94125 Eigenvectors required to have negative eigenvalues: R8 D31 D28 D34 D56 1 -0.35749 0.25727 0.24705 0.23761 0.15566 D57 D53 D54 D58 D55 1 0.15343 0.15094 0.14871 0.14708 0.14236 RFO step: Lambda0=6.689130640D-04 Lambda=-3.61857958D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05024567 RMS(Int)= 0.03051024 Iteration 2 RMS(Cart)= 0.01245988 RMS(Int)= 0.00192930 Iteration 3 RMS(Cart)= 0.00072323 RMS(Int)= 0.00189391 Iteration 4 RMS(Cart)= 0.00000391 RMS(Int)= 0.00189391 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00189391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66500 0.00112 0.00000 0.00442 0.00493 2.66994 R2 2.70892 0.00454 0.00000 0.00609 0.00710 2.71602 R3 2.08502 0.00052 0.00000 0.00093 0.00093 2.08595 R4 2.56646 0.00557 0.00000 0.00446 0.00397 2.57043 R5 2.08376 -0.00059 0.00000 0.00106 0.00106 2.08482 R6 2.80130 -0.00382 0.00000 -0.00555 -0.00261 2.79869 R7 2.08647 -0.00008 0.00000 -0.00244 -0.00244 2.08403 R8 7.27137 0.00558 0.00000 0.20842 0.20560 7.47697 R9 2.85523 0.00518 0.00000 0.00183 0.00445 2.85968 R10 2.13056 0.00007 0.00000 -0.00051 -0.00051 2.13005 R11 2.12529 0.00039 0.00000 0.00080 0.00080 2.12609 R12 2.88025 0.00121 0.00000 0.00445 0.00487 2.88512 R13 2.11895 0.00007 0.00000 0.00048 0.00048 2.11943 R14 2.12271 0.00026 0.00000 -0.00039 -0.00039 2.12232 R15 2.13016 0.00042 0.00000 0.00053 0.00053 2.13069 R16 3.02955 0.00467 0.00000 0.01030 0.01251 3.04206 R17 2.73343 -0.00400 0.00000 -0.00366 -0.01007 2.72336 R18 2.04588 -0.00044 0.00000 0.00138 0.00138 2.04727 R19 2.71926 -0.00201 0.00000 -0.00128 -0.00412 2.71514 R20 2.89203 0.00205 0.00000 0.00935 0.00989 2.90193 R21 2.12661 0.00045 0.00000 -0.00254 -0.00254 2.12406 R22 2.60384 0.00110 0.00000 -0.00320 0.00117 2.60501 R23 2.31335 0.00061 0.00000 -0.00049 -0.00049 2.31285 R24 2.71366 0.00046 0.00000 -0.00014 0.00234 2.71600 R25 2.31510 -0.00149 0.00000 -0.00070 -0.00070 2.31440 A1 2.12761 -0.00391 0.00000 -0.00177 -0.00033 2.12727 A2 2.07775 0.00201 0.00000 0.00024 -0.00056 2.07719 A3 2.06930 0.00191 0.00000 0.00326 0.00254 2.07184 A4 2.07806 0.00424 0.00000 0.02715 0.02701 2.10507 A5 2.08054 -0.00214 0.00000 -0.01277 -0.01275 2.06779 A6 2.12201 -0.00208 0.00000 -0.01346 -0.01345 2.10856 A7 2.15631 -0.00125 0.00000 -0.02397 -0.02605 2.13025 A8 2.11397 0.00029 0.00000 0.00294 0.00361 2.11759 A9 1.06285 -0.00061 0.00000 -0.02318 -0.02425 1.03860 A10 2.01165 0.00101 0.00000 0.02315 0.02366 2.03532 A11 1.45062 -0.00086 0.00000 -0.02818 -0.02912 1.42150 A12 2.32620 0.00001 0.00000 0.00522 0.00595 2.33215 A13 1.97933 -0.00103 0.00000 0.00615 0.00742 1.98674 A14 1.87555 0.00086 0.00000 0.00388 0.00384 1.87939 A15 1.91367 -0.00064 0.00000 -0.00514 -0.00584 1.90783 A16 1.93223 -0.00036 0.00000 -0.01001 -0.01059 1.92163 A17 1.90336 0.00140 0.00000 0.00022 0.00007 1.90343 A18 1.85558 -0.00020 0.00000 0.00482 0.00500 1.86058 A19 1.95380 0.00213 0.00000 0.01894 0.01830 1.97210 A20 1.92705 -0.00097 0.00000 -0.01483 -0.01380 1.91324 A21 1.90543 -0.00001 0.00000 0.00431 0.00361 1.90904 A22 1.92016 -0.00097 0.00000 -0.00499 -0.00507 1.91509 A23 1.88943 -0.00079 0.00000 -0.00320 -0.00279 1.88663 A24 1.86540 0.00054 0.00000 -0.00082 -0.00092 1.86448 A25 1.96591 -0.00025 0.00000 0.00043 -0.00185 1.96407 A26 1.96950 -0.00076 0.00000 -0.00049 -0.00028 1.96922 A27 1.88853 0.00162 0.00000 0.01548 0.01563 1.90416 A28 1.90008 0.00092 0.00000 0.00035 0.00142 1.90150 A29 1.90836 -0.00157 0.00000 0.00319 0.00517 1.91353 A30 1.82552 0.00001 0.00000 -0.02015 -0.02119 1.80433 A31 1.14546 0.00117 0.00000 0.00454 0.00815 1.15361 A32 1.06266 -0.00041 0.00000 0.00647 0.00055 1.06321 A33 3.02183 -0.00002 0.00000 -0.04023 -0.04225 2.97958 A34 2.20679 0.00076 0.00000 0.01149 0.00908 2.21587 A35 1.91658 -0.00121 0.00000 -0.00423 0.00435 1.92093 A36 2.15908 0.00044 0.00000 -0.00975 -0.01824 2.14084 A37 2.08184 -0.00210 0.00000 -0.04061 -0.04196 2.03987 A38 1.92794 -0.00099 0.00000 -0.00514 -0.00263 1.92531 A39 1.78933 0.00153 0.00000 0.01635 0.01663 1.80596 A40 1.79093 0.00222 0.00000 0.00530 0.00186 1.79278 A41 1.97727 -0.00074 0.00000 0.00609 0.00599 1.98326 A42 1.89394 0.00007 0.00000 0.02265 0.02409 1.91803 A43 1.93138 -0.00191 0.00000 -0.00622 -0.00789 1.92349 A44 2.29887 -0.00058 0.00000 -0.00796 -0.00713 2.29174 A45 2.05290 0.00249 0.00000 0.01423 0.01505 2.06795 A46 1.88375 -0.00142 0.00000 0.00265 0.00265 1.88640 A47 1.89743 0.00234 0.00000 0.00645 -0.00075 1.89668 A48 2.38685 0.00117 0.00000 0.01329 0.01646 2.40331 A49 1.99823 -0.00348 0.00000 -0.01822 -0.01504 1.98319 D1 -0.05617 0.00018 0.00000 0.06416 0.06451 0.00834 D2 3.00963 0.00040 0.00000 0.07705 0.07705 3.08668 D3 -3.05574 -0.00003 0.00000 0.04951 0.04997 -3.00577 D4 0.01006 0.00019 0.00000 0.06240 0.06251 0.07257 D5 0.53990 -0.00059 0.00000 -0.07963 -0.07882 0.46107 D6 2.70010 -0.00016 0.00000 -0.07920 -0.07859 2.62151 D7 -1.57180 0.00044 0.00000 -0.09449 -0.09500 -1.66680 D8 -2.74306 -0.00037 0.00000 -0.06528 -0.06456 -2.80762 D9 -0.58286 0.00006 0.00000 -0.06486 -0.06433 -0.64719 D10 1.42843 0.00066 0.00000 -0.08014 -0.08074 1.34769 D11 -0.11394 0.00019 0.00000 -0.01734 -0.01754 -0.13148 D12 3.08394 -0.00081 0.00000 -0.06578 -0.06595 3.01799 D13 0.89383 -0.00053 0.00000 -0.06328 -0.06395 0.82987 D14 3.10531 -0.00004 0.00000 -0.03065 -0.03046 3.07485 D15 0.02001 -0.00104 0.00000 -0.07908 -0.07887 -0.05887 D16 -2.17010 -0.00076 0.00000 -0.07658 -0.07687 -2.24698 D17 -0.22521 0.00018 0.00000 -0.01086 -0.01099 -0.23621 D18 1.91614 -0.00033 0.00000 -0.01678 -0.01686 1.89928 D19 -2.35728 -0.00044 0.00000 -0.01163 -0.01190 -2.36918 D20 2.86310 0.00111 0.00000 0.03449 0.03476 2.89786 D21 -1.27873 0.00060 0.00000 0.02857 0.02890 -1.24983 D22 0.73103 0.00049 0.00000 0.03372 0.03385 0.76489 D23 -1.06462 0.00096 0.00000 0.03203 0.03248 -1.03213 D24 1.07674 0.00044 0.00000 0.02611 0.02662 1.10336 D25 3.08650 0.00034 0.00000 0.03126 0.03158 3.11808 D26 -1.92424 0.00046 0.00000 -0.02551 -0.02574 -1.94997 D27 1.26935 0.00024 0.00000 -0.03523 -0.03412 1.23523 D28 -1.06097 0.00010 0.00000 0.28767 0.28601 -0.77495 D29 0.42799 -0.00002 0.00000 -0.01574 -0.01566 0.41233 D30 -2.66160 -0.00024 0.00000 -0.02546 -0.02405 -2.68566 D31 1.29126 -0.00038 0.00000 0.29744 0.29609 1.58735 D32 2.49567 0.00056 0.00000 -0.00918 -0.00907 2.48660 D33 -0.59393 0.00034 0.00000 -0.01890 -0.01745 -0.61138 D34 -2.92425 0.00020 0.00000 0.30400 0.30269 -2.62156 D35 0.68682 0.00057 0.00000 0.00347 0.00385 0.69067 D36 2.83245 0.00012 0.00000 -0.00031 0.00009 2.83254 D37 -1.40488 0.00021 0.00000 -0.00737 -0.00689 -1.41177 D38 -1.42288 0.00044 0.00000 0.00145 0.00148 -1.42140 D39 0.72274 0.00000 0.00000 -0.00233 -0.00227 0.72047 D40 2.76861 0.00009 0.00000 -0.00939 -0.00925 2.75935 D41 2.82461 0.00006 0.00000 0.00123 0.00146 2.82606 D42 -1.31296 -0.00038 0.00000 -0.00255 -0.00230 -1.31525 D43 0.73291 -0.00030 0.00000 -0.00961 -0.00928 0.72363 D44 -0.84039 -0.00080 0.00000 0.04238 0.04329 -0.79710 D45 -3.03857 -0.00033 0.00000 0.04244 0.04391 -2.99466 D46 1.25994 0.00000 0.00000 0.06442 0.06552 1.32545 D47 -2.98991 -0.00035 0.00000 0.05179 0.05197 -2.93794 D48 1.09509 0.00013 0.00000 0.05185 0.05260 1.14768 D49 -0.88958 0.00045 0.00000 0.07383 0.07420 -0.81539 D50 1.26065 -0.00002 0.00000 0.05734 0.05742 1.31807 D51 -0.93753 0.00045 0.00000 0.05740 0.05804 -0.87949 D52 -2.92220 0.00078 0.00000 0.07938 0.07965 -2.84256 D53 -0.15432 0.00034 0.00000 -0.00653 -0.00566 -0.15998 D54 -2.22171 -0.00032 0.00000 0.02016 0.02328 -2.19843 D55 2.04612 -0.00078 0.00000 -0.01216 -0.01220 2.03392 D56 -2.30135 0.00060 0.00000 -0.01882 -0.01676 -2.31811 D57 1.91445 -0.00006 0.00000 0.00787 0.01218 1.92663 D58 -0.10091 -0.00051 0.00000 -0.02445 -0.02330 -0.12421 D59 1.94928 0.00026 0.00000 -0.01020 -0.00978 1.93950 D60 -0.11811 -0.00039 0.00000 0.01649 0.01917 -0.09895 D61 -2.13347 -0.00085 0.00000 -0.01584 -0.01632 -2.14978 D62 0.82480 0.00083 0.00000 -0.02478 -0.02752 0.79728 D63 2.96150 0.00003 0.00000 -0.05243 -0.05434 2.90716 D64 -1.28348 0.00109 0.00000 -0.01958 -0.02161 -1.30509 D65 0.88126 0.00062 0.00000 -0.03465 -0.03629 0.84497 D66 3.01797 -0.00018 0.00000 -0.06231 -0.06312 2.95485 D67 -1.22701 0.00088 0.00000 -0.02946 -0.03039 -1.25740 D68 -2.22014 0.00078 0.00000 0.03346 0.03494 -2.18520 D69 -0.08343 -0.00002 0.00000 0.00581 0.00812 -0.07532 D70 1.95477 0.00104 0.00000 0.03866 0.04084 1.99562 D71 -0.73195 -0.00013 0.00000 -0.34574 -0.34512 -1.07708 D72 2.45306 -0.00063 0.00000 -0.39429 -0.39263 2.06042 D73 0.09491 -0.00036 0.00000 -0.05413 -0.05667 0.03824 D74 -3.00326 -0.00086 0.00000 -0.10268 -0.10418 -3.10744 D75 -3.00782 -0.00021 0.00000 0.01116 0.01020 -2.99762 D76 0.17719 -0.00072 0.00000 -0.03739 -0.03731 0.13988 D77 2.28311 -0.00119 0.00000 -0.00168 -0.00561 2.27750 D78 -0.86713 -0.00104 0.00000 0.00619 0.00419 -0.86294 D79 0.04558 0.00049 0.00000 0.04714 0.04521 0.09078 D80 -3.10467 0.00064 0.00000 0.05501 0.05501 -3.04966 D81 -2.05135 0.00015 0.00000 0.02714 0.02599 -2.02536 D82 1.08159 0.00030 0.00000 0.03501 0.03579 1.11739 D83 0.00972 -0.00072 0.00000 -0.08094 -0.08060 -0.07088 D84 -3.12458 -0.00083 0.00000 -0.08746 -0.08887 3.06973 D85 -0.06310 0.00066 0.00000 0.08341 0.08534 0.02224 D86 3.04581 0.00113 0.00000 0.12068 0.12103 -3.11635 Item Value Threshold Converged? Maximum Force 0.005585 0.000450 NO RMS Force 0.001425 0.000300 NO Maximum Displacement 0.263599 0.001800 NO RMS Displacement 0.053525 0.001200 NO Predicted change in Energy=-2.472654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.567839 -0.118157 -1.104020 2 6 0 2.461327 -1.144034 -0.722636 3 6 0 2.828152 -1.294765 0.578477 4 6 0 2.451398 -0.311867 1.620273 5 6 0 1.925674 0.994709 1.066669 6 6 0 1.021398 0.806507 -0.148976 7 1 0 3.430847 -2.157520 0.908065 8 1 0 2.805494 -1.855041 -1.492803 9 1 0 1.186489 -0.097968 -2.139694 10 1 0 1.674854 -0.793322 2.280351 11 1 0 3.343043 -0.101833 2.273462 12 1 0 1.370761 1.547686 1.869270 13 1 0 2.789338 1.644635 0.761713 14 1 0 0.795811 1.816166 -0.597288 15 6 0 -0.979756 -0.837044 -0.393818 16 6 0 -0.423037 0.279390 0.327655 17 6 0 -1.482234 1.373158 0.127785 18 8 0 -2.576441 0.860796 -0.535907 19 1 0 -0.480391 -1.765424 -0.643675 20 1 0 -0.280464 0.080926 1.424776 21 6 0 -2.286710 -0.502225 -0.887915 22 8 0 -3.187309 -1.050303 -1.511207 23 8 0 -1.494819 2.554005 0.449335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412869 0.000000 3 C 2.409064 1.360211 0.000000 4 C 2.870535 2.486327 1.481003 0.000000 5 C 2.465442 2.839500 2.508883 1.513276 0.000000 6 C 1.437257 2.491404 2.865116 2.534936 1.526737 7 H 3.417351 2.150885 1.102822 2.207486 3.496749 8 H 2.167881 1.103240 2.145838 3.492565 3.930147 9 H 1.103837 2.174286 3.393499 3.972795 3.467146 10 H 3.452718 3.124015 2.116108 1.127175 2.175544 11 H 3.815626 3.292447 2.135690 1.125078 2.160484 12 H 3.413843 3.892643 3.445238 2.165113 1.121552 13 H 2.842614 3.176091 2.945361 2.163152 1.123084 14 H 2.143457 3.398888 3.897528 3.490998 2.172586 15 C 2.740697 3.470363 3.956643 4.013127 3.732273 16 C 2.484215 3.383609 3.620926 3.206685 2.564033 17 C 3.611690 4.755118 5.089239 4.532139 3.555075 18 O 4.296062 5.425248 5.924349 5.594946 4.780713 19 H 2.668455 3.007668 3.558318 3.979156 4.041381 20 H 3.138577 3.691792 3.503176 2.766872 2.414599 21 C 3.879659 4.794069 5.379613 5.364412 4.879077 22 O 4.862729 5.704185 6.372779 6.492032 6.080305 23 O 4.351234 5.540768 5.789455 5.015670 3.809498 6 7 8 9 10 6 C 0.000000 7 H 3.963361 0.000000 8 H 3.474580 2.499345 0.000000 9 H 2.192781 4.309029 2.475268 0.000000 10 H 2.981289 2.612990 4.079495 4.500980 0.000000 11 H 3.476108 2.469386 4.188967 4.911892 1.805840 12 H 2.178237 4.347001 4.994051 4.337502 2.396200 13 H 2.158107 3.858670 4.163031 3.744857 3.080903 14 H 1.127512 4.999968 4.280015 2.489087 3.982832 15 C 2.601119 4.784555 4.070897 2.878703 3.768295 16 C 1.609789 4.596502 4.277064 2.969981 3.060210 17 C 2.581833 6.100236 5.606441 3.798388 4.392537 18 O 3.618992 6.876248 6.103822 4.201310 5.361056 19 H 3.019093 4.226041 3.395010 2.792306 3.760319 20 H 2.167489 4.364798 4.667267 3.858680 2.306423 21 C 3.633509 6.217396 5.303447 3.713958 5.081008 22 O 4.797565 7.132937 6.046622 4.520183 6.171109 23 O 3.121390 6.831624 6.457885 4.574434 4.960246 11 12 13 14 15 11 H 0.000000 12 H 2.602726 0.000000 13 H 2.375316 1.802344 0.000000 14 H 4.290491 2.546872 2.418771 0.000000 15 C 5.132398 4.041464 4.658331 3.198994 0.000000 16 C 4.256155 2.683815 3.517336 2.168592 1.441140 17 C 5.482958 3.347059 4.326880 2.431353 2.325843 18 O 6.622651 4.673018 5.575823 3.505507 2.335006 19 H 5.088799 4.551742 4.928970 3.802450 1.083366 20 H 3.726054 2.252887 3.508351 2.873703 2.153825 21 C 6.469061 5.018097 5.752959 3.867989 1.436790 22 O 7.607156 6.241247 6.938960 4.991707 2.483411 23 O 5.812558 3.352676 4.390733 2.624274 3.532055 16 17 18 19 20 16 C 0.000000 17 C 1.535634 0.000000 18 O 2.391844 1.378511 0.000000 19 H 2.264517 3.383716 3.361855 0.000000 20 H 1.124007 2.190045 3.118330 2.779833 0.000000 21 C 2.358349 2.279449 1.437247 2.217682 3.116670 22 O 3.576408 3.386257 2.230845 2.931112 4.283623 23 O 2.517418 1.223909 2.237759 4.569596 2.922715 21 22 23 21 C 0.000000 22 O 1.224729 0.000000 23 O 3.428684 4.438388 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284422 0.711131 -1.194785 2 6 0 -2.384707 1.406567 -0.645292 3 6 0 -3.067091 0.896344 0.414991 4 6 0 -2.806042 -0.465114 0.936198 5 6 0 -1.976539 -1.326288 0.008669 6 6 0 -0.848545 -0.554705 -0.671931 7 1 0 -3.851707 1.478974 0.926005 8 1 0 -2.638411 2.398501 -1.056193 9 1 0 -0.670239 1.205553 -1.967303 10 1 0 -2.287911 -0.357178 1.931393 11 1 0 -3.785614 -0.980410 1.137966 12 1 0 -1.551572 -2.193296 0.579265 13 1 0 -2.637358 -1.756092 -0.791270 14 1 0 -0.376176 -1.212698 -1.456277 15 6 0 0.887276 1.026637 0.447044 16 6 0 0.347547 -0.307770 0.376786 17 6 0 1.574076 -1.148862 -0.005788 18 8 0 2.705815 -0.361915 -0.018891 19 1 0 0.329229 1.951413 0.531042 20 1 0 -0.078323 -0.673408 1.350611 21 6 0 2.308790 0.994830 0.240518 22 8 0 3.239767 1.790425 0.224006 23 8 0 1.685172 -2.335758 -0.283078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5022539 0.5620212 0.4555181 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.9086387643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.008231 0.003076 -0.003456 Ang= -1.08 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) = -0.237864701905E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002079515 -0.001037509 -0.000266473 2 6 -0.002306932 0.001064246 -0.001928226 3 6 0.003324104 0.004001449 0.003398554 4 6 0.000855179 -0.004513515 0.000844832 5 6 -0.002178057 0.001434910 -0.002988660 6 6 0.003602105 0.000425074 0.002019124 7 1 -0.000002014 0.000225365 -0.000272038 8 1 -0.000315946 0.000100772 0.000060397 9 1 0.000147698 0.000359787 0.000042260 10 1 0.000011916 -0.000238639 0.000487075 11 1 0.000156240 -0.000355206 0.000135749 12 1 -0.000561046 0.000026655 0.000006295 13 1 0.000159609 -0.000041928 -0.000442809 14 1 0.000695885 -0.000026148 -0.001639403 15 6 -0.005456272 -0.000356532 -0.004086039 16 6 -0.003109199 -0.001177720 -0.000033935 17 6 0.000317538 -0.001507841 0.002249427 18 8 -0.000870354 0.002750421 -0.000620821 19 1 -0.000287363 -0.000523656 0.003107301 20 1 0.001641114 -0.000196250 -0.000495785 21 6 0.002363882 -0.000022440 0.000032229 22 8 0.000178501 -0.000062383 0.000305820 23 8 -0.000446102 -0.000328915 0.000085124 ------------------------------------------------------------------- Cartesian Forces: Max 0.005456272 RMS 0.001729625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003441294 RMS 0.000725660 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 41 42 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 --- -0.01690 -0.00206 0.00222 0.00558 0.00655 Eigenvalues --- 0.00841 0.01316 0.01570 0.01847 0.02002 Eigenvalues --- 0.02268 0.02546 0.02900 0.03023 0.03054 Eigenvalues --- 0.03277 0.03420 0.03614 0.03635 0.03999 Eigenvalues --- 0.04363 0.04696 0.04859 0.05590 0.05825 Eigenvalues --- 0.06233 0.06391 0.06730 0.07383 0.08320 Eigenvalues --- 0.09463 0.09648 0.09951 0.10038 0.11621 Eigenvalues --- 0.12083 0.13987 0.14525 0.18135 0.21812 Eigenvalues --- 0.24018 0.25611 0.27445 0.30306 0.33484 Eigenvalues --- 0.34533 0.37770 0.38092 0.39471 0.39599 Eigenvalues --- 0.39669 0.39936 0.40099 0.40573 0.40777 Eigenvalues --- 0.42892 0.43755 0.44825 0.49745 0.55963 Eigenvalues --- 0.60070 0.92615 0.94087 Eigenvectors required to have negative eigenvalues: R8 D31 D28 D34 D40 1 -0.26585 0.22920 0.18909 0.18006 0.17263 D43 D39 D38 D21 D42 1 0.16369 0.16243 0.15962 -0.15353 0.15349 RFO step: Lambda0=3.172568495D-04 Lambda=-2.76855749D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04745728 RMS(Int)= 0.02365147 Iteration 2 RMS(Cart)= 0.01256799 RMS(Int)= 0.00314353 Iteration 3 RMS(Cart)= 0.00085896 RMS(Int)= 0.00311461 Iteration 4 RMS(Cart)= 0.00000519 RMS(Int)= 0.00311460 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00311460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66994 -0.00226 0.00000 -0.00503 -0.00524 2.66470 R2 2.71602 -0.00018 0.00000 -0.01155 -0.01027 2.70575 R3 2.08595 -0.00008 0.00000 -0.00052 -0.00052 2.08543 R4 2.57043 0.00190 0.00000 -0.01053 -0.01205 2.55838 R5 2.08482 -0.00021 0.00000 0.00040 0.00040 2.08522 R6 2.79869 -0.00264 0.00000 -0.02000 -0.01503 2.78366 R7 2.08403 -0.00026 0.00000 0.00035 0.00035 2.08438 R8 7.47697 0.00293 0.00000 -0.01803 -0.02237 7.45461 R9 2.85968 0.00213 0.00000 0.01693 0.02284 2.88251 R10 2.13005 0.00038 0.00000 -0.00023 -0.00023 2.12982 R11 2.12609 0.00014 0.00000 -0.00011 -0.00011 2.12598 R12 2.88512 -0.00243 0.00000 -0.01652 -0.01535 2.86976 R13 2.11943 0.00030 0.00000 -0.00012 -0.00012 2.11931 R14 2.12232 0.00022 0.00000 0.00141 0.00141 2.12373 R15 2.13069 0.00049 0.00000 0.00333 0.00333 2.13402 R16 3.04206 0.00344 0.00000 0.04409 0.04695 3.08901 R17 2.72336 -0.00057 0.00000 0.00427 -0.00808 2.71528 R18 2.04727 -0.00040 0.00000 -0.00296 -0.00296 2.04431 R19 2.71514 -0.00141 0.00000 0.00099 -0.00411 2.71103 R20 2.90193 -0.00054 0.00000 -0.00842 -0.00829 2.89363 R21 2.12406 -0.00024 0.00000 -0.00318 -0.00318 2.12088 R22 2.60501 0.00001 0.00000 -0.00841 0.00014 2.60515 R23 2.31285 -0.00029 0.00000 0.00123 0.00123 2.31408 R24 2.71600 0.00172 0.00000 0.00294 0.00845 2.72445 R25 2.31440 -0.00026 0.00000 -0.00063 -0.00063 2.31378 A1 2.12727 -0.00049 0.00000 -0.01232 -0.00853 2.11875 A2 2.07719 0.00047 0.00000 0.00652 0.00459 2.08178 A3 2.07184 0.00003 0.00000 0.00570 0.00380 2.07564 A4 2.10507 0.00015 0.00000 -0.00128 -0.00061 2.10445 A5 2.06779 -0.00024 0.00000 0.00041 -0.00028 2.06751 A6 2.10856 0.00010 0.00000 -0.00106 -0.00163 2.10694 A7 2.13025 0.00085 0.00000 0.01741 0.01424 2.14450 A8 2.11759 -0.00024 0.00000 -0.02270 -0.02175 2.09584 A9 1.03860 0.00042 0.00000 0.03911 0.03878 1.07738 A10 2.03532 -0.00061 0.00000 0.00521 0.00735 2.04267 A11 1.42150 0.00004 0.00000 0.00794 0.00522 1.42672 A12 2.33215 -0.00003 0.00000 -0.03740 -0.03599 2.29616 A13 1.98674 -0.00162 0.00000 -0.02118 -0.01926 1.96748 A14 1.87939 0.00051 0.00000 0.01266 0.01250 1.89189 A15 1.90783 0.00025 0.00000 -0.00050 -0.00151 1.90632 A16 1.92163 0.00061 0.00000 0.00331 0.00250 1.92414 A17 1.90343 0.00070 0.00000 0.00781 0.00748 1.91092 A18 1.86058 -0.00040 0.00000 -0.00095 -0.00070 1.85988 A19 1.97210 0.00082 0.00000 0.00136 -0.00009 1.97201 A20 1.91324 -0.00003 0.00000 0.00257 0.00398 1.91722 A21 1.90904 -0.00023 0.00000 -0.00573 -0.00628 1.90275 A22 1.91509 -0.00049 0.00000 0.00095 0.00095 1.91603 A23 1.88663 -0.00042 0.00000 0.00239 0.00326 1.88989 A24 1.86448 0.00032 0.00000 -0.00179 -0.00201 1.86247 A25 1.96407 0.00033 0.00000 0.00061 -0.00189 1.96218 A26 1.96922 -0.00080 0.00000 -0.01338 -0.01406 1.95516 A27 1.90416 0.00065 0.00000 0.01312 0.01313 1.91729 A28 1.90150 0.00009 0.00000 -0.00319 -0.00080 1.90070 A29 1.91353 -0.00071 0.00000 -0.00008 0.00171 1.91524 A30 1.80433 0.00043 0.00000 0.00343 0.00252 1.80686 A31 1.15361 -0.00084 0.00000 -0.00567 0.00031 1.15393 A32 1.06321 -0.00024 0.00000 0.00723 0.00485 1.06805 A33 2.97958 -0.00065 0.00000 -0.11128 -0.11047 2.86912 A34 2.21587 -0.00110 0.00000 -0.00434 -0.01008 2.20579 A35 1.92093 0.00048 0.00000 -0.01205 0.00219 1.92312 A36 2.14084 0.00060 0.00000 0.01874 0.00981 2.15065 A37 2.03987 0.00021 0.00000 0.03669 0.03396 2.07383 A38 1.92531 0.00026 0.00000 -0.03438 -0.02750 1.89781 A39 1.80596 -0.00044 0.00000 -0.01643 -0.01658 1.78938 A40 1.79278 -0.00017 0.00000 0.00978 0.00390 1.79668 A41 1.98326 0.00020 0.00000 0.00078 0.00107 1.98433 A42 1.91803 -0.00004 0.00000 0.00107 0.00316 1.92119 A43 1.92349 0.00074 0.00000 0.00742 0.00330 1.92679 A44 2.29174 0.00002 0.00000 -0.00498 -0.00292 2.28882 A45 2.06795 -0.00076 0.00000 -0.00244 -0.00039 2.06756 A46 1.88640 -0.00120 0.00000 -0.00593 -0.00418 1.88222 A47 1.89668 0.00023 0.00000 0.01102 -0.00093 1.89575 A48 2.40331 -0.00027 0.00000 -0.00768 -0.00174 2.40157 A49 1.98319 0.00004 0.00000 -0.00331 0.00265 1.98584 D1 0.00834 -0.00021 0.00000 0.00453 0.00450 0.01284 D2 3.08668 0.00009 0.00000 -0.03009 -0.03092 3.05577 D3 -3.00577 -0.00030 0.00000 0.00498 0.00544 -3.00033 D4 0.07257 0.00000 0.00000 -0.02964 -0.02997 0.04260 D5 0.46107 -0.00003 0.00000 0.02220 0.02274 0.48381 D6 2.62151 -0.00028 0.00000 0.00797 0.00943 2.63094 D7 -1.66680 0.00019 0.00000 0.01265 0.01249 -1.65432 D8 -2.80762 0.00009 0.00000 0.02182 0.02186 -2.78576 D9 -0.64719 -0.00016 0.00000 0.00759 0.00856 -0.63863 D10 1.34769 0.00032 0.00000 0.01227 0.01161 1.35930 D11 -0.13148 0.00067 0.00000 -0.02803 -0.02847 -0.15995 D12 3.01799 0.00041 0.00000 -0.01475 -0.01555 3.00244 D13 0.82987 0.00024 0.00000 0.01093 0.00861 0.83849 D14 3.07485 0.00037 0.00000 0.00735 0.00770 3.08255 D15 -0.05887 0.00012 0.00000 0.02063 0.02062 -0.03824 D16 -2.24698 -0.00005 0.00000 0.04630 0.04478 -2.20220 D17 -0.23621 -0.00016 0.00000 0.02698 0.02702 -0.20919 D18 1.89928 -0.00007 0.00000 0.02646 0.02647 1.92576 D19 -2.36918 -0.00013 0.00000 0.03191 0.03164 -2.33754 D20 2.89786 0.00009 0.00000 0.01417 0.01434 2.91220 D21 -1.24983 0.00018 0.00000 0.01365 0.01379 -1.23604 D22 0.76489 0.00012 0.00000 0.01910 0.01896 0.78385 D23 -1.03213 -0.00010 0.00000 -0.02309 -0.02226 -1.05439 D24 1.10336 -0.00001 0.00000 -0.02361 -0.02281 1.08055 D25 3.11808 -0.00007 0.00000 -0.01816 -0.01764 3.10044 D26 -1.94997 0.00019 0.00000 0.06387 0.06370 -1.88627 D27 1.23523 0.00068 0.00000 0.19901 0.20017 1.43539 D28 -0.77495 -0.00028 0.00000 0.27998 0.27606 -0.49890 D29 0.41233 0.00102 0.00000 0.04895 0.04861 0.46094 D30 -2.68566 0.00150 0.00000 0.18410 0.18508 -2.50058 D31 1.58735 0.00055 0.00000 0.26506 0.26096 1.84832 D32 2.48660 0.00018 0.00000 0.05115 0.05174 2.53834 D33 -0.61138 0.00066 0.00000 0.18630 0.18821 -0.42317 D34 -2.62156 -0.00029 0.00000 0.26726 0.26410 -2.35746 D35 0.69067 0.00004 0.00000 -0.00032 0.00016 0.69083 D36 2.83254 -0.00004 0.00000 0.00374 0.00424 2.83678 D37 -1.41177 0.00020 0.00000 -0.00025 0.00047 -1.41130 D38 -1.42140 0.00005 0.00000 -0.00446 -0.00449 -1.42588 D39 0.72047 -0.00003 0.00000 -0.00040 -0.00040 0.72007 D40 2.75935 0.00021 0.00000 -0.00439 -0.00417 2.75518 D41 2.82606 -0.00023 0.00000 -0.00975 -0.00949 2.81658 D42 -1.31525 -0.00031 0.00000 -0.00569 -0.00540 -1.32065 D43 0.72363 -0.00007 0.00000 -0.00968 -0.00917 0.71445 D44 -0.79710 -0.00031 0.00000 -0.02902 -0.02777 -0.82487 D45 -2.99466 0.00042 0.00000 -0.00961 -0.00760 -3.00226 D46 1.32545 0.00024 0.00000 -0.01193 -0.01104 1.31441 D47 -2.93794 -0.00049 0.00000 -0.03399 -0.03354 -2.97148 D48 1.14768 0.00025 0.00000 -0.01458 -0.01337 1.13431 D49 -0.81539 0.00006 0.00000 -0.01690 -0.01682 -0.83221 D50 1.31807 -0.00037 0.00000 -0.03371 -0.03349 1.28458 D51 -0.87949 0.00036 0.00000 -0.01430 -0.01332 -0.89281 D52 -2.84256 0.00017 0.00000 -0.01662 -0.01677 -2.85932 D53 -0.15998 -0.00020 0.00000 0.04496 0.04705 -0.11293 D54 -2.19843 -0.00032 0.00000 0.03352 0.04055 -2.15787 D55 2.03392 -0.00016 0.00000 0.05709 0.05757 2.09149 D56 -2.31811 -0.00057 0.00000 0.03560 0.03950 -2.27861 D57 1.92663 -0.00069 0.00000 0.02416 0.03301 1.95964 D58 -0.12421 -0.00053 0.00000 0.04773 0.05003 -0.07418 D59 1.93950 -0.00059 0.00000 0.03755 0.03837 1.97787 D60 -0.09895 -0.00071 0.00000 0.02610 0.03187 -0.06707 D61 -2.14978 -0.00054 0.00000 0.04968 0.04889 -2.10089 D62 0.79728 -0.00007 0.00000 -0.01597 -0.01934 0.77794 D63 2.90716 0.00025 0.00000 -0.03127 -0.03178 2.87538 D64 -1.30509 0.00020 0.00000 -0.02352 -0.02500 -1.33009 D65 0.84497 0.00041 0.00000 0.13190 0.12916 0.97413 D66 2.95485 0.00074 0.00000 0.11660 0.11672 3.07158 D67 -1.25740 0.00069 0.00000 0.12436 0.12350 -1.13390 D68 -2.18520 0.00056 0.00000 0.10708 0.10734 -2.07786 D69 -0.07532 0.00088 0.00000 0.09177 0.09490 0.01959 D70 1.99562 0.00083 0.00000 0.09953 0.10168 2.09730 D71 -1.07708 0.00017 0.00000 -0.22450 -0.22184 -1.29891 D72 2.06042 0.00051 0.00000 -0.21238 -0.20870 1.85172 D73 0.03824 -0.00064 0.00000 -0.05427 -0.05769 -0.01945 D74 -3.10744 -0.00030 0.00000 -0.04215 -0.04456 3.13118 D75 -2.99762 -0.00037 0.00000 -0.07620 -0.07720 -3.07482 D76 0.13988 -0.00003 0.00000 -0.06408 -0.06407 0.07581 D77 2.27750 -0.00055 0.00000 -0.07045 -0.07640 2.20111 D78 -0.86294 0.00004 0.00000 -0.06855 -0.07210 -0.93504 D79 0.09078 -0.00084 0.00000 -0.10177 -0.10432 -0.01354 D80 -3.04966 -0.00025 0.00000 -0.09987 -0.10003 3.13350 D81 -2.02536 -0.00096 0.00000 -0.10869 -0.10933 -2.13468 D82 1.11739 -0.00037 0.00000 -0.10679 -0.10503 1.01236 D83 -0.07088 0.00051 0.00000 0.07343 0.07322 0.00234 D84 3.06973 0.00001 0.00000 0.07180 0.06953 3.13926 D85 0.02224 0.00005 0.00000 -0.01458 -0.01212 0.01012 D86 -3.11635 -0.00020 0.00000 -0.02346 -0.02179 -3.13813 Item Value Threshold Converged? Maximum Force 0.003441 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.413045 0.001800 NO RMS Displacement 0.050266 0.001200 NO Predicted change in Energy=-1.778472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.571483 -0.083664 -1.110530 2 6 0 2.463230 -1.111164 -0.739853 3 6 0 2.811417 -1.286365 0.556658 4 6 0 2.457382 -0.326327 1.616307 5 6 0 1.930072 0.993850 1.063311 6 6 0 1.020314 0.812111 -0.138976 7 1 0 3.402204 -2.168355 0.856142 8 1 0 2.794424 -1.824564 -1.513791 9 1 0 1.197102 -0.042158 -2.147815 10 1 0 1.687107 -0.804001 2.286196 11 1 0 3.361797 -0.130692 2.256171 12 1 0 1.387153 1.554366 1.868793 13 1 0 2.799794 1.634692 0.753638 14 1 0 0.790174 1.825848 -0.580153 15 6 0 -1.014328 -0.870715 -0.310761 16 6 0 -0.440927 0.268077 0.351760 17 6 0 -1.481051 1.365430 0.109536 18 8 0 -2.529960 0.876320 -0.639504 19 1 0 -0.556709 -1.844267 -0.425101 20 1 0 -0.287655 0.118973 1.453523 21 6 0 -2.261303 -0.511591 -0.922489 22 8 0 -3.130235 -1.056263 -1.591397 23 8 0 -1.510224 2.538935 0.458225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410096 0.000000 3 C 2.400717 1.353835 0.000000 4 C 2.877385 2.483444 1.473048 0.000000 5 C 2.452592 2.822542 2.496567 1.525361 0.000000 6 C 1.431823 2.478316 2.845269 2.538154 1.518613 7 H 3.400775 2.132258 1.103008 2.205359 3.494228 8 H 2.165396 1.103453 2.139323 3.486521 3.915612 9 H 1.103560 2.174445 3.386479 3.979657 3.452809 10 H 3.474191 3.139059 2.118502 1.127052 2.187864 11 H 3.813412 3.277944 2.127638 1.125019 2.176545 12 H 3.404920 3.881756 3.438020 2.178565 1.121490 13 H 2.817200 3.143806 2.927714 2.169571 1.123830 14 H 2.130253 3.383883 3.881189 3.497982 2.166232 15 C 2.818776 3.512171 3.944807 4.007832 3.746220 16 C 2.512332 3.395299 3.610543 3.217544 2.579668 17 C 3.592547 4.734167 5.065295 4.543528 3.561392 18 O 4.238546 5.375139 5.885433 5.604340 4.775488 19 H 2.845828 3.123546 3.552377 3.944139 4.056397 20 H 3.173614 3.727131 3.519033 2.785681 2.415779 21 C 3.861182 4.765926 5.340472 5.361510 4.876205 22 O 4.825281 5.658180 6.322209 6.484107 6.071009 23 O 4.340039 5.526930 5.772278 5.029193 3.819562 6 7 8 9 10 6 C 0.000000 7 H 3.942948 0.000000 8 H 3.462606 2.470662 0.000000 9 H 2.190083 4.290331 2.475964 0.000000 10 H 2.989631 2.616882 4.087493 4.525590 0.000000 11 H 3.479677 2.472607 4.171778 4.908038 1.805224 12 H 2.171785 4.352533 4.983919 4.326447 2.413731 13 H 2.154054 3.851827 4.136147 3.714684 3.087723 14 H 1.129276 4.983904 4.267811 2.472368 3.992061 15 C 2.645974 4.748819 4.106543 2.991938 3.747852 16 C 1.634631 4.578238 4.280996 3.004541 3.069190 17 C 2.573858 6.073815 5.575925 3.774844 4.413786 18 O 3.585958 6.833563 6.033923 4.124270 5.400635 19 H 3.102452 4.173680 3.523596 3.048146 3.669877 20 H 2.174230 4.382213 4.699096 3.898731 2.333434 21 C 3.624236 6.163092 5.256797 3.698967 5.096186 22 O 4.777804 7.063990 5.974772 4.479270 6.189197 23 O 3.121249 6.815341 6.438864 4.558849 4.973895 11 12 13 14 15 11 H 0.000000 12 H 2.624633 0.000000 13 H 2.385379 1.801548 0.000000 14 H 4.299538 2.535236 2.419527 0.000000 15 C 5.127109 4.049517 4.685887 3.255802 0.000000 16 C 4.271594 2.701445 3.539974 2.193335 1.436862 17 C 5.504507 3.370055 4.337395 2.417874 2.322677 18 O 6.641673 4.700540 5.560778 3.453754 2.336097 19 H 5.047797 4.537759 4.975811 3.912528 1.081800 20 H 3.745007 2.244501 3.509927 2.865480 2.149473 21 C 6.470566 5.036930 5.747228 3.859057 1.434618 22 O 7.603089 6.260599 6.921393 4.969787 2.480226 23 O 5.839187 3.369551 4.413749 2.622700 3.530293 16 17 18 19 20 16 C 0.000000 17 C 1.531245 0.000000 18 O 2.390946 1.378587 0.000000 19 H 2.253646 3.382662 3.367682 0.000000 20 H 1.122322 2.187270 3.159473 2.730555 0.000000 21 C 2.354859 2.279710 1.441719 2.220149 3.152511 22 O 3.572410 3.387858 2.236360 2.933298 4.328161 23 O 2.512275 1.224560 2.238115 4.571861 2.888167 21 22 23 21 C 0.000000 22 O 1.224398 0.000000 23 O 3.431646 4.444191 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265351 0.691293 -1.212753 2 6 0 -2.360574 1.399515 -0.676769 3 6 0 -3.039066 0.914403 0.389620 4 6 0 -2.821233 -0.439618 0.927251 5 6 0 -1.987741 -1.315813 -0.002427 6 6 0 -0.846267 -0.562298 -0.662304 7 1 0 -3.807207 1.532588 0.884022 8 1 0 -2.591032 2.398646 -1.084487 9 1 0 -0.645060 1.166001 -1.992327 10 1 0 -2.317632 -0.346915 1.931263 11 1 0 -3.817022 -0.929473 1.111942 12 1 0 -1.584411 -2.195841 0.563801 13 1 0 -2.651637 -1.727947 -0.810128 14 1 0 -0.369638 -1.228092 -1.439998 15 6 0 0.900930 1.001293 0.563936 16 6 0 0.353907 -0.319614 0.420613 17 6 0 1.569823 -1.150765 0.001748 18 8 0 2.688282 -0.350704 -0.095477 19 1 0 0.349015 1.902993 0.793323 20 1 0 -0.086047 -0.730774 1.367711 21 6 0 2.298714 0.995991 0.240977 22 8 0 3.216897 1.804068 0.185291 23 8 0 1.682548 -2.344302 -0.247873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4924698 0.5649706 0.4584053 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.9330511464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002183 0.000847 0.001272 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) = -0.243108357359E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002225787 0.001549524 -0.002751125 2 6 -0.004844679 -0.002718748 -0.008493020 3 6 0.009167386 -0.003424069 0.006466262 4 6 -0.003528986 0.005361035 0.000685598 5 6 0.001479721 -0.003100759 0.005687668 6 6 0.000871671 0.001139658 -0.002963482 7 1 0.000457307 -0.000102476 0.001513958 8 1 0.000637390 0.000651849 -0.000473957 9 1 0.000242161 0.000145385 -0.000101985 10 1 0.000050245 0.000232750 -0.000138385 11 1 -0.000383121 0.000663260 0.000059114 12 1 -0.000238563 -0.000704802 0.000448646 13 1 -0.000163658 -0.000404448 -0.000358545 14 1 -0.001271235 -0.001016306 -0.000075924 15 6 0.002096165 0.000968384 -0.003224006 16 6 -0.002108951 -0.000699362 0.003647350 17 6 -0.000166098 0.002506328 -0.000523615 18 8 -0.000783755 -0.000961373 -0.000429645 19 1 -0.000513117 -0.001560994 0.001950874 20 1 0.002839125 -0.000552306 -0.000145028 21 6 -0.001093840 0.002364254 -0.000668966 22 8 0.000132700 0.000815099 0.000492275 23 8 -0.000652080 -0.001151884 -0.000604062 ------------------------------------------------------------------- Cartesian Forces: Max 0.009167386 RMS 0.002489534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010264617 RMS 0.001210189 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 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 --- -0.01730 0.00043 0.00276 0.00556 0.00698 Eigenvalues --- 0.00869 0.01345 0.01566 0.01879 0.02031 Eigenvalues --- 0.02276 0.02583 0.02904 0.03035 0.03079 Eigenvalues --- 0.03286 0.03566 0.03625 0.03707 0.04000 Eigenvalues --- 0.04389 0.04708 0.04858 0.05552 0.05857 Eigenvalues --- 0.06254 0.06383 0.06737 0.07366 0.08417 Eigenvalues --- 0.09466 0.09665 0.09957 0.10054 0.11455 Eigenvalues --- 0.12187 0.13971 0.14563 0.18273 0.21812 Eigenvalues --- 0.23993 0.25575 0.27466 0.30375 0.33506 Eigenvalues --- 0.34614 0.37747 0.38110 0.39481 0.39600 Eigenvalues --- 0.39669 0.39956 0.40070 0.40571 0.40781 Eigenvalues --- 0.42913 0.43758 0.44854 0.49897 0.56132 Eigenvalues --- 0.60458 0.92602 0.94086 Eigenvectors required to have negative eigenvalues: R8 D31 D28 D40 D34 1 -0.25349 0.22383 0.18033 0.17328 0.16992 D43 D39 D38 D21 D18 1 0.16543 0.16218 0.15909 -0.15487 -0.15442 RFO step: Lambda0=6.175764065D-05 Lambda=-1.49974637D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02867487 RMS(Int)= 0.00387918 Iteration 2 RMS(Cart)= 0.00246099 RMS(Int)= 0.00081328 Iteration 3 RMS(Cart)= 0.00003124 RMS(Int)= 0.00081314 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00081314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66470 0.00197 0.00000 0.00716 0.00737 2.67207 R2 2.70575 0.00128 0.00000 -0.00671 -0.00636 2.69939 R3 2.08543 0.00002 0.00000 0.00004 0.00004 2.08546 R4 2.55838 0.01026 0.00000 0.01962 0.01948 2.57786 R5 2.08522 0.00010 0.00000 -0.00022 -0.00022 2.08500 R6 2.78366 0.00432 0.00000 0.01265 0.01395 2.79761 R7 2.08438 0.00074 0.00000 -0.00225 -0.00225 2.08214 R8 7.45461 0.00204 0.00000 0.07796 0.07664 7.53124 R9 2.88251 -0.00372 0.00000 -0.02344 -0.02189 2.86062 R10 2.12982 -0.00022 0.00000 0.00046 0.00046 2.13028 R11 2.12598 -0.00016 0.00000 -0.00017 -0.00017 2.12581 R12 2.86976 0.00315 0.00000 0.01293 0.01324 2.88300 R13 2.11931 0.00009 0.00000 -0.00029 -0.00029 2.11902 R14 2.12373 -0.00026 0.00000 0.00088 0.00088 2.12461 R15 2.13402 -0.00062 0.00000 -0.00297 -0.00297 2.13106 R16 3.08901 -0.00137 0.00000 0.01616 0.01692 3.10592 R17 2.71528 -0.00119 0.00000 -0.01159 -0.01460 2.70068 R18 2.04431 0.00098 0.00000 0.00168 0.00168 2.04598 R19 2.71103 0.00189 0.00000 0.00597 0.00449 2.71553 R20 2.89363 0.00202 0.00000 0.00481 0.00511 2.89875 R21 2.12088 0.00032 0.00000 -0.00587 -0.00587 2.11501 R22 2.60515 0.00040 0.00000 0.00660 0.00878 2.61393 R23 2.31408 -0.00126 0.00000 -0.00245 -0.00245 2.31163 R24 2.72445 -0.00092 0.00000 -0.00663 -0.00549 2.71896 R25 2.31378 -0.00073 0.00000 -0.00032 -0.00032 2.31346 A1 2.11875 -0.00045 0.00000 0.00485 0.00573 2.12448 A2 2.08178 0.00019 0.00000 -0.00565 -0.00612 2.07566 A3 2.07564 0.00028 0.00000 0.00184 0.00139 2.07703 A4 2.10445 -0.00092 0.00000 0.00948 0.00974 2.11419 A5 2.06751 0.00013 0.00000 -0.00465 -0.00494 2.06257 A6 2.10694 0.00085 0.00000 -0.00260 -0.00288 2.10406 A7 2.14450 -0.00153 0.00000 -0.02621 -0.02703 2.11747 A8 2.09584 0.00088 0.00000 0.02156 0.02165 2.11749 A9 1.07738 -0.00043 0.00000 -0.00286 -0.00329 1.07409 A10 2.04267 0.00067 0.00000 0.00504 0.00555 2.04822 A11 1.42672 -0.00178 0.00000 -0.03026 -0.03083 1.39589 A12 2.29616 0.00102 0.00000 0.00605 0.00620 2.30235 A13 1.96748 0.00091 0.00000 0.01466 0.01514 1.98262 A14 1.89189 -0.00038 0.00000 -0.00788 -0.00788 1.88401 A15 1.90632 0.00037 0.00000 -0.00062 -0.00091 1.90541 A16 1.92414 -0.00018 0.00000 -0.00206 -0.00223 1.92190 A17 1.91092 -0.00092 0.00000 -0.00690 -0.00701 1.90391 A18 1.85988 0.00017 0.00000 0.00216 0.00222 1.86209 A19 1.97201 0.00123 0.00000 0.00539 0.00515 1.97716 A20 1.91722 -0.00071 0.00000 -0.00138 -0.00104 1.91618 A21 1.90275 -0.00038 0.00000 0.00214 0.00192 1.90467 A22 1.91603 -0.00003 0.00000 0.00444 0.00435 1.92038 A23 1.88989 -0.00066 0.00000 -0.01171 -0.01148 1.87841 A24 1.86247 0.00052 0.00000 0.00071 0.00068 1.86315 A25 1.96218 0.00171 0.00000 -0.00548 -0.00618 1.95600 A26 1.95516 -0.00096 0.00000 0.00994 0.01001 1.96518 A27 1.91729 0.00052 0.00000 0.02527 0.02551 1.94279 A28 1.90070 0.00098 0.00000 0.01275 0.01309 1.91379 A29 1.91524 -0.00219 0.00000 -0.01409 -0.01374 1.90150 A30 1.80686 -0.00029 0.00000 -0.03072 -0.03103 1.77583 A31 1.15393 0.00034 0.00000 0.00968 0.01151 1.16544 A32 1.06805 -0.00019 0.00000 0.00055 0.00006 1.06812 A33 2.86912 0.00028 0.00000 -0.04924 -0.05020 2.81891 A34 2.20579 0.00010 0.00000 -0.00417 -0.00612 2.19967 A35 1.92312 -0.00025 0.00000 0.01222 0.01650 1.93962 A36 2.15065 0.00020 0.00000 -0.00594 -0.00861 2.14204 A37 2.07383 -0.00048 0.00000 -0.02157 -0.02272 2.05111 A38 1.89781 -0.00042 0.00000 -0.00646 -0.00491 1.89289 A39 1.78938 -0.00024 0.00000 -0.00947 -0.00929 1.78009 A40 1.79668 0.00009 0.00000 -0.00962 -0.01129 1.78539 A41 1.98433 0.00018 0.00000 0.02151 0.02160 2.00593 A42 1.92119 0.00097 0.00000 0.02957 0.02994 1.95113 A43 1.92679 -0.00024 0.00000 0.00446 0.00396 1.93075 A44 2.28882 0.00096 0.00000 0.00597 0.00621 2.29504 A45 2.06756 -0.00071 0.00000 -0.01046 -0.01023 2.05734 A46 1.88222 -0.00003 0.00000 -0.00158 -0.00102 1.88120 A47 1.89575 0.00043 0.00000 -0.00607 -0.00916 1.88658 A48 2.40157 0.00050 0.00000 0.00300 0.00455 2.40612 A49 1.98584 -0.00093 0.00000 0.00306 0.00461 1.99046 D1 0.01284 -0.00042 0.00000 0.00833 0.00834 0.02119 D2 3.05577 0.00038 0.00000 0.03372 0.03356 3.08933 D3 -3.00033 -0.00059 0.00000 -0.00134 -0.00122 -3.00155 D4 0.04260 0.00021 0.00000 0.02405 0.02399 0.06659 D5 0.48381 -0.00116 0.00000 -0.01676 -0.01666 0.46715 D6 2.63094 0.00070 0.00000 0.00341 0.00358 2.63452 D7 -1.65432 0.00010 0.00000 -0.01306 -0.01302 -1.66733 D8 -2.78576 -0.00099 0.00000 -0.00766 -0.00763 -2.79339 D9 -0.63863 0.00086 0.00000 0.01252 0.01261 -0.62602 D10 1.35930 0.00026 0.00000 -0.00396 -0.00398 1.35531 D11 -0.15995 0.00126 0.00000 0.00583 0.00570 -0.15424 D12 3.00244 0.00040 0.00000 -0.01720 -0.01741 2.98503 D13 0.83849 -0.00044 0.00000 -0.01784 -0.01820 0.82029 D14 3.08255 0.00048 0.00000 -0.02004 -0.02001 3.06254 D15 -0.03824 -0.00038 0.00000 -0.04307 -0.04312 -0.08137 D16 -2.20220 -0.00122 0.00000 -0.04371 -0.04391 -2.24611 D17 -0.20919 -0.00090 0.00000 -0.01515 -0.01510 -0.22428 D18 1.92576 -0.00080 0.00000 -0.01368 -0.01358 1.91218 D19 -2.33754 -0.00060 0.00000 -0.01576 -0.01572 -2.35326 D20 2.91220 -0.00006 0.00000 0.00742 0.00734 2.91954 D21 -1.23604 0.00004 0.00000 0.00889 0.00886 -1.22718 D22 0.78385 0.00024 0.00000 0.00681 0.00671 0.79056 D23 -1.05439 0.00030 0.00000 -0.00117 -0.00106 -1.05545 D24 1.08055 0.00041 0.00000 0.00030 0.00046 1.08101 D25 3.10044 0.00060 0.00000 -0.00178 -0.00169 3.09876 D26 -1.88627 -0.00014 0.00000 0.00244 0.00249 -1.88378 D27 1.43539 0.00012 0.00000 0.08210 0.08236 1.51776 D28 -0.49890 -0.00018 0.00000 0.14073 0.13965 -0.35925 D29 0.46094 -0.00030 0.00000 -0.00375 -0.00376 0.45718 D30 -2.50058 -0.00003 0.00000 0.07591 0.07611 -2.42447 D31 1.84832 -0.00034 0.00000 0.13454 0.13339 1.98171 D32 2.53834 -0.00071 0.00000 -0.02309 -0.02288 2.51547 D33 -0.42317 -0.00044 0.00000 0.05657 0.05699 -0.36618 D34 -2.35746 -0.00075 0.00000 0.11521 0.11428 -2.24318 D35 0.69083 -0.00042 0.00000 0.01112 0.01135 0.70218 D36 2.83678 -0.00011 0.00000 0.01965 0.01988 2.85666 D37 -1.41130 -0.00011 0.00000 0.02096 0.02122 -1.39008 D38 -1.42588 -0.00043 0.00000 0.01265 0.01268 -1.41321 D39 0.72007 -0.00012 0.00000 0.02119 0.02120 0.74127 D40 2.75518 -0.00012 0.00000 0.02249 0.02254 2.77772 D41 2.81658 0.00002 0.00000 0.01532 0.01541 2.83199 D42 -1.32065 0.00032 0.00000 0.02385 0.02393 -1.29672 D43 0.71445 0.00032 0.00000 0.02516 0.02527 0.73973 D44 -0.82487 0.00033 0.00000 0.00708 0.00747 -0.81740 D45 -3.00226 -0.00036 0.00000 -0.01132 -0.01088 -3.01313 D46 1.31441 0.00060 0.00000 0.02559 0.02601 1.34043 D47 -2.97148 0.00040 0.00000 0.00179 0.00191 -2.96957 D48 1.13431 -0.00029 0.00000 -0.01661 -0.01643 1.11788 D49 -0.83221 0.00067 0.00000 0.02029 0.02046 -0.81175 D50 1.28458 0.00017 0.00000 0.00511 0.00521 1.28979 D51 -0.89281 -0.00052 0.00000 -0.01329 -0.01314 -0.90595 D52 -2.85932 0.00045 0.00000 0.02362 0.02375 -2.83557 D53 -0.11293 0.00112 0.00000 0.00033 0.00085 -0.11209 D54 -2.15787 0.00165 0.00000 0.03247 0.03381 -2.12406 D55 2.09149 0.00084 0.00000 0.00622 0.00645 2.09794 D56 -2.27861 0.00009 0.00000 -0.00031 0.00087 -2.27773 D57 1.95964 0.00062 0.00000 0.03182 0.03384 1.99347 D58 -0.07418 -0.00019 0.00000 0.00558 0.00647 -0.06771 D59 1.97787 0.00008 0.00000 0.00716 0.00722 1.98509 D60 -0.06707 0.00061 0.00000 0.03929 0.04018 -0.02689 D61 -2.10089 -0.00020 0.00000 0.01305 0.01282 -2.08807 D62 0.77794 0.00091 0.00000 -0.00882 -0.00943 0.76850 D63 2.87538 0.00016 0.00000 -0.03715 -0.03670 2.83868 D64 -1.33009 0.00149 0.00000 0.00329 0.00358 -1.32652 D65 0.97413 0.00119 0.00000 0.07760 0.07662 1.05075 D66 3.07158 0.00044 0.00000 0.04927 0.04935 3.12093 D67 -1.13390 0.00177 0.00000 0.08971 0.08963 -1.04427 D68 -2.07786 0.00058 0.00000 0.05181 0.05127 -2.02659 D69 0.01959 -0.00016 0.00000 0.02349 0.02400 0.04359 D70 2.09730 0.00116 0.00000 0.06392 0.06428 2.16158 D71 -1.29891 -0.00014 0.00000 -0.14340 -0.14236 -1.44128 D72 1.85172 0.00014 0.00000 -0.14304 -0.14199 1.70973 D73 -0.01945 0.00002 0.00000 -0.02857 -0.02925 -0.04870 D74 3.13118 0.00030 0.00000 -0.02822 -0.02888 3.10230 D75 -3.07482 -0.00056 0.00000 -0.05345 -0.05371 -3.12853 D76 0.07581 -0.00028 0.00000 -0.05309 -0.05334 0.02248 D77 2.20111 -0.00050 0.00000 -0.04555 -0.04659 2.15452 D78 -0.93504 -0.00040 0.00000 -0.03870 -0.03949 -0.97453 D79 -0.01354 0.00024 0.00000 -0.01071 -0.01080 -0.02434 D80 3.13350 0.00035 0.00000 -0.00386 -0.00371 3.12979 D81 -2.13468 -0.00051 0.00000 -0.04508 -0.04492 -2.17961 D82 1.01236 -0.00040 0.00000 -0.03822 -0.03783 0.97453 D83 0.00234 -0.00024 0.00000 -0.00592 -0.00609 -0.00375 D84 3.13926 -0.00032 0.00000 -0.01174 -0.01205 3.12721 D85 0.01012 0.00013 0.00000 0.02066 0.02084 0.03096 D86 -3.13813 -0.00007 0.00000 0.02041 0.02059 -3.11754 Item Value Threshold Converged? Maximum Force 0.010265 0.000450 NO RMS Force 0.001210 0.000300 NO Maximum Displacement 0.192133 0.001800 NO RMS Displacement 0.029149 0.001200 NO Predicted change in Energy=-8.553122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559049 -0.090149 -1.108348 2 6 0 2.471243 -1.109662 -0.750741 3 6 0 2.844352 -1.298623 0.547709 4 6 0 2.467298 -0.333466 1.605052 5 6 0 1.930176 0.975556 1.067022 6 6 0 1.008857 0.800290 -0.136290 7 1 0 3.436461 -2.176741 0.851552 8 1 0 2.821076 -1.796217 -1.540431 9 1 0 1.179205 -0.052888 -2.143829 10 1 0 1.698315 -0.825561 2.266340 11 1 0 3.363805 -0.125135 2.251845 12 1 0 1.396102 1.530428 1.882055 13 1 0 2.791358 1.622633 0.745001 14 1 0 0.753745 1.810002 -0.568865 15 6 0 -1.030937 -0.853810 -0.269227 16 6 0 -0.459614 0.279810 0.387222 17 6 0 -1.493262 1.377034 0.103180 18 8 0 -2.525833 0.884202 -0.674149 19 1 0 -0.596755 -1.844144 -0.323429 20 1 0 -0.282570 0.149843 1.484679 21 6 0 -2.249816 -0.501852 -0.944070 22 8 0 -3.085717 -1.048201 -1.652241 23 8 0 -1.535272 2.555123 0.429853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413997 0.000000 3 C 2.419698 1.364143 0.000000 4 C 2.871700 2.480374 1.480430 0.000000 5 C 2.450652 2.818713 2.505453 1.513775 0.000000 6 C 1.428458 2.482749 2.870946 2.538646 1.525616 7 H 3.423413 2.153520 1.101820 2.214657 3.500329 8 H 2.165658 1.103336 2.146734 3.486957 3.908354 9 H 1.103580 2.174127 3.401315 3.973917 3.454159 10 H 3.456696 3.127444 2.119170 1.127295 2.176269 11 H 3.814350 3.283516 2.133304 1.124930 2.161162 12 H 3.405192 3.880414 3.446946 2.167554 1.121337 13 H 2.808400 3.131318 2.928390 2.161256 1.124296 14 H 2.133103 3.392243 3.909082 3.500947 2.180920 15 C 2.827602 3.544374 3.985362 4.002665 3.728314 16 C 2.539410 3.437371 3.665160 3.228937 2.580172 17 C 3.596807 4.757114 5.115822 4.568092 3.579120 18 O 4.221866 5.380718 5.924234 5.622173 4.784980 19 H 2.887921 3.183500 3.591336 3.922959 4.033539 20 H 3.189505 3.763899 3.571219 2.794610 2.398433 21 C 3.834572 4.763949 5.367569 5.364470 4.868219 22 O 4.773628 5.629945 6.329945 6.477405 6.053854 23 O 4.351821 5.556673 5.834925 5.074013 3.861392 6 7 8 9 10 6 C 0.000000 7 H 3.966335 0.000000 8 H 3.463755 2.499016 0.000000 9 H 2.187954 4.310251 2.469620 0.000000 10 H 2.981841 2.616957 4.085862 4.507337 0.000000 11 H 3.479279 2.484992 4.179525 4.909139 1.806838 12 H 2.181003 4.355239 4.981016 4.331474 2.406178 13 H 2.151798 3.855225 4.112495 3.708334 3.082673 14 H 1.127706 5.010855 4.268794 2.476263 3.984570 15 C 2.629539 4.792071 4.164384 3.006715 3.725415 16 C 1.643585 4.629217 4.334589 3.033584 3.067506 17 C 2.578871 6.123034 5.602185 3.773036 4.440366 18 O 3.576362 6.873579 6.043552 4.094557 5.423394 19 H 3.099361 4.214029 3.628355 3.110705 3.607182 20 H 2.172188 4.432272 4.750900 3.917135 2.342288 21 C 3.600976 6.193808 5.267349 3.660488 5.098947 22 O 4.741366 7.076820 5.955017 4.407024 6.188037 23 O 3.142061 6.876518 6.464823 4.560037 5.025714 11 12 13 14 15 11 H 0.000000 12 H 2.597978 0.000000 13 H 2.377598 1.802258 0.000000 14 H 4.302740 2.549077 2.431711 0.000000 15 C 5.118646 4.025310 4.665980 3.220367 0.000000 16 C 4.273094 2.691143 3.535534 2.174357 1.429136 17 C 5.519454 3.396520 4.339380 2.384983 2.308483 18 O 6.653424 4.725819 5.552638 3.409373 2.327952 19 H 5.027232 4.497040 4.963809 3.903443 1.082688 20 H 3.736336 2.209493 3.487874 2.836744 2.154892 21 C 6.470590 5.040819 5.725367 3.808783 1.436994 22 O 7.595411 6.263168 6.886227 4.907595 2.484478 23 O 5.874045 3.428096 4.437182 2.606193 3.516232 16 17 18 19 20 16 C 0.000000 17 C 1.533951 0.000000 18 O 2.400221 1.383231 0.000000 19 H 2.243884 3.370712 3.359794 0.000000 20 H 1.119217 2.209143 3.198758 2.709972 0.000000 21 C 2.363928 2.280201 1.438814 2.218006 3.192739 22 O 3.580424 3.391044 2.237032 2.931585 4.374152 23 O 2.517122 1.223264 2.234281 4.560899 2.909862 21 22 23 21 C 0.000000 22 O 1.224228 0.000000 23 O 3.426854 4.441051 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251342 0.696336 -1.199876 2 6 0 -2.369624 1.393166 -0.686788 3 6 0 -3.079341 0.906185 0.371531 4 6 0 -2.834027 -0.453926 0.902186 5 6 0 -1.984763 -1.315357 -0.007869 6 6 0 -0.830724 -0.554843 -0.653872 7 1 0 -3.856420 1.510294 0.866713 8 1 0 -2.612789 2.378612 -1.119360 9 1 0 -0.624139 1.183804 -1.965959 10 1 0 -2.339547 -0.349652 1.909861 11 1 0 -3.820427 -0.965460 1.077733 12 1 0 -1.592044 -2.197529 0.562167 13 1 0 -2.628166 -1.723968 -0.834374 14 1 0 -0.323466 -1.212067 -1.417068 15 6 0 0.897978 0.964720 0.617739 16 6 0 0.362517 -0.350626 0.457813 17 6 0 1.590529 -1.150333 0.004536 18 8 0 2.695780 -0.325812 -0.104616 19 1 0 0.343930 1.846081 0.915138 20 1 0 -0.100528 -0.786691 1.378728 21 6 0 2.285840 1.007616 0.247670 22 8 0 3.177568 1.842183 0.163693 23 8 0 1.730569 -2.334004 -0.270577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4899488 0.5627817 0.4569184 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.5800099530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.002901 0.001398 -0.003720 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.247569401005E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098002 -0.000682319 -0.000028462 2 6 -0.000482161 -0.003259904 0.002606223 3 6 -0.000676545 0.005856125 -0.004287570 4 6 0.000281942 -0.004552052 0.001595209 5 6 -0.001913729 0.002720238 -0.002262875 6 6 0.004622095 0.001865426 0.002119615 7 1 0.000692962 0.000908744 0.000058984 8 1 -0.000260160 0.000030559 0.000150985 9 1 0.000156761 0.000026042 -0.000017686 10 1 0.000162572 -0.000101438 0.000244600 11 1 0.000050426 -0.000169904 0.000332242 12 1 -0.000598173 -0.000311746 0.000070945 13 1 -0.000038008 0.000007765 -0.000008956 14 1 0.001051218 -0.000113771 -0.000647285 15 6 0.000942593 -0.008043611 -0.003444770 16 6 -0.005498101 0.000463448 -0.000537040 17 6 -0.001605159 0.001555149 -0.000875690 18 8 0.001675029 0.000327732 0.000462434 19 1 -0.000298833 -0.001527218 0.001247176 20 1 0.001050356 -0.000026206 0.000422325 21 6 0.000084156 0.003821215 0.001252259 22 8 0.000703936 0.000707036 0.000978110 23 8 -0.000005174 0.000498688 0.000569226 ------------------------------------------------------------------- Cartesian Forces: Max 0.008043611 RMS 0.002031733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003229975 RMS 0.000708798 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 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 --- -0.01777 -0.00049 0.00303 0.00508 0.00727 Eigenvalues --- 0.00931 0.01499 0.01571 0.01890 0.02103 Eigenvalues --- 0.02269 0.02591 0.02888 0.03030 0.03064 Eigenvalues --- 0.03267 0.03594 0.03619 0.03820 0.03999 Eigenvalues --- 0.04383 0.04705 0.04870 0.05577 0.05904 Eigenvalues --- 0.06258 0.06380 0.06731 0.07360 0.08461 Eigenvalues --- 0.09484 0.09682 0.09951 0.10091 0.11370 Eigenvalues --- 0.12169 0.13954 0.14522 0.18403 0.21822 Eigenvalues --- 0.24011 0.25510 0.27493 0.30391 0.33493 Eigenvalues --- 0.34689 0.37740 0.38090 0.39488 0.39600 Eigenvalues --- 0.39669 0.39973 0.40068 0.40568 0.40798 Eigenvalues --- 0.42897 0.43754 0.44861 0.49983 0.56195 Eigenvalues --- 0.60434 0.92612 0.94087 Eigenvectors required to have negative eigenvalues: R8 D31 D28 D40 D34 1 -0.25541 0.22971 0.18203 0.17174 0.17134 D43 D39 D53 D38 D21 1 0.16324 0.16071 0.15699 0.15685 -0.15623 RFO step: Lambda0=7.992571762D-07 Lambda=-1.59291459D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07218877 RMS(Int)= 0.01849673 Iteration 2 RMS(Cart)= 0.01952484 RMS(Int)= 0.00296994 Iteration 3 RMS(Cart)= 0.00050038 RMS(Int)= 0.00293697 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00293697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67207 -0.00028 0.00000 0.00709 0.00517 2.67724 R2 2.69939 0.00055 0.00000 -0.01365 -0.01420 2.68519 R3 2.08546 -0.00004 0.00000 -0.00031 -0.00031 2.08516 R4 2.57786 -0.00323 0.00000 -0.02224 -0.02370 2.55416 R5 2.08500 -0.00021 0.00000 0.00073 0.00073 2.08574 R6 2.79761 -0.00023 0.00000 -0.00557 -0.00230 2.79531 R7 2.08214 -0.00034 0.00000 -0.00066 -0.00066 2.08148 R8 7.53124 -0.00051 0.00000 0.02213 0.02029 7.55153 R9 2.86062 0.00297 0.00000 0.04333 0.04848 2.90910 R10 2.13028 0.00008 0.00000 -0.00160 -0.00160 2.12868 R11 2.12581 0.00020 0.00000 -0.00202 -0.00202 2.12379 R12 2.88300 -0.00219 0.00000 -0.02322 -0.02189 2.86110 R13 2.11902 0.00018 0.00000 0.00055 0.00055 2.11957 R14 2.12461 -0.00002 0.00000 0.00086 0.00086 2.12547 R15 2.13106 -0.00009 0.00000 0.00022 0.00022 2.13127 R16 3.10592 0.00314 0.00000 0.09796 0.09865 3.20458 R17 2.70068 0.00135 0.00000 -0.01803 -0.02518 2.67549 R18 2.04598 0.00121 0.00000 0.00591 0.00591 2.05190 R19 2.71553 -0.00049 0.00000 0.00241 -0.00006 2.71547 R20 2.89875 0.00113 0.00000 0.00660 0.00609 2.90484 R21 2.11501 0.00058 0.00000 -0.00645 -0.00645 2.10857 R22 2.61393 -0.00129 0.00000 -0.00432 0.00029 2.61422 R23 2.31163 0.00063 0.00000 0.00126 0.00126 2.31290 R24 2.71896 0.00074 0.00000 0.00751 0.01097 2.72994 R25 2.31346 -0.00136 0.00000 -0.00323 -0.00323 2.31023 A1 2.12448 0.00020 0.00000 -0.01075 -0.00851 2.11598 A2 2.07566 -0.00015 0.00000 -0.00258 -0.00380 2.07186 A3 2.07703 -0.00002 0.00000 0.01289 0.01183 2.08886 A4 2.11419 -0.00020 0.00000 0.00618 0.00735 2.12154 A5 2.06257 0.00010 0.00000 -0.00803 -0.00868 2.05389 A6 2.10406 0.00014 0.00000 0.00123 0.00060 2.10466 A7 2.11747 0.00141 0.00000 0.01383 0.01212 2.12959 A8 2.11749 -0.00052 0.00000 -0.00524 -0.00572 2.11177 A9 1.07409 0.00017 0.00000 0.02860 0.02927 1.10336 A10 2.04822 -0.00090 0.00000 -0.00861 -0.00650 2.04172 A11 1.39589 0.00044 0.00000 -0.00612 -0.00879 1.38710 A12 2.30235 0.00007 0.00000 -0.02678 -0.02616 2.27619 A13 1.98262 -0.00107 0.00000 -0.02041 -0.02017 1.96245 A14 1.88401 0.00018 0.00000 0.00179 0.00192 1.88593 A15 1.90541 0.00042 0.00000 0.00788 0.00753 1.91294 A16 1.92190 0.00078 0.00000 0.00544 0.00528 1.92718 A17 1.90391 0.00004 0.00000 0.00101 0.00100 1.90490 A18 1.86209 -0.00032 0.00000 0.00592 0.00592 1.86801 A19 1.97716 -0.00029 0.00000 0.00176 0.00056 1.97772 A20 1.91618 0.00051 0.00000 -0.00270 -0.00180 1.91438 A21 1.90467 -0.00030 0.00000 -0.00628 -0.00653 1.89814 A22 1.92038 -0.00012 0.00000 0.01074 0.01087 1.93125 A23 1.87841 0.00009 0.00000 -0.00317 -0.00258 1.87582 A24 1.86315 0.00013 0.00000 -0.00069 -0.00088 1.86228 A25 1.95600 0.00035 0.00000 0.01539 0.01425 1.97024 A26 1.96518 -0.00020 0.00000 -0.01013 -0.01125 1.95392 A27 1.94279 -0.00057 0.00000 0.00009 0.00072 1.94352 A28 1.91379 -0.00006 0.00000 -0.00505 -0.00280 1.91099 A29 1.90150 0.00011 0.00000 -0.00210 -0.00247 1.89903 A30 1.77583 0.00036 0.00000 0.00021 0.00007 1.77590 A31 1.16544 0.00065 0.00000 0.01807 0.02093 1.18636 A32 1.06812 0.00034 0.00000 0.07860 0.09280 1.16092 A33 2.81891 -0.00103 0.00000 -0.18079 -0.18267 2.63624 A34 2.19967 0.00080 0.00000 0.02759 0.00971 2.20938 A35 1.93962 -0.00111 0.00000 -0.02147 -0.01677 1.92285 A36 2.14204 0.00031 0.00000 -0.00026 0.00820 2.15024 A37 2.05111 -0.00051 0.00000 0.02346 0.02225 2.07337 A38 1.89289 -0.00002 0.00000 -0.04685 -0.04265 1.85025 A39 1.78009 -0.00025 0.00000 -0.05122 -0.05114 1.72895 A40 1.78539 0.00089 0.00000 0.02445 0.02120 1.80659 A41 2.00593 -0.00008 0.00000 0.02450 0.02378 2.02971 A42 1.95113 -0.00003 0.00000 0.02423 0.02358 1.97471 A43 1.93075 -0.00109 0.00000 -0.01878 -0.02259 1.90815 A44 2.29504 0.00029 0.00000 -0.00822 -0.00669 2.28835 A45 2.05734 0.00080 0.00000 0.02742 0.02899 2.08632 A46 1.88120 0.00099 0.00000 0.00183 0.00222 1.88343 A47 1.88658 0.00031 0.00000 0.00871 0.00211 1.88869 A48 2.40612 0.00006 0.00000 0.00449 0.00761 2.41372 A49 1.99046 -0.00037 0.00000 -0.01299 -0.00988 1.98057 D1 0.02119 -0.00011 0.00000 0.01985 0.02053 0.04171 D2 3.08933 0.00046 0.00000 0.01021 0.00996 3.09928 D3 -3.00155 -0.00046 0.00000 0.02325 0.02428 -2.97727 D4 0.06659 0.00011 0.00000 0.01362 0.01371 0.08030 D5 0.46715 -0.00039 0.00000 -0.01609 -0.01589 0.45125 D6 2.63452 -0.00035 0.00000 -0.01866 -0.01732 2.61720 D7 -1.66733 -0.00037 0.00000 -0.02449 -0.02356 -1.69089 D8 -2.79339 -0.00005 0.00000 -0.02052 -0.02073 -2.81412 D9 -0.62602 -0.00001 0.00000 -0.02309 -0.02216 -0.64818 D10 1.35531 -0.00003 0.00000 -0.02892 -0.02840 1.32691 D11 -0.15424 0.00121 0.00000 -0.00573 -0.00629 -0.16053 D12 2.98503 0.00087 0.00000 -0.01885 -0.01946 2.96558 D13 0.82029 0.00060 0.00000 0.00136 -0.00070 0.81959 D14 3.06254 0.00063 0.00000 0.00451 0.00496 3.06750 D15 -0.08137 0.00029 0.00000 -0.00861 -0.00821 -0.08958 D16 -2.24611 0.00002 0.00000 0.01160 0.01055 -2.23556 D17 -0.22428 -0.00082 0.00000 0.00276 0.00261 -0.22168 D18 1.91218 -0.00040 0.00000 -0.00249 -0.00251 1.90967 D19 -2.35326 -0.00046 0.00000 0.00962 0.00958 -2.34368 D20 2.91954 -0.00050 0.00000 0.01538 0.01527 2.93481 D21 -1.22718 -0.00007 0.00000 0.01012 0.01016 -1.21702 D22 0.79056 -0.00013 0.00000 0.02223 0.02225 0.81282 D23 -1.05545 -0.00038 0.00000 -0.02069 -0.02059 -1.07605 D24 1.08101 0.00004 0.00000 -0.02594 -0.02571 1.05530 D25 3.09876 -0.00002 0.00000 -0.01383 -0.01361 3.08514 D26 -1.88378 -0.00053 0.00000 0.06220 0.06587 -1.81791 D27 1.51776 0.00006 0.00000 0.31589 0.30747 1.82523 D28 -0.35925 -0.00156 0.00000 0.15055 0.14928 -0.20997 D29 0.45718 0.00087 0.00000 0.06480 0.06805 0.52522 D30 -2.42447 0.00146 0.00000 0.31849 0.30965 -2.11482 D31 1.98171 -0.00016 0.00000 0.15315 0.15146 2.13317 D32 2.51547 0.00007 0.00000 0.03995 0.04499 2.56045 D33 -0.36618 0.00066 0.00000 0.29364 0.28659 -0.07959 D34 -2.24318 -0.00096 0.00000 0.12831 0.12840 -2.11479 D35 0.70218 -0.00011 0.00000 -0.00702 -0.00674 0.69544 D36 2.85666 -0.00010 0.00000 0.00620 0.00649 2.86314 D37 -1.39008 0.00017 0.00000 0.00022 0.00068 -1.38940 D38 -1.41321 -0.00018 0.00000 0.00082 0.00084 -1.41236 D39 0.74127 -0.00016 0.00000 0.01404 0.01407 0.75534 D40 2.77772 0.00010 0.00000 0.00806 0.00827 2.78598 D41 2.83199 -0.00026 0.00000 -0.01004 -0.00997 2.82201 D42 -1.29672 -0.00025 0.00000 0.00318 0.00325 -1.29347 D43 0.73973 0.00002 0.00000 -0.00280 -0.00255 0.73718 D44 -0.81740 0.00080 0.00000 0.00715 0.00782 -0.80957 D45 -3.01313 0.00085 0.00000 0.01291 0.01422 -2.99892 D46 1.34043 0.00040 0.00000 0.01627 0.01678 1.35720 D47 -2.96957 0.00044 0.00000 0.00130 0.00149 -2.96808 D48 1.11788 0.00049 0.00000 0.00706 0.00789 1.12577 D49 -0.81175 0.00004 0.00000 0.01041 0.01045 -0.80130 D50 1.28979 0.00030 0.00000 -0.00181 -0.00179 1.28800 D51 -0.90595 0.00035 0.00000 0.00395 0.00461 -0.90134 D52 -2.83557 -0.00010 0.00000 0.00730 0.00717 -2.82840 D53 -0.11209 0.00068 0.00000 0.07798 0.08074 -0.03135 D54 -2.12406 -0.00013 0.00000 0.06653 0.07181 -2.05225 D55 2.09794 0.00004 0.00000 0.08385 0.08441 2.18235 D56 -2.27773 0.00055 0.00000 0.05985 0.06386 -2.21387 D57 1.99347 -0.00027 0.00000 0.04840 0.05494 2.04841 D58 -0.06771 -0.00010 0.00000 0.06572 0.06754 -0.00017 D59 1.98509 0.00040 0.00000 0.06628 0.06796 2.05305 D60 -0.02689 -0.00042 0.00000 0.05483 0.05903 0.03214 D61 -2.08807 -0.00025 0.00000 0.07216 0.07163 -2.01644 D62 0.76850 -0.00114 0.00000 -0.04589 -0.04865 0.71985 D63 2.83868 -0.00080 0.00000 -0.07441 -0.07480 2.76388 D64 -1.32652 -0.00029 0.00000 -0.01492 -0.01602 -1.34253 D65 1.05075 -0.00027 0.00000 0.24907 0.25049 1.30124 D66 3.12093 0.00006 0.00000 0.22055 0.22434 -2.93792 D67 -1.04427 0.00058 0.00000 0.28004 0.28312 -0.76115 D68 -2.02659 -0.00020 0.00000 0.14782 0.14631 -1.88028 D69 0.04359 0.00014 0.00000 0.11930 0.12016 0.16375 D70 2.16158 0.00065 0.00000 0.17879 0.17894 2.34052 D71 -1.44128 0.00100 0.00000 -0.10714 -0.10359 -1.54486 D72 1.70973 0.00089 0.00000 -0.13957 -0.13665 1.57308 D73 -0.04870 -0.00011 0.00000 -0.08746 -0.08740 -0.13610 D74 3.10230 -0.00022 0.00000 -0.11988 -0.12047 2.98184 D75 -3.12853 -0.00007 0.00000 -0.18603 -0.18748 2.96718 D76 0.02248 -0.00017 0.00000 -0.21845 -0.22054 -0.19807 D77 2.15452 -0.00021 0.00000 -0.09737 -0.09932 2.05520 D78 -0.97453 -0.00014 0.00000 -0.13981 -0.14145 -1.11598 D79 -0.02434 -0.00010 0.00000 -0.11504 -0.11531 -0.13964 D80 3.12979 -0.00003 0.00000 -0.15748 -0.15743 2.97236 D81 -2.17961 -0.00054 0.00000 -0.17240 -0.17201 -2.35162 D82 0.97453 -0.00047 0.00000 -0.21484 -0.21414 0.76039 D83 -0.00375 0.00002 0.00000 0.06656 0.06505 0.06130 D84 3.12721 -0.00004 0.00000 0.10229 0.10130 -3.05467 D85 0.03096 0.00010 0.00000 0.00958 0.00981 0.04077 D86 -3.11754 0.00017 0.00000 0.03348 0.03388 -3.08367 Item Value Threshold Converged? Maximum Force 0.003230 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.671792 0.001800 NO RMS Displacement 0.084035 0.001200 NO Predicted change in Energy=-1.476210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532793 -0.061432 -1.110411 2 6 0 2.460943 -1.078716 -0.777542 3 6 0 2.848430 -1.292353 0.499579 4 6 0 2.490262 -0.363434 1.593605 5 6 0 1.930568 0.972025 1.070976 6 6 0 1.008179 0.810605 -0.118742 7 1 0 3.437634 -2.182140 0.772271 8 1 0 2.799285 -1.748801 -1.586688 9 1 0 1.129322 -0.027258 -2.136849 10 1 0 1.733869 -0.875494 2.252811 11 1 0 3.395737 -0.160637 2.227680 12 1 0 1.411197 1.515639 1.903316 13 1 0 2.789378 1.621971 0.746816 14 1 0 0.756766 1.825941 -0.540486 15 6 0 -1.073393 -0.880371 -0.147230 16 6 0 -0.505820 0.280532 0.431286 17 6 0 -1.503392 1.390218 0.062035 18 8 0 -2.443147 0.886421 -0.819328 19 1 0 -0.769961 -1.907397 0.032068 20 1 0 -0.288522 0.232232 1.524663 21 6 0 -2.177171 -0.522607 -0.994896 22 8 0 -2.913922 -1.059550 -1.809419 23 8 0 -1.587770 2.553082 0.434375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416732 0.000000 3 C 2.416223 1.351601 0.000000 4 C 2.884381 2.476858 1.479212 0.000000 5 C 2.446366 2.811380 2.509258 1.539431 0.000000 6 C 1.420942 2.472665 2.862041 2.550896 1.514030 7 H 3.416183 2.138549 1.101472 2.209025 3.508451 8 H 2.162882 1.103724 2.136181 3.482672 3.901377 9 H 1.103418 2.174050 3.392131 3.985155 3.454085 10 H 3.466177 3.122975 2.118924 1.126449 2.201987 11 H 3.824036 3.278424 2.136974 1.123861 2.183485 12 H 3.403599 3.875518 3.452671 2.188885 1.121629 13 H 2.803952 3.118533 2.925389 2.179072 1.124751 14 H 2.118776 3.376010 3.896223 3.514643 2.168823 15 C 2.896651 3.595576 3.996097 3.999671 3.733521 16 C 2.578704 3.480015 3.705351 3.277527 2.612154 17 C 3.563753 4.745153 5.130886 4.622799 3.603461 18 O 4.097714 5.283333 5.872595 5.632309 4.765497 19 H 3.164731 3.432335 3.699946 3.930811 4.082065 20 H 3.216681 3.818152 3.635330 2.842747 2.382747 21 C 3.740302 4.676388 5.299305 5.339532 4.834798 22 O 4.610654 5.473053 6.212115 6.424201 5.991081 23 O 4.354304 5.572322 5.871243 5.145894 3.909438 6 7 8 9 10 6 C 0.000000 7 H 3.956346 0.000000 8 H 3.451592 2.481927 0.000000 9 H 2.188480 4.293577 2.460725 0.000000 10 H 2.998969 2.608090 4.079158 4.511551 0.000000 11 H 3.485604 2.491273 4.174617 4.919709 1.809270 12 H 2.179040 4.365693 4.976292 4.333926 2.437987 13 H 2.140134 3.859033 4.099688 3.713659 3.101524 14 H 1.127822 4.997508 4.247965 2.474170 4.006867 15 C 2.682006 4.784292 4.221830 3.088420 3.693364 16 C 1.695790 4.661743 4.371972 3.060023 3.109751 17 C 2.583916 6.138396 5.575371 3.711537 4.518053 18 O 3.522531 6.821498 5.917460 3.915764 5.476298 19 H 3.251471 4.281033 3.922378 3.441860 3.502240 20 H 2.171803 4.503279 4.810359 3.935007 2.418123 21 C 3.562521 6.115796 5.159350 3.533033 5.095916 22 O 4.662483 6.947489 5.758942 4.185768 6.175561 23 O 3.175077 6.913116 6.468164 4.544440 5.108338 11 12 13 14 15 11 H 0.000000 12 H 2.617921 0.000000 13 H 2.395479 1.802270 0.000000 14 H 4.309687 2.548869 2.414594 0.000000 15 C 5.111882 4.014822 4.688500 3.290631 0.000000 16 C 4.317847 2.714280 3.571743 2.219628 1.415809 17 C 5.576435 3.449765 4.353218 2.379327 2.320402 18 O 6.668820 4.760744 5.511185 3.346624 2.334416 19 H 5.022442 4.469474 5.063220 4.073883 1.085818 20 H 3.771252 2.163229 3.465529 2.810226 2.156184 21 C 6.447738 5.042864 5.683255 3.785519 1.436962 22 O 7.544402 6.254811 6.800921 4.838408 2.486469 23 O 5.951096 3.496838 4.485979 2.641200 3.520149 16 17 18 19 20 16 C 0.000000 17 C 1.537173 0.000000 18 O 2.384193 1.383384 0.000000 19 H 2.239683 3.378326 3.365984 0.000000 20 H 1.115806 2.226235 3.250333 2.652854 0.000000 21 C 2.339326 2.286915 1.444620 2.225430 3.238048 22 O 3.551836 3.390177 2.233542 2.950676 4.435936 23 O 2.516964 1.223932 2.254152 4.552640 2.874564 21 22 23 21 C 0.000000 22 O 1.222521 0.000000 23 O 3.442394 4.454705 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192918 0.687378 -1.192631 2 6 0 -2.325742 1.388695 -0.710972 3 6 0 -3.065840 0.916348 0.316631 4 6 0 -2.866337 -0.441897 0.867481 5 6 0 -1.983182 -1.319374 -0.038015 6 6 0 -0.817099 -0.569336 -0.646274 7 1 0 -3.840048 1.539494 0.791535 8 1 0 -2.540453 2.378629 -1.149307 9 1 0 -0.532440 1.185160 -1.923051 10 1 0 -2.402587 -0.339744 1.888944 11 1 0 -3.862907 -0.942338 1.007013 12 1 0 -1.622543 -2.212446 0.536799 13 1 0 -2.610936 -1.711905 -0.884720 14 1 0 -0.304821 -1.224154 -1.408354 15 6 0 0.901185 0.899087 0.797467 16 6 0 0.393280 -0.394836 0.528560 17 6 0 1.616467 -1.156718 -0.006461 18 8 0 2.663064 -0.270999 -0.190550 19 1 0 0.401635 1.688277 1.351209 20 1 0 -0.110047 -0.914625 1.377974 21 6 0 2.232091 1.028197 0.271272 22 8 0 3.062646 1.907839 0.095302 23 8 0 1.783504 -2.345792 -0.243551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4590079 0.5708351 0.4620750 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.4386399376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.002180 0.002883 -0.003386 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.242664781378E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002973484 0.001914803 0.001879086 2 6 -0.003658669 -0.004531001 -0.009414575 3 6 0.003275804 0.002210257 0.007484293 4 6 -0.006473028 0.009743492 -0.004663817 5 6 0.005768167 -0.010214534 0.008732170 6 6 0.007116719 0.002286205 -0.007117602 7 1 0.001965489 0.000572898 0.000564974 8 1 -0.000053780 -0.000159738 -0.000151315 9 1 0.000251144 0.000577720 0.000149479 10 1 0.000020340 0.001537891 -0.000185234 11 1 -0.000648664 0.000365723 -0.000313323 12 1 -0.000130184 -0.001461361 -0.000257178 13 1 0.000161325 -0.000737549 0.000711206 14 1 -0.002700838 -0.001396870 0.001053900 15 6 0.001939185 -0.008188739 0.001173113 16 6 -0.002359364 0.006301758 0.006487804 17 6 0.001758969 -0.003881685 0.000351265 18 8 0.001032464 0.001422782 0.000894668 19 1 0.000537914 0.000727888 -0.001763601 20 1 0.000089464 -0.000271691 0.000839114 21 6 -0.002999706 0.007463317 -0.003872623 22 8 -0.000959971 -0.000677723 0.001502163 23 8 -0.000959294 -0.003603844 -0.004083969 ------------------------------------------------------------------- Cartesian Forces: Max 0.010214534 RMS 0.003828307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011715440 RMS 0.001656244 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 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 --- -0.01925 0.00074 0.00330 0.00530 0.00789 Eigenvalues --- 0.00988 0.01502 0.01594 0.01906 0.02198 Eigenvalues --- 0.02299 0.02622 0.02949 0.03036 0.03078 Eigenvalues --- 0.03286 0.03615 0.03628 0.03874 0.03995 Eigenvalues --- 0.04412 0.04715 0.04870 0.05585 0.05876 Eigenvalues --- 0.06269 0.06389 0.06739 0.07378 0.08489 Eigenvalues --- 0.09475 0.09680 0.09941 0.10159 0.11360 Eigenvalues --- 0.12202 0.13936 0.14510 0.18545 0.21809 Eigenvalues --- 0.23958 0.25355 0.27594 0.30467 0.33499 Eigenvalues --- 0.34813 0.37687 0.38069 0.39482 0.39600 Eigenvalues --- 0.39669 0.39998 0.40028 0.40560 0.40767 Eigenvalues --- 0.42888 0.43759 0.44877 0.50099 0.56426 Eigenvalues --- 0.60577 0.92619 0.94095 Eigenvectors required to have negative eigenvalues: R8 D31 D28 D34 D54 1 -0.27492 0.24201 0.20028 0.18411 0.17198 D53 D57 D56 D40 D43 1 0.16967 0.16496 0.16265 0.16209 0.15499 RFO step: Lambda0=1.527580305D-04 Lambda=-2.71500319D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01990501 RMS(Int)= 0.00040840 Iteration 2 RMS(Cart)= 0.00041057 RMS(Int)= 0.00015499 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00015499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67724 0.00019 0.00000 0.00084 0.00090 2.67814 R2 2.68519 -0.00212 0.00000 -0.01709 -0.01713 2.66806 R3 2.08516 -0.00021 0.00000 -0.00003 -0.00003 2.08513 R4 2.55416 0.00776 0.00000 0.01651 0.01661 2.57077 R5 2.08574 0.00019 0.00000 -0.00101 -0.00101 2.08473 R6 2.79531 0.00156 0.00000 -0.00170 -0.00186 2.79345 R7 2.08148 0.00073 0.00000 0.00096 0.00096 2.08245 R8 7.55153 0.00007 0.00000 0.03578 0.03576 7.58728 R9 2.90910 -0.01172 0.00000 -0.04860 -0.04879 2.86031 R10 2.12868 -0.00082 0.00000 0.00085 0.00085 2.12953 R11 2.12379 -0.00063 0.00000 0.00209 0.00209 2.12588 R12 2.86110 0.00337 0.00000 0.00739 0.00745 2.86856 R13 2.11957 -0.00084 0.00000 0.00039 0.00039 2.11996 R14 2.12547 -0.00051 0.00000 0.00089 0.00089 2.12636 R15 2.13127 -0.00105 0.00000 -0.00432 -0.00432 2.12696 R16 3.20458 0.00165 0.00000 0.02731 0.02735 3.23193 R17 2.67549 0.00165 0.00000 0.01305 0.01346 2.68896 R18 2.05190 -0.00083 0.00000 -0.00503 -0.00503 2.04687 R19 2.71547 0.00459 0.00000 0.01491 0.01498 2.73045 R20 2.90484 -0.00286 0.00000 -0.01308 -0.01300 2.89183 R21 2.10857 0.00085 0.00000 -0.00333 -0.00333 2.10524 R22 2.61422 -0.00131 0.00000 0.00269 0.00251 2.61673 R23 2.31290 -0.00460 0.00000 -0.00340 -0.00340 2.30949 R24 2.72994 -0.00173 0.00000 -0.01642 -0.01660 2.71334 R25 2.31023 -0.00012 0.00000 0.00171 0.00171 2.31194 A1 2.11598 0.00060 0.00000 -0.00183 -0.00199 2.11398 A2 2.07186 0.00010 0.00000 0.00269 0.00276 2.07461 A3 2.08886 -0.00066 0.00000 -0.00045 -0.00037 2.08849 A4 2.12154 -0.00314 0.00000 -0.00760 -0.00761 2.11393 A5 2.05389 0.00156 0.00000 0.00722 0.00722 2.06111 A6 2.10466 0.00163 0.00000 0.00083 0.00082 2.10548 A7 2.12959 -0.00045 0.00000 -0.00138 -0.00139 2.12820 A8 2.11177 -0.00052 0.00000 -0.01171 -0.01164 2.10013 A9 1.10336 0.00027 0.00000 -0.00207 -0.00208 1.10129 A10 2.04172 0.00097 0.00000 0.01316 0.01309 2.05482 A11 1.38710 -0.00101 0.00000 -0.00258 -0.00265 1.38445 A12 2.27619 0.00032 0.00000 0.00759 0.00761 2.28380 A13 1.96245 0.00179 0.00000 0.01254 0.01241 1.97486 A14 1.88593 -0.00016 0.00000 0.00640 0.00643 1.89236 A15 1.91294 0.00016 0.00000 -0.01069 -0.01068 1.90227 A16 1.92718 -0.00041 0.00000 -0.00350 -0.00360 1.92358 A17 1.90490 -0.00175 0.00000 0.00021 0.00032 1.90523 A18 1.86801 0.00033 0.00000 -0.00594 -0.00595 1.86207 A19 1.97772 0.00092 0.00000 0.00390 0.00397 1.98169 A20 1.91438 -0.00076 0.00000 0.00386 0.00385 1.91824 A21 1.89814 -0.00076 0.00000 0.00084 0.00078 1.89892 A22 1.93125 0.00008 0.00000 -0.00968 -0.00973 1.92152 A23 1.87582 0.00003 0.00000 0.00459 0.00458 1.88040 A24 1.86228 0.00047 0.00000 -0.00381 -0.00379 1.85848 A25 1.97024 0.00134 0.00000 0.01192 0.01179 1.98203 A26 1.95392 -0.00059 0.00000 0.02402 0.02384 1.97776 A27 1.94352 0.00002 0.00000 0.00466 0.00481 1.94833 A28 1.91099 0.00182 0.00000 0.01085 0.00985 1.92084 A29 1.89903 -0.00185 0.00000 -0.02179 -0.02184 1.87719 A30 1.77590 -0.00099 0.00000 -0.03516 -0.03509 1.74082 A31 1.18636 -0.00047 0.00000 -0.01647 -0.01644 1.16992 A32 1.16092 0.00012 0.00000 0.01321 0.01330 1.17422 A33 2.63624 -0.00009 0.00000 -0.01173 -0.01209 2.62416 A34 2.20938 -0.00042 0.00000 -0.00389 -0.00378 2.20560 A35 1.92285 0.00021 0.00000 -0.00082 -0.00118 1.92167 A36 2.15024 0.00021 0.00000 0.00503 0.00524 2.15547 A37 2.07337 -0.00058 0.00000 0.00134 0.00106 2.07443 A38 1.85025 0.00062 0.00000 -0.02693 -0.02706 1.82319 A39 1.72895 0.00020 0.00000 0.00268 0.00277 1.73172 A40 1.80659 -0.00169 0.00000 -0.01025 -0.01033 1.79626 A41 2.02971 0.00014 0.00000 0.00687 0.00691 2.03662 A42 1.97471 0.00161 0.00000 0.02604 0.02597 2.00067 A43 1.90815 0.00287 0.00000 0.01674 0.01689 1.92504 A44 2.28835 0.00167 0.00000 0.01803 0.01782 2.30617 A45 2.08632 -0.00452 0.00000 -0.03414 -0.03436 2.05197 A46 1.88343 0.00019 0.00000 -0.00661 -0.00665 1.87677 A47 1.88869 -0.00150 0.00000 0.00379 0.00395 1.89265 A48 2.41372 0.00036 0.00000 -0.01771 -0.01784 2.39589 A49 1.98057 0.00115 0.00000 0.01419 0.01406 1.99463 D1 0.04171 -0.00047 0.00000 -0.01988 -0.01983 0.02188 D2 3.09928 0.00028 0.00000 -0.01374 -0.01372 3.08557 D3 -2.97727 -0.00086 0.00000 -0.02366 -0.02358 -3.00085 D4 0.08030 -0.00010 0.00000 -0.01752 -0.01747 0.06283 D5 0.45125 -0.00191 0.00000 -0.00205 -0.00204 0.44921 D6 2.61720 0.00108 0.00000 0.04041 0.04055 2.65775 D7 -1.69089 -0.00048 0.00000 0.01425 0.01433 -1.67656 D8 -2.81412 -0.00147 0.00000 0.00198 0.00195 -2.81217 D9 -0.64818 0.00152 0.00000 0.04444 0.04454 -0.60364 D10 1.32691 -0.00004 0.00000 0.01827 0.01832 1.34524 D11 -0.16053 0.00128 0.00000 0.01761 0.01766 -0.14287 D12 2.96558 0.00105 0.00000 0.02342 0.02339 2.98897 D13 0.81959 0.00046 0.00000 0.01274 0.01266 0.83226 D14 3.06750 0.00051 0.00000 0.01101 0.01110 3.07860 D15 -0.08958 0.00029 0.00000 0.01682 0.01684 -0.07274 D16 -2.23556 -0.00031 0.00000 0.00614 0.00611 -2.22946 D17 -0.22168 -0.00145 0.00000 -0.00032 -0.00031 -0.22199 D18 1.90967 -0.00093 0.00000 0.00778 0.00781 1.91748 D19 -2.34368 -0.00054 0.00000 -0.00148 -0.00146 -2.34514 D20 2.93481 -0.00122 0.00000 -0.00570 -0.00570 2.92911 D21 -1.21702 -0.00070 0.00000 0.00240 0.00242 -1.21461 D22 0.81282 -0.00031 0.00000 -0.00687 -0.00686 0.80596 D23 -1.07605 -0.00119 0.00000 0.00408 0.00417 -1.07187 D24 1.05530 -0.00067 0.00000 0.01219 0.01229 1.06759 D25 3.08514 -0.00028 0.00000 0.00292 0.00302 3.08816 D26 -1.81791 -0.00129 0.00000 -0.01643 -0.01654 -1.83445 D27 1.82523 -0.00105 0.00000 -0.01424 -0.01429 1.81094 D28 -0.20997 -0.00167 0.00000 -0.04374 -0.04362 -0.25359 D29 0.52522 -0.00120 0.00000 -0.01446 -0.01449 0.51074 D30 -2.11482 -0.00096 0.00000 -0.01226 -0.01224 -2.12706 D31 2.13317 -0.00158 0.00000 -0.04176 -0.04157 2.09159 D32 2.56045 -0.00071 0.00000 0.00251 0.00246 2.56291 D33 -0.07959 -0.00047 0.00000 0.00471 0.00470 -0.07489 D34 -2.11479 -0.00109 0.00000 -0.02479 -0.02463 -2.13942 D35 0.69544 -0.00026 0.00000 -0.02102 -0.02099 0.67445 D36 2.86314 -0.00006 0.00000 -0.02791 -0.02790 2.83525 D37 -1.38940 -0.00035 0.00000 -0.02985 -0.02986 -1.41925 D38 -1.41236 -0.00097 0.00000 -0.03525 -0.03520 -1.44756 D39 0.75534 -0.00078 0.00000 -0.04214 -0.04210 0.71324 D40 2.78598 -0.00106 0.00000 -0.04408 -0.04406 2.74192 D41 2.82201 -0.00009 0.00000 -0.02612 -0.02608 2.79594 D42 -1.29347 0.00010 0.00000 -0.03300 -0.03298 -1.32645 D43 0.73718 -0.00018 0.00000 -0.03494 -0.03494 0.70223 D44 -0.80957 0.00077 0.00000 0.01748 0.01757 -0.79201 D45 -2.99892 -0.00084 0.00000 -0.03112 -0.03124 -3.03016 D46 1.35720 0.00035 0.00000 0.01567 0.01569 1.37289 D47 -2.96808 0.00102 0.00000 0.01696 0.01706 -2.95102 D48 1.12577 -0.00059 0.00000 -0.03164 -0.03175 1.09401 D49 -0.80130 0.00060 0.00000 0.01514 0.01518 -0.78612 D50 1.28800 0.00039 0.00000 0.02406 0.02417 1.31217 D51 -0.90134 -0.00121 0.00000 -0.02454 -0.02464 -0.92598 D52 -2.82840 -0.00002 0.00000 0.02224 0.02230 -2.80611 D53 -0.03135 0.00125 0.00000 -0.01663 -0.01669 -0.04804 D54 -2.05225 0.00328 0.00000 0.01590 0.01566 -2.03659 D55 2.18235 0.00124 0.00000 -0.00476 -0.00481 2.17755 D56 -2.21387 0.00085 0.00000 -0.01945 -0.01938 -2.23325 D57 2.04841 0.00289 0.00000 0.01308 0.01297 2.06138 D58 -0.00017 0.00084 0.00000 -0.00758 -0.00750 -0.00767 D59 2.05305 0.00000 0.00000 -0.00635 -0.00655 2.04649 D60 0.03214 0.00204 0.00000 0.02618 0.02580 0.05794 D61 -2.01644 -0.00001 0.00000 0.00552 0.00533 -2.01111 D62 0.71985 0.00009 0.00000 0.01074 0.01069 0.73054 D63 2.76388 -0.00069 0.00000 -0.03024 -0.03030 2.73358 D64 -1.34253 0.00017 0.00000 -0.00033 -0.00040 -1.34293 D65 1.30124 0.00021 0.00000 0.01524 0.01528 1.31652 D66 -2.93792 -0.00057 0.00000 -0.02574 -0.02570 -2.96362 D67 -0.76115 0.00029 0.00000 0.00417 0.00420 -0.75695 D68 -1.88028 0.00024 0.00000 0.02392 0.02396 -1.85632 D69 0.16375 -0.00054 0.00000 -0.01706 -0.01702 0.14673 D70 2.34052 0.00032 0.00000 0.01285 0.01288 2.35339 D71 -1.54486 0.00095 0.00000 0.05449 0.05437 -1.49049 D72 1.57308 0.00129 0.00000 0.07176 0.07158 1.64466 D73 -0.13610 0.00034 0.00000 0.01809 0.01814 -0.11797 D74 2.98184 0.00068 0.00000 0.03536 0.03535 3.01718 D75 2.96718 0.00035 0.00000 0.02618 0.02628 2.99345 D76 -0.19807 0.00069 0.00000 0.04345 0.04349 -0.15458 D77 2.05520 -0.00091 0.00000 -0.00916 -0.00866 2.04654 D78 -1.11598 -0.00019 0.00000 0.01612 0.01665 -1.09933 D79 -0.13964 0.00034 0.00000 0.00822 0.00828 -0.13136 D80 2.97236 0.00105 0.00000 0.03351 0.03360 3.00595 D81 -2.35162 0.00037 0.00000 -0.00919 -0.00925 -2.36087 D82 0.76039 0.00109 0.00000 0.01610 0.01606 0.77644 D83 0.06130 -0.00013 0.00000 0.00288 0.00281 0.06410 D84 -3.05467 -0.00085 0.00000 -0.01992 -0.01924 -3.07391 D85 0.04077 -0.00003 0.00000 -0.01189 -0.01182 0.02895 D86 -3.08367 -0.00028 0.00000 -0.02396 -0.02418 -3.10785 Item Value Threshold Converged? Maximum Force 0.011715 0.000450 NO RMS Force 0.001656 0.000300 NO Maximum Displacement 0.104305 0.001800 NO RMS Displacement 0.019984 0.001200 NO Predicted change in Energy=-1.350108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534811 -0.057479 -1.113586 2 6 0 2.457759 -1.081458 -0.784778 3 6 0 2.854687 -1.284040 0.500552 4 6 0 2.492214 -0.349886 1.587349 5 6 0 1.927147 0.960273 1.082167 6 6 0 1.016345 0.803593 -0.122049 7 1 0 3.457136 -2.168333 0.764084 8 1 0 2.789511 -1.759707 -1.589111 9 1 0 1.135348 -0.010199 -2.141057 10 1 0 1.748119 -0.860347 2.262373 11 1 0 3.404999 -0.142226 2.211253 12 1 0 1.383749 1.486611 1.910539 13 1 0 2.779311 1.631198 0.782505 14 1 0 0.724032 1.815365 -0.519166 15 6 0 -1.088870 -0.889437 -0.142104 16 6 0 -0.504027 0.265986 0.447555 17 6 0 -1.475738 1.380443 0.053152 18 8 0 -2.422012 0.900129 -0.836398 19 1 0 -0.793709 -1.917399 0.029368 20 1 0 -0.277437 0.211560 1.536956 21 6 0 -2.189979 -0.507788 -0.996279 22 8 0 -2.940975 -1.054252 -1.792613 23 8 0 -1.551157 2.555868 0.379180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417209 0.000000 3 C 2.419084 1.360392 0.000000 4 C 2.880481 2.482614 1.478228 0.000000 5 C 2.451751 2.817037 2.497108 1.513613 0.000000 6 C 1.411877 2.463798 2.850499 2.535891 1.517974 7 H 3.417116 2.139865 1.101983 2.217113 3.497173 8 H 2.167482 1.103192 2.144108 3.487962 3.908669 9 H 1.103405 2.176204 3.399544 3.982146 3.458025 10 H 3.476665 3.136496 2.123210 1.126901 2.177061 11 H 3.815670 3.279576 2.129103 1.124969 2.162032 12 H 3.398877 3.874688 3.439219 2.169301 1.121835 13 H 2.827644 3.149329 2.929811 2.157520 1.125221 14 H 2.125616 3.386436 3.896900 3.500312 2.177829 15 C 2.918841 3.609499 4.015018 4.013264 3.743879 16 C 2.588175 3.479429 3.699507 3.264335 2.606794 17 C 3.534445 4.715452 5.104138 4.592651 3.579811 18 O 4.080477 5.267022 5.865286 5.620204 4.753913 19 H 3.191810 3.454516 3.732821 3.960011 4.097858 20 H 3.222110 3.813612 3.622313 2.826433 2.372255 21 C 3.753745 4.687783 5.318998 5.350047 4.840028 22 O 4.635439 5.492068 6.237076 6.437376 6.001773 23 O 4.310583 5.536817 5.845604 5.123663 3.890850 6 7 8 9 10 6 C 0.000000 7 H 3.946522 0.000000 8 H 3.444836 2.479964 0.000000 9 H 2.180094 4.299777 2.470158 0.000000 10 H 2.998276 2.622296 4.089899 4.526415 0.000000 11 H 3.470524 2.490407 4.175863 4.910331 1.806533 12 H 2.175526 4.355675 4.976173 4.326381 2.400993 13 H 2.147370 3.859562 4.137983 3.734168 3.075900 14 H 1.125536 4.998644 4.265223 2.476367 3.993138 15 C 2.701608 4.808630 4.230017 3.117053 3.718987 16 C 1.710264 4.660140 4.370221 3.076482 3.103925 17 C 2.563968 6.118209 5.545262 3.683233 4.505003 18 O 3.513106 6.822124 5.899261 3.896875 5.485585 19 H 3.271548 4.321164 3.934947 3.474107 3.544652 20 H 2.185560 4.495359 4.802536 3.946253 2.403766 21 C 3.572746 6.143793 5.168567 3.551888 5.123644 22 O 4.680038 6.979520 5.777331 4.222306 6.202267 23 O 3.148613 6.895594 6.429600 4.489276 5.109028 11 12 13 14 15 11 H 0.000000 12 H 2.613233 0.000000 13 H 2.361744 1.800267 0.000000 14 H 4.298248 2.539050 2.439762 0.000000 15 C 5.127521 3.996598 4.708644 3.277918 0.000000 16 C 4.307870 2.682153 3.571597 2.200740 1.422934 17 C 5.549551 3.411426 4.324382 2.314238 2.310876 18 O 6.657982 4.730057 5.496278 3.291791 2.337061 19 H 5.053811 4.457288 5.091780 4.066689 1.083157 20 H 3.760342 2.127171 3.453734 2.793344 2.165609 21 C 6.459541 5.019836 5.695014 3.757146 1.444891 22 O 7.558711 6.234786 6.823822 4.825831 2.486289 23 O 5.932932 3.478799 4.446418 2.555749 3.515050 16 17 18 19 20 16 C 0.000000 17 C 1.530292 0.000000 18 O 2.393604 1.384714 0.000000 19 H 2.241867 3.367713 3.367400 0.000000 20 H 1.114046 2.236937 3.272023 2.659290 0.000000 21 C 2.350706 2.275272 1.435838 2.233501 3.254621 22 O 3.563720 3.388437 2.236800 2.945402 4.447780 23 O 2.518873 1.222132 2.231029 4.550409 2.908366 21 22 23 21 C 0.000000 22 O 1.223423 0.000000 23 O 3.418475 4.436355 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186686 0.677613 -1.202026 2 6 0 -2.311990 1.396885 -0.727873 3 6 0 -3.065310 0.924814 0.301847 4 6 0 -2.866126 -0.429526 0.859745 5 6 0 -1.989178 -1.307217 -0.007230 6 6 0 -0.825077 -0.565638 -0.639032 7 1 0 -3.846625 1.556227 0.754871 8 1 0 -2.517719 2.387901 -1.166729 9 1 0 -0.524265 1.154036 -1.944805 10 1 0 -2.419163 -0.328432 1.889264 11 1 0 -3.868693 -0.922972 0.989848 12 1 0 -1.612369 -2.179108 0.589707 13 1 0 -2.614416 -1.735929 -0.838738 14 1 0 -0.282942 -1.239902 -1.358957 15 6 0 0.917686 0.907012 0.807607 16 6 0 0.383926 -0.388098 0.557544 17 6 0 1.587278 -1.152523 0.001314 18 8 0 2.650318 -0.289758 -0.206092 19 1 0 0.430770 1.708873 1.349050 20 1 0 -0.131845 -0.889547 1.408207 21 6 0 2.252919 1.007211 0.264630 22 8 0 3.095010 1.880218 0.104921 23 8 0 1.754999 -2.332253 -0.270189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4688690 0.5700226 0.4633653 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.7556573194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001723 -0.000042 0.003082 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.254672949747E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001736091 -0.000683086 -0.001218303 2 6 -0.000036320 -0.005709152 0.002078540 3 6 0.000242999 0.001503878 -0.005746180 4 6 0.000319674 -0.003640408 0.002074470 5 6 -0.000607888 0.003332496 0.000315819 6 6 0.007396318 0.006155244 -0.000449497 7 1 0.001126722 0.001349916 0.001454507 8 1 0.000009434 0.000282665 0.000104634 9 1 0.000384115 0.000105905 -0.000017140 10 1 0.000137089 -0.000174072 -0.000194802 11 1 -0.000128371 0.000015625 0.000568077 12 1 -0.000112064 -0.000293941 0.000297869 13 1 -0.000349794 0.000173586 -0.000492594 14 1 0.000735377 -0.000177570 -0.000491881 15 6 0.003559678 0.001415397 0.003494708 16 6 -0.011249236 -0.004933030 -0.000741995 17 6 -0.001726159 0.000881147 -0.000002770 18 8 0.000819695 -0.002399659 0.000082618 19 1 0.000414520 -0.000873596 -0.001587293 20 1 -0.000249043 -0.000011093 0.000187478 21 6 0.000106424 0.000890022 -0.002201805 22 8 0.000070035 0.001010896 0.001916813 23 8 0.000872884 0.001778829 0.000568729 ------------------------------------------------------------------- Cartesian Forces: Max 0.011249236 RMS 0.002447104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007265465 RMS 0.000963397 Search for a saddle point. Step number 49 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 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02071 -0.00044 0.00200 0.00436 0.00755 Eigenvalues --- 0.01049 0.01208 0.01598 0.01731 0.01955 Eigenvalues --- 0.02250 0.02530 0.03031 0.03056 0.03072 Eigenvalues --- 0.03215 0.03622 0.03673 0.03840 0.04053 Eigenvalues --- 0.04341 0.04713 0.05042 0.05569 0.05907 Eigenvalues --- 0.06267 0.06388 0.06734 0.07257 0.08451 Eigenvalues --- 0.09413 0.09661 0.09902 0.10350 0.11341 Eigenvalues --- 0.12197 0.13937 0.14557 0.19521 0.21733 Eigenvalues --- 0.24464 0.25449 0.27701 0.30472 0.33589 Eigenvalues --- 0.34814 0.37689 0.38098 0.39476 0.39600 Eigenvalues --- 0.39669 0.39997 0.40051 0.40558 0.40747 Eigenvalues --- 0.42918 0.43785 0.44974 0.50238 0.56371 Eigenvalues --- 0.60568 0.92690 0.94088 Eigenvectors required to have negative eigenvalues: R8 D31 D28 D34 D40 1 -0.29281 0.22803 0.21047 0.19004 0.16951 D54 D39 D38 D53 D43 1 0.16866 0.16398 0.16122 0.16088 0.16048 RFO step: Lambda0=5.800787893D-05 Lambda=-3.21042094D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07546233 RMS(Int)= 0.01477496 Iteration 2 RMS(Cart)= 0.00972003 RMS(Int)= 0.00147486 Iteration 3 RMS(Cart)= 0.00019750 RMS(Int)= 0.00146216 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00146216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67814 0.00201 0.00000 0.00558 0.00588 2.68402 R2 2.66806 0.00199 0.00000 0.00772 0.00847 2.67653 R3 2.08513 -0.00012 0.00000 0.00147 0.00147 2.08661 R4 2.57077 -0.00202 0.00000 -0.03244 -0.03276 2.53801 R5 2.08473 -0.00025 0.00000 -0.00136 -0.00136 2.08337 R6 2.79345 0.00131 0.00000 0.01930 0.01984 2.81329 R7 2.08245 -0.00012 0.00000 0.00354 0.00354 2.08598 R8 7.58728 0.00049 0.00000 -0.03622 -0.03795 7.54933 R9 2.86031 0.00359 0.00000 0.02766 0.02856 2.88887 R10 2.12953 -0.00013 0.00000 -0.00065 -0.00065 2.12889 R11 2.12588 0.00021 0.00000 0.00046 0.00046 2.12634 R12 2.86856 0.00032 0.00000 -0.01236 -0.01230 2.85625 R13 2.11996 0.00014 0.00000 0.00220 0.00220 2.12216 R14 2.12636 -0.00003 0.00000 -0.00262 -0.00262 2.12374 R15 2.12696 -0.00018 0.00000 -0.00610 -0.00610 2.12086 R16 3.23193 0.00727 0.00000 0.05109 0.05296 3.28489 R17 2.68896 -0.00251 0.00000 -0.01335 -0.01433 2.67463 R18 2.04687 0.00069 0.00000 0.00918 0.00918 2.05605 R19 2.73045 0.00055 0.00000 0.01265 0.01250 2.74295 R20 2.89183 0.00081 0.00000 0.02154 0.02095 2.91278 R21 2.10524 0.00013 0.00000 -0.00100 -0.00100 2.10424 R22 2.61673 -0.00065 0.00000 -0.01302 -0.01212 2.60461 R23 2.30949 0.00181 0.00000 0.00592 0.00592 2.31541 R24 2.71334 -0.00138 0.00000 -0.00762 -0.00648 2.70686 R25 2.31194 -0.00174 0.00000 -0.00707 -0.00707 2.30487 A1 2.11398 0.00007 0.00000 0.03637 0.03535 2.14934 A2 2.07461 -0.00018 0.00000 -0.02173 -0.02190 2.05271 A3 2.08849 0.00014 0.00000 -0.00912 -0.00926 2.07923 A4 2.11393 -0.00027 0.00000 -0.02977 -0.03146 2.08247 A5 2.06111 0.00011 0.00000 0.01042 0.01063 2.07174 A6 2.10548 0.00020 0.00000 0.02288 0.02317 2.12865 A7 2.12820 0.00119 0.00000 0.02769 0.02476 2.15297 A8 2.10013 -0.00020 0.00000 0.01810 0.02183 2.12195 A9 1.10129 0.00007 0.00000 -0.04862 -0.04984 1.05145 A10 2.05482 -0.00099 0.00000 -0.04546 -0.04694 2.00788 A11 1.38445 0.00039 0.00000 0.01679 0.01702 1.40147 A12 2.28380 0.00033 0.00000 0.10069 0.10274 2.38654 A13 1.97486 -0.00027 0.00000 0.00919 0.00898 1.98385 A14 1.89236 -0.00028 0.00000 0.00127 0.00098 1.89333 A15 1.90227 0.00046 0.00000 -0.00570 -0.00531 1.89695 A16 1.92358 0.00065 0.00000 -0.00150 -0.00127 1.92230 A17 1.90523 -0.00041 0.00000 0.00146 0.00134 1.90657 A18 1.86207 -0.00016 0.00000 -0.00566 -0.00569 1.85637 A19 1.98169 -0.00070 0.00000 -0.00673 -0.00740 1.97429 A20 1.91824 0.00023 0.00000 -0.01026 -0.01021 1.90803 A21 1.89892 0.00034 0.00000 0.01700 0.01732 1.91624 A22 1.92152 0.00045 0.00000 0.00170 0.00215 1.92367 A23 1.88040 -0.00030 0.00000 -0.00302 -0.00315 1.87725 A24 1.85848 0.00002 0.00000 0.00234 0.00229 1.86077 A25 1.98203 0.00052 0.00000 0.01118 0.01000 1.99203 A26 1.97776 0.00017 0.00000 0.03029 0.02841 2.00617 A27 1.94833 -0.00176 0.00000 -0.06354 -0.06273 1.88560 A28 1.92084 -0.00013 0.00000 0.02102 0.02119 1.94203 A29 1.87719 0.00051 0.00000 0.02433 0.02413 1.90132 A30 1.74082 0.00068 0.00000 -0.02865 -0.02841 1.71241 A31 1.16992 0.00172 0.00000 0.03000 0.02995 1.19987 A32 1.17422 -0.00027 0.00000 -0.08955 -0.08245 1.09176 A33 2.62416 -0.00053 0.00000 0.05558 0.05448 2.67864 A34 2.20560 0.00113 0.00000 0.03708 0.02808 2.23368 A35 1.92167 -0.00124 0.00000 -0.00683 -0.00936 1.91231 A36 2.15547 0.00011 0.00000 -0.02599 -0.02461 2.13086 A37 2.07443 -0.00068 0.00000 0.01397 0.01354 2.08796 A38 1.82319 -0.00027 0.00000 -0.03244 -0.03128 1.79191 A39 1.73172 0.00014 0.00000 0.00096 0.00080 1.73251 A40 1.79626 0.00161 0.00000 0.02016 0.01903 1.81529 A41 2.03662 -0.00042 0.00000 -0.01916 -0.01900 2.01762 A42 2.00067 -0.00054 0.00000 0.01492 0.01581 2.01648 A43 1.92504 -0.00145 0.00000 -0.01366 -0.01592 1.90912 A44 2.30617 -0.00024 0.00000 -0.01141 -0.01119 2.29498 A45 2.05197 0.00169 0.00000 0.02529 0.02547 2.07743 A46 1.87677 0.00042 0.00000 0.01350 0.01347 1.89024 A47 1.89265 0.00072 0.00000 0.00675 0.00423 1.89688 A48 2.39589 0.00025 0.00000 0.00415 0.00315 2.39904 A49 1.99463 -0.00097 0.00000 -0.01038 -0.01143 1.98321 D1 0.02188 -0.00019 0.00000 -0.10332 -0.10319 -0.08131 D2 3.08557 0.00057 0.00000 -0.05070 -0.05244 3.03312 D3 -3.00085 -0.00052 0.00000 -0.15624 -0.15505 3.12728 D4 0.06283 0.00024 0.00000 -0.10362 -0.10430 -0.04147 D5 0.44921 -0.00042 0.00000 0.00944 0.00996 0.45918 D6 2.65775 -0.00001 0.00000 0.07436 0.07564 2.73339 D7 -1.67656 -0.00015 0.00000 0.01740 0.01820 -1.65836 D8 -2.81217 -0.00011 0.00000 0.06196 0.06179 -2.75039 D9 -0.60364 0.00030 0.00000 0.12689 0.12747 -0.47617 D10 1.34524 0.00017 0.00000 0.06992 0.07003 1.41526 D11 -0.14287 0.00116 0.00000 0.13703 0.13588 -0.00699 D12 2.98897 0.00106 0.00000 0.17836 0.17690 -3.11732 D13 0.83226 0.00061 0.00000 0.08137 0.07709 0.90935 D14 3.07860 0.00039 0.00000 0.08371 0.08407 -3.12051 D15 -0.07274 0.00029 0.00000 0.12504 0.12509 0.05235 D16 -2.22946 -0.00016 0.00000 0.02804 0.02529 -2.20417 D17 -0.22199 -0.00083 0.00000 -0.06543 -0.06670 -0.28869 D18 1.91748 -0.00037 0.00000 -0.06029 -0.06156 1.85592 D19 -2.34514 -0.00046 0.00000 -0.06937 -0.07060 -2.41574 D20 2.92911 -0.00074 0.00000 -0.10606 -0.10561 2.82350 D21 -1.21461 -0.00028 0.00000 -0.10092 -0.10047 -1.31507 D22 0.80596 -0.00037 0.00000 -0.10999 -0.10951 0.69645 D23 -1.07187 -0.00036 0.00000 0.00918 0.00952 -1.06235 D24 1.06759 0.00010 0.00000 0.01432 0.01466 1.08226 D25 3.08816 0.00001 0.00000 0.00525 0.00562 3.09378 D26 -1.83445 -0.00132 0.00000 -0.04238 -0.04140 -1.87585 D27 1.81094 -0.00116 0.00000 -0.21276 -0.21522 1.59572 D28 -0.25359 -0.00066 0.00000 -0.02645 -0.02602 -0.27961 D29 0.51074 -0.00010 0.00000 0.01707 0.01769 0.52843 D30 -2.12706 0.00006 0.00000 -0.15331 -0.15612 -2.28319 D31 2.09159 0.00056 0.00000 0.03300 0.03308 2.12467 D32 2.56291 -0.00102 0.00000 -0.00521 -0.00256 2.56035 D33 -0.07489 -0.00086 0.00000 -0.17559 -0.17638 -0.25127 D34 -2.13942 -0.00036 0.00000 0.01072 0.01282 -2.12660 D35 0.67445 -0.00035 0.00000 -0.03480 -0.03554 0.63891 D36 2.83525 -0.00010 0.00000 -0.04533 -0.04570 2.78954 D37 -1.41925 0.00024 0.00000 -0.03853 -0.03884 -1.45809 D38 -1.44756 -0.00029 0.00000 -0.04174 -0.04215 -1.48972 D39 0.71324 -0.00004 0.00000 -0.05226 -0.05232 0.66092 D40 2.74192 0.00030 0.00000 -0.04546 -0.04545 2.69647 D41 2.79594 -0.00024 0.00000 -0.03488 -0.03532 2.76062 D42 -1.32645 0.00002 0.00000 -0.04540 -0.04548 -1.37194 D43 0.70223 0.00036 0.00000 -0.03860 -0.03862 0.66361 D44 -0.79201 0.00112 0.00000 0.06913 0.06894 -0.72306 D45 -3.03016 0.00057 0.00000 0.00125 0.00161 -3.02855 D46 1.37289 -0.00041 0.00000 0.01313 0.01286 1.38575 D47 -2.95102 0.00098 0.00000 0.08621 0.08598 -2.86504 D48 1.09401 0.00044 0.00000 0.01832 0.01865 1.11267 D49 -0.78612 -0.00054 0.00000 0.03021 0.02990 -0.75622 D50 1.31217 0.00089 0.00000 0.08420 0.08389 1.39606 D51 -0.92598 0.00035 0.00000 0.01632 0.01656 -0.90942 D52 -2.80611 -0.00063 0.00000 0.02820 0.02780 -2.77831 D53 -0.04804 0.00083 0.00000 0.04378 0.04299 -0.00504 D54 -2.03659 -0.00064 0.00000 0.03434 0.03468 -2.00191 D55 2.17755 -0.00002 0.00000 0.02837 0.02731 2.20486 D56 -2.23325 0.00099 0.00000 0.05477 0.05533 -2.17792 D57 2.06138 -0.00049 0.00000 0.04533 0.04702 2.10840 D58 -0.00767 0.00013 0.00000 0.03936 0.03965 0.03198 D59 2.04649 0.00066 0.00000 0.03572 0.03647 2.08296 D60 0.05794 -0.00081 0.00000 0.02629 0.02815 0.08609 D61 -2.01111 -0.00019 0.00000 0.02032 0.02079 -1.99032 D62 0.73054 -0.00112 0.00000 -0.04017 -0.04136 0.68917 D63 2.73358 -0.00065 0.00000 -0.05925 -0.05996 2.67362 D64 -1.34293 -0.00035 0.00000 -0.03646 -0.03700 -1.37993 D65 1.31652 -0.00045 0.00000 -0.25209 -0.25392 1.06260 D66 -2.96362 0.00001 0.00000 -0.27117 -0.27252 3.04705 D67 -0.75695 0.00032 0.00000 -0.24838 -0.24955 -1.00650 D68 -1.85632 -0.00083 0.00000 -0.10233 -0.10249 -1.95880 D69 0.14673 -0.00036 0.00000 -0.12141 -0.12108 0.02564 D70 2.35339 -0.00006 0.00000 -0.09862 -0.09812 2.25527 D71 -1.49049 -0.00095 0.00000 0.06448 0.06578 -1.42471 D72 1.64466 -0.00031 0.00000 0.17764 0.17994 1.82460 D73 -0.11797 0.00037 0.00000 0.11453 0.11421 -0.00376 D74 3.01718 0.00101 0.00000 0.22769 0.22837 -3.03764 D75 2.99345 0.00003 0.00000 0.26047 0.25616 -3.03357 D76 -0.15458 0.00067 0.00000 0.37364 0.37032 0.21573 D77 2.04654 0.00008 0.00000 0.10123 0.10044 2.14698 D78 -1.09933 0.00025 0.00000 0.16918 0.16859 -0.93074 D79 -0.13136 0.00020 0.00000 0.09077 0.09081 -0.04055 D80 3.00595 0.00038 0.00000 0.15872 0.15896 -3.11827 D81 -2.36087 -0.00013 0.00000 0.09032 0.08999 -2.27088 D82 0.77644 0.00004 0.00000 0.15827 0.15814 0.93458 D83 0.06410 -0.00014 0.00000 -0.02594 -0.02500 0.03911 D84 -3.07391 -0.00028 0.00000 -0.08270 -0.08328 3.12599 D85 0.02895 -0.00018 0.00000 -0.05156 -0.05198 -0.02303 D86 -3.10785 -0.00065 0.00000 -0.13584 -0.13620 3.03914 Item Value Threshold Converged? Maximum Force 0.007265 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.415995 0.001800 NO RMS Displacement 0.081186 0.001200 NO Predicted change in Energy=-3.217921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528629 -0.040523 -1.068712 2 6 0 2.397618 -1.126103 -0.779422 3 6 0 2.857648 -1.284649 0.472393 4 6 0 2.511534 -0.368717 1.593812 5 6 0 1.929150 0.968661 1.136375 6 6 0 1.036975 0.843405 -0.077237 7 1 0 3.552515 -2.101557 0.733767 8 1 0 2.653209 -1.829872 -1.588634 9 1 0 1.178379 0.071216 -2.109896 10 1 0 1.784665 -0.895934 2.274133 11 1 0 3.437696 -0.180349 2.204419 12 1 0 1.364803 1.438295 1.986127 13 1 0 2.761708 1.676309 0.873540 14 1 0 0.721357 1.851504 -0.456318 15 6 0 -1.067130 -0.895284 -0.163228 16 6 0 -0.524873 0.271043 0.427416 17 6 0 -1.465679 1.398514 -0.041131 18 8 0 -2.425515 0.874386 -0.880011 19 1 0 -0.658592 -1.903616 -0.151622 20 1 0 -0.349837 0.217322 1.525775 21 6 0 -2.224075 -0.541231 -0.965102 22 8 0 -3.092043 -1.121514 -1.595601 23 8 0 -1.446877 2.607169 0.159045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420322 0.000000 3 C 2.385192 1.343057 0.000000 4 C 2.857070 2.493762 1.488727 0.000000 5 C 2.457901 2.877112 2.525942 1.528724 0.000000 6 C 1.416360 2.494669 2.854042 2.536921 1.511463 7 H 3.404836 2.138933 1.103855 2.196829 3.496233 8 H 2.176412 1.102471 2.141703 3.504713 3.972621 9 H 1.104185 2.165704 3.365490 3.960845 3.450701 10 H 3.460043 3.122961 2.132759 1.126559 2.189083 11 H 3.791764 3.298411 2.134444 1.125211 2.176385 12 H 3.397909 3.910384 3.454620 2.175821 1.122997 13 H 2.870599 3.273890 2.989547 2.182546 1.123833 14 H 2.146271 3.432257 3.906621 3.512427 2.185142 15 C 2.878973 3.526677 3.994934 4.021356 3.760446 16 C 2.559754 3.456795 3.723392 3.315047 2.647928 17 C 3.477446 4.673738 5.114120 4.649125 3.618861 18 O 4.062994 5.222518 5.865342 5.660350 4.799772 19 H 3.015975 3.215444 3.624425 3.930924 4.074963 20 H 3.213484 3.829782 3.695063 2.921561 2.431033 21 C 3.787377 4.662252 5.333194 5.385517 4.893389 22 O 4.774596 5.550005 6.300955 6.491467 6.086453 23 O 4.167888 5.440421 5.811485 5.155916 3.877814 6 7 8 9 10 6 C 0.000000 7 H 3.957079 0.000000 8 H 3.470295 2.505216 0.000000 9 H 2.178984 4.294633 2.461904 0.000000 10 H 3.018822 2.636579 4.067872 4.530196 0.000000 11 H 3.466625 2.422198 4.209940 4.876588 1.802619 12 H 2.172289 4.345693 5.011968 4.322160 2.389113 13 H 2.138320 3.862277 4.285718 3.739538 3.087508 14 H 1.122310 5.005841 4.308912 2.472370 4.016765 15 C 2.730878 4.858067 4.092207 3.125052 3.751462 16 C 1.738287 4.727385 4.310279 3.062507 3.179019 17 C 2.563732 6.167109 5.457333 3.610063 4.603225 18 O 3.554468 6.870033 5.797293 3.891755 5.550520 19 H 3.229026 4.307727 3.610882 3.333056 3.587369 20 H 2.210175 4.607909 4.786317 3.946504 2.521008 21 C 3.652391 6.220109 5.083039 3.641749 5.166087 22 O 4.818208 7.108909 5.788760 4.463588 6.229608 23 O 3.055521 6.891758 6.289071 4.297804 5.214230 11 12 13 14 15 11 H 0.000000 12 H 2.639043 0.000000 13 H 2.382304 1.801623 0.000000 14 H 4.311200 2.559356 2.441772 0.000000 15 C 5.139100 3.997452 4.727365 3.290810 0.000000 16 C 4.366171 2.713472 3.602140 2.198166 1.415353 17 C 5.619465 3.481808 4.334120 2.271719 2.331364 18 O 6.708459 4.785316 5.534014 3.322210 2.343229 19 H 5.029927 4.453367 5.056212 4.012235 1.088013 20 H 3.868347 2.154690 3.497966 2.783289 2.145957 21 C 6.498596 5.050576 5.758135 3.828787 1.451509 22 O 7.613373 6.264573 6.941965 4.967779 2.490612 23 O 5.984385 3.551061 4.369118 2.377170 3.537690 16 17 18 19 20 16 C 0.000000 17 C 1.541377 0.000000 18 O 2.384498 1.378301 0.000000 19 H 2.254398 3.401126 3.371923 0.000000 20 H 1.113514 2.257324 3.244684 2.721648 0.000000 21 C 2.342260 2.278485 1.432407 2.229031 3.208214 22 O 3.552771 3.378162 2.222599 2.935718 4.365222 23 O 2.525787 1.225264 2.244974 4.589672 2.963582 21 22 23 21 C 0.000000 22 O 1.219683 0.000000 23 O 3.432225 4.437165 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189685 0.549842 -1.220972 2 6 0 -2.251508 1.394598 -0.801170 3 6 0 -3.053954 0.994678 0.198804 4 6 0 -2.899370 -0.308970 0.900882 5 6 0 -2.027942 -1.312897 0.146070 6 6 0 -0.865773 -0.667202 -0.572930 7 1 0 -3.903865 1.611077 0.539685 8 1 0 -2.374773 2.373918 -1.292270 9 1 0 -0.555949 0.900219 -2.054542 10 1 0 -2.469847 -0.114781 1.924081 11 1 0 -3.919994 -0.753486 1.064683 12 1 0 -1.655800 -2.093968 0.862004 13 1 0 -2.646102 -1.850550 -0.623222 14 1 0 -0.316880 -1.410912 -1.209477 15 6 0 0.908668 0.968472 0.705202 16 6 0 0.399409 -0.345645 0.574919 17 6 0 1.584554 -1.150384 0.005998 18 8 0 2.651254 -0.304231 -0.208220 19 1 0 0.371786 1.868760 0.996769 20 1 0 -0.074953 -0.770589 1.488329 21 6 0 2.279140 1.008198 0.228646 22 8 0 3.193436 1.814457 0.188200 23 8 0 1.685953 -2.328204 -0.316072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4793668 0.5640903 0.4606801 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.3610144079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999723 0.022391 0.000432 0.007236 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) = -0.235655588546E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006209844 0.009550022 -0.004037027 2 6 -0.006156604 0.004065932 -0.007523738 3 6 0.009933427 -0.000095216 0.021615755 4 6 0.000426653 0.003369952 -0.006001983 5 6 -0.000860277 -0.007828672 0.004940111 6 6 0.012877120 -0.007538540 -0.009645120 7 1 -0.001921850 -0.001386887 -0.000216954 8 1 0.000786797 0.001206312 -0.000178730 9 1 -0.002177338 -0.000538714 0.000606423 10 1 -0.000252291 0.000191985 -0.001768313 11 1 -0.000891070 0.000919720 -0.000273726 12 1 0.000584413 -0.000594026 -0.000346362 13 1 0.000682033 -0.000990762 0.000099010 14 1 0.004507141 0.000778531 -0.001273760 15 6 -0.000139494 0.000820771 -0.007618455 16 6 -0.011980125 0.000233210 0.003435976 17 6 0.005528818 -0.002578744 0.003763147 18 8 -0.003954159 0.005030051 -0.000909417 19 1 -0.002348715 0.002135732 0.003702768 20 1 0.003466377 0.002625939 -0.000477983 21 6 0.003206015 -0.000179649 0.007807865 22 8 -0.001739314 -0.003359391 -0.005458787 23 8 -0.003367713 -0.005837558 -0.000240701 ------------------------------------------------------------------- Cartesian Forces: Max 0.021615755 RMS 0.005145244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014329731 RMS 0.002517381 Search for a saddle point. Step number 50 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 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02057 0.00164 0.00248 0.00582 0.00754 Eigenvalues --- 0.01031 0.01235 0.01597 0.01740 0.01956 Eigenvalues --- 0.02228 0.02528 0.03006 0.03047 0.03056 Eigenvalues --- 0.03239 0.03619 0.03688 0.03852 0.04068 Eigenvalues --- 0.04306 0.04659 0.05012 0.05545 0.05830 Eigenvalues --- 0.06287 0.06389 0.06732 0.07178 0.08494 Eigenvalues --- 0.09368 0.09651 0.09895 0.10351 0.11453 Eigenvalues --- 0.12040 0.13911 0.14539 0.19808 0.21905 Eigenvalues --- 0.24519 0.25693 0.27829 0.30439 0.33639 Eigenvalues --- 0.34810 0.37738 0.38174 0.39496 0.39601 Eigenvalues --- 0.39669 0.39978 0.40102 0.40575 0.40818 Eigenvalues --- 0.42935 0.43804 0.45071 0.50212 0.56607 Eigenvalues --- 0.60627 0.92752 0.94092 Eigenvectors required to have negative eigenvalues: R8 D31 D28 D34 D40 1 0.28288 -0.22434 -0.20790 -0.18091 -0.17410 D39 D54 D43 D38 D42 1 -0.16921 -0.16569 -0.16470 -0.16327 -0.15981 RFO step: Lambda0=2.473078574D-04 Lambda=-5.49176166D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02971110 RMS(Int)= 0.00057487 Iteration 2 RMS(Cart)= 0.00073606 RMS(Int)= 0.00019940 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00019939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68402 0.00113 0.00000 0.00117 0.00090 2.68492 R2 2.67653 -0.00943 0.00000 -0.02514 -0.02534 2.65119 R3 2.08661 0.00006 0.00000 -0.00100 -0.00100 2.08561 R4 2.53801 0.01433 0.00000 0.03084 0.03076 2.56877 R5 2.08337 -0.00046 0.00000 -0.00012 -0.00012 2.08324 R6 2.81329 -0.00770 0.00000 -0.01883 -0.01864 2.79465 R7 2.08598 -0.00023 0.00000 -0.00275 -0.00275 2.08323 R8 7.54933 0.00301 0.00000 0.03394 0.03381 7.58314 R9 2.88887 -0.00798 0.00000 -0.03721 -0.03716 2.85171 R10 2.12889 -0.00099 0.00000 0.00129 0.00129 2.13017 R11 2.12634 -0.00073 0.00000 -0.00010 -0.00010 2.12624 R12 2.85625 0.00175 0.00000 -0.00049 -0.00043 2.85582 R13 2.12216 -0.00080 0.00000 -0.00061 -0.00061 2.12155 R14 2.12374 -0.00014 0.00000 0.00287 0.00287 2.12661 R15 2.12086 -0.00014 0.00000 0.00219 0.00219 2.12305 R16 3.28489 0.01005 0.00000 0.02142 0.02172 3.30661 R17 2.67463 -0.00094 0.00000 0.00173 0.00180 2.67643 R18 2.05605 -0.00282 0.00000 -0.00516 -0.00516 2.05089 R19 2.74295 -0.00186 0.00000 -0.00665 -0.00666 2.73630 R20 2.91278 -0.00430 0.00000 -0.02398 -0.02407 2.88871 R21 2.10424 -0.00005 0.00000 0.00043 0.00043 2.10467 R22 2.60461 0.00120 0.00000 0.01217 0.01227 2.61689 R23 2.31541 -0.00585 0.00000 -0.00583 -0.00583 2.30959 R24 2.70686 0.00195 0.00000 0.00381 0.00396 2.71082 R25 2.30487 0.00566 0.00000 0.00673 0.00673 2.31160 A1 2.14934 -0.00534 0.00000 -0.02948 -0.02980 2.11954 A2 2.05271 0.00368 0.00000 0.01647 0.01661 2.06932 A3 2.07923 0.00167 0.00000 0.01276 0.01291 2.09214 A4 2.08247 0.00195 0.00000 0.02533 0.02517 2.10764 A5 2.07174 -0.00127 0.00000 -0.00785 -0.00782 2.06392 A6 2.12865 -0.00066 0.00000 -0.01782 -0.01777 2.11088 A7 2.15297 -0.00218 0.00000 -0.01999 -0.02016 2.13281 A8 2.12195 0.00049 0.00000 -0.01310 -0.01313 2.10882 A9 1.05145 -0.00036 0.00000 0.00423 0.00399 1.05544 A10 2.00788 0.00171 0.00000 0.03380 0.03367 2.04155 A11 1.40147 -0.00082 0.00000 -0.02140 -0.02155 1.37992 A12 2.38654 -0.00135 0.00000 -0.02265 -0.02214 2.36441 A13 1.98385 -0.00068 0.00000 -0.00146 -0.00160 1.98225 A14 1.89333 -0.00058 0.00000 -0.00399 -0.00383 1.88950 A15 1.89695 0.00131 0.00000 0.00400 0.00388 1.90084 A16 1.92230 0.00048 0.00000 -0.00632 -0.00640 1.91591 A17 1.90657 -0.00081 0.00000 0.00293 0.00305 1.90961 A18 1.85637 0.00037 0.00000 0.00542 0.00542 1.86179 A19 1.97429 0.00323 0.00000 0.01190 0.01180 1.98609 A20 1.90803 -0.00116 0.00000 0.00681 0.00700 1.91503 A21 1.91624 -0.00168 0.00000 -0.01309 -0.01324 1.90300 A22 1.92367 -0.00066 0.00000 -0.00445 -0.00466 1.91901 A23 1.87725 -0.00059 0.00000 0.00162 0.00184 1.87909 A24 1.86077 0.00073 0.00000 -0.00399 -0.00399 1.85678 A25 1.99203 0.00400 0.00000 0.01734 0.01749 2.00952 A26 2.00617 -0.00347 0.00000 -0.00967 -0.00979 1.99638 A27 1.88560 0.00171 0.00000 0.01689 0.01670 1.90230 A28 1.94203 -0.00021 0.00000 -0.02212 -0.02206 1.91997 A29 1.90132 -0.00540 0.00000 -0.02231 -0.02228 1.87904 A30 1.71241 0.00289 0.00000 0.02036 0.02020 1.73261 A31 1.19987 -0.00129 0.00000 0.00428 0.00406 1.20393 A32 1.09176 -0.00108 0.00000 -0.01693 -0.01673 1.07503 A33 2.67864 0.00366 0.00000 0.01473 0.01468 2.69332 A34 2.23368 -0.00181 0.00000 -0.02100 -0.02123 2.21245 A35 1.91231 0.00139 0.00000 0.01254 0.01227 1.92457 A36 2.13086 0.00057 0.00000 0.01208 0.01207 2.14293 A37 2.08796 -0.00218 0.00000 -0.02226 -0.02216 2.06581 A38 1.79191 0.00338 0.00000 0.04888 0.04895 1.84086 A39 1.73251 -0.00078 0.00000 -0.02145 -0.02123 1.71129 A40 1.81529 -0.00126 0.00000 -0.01140 -0.01124 1.80405 A41 2.01762 0.00179 0.00000 0.02244 0.02203 2.03964 A42 2.01648 -0.00082 0.00000 -0.01433 -0.01399 2.00249 A43 1.90912 0.00307 0.00000 0.01522 0.01499 1.92411 A44 2.29498 0.00115 0.00000 0.01783 0.01784 2.31282 A45 2.07743 -0.00420 0.00000 -0.03184 -0.03185 2.04558 A46 1.89024 -0.00329 0.00000 -0.01152 -0.01141 1.87883 A47 1.89688 0.00009 0.00000 -0.00520 -0.00528 1.89160 A48 2.39904 -0.00109 0.00000 -0.00627 -0.00630 2.39275 A49 1.98321 0.00101 0.00000 0.01309 0.01304 1.99625 D1 -0.08131 0.00066 0.00000 0.04327 0.04319 -0.03813 D2 3.03312 0.00135 0.00000 0.02946 0.02906 3.06219 D3 3.12728 0.00031 0.00000 0.04707 0.04731 -3.10860 D4 -0.04147 0.00100 0.00000 0.03327 0.03319 -0.00828 D5 0.45918 -0.00243 0.00000 -0.04176 -0.04133 0.41784 D6 2.73339 -0.00218 0.00000 -0.06676 -0.06626 2.66713 D7 -1.65836 0.00062 0.00000 -0.03683 -0.03669 -1.69505 D8 -2.75039 -0.00201 0.00000 -0.04552 -0.04540 -2.79579 D9 -0.47617 -0.00176 0.00000 -0.07052 -0.07033 -0.54650 D10 1.41526 0.00104 0.00000 -0.04059 -0.04075 1.37451 D11 -0.00699 0.00074 0.00000 -0.01645 -0.01685 -0.02385 D12 -3.11732 -0.00030 0.00000 -0.04591 -0.04595 3.11992 D13 0.90935 0.00155 0.00000 -0.02326 -0.02399 0.88535 D14 -3.12051 0.00004 0.00000 -0.00237 -0.00253 -3.12304 D15 0.05235 -0.00100 0.00000 -0.03183 -0.03163 0.02072 D16 -2.20417 0.00085 0.00000 -0.00918 -0.00967 -2.21384 D17 -0.28869 -0.00050 0.00000 -0.00816 -0.00825 -0.29694 D18 1.85592 -0.00078 0.00000 -0.02023 -0.02033 1.83559 D19 -2.41574 0.00005 0.00000 -0.01383 -0.01392 -2.42966 D20 2.82350 0.00046 0.00000 0.01884 0.01906 2.84256 D21 -1.31507 0.00018 0.00000 0.00677 0.00698 -1.30809 D22 0.69645 0.00101 0.00000 0.01317 0.01339 0.70984 D23 -1.06235 -0.00105 0.00000 -0.00899 -0.00891 -1.07127 D24 1.08226 -0.00132 0.00000 -0.02106 -0.02099 1.06127 D25 3.09378 -0.00050 0.00000 -0.01466 -0.01458 3.07920 D26 -1.87585 0.00139 0.00000 0.01857 0.01848 -1.85737 D27 1.59572 0.00023 0.00000 0.04607 0.04603 1.64175 D28 -0.27961 0.00073 0.00000 0.05052 0.05039 -0.22922 D29 0.52843 -0.00060 0.00000 0.00804 0.00803 0.53646 D30 -2.28319 -0.00176 0.00000 0.03554 0.03558 -2.24761 D31 2.12467 -0.00127 0.00000 0.03999 0.03994 2.16461 D32 2.56035 0.00060 0.00000 0.02744 0.02749 2.58784 D33 -0.25127 -0.00056 0.00000 0.05494 0.05504 -0.19623 D34 -2.12660 -0.00006 0.00000 0.05939 0.05940 -2.06719 D35 0.63891 -0.00067 0.00000 0.01185 0.01206 0.65097 D36 2.78954 -0.00013 0.00000 0.01945 0.01967 2.80921 D37 -1.45809 -0.00088 0.00000 0.01108 0.01129 -1.44680 D38 -1.48972 0.00022 0.00000 0.02278 0.02285 -1.46686 D39 0.66092 0.00076 0.00000 0.03038 0.03046 0.69138 D40 2.69647 0.00001 0.00000 0.02201 0.02208 2.71855 D41 2.76062 -0.00004 0.00000 0.01813 0.01820 2.77882 D42 -1.37194 0.00050 0.00000 0.02573 0.02581 -1.34613 D43 0.66361 -0.00025 0.00000 0.01736 0.01743 0.68104 D44 -0.72306 -0.00062 0.00000 0.00176 0.00208 -0.72098 D45 -3.02855 0.00084 0.00000 0.02068 0.02104 -3.00751 D46 1.38575 0.00032 0.00000 0.01878 0.01877 1.40452 D47 -2.86504 -0.00091 0.00000 -0.01225 -0.01203 -2.87706 D48 1.11267 0.00055 0.00000 0.00667 0.00693 1.11959 D49 -0.75622 0.00002 0.00000 0.00478 0.00466 -0.75156 D50 1.39606 -0.00110 0.00000 -0.00606 -0.00585 1.39021 D51 -0.90942 0.00036 0.00000 0.01287 0.01310 -0.89632 D52 -2.77831 -0.00017 0.00000 0.01097 0.01084 -2.76747 D53 -0.00504 0.00226 0.00000 0.02316 0.02285 0.01780 D54 -2.00191 0.00249 0.00000 0.01320 0.01327 -1.98864 D55 2.20486 0.00260 0.00000 0.02081 0.02095 2.22581 D56 -2.17792 -0.00035 0.00000 0.00507 0.00490 -2.17302 D57 2.10840 -0.00012 0.00000 -0.00488 -0.00468 2.10372 D58 0.03198 -0.00002 0.00000 0.00272 0.00300 0.03498 D59 2.08296 0.00034 0.00000 0.02762 0.02762 2.11058 D60 0.08609 0.00057 0.00000 0.01766 0.01804 0.10413 D61 -1.99032 0.00067 0.00000 0.02527 0.02572 -1.96460 D62 0.68917 0.00226 0.00000 -0.00573 -0.00542 0.68375 D63 2.67362 0.00447 0.00000 0.03607 0.03639 2.71001 D64 -1.37993 0.00362 0.00000 0.02367 0.02408 -1.35585 D65 1.06260 0.00016 0.00000 0.01586 0.01554 1.07814 D66 3.04705 0.00237 0.00000 0.05766 0.05735 3.10440 D67 -1.00650 0.00152 0.00000 0.04525 0.04505 -0.96146 D68 -1.95880 -0.00141 0.00000 -0.01965 -0.01962 -1.97842 D69 0.02564 0.00080 0.00000 0.02215 0.02220 0.04784 D70 2.25527 -0.00005 0.00000 0.00975 0.00989 2.26516 D71 -1.42471 -0.00102 0.00000 -0.05912 -0.05921 -1.48392 D72 1.82460 -0.00116 0.00000 -0.08147 -0.08144 1.74316 D73 -0.00376 -0.00096 0.00000 -0.02396 -0.02393 -0.02769 D74 -3.03764 -0.00111 0.00000 -0.04631 -0.04616 -3.08380 D75 -3.03357 -0.00222 0.00000 -0.05427 -0.05470 -3.08827 D76 0.21573 -0.00237 0.00000 -0.07662 -0.07693 0.13881 D77 2.14698 -0.00187 0.00000 -0.02091 -0.02078 2.12620 D78 -0.93074 -0.00213 0.00000 -0.04302 -0.04303 -0.97377 D79 -0.04055 -0.00042 0.00000 -0.01343 -0.01347 -0.05402 D80 -3.11827 -0.00068 0.00000 -0.03554 -0.03572 3.12919 D81 -2.27088 -0.00118 0.00000 -0.02374 -0.02369 -2.29457 D82 0.93458 -0.00144 0.00000 -0.04585 -0.04594 0.88864 D83 0.03911 -0.00019 0.00000 -0.00067 -0.00046 0.03865 D84 3.12599 0.00022 0.00000 0.02009 0.01976 -3.13744 D85 -0.02303 0.00076 0.00000 0.01504 0.01478 -0.00825 D86 3.03914 0.00073 0.00000 0.03050 0.03035 3.06948 Item Value Threshold Converged? Maximum Force 0.014330 0.000450 NO RMS Force 0.002517 0.000300 NO Maximum Displacement 0.155314 0.001800 NO RMS Displacement 0.029707 0.001200 NO Predicted change in Energy=-2.896226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530899 -0.041503 -1.092857 2 6 0 2.418118 -1.106461 -0.780816 3 6 0 2.872633 -1.283517 0.487988 4 6 0 2.499293 -0.374239 1.592918 5 6 0 1.935062 0.944717 1.124657 6 6 0 1.059188 0.832237 -0.101731 7 1 0 3.544914 -2.121420 0.735461 8 1 0 2.695754 -1.807120 -1.585361 9 1 0 1.159492 0.049745 -2.128130 10 1 0 1.745834 -0.901402 2.244889 11 1 0 3.405407 -0.187179 2.233192 12 1 0 1.363764 1.430434 1.960180 13 1 0 2.784500 1.639392 0.875061 14 1 0 0.789234 1.856375 -0.476498 15 6 0 -1.065637 -0.871756 -0.162582 16 6 0 -0.522376 0.297986 0.422645 17 6 0 -1.490521 1.395860 -0.017932 18 8 0 -2.462129 0.870927 -0.853446 19 1 0 -0.652274 -1.874099 -0.114849 20 1 0 -0.321095 0.266036 1.517581 21 6 0 -2.229195 -0.540652 -0.958298 22 8 0 -3.070534 -1.144182 -1.609631 23 8 0 -1.529065 2.598295 0.197450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420797 0.000000 3 C 2.417007 1.359337 0.000000 4 C 2.874350 2.485428 1.478864 0.000000 5 C 2.460355 2.841039 2.499882 1.509062 0.000000 6 C 1.402948 2.463006 2.848292 2.530084 1.511237 7 H 3.424188 2.144506 1.102400 2.209343 3.484866 8 H 2.171832 1.102406 2.145746 3.491877 3.936427 9 H 1.103657 2.176283 3.399487 3.977565 3.461662 10 H 3.453430 3.106269 2.121883 1.127239 2.167690 11 H 3.820682 3.302130 2.128742 1.125160 2.161469 12 H 3.393460 3.880794 3.436505 2.163597 1.122676 13 H 2.875696 3.227364 2.949744 2.156704 1.125351 14 H 2.128827 3.394741 3.889692 3.490333 2.169733 15 C 2.880405 3.545962 4.012824 4.004751 3.736410 16 C 2.574478 3.473801 3.745865 3.309367 2.636301 17 C 3.514321 4.703303 5.145107 4.652602 3.639184 18 O 4.102940 5.266132 5.907686 5.670171 4.822202 19 H 3.013495 3.234205 3.624523 3.885668 4.021990 20 H 3.215408 3.830100 3.696089 2.893133 2.388565 21 C 3.795466 4.684992 5.354647 5.375406 4.887337 22 O 4.759846 5.551004 6.304018 6.470865 6.074193 23 O 4.242265 5.501135 5.876038 5.197207 3.948952 6 7 8 9 10 6 C 0.000000 7 H 3.950167 0.000000 8 H 3.441760 2.491199 0.000000 9 H 2.174545 4.313276 2.470354 0.000000 10 H 2.997268 2.646414 4.048888 4.513510 0.000000 11 H 3.463498 2.450296 4.208226 4.911354 1.806774 12 H 2.168429 4.344309 4.982652 4.319989 2.380020 13 H 2.140636 3.839457 4.235564 3.766535 3.067717 14 H 1.123469 4.988534 4.276166 2.475660 3.990784 15 C 2.724368 4.860588 4.128834 3.108655 3.701509 16 C 1.749783 4.742808 4.338194 3.065413 3.147043 17 C 2.612606 6.188252 5.499165 3.645206 4.568562 18 O 3.600867 6.896617 5.857593 3.926231 5.517951 19 H 3.202113 4.289589 3.657346 3.322193 3.502203 20 H 2.201804 4.610606 4.798709 3.940828 2.482757 21 C 3.664968 6.221574 5.123697 3.633217 5.117754 22 O 4.820227 7.086508 5.804321 4.425767 6.173626 23 O 3.147622 6.950571 6.358868 4.373988 5.211991 11 12 13 14 15 11 H 0.000000 12 H 2.619067 0.000000 13 H 2.359324 1.799899 0.000000 14 H 4.285195 2.539470 2.419686 0.000000 15 C 5.118458 3.963356 4.712337 3.313878 0.000000 16 C 4.352119 2.684022 3.597148 2.226512 1.416306 17 C 5.616376 3.472904 4.374076 2.370578 2.311608 18 O 6.713784 4.781945 5.577221 3.418268 2.337612 19 H 4.982345 4.392048 5.013577 4.015615 1.085282 20 H 3.821560 2.095344 3.455960 2.781790 2.161449 21 C 6.485313 5.031108 5.766362 3.884428 1.447985 22 O 7.590846 6.247815 6.942866 5.018479 2.487524 23 O 6.020974 3.583236 4.470514 2.525701 3.519325 16 17 18 19 20 16 C 0.000000 17 C 1.528640 0.000000 18 O 2.391509 1.384796 0.000000 19 H 2.241367 3.377082 3.369906 0.000000 20 H 1.113741 2.236483 3.251414 2.711952 0.000000 21 C 2.350223 2.275962 1.434505 2.230733 3.228245 22 O 3.564141 3.388474 2.236657 2.935154 4.396314 23 O 2.521023 1.222181 2.226835 4.568217 2.939621 21 22 23 21 C 0.000000 22 O 1.223247 0.000000 23 O 3.417444 4.432584 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200029 0.573425 -1.231270 2 6 0 -2.286128 1.374455 -0.786969 3 6 0 -3.082823 0.961070 0.233907 4 6 0 -2.886201 -0.339359 0.910118 5 6 0 -2.028495 -1.303093 0.127285 6 6 0 -0.884713 -0.643024 -0.607498 7 1 0 -3.913328 1.590833 0.592998 8 1 0 -2.440538 2.355800 -1.264901 9 1 0 -0.557347 0.958377 -2.041720 10 1 0 -2.420198 -0.146368 1.918216 11 1 0 -3.891812 -0.805646 1.103270 12 1 0 -1.634514 -2.101369 0.811344 13 1 0 -2.668089 -1.826686 -0.636382 14 1 0 -0.375920 -1.388906 -1.276058 15 6 0 0.902465 0.941680 0.702803 16 6 0 0.402934 -0.374350 0.546418 17 6 0 1.605189 -1.146384 0.003016 18 8 0 2.674977 -0.289685 -0.195178 19 1 0 0.347303 1.811516 1.038983 20 1 0 -0.084777 -0.836385 1.434720 21 6 0 2.271529 1.017194 0.237375 22 8 0 3.156582 1.860268 0.190038 23 8 0 1.763048 -2.318189 -0.306307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4789043 0.5597602 0.4580139 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.9638204102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.005071 -0.000628 -0.004859 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.260736851531E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001679763 -0.000677902 -0.003854720 2 6 0.001208708 -0.003570956 0.004767408 3 6 -0.000004849 0.000399962 -0.005938366 4 6 0.002733614 -0.005348958 0.002943280 5 6 -0.001416392 0.004851191 0.001260144 6 6 0.006346801 0.007677189 -0.002916296 7 1 -0.000891120 0.000022167 0.000722205 8 1 0.000906795 0.000919982 -0.000167348 9 1 -0.000998183 -0.000809383 0.000561089 10 1 0.000245953 -0.000829581 -0.000259321 11 1 -0.000467134 0.000420908 0.000651896 12 1 0.000374324 0.000065227 0.000437923 13 1 -0.000049707 0.000288424 -0.000623416 14 1 -0.001608466 -0.000593502 -0.000366877 15 6 0.004263600 -0.000590479 -0.001429553 16 6 -0.014134514 -0.005349112 0.002067127 17 6 0.001617655 0.001597239 -0.002576314 18 8 -0.000531636 -0.002827841 -0.000121862 19 1 -0.001782967 -0.000319820 0.001920737 20 1 0.002215973 0.000801079 -0.000699191 21 6 -0.003085578 0.000650626 0.001958382 22 8 0.002909329 0.001831972 -0.000650847 23 8 0.000468032 0.001391568 0.002313919 ------------------------------------------------------------------- Cartesian Forces: Max 0.014134514 RMS 0.002950046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007216834 RMS 0.001151460 Search for a saddle point. Step number 51 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 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01867 -0.00841 0.00220 0.00499 0.00734 Eigenvalues --- 0.01038 0.01321 0.01596 0.01756 0.02016 Eigenvalues --- 0.02380 0.02519 0.02945 0.03048 0.03077 Eigenvalues --- 0.03430 0.03642 0.03676 0.04029 0.04084 Eigenvalues --- 0.04307 0.04799 0.04998 0.05576 0.05862 Eigenvalues --- 0.06380 0.06467 0.06733 0.07191 0.08343 Eigenvalues --- 0.09320 0.09657 0.09889 0.10393 0.11576 Eigenvalues --- 0.12034 0.13915 0.14413 0.20095 0.21761 Eigenvalues --- 0.24821 0.25571 0.27875 0.30444 0.33664 Eigenvalues --- 0.34825 0.37732 0.38349 0.39494 0.39601 Eigenvalues --- 0.39669 0.39992 0.40112 0.40573 0.40829 Eigenvalues --- 0.43019 0.43828 0.45306 0.50403 0.56593 Eigenvalues --- 0.60551 0.92839 0.94101 Eigenvectors required to have negative eigenvalues: R8 D31 D30 D28 D27 1 -0.24722 0.22092 0.20382 0.20004 0.18294 D40 D39 D43 D54 D42 1 0.18167 0.17367 0.17335 0.16616 0.16535 RFO step: Lambda0=9.962509213D-06 Lambda=-1.09512079D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.924 Iteration 1 RMS(Cart)= 0.05528326 RMS(Int)= 0.00265300 Iteration 2 RMS(Cart)= 0.00293552 RMS(Int)= 0.00109737 Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00109734 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00109734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68492 0.00210 0.00000 0.01093 0.01034 2.69525 R2 2.65119 0.00380 0.00000 0.00080 0.00060 2.65178 R3 2.08561 -0.00026 0.00000 -0.00085 -0.00085 2.08476 R4 2.56877 -0.00353 0.00000 -0.02901 -0.02944 2.53934 R5 2.08324 -0.00023 0.00000 0.00135 0.00135 2.08460 R6 2.79465 0.00103 0.00000 0.00866 0.00868 2.80333 R7 2.08323 -0.00040 0.00000 -0.00273 -0.00273 2.08050 R8 7.58314 0.00177 0.00000 0.18652 0.18700 7.77013 R9 2.85171 0.00605 0.00000 0.05510 0.05507 2.90679 R10 2.13017 0.00007 0.00000 -0.00162 -0.00162 2.12855 R11 2.12624 0.00006 0.00000 -0.00242 -0.00242 2.12383 R12 2.85582 0.00247 0.00000 0.02105 0.02099 2.87682 R13 2.12155 0.00016 0.00000 -0.00248 -0.00248 2.11907 R14 2.12661 0.00028 0.00000 -0.00035 -0.00035 2.12626 R15 2.12305 -0.00003 0.00000 -0.00704 -0.00704 2.11601 R16 3.30661 0.00722 0.00000 0.11703 0.11690 3.42351 R17 2.67643 -0.00181 0.00000 -0.03120 -0.03046 2.64597 R18 2.05089 -0.00030 0.00000 0.00039 0.00039 2.05128 R19 2.73630 0.00038 0.00000 0.00718 0.00763 2.74392 R20 2.88871 -0.00027 0.00000 0.00324 0.00321 2.89192 R21 2.10467 -0.00031 0.00000 -0.01081 -0.01081 2.09386 R22 2.61689 0.00034 0.00000 0.00543 0.00474 2.62163 R23 2.30959 0.00176 0.00000 0.00346 0.00346 2.31305 R24 2.71082 -0.00127 0.00000 -0.00262 -0.00302 2.70780 R25 2.31160 -0.00256 0.00000 -0.00697 -0.00697 2.30463 A1 2.11954 -0.00048 0.00000 0.01008 0.00985 2.12939 A2 2.06932 0.00025 0.00000 -0.00743 -0.00783 2.06149 A3 2.09214 0.00018 0.00000 -0.00558 -0.00591 2.08623 A4 2.10764 0.00101 0.00000 0.01291 0.01276 2.12039 A5 2.06392 -0.00057 0.00000 -0.01310 -0.01303 2.05089 A6 2.11088 -0.00043 0.00000 0.00029 0.00035 2.11124 A7 2.13281 0.00135 0.00000 0.00013 0.00013 2.13294 A8 2.10882 -0.00052 0.00000 -0.00572 -0.00557 2.10325 A9 1.05544 0.00089 0.00000 0.01879 0.01877 1.07421 A10 2.04155 -0.00082 0.00000 0.00566 0.00478 2.04633 A11 1.37992 0.00037 0.00000 -0.02023 -0.02035 1.35957 A12 2.36441 -0.00049 0.00000 -0.03230 -0.03235 2.33206 A13 1.98225 -0.00036 0.00000 -0.00261 -0.00283 1.97942 A14 1.88950 -0.00065 0.00000 -0.00826 -0.00819 1.88131 A15 1.90084 0.00082 0.00000 0.01500 0.01506 1.91590 A16 1.91591 0.00079 0.00000 0.00731 0.00737 1.92327 A17 1.90961 -0.00041 0.00000 -0.01386 -0.01377 1.89585 A18 1.86179 -0.00018 0.00000 0.00294 0.00295 1.86474 A19 1.98609 -0.00115 0.00000 -0.00183 -0.00213 1.98396 A20 1.91503 0.00011 0.00000 -0.00268 -0.00259 1.91243 A21 1.90300 0.00063 0.00000 0.00020 0.00025 1.90326 A22 1.91901 0.00079 0.00000 0.01194 0.01204 1.93105 A23 1.87909 -0.00015 0.00000 -0.00611 -0.00603 1.87306 A24 1.85678 -0.00018 0.00000 -0.00169 -0.00172 1.85507 A25 2.00952 -0.00022 0.00000 -0.00327 -0.00331 2.00621 A26 1.99638 0.00044 0.00000 0.03276 0.03231 2.02870 A27 1.90230 -0.00047 0.00000 0.01562 0.01608 1.91838 A28 1.91997 0.00069 0.00000 0.01920 0.01813 1.93810 A29 1.87904 -0.00033 0.00000 -0.02204 -0.02242 1.85662 A30 1.73261 -0.00021 0.00000 -0.05288 -0.05271 1.67991 A31 1.20393 0.00160 0.00000 -0.00813 -0.00845 1.19548 A32 1.07503 0.00015 0.00000 0.08153 0.08611 1.16114 A33 2.69332 -0.00081 0.00000 -0.09160 -0.09228 2.60104 A34 2.21245 0.00147 0.00000 0.02027 0.01455 2.22700 A35 1.92457 -0.00167 0.00000 -0.00495 -0.00679 1.91779 A36 2.14293 0.00023 0.00000 -0.00982 -0.00459 2.13834 A37 2.06581 -0.00065 0.00000 0.00227 0.00285 2.06866 A38 1.84086 -0.00119 0.00000 -0.04270 -0.04336 1.79750 A39 1.71129 -0.00034 0.00000 -0.04807 -0.04722 1.66407 A40 1.80405 0.00191 0.00000 0.01691 0.01718 1.82123 A41 2.03964 0.00029 0.00000 0.03514 0.03360 2.07324 A42 2.00249 -0.00040 0.00000 0.02922 0.02651 2.02901 A43 1.92411 -0.00127 0.00000 -0.01698 -0.01715 1.90696 A44 2.31282 -0.00116 0.00000 -0.01089 -0.01145 2.30137 A45 2.04558 0.00245 0.00000 0.02974 0.02916 2.07474 A46 1.87883 -0.00007 0.00000 0.00488 0.00474 1.88357 A47 1.89160 0.00113 0.00000 -0.00205 -0.00186 1.88974 A48 2.39275 -0.00005 0.00000 0.00604 0.00474 2.39749 A49 1.99625 -0.00102 0.00000 0.00101 -0.00029 1.99596 D1 -0.03813 0.00016 0.00000 0.04370 0.04417 0.00605 D2 3.06219 0.00045 0.00000 0.04636 0.04663 3.10882 D3 -3.10860 0.00098 0.00000 0.09158 0.09195 -3.01665 D4 -0.00828 0.00127 0.00000 0.09425 0.09441 0.08612 D5 0.41784 0.00001 0.00000 -0.04327 -0.04328 0.37457 D6 2.66713 0.00125 0.00000 0.01341 0.01353 2.68066 D7 -1.69505 0.00094 0.00000 -0.02418 -0.02394 -1.71899 D8 -2.79579 -0.00082 0.00000 -0.09184 -0.09177 -2.88756 D9 -0.54650 0.00042 0.00000 -0.03515 -0.03497 -0.58147 D10 1.37451 0.00011 0.00000 -0.07275 -0.07244 1.30207 D11 -0.02385 0.00007 0.00000 -0.02446 -0.02445 -0.04830 D12 3.11992 0.00001 0.00000 -0.06665 -0.06665 3.05327 D13 0.88535 0.00018 0.00000 -0.03552 -0.03567 0.84969 D14 -3.12304 -0.00022 0.00000 -0.02688 -0.02669 3.13345 D15 0.02072 -0.00029 0.00000 -0.06908 -0.06889 -0.04817 D16 -2.21384 -0.00012 0.00000 -0.03794 -0.03791 -2.25175 D17 -0.29694 -0.00002 0.00000 0.01003 0.00988 -0.28707 D18 1.83559 0.00028 0.00000 0.01166 0.01151 1.84710 D19 -2.42966 0.00015 0.00000 0.01865 0.01852 -2.41113 D20 2.84256 0.00005 0.00000 0.05067 0.05076 2.89332 D21 -1.30809 0.00035 0.00000 0.05230 0.05240 -1.25570 D22 0.70984 0.00022 0.00000 0.05929 0.05941 0.76925 D23 -1.07127 -0.00052 0.00000 0.00422 0.00426 -1.06701 D24 1.06127 -0.00022 0.00000 0.00585 0.00589 1.06716 D25 3.07920 -0.00035 0.00000 0.01284 0.01291 3.09211 D26 -1.85737 -0.00013 0.00000 0.01038 0.01166 -1.84571 D27 1.64175 0.00030 0.00000 0.14049 0.13629 1.77804 D28 -0.22922 -0.00048 0.00000 0.00645 0.00814 -0.22108 D29 0.53646 0.00065 0.00000 0.01482 0.01607 0.55253 D30 -2.24761 0.00108 0.00000 0.14493 0.14070 -2.10691 D31 2.16461 0.00030 0.00000 0.01090 0.01255 2.17716 D32 2.58784 -0.00031 0.00000 -0.00815 -0.00621 2.58163 D33 -0.19623 0.00011 0.00000 0.12196 0.11842 -0.07781 D34 -2.06719 -0.00066 0.00000 -0.01207 -0.00973 -2.07692 D35 0.65097 -0.00049 0.00000 -0.01275 -0.01278 0.63819 D36 2.80921 -0.00020 0.00000 -0.00049 -0.00053 2.80868 D37 -1.44680 0.00001 0.00000 -0.00391 -0.00390 -1.45070 D38 -1.46686 0.00003 0.00000 -0.00565 -0.00564 -1.47250 D39 0.69138 0.00031 0.00000 0.00662 0.00661 0.69799 D40 2.71855 0.00052 0.00000 0.00320 0.00324 2.72179 D41 2.77882 0.00003 0.00000 -0.00538 -0.00539 2.77343 D42 -1.34613 0.00032 0.00000 0.00689 0.00686 -1.33927 D43 0.68104 0.00052 0.00000 0.00347 0.00349 0.68454 D44 -0.72098 0.00075 0.00000 0.03339 0.03328 -0.68770 D45 -3.00751 -0.00034 0.00000 -0.02820 -0.02834 -3.03585 D46 1.40452 -0.00025 0.00000 0.03484 0.03513 1.43965 D47 -2.87706 0.00083 0.00000 0.02906 0.02895 -2.84812 D48 1.11959 -0.00026 0.00000 -0.03253 -0.03267 1.08692 D49 -0.75156 -0.00017 0.00000 0.03050 0.03080 -0.72076 D50 1.39021 0.00071 0.00000 0.02817 0.02803 1.41825 D51 -0.89632 -0.00038 0.00000 -0.03342 -0.03358 -0.92990 D52 -2.76747 -0.00029 0.00000 0.02961 0.02989 -2.73758 D53 0.01780 -0.00011 0.00000 -0.02582 -0.02501 -0.00720 D54 -1.98864 -0.00130 0.00000 -0.01755 -0.01714 -2.00578 D55 2.22581 -0.00037 0.00000 -0.01707 -0.01703 2.20878 D56 -2.17302 0.00067 0.00000 -0.01739 -0.01642 -2.18944 D57 2.10372 -0.00052 0.00000 -0.00913 -0.00855 2.09517 D58 0.03498 0.00041 0.00000 -0.00864 -0.00844 0.02654 D59 2.11058 0.00011 0.00000 -0.00886 -0.00868 2.10190 D60 0.10413 -0.00109 0.00000 -0.00060 -0.00081 0.10332 D61 -1.96460 -0.00015 0.00000 -0.00011 -0.00070 -1.96530 D62 0.68375 -0.00055 0.00000 -0.00643 -0.00686 0.67689 D63 2.71001 -0.00102 0.00000 -0.04662 -0.04742 2.66259 D64 -1.35585 0.00022 0.00000 0.02934 0.02892 -1.32693 D65 1.07814 0.00041 0.00000 0.16317 0.16540 1.24354 D66 3.10440 -0.00005 0.00000 0.12298 0.12484 -3.05395 D67 -0.96146 0.00118 0.00000 0.19895 0.20118 -0.76028 D68 -1.97842 0.00001 0.00000 0.09175 0.09181 -1.88661 D69 0.04784 -0.00045 0.00000 0.05156 0.05125 0.09909 D70 2.26516 0.00078 0.00000 0.12753 0.12759 2.39276 D71 -1.48392 0.00005 0.00000 -0.01634 -0.01595 -1.49986 D72 1.74316 -0.00098 0.00000 -0.09850 -0.09840 1.64476 D73 -0.02769 0.00023 0.00000 -0.05741 -0.05696 -0.08464 D74 -3.08380 -0.00080 0.00000 -0.13957 -0.13941 3.05998 D75 -3.08827 -0.00023 0.00000 -0.12718 -0.12721 3.06770 D76 0.13881 -0.00126 0.00000 -0.20935 -0.20967 -0.07086 D77 2.12620 0.00020 0.00000 -0.03835 -0.03771 2.08850 D78 -0.97377 -0.00048 0.00000 -0.09698 -0.09630 -1.07007 D79 -0.05402 0.00056 0.00000 -0.02884 -0.02857 -0.08259 D80 3.12919 -0.00012 0.00000 -0.08747 -0.08716 3.04203 D81 -2.29457 -0.00104 0.00000 -0.10673 -0.10715 -2.40172 D82 0.88864 -0.00172 0.00000 -0.16535 -0.16574 0.72290 D83 0.03865 -0.00050 0.00000 -0.00546 -0.00599 0.03265 D84 -3.13744 -0.00002 0.00000 0.04225 0.04293 -3.09450 D85 -0.00825 0.00017 0.00000 0.03683 0.03684 0.02859 D86 3.06948 0.00096 0.00000 0.09853 0.09845 -3.11525 Item Value Threshold Converged? Maximum Force 0.007217 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.308082 0.001800 NO RMS Displacement 0.055287 0.001200 NO Predicted change in Energy=-6.057721D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540578 -0.062312 -1.096805 2 6 0 2.468795 -1.098194 -0.781212 3 6 0 2.920612 -1.278125 0.471456 4 6 0 2.533866 -0.381196 1.587964 5 6 0 1.928050 0.952558 1.118749 6 6 0 1.056854 0.824878 -0.123125 7 1 0 3.571504 -2.132434 0.713522 8 1 0 2.775794 -1.773373 -1.597766 9 1 0 1.114379 -0.038343 -2.114077 10 1 0 1.798211 -0.935835 2.235980 11 1 0 3.431293 -0.162294 2.228131 12 1 0 1.351749 1.419868 1.959559 13 1 0 2.761009 1.667432 0.871500 14 1 0 0.728836 1.830911 -0.489362 15 6 0 -1.129547 -0.873598 -0.111029 16 6 0 -0.573752 0.282431 0.450402 17 6 0 -1.495544 1.411467 -0.015975 18 8 0 -2.446028 0.896564 -0.885497 19 1 0 -0.815304 -1.901247 0.042203 20 1 0 -0.308797 0.278833 1.526274 21 6 0 -2.232004 -0.516700 -0.986005 22 8 0 -2.992003 -1.087468 -1.750169 23 8 0 -1.527287 2.604648 0.255172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426266 0.000000 3 C 2.417051 1.343760 0.000000 4 C 2.880329 2.476150 1.483457 0.000000 5 C 2.467545 2.847427 2.525889 1.538206 0.000000 6 C 1.403264 2.474846 2.872236 2.562031 1.522345 7 H 3.418676 2.125994 1.100955 2.215441 3.518853 8 H 2.168974 1.103121 2.132586 3.485049 3.940663 9 H 1.103206 2.175834 3.388881 3.979649 3.477803 10 H 3.454978 3.095075 2.119077 1.126383 2.197975 11 H 3.826225 3.295218 2.142844 1.123880 2.175629 12 H 3.402039 3.885904 3.457591 2.186164 1.121365 13 H 2.890621 3.235047 2.976879 2.182152 1.125166 14 H 2.147605 3.419399 3.923411 3.530840 2.189894 15 C 2.959647 3.667104 4.111778 4.068124 3.767771 16 C 2.642554 3.560911 3.827055 3.375165 2.674840 17 C 3.543764 4.753943 5.193643 4.692804 3.635821 18 O 4.105743 5.305226 5.947387 5.705263 4.811725 19 H 3.198312 3.479685 3.811772 3.989596 4.102334 20 H 3.227556 3.864675 3.737090 2.918935 2.371385 21 C 3.801463 4.741053 5.408642 5.418228 4.888226 22 O 4.692774 5.546107 6.319097 6.494396 6.049737 23 O 4.283960 5.545610 5.908172 5.213882 3.926132 6 7 8 9 10 6 C 0.000000 7 H 3.971038 0.000000 8 H 3.446771 2.470655 0.000000 9 H 2.170795 4.291620 2.457072 0.000000 10 H 3.035637 2.625699 4.044100 4.494009 0.000000 11 H 3.484376 2.489006 4.202707 4.923234 1.807038 12 H 2.185988 4.370213 4.987910 4.333270 2.413519 13 H 2.145535 3.888552 4.235166 3.812444 3.092860 14 H 1.119744 5.023524 4.290624 2.506483 4.028142 15 C 2.768631 4.936034 4.274537 3.121708 3.752877 16 C 1.811645 4.804576 4.431792 3.086947 3.209153 17 C 2.621127 6.226266 5.557841 3.649066 4.629249 18 O 3.585601 6.924044 5.907903 3.880717 5.578070 19 H 3.311203 4.443895 3.949915 3.441457 3.546144 20 H 2.209906 4.640206 4.846223 3.921504 2.533492 21 C 3.655267 6.259368 5.199184 3.563657 5.176822 22 O 4.764198 7.088114 5.810436 4.253877 6.233660 23 O 3.160454 6.974790 6.412250 4.424606 5.245718 11 12 13 14 15 11 H 0.000000 12 H 2.626760 0.000000 13 H 2.374368 1.797546 0.000000 14 H 4.319827 2.560115 2.451203 0.000000 15 C 5.174832 3.962846 4.749592 3.303194 0.000000 16 C 4.404371 2.697938 3.635407 2.231072 1.400185 17 C 5.637948 3.465528 4.355615 2.312552 2.316142 18 O 6.734891 4.774024 5.549281 3.333120 2.338033 19 H 5.082895 4.404790 5.119884 4.073810 1.085491 20 H 3.830857 2.060851 3.432295 2.747438 2.163906 21 C 6.521442 5.026920 5.757685 3.811103 1.452023 22 O 7.611935 6.238349 6.896359 4.893998 2.490233 23 O 6.011326 3.549294 4.432575 2.498617 3.520013 16 17 18 19 20 16 C 0.000000 17 C 1.530337 0.000000 18 O 2.380589 1.387304 0.000000 19 H 2.234597 3.382334 3.368625 0.000000 20 H 1.108023 2.251613 3.281157 2.685473 0.000000 21 C 2.334883 2.280605 1.432908 2.231864 3.262383 22 O 3.545007 3.389911 2.232068 2.934766 4.449882 23 O 2.517943 1.224013 2.250058 4.566767 2.917162 21 22 23 21 C 0.000000 22 O 1.219558 0.000000 23 O 3.432195 4.449551 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202781 0.629315 -1.203952 2 6 0 -2.331596 1.381708 -0.763591 3 6 0 -3.126001 0.940927 0.226522 4 6 0 -2.918659 -0.374391 0.880425 5 6 0 -2.008431 -1.319374 0.077575 6 6 0 -0.866376 -0.608649 -0.635248 7 1 0 -3.943117 1.571262 0.610061 8 1 0 -2.509191 2.360323 -1.240716 9 1 0 -0.520384 1.095388 -1.934824 10 1 0 -2.480365 -0.186175 1.900822 11 1 0 -3.909574 -0.880119 1.039901 12 1 0 -1.613868 -2.123768 0.751914 13 1 0 -2.621968 -1.839819 -0.709004 14 1 0 -0.299040 -1.316922 -1.291225 15 6 0 0.943150 0.903066 0.815837 16 6 0 0.444429 -0.386589 0.595417 17 6 0 1.622236 -1.149479 -0.015075 18 8 0 2.679043 -0.273831 -0.217597 19 1 0 0.442816 1.731594 1.307261 20 1 0 -0.097298 -0.896739 1.416387 21 6 0 2.281988 1.015550 0.265174 22 8 0 3.120696 1.888403 0.116792 23 8 0 1.765791 -2.328013 -0.312829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4630719 0.5548606 0.4541152 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.7490356426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.008924 -0.000139 -0.002545 Ang= -1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.284052489164E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009239502 0.007712001 0.006090337 2 6 -0.004028256 -0.000637342 -0.010417132 3 6 0.001783852 0.001890124 0.011093114 4 6 -0.004569589 0.008915059 -0.004702225 5 6 0.000737167 -0.011502101 -0.002205545 6 6 0.031252513 0.001520608 -0.004611482 7 1 0.001646362 0.000805576 0.002023629 8 1 -0.000027178 0.000279950 -0.000307234 9 1 0.000797146 0.000546187 -0.000173260 10 1 -0.000198664 0.001428214 -0.000568629 11 1 -0.000455443 -0.000096318 -0.000577375 12 1 0.000232490 -0.001150986 -0.000290303 13 1 -0.000117606 -0.001355657 -0.000306576 14 1 0.000217053 -0.001579029 -0.000887953 15 6 0.002582607 -0.002549405 0.001349986 16 6 -0.021634254 -0.004699753 0.006916275 17 6 0.001071216 -0.000346087 0.003684556 18 8 -0.000378523 0.002979847 -0.000048805 19 1 0.000032146 -0.000324491 0.000051154 20 1 0.002274922 0.000691135 0.000275992 21 6 0.001714357 0.004652818 -0.002279116 22 8 -0.002293329 -0.001534448 -0.000835207 23 8 -0.001399485 -0.005645902 -0.003274203 ------------------------------------------------------------------- Cartesian Forces: Max 0.031252513 RMS 0.005874242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018179897 RMS 0.002541674 Search for a saddle point. Step number 52 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 49 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02356 -0.01851 0.00356 0.00550 0.00675 Eigenvalues --- 0.01045 0.01206 0.01602 0.01846 0.01899 Eigenvalues --- 0.02354 0.02540 0.02880 0.03058 0.03110 Eigenvalues --- 0.03345 0.03638 0.03689 0.04011 0.04079 Eigenvalues --- 0.04377 0.04595 0.04977 0.05585 0.05863 Eigenvalues --- 0.06380 0.06428 0.06735 0.07177 0.08114 Eigenvalues --- 0.09239 0.09659 0.09880 0.10398 0.11532 Eigenvalues --- 0.12067 0.13915 0.14370 0.19408 0.21554 Eigenvalues --- 0.24701 0.25277 0.27927 0.30527 0.33670 Eigenvalues --- 0.34893 0.37693 0.38434 0.39490 0.39601 Eigenvalues --- 0.39669 0.40012 0.40069 0.40562 0.40827 Eigenvalues --- 0.43017 0.43856 0.45520 0.50549 0.56594 Eigenvalues --- 0.60432 0.92937 0.94064 Eigenvectors required to have negative eigenvalues: R16 R8 D82 D81 D70 1 -0.50419 -0.36000 0.19583 0.19401 -0.19298 D67 D50 D44 D47 A39 1 -0.19013 -0.17216 -0.17119 -0.15903 0.14504 RFO step: Lambda0=6.293067080D-03 Lambda=-1.90323522D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.06514390 RMS(Int)= 0.00350116 Iteration 2 RMS(Cart)= 0.00520207 RMS(Int)= 0.00052381 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00052379 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69525 -0.00121 0.00000 -0.00770 -0.00704 2.68821 R2 2.65178 -0.01181 0.00000 0.00291 0.00285 2.65464 R3 2.08476 -0.00014 0.00000 0.00034 0.00034 2.08510 R4 2.53934 0.00961 0.00000 0.00126 0.00202 2.54136 R5 2.08460 0.00005 0.00000 -0.00083 -0.00083 2.08376 R6 2.80333 -0.00375 0.00000 0.00289 0.00306 2.80639 R7 2.08050 0.00079 0.00000 0.00265 0.00265 2.08315 R8 7.77013 0.00108 0.00000 -0.23915 -0.23990 7.53023 R9 2.90679 -0.01199 0.00000 -0.04429 -0.04356 2.86323 R10 2.12855 -0.00090 0.00000 0.00168 0.00168 2.13023 R11 2.12383 -0.00071 0.00000 -0.00274 -0.00274 2.12109 R12 2.87682 -0.00682 0.00000 -0.01884 -0.01849 2.85832 R13 2.11907 -0.00082 0.00000 -0.00048 -0.00048 2.11859 R14 2.12626 -0.00088 0.00000 0.00087 0.00087 2.12713 R15 2.11601 -0.00119 0.00000 0.00278 0.00278 2.11879 R16 3.42351 0.01818 0.00000 -0.09201 -0.09215 3.33136 R17 2.64597 -0.00221 0.00000 0.03343 0.03236 2.67833 R18 2.05128 0.00032 0.00000 -0.00098 -0.00098 2.05030 R19 2.74392 0.00296 0.00000 0.01487 0.01431 2.75824 R20 2.89192 -0.00200 0.00000 -0.00782 -0.00765 2.88427 R21 2.09386 0.00081 0.00000 0.00722 0.00722 2.10108 R22 2.62163 -0.00061 0.00000 -0.01125 -0.01048 2.61114 R23 2.31305 -0.00619 0.00000 -0.00458 -0.00458 2.30847 R24 2.70780 0.00019 0.00000 0.00045 0.00078 2.70859 R25 2.30463 0.00267 0.00000 -0.00106 -0.00106 2.30358 A1 2.12939 -0.00068 0.00000 0.01107 0.01065 2.14004 A2 2.06149 0.00033 0.00000 -0.00439 -0.00416 2.05733 A3 2.08623 0.00050 0.00000 -0.00743 -0.00726 2.07897 A4 2.12039 -0.00311 0.00000 -0.03410 -0.03361 2.08678 A5 2.05089 0.00123 0.00000 0.01796 0.01772 2.06861 A6 2.11124 0.00191 0.00000 0.01623 0.01599 2.12723 A7 2.13294 -0.00109 0.00000 0.00907 0.00825 2.14119 A8 2.10325 0.00021 0.00000 0.00308 0.00306 2.10632 A9 1.07421 0.00015 0.00000 0.03391 0.03475 1.10896 A10 2.04633 0.00090 0.00000 -0.01202 -0.01118 2.03516 A11 1.35957 -0.00012 0.00000 -0.01707 -0.01849 1.34108 A12 2.33206 -0.00063 0.00000 -0.00762 -0.00809 2.32397 A13 1.97942 -0.00094 0.00000 -0.00880 -0.01035 1.96907 A14 1.88131 0.00068 0.00000 -0.01201 -0.01175 1.86956 A15 1.91590 0.00048 0.00000 0.01550 0.01614 1.93204 A16 1.92327 0.00017 0.00000 -0.00010 0.00026 1.92353 A17 1.89585 -0.00039 0.00000 0.00341 0.00380 1.89965 A18 1.86474 0.00006 0.00000 0.00271 0.00254 1.86728 A19 1.98396 0.00323 0.00000 -0.02178 -0.02267 1.96128 A20 1.91243 -0.00203 0.00000 0.00287 0.00331 1.91574 A21 1.90326 -0.00064 0.00000 0.00324 0.00327 1.90653 A22 1.93105 -0.00035 0.00000 0.01258 0.01297 1.94403 A23 1.87306 -0.00130 0.00000 -0.00035 -0.00031 1.87275 A24 1.85507 0.00098 0.00000 0.00503 0.00486 1.85992 A25 2.00621 0.00331 0.00000 -0.01116 -0.01228 1.99394 A26 2.02870 -0.00253 0.00000 -0.04379 -0.04324 1.98546 A27 1.91838 -0.00173 0.00000 -0.00182 -0.00174 1.91664 A28 1.93810 0.00062 0.00000 0.02045 0.01991 1.95801 A29 1.85662 -0.00142 0.00000 0.03109 0.03140 1.88802 A30 1.67991 0.00120 0.00000 0.01687 0.01610 1.69600 A31 1.19548 -0.00035 0.00000 0.04204 0.04167 1.23714 A32 1.16114 -0.00023 0.00000 -0.03870 -0.03806 1.12308 A33 2.60104 -0.00037 0.00000 -0.02495 -0.02603 2.57501 A34 2.22700 -0.00099 0.00000 -0.01056 -0.01104 2.21596 A35 1.91779 0.00052 0.00000 -0.01113 -0.00941 1.90838 A36 2.13834 0.00047 0.00000 0.02164 0.02038 2.15871 A37 2.06866 -0.00157 0.00000 -0.00449 -0.00525 2.06341 A38 1.79750 0.00154 0.00000 0.00675 0.00823 1.80573 A39 1.66407 -0.00030 0.00000 0.04478 0.04451 1.70858 A40 1.82123 -0.00059 0.00000 -0.00595 -0.00675 1.81448 A41 2.07324 0.00042 0.00000 -0.03022 -0.02999 2.04325 A42 2.02901 0.00066 0.00000 -0.00384 -0.00455 2.02446 A43 1.90696 0.00211 0.00000 0.01595 0.01588 1.92284 A44 2.30137 0.00175 0.00000 0.00161 0.00162 2.30299 A45 2.07474 -0.00384 0.00000 -0.01742 -0.01740 2.05733 A46 1.88357 -0.00113 0.00000 -0.00241 -0.00221 1.88136 A47 1.88974 -0.00097 0.00000 0.00498 0.00381 1.89355 A48 2.39749 0.00032 0.00000 0.00780 0.00831 2.40580 A49 1.99596 0.00065 0.00000 -0.01274 -0.01223 1.98373 D1 0.00605 0.00051 0.00000 0.02245 0.02212 0.02817 D2 3.10882 0.00157 0.00000 0.02552 0.02538 3.13420 D3 -3.01665 -0.00094 0.00000 0.03025 0.02996 -2.98668 D4 0.08612 0.00012 0.00000 0.03332 0.03322 0.11935 D5 0.37457 -0.00205 0.00000 0.02017 0.01972 0.39428 D6 2.68066 -0.00022 0.00000 -0.00729 -0.00706 2.67360 D7 -1.71899 -0.00120 0.00000 -0.01120 -0.01129 -1.73028 D8 -2.88756 -0.00059 0.00000 0.01249 0.01200 -2.87556 D9 -0.58147 0.00124 0.00000 -0.01497 -0.01477 -0.59624 D10 1.30207 0.00026 0.00000 -0.01888 -0.01901 1.28306 D11 -0.04830 0.00088 0.00000 -0.00542 -0.00526 -0.05356 D12 3.05327 0.00144 0.00000 -0.00145 -0.00108 3.05219 D13 0.84969 0.00218 0.00000 -0.00298 -0.00311 0.84658 D14 3.13345 -0.00019 0.00000 -0.00857 -0.00862 3.12483 D15 -0.04817 0.00037 0.00000 -0.00460 -0.00444 -0.05261 D16 -2.25175 0.00111 0.00000 -0.00613 -0.00647 -2.25822 D17 -0.28707 -0.00047 0.00000 -0.05339 -0.05329 -0.34035 D18 1.84710 -0.00038 0.00000 -0.06785 -0.06774 1.77936 D19 -2.41113 0.00033 0.00000 -0.06305 -0.06278 -2.47392 D20 2.89332 -0.00100 0.00000 -0.05755 -0.05759 2.83572 D21 -1.25570 -0.00091 0.00000 -0.07201 -0.07205 -1.32775 D22 0.76925 -0.00020 0.00000 -0.06721 -0.06709 0.70216 D23 -1.06701 -0.00161 0.00000 -0.07710 -0.07751 -1.14452 D24 1.06716 -0.00151 0.00000 -0.09156 -0.09197 0.97519 D25 3.09211 -0.00080 0.00000 -0.08676 -0.08701 3.00510 D26 -1.84571 -0.00124 0.00000 0.05378 0.05353 -1.79218 D27 1.77804 -0.00024 0.00000 0.08095 0.08194 1.85997 D28 -0.22108 -0.00068 0.00000 0.10874 0.10813 -0.11295 D29 0.55253 -0.00285 0.00000 0.05389 0.05297 0.60550 D30 -2.10691 -0.00185 0.00000 0.08106 0.08138 -2.02553 D31 2.17716 -0.00229 0.00000 0.10885 0.10757 2.28473 D32 2.58163 -0.00185 0.00000 0.01897 0.01845 2.60008 D33 -0.07781 -0.00085 0.00000 0.04614 0.04686 -0.03095 D34 -2.07692 -0.00129 0.00000 0.07393 0.07305 -2.00387 D35 0.63819 -0.00018 0.00000 0.09082 0.09045 0.72864 D36 2.80868 0.00014 0.00000 0.09365 0.09348 2.90216 D37 -1.45070 -0.00017 0.00000 0.10309 0.10304 -1.34765 D38 -1.47250 -0.00054 0.00000 0.11243 0.11230 -1.36020 D39 0.69799 -0.00022 0.00000 0.11526 0.11533 0.81332 D40 2.72179 -0.00053 0.00000 0.12470 0.12490 2.84670 D41 2.77343 -0.00048 0.00000 0.10723 0.10687 2.88030 D42 -1.33927 -0.00016 0.00000 0.11006 0.10990 -1.22937 D43 0.68454 -0.00048 0.00000 0.11951 0.11947 0.80400 D44 -0.68770 -0.00037 0.00000 -0.07610 -0.07584 -0.76354 D45 -3.03585 -0.00054 0.00000 -0.02093 -0.02041 -3.05626 D46 1.43965 -0.00150 0.00000 -0.06279 -0.06297 1.37668 D47 -2.84812 0.00018 0.00000 -0.07343 -0.07326 -2.92138 D48 1.08692 0.00001 0.00000 -0.01826 -0.01783 1.06910 D49 -0.72076 -0.00094 0.00000 -0.06012 -0.06039 -0.78115 D50 1.41825 -0.00006 0.00000 -0.08583 -0.08581 1.33244 D51 -0.92990 -0.00024 0.00000 -0.03066 -0.03038 -0.96027 D52 -2.73758 -0.00119 0.00000 -0.07252 -0.07294 -2.81052 D53 -0.00720 0.00292 0.00000 0.09198 0.09159 0.08439 D54 -2.00578 0.00336 0.00000 0.09689 0.09686 -1.90892 D55 2.20878 0.00240 0.00000 0.08534 0.08473 2.29351 D56 -2.18944 0.00084 0.00000 0.08663 0.08715 -2.10229 D57 2.09517 0.00127 0.00000 0.09155 0.09242 2.18758 D58 0.02654 0.00032 0.00000 0.07999 0.08029 0.10683 D59 2.10190 0.00008 0.00000 0.05062 0.05049 2.15239 D60 0.10332 0.00052 0.00000 0.05554 0.05576 0.15908 D61 -1.96530 -0.00044 0.00000 0.04398 0.04363 -1.92168 D62 0.67689 -0.00070 0.00000 -0.03799 -0.03926 0.63763 D63 2.66259 -0.00001 0.00000 -0.03609 -0.03643 2.62616 D64 -1.32693 0.00071 0.00000 -0.07216 -0.07229 -1.39923 D65 1.24354 -0.00003 0.00000 -0.02083 -0.02197 1.22157 D66 -3.05395 0.00067 0.00000 -0.01893 -0.01914 -3.07309 D67 -0.76028 0.00138 0.00000 -0.05500 -0.05500 -0.81529 D68 -1.88661 -0.00019 0.00000 -0.01543 -0.01630 -1.90290 D69 0.09909 0.00050 0.00000 -0.01353 -0.01347 0.08563 D70 2.39276 0.00122 0.00000 -0.04960 -0.04933 2.34343 D71 -1.49986 -0.00066 0.00000 -0.05428 -0.05386 -1.55373 D72 1.64476 0.00039 0.00000 -0.07531 -0.07512 1.56963 D73 -0.08464 -0.00053 0.00000 0.00677 0.00671 -0.07794 D74 3.05998 0.00052 0.00000 -0.01425 -0.01455 3.04542 D75 3.06770 -0.00067 0.00000 0.01208 0.01239 3.08010 D76 -0.07086 0.00038 0.00000 -0.00894 -0.00887 -0.07973 D77 2.08850 -0.00174 0.00000 0.01027 0.00998 2.09848 D78 -1.07007 -0.00061 0.00000 0.02071 0.02034 -1.04973 D79 -0.08259 -0.00042 0.00000 0.01489 0.01515 -0.06744 D80 3.04203 0.00070 0.00000 0.02532 0.02551 3.06754 D81 -2.40172 -0.00101 0.00000 0.06500 0.06517 -2.33655 D82 0.72290 0.00012 0.00000 0.07543 0.07553 0.79843 D83 0.03265 0.00007 0.00000 -0.01107 -0.01133 0.02133 D84 -3.09450 -0.00095 0.00000 -0.02010 -0.02020 -3.11470 D85 0.02859 0.00024 0.00000 0.00404 0.00405 0.03265 D86 -3.11525 -0.00054 0.00000 0.01970 0.01966 -3.09559 Item Value Threshold Converged? Maximum Force 0.018180 0.000450 NO RMS Force 0.002542 0.000300 NO Maximum Displacement 0.250986 0.001800 NO RMS Displacement 0.067408 0.001200 NO Predicted change in Energy=-2.654274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513522 -0.013992 -1.080236 2 6 0 2.436403 -1.065151 -0.821438 3 6 0 2.867453 -1.275333 0.434979 4 6 0 2.471368 -0.408804 1.574145 5 6 0 1.956419 0.945495 1.130975 6 6 0 1.048254 0.849733 -0.074804 7 1 0 3.515934 -2.135017 0.670788 8 1 0 2.751301 -1.707783 -1.660347 9 1 0 1.063830 0.041676 -2.086290 10 1 0 1.673232 -0.960029 2.148487 11 1 0 3.334276 -0.256697 2.275647 12 1 0 1.445113 1.455768 1.988342 13 1 0 2.827663 1.597405 0.842908 14 1 0 0.739476 1.858884 -0.453483 15 6 0 -1.068221 -0.882233 -0.049576 16 6 0 -0.542294 0.324798 0.475058 17 6 0 -1.478795 1.401038 -0.067374 18 8 0 -2.412598 0.836829 -0.915273 19 1 0 -0.718180 -1.888969 0.153189 20 1 0 -0.344213 0.357287 1.568629 21 6 0 -2.173362 -0.575898 -0.952487 22 8 0 -2.911057 -1.177064 -1.714304 23 8 0 -1.534261 2.606529 0.122355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422540 0.000000 3 C 2.391650 1.344829 0.000000 4 C 2.849401 2.484116 1.485077 0.000000 5 C 2.450760 2.843414 2.499294 1.515156 0.000000 6 C 1.404774 2.480162 2.843461 2.515592 1.512560 7 H 3.402130 2.129963 1.102357 2.210653 3.483305 8 H 2.176592 1.102680 2.142637 3.496805 3.932327 9 H 1.103388 2.169994 3.368140 3.947515 3.458959 10 H 3.368256 3.068214 2.112271 1.127271 2.178658 11 H 3.825703 3.324412 2.154902 1.122431 2.157320 12 H 3.403093 3.902890 3.448898 2.168268 1.121111 13 H 2.832322 3.164228 2.901829 2.164838 1.125626 14 H 2.121234 3.400726 3.891140 3.500448 2.196756 15 C 2.912302 3.593275 3.984828 3.922920 3.725955 16 C 2.600019 3.533483 3.766750 3.290642 2.656889 17 C 3.461526 4.688228 5.128858 4.644771 3.666640 18 O 4.020638 5.209524 5.844942 5.621558 4.825686 19 H 3.165023 3.402935 3.648660 3.792522 4.017926 20 H 3.256611 3.932884 3.776958 2.917948 2.414630 21 C 3.731645 4.637507 5.274854 5.290114 4.869347 22 O 4.618623 5.422644 6.166057 6.354103 6.024383 23 O 4.195514 5.489823 5.877216 5.219673 3.995146 6 7 8 9 10 6 C 0.000000 7 H 3.943867 0.000000 8 H 3.457629 2.490258 0.000000 9 H 2.167780 4.283957 2.467710 0.000000 10 H 2.934086 2.638133 4.028471 4.394100 0.000000 11 H 3.460449 2.477228 4.235275 4.926504 1.808291 12 H 2.186629 4.349481 5.002710 4.329856 2.431823 13 H 2.137173 3.799252 4.146851 3.756541 3.094789 14 H 1.121217 4.992390 4.269083 2.464449 3.948218 15 C 2.734924 4.806545 4.226685 3.089896 3.514697 16 C 1.762880 4.749550 4.420306 3.036494 3.059363 17 C 2.586497 6.164080 5.485986 3.519777 4.518844 18 O 3.561467 6.818720 5.804828 3.753545 5.413808 19 H 3.266919 4.272724 3.919061 3.452277 3.250076 20 H 2.209602 4.681713 4.926764 3.929457 2.478233 21 C 3.630641 6.118330 5.102404 3.485157 4.955792 22 O 4.740465 6.921890 5.687431 4.174138 5.998663 23 O 3.129630 6.948921 6.336983 4.266926 5.207068 11 12 13 14 15 11 H 0.000000 12 H 2.565933 0.000000 13 H 2.397309 1.800979 0.000000 14 H 4.319354 2.573507 2.471746 0.000000 15 C 5.017962 3.992018 4.703514 3.308267 0.000000 16 C 4.313705 2.742063 3.620974 2.204210 1.417309 17 C 5.603881 3.574661 4.405990 2.297701 2.319959 18 O 6.663657 4.867853 5.579427 3.345656 2.347754 19 H 4.857112 4.385760 5.020310 4.066844 1.084970 20 H 3.795804 2.141146 3.482149 2.741918 2.163143 21 C 6.391933 5.086207 5.740813 3.829072 1.459597 22 O 7.467996 6.294252 6.868036 4.912539 2.500857 23 O 6.044615 3.699031 4.534745 2.461796 3.523948 16 17 18 19 20 16 C 0.000000 17 C 1.526289 0.000000 18 O 2.386049 1.381757 0.000000 19 H 2.243948 3.383981 3.382696 0.000000 20 H 1.111841 2.247932 3.267712 2.681229 0.000000 21 C 2.347236 2.274670 1.433323 2.250384 3.251561 22 O 3.558080 3.377923 2.223213 2.966993 4.440785 23 O 2.512905 1.221590 2.231588 4.569074 2.926945 21 22 23 21 C 0.000000 22 O 1.218999 0.000000 23 O 3.419295 4.425433 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159235 0.538466 -1.219413 2 6 0 -2.265553 1.351051 -0.846068 3 6 0 -3.051249 0.972589 0.177657 4 6 0 -2.856513 -0.305786 0.907925 5 6 0 -2.041232 -1.312865 0.122555 6 6 0 -0.862543 -0.676781 -0.580245 7 1 0 -3.861723 1.627818 0.536821 8 1 0 -2.431685 2.296187 -1.389226 9 1 0 -0.447846 0.943710 -1.959123 10 1 0 -2.339335 -0.058049 1.878437 11 1 0 -3.845413 -0.766633 1.171646 12 1 0 -1.713637 -2.145144 0.798486 13 1 0 -2.691131 -1.779438 -0.669263 14 1 0 -0.312918 -1.406596 -1.230176 15 6 0 0.878799 0.890383 0.830971 16 6 0 0.417883 -0.430914 0.606265 17 6 0 1.618709 -1.139181 -0.014968 18 8 0 2.652799 -0.243294 -0.208090 19 1 0 0.338593 1.695982 1.317128 20 1 0 -0.065224 -0.950690 1.462204 21 6 0 2.222274 1.034180 0.278865 22 8 0 3.040926 1.922064 0.113248 23 8 0 1.801559 -2.301771 -0.342433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4568175 0.5704129 0.4665063 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.7462949820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.009818 0.001734 -0.001266 Ang= 1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.265107883201E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006203117 0.001542286 -0.005553898 2 6 -0.004532226 0.002969680 -0.008012121 3 6 0.008010746 -0.003776961 0.015052001 4 6 -0.000055050 -0.003600245 -0.001343557 5 6 -0.001541476 0.001037239 -0.000343631 6 6 0.013771363 0.003006028 -0.005676956 7 1 0.001043909 0.000688175 0.001248245 8 1 -0.000532309 0.000319634 0.000408583 9 1 0.000586739 0.000836682 -0.000948382 10 1 -0.000055899 0.000753502 0.000613664 11 1 0.001012464 -0.001306075 -0.000521720 12 1 -0.001046411 -0.000369386 -0.000631212 13 1 -0.000004024 -0.000001265 0.000401275 14 1 0.001781049 0.001721867 0.001047803 15 6 -0.003560086 0.007631012 -0.000736601 16 6 -0.015294406 -0.012270531 0.000846088 17 6 -0.000881883 -0.000752129 0.004253983 18 8 -0.000580664 -0.001408605 -0.000921405 19 1 -0.001585501 0.000477171 -0.000639920 20 1 0.002429613 0.002016465 -0.000786035 21 6 0.010714729 0.001969793 0.003648440 22 8 -0.003420965 -0.004678957 -0.001544900 23 8 -0.000056593 0.003194622 0.000140256 ------------------------------------------------------------------- Cartesian Forces: Max 0.015294406 RMS 0.004519381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013305661 RMS 0.002020014 Search for a saddle point. Step number 53 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 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02554 -0.00146 0.00461 0.00549 0.00692 Eigenvalues --- 0.01050 0.01213 0.01605 0.01854 0.01898 Eigenvalues --- 0.02369 0.02561 0.02875 0.03054 0.03125 Eigenvalues --- 0.03412 0.03648 0.03684 0.04033 0.04152 Eigenvalues --- 0.04445 0.04632 0.05015 0.05688 0.05825 Eigenvalues --- 0.06395 0.06467 0.06743 0.07230 0.08133 Eigenvalues --- 0.09243 0.09653 0.09879 0.10407 0.11622 Eigenvalues --- 0.12094 0.13867 0.14404 0.19485 0.21589 Eigenvalues --- 0.24732 0.25277 0.27899 0.30711 0.33698 Eigenvalues --- 0.34946 0.37702 0.38453 0.39510 0.39602 Eigenvalues --- 0.39669 0.40040 0.40115 0.40574 0.40994 Eigenvalues --- 0.43012 0.43844 0.45527 0.50530 0.56961 Eigenvalues --- 0.60932 0.92960 0.94147 Eigenvectors required to have negative eigenvalues: R16 R8 D70 D82 D67 1 0.49583 0.32720 0.19681 -0.19409 0.18904 D81 D44 D50 D47 D63 1 -0.18792 0.16578 0.16551 0.15384 -0.14967 RFO step: Lambda0=2.134602329D-03 Lambda=-3.64790021D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.790 Iteration 1 RMS(Cart)= 0.07794712 RMS(Int)= 0.00429150 Iteration 2 RMS(Cart)= 0.00641869 RMS(Int)= 0.00067151 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00067149 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68821 0.00195 0.00000 -0.00373 -0.00328 2.68493 R2 2.65464 -0.00062 0.00000 0.02484 0.02422 2.67885 R3 2.08510 0.00067 0.00000 -0.00123 -0.00123 2.08387 R4 2.54136 0.01331 0.00000 0.02644 0.02753 2.56889 R5 2.08376 -0.00065 0.00000 -0.00114 -0.00114 2.08262 R6 2.80639 -0.00451 0.00000 -0.00981 -0.01052 2.79587 R7 2.08315 0.00034 0.00000 -0.00041 -0.00041 2.08274 R8 7.53023 0.00361 0.00000 -0.24665 -0.24750 7.28273 R9 2.86323 0.00229 0.00000 0.00979 0.00965 2.87288 R10 2.13023 -0.00002 0.00000 0.00115 0.00115 2.13138 R11 2.12109 0.00028 0.00000 0.00095 0.00095 2.12203 R12 2.85832 0.00013 0.00000 0.02860 0.02910 2.88743 R13 2.11859 -0.00017 0.00000 -0.00231 -0.00231 2.11628 R14 2.12713 -0.00011 0.00000 -0.00136 -0.00136 2.12577 R15 2.11879 0.00071 0.00000 0.00359 0.00359 2.12239 R16 3.33136 0.01133 0.00000 -0.05642 -0.05606 3.27530 R17 2.67833 -0.00509 0.00000 -0.01509 -0.01314 2.66518 R18 2.05030 -0.00107 0.00000 -0.00120 -0.00120 2.04909 R19 2.75824 -0.00692 0.00000 -0.02433 -0.02410 2.73414 R20 2.88427 0.00026 0.00000 0.01220 0.01233 2.89660 R21 2.10108 -0.00028 0.00000 0.00595 0.00595 2.10702 R22 2.61114 0.00078 0.00000 0.00501 0.00450 2.61564 R23 2.30847 0.00318 0.00000 0.00360 0.00360 2.31207 R24 2.70859 -0.00036 0.00000 0.00160 0.00114 2.70973 R25 2.30358 0.00534 0.00000 0.00701 0.00701 2.31058 A1 2.14004 -0.00441 0.00000 -0.02294 -0.02409 2.11595 A2 2.05733 0.00226 0.00000 0.01598 0.01636 2.07368 A3 2.07897 0.00223 0.00000 0.01065 0.01094 2.08991 A4 2.08678 0.00190 0.00000 0.02811 0.02891 2.11570 A5 2.06861 -0.00115 0.00000 -0.00619 -0.00661 2.06199 A6 2.12723 -0.00074 0.00000 -0.02196 -0.02234 2.10488 A7 2.14119 -0.00129 0.00000 -0.01632 -0.01686 2.12433 A8 2.10632 0.00105 0.00000 0.01389 0.01422 2.12053 A9 1.10896 -0.00037 0.00000 0.03543 0.03586 1.14482 A10 2.03516 0.00023 0.00000 0.00284 0.00297 2.03813 A11 1.34108 -0.00070 0.00000 -0.02501 -0.02597 1.31510 A12 2.32397 0.00020 0.00000 -0.01447 -0.01424 2.30973 A13 1.96907 -0.00086 0.00000 -0.01154 -0.01214 1.95693 A14 1.86956 0.00047 0.00000 0.01675 0.01688 1.88644 A15 1.93204 -0.00045 0.00000 -0.01224 -0.01193 1.92011 A16 1.92353 0.00002 0.00000 -0.00693 -0.00698 1.91655 A17 1.89965 0.00101 0.00000 0.01856 0.01896 1.91861 A18 1.86728 -0.00018 0.00000 -0.00469 -0.00472 1.86256 A19 1.96128 0.00204 0.00000 -0.00326 -0.00364 1.95764 A20 1.91574 -0.00086 0.00000 0.00816 0.00791 1.92366 A21 1.90653 -0.00008 0.00000 -0.00574 -0.00533 1.90120 A22 1.94403 -0.00076 0.00000 -0.01607 -0.01586 1.92816 A23 1.87275 -0.00091 0.00000 0.00541 0.00545 1.87820 A24 1.85992 0.00050 0.00000 0.01234 0.01230 1.87223 A25 1.99394 0.00338 0.00000 -0.02065 -0.02102 1.97291 A26 1.98546 -0.00114 0.00000 0.00060 -0.00071 1.98475 A27 1.91664 -0.00079 0.00000 0.02041 0.02041 1.93705 A28 1.95801 -0.00125 0.00000 -0.02657 -0.02669 1.93132 A29 1.88802 -0.00314 0.00000 -0.01418 -0.01445 1.87356 A30 1.69600 0.00249 0.00000 0.05268 0.05271 1.74871 A31 1.23714 0.00037 0.00000 0.05117 0.05101 1.28816 A32 1.12308 -0.00055 0.00000 -0.04833 -0.04747 1.07560 A33 2.57501 0.00152 0.00000 0.01082 0.00680 2.58181 A34 2.21596 0.00037 0.00000 -0.00326 -0.00313 2.21283 A35 1.90838 0.00042 0.00000 0.01334 0.01307 1.92145 A36 2.15871 -0.00078 0.00000 -0.00986 -0.00981 2.14890 A37 2.06341 -0.00068 0.00000 0.00278 0.00365 2.06706 A38 1.80573 -0.00026 0.00000 0.03425 0.03474 1.84047 A39 1.70858 -0.00020 0.00000 0.01471 0.01382 1.72240 A40 1.81448 0.00145 0.00000 -0.00397 -0.00467 1.80981 A41 2.04325 0.00041 0.00000 -0.01594 -0.01608 2.02718 A42 2.02446 -0.00104 0.00000 -0.02638 -0.02700 1.99746 A43 1.92284 -0.00239 0.00000 -0.00923 -0.00875 1.91409 A44 2.30299 0.00137 0.00000 0.00384 0.00338 2.30637 A45 2.05733 0.00102 0.00000 0.00556 0.00511 2.06244 A46 1.88136 -0.00136 0.00000 0.00105 0.00109 1.88244 A47 1.89355 0.00182 0.00000 -0.00192 -0.00172 1.89183 A48 2.40580 -0.00331 0.00000 -0.01097 -0.01181 2.39399 A49 1.98373 0.00151 0.00000 0.01373 0.01284 1.99657 D1 0.02817 0.00037 0.00000 -0.01519 -0.01562 0.01255 D2 3.13420 0.00082 0.00000 -0.01694 -0.01749 3.11671 D3 -2.98668 -0.00054 0.00000 -0.05010 -0.05045 -3.03713 D4 0.11935 -0.00009 0.00000 -0.05186 -0.05231 0.06703 D5 0.39428 -0.00133 0.00000 0.04260 0.04219 0.43647 D6 2.67360 -0.00099 0.00000 -0.01558 -0.01587 2.65773 D7 -1.73028 0.00097 0.00000 0.06021 0.06061 -1.66967 D8 -2.87556 -0.00042 0.00000 0.07827 0.07768 -2.79787 D9 -0.59624 -0.00009 0.00000 0.02008 0.01962 -0.57662 D10 1.28306 0.00188 0.00000 0.09588 0.09610 1.37916 D11 -0.05356 0.00097 0.00000 0.00300 0.00321 -0.05034 D12 3.05219 0.00075 0.00000 0.01700 0.01716 3.06935 D13 0.84658 0.00085 0.00000 0.02342 0.02171 0.86829 D14 3.12483 0.00051 0.00000 0.00444 0.00476 3.12959 D15 -0.05261 0.00029 0.00000 0.01843 0.01871 -0.03390 D16 -2.25822 0.00039 0.00000 0.02485 0.02326 -2.23496 D17 -0.34035 -0.00030 0.00000 -0.02472 -0.02432 -0.36467 D18 1.77936 -0.00048 0.00000 -0.02910 -0.02918 1.75018 D19 -2.47392 -0.00067 0.00000 -0.03157 -0.03160 -2.50551 D20 2.83572 -0.00011 0.00000 -0.03842 -0.03789 2.79784 D21 -1.32775 -0.00029 0.00000 -0.04279 -0.04274 -1.37049 D22 0.70216 -0.00048 0.00000 -0.04527 -0.04516 0.65700 D23 -1.14452 -0.00018 0.00000 -0.06592 -0.06530 -1.20982 D24 0.97519 -0.00036 0.00000 -0.07030 -0.07015 0.90504 D25 3.00510 -0.00055 0.00000 -0.07277 -0.07257 2.93253 D26 -1.79218 0.00056 0.00000 0.09901 0.09767 -1.69451 D27 1.85997 -0.00041 0.00000 0.11148 0.11167 1.97165 D28 -0.11295 0.00166 0.00000 0.20102 0.20101 0.08806 D29 0.60550 -0.00026 0.00000 0.06908 0.06786 0.67336 D30 -2.02553 -0.00123 0.00000 0.08156 0.08186 -1.94368 D31 2.28473 0.00084 0.00000 0.17110 0.17120 2.45592 D32 2.60008 -0.00055 0.00000 0.04751 0.04661 2.64669 D33 -0.03095 -0.00152 0.00000 0.05998 0.06061 0.02966 D34 -2.00387 0.00055 0.00000 0.14952 0.14994 -1.85393 D35 0.72864 -0.00044 0.00000 0.05827 0.05819 0.78682 D36 2.90216 -0.00061 0.00000 0.04114 0.04088 2.94304 D37 -1.34765 -0.00054 0.00000 0.05736 0.05717 -1.29048 D38 -1.36020 -0.00048 0.00000 0.04944 0.04960 -1.31060 D39 0.81332 -0.00065 0.00000 0.03231 0.03229 0.84561 D40 2.84670 -0.00058 0.00000 0.04853 0.04858 2.89528 D41 2.88030 -0.00088 0.00000 0.04816 0.04822 2.92851 D42 -1.22937 -0.00104 0.00000 0.03103 0.03091 -1.19846 D43 0.80400 -0.00098 0.00000 0.04725 0.04720 0.85121 D44 -0.76354 -0.00020 0.00000 -0.06713 -0.06741 -0.83095 D45 -3.05626 -0.00054 0.00000 -0.02310 -0.02378 -3.08003 D46 1.37668 -0.00126 0.00000 -0.06538 -0.06574 1.31094 D47 -2.92138 -0.00002 0.00000 -0.06329 -0.06326 -2.98463 D48 1.06910 -0.00035 0.00000 -0.01926 -0.01963 1.04947 D49 -0.78115 -0.00107 0.00000 -0.06153 -0.06159 -0.84274 D50 1.33244 0.00033 0.00000 -0.07262 -0.07261 1.25983 D51 -0.96027 0.00000 0.00000 -0.02860 -0.02898 -0.98926 D52 -2.81052 -0.00073 0.00000 -0.07087 -0.07094 -2.88147 D53 0.08439 0.00181 0.00000 0.08518 0.08413 0.16852 D54 -1.90892 0.00053 0.00000 0.06486 0.06327 -1.84565 D55 2.29351 0.00179 0.00000 0.07786 0.07648 2.37000 D56 -2.10229 0.00021 0.00000 0.10712 0.10689 -1.99540 D57 2.18758 -0.00106 0.00000 0.08681 0.08603 2.27362 D58 0.10683 0.00019 0.00000 0.09980 0.09925 0.20608 D59 2.15239 0.00146 0.00000 0.11795 0.11826 2.27065 D60 0.15908 0.00019 0.00000 0.09764 0.09740 0.25648 D61 -1.92168 0.00144 0.00000 0.11063 0.11062 -1.81106 D62 0.63763 0.00193 0.00000 -0.01587 -0.01771 0.61992 D63 2.62616 0.00227 0.00000 0.02540 0.02437 2.65052 D64 -1.39923 0.00243 0.00000 -0.02533 -0.02644 -1.42567 D65 1.22157 0.00079 0.00000 -0.01811 -0.01900 1.20257 D66 -3.07309 0.00113 0.00000 0.02316 0.02307 -3.05002 D67 -0.81529 0.00129 0.00000 -0.02757 -0.02774 -0.84302 D68 -1.90290 0.00031 0.00000 -0.03195 -0.03307 -1.93598 D69 0.08563 0.00066 0.00000 0.00933 0.00900 0.09462 D70 2.34343 0.00082 0.00000 -0.04140 -0.04181 2.30162 D71 -1.55373 -0.00215 0.00000 -0.11517 -0.11556 -1.66928 D72 1.56963 -0.00035 0.00000 -0.04905 -0.04974 1.51989 D73 -0.07794 -0.00049 0.00000 0.00353 0.00389 -0.07405 D74 3.04542 0.00132 0.00000 0.06964 0.06970 3.11513 D75 3.08010 -0.00096 0.00000 -0.00982 -0.00964 3.07046 D76 -0.07973 0.00085 0.00000 0.05629 0.05618 -0.02355 D77 2.09848 -0.00075 0.00000 -0.00199 -0.00040 2.09808 D78 -1.04973 0.00022 0.00000 0.03184 0.03299 -1.01674 D79 -0.06744 -0.00053 0.00000 -0.01915 -0.01888 -0.08632 D80 3.06754 0.00044 0.00000 0.01469 0.01451 3.08205 D81 -2.33655 -0.00154 0.00000 0.02481 0.02459 -2.31196 D82 0.79843 -0.00056 0.00000 0.05865 0.05798 0.85641 D83 0.02133 0.00027 0.00000 0.02226 0.02225 0.04358 D84 -3.11470 -0.00055 0.00000 -0.00621 -0.00583 -3.12053 D85 0.03265 0.00006 0.00000 -0.01676 -0.01704 0.01560 D86 -3.09559 -0.00121 0.00000 -0.06496 -0.06592 3.12168 Item Value Threshold Converged? Maximum Force 0.013306 0.000450 NO RMS Force 0.002020 0.000300 NO Maximum Displacement 0.311727 0.001800 NO RMS Displacement 0.080218 0.001200 NO Predicted change in Energy=-1.361773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531811 0.064953 -1.122157 2 6 0 2.408191 -1.019662 -0.849660 3 6 0 2.805110 -1.303185 0.419210 4 6 0 2.397838 -0.463759 1.567445 5 6 0 1.973066 0.930496 1.135224 6 6 0 1.051047 0.900544 -0.082825 7 1 0 3.430069 -2.182708 0.644096 8 1 0 2.731729 -1.651071 -1.692996 9 1 0 1.155924 0.199175 -2.150125 10 1 0 1.542164 -0.978758 2.091572 11 1 0 3.237232 -0.395113 2.310199 12 1 0 1.480452 1.466262 1.986360 13 1 0 2.888834 1.520395 0.854499 14 1 0 0.804783 1.943471 -0.419057 15 6 0 -1.000577 -0.861429 0.002314 16 6 0 -0.508840 0.377714 0.462548 17 6 0 -1.502901 1.396473 -0.106220 18 8 0 -2.413451 0.751662 -0.925342 19 1 0 -0.620638 -1.845088 0.254979 20 1 0 -0.339921 0.461801 1.561454 21 6 0 -2.119989 -0.651470 -0.889982 22 8 0 -2.873255 -1.342022 -1.561356 23 8 0 -1.597415 2.609792 0.019709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420805 0.000000 3 C 2.422582 1.359398 0.000000 4 C 2.874629 2.480228 1.479509 0.000000 5 C 2.457568 2.816419 2.488835 1.520260 0.000000 6 C 1.417588 2.473270 2.860979 2.529537 1.527960 7 H 3.431474 2.151329 1.102138 2.207455 3.472189 8 H 2.170346 1.102075 2.141921 3.485924 3.903702 9 H 1.102735 2.178289 3.402702 3.975192 3.463534 10 H 3.378978 3.066353 2.120632 1.127880 2.178424 11 H 3.860205 3.325970 2.141766 1.122932 2.176216 12 H 3.410158 3.883752 3.446812 2.177629 1.119887 13 H 2.804816 3.096299 2.858162 2.164771 1.124908 14 H 2.133482 3.396541 3.904456 3.504107 2.192441 15 C 2.921576 3.517186 3.853856 3.762579 3.651990 16 C 2.602570 3.490505 3.716123 3.221437 2.630195 17 C 3.466201 4.656936 5.111085 4.634370 3.720305 18 O 4.009414 5.137271 5.767461 5.553354 4.849686 19 H 3.190267 3.327967 3.472230 3.569571 3.899487 20 H 3.295851 3.944658 3.783004 2.889986 2.398178 21 C 3.728648 4.543304 5.137638 5.146352 4.832927 22 O 4.645114 5.338923 6.013982 6.192347 5.993556 23 O 4.191911 5.474817 5.903662 5.272973 4.100335 6 7 8 9 10 6 C 0.000000 7 H 3.961641 0.000000 8 H 3.453706 2.496460 0.000000 9 H 2.185553 4.318885 2.472962 0.000000 10 H 2.915644 2.666245 4.023683 4.419129 0.000000 11 H 3.490658 2.451240 4.225935 4.957772 1.806016 12 H 2.187682 4.349443 4.982080 4.338356 2.448061 13 H 2.154125 3.748357 4.070948 3.711653 3.096714 14 H 1.123118 5.004775 4.272795 2.482431 3.922552 15 C 2.705727 4.667792 4.174652 3.226200 3.293067 16 C 1.733215 4.701460 4.389035 3.103124 2.949636 17 C 2.601758 6.140659 5.453208 3.560957 4.443471 18 O 3.568578 6.724611 5.730210 3.813892 5.267164 19 H 3.232204 4.083335 3.882089 3.622114 2.966700 20 H 2.197941 4.695508 4.948809 4.010279 2.428678 21 C 3.621563 5.958291 5.018287 3.611532 4.733724 22 O 4.755555 6.730725 5.615041 4.353875 5.742104 23 O 3.153790 6.973773 6.311086 4.254424 5.198775 11 12 13 14 15 11 H 0.000000 12 H 2.579896 0.000000 13 H 2.430969 1.807645 0.000000 14 H 4.339887 2.543676 2.478752 0.000000 15 C 4.847969 3.938285 4.639701 3.362192 0.000000 16 C 4.247838 2.732073 3.606042 2.225854 1.410353 17 C 5.614064 3.644744 4.497297 2.392170 2.315649 18 O 6.611659 4.914381 5.645620 3.468971 2.336412 19 H 4.605379 4.286875 4.899214 4.103575 1.084334 20 H 3.753790 2.122084 3.470629 2.725457 2.149028 21 C 6.245533 5.071618 5.731364 3.938245 1.446844 22 O 7.295452 6.279133 6.872515 5.062338 2.486555 23 O 6.135927 3.827355 4.691492 2.531216 3.522200 16 17 18 19 20 16 C 0.000000 17 C 1.532816 0.000000 18 O 2.386130 1.384140 0.000000 19 H 2.235270 3.378842 3.369043 0.000000 20 H 1.114988 2.237694 3.250801 2.665974 0.000000 21 C 2.341870 2.277970 1.433928 2.232423 3.227624 22 O 3.555859 3.390375 2.235945 2.937079 4.407210 23 O 2.522553 1.223493 2.238679 4.566772 2.927821 21 22 23 21 C 0.000000 22 O 1.222708 0.000000 23 O 3.425850 4.443464 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165864 0.401475 -1.313876 2 6 0 -2.232679 1.260445 -0.936035 3 6 0 -2.989162 1.002696 0.163630 4 6 0 -2.782268 -0.211868 0.982761 5 6 0 -2.057912 -1.304813 0.213366 6 6 0 -0.860615 -0.763943 -0.566762 7 1 0 -3.773621 1.700294 0.499322 8 1 0 -2.410084 2.165395 -1.539492 9 1 0 -0.515269 0.699464 -2.152895 10 1 0 -2.181619 0.077494 1.892488 11 1 0 -3.769066 -0.596321 1.356129 12 1 0 -1.735519 -2.120041 0.910226 13 1 0 -2.769381 -1.761645 -0.528615 14 1 0 -0.383462 -1.578515 -1.175195 15 6 0 0.812821 0.879881 0.781724 16 6 0 0.404297 -0.454396 0.577010 17 6 0 1.652161 -1.131365 -0.000982 18 8 0 2.642333 -0.186149 -0.205843 19 1 0 0.239168 1.669343 1.254431 20 1 0 -0.035805 -0.974460 1.459643 21 6 0 2.147070 1.077058 0.258025 22 8 0 2.941450 2.000543 0.152427 23 8 0 1.887161 -2.290898 -0.312736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4266021 0.5801783 0.4754389 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.2161485781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 0.018657 -0.000226 -0.005816 Ang= 2.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.264526240742E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002457887 0.003408837 0.004468623 2 6 -0.000091453 -0.001741873 0.001395238 3 6 -0.000746089 0.000970782 -0.002243941 4 6 -0.001494802 0.001555011 0.000199183 5 6 -0.004007951 -0.002635559 -0.004463763 6 6 0.013958918 -0.000322401 -0.000269723 7 1 0.000046614 0.000437538 -0.000540462 8 1 -0.000031223 0.000031578 -0.000487081 9 1 -0.000073777 -0.000143192 0.000188644 10 1 0.000196879 0.000005997 -0.000270490 11 1 0.000154301 0.000881934 -0.000263109 12 1 -0.000122868 -0.000462977 0.000035718 13 1 -0.000971227 0.000270399 0.000419292 14 1 -0.001306775 -0.000882136 0.000812874 15 6 -0.000256553 -0.007116890 -0.000876665 16 6 -0.005831236 0.004651556 0.004491276 17 6 0.004000576 0.000813919 -0.001260210 18 8 -0.001462886 0.000612645 -0.000618497 19 1 -0.000561934 -0.000603802 -0.000173894 20 1 0.001709262 0.002212324 -0.000585705 21 6 -0.000966636 -0.000129985 0.000253503 22 8 0.000668785 0.001088408 -0.000358748 23 8 -0.000352036 -0.002902112 0.000147936 ------------------------------------------------------------------- Cartesian Forces: Max 0.013958918 RMS 0.002601033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007039767 RMS 0.001080277 Search for a saddle point. Step number 54 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 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02361 -0.00360 0.00461 0.00551 0.00708 Eigenvalues --- 0.01055 0.01230 0.01611 0.01868 0.01916 Eigenvalues --- 0.02398 0.02611 0.02872 0.03058 0.03146 Eigenvalues --- 0.03472 0.03654 0.03692 0.04037 0.04226 Eigenvalues --- 0.04470 0.04669 0.05128 0.05768 0.05840 Eigenvalues --- 0.06401 0.06544 0.06747 0.07283 0.08143 Eigenvalues --- 0.09264 0.09664 0.09884 0.10442 0.11688 Eigenvalues --- 0.12091 0.13829 0.14439 0.19632 0.21630 Eigenvalues --- 0.24826 0.25344 0.27918 0.30776 0.33706 Eigenvalues --- 0.34972 0.37703 0.38454 0.39530 0.39603 Eigenvalues --- 0.39669 0.40046 0.40120 0.40578 0.41049 Eigenvalues --- 0.43042 0.43852 0.45557 0.50634 0.57329 Eigenvalues --- 0.61337 0.92966 0.94181 Eigenvectors required to have negative eigenvalues: R16 R8 D70 D67 D81 1 -0.49494 -0.28226 -0.19719 -0.19134 0.18750 D82 D44 D50 D63 A39 1 0.18442 -0.15740 -0.15595 0.14773 0.14730 RFO step: Lambda0=1.121063442D-03 Lambda=-3.74524243D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.06345632 RMS(Int)= 0.00443159 Iteration 2 RMS(Cart)= 0.00678543 RMS(Int)= 0.00057170 Iteration 3 RMS(Cart)= 0.00000910 RMS(Int)= 0.00057166 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68493 -0.00011 0.00000 -0.00756 -0.00713 2.67780 R2 2.67885 -0.00514 0.00000 0.00341 0.00284 2.68170 R3 2.08387 -0.00017 0.00000 -0.00006 -0.00006 2.08381 R4 2.56889 -0.00233 0.00000 0.00122 0.00223 2.57112 R5 2.08262 0.00035 0.00000 0.00057 0.00057 2.08319 R6 2.79587 0.00092 0.00000 0.00819 0.00800 2.80387 R7 2.08274 -0.00043 0.00000 -0.00018 -0.00018 2.08255 R8 7.28273 -0.00058 0.00000 -0.25558 -0.25617 7.02656 R9 2.87288 -0.00159 0.00000 -0.00528 -0.00469 2.86818 R10 2.13138 -0.00028 0.00000 0.00037 0.00037 2.13175 R11 2.12203 0.00000 0.00000 -0.00104 -0.00104 2.12099 R12 2.88743 -0.00704 0.00000 -0.02614 -0.02552 2.86190 R13 2.11628 -0.00014 0.00000 0.00124 0.00124 2.11752 R14 2.12577 -0.00075 0.00000 -0.00073 -0.00073 2.12504 R15 2.12239 -0.00078 0.00000 0.00573 0.00573 2.12812 R16 3.27530 0.00305 0.00000 -0.09977 -0.10009 3.17522 R17 2.66518 0.00467 0.00000 0.02872 0.02828 2.69346 R18 2.04909 0.00031 0.00000 -0.00125 -0.00125 2.04785 R19 2.73414 0.00056 0.00000 -0.00451 -0.00499 2.72915 R20 2.89660 -0.00231 0.00000 -0.00676 -0.00653 2.89007 R21 2.10702 -0.00015 0.00000 0.00679 0.00679 2.11381 R22 2.61564 0.00144 0.00000 -0.00239 -0.00182 2.61383 R23 2.31207 -0.00284 0.00000 -0.00088 -0.00088 2.31119 R24 2.70973 0.00083 0.00000 0.00956 0.00970 2.71943 R25 2.31058 -0.00083 0.00000 0.00004 0.00004 2.31063 A1 2.11595 0.00124 0.00000 -0.00056 -0.00134 2.11461 A2 2.07368 -0.00065 0.00000 0.00330 0.00360 2.07728 A3 2.08991 -0.00058 0.00000 -0.00387 -0.00351 2.08640 A4 2.11570 -0.00128 0.00000 -0.01500 -0.01409 2.10161 A5 2.06199 0.00033 0.00000 0.00503 0.00457 2.06656 A6 2.10488 0.00098 0.00000 0.00987 0.00940 2.11429 A7 2.12433 -0.00071 0.00000 0.00450 0.00381 2.12815 A8 2.12053 -0.00011 0.00000 0.00607 0.00667 2.12720 A9 1.14482 0.00035 0.00000 0.04508 0.04587 1.19069 A10 2.03813 0.00081 0.00000 -0.01046 -0.01039 2.02774 A11 1.31510 -0.00058 0.00000 -0.01463 -0.01605 1.29905 A12 2.30973 -0.00035 0.00000 -0.02988 -0.03011 2.27962 A13 1.95693 -0.00029 0.00000 -0.00520 -0.00553 1.95139 A14 1.88644 -0.00026 0.00000 -0.01277 -0.01278 1.87365 A15 1.92011 0.00065 0.00000 0.01213 0.01235 1.93247 A16 1.91655 0.00047 0.00000 0.00575 0.00569 1.92224 A17 1.91861 -0.00070 0.00000 -0.00708 -0.00688 1.91173 A18 1.86256 0.00018 0.00000 0.00779 0.00778 1.87034 A19 1.95764 0.00066 0.00000 -0.01703 -0.01688 1.94076 A20 1.92366 -0.00020 0.00000 0.00275 0.00260 1.92626 A21 1.90120 -0.00004 0.00000 0.00428 0.00438 1.90558 A22 1.92816 -0.00003 0.00000 0.01241 0.01250 1.94066 A23 1.87820 -0.00045 0.00000 0.00142 0.00123 1.87943 A24 1.87223 0.00002 0.00000 -0.00339 -0.00340 1.86883 A25 1.97291 0.00115 0.00000 -0.00160 -0.00205 1.97086 A26 1.98475 -0.00015 0.00000 -0.02743 -0.02734 1.95741 A27 1.93705 -0.00023 0.00000 0.01189 0.01174 1.94879 A28 1.93132 0.00046 0.00000 -0.00612 -0.00642 1.92490 A29 1.87356 -0.00089 0.00000 0.00345 0.00316 1.87673 A30 1.74871 -0.00063 0.00000 0.02463 0.02523 1.77394 A31 1.28816 -0.00048 0.00000 0.03449 0.03400 1.32215 A32 1.07560 0.00104 0.00000 -0.01524 -0.01461 1.06099 A33 2.58181 -0.00059 0.00000 -0.01860 -0.02025 2.56156 A34 2.21283 0.00046 0.00000 0.01203 0.01144 2.22427 A35 1.92145 -0.00004 0.00000 -0.00623 -0.00472 1.91673 A36 2.14890 -0.00043 0.00000 -0.00581 -0.00672 2.14218 A37 2.06706 -0.00034 0.00000 0.02024 0.01927 2.08633 A38 1.84047 0.00032 0.00000 0.00921 0.01109 1.85156 A39 1.72240 -0.00112 0.00000 0.02213 0.02168 1.74408 A40 1.80981 -0.00062 0.00000 -0.00267 -0.00365 1.80617 A41 2.02718 0.00131 0.00000 -0.02511 -0.02503 2.00214 A42 1.99746 0.00045 0.00000 -0.02166 -0.02212 1.97534 A43 1.91409 0.00100 0.00000 0.00840 0.00856 1.92265 A44 2.30637 -0.00026 0.00000 -0.00614 -0.00624 2.30012 A45 2.06244 -0.00073 0.00000 -0.00202 -0.00213 2.06031 A46 1.88244 0.00028 0.00000 -0.00375 -0.00358 1.87887 A47 1.89183 -0.00058 0.00000 0.00543 0.00451 1.89634 A48 2.39399 0.00107 0.00000 0.00815 0.00855 2.40254 A49 1.99657 -0.00047 0.00000 -0.01292 -0.01253 1.98404 D1 0.01255 0.00018 0.00000 -0.01832 -0.01827 -0.00573 D2 3.11671 0.00080 0.00000 -0.02122 -0.02145 3.09527 D3 -3.03713 -0.00002 0.00000 -0.00390 -0.00353 -3.04066 D4 0.06703 0.00060 0.00000 -0.00679 -0.00670 0.06033 D5 0.43647 -0.00078 0.00000 0.04739 0.04744 0.48392 D6 2.65773 0.00075 0.00000 0.01362 0.01403 2.67176 D7 -1.66967 -0.00026 0.00000 0.03546 0.03623 -1.63344 D8 -2.79787 -0.00058 0.00000 0.03321 0.03299 -2.76488 D9 -0.57662 0.00095 0.00000 -0.00056 -0.00042 -0.57703 D10 1.37916 -0.00007 0.00000 0.02128 0.02178 1.40094 D11 -0.05034 0.00098 0.00000 -0.00260 -0.00249 -0.05283 D12 3.06935 0.00095 0.00000 0.00376 0.00389 3.07324 D13 0.86829 0.00120 0.00000 0.02039 0.01910 0.88739 D14 3.12959 0.00036 0.00000 0.00049 0.00089 3.13048 D15 -0.03390 0.00033 0.00000 0.00684 0.00727 -0.02663 D16 -2.23496 0.00058 0.00000 0.02347 0.02248 -2.21248 D17 -0.36467 -0.00019 0.00000 -0.00408 -0.00387 -0.36855 D18 1.75018 0.00003 0.00000 -0.00875 -0.00869 1.74150 D19 -2.50551 0.00045 0.00000 -0.00009 -0.00002 -2.50553 D20 2.79784 -0.00016 0.00000 -0.01033 -0.01011 2.78773 D21 -1.37049 0.00007 0.00000 -0.01500 -0.01492 -1.38541 D22 0.65700 0.00048 0.00000 -0.00634 -0.00625 0.65075 D23 -1.20982 -0.00073 0.00000 -0.05124 -0.05118 -1.26100 D24 0.90504 -0.00051 0.00000 -0.05590 -0.05599 0.84904 D25 2.93253 -0.00009 0.00000 -0.04725 -0.04733 2.88520 D26 -1.69451 0.00046 0.00000 0.08697 0.08584 -1.60867 D27 1.97165 0.00040 0.00000 0.09564 0.09570 2.06734 D28 0.08806 -0.00039 0.00000 0.12853 0.12759 0.21565 D29 0.67336 -0.00027 0.00000 0.06880 0.06785 0.74120 D30 -1.94368 -0.00033 0.00000 0.07747 0.07770 -1.86597 D31 2.45592 -0.00112 0.00000 0.11036 0.10960 2.56552 D32 2.64669 0.00028 0.00000 0.03865 0.03831 2.68500 D33 0.02966 0.00022 0.00000 0.04732 0.04817 0.07783 D34 -1.85393 -0.00057 0.00000 0.08020 0.08007 -1.77386 D35 0.78682 -0.00043 0.00000 0.02776 0.02748 0.81430 D36 2.94304 -0.00014 0.00000 0.03371 0.03349 2.97653 D37 -1.29048 -0.00026 0.00000 0.03372 0.03348 -1.25700 D38 -1.31060 -0.00023 0.00000 0.04336 0.04333 -1.26727 D39 0.84561 0.00006 0.00000 0.04930 0.04934 0.89495 D40 2.89528 -0.00005 0.00000 0.04932 0.04934 2.94461 D41 2.92851 -0.00030 0.00000 0.03466 0.03457 2.96309 D42 -1.19846 -0.00001 0.00000 0.04060 0.04058 -1.15788 D43 0.85121 -0.00013 0.00000 0.04061 0.04058 0.89178 D44 -0.83095 0.00086 0.00000 -0.05044 -0.05039 -0.88134 D45 -3.08003 -0.00029 0.00000 -0.00646 -0.00662 -3.08666 D46 1.31094 0.00068 0.00000 -0.03401 -0.03460 1.27634 D47 -2.98463 0.00067 0.00000 -0.05093 -0.05072 -3.03535 D48 1.04947 -0.00048 0.00000 -0.00694 -0.00695 1.04252 D49 -0.84274 0.00049 0.00000 -0.03450 -0.03493 -0.87767 D50 1.25983 0.00091 0.00000 -0.05444 -0.05423 1.20560 D51 -0.98926 -0.00023 0.00000 -0.01046 -0.01046 -0.99971 D52 -2.88147 0.00074 0.00000 -0.03801 -0.03844 -2.91990 D53 0.16852 0.00062 0.00000 0.10373 0.10319 0.27171 D54 -1.84565 0.00137 0.00000 0.08899 0.08832 -1.75733 D55 2.37000 0.00122 0.00000 0.10076 0.09991 2.46990 D56 -1.99540 -0.00006 0.00000 0.09584 0.09602 -1.89938 D57 2.27362 0.00069 0.00000 0.08110 0.08115 2.35477 D58 0.20608 0.00053 0.00000 0.09287 0.09274 0.29881 D59 2.27065 0.00001 0.00000 0.09074 0.09085 2.36149 D60 0.25648 0.00076 0.00000 0.07600 0.07598 0.33246 D61 -1.81106 0.00061 0.00000 0.08778 0.08756 -1.72350 D62 0.61992 -0.00086 0.00000 -0.04342 -0.04620 0.57372 D63 2.65052 -0.00110 0.00000 -0.02283 -0.02418 2.62635 D64 -1.42567 -0.00013 0.00000 -0.06976 -0.07087 -1.49653 D65 1.20257 -0.00033 0.00000 -0.03304 -0.03454 1.16802 D66 -3.05002 -0.00057 0.00000 -0.01245 -0.01252 -3.06254 D67 -0.84302 0.00040 0.00000 -0.05938 -0.05921 -0.90224 D68 -1.93598 -0.00013 0.00000 -0.03117 -0.03275 -1.96872 D69 0.09462 -0.00036 0.00000 -0.01058 -0.01072 0.08390 D70 2.30162 0.00060 0.00000 -0.05751 -0.05741 2.24420 D71 -1.66928 0.00128 0.00000 -0.04269 -0.04215 -1.71143 D72 1.51989 0.00058 0.00000 -0.06209 -0.06173 1.45816 D73 -0.07405 0.00006 0.00000 0.00623 0.00626 -0.06779 D74 3.11513 -0.00064 0.00000 -0.01317 -0.01332 3.10181 D75 3.07046 0.00026 0.00000 0.00798 0.00792 3.07838 D76 -0.02355 -0.00044 0.00000 -0.01142 -0.01166 -0.03521 D77 2.09808 0.00008 0.00000 0.03783 0.03763 2.13570 D78 -1.01674 -0.00033 0.00000 0.02691 0.02668 -0.99007 D79 -0.08632 0.00062 0.00000 0.01140 0.01172 -0.07459 D80 3.08205 0.00022 0.00000 0.00049 0.00077 3.08282 D81 -2.31196 -0.00087 0.00000 0.05978 0.05960 -2.25236 D82 0.85641 -0.00127 0.00000 0.04886 0.04865 0.90506 D83 0.04358 -0.00054 0.00000 -0.00776 -0.00801 0.03557 D84 -3.12053 -0.00020 0.00000 0.00132 0.00114 -3.11939 D85 0.01560 0.00041 0.00000 0.00201 0.00203 0.01764 D86 3.12168 0.00098 0.00000 0.01700 0.01696 3.13864 Item Value Threshold Converged? Maximum Force 0.007040 0.000450 NO RMS Force 0.001080 0.000300 NO Maximum Displacement 0.256651 0.001800 NO RMS Displacement 0.066527 0.001200 NO Predicted change in Energy=-7.296686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539256 0.134242 -1.125894 2 6 0 2.376064 -0.984077 -0.886961 3 6 0 2.737576 -1.315143 0.382244 4 6 0 2.334784 -0.495985 1.551961 5 6 0 1.970570 0.921323 1.149180 6 6 0 1.053239 0.929561 -0.055812 7 1 0 3.334392 -2.215300 0.601378 8 1 0 2.691367 -1.596504 -1.747631 9 1 0 1.182027 0.325641 -2.151422 10 1 0 1.447896 -1.004147 2.029197 11 1 0 3.153641 -0.469442 2.319103 12 1 0 1.509390 1.465936 2.013081 13 1 0 2.906725 1.478117 0.869624 14 1 0 0.839142 1.987684 -0.376370 15 6 0 -0.940184 -0.866856 0.067852 16 6 0 -0.462348 0.417917 0.458448 17 6 0 -1.470642 1.380048 -0.171305 18 8 0 -2.381954 0.679292 -0.940481 19 1 0 -0.548545 -1.833173 0.363146 20 1 0 -0.349267 0.559098 1.562306 21 6 0 -2.067461 -0.720052 -0.822893 22 8 0 -2.814282 -1.446623 -1.462755 23 8 0 -1.580121 2.596916 -0.116105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417029 0.000000 3 C 2.410636 1.360580 0.000000 4 C 2.863731 2.487625 1.483745 0.000000 5 C 2.445709 2.817951 2.485613 1.517777 0.000000 6 C 1.419092 2.470362 2.840349 2.501894 1.514454 7 H 3.424373 2.156260 1.102040 2.204284 3.463885 8 H 2.170115 1.102377 2.148875 3.496512 3.905191 9 H 1.102703 2.177141 3.395786 3.964714 3.445375 10 H 3.355425 3.060372 2.114816 1.128075 2.180609 11 H 3.852100 3.338910 2.154006 1.122380 2.168549 12 H 3.409907 3.894089 3.449996 2.177852 1.120542 13 H 2.767321 3.070764 2.840502 2.165589 1.124525 14 H 2.118300 3.384405 3.884355 3.481956 2.178201 15 C 2.928284 3.452956 3.718295 3.614628 3.583203 16 C 2.568469 3.439811 3.639893 3.139257 2.578686 17 C 3.394520 4.571477 5.027879 4.579346 3.714304 18 O 3.963249 5.040673 5.651279 5.462706 4.834225 19 H 3.232163 3.291971 3.326757 3.393367 3.814583 20 H 3.312619 3.975894 3.799201 2.883997 2.384015 21 C 3.718876 4.451823 4.989475 5.006985 4.784233 22 O 4.643911 5.242631 5.851874 6.041946 5.943416 23 O 4.100604 5.391579 5.847654 5.260699 4.125041 6 7 8 9 10 6 C 0.000000 7 H 3.940268 0.000000 8 H 3.453509 2.512813 0.000000 9 H 2.184694 4.320528 2.477054 0.000000 10 H 2.870931 2.657899 4.020141 4.395065 0.000000 11 H 3.465418 2.455864 4.245266 4.950253 1.810944 12 H 2.185427 4.344541 4.991849 4.330187 2.470901 13 H 2.143072 3.727759 4.043476 3.664628 3.103937 14 H 1.126152 4.984711 4.261162 2.455761 3.886951 15 C 2.686287 4.513862 4.125109 3.294086 3.093324 16 C 1.680252 4.622715 4.344030 3.086083 2.852815 17 C 2.566369 6.050778 5.354156 3.474089 4.363996 18 O 3.556096 6.590341 5.618658 3.780662 5.130371 19 H 3.220860 3.908961 3.874071 3.738772 2.729247 20 H 2.173148 4.710628 4.984753 4.023822 2.427246 21 C 3.612257 5.783107 4.926434 3.663009 4.535732 22 O 4.752206 6.531286 5.515051 4.425570 5.527720 23 O 3.117417 6.915536 6.204213 4.114689 5.170964 11 12 13 14 15 11 H 0.000000 12 H 2.557909 0.000000 13 H 2.440275 1.805598 0.000000 14 H 4.319716 2.535928 2.467197 0.000000 15 C 4.688866 3.902082 4.576073 3.392894 0.000000 16 C 4.162310 2.720842 3.555804 2.203399 1.425318 17 C 5.568369 3.695877 4.500499 2.397160 2.321025 18 O 6.525893 4.948221 5.646656 3.522153 2.342223 19 H 4.403602 4.223920 4.812489 4.131768 1.083674 20 H 3.728405 2.116639 3.453388 2.685450 2.148470 21 C 6.098758 5.061142 5.695532 3.997444 1.444206 22 O 7.132562 6.265667 6.835497 5.130517 2.488199 23 O 6.143394 3.918881 4.728124 2.508332 3.527191 16 17 18 19 20 16 C 0.000000 17 C 1.529360 0.000000 18 O 2.389603 1.383178 0.000000 19 H 2.254755 3.385364 3.372434 0.000000 20 H 1.118581 2.221902 3.226485 2.683405 0.000000 21 C 2.348019 2.278416 1.439061 2.225496 3.205868 22 O 3.563583 3.385747 2.231411 2.935456 4.387507 23 O 2.515465 1.223029 2.236026 4.573786 2.912862 21 22 23 21 C 0.000000 22 O 1.222731 0.000000 23 O 3.426270 4.436985 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152028 0.260682 -1.357666 2 6 0 -2.168703 1.193164 -1.033905 3 6 0 -2.897380 1.049562 0.106089 4 6 0 -2.711262 -0.107582 1.015966 5 6 0 -2.060365 -1.282110 0.308530 6 6 0 -0.863287 -0.836332 -0.505017 7 1 0 -3.649655 1.793863 0.413645 8 1 0 -2.325049 2.052926 -1.705916 9 1 0 -0.511665 0.450603 -2.235059 10 1 0 -2.062707 0.238231 1.871736 11 1 0 -3.692987 -0.430405 1.453846 12 1 0 -1.775116 -2.073698 1.048554 13 1 0 -2.801827 -1.743921 -0.399651 14 1 0 -0.427207 -1.708596 -1.068230 15 6 0 0.756599 0.882887 0.774200 16 6 0 0.374639 -0.475367 0.572244 17 6 0 1.637350 -1.119330 -0.002048 18 8 0 2.614471 -0.160259 -0.198511 19 1 0 0.170601 1.670879 1.232484 20 1 0 -0.007650 -0.994538 1.486322 21 6 0 2.089439 1.098184 0.261446 22 8 0 2.871642 2.030186 0.140614 23 8 0 1.895544 -2.274663 -0.309200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4111953 0.5974636 0.4896563 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.0625510230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 0.019383 0.000588 -0.000456 Ang= 2.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.264476682707E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000482497 -0.003588856 -0.004027383 2 6 -0.000715107 0.000213251 0.000399993 3 6 0.001190573 0.000784065 0.003408783 4 6 0.000971603 -0.001234152 -0.001716524 5 6 0.002800455 -0.001871618 0.002725910 6 6 -0.000249928 0.004908352 -0.001459739 7 1 -0.000114638 -0.000167190 -0.001255796 8 1 0.000221596 0.000017157 0.000222243 9 1 0.000271337 0.000112619 -0.000318742 10 1 -0.000042467 0.000447043 0.000402461 11 1 0.000466602 -0.000624719 -0.000539979 12 1 -0.000500983 -0.000631021 -0.000238822 13 1 0.000107073 0.000429743 0.001076664 14 1 -0.001121916 0.000578102 0.000890098 15 6 -0.000344640 -0.001992553 -0.001326004 16 6 -0.003190105 -0.000062491 0.002085196 17 6 -0.001202433 -0.000514581 -0.002383035 18 8 0.001463173 -0.001317853 0.001291576 19 1 0.000027430 0.000524717 0.000924538 20 1 0.000112032 0.001617184 -0.000071833 21 6 0.000607616 0.002860731 0.000069783 22 8 -0.000147114 -0.000882811 -0.000339414 23 8 -0.000127662 0.000394881 0.000180024 ------------------------------------------------------------------- Cartesian Forces: Max 0.004908352 RMS 0.001467251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004367746 RMS 0.000735221 Search for a saddle point. Step number 55 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 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02344 -0.00364 0.00462 0.00551 0.00708 Eigenvalues --- 0.01060 0.01237 0.01616 0.01892 0.01923 Eigenvalues --- 0.02429 0.02624 0.02882 0.03057 0.03156 Eigenvalues --- 0.03484 0.03661 0.03686 0.04039 0.04243 Eigenvalues --- 0.04465 0.04693 0.05165 0.05788 0.05843 Eigenvalues --- 0.06414 0.06578 0.06751 0.07307 0.08167 Eigenvalues --- 0.09283 0.09667 0.09886 0.10502 0.11831 Eigenvalues --- 0.12129 0.13810 0.14444 0.19742 0.21732 Eigenvalues --- 0.25004 0.25456 0.27960 0.30829 0.33751 Eigenvalues --- 0.35046 0.37715 0.38464 0.39539 0.39604 Eigenvalues --- 0.39669 0.40064 0.40130 0.40585 0.41109 Eigenvalues --- 0.43110 0.43882 0.45624 0.50660 0.57459 Eigenvalues --- 0.61677 0.92970 0.94193 Eigenvectors required to have negative eigenvalues: R16 R8 D70 D67 D81 1 -0.49316 -0.26493 -0.19503 -0.18852 0.18394 D82 D44 A39 D50 D63 1 0.18302 -0.15542 0.15333 -0.15321 0.14706 RFO step: Lambda0=2.496276825D-04 Lambda=-4.21467226D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.07222982 RMS(Int)= 0.00396041 Iteration 2 RMS(Cart)= 0.00593774 RMS(Int)= 0.00074935 Iteration 3 RMS(Cart)= 0.00001045 RMS(Int)= 0.00074931 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00074931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67780 0.00014 0.00000 -0.00684 -0.00609 2.67170 R2 2.68170 0.00432 0.00000 0.04096 0.04063 2.72232 R3 2.08381 0.00023 0.00000 -0.00118 -0.00118 2.08263 R4 2.57112 0.00060 0.00000 0.01313 0.01422 2.58534 R5 2.08319 -0.00012 0.00000 -0.00003 -0.00003 2.08316 R6 2.80387 -0.00202 0.00000 -0.01392 -0.01430 2.78957 R7 2.08255 -0.00018 0.00000 0.00071 0.00071 2.08326 R8 7.02656 0.00115 0.00000 -0.24142 -0.24259 6.78397 R9 2.86818 0.00050 0.00000 -0.00087 -0.00039 2.86779 R10 2.13175 0.00000 0.00000 0.00222 0.00222 2.13398 R11 2.12099 -0.00004 0.00000 0.00005 0.00005 2.12105 R12 2.86190 0.00437 0.00000 0.03297 0.03380 2.89570 R13 2.11752 -0.00028 0.00000 -0.00154 -0.00154 2.11597 R14 2.12504 0.00003 0.00000 -0.00205 -0.00205 2.12299 R15 2.12812 0.00050 0.00000 0.00360 0.00360 2.13172 R16 3.17522 0.00166 0.00000 -0.09791 -0.09765 3.07757 R17 2.69346 0.00073 0.00000 0.01919 0.01846 2.71192 R18 2.04785 -0.00021 0.00000 -0.00271 -0.00271 2.04514 R19 2.72915 -0.00065 0.00000 -0.00862 -0.00943 2.71973 R20 2.89007 0.00066 0.00000 0.01065 0.01095 2.90102 R21 2.11381 0.00014 0.00000 0.00755 0.00755 2.12136 R22 2.61383 -0.00128 0.00000 -0.00521 -0.00414 2.60968 R23 2.31119 0.00041 0.00000 0.00047 0.00047 2.31166 R24 2.71943 -0.00148 0.00000 -0.01325 -0.01286 2.70657 R25 2.31063 0.00079 0.00000 0.00444 0.00444 2.31507 A1 2.11461 -0.00104 0.00000 -0.01012 -0.01080 2.10381 A2 2.07728 0.00036 0.00000 0.01219 0.01243 2.08971 A3 2.08640 0.00070 0.00000 0.00003 0.00022 2.08662 A4 2.10161 0.00114 0.00000 0.01073 0.01161 2.11321 A5 2.06656 -0.00033 0.00000 0.00254 0.00207 2.06863 A6 2.11429 -0.00081 0.00000 -0.01309 -0.01351 2.10078 A7 2.12815 0.00052 0.00000 0.00062 -0.00029 2.12786 A8 2.12720 -0.00045 0.00000 -0.01141 -0.01123 2.11597 A9 1.19069 -0.00033 0.00000 0.03041 0.03087 1.22157 A10 2.02774 -0.00007 0.00000 0.01083 0.01155 2.03929 A11 1.29905 0.00070 0.00000 -0.00778 -0.00940 1.28965 A12 2.27962 -0.00015 0.00000 -0.02678 -0.02582 2.25380 A13 1.95139 0.00069 0.00000 -0.00925 -0.00931 1.94208 A14 1.87365 0.00001 0.00000 0.00577 0.00564 1.87929 A15 1.93247 -0.00065 0.00000 -0.00425 -0.00416 1.92831 A16 1.92224 -0.00037 0.00000 -0.01077 -0.01109 1.91115 A17 1.91173 0.00016 0.00000 0.01768 0.01804 1.92978 A18 1.87034 0.00013 0.00000 0.00072 0.00076 1.87110 A19 1.94076 -0.00009 0.00000 -0.00070 -0.00078 1.93998 A20 1.92626 0.00004 0.00000 -0.00187 -0.00222 1.92403 A21 1.90558 -0.00021 0.00000 0.00188 0.00221 1.90779 A22 1.94066 -0.00005 0.00000 -0.01140 -0.01133 1.92933 A23 1.87943 0.00040 0.00000 0.00540 0.00536 1.88479 A24 1.86883 -0.00010 0.00000 0.00742 0.00743 1.87626 A25 1.97086 -0.00091 0.00000 -0.02943 -0.02966 1.94120 A26 1.95741 0.00068 0.00000 -0.01995 -0.01993 1.93748 A27 1.94879 -0.00031 0.00000 0.00688 0.00667 1.95545 A28 1.92490 0.00089 0.00000 0.00332 0.00234 1.92724 A29 1.87673 0.00036 0.00000 0.01845 0.01808 1.89481 A30 1.77394 -0.00067 0.00000 0.02839 0.02889 1.80283 A31 1.32215 0.00097 0.00000 0.05698 0.05738 1.37953 A32 1.06099 -0.00049 0.00000 -0.03705 -0.03576 1.02523 A33 2.56156 -0.00042 0.00000 -0.04220 -0.04412 2.51745 A34 2.22427 0.00022 0.00000 -0.00839 -0.00865 2.21561 A35 1.91673 -0.00078 0.00000 -0.00765 -0.00521 1.91152 A36 2.14218 0.00056 0.00000 0.01607 0.01387 2.15605 A37 2.08633 -0.00092 0.00000 -0.00471 -0.00608 2.08025 A38 1.85156 0.00017 0.00000 0.01540 0.01814 1.86969 A39 1.74408 0.00013 0.00000 0.03353 0.03292 1.77700 A40 1.80617 0.00010 0.00000 -0.00366 -0.00503 1.80114 A41 2.00214 0.00048 0.00000 -0.01593 -0.01519 1.98695 A42 1.97534 0.00002 0.00000 -0.02520 -0.02573 1.94962 A43 1.92265 -0.00062 0.00000 -0.00166 -0.00155 1.92110 A44 2.30012 0.00029 0.00000 -0.00253 -0.00259 2.29753 A45 2.06031 0.00033 0.00000 0.00412 0.00405 2.06436 A46 1.87887 0.00076 0.00000 0.00232 0.00268 1.88155 A47 1.89634 0.00055 0.00000 0.01126 0.00972 1.90606 A48 2.40254 -0.00088 0.00000 -0.01105 -0.01029 2.39225 A49 1.98404 0.00032 0.00000 -0.00028 0.00049 1.98453 D1 -0.00573 0.00006 0.00000 -0.00407 -0.00453 -0.01026 D2 3.09527 0.00006 0.00000 0.00067 -0.00002 3.09524 D3 -3.04066 -0.00019 0.00000 -0.02692 -0.02702 -3.06768 D4 0.06033 -0.00018 0.00000 -0.02217 -0.02251 0.03782 D5 0.48392 -0.00064 0.00000 0.02641 0.02624 0.51015 D6 2.67176 0.00038 0.00000 -0.00874 -0.00830 2.66346 D7 -1.63344 -0.00022 0.00000 0.01853 0.01931 -1.61413 D8 -2.76488 -0.00042 0.00000 0.05010 0.04942 -2.71546 D9 -0.57703 0.00061 0.00000 0.01494 0.01489 -0.56215 D10 1.40094 0.00000 0.00000 0.04222 0.04250 1.44344 D11 -0.05283 -0.00016 0.00000 -0.01363 -0.01366 -0.06649 D12 3.07324 -0.00026 0.00000 -0.01009 -0.01031 3.06293 D13 0.88739 0.00005 0.00000 0.00634 0.00468 0.89207 D14 3.13048 -0.00018 0.00000 -0.01889 -0.01863 3.11186 D15 -0.02663 -0.00028 0.00000 -0.01536 -0.01528 -0.04191 D16 -2.21248 0.00003 0.00000 0.00107 -0.00029 -2.21277 D17 -0.36855 -0.00017 0.00000 -0.00377 -0.00337 -0.37192 D18 1.74150 -0.00021 0.00000 -0.01889 -0.01896 1.72254 D19 -2.50553 -0.00041 0.00000 -0.01697 -0.01703 -2.52256 D20 2.78773 -0.00008 0.00000 -0.00694 -0.00639 2.78135 D21 -1.38541 -0.00012 0.00000 -0.02205 -0.02198 -1.40738 D22 0.65075 -0.00031 0.00000 -0.02014 -0.02005 0.63070 D23 -1.26100 0.00004 0.00000 -0.03962 -0.03886 -1.29986 D24 0.84904 0.00000 0.00000 -0.05474 -0.05445 0.79460 D25 2.88520 -0.00019 0.00000 -0.05282 -0.05252 2.83268 D26 -1.60867 -0.00039 0.00000 0.08252 0.08205 -1.52661 D27 2.06734 -0.00001 0.00000 0.13151 0.13263 2.19998 D28 0.21565 -0.00040 0.00000 0.14900 0.14748 0.36313 D29 0.74120 -0.00002 0.00000 0.06595 0.06561 0.80681 D30 -1.86597 0.00037 0.00000 0.11495 0.11619 -1.74979 D31 2.56552 -0.00003 0.00000 0.13243 0.13104 2.69656 D32 2.68500 0.00044 0.00000 0.07294 0.07262 2.75763 D33 0.07783 0.00083 0.00000 0.12193 0.12320 0.20103 D34 -1.77386 0.00043 0.00000 0.13942 0.13805 -1.63581 D35 0.81430 -0.00008 0.00000 0.03839 0.03827 0.85257 D36 2.97653 -0.00017 0.00000 0.02191 0.02166 2.99818 D37 -1.25700 -0.00039 0.00000 0.03096 0.03073 -1.22627 D38 -1.26727 -0.00029 0.00000 0.04427 0.04436 -1.22291 D39 0.89495 -0.00038 0.00000 0.02779 0.02775 0.92270 D40 2.94461 -0.00060 0.00000 0.03684 0.03682 2.98143 D41 2.96309 -0.00032 0.00000 0.03917 0.03930 3.00238 D42 -1.15788 -0.00041 0.00000 0.02269 0.02268 -1.13519 D43 0.89178 -0.00063 0.00000 0.03174 0.03175 0.92354 D44 -0.88134 0.00081 0.00000 -0.04604 -0.04604 -0.92737 D45 -3.08666 -0.00011 0.00000 0.00054 0.00013 -3.08653 D46 1.27634 0.00008 0.00000 -0.04349 -0.04449 1.23185 D47 -3.03535 0.00085 0.00000 -0.03491 -0.03458 -3.06993 D48 1.04252 -0.00007 0.00000 0.01168 0.01158 1.05410 D49 -0.87767 0.00012 0.00000 -0.03236 -0.03304 -0.91071 D50 1.20560 0.00075 0.00000 -0.04076 -0.04041 1.16519 D51 -0.99971 -0.00017 0.00000 0.00582 0.00575 -0.99396 D52 -2.91990 0.00002 0.00000 -0.03821 -0.03887 -2.95877 D53 0.27171 0.00032 0.00000 0.10555 0.10466 0.37637 D54 -1.75733 0.00060 0.00000 0.10121 0.10085 -1.65648 D55 2.46990 0.00047 0.00000 0.10947 0.10822 2.57813 D56 -1.89938 0.00142 0.00000 0.12524 0.12507 -1.77431 D57 2.35477 0.00171 0.00000 0.12090 0.12126 2.47603 D58 0.29881 0.00157 0.00000 0.12916 0.12864 0.42745 D59 2.36149 0.00059 0.00000 0.10168 0.10131 2.46280 D60 0.33246 0.00088 0.00000 0.09734 0.09750 0.42995 D61 -1.72350 0.00074 0.00000 0.10560 0.10487 -1.61862 D62 0.57372 -0.00019 0.00000 -0.05165 -0.05369 0.52003 D63 2.62635 -0.00042 0.00000 -0.03739 -0.03776 2.58858 D64 -1.49653 -0.00004 0.00000 -0.08106 -0.08165 -1.57818 D65 1.16802 0.00018 0.00000 -0.01405 -0.01615 1.15187 D66 -3.06254 -0.00005 0.00000 0.00021 -0.00023 -3.06277 D67 -0.90224 0.00033 0.00000 -0.04346 -0.04411 -0.94635 D68 -1.96872 0.00006 0.00000 -0.02132 -0.02329 -1.99201 D69 0.08390 -0.00017 0.00000 -0.00706 -0.00736 0.07654 D70 2.24420 0.00022 0.00000 -0.05072 -0.05125 2.19296 D71 -1.71143 -0.00041 0.00000 -0.06879 -0.06795 -1.77939 D72 1.45816 -0.00030 0.00000 -0.06501 -0.06448 1.39368 D73 -0.06779 0.00001 0.00000 0.00676 0.00691 -0.06088 D74 3.10181 0.00013 0.00000 0.01054 0.01038 3.11219 D75 3.07838 -0.00010 0.00000 -0.00002 0.00014 3.07852 D76 -0.03521 0.00002 0.00000 0.00376 0.00361 -0.03160 D77 2.13570 -0.00068 0.00000 0.00499 0.00459 2.14030 D78 -0.99007 -0.00059 0.00000 0.01069 0.01024 -0.97982 D79 -0.07459 0.00025 0.00000 0.00452 0.00505 -0.06954 D80 3.08282 0.00034 0.00000 0.01022 0.01070 3.09353 D81 -2.25236 -0.00042 0.00000 0.04159 0.04130 -2.21106 D82 0.90506 -0.00033 0.00000 0.04729 0.04695 0.95201 D83 0.03557 -0.00025 0.00000 -0.00027 -0.00066 0.03491 D84 -3.11939 -0.00032 0.00000 -0.00515 -0.00551 -3.12490 D85 0.01764 0.00017 0.00000 -0.00354 -0.00347 0.01416 D86 3.13864 0.00006 0.00000 -0.00657 -0.00629 3.13234 Item Value Threshold Converged? Maximum Force 0.004368 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.295775 0.001800 NO RMS Displacement 0.074477 0.001200 NO Predicted change in Energy=-1.675347D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523699 0.195942 -1.134778 2 6 0 2.329672 -0.944443 -0.913930 3 6 0 2.672776 -1.332266 0.352393 4 6 0 2.293581 -0.542186 1.540285 5 6 0 1.990139 0.897855 1.169848 6 6 0 1.032964 0.971654 -0.024484 7 1 0 3.238834 -2.261008 0.532212 8 1 0 2.650249 -1.539174 -1.784980 9 1 0 1.202630 0.448399 -2.158377 10 1 0 1.372998 -1.018012 1.988977 11 1 0 3.102748 -0.587478 2.316814 12 1 0 1.562916 1.442454 2.050005 13 1 0 2.944357 1.416431 0.882334 14 1 0 0.861305 2.045140 -0.325604 15 6 0 -0.877836 -0.848976 0.135315 16 6 0 -0.441229 0.478647 0.461290 17 6 0 -1.471759 1.370054 -0.245889 18 8 0 -2.346302 0.593035 -0.979736 19 1 0 -0.458736 -1.778809 0.497272 20 1 0 -0.400845 0.685151 1.563970 21 6 0 -1.993754 -0.779352 -0.770899 22 8 0 -2.713696 -1.569390 -1.369525 23 8 0 -1.613447 2.584806 -0.272623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413805 0.000000 3 C 2.422287 1.368102 0.000000 4 C 2.879845 2.487225 1.476178 0.000000 5 C 2.453884 2.802049 2.471369 1.517569 0.000000 6 C 1.440591 2.478709 2.852906 2.515823 1.532338 7 H 3.428870 2.156675 1.102415 2.205463 3.456043 8 H 2.168526 1.102362 2.147483 3.489783 3.886627 9 H 1.102078 2.181486 3.411168 3.981398 3.449531 10 H 3.354734 3.057369 2.113429 1.129251 2.173104 11 H 3.875646 3.341075 2.144420 1.122409 2.181661 12 H 3.420259 3.882023 3.436968 2.175426 1.119725 13 H 2.752563 3.029543 2.812460 2.166239 1.123440 14 H 2.124397 3.382283 3.892041 3.496743 2.197022 15 C 2.910732 3.376113 3.589922 3.482233 3.513824 16 C 2.547213 3.405041 3.603927 3.112156 2.566971 17 C 3.337878 4.500450 4.983738 4.585287 3.769883 18 O 3.893409 4.922693 5.538276 5.400717 4.849572 19 H 3.239333 3.234638 3.166506 3.192548 3.689699 20 H 3.350587 4.031288 3.871051 2.960886 2.432566 21 C 3.668253 4.328940 4.831563 4.876378 4.738241 22 O 4.596414 5.102322 5.659974 5.881749 5.887426 23 O 4.036294 5.330578 5.840018 5.322554 4.232300 6 7 8 9 10 6 C 0.000000 7 H 3.952959 0.000000 8 H 3.466875 2.497370 0.000000 9 H 2.203652 4.327388 2.487061 0.000000 10 H 2.851038 2.673677 4.018175 4.402264 0.000000 11 H 3.492360 2.450312 4.234997 4.970999 1.812422 12 H 2.192261 4.339127 4.977902 4.339174 2.468539 13 H 2.161844 3.705787 3.992075 3.635467 3.101668 14 H 1.128057 4.993136 4.263497 2.454616 3.873244 15 C 2.644123 4.370165 4.075695 3.357461 2.920769 16 C 1.628581 4.588421 4.321408 3.092870 2.804502 17 C 2.545855 5.998311 5.274785 3.414588 4.334758 18 O 3.532039 6.451767 5.491836 3.742330 5.024134 19 H 3.172136 3.729044 3.864180 3.843575 2.481783 20 H 2.158952 4.794960 5.047005 4.059932 2.495579 21 C 3.575497 5.592261 4.813777 3.694501 4.359919 22 O 4.722658 6.287095 5.380095 4.475642 5.318329 23 O 3.109232 6.904658 6.121563 4.006319 5.197498 11 12 13 14 15 11 H 0.000000 12 H 2.561814 0.000000 13 H 2.469509 1.809009 0.000000 14 H 4.351680 2.549315 2.488673 0.000000 15 C 4.546688 3.856677 4.505471 3.407781 0.000000 16 C 4.139972 2.733045 3.538207 2.183964 1.435085 17 C 5.596918 3.805998 4.558192 2.430079 2.328552 18 O 6.477114 5.018250 5.668894 3.581235 2.340754 19 H 4.173030 4.107870 4.683896 4.128223 1.082242 20 H 3.802831 2.160115 3.491386 2.648223 2.149912 21 C 5.961974 5.054090 5.651512 4.040719 1.439217 22 O 6.955881 6.249304 6.782298 5.189917 2.480710 23 O 6.245884 4.097420 4.844854 2.533465 3.535307 16 17 18 19 20 16 C 0.000000 17 C 1.535155 0.000000 18 O 2.391432 1.380984 0.000000 19 H 2.257811 3.390257 3.371958 0.000000 20 H 1.122576 2.211682 3.203706 2.685572 0.000000 21 C 2.347592 2.273338 1.432254 2.227880 3.183354 22 O 3.565172 3.383090 2.227778 2.934899 4.363213 23 O 2.519649 1.223279 2.237015 4.578999 2.907261 21 22 23 21 C 0.000000 22 O 1.225083 0.000000 23 O 3.422057 4.435210 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112052 0.118478 -1.391372 2 6 0 -2.096791 1.097716 -1.126365 3 6 0 -2.821096 1.074937 0.034051 4 6 0 -2.673891 -0.009445 1.024783 5 6 0 -2.085878 -1.257217 0.392072 6 6 0 -0.839502 -0.923284 -0.434423 7 1 0 -3.537026 1.877292 0.276928 8 1 0 -2.247354 1.905260 -1.861488 9 1 0 -0.493333 0.197446 -2.299957 10 1 0 -1.984523 0.361123 1.838822 11 1 0 -3.661839 -0.239142 1.505406 12 1 0 -1.843117 -2.013920 1.180901 13 1 0 -2.845191 -1.718004 -0.295851 14 1 0 -0.446329 -1.848983 -0.945312 15 6 0 0.686296 0.868441 0.771001 16 6 0 0.364719 -0.517616 0.584185 17 6 0 1.661199 -1.103589 0.007577 18 8 0 2.586561 -0.098673 -0.194820 19 1 0 0.060698 1.625878 1.225053 20 1 0 0.055067 -1.042677 1.526843 21 6 0 2.005005 1.129704 0.257100 22 8 0 2.744577 2.098783 0.135658 23 8 0 1.970724 -2.246739 -0.298714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3913094 0.6135209 0.5021362 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3326036960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 0.019383 0.003231 -0.005560 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) = -0.271712168535E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001848471 -0.000841340 0.004839470 2 6 -0.001571669 0.002210222 0.001525848 3 6 -0.000807426 -0.000596067 -0.004603714 4 6 -0.000884181 0.000990700 -0.000640303 5 6 -0.003920163 0.000231351 -0.002804645 6 6 0.007941700 -0.003220286 -0.001383998 7 1 -0.000095498 -0.000020456 -0.000820202 8 1 -0.000192499 -0.000134747 -0.000284516 9 1 -0.000118152 -0.000299202 0.000236083 10 1 -0.000011428 -0.000296260 0.000624217 11 1 0.000049743 0.000867216 -0.000242469 12 1 -0.000549687 -0.000282364 -0.000288701 13 1 -0.000532599 0.000481683 0.000739409 14 1 0.000144251 0.000134743 0.002111361 15 6 0.000118121 -0.000888591 -0.000113783 16 6 -0.001363378 0.003933806 0.001737822 17 6 0.001457888 -0.001432943 -0.001049814 18 8 -0.000612855 0.003114692 0.000057360 19 1 -0.000453106 0.000023668 0.000775912 20 1 0.000005689 0.001277407 -0.000551578 21 6 -0.000511395 -0.005123639 0.000433980 22 8 0.000231619 -0.000040745 -0.000504366 23 8 -0.000173444 -0.000088849 0.000206627 ------------------------------------------------------------------- Cartesian Forces: Max 0.007941700 RMS 0.001845114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006169064 RMS 0.000930569 Search for a saddle point. Step number 56 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 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02299 -0.00268 0.00488 0.00575 0.00713 Eigenvalues --- 0.01062 0.01261 0.01620 0.01904 0.01946 Eigenvalues --- 0.02464 0.02654 0.02889 0.03058 0.03169 Eigenvalues --- 0.03504 0.03664 0.03687 0.04031 0.04263 Eigenvalues --- 0.04477 0.04720 0.05217 0.05758 0.05816 Eigenvalues --- 0.06422 0.06601 0.06751 0.07350 0.08171 Eigenvalues --- 0.09306 0.09670 0.09880 0.10556 0.12016 Eigenvalues --- 0.12155 0.13800 0.14464 0.19858 0.21794 Eigenvalues --- 0.25071 0.25605 0.27986 0.30857 0.33772 Eigenvalues --- 0.35128 0.37721 0.38459 0.39555 0.39604 Eigenvalues --- 0.39669 0.40079 0.40136 0.40590 0.41178 Eigenvalues --- 0.43134 0.43902 0.45647 0.50713 0.57650 Eigenvalues --- 0.62035 0.92973 0.94203 Eigenvectors required to have negative eigenvalues: R16 R8 D70 D67 D81 1 -0.46591 -0.18665 -0.17988 -0.17537 0.17022 D82 D30 D63 A33 A39 1 0.16851 -0.16712 0.15582 0.14924 0.14891 RFO step: Lambda0=5.159485217D-04 Lambda=-3.89744659D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.05691994 RMS(Int)= 0.00274651 Iteration 2 RMS(Cart)= 0.00407654 RMS(Int)= 0.00057058 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00057057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67170 -0.00339 0.00000 -0.01626 -0.01571 2.65599 R2 2.72232 -0.00311 0.00000 0.01394 0.01355 2.73588 R3 2.08263 -0.00025 0.00000 0.00046 0.00046 2.08309 R4 2.58534 -0.00320 0.00000 0.00459 0.00553 2.59087 R5 2.08316 0.00024 0.00000 0.00083 0.00083 2.08400 R6 2.78957 0.00174 0.00000 0.00780 0.00737 2.79695 R7 2.08326 -0.00017 0.00000 0.00021 0.00021 2.08348 R8 6.78397 -0.00078 0.00000 -0.23049 -0.23090 6.55307 R9 2.86779 -0.00100 0.00000 -0.00032 -0.00037 2.86742 R10 2.13398 0.00038 0.00000 0.00251 0.00251 2.13648 R11 2.12105 -0.00017 0.00000 -0.00003 -0.00003 2.12101 R12 2.89570 -0.00617 0.00000 -0.00787 -0.00739 2.88831 R13 2.11597 -0.00015 0.00000 0.00045 0.00045 2.11642 R14 2.12299 -0.00042 0.00000 -0.00118 -0.00118 2.12182 R15 2.13172 -0.00046 0.00000 0.00842 0.00842 2.14014 R16 3.07757 0.00138 0.00000 -0.12825 -0.12841 2.94916 R17 2.71192 0.00278 0.00000 0.02425 0.02417 2.73609 R18 2.04514 0.00006 0.00000 -0.00190 -0.00190 2.04324 R19 2.71973 0.00021 0.00000 -0.01154 -0.01195 2.70777 R20 2.90102 -0.00092 0.00000 -0.00045 -0.00010 2.90092 R21 2.12136 -0.00031 0.00000 0.00902 0.00902 2.13038 R22 2.60968 0.00022 0.00000 -0.00550 -0.00516 2.60452 R23 2.31166 -0.00007 0.00000 0.00280 0.00280 2.31447 R24 2.70657 0.00284 0.00000 0.01879 0.01867 2.72523 R25 2.31507 0.00014 0.00000 0.00090 0.00090 2.31598 A1 2.10381 0.00193 0.00000 0.00682 0.00577 2.10958 A2 2.08971 -0.00106 0.00000 0.00317 0.00355 2.09326 A3 2.08662 -0.00087 0.00000 -0.01150 -0.01104 2.07558 A4 2.11321 -0.00089 0.00000 -0.01321 -0.01278 2.10043 A5 2.06863 0.00028 0.00000 0.00878 0.00855 2.07718 A6 2.10078 0.00062 0.00000 0.00419 0.00396 2.10473 A7 2.12786 -0.00082 0.00000 0.00162 0.00082 2.12868 A8 2.11597 0.00024 0.00000 0.01298 0.01419 2.13016 A9 1.22157 0.00064 0.00000 0.04897 0.04939 1.27096 A10 2.03929 0.00058 0.00000 -0.01449 -0.01495 2.02434 A11 1.28965 -0.00095 0.00000 -0.00940 -0.01027 1.27938 A12 2.25380 -0.00033 0.00000 -0.04049 -0.04076 2.21304 A13 1.94208 0.00015 0.00000 0.01224 0.01199 1.95407 A14 1.87929 -0.00032 0.00000 -0.00992 -0.00989 1.86940 A15 1.92831 0.00062 0.00000 0.00358 0.00371 1.93202 A16 1.91115 0.00040 0.00000 0.00534 0.00526 1.91641 A17 1.92978 -0.00086 0.00000 -0.01295 -0.01271 1.91706 A18 1.87110 0.00002 0.00000 0.00146 0.00143 1.87253 A19 1.93998 -0.00034 0.00000 -0.01590 -0.01575 1.92423 A20 1.92403 0.00064 0.00000 0.00933 0.00916 1.93319 A21 1.90779 -0.00017 0.00000 -0.00047 -0.00037 1.90742 A22 1.92933 -0.00005 0.00000 0.00353 0.00354 1.93287 A23 1.88479 0.00006 0.00000 0.00599 0.00589 1.89068 A24 1.87626 -0.00015 0.00000 -0.00214 -0.00214 1.87412 A25 1.94120 0.00062 0.00000 -0.00983 -0.01020 1.93101 A26 1.93748 0.00065 0.00000 -0.02652 -0.02734 1.91014 A27 1.95545 0.00027 0.00000 0.02977 0.02940 1.98485 A28 1.92724 -0.00070 0.00000 -0.02774 -0.02849 1.89875 A29 1.89481 -0.00050 0.00000 -0.00155 -0.00167 1.89314 A30 1.80283 -0.00046 0.00000 0.03888 0.03963 1.84246 A31 1.37953 -0.00056 0.00000 0.02938 0.02909 1.40862 A32 1.02523 0.00097 0.00000 -0.01414 -0.01356 1.01167 A33 2.51745 -0.00084 0.00000 -0.01911 -0.02069 2.49675 A34 2.21561 0.00006 0.00000 0.00716 0.00683 2.22244 A35 1.91152 0.00071 0.00000 0.00564 0.00699 1.91850 A36 2.15605 -0.00077 0.00000 -0.01280 -0.01381 2.14224 A37 2.08025 -0.00003 0.00000 0.01589 0.01467 2.09492 A38 1.86969 0.00051 0.00000 0.02813 0.02978 1.89947 A39 1.77700 -0.00066 0.00000 0.03626 0.03641 1.81341 A40 1.80114 -0.00054 0.00000 -0.00881 -0.00989 1.79125 A41 1.98695 0.00065 0.00000 -0.03887 -0.03906 1.94789 A42 1.94962 0.00013 0.00000 -0.03362 -0.03512 1.91449 A43 1.92110 0.00082 0.00000 0.00719 0.00763 1.92873 A44 2.29753 -0.00038 0.00000 -0.00784 -0.00806 2.28948 A45 2.06436 -0.00044 0.00000 0.00061 0.00039 2.06475 A46 1.88155 0.00027 0.00000 0.00014 0.00019 1.88174 A47 1.90606 -0.00126 0.00000 -0.00418 -0.00487 1.90119 A48 2.39225 0.00068 0.00000 0.00928 0.00960 2.40185 A49 1.98453 0.00058 0.00000 -0.00483 -0.00451 1.98002 D1 -0.01026 -0.00015 0.00000 -0.03073 -0.03067 -0.04092 D2 3.09524 0.00027 0.00000 -0.03815 -0.03843 3.05682 D3 -3.06768 -0.00005 0.00000 -0.00940 -0.00890 -3.07658 D4 0.03782 0.00037 0.00000 -0.01681 -0.01666 0.02116 D5 0.51015 0.00005 0.00000 0.06141 0.06147 0.57162 D6 2.66346 0.00005 0.00000 -0.00044 0.00020 2.66367 D7 -1.61413 0.00006 0.00000 0.04941 0.05012 -1.56401 D8 -2.71546 -0.00005 0.00000 0.04082 0.04061 -2.67485 D9 -0.56215 -0.00005 0.00000 -0.02103 -0.02065 -0.58280 D10 1.44344 -0.00005 0.00000 0.02882 0.02926 1.47270 D11 -0.06649 0.00080 0.00000 -0.02424 -0.02413 -0.09062 D12 3.06293 0.00070 0.00000 -0.01363 -0.01344 3.04949 D13 0.89207 0.00078 0.00000 0.01030 0.00887 0.90094 D14 3.11186 0.00038 0.00000 -0.01677 -0.01633 3.09553 D15 -0.04191 0.00028 0.00000 -0.00616 -0.00564 -0.04755 D16 -2.21277 0.00036 0.00000 0.01777 0.01667 -2.19610 D17 -0.37192 -0.00014 0.00000 0.03934 0.03959 -0.33232 D18 1.72254 0.00024 0.00000 0.04686 0.04683 1.76937 D19 -2.52256 0.00042 0.00000 0.04481 0.04482 -2.47774 D20 2.78135 -0.00004 0.00000 0.02899 0.02933 2.81067 D21 -1.40738 0.00034 0.00000 0.03651 0.03656 -1.37082 D22 0.63070 0.00052 0.00000 0.03447 0.03455 0.66525 D23 -1.29986 -0.00080 0.00000 -0.02048 -0.02011 -1.31997 D24 0.79460 -0.00042 0.00000 -0.01296 -0.01287 0.78172 D25 2.83268 -0.00024 0.00000 -0.01500 -0.01488 2.81779 D26 -1.52661 0.00095 0.00000 0.08135 0.08045 -1.44616 D27 2.19998 0.00129 0.00000 0.09197 0.09192 2.29189 D28 0.36313 0.00118 0.00000 0.12734 0.12644 0.48957 D29 0.80681 0.00014 0.00000 0.05418 0.05370 0.86052 D30 -1.74979 0.00048 0.00000 0.06480 0.06517 -1.68461 D31 2.69656 0.00037 0.00000 0.10017 0.09969 2.79625 D32 2.75763 0.00015 0.00000 0.02778 0.02794 2.78557 D33 0.20103 0.00050 0.00000 0.03840 0.03941 0.24044 D34 -1.63581 0.00038 0.00000 0.07376 0.07393 -1.56188 D35 0.85257 -0.00056 0.00000 -0.01087 -0.01088 0.84169 D36 2.99818 -0.00041 0.00000 -0.01081 -0.01091 2.98728 D37 -1.22627 -0.00032 0.00000 -0.00817 -0.00828 -1.23455 D38 -1.22291 -0.00052 0.00000 -0.00959 -0.00949 -1.23240 D39 0.92270 -0.00037 0.00000 -0.00953 -0.00952 0.91318 D40 2.98143 -0.00027 0.00000 -0.00689 -0.00690 2.97453 D41 3.00238 -0.00027 0.00000 -0.00688 -0.00682 2.99556 D42 -1.13519 -0.00012 0.00000 -0.00682 -0.00684 -1.14204 D43 0.92354 -0.00003 0.00000 -0.00418 -0.00422 0.91932 D44 -0.92737 0.00097 0.00000 -0.03194 -0.03168 -0.95906 D45 -3.08653 0.00020 0.00000 0.02892 0.02860 -3.05792 D46 1.23185 0.00138 0.00000 -0.00198 -0.00254 1.22931 D47 -3.06993 0.00043 0.00000 -0.03529 -0.03489 -3.10483 D48 1.05410 -0.00034 0.00000 0.02556 0.02539 1.07949 D49 -0.91071 0.00083 0.00000 -0.00534 -0.00576 -0.91646 D50 1.16519 0.00060 0.00000 -0.03822 -0.03781 1.12738 D51 -0.99396 -0.00017 0.00000 0.02263 0.02247 -0.97149 D52 -2.95877 0.00101 0.00000 -0.00827 -0.00867 -2.96744 D53 0.37637 0.00014 0.00000 0.08447 0.08368 0.46005 D54 -1.65648 0.00046 0.00000 0.06419 0.06323 -1.59325 D55 2.57813 0.00042 0.00000 0.07418 0.07293 2.65106 D56 -1.77431 -0.00048 0.00000 0.07818 0.07797 -1.69633 D57 2.47603 -0.00016 0.00000 0.05790 0.05752 2.53355 D58 0.42745 -0.00020 0.00000 0.06789 0.06723 0.49467 D59 2.46280 0.00077 0.00000 0.09114 0.09145 2.55426 D60 0.42995 0.00110 0.00000 0.07087 0.07100 0.50096 D61 -1.61862 0.00106 0.00000 0.08085 0.08071 -1.53792 D62 0.52003 -0.00130 0.00000 -0.04796 -0.05014 0.46989 D63 2.58858 -0.00107 0.00000 -0.00963 -0.01083 2.57776 D64 -1.57818 -0.00092 0.00000 -0.07756 -0.07825 -1.65644 D65 1.15187 -0.00045 0.00000 -0.03856 -0.03984 1.11202 D66 -3.06277 -0.00022 0.00000 -0.00023 -0.00053 -3.06330 D67 -0.94635 -0.00007 0.00000 -0.06817 -0.06796 -1.01431 D68 -1.99201 -0.00032 0.00000 -0.03823 -0.03965 -2.03166 D69 0.07654 -0.00009 0.00000 0.00010 -0.00033 0.07621 D70 2.19296 0.00005 0.00000 -0.06784 -0.06776 2.12520 D71 -1.77939 0.00045 0.00000 -0.05058 -0.04975 -1.82914 D72 1.39368 0.00009 0.00000 -0.06263 -0.06211 1.33157 D73 -0.06088 -0.00001 0.00000 -0.00021 -0.00001 -0.06089 D74 3.11219 -0.00036 0.00000 -0.01226 -0.01237 3.09982 D75 3.07852 0.00012 0.00000 0.00014 0.00021 3.07873 D76 -0.03160 -0.00023 0.00000 -0.01191 -0.01215 -0.04375 D77 2.14030 0.00018 0.00000 0.02860 0.02838 2.16868 D78 -0.97982 -0.00004 0.00000 0.03093 0.03070 -0.94912 D79 -0.06954 0.00024 0.00000 0.00029 0.00085 -0.06869 D80 3.09353 0.00002 0.00000 0.00262 0.00317 3.09670 D81 -2.21106 -0.00026 0.00000 0.07044 0.06978 -2.14128 D82 0.95201 -0.00049 0.00000 0.07277 0.07210 1.02411 D83 0.03491 -0.00022 0.00000 0.00010 -0.00030 0.03461 D84 -3.12490 -0.00003 0.00000 -0.00201 -0.00242 -3.12732 D85 0.01416 0.00018 0.00000 0.00034 0.00045 0.01461 D86 3.13234 0.00045 0.00000 0.00958 0.00982 -3.14102 Item Value Threshold Converged? Maximum Force 0.006169 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.219835 0.001800 NO RMS Displacement 0.058569 0.001200 NO Predicted change in Energy=-1.377319D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.549168 0.252501 -1.139865 2 6 0 2.307517 -0.915588 -0.950447 3 6 0 2.604141 -1.351216 0.315240 4 6 0 2.245584 -0.566757 1.518028 5 6 0 1.972293 0.888356 1.185789 6 6 0 1.024763 0.989198 -0.009246 7 1 0 3.122503 -2.306859 0.498587 8 1 0 2.623419 -1.497130 -1.832597 9 1 0 1.262403 0.563115 -2.157903 10 1 0 1.318238 -1.039589 1.959239 11 1 0 3.055406 -0.635135 2.292157 12 1 0 1.550247 1.425731 2.073154 13 1 0 2.937274 1.394496 0.914949 14 1 0 0.908096 2.079811 -0.291271 15 6 0 -0.823051 -0.838717 0.185319 16 6 0 -0.393150 0.519628 0.443060 17 6 0 -1.450042 1.352184 -0.296110 18 8 0 -2.323267 0.530541 -0.975787 19 1 0 -0.393819 -1.748682 0.581291 20 1 0 -0.420356 0.761865 1.543738 21 6 0 -1.947498 -0.834753 -0.702815 22 8 0 -2.662445 -1.658384 -1.261817 23 8 0 -1.606160 2.563858 -0.382802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405490 0.000000 3 C 2.408777 1.371030 0.000000 4 C 2.867154 2.493770 1.480080 0.000000 5 C 2.447858 2.816042 2.484506 1.517375 0.000000 6 C 1.447764 2.481838 2.842053 2.498793 1.528427 7 H 3.422020 2.167841 1.102528 2.199136 3.464770 8 H 2.166818 1.102803 2.152874 3.497863 3.901943 9 H 1.102324 2.176414 3.403141 3.969349 3.433657 10 H 3.365601 3.075763 2.110305 1.130579 2.177840 11 H 3.851678 3.339532 2.150491 1.122391 2.172145 12 H 3.420521 3.898384 3.451433 2.182125 1.119961 13 H 2.730064 3.035257 2.830118 2.165330 1.122818 14 H 2.114273 3.371247 3.875096 3.473725 2.175726 15 C 2.928189 3.331115 3.467734 3.356576 3.434774 16 C 2.519843 3.360849 3.535555 3.049378 2.506577 17 C 3.304010 4.437363 4.911061 4.542145 3.758129 18 O 3.885869 4.851401 5.430204 5.319547 4.822061 19 H 3.277546 3.215195 3.035873 3.039880 3.594145 20 H 3.367522 4.059076 3.888689 2.978781 2.422580 21 C 3.687792 4.262981 4.692610 4.752463 4.679817 22 O 4.626450 5.034801 5.506214 5.745254 5.827303 23 O 3.983919 5.267412 5.791520 5.315058 4.251247 6 7 8 9 10 6 C 0.000000 7 H 3.939847 0.000000 8 H 3.473058 2.517769 0.000000 9 H 2.203348 4.330550 2.490542 0.000000 10 H 2.842013 2.644777 4.036194 4.418443 0.000000 11 H 3.472524 2.452765 4.235947 4.945068 1.814434 12 H 2.191595 4.345513 4.994968 4.327679 2.478833 13 H 2.162429 3.729303 4.001127 3.597055 3.104286 14 H 1.132513 4.976981 4.255881 2.431093 3.868290 15 C 2.606444 4.221489 4.047672 3.435832 2.787878 16 C 1.560627 4.511310 4.283178 3.083465 2.767455 17 C 2.517679 5.910016 5.203120 3.383232 4.297737 18 O 3.514808 6.315142 5.414358 3.775644 4.933584 19 H 3.139601 3.561308 3.872190 3.948501 2.309262 20 H 2.133498 4.802213 5.076147 4.071035 2.537831 21 C 3.555583 5.414367 4.754833 3.791409 4.218237 22 O 4.708942 6.081543 5.319037 4.598093 5.157902 23 O 3.088828 6.845508 6.040105 3.922067 5.198277 11 12 13 14 15 11 H 0.000000 12 H 2.561374 0.000000 13 H 2.455619 1.807279 0.000000 14 H 4.319256 2.535879 2.458085 0.000000 15 C 4.418444 3.784732 4.433920 3.426634 0.000000 16 C 4.079850 2.693515 3.475600 2.160244 1.447877 17 C 5.563058 3.823683 4.551592 2.467849 2.329149 18 O 6.400655 5.010142 5.656376 3.648357 2.339591 19 H 4.008017 4.010231 4.592067 4.136872 1.081236 20 H 3.820034 2.145758 3.474086 2.620883 2.137599 21 C 5.834274 5.004999 5.607825 4.101033 1.432891 22 O 6.809669 6.195206 6.739083 5.259736 2.479804 23 O 6.254531 4.158119 4.867684 2.562062 3.537448 16 17 18 19 20 16 C 0.000000 17 C 1.535103 0.000000 18 O 2.395537 1.378253 0.000000 19 H 2.272518 3.391284 3.367807 0.000000 20 H 1.127348 2.189468 3.165848 2.688839 0.000000 21 C 2.358680 2.279378 1.442132 2.213168 3.150929 22 O 3.577715 3.386153 2.233439 2.924358 4.330787 23 O 2.516410 1.224763 2.236124 4.582276 2.892208 21 22 23 21 C 0.000000 22 O 1.225562 0.000000 23 O 3.430667 4.440240 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124418 -0.015917 -1.414812 2 6 0 -2.053345 1.018215 -1.207283 3 6 0 -2.734455 1.109728 -0.020928 4 6 0 -2.612221 0.079069 1.034269 5 6 0 -2.069654 -1.229118 0.489573 6 6 0 -0.830865 -0.971904 -0.367942 7 1 0 -3.404700 1.955437 0.205158 8 1 0 -2.194310 1.776686 -1.995334 9 1 0 -0.535874 -0.047923 -2.346322 10 1 0 -1.908766 0.488327 1.819041 11 1 0 -3.602105 -0.097318 1.533046 12 1 0 -1.834673 -1.939261 1.323116 13 1 0 -2.850442 -1.714844 -0.154757 14 1 0 -0.499439 -1.950017 -0.832741 15 6 0 0.637847 0.868318 0.750100 16 6 0 0.338040 -0.536687 0.570035 17 6 0 1.655300 -1.091993 0.010569 18 8 0 2.562542 -0.073799 -0.188861 19 1 0 0.001470 1.623452 1.190404 20 1 0 0.099917 -1.039330 1.550627 21 6 0 1.950036 1.155405 0.251184 22 8 0 2.673551 2.135638 0.118250 23 8 0 1.987824 -2.232576 -0.286990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3736720 0.6299686 0.5144692 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.8146792833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 0.018826 -0.000109 -0.001874 Ang= 2.17 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) = -0.270543623129E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000929756 -0.003649432 -0.002226742 2 6 -0.000768140 0.001902653 0.001876231 3 6 -0.000671580 0.001405512 0.002013566 4 6 0.000806601 -0.000719244 -0.001041888 5 6 0.002172865 -0.002331461 -0.000648845 6 6 0.017603693 0.007025088 -0.003431704 7 1 -0.000266498 -0.000306212 -0.002222409 8 1 0.000007177 0.000056384 0.000124507 9 1 0.000537017 0.000141309 -0.000183209 10 1 0.000137100 0.000423978 0.000783519 11 1 0.000366002 -0.000559969 -0.000283982 12 1 -0.000459084 -0.000961797 -0.000173362 13 1 -0.000028092 0.000615595 0.000830430 14 1 -0.001502929 0.000226278 0.001327074 15 6 0.002565445 -0.002717901 -0.001149700 16 6 -0.018024390 -0.002260698 0.005257576 17 6 -0.000516500 0.000591126 -0.003694292 18 8 0.000362673 -0.001469456 0.001027758 19 1 0.000549134 0.000419434 0.001892147 20 1 -0.000403186 0.001348381 0.000194020 21 6 -0.001987576 0.001523246 -0.000791855 22 8 0.000440719 0.000568601 0.000102944 23 8 0.000009305 -0.001271415 0.000418214 ------------------------------------------------------------------- Cartesian Forces: Max 0.018024390 RMS 0.003481088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015132453 RMS 0.001459059 Search for a saddle point. Step number 57 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 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02456 0.00344 0.00527 0.00712 0.00805 Eigenvalues --- 0.01064 0.01320 0.01625 0.01906 0.01953 Eigenvalues --- 0.02535 0.02694 0.02899 0.03060 0.03193 Eigenvalues --- 0.03563 0.03672 0.03740 0.04048 0.04283 Eigenvalues --- 0.04476 0.04735 0.05263 0.05757 0.05816 Eigenvalues --- 0.06433 0.06603 0.06750 0.07387 0.08192 Eigenvalues --- 0.09319 0.09673 0.09884 0.10626 0.12172 Eigenvalues --- 0.12272 0.13836 0.14512 0.20196 0.22075 Eigenvalues --- 0.25164 0.26086 0.28060 0.30890 0.33867 Eigenvalues --- 0.35199 0.37733 0.38465 0.39560 0.39606 Eigenvalues --- 0.39670 0.40094 0.40151 0.40606 0.41230 Eigenvalues --- 0.43193 0.43942 0.45707 0.50765 0.57677 Eigenvalues --- 0.62325 0.92974 0.94216 Eigenvectors required to have negative eigenvalues: R16 D30 D27 D31 D28 1 -0.31686 -0.22795 -0.22350 -0.20854 -0.20409 D54 D53 D60 D57 D59 1 -0.19966 -0.19776 -0.19128 -0.19062 -0.18938 RFO step: Lambda0=2.764207181D-03 Lambda=-3.03178565D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06564007 RMS(Int)= 0.00237482 Iteration 2 RMS(Cart)= 0.00314049 RMS(Int)= 0.00071245 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00071245 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65599 -0.00243 0.00000 0.00740 0.00818 2.66417 R2 2.73588 0.00139 0.00000 -0.01222 -0.01251 2.72337 R3 2.08309 0.00007 0.00000 0.00022 0.00022 2.08331 R4 2.59087 -0.00140 0.00000 -0.01089 -0.00979 2.58108 R5 2.08400 -0.00013 0.00000 -0.00007 -0.00007 2.08392 R6 2.79695 -0.00213 0.00000 -0.00071 -0.00099 2.79595 R7 2.08348 -0.00023 0.00000 -0.00030 -0.00030 2.08318 R8 6.55307 0.00216 0.00000 0.22398 0.22300 6.77607 R9 2.86742 0.00013 0.00000 -0.00020 0.00021 2.86763 R10 2.13648 0.00002 0.00000 -0.00162 -0.00162 2.13487 R11 2.12101 0.00010 0.00000 0.00004 0.00004 2.12106 R12 2.88831 0.00130 0.00000 -0.00489 -0.00422 2.88408 R13 2.11642 -0.00043 0.00000 0.00010 0.00010 2.11652 R14 2.12182 0.00005 0.00000 0.00085 0.00085 2.12267 R15 2.14014 0.00004 0.00000 -0.00419 -0.00419 2.13595 R16 2.94916 0.01513 0.00000 0.08037 0.08044 3.02959 R17 2.73609 0.00014 0.00000 -0.00942 -0.01028 2.72581 R18 2.04324 0.00056 0.00000 0.00107 0.00107 2.04431 R19 2.70777 0.00144 0.00000 0.00692 0.00613 2.71390 R20 2.90092 0.00097 0.00000 -0.00086 -0.00053 2.90040 R21 2.13038 0.00049 0.00000 -0.00619 -0.00619 2.12419 R22 2.60452 -0.00059 0.00000 -0.00009 0.00091 2.60543 R23 2.31447 -0.00129 0.00000 -0.00093 -0.00093 2.31354 R24 2.72523 -0.00147 0.00000 -0.00589 -0.00557 2.71966 R25 2.31598 -0.00069 0.00000 -0.00107 -0.00107 2.31490 A1 2.10958 -0.00087 0.00000 0.00126 0.00047 2.11005 A2 2.09326 0.00018 0.00000 -0.00477 -0.00442 2.08884 A3 2.07558 0.00073 0.00000 0.00412 0.00449 2.08007 A4 2.10043 0.00112 0.00000 0.00239 0.00308 2.10351 A5 2.07718 -0.00049 0.00000 -0.00387 -0.00424 2.07293 A6 2.10473 -0.00061 0.00000 0.00148 0.00114 2.10588 A7 2.12868 0.00095 0.00000 0.00186 0.00108 2.12976 A8 2.13016 -0.00093 0.00000 -0.01066 -0.00990 2.12025 A9 1.27096 0.00024 0.00000 -0.04283 -0.04252 1.22843 A10 2.02434 -0.00002 0.00000 0.00879 0.00880 2.03314 A11 1.27938 0.00174 0.00000 0.01680 0.01547 1.29485 A12 2.21304 -0.00131 0.00000 0.03024 0.03052 2.24356 A13 1.95407 -0.00067 0.00000 -0.00364 -0.00347 1.95060 A14 1.86940 0.00029 0.00000 0.00339 0.00329 1.87269 A15 1.93202 0.00013 0.00000 -0.00110 -0.00110 1.93092 A16 1.91641 0.00027 0.00000 0.00013 -0.00016 1.91626 A17 1.91706 0.00025 0.00000 0.00234 0.00253 1.91959 A18 1.87253 -0.00024 0.00000 -0.00102 -0.00099 1.87153 A19 1.92423 0.00015 0.00000 0.00733 0.00748 1.93171 A20 1.93319 -0.00076 0.00000 -0.00268 -0.00300 1.93019 A21 1.90742 0.00047 0.00000 -0.00053 -0.00029 1.90713 A22 1.93287 0.00039 0.00000 -0.00122 -0.00119 1.93168 A23 1.89068 -0.00023 0.00000 -0.00160 -0.00172 1.88896 A24 1.87412 0.00000 0.00000 -0.00154 -0.00153 1.87260 A25 1.93101 -0.00029 0.00000 0.01126 0.01111 1.94212 A26 1.91014 0.00080 0.00000 0.01947 0.01951 1.92964 A27 1.98485 -0.00143 0.00000 -0.01399 -0.01444 1.97041 A28 1.89875 0.00072 0.00000 0.00850 0.00810 1.90685 A29 1.89314 0.00078 0.00000 -0.00063 -0.00093 1.89221 A30 1.84246 -0.00050 0.00000 -0.02537 -0.02461 1.81784 A31 1.40862 0.00174 0.00000 -0.04412 -0.04396 1.36466 A32 1.01167 -0.00061 0.00000 0.01488 0.01579 1.02746 A33 2.49675 -0.00070 0.00000 0.04819 0.04618 2.54293 A34 2.22244 0.00033 0.00000 -0.00001 -0.00066 2.22178 A35 1.91850 -0.00117 0.00000 -0.00691 -0.00452 1.91399 A36 2.14224 0.00084 0.00000 0.00693 0.00517 2.14741 A37 2.09492 -0.00253 0.00000 -0.00425 -0.00596 2.08896 A38 1.89947 0.00109 0.00000 -0.02659 -0.02388 1.87559 A39 1.81341 0.00041 0.00000 -0.01447 -0.01497 1.79844 A40 1.79125 0.00048 0.00000 0.00713 0.00582 1.79707 A41 1.94789 0.00061 0.00000 0.01894 0.01975 1.96765 A42 1.91449 0.00009 0.00000 0.02165 0.02111 1.93561 A43 1.92873 -0.00038 0.00000 -0.00337 -0.00322 1.92552 A44 2.28948 0.00012 0.00000 0.00214 0.00206 2.29153 A45 2.06475 0.00026 0.00000 0.00137 0.00128 2.06603 A46 1.88174 0.00044 0.00000 -0.00067 -0.00037 1.88136 A47 1.90119 0.00070 0.00000 0.00388 0.00239 1.90358 A48 2.40185 -0.00018 0.00000 -0.00334 -0.00259 2.39925 A49 1.98002 -0.00052 0.00000 -0.00058 0.00017 1.98019 D1 -0.04092 0.00039 0.00000 0.02115 0.02095 -0.01997 D2 3.05682 0.00067 0.00000 0.02108 0.02050 3.07731 D3 -3.07658 -0.00016 0.00000 0.01415 0.01445 -3.06214 D4 0.02116 0.00012 0.00000 0.01409 0.01399 0.03515 D5 0.57162 -0.00070 0.00000 -0.03908 -0.03900 0.53262 D6 2.66367 0.00052 0.00000 -0.00914 -0.00870 2.65497 D7 -1.56401 -0.00046 0.00000 -0.03666 -0.03566 -1.59967 D8 -2.67485 -0.00019 0.00000 -0.03268 -0.03306 -2.70791 D9 -0.58280 0.00103 0.00000 -0.00274 -0.00276 -0.58556 D10 1.47270 0.00004 0.00000 -0.03027 -0.02971 1.44299 D11 -0.09062 -0.00029 0.00000 0.01077 0.01077 -0.07985 D12 3.04949 0.00020 0.00000 0.00435 0.00426 3.05375 D13 0.90094 0.00165 0.00000 -0.00756 -0.00933 0.89160 D14 3.09553 -0.00057 0.00000 0.01097 0.01137 3.10690 D15 -0.04755 -0.00009 0.00000 0.00455 0.00486 -0.04270 D16 -2.19610 0.00136 0.00000 -0.00735 -0.00874 -2.20484 D17 -0.33232 0.00018 0.00000 -0.01751 -0.01727 -0.34959 D18 1.76937 0.00030 0.00000 -0.01730 -0.01739 1.75197 D19 -2.47774 0.00025 0.00000 -0.01715 -0.01727 -2.49501 D20 2.81067 -0.00028 0.00000 -0.01144 -0.01105 2.79962 D21 -1.37082 -0.00016 0.00000 -0.01124 -0.01117 -1.38200 D22 0.66525 -0.00021 0.00000 -0.01108 -0.01105 0.65420 D23 -1.31997 -0.00106 0.00000 0.02837 0.02901 -1.29096 D24 0.78172 -0.00095 0.00000 0.02857 0.02888 0.81060 D25 2.81779 -0.00099 0.00000 0.02873 0.02900 2.84680 D26 -1.44616 -0.00046 0.00000 -0.08478 -0.08514 -1.53130 D27 2.29189 0.00060 0.00000 -0.12648 -0.12589 2.16601 D28 0.48957 -0.00030 0.00000 -0.14049 -0.14172 0.34786 D29 0.86052 -0.00063 0.00000 -0.06469 -0.06499 0.79553 D30 -1.68461 0.00044 0.00000 -0.10640 -0.10574 -1.79035 D31 2.79625 -0.00047 0.00000 -0.12041 -0.12156 2.67469 D32 2.78557 0.00060 0.00000 -0.04349 -0.04333 2.74224 D33 0.24044 0.00166 0.00000 -0.08519 -0.08407 0.15636 D34 -1.56188 0.00076 0.00000 -0.09920 -0.09990 -1.66179 D35 0.84169 -0.00046 0.00000 -0.00286 -0.00300 0.83870 D36 2.98728 -0.00039 0.00000 -0.00118 -0.00141 2.98587 D37 -1.23455 -0.00056 0.00000 -0.00501 -0.00525 -1.23980 D38 -1.23240 -0.00058 0.00000 -0.00489 -0.00481 -1.23721 D39 0.91318 -0.00050 0.00000 -0.00321 -0.00322 0.90996 D40 2.97453 -0.00067 0.00000 -0.00703 -0.00706 2.96747 D41 2.99556 -0.00059 0.00000 -0.00512 -0.00501 2.99055 D42 -1.14204 -0.00051 0.00000 -0.00344 -0.00342 -1.14546 D43 0.91932 -0.00068 0.00000 -0.00727 -0.00726 0.91205 D44 -0.95906 0.00051 0.00000 0.02691 0.02694 -0.93212 D45 -3.05792 -0.00076 0.00000 -0.00939 -0.00977 -3.06769 D46 1.22931 -0.00095 0.00000 0.01639 0.01551 1.24481 D47 -3.10483 0.00110 0.00000 0.02609 0.02640 -3.07843 D48 1.07949 -0.00017 0.00000 -0.01021 -0.01030 1.06919 D49 -0.91646 -0.00036 0.00000 0.01557 0.01497 -0.90149 D50 1.12738 0.00102 0.00000 0.02961 0.02995 1.15733 D51 -0.97149 -0.00025 0.00000 -0.00668 -0.00675 -0.97824 D52 -2.96744 -0.00044 0.00000 0.01910 0.01852 -2.94893 D53 0.46005 0.00110 0.00000 -0.10142 -0.10221 0.35783 D54 -1.59325 0.00128 0.00000 -0.08599 -0.08657 -1.67983 D55 2.65106 0.00048 0.00000 -0.09155 -0.09288 2.55817 D56 -1.69633 0.00188 0.00000 -0.10582 -0.10590 -1.80224 D57 2.53355 0.00206 0.00000 -0.09039 -0.09026 2.44329 D58 0.49467 0.00126 0.00000 -0.09595 -0.09657 0.39810 D59 2.55426 0.00093 0.00000 -0.10238 -0.10240 2.45186 D60 0.50096 0.00111 0.00000 -0.08695 -0.08676 0.41420 D61 -1.53792 0.00031 0.00000 -0.09251 -0.09307 -1.63098 D62 0.46989 -0.00148 0.00000 0.06426 0.06189 0.53179 D63 2.57776 -0.00119 0.00000 0.03278 0.03203 2.60978 D64 -1.65644 -0.00054 0.00000 0.07076 0.06987 -1.58657 D65 1.11202 -0.00040 0.00000 0.02528 0.02344 1.13547 D66 -3.06330 -0.00012 0.00000 -0.00621 -0.00642 -3.06972 D67 -1.01431 0.00053 0.00000 0.03178 0.03142 -0.98289 D68 -2.03166 -0.00114 0.00000 0.03053 0.02861 -2.00305 D69 0.07621 -0.00086 0.00000 -0.00095 -0.00126 0.07495 D70 2.12520 -0.00021 0.00000 0.03704 0.03659 2.16178 D71 -1.82914 -0.00049 0.00000 0.05896 0.06013 -1.76901 D72 1.33157 -0.00049 0.00000 0.06169 0.06254 1.39410 D73 -0.06089 0.00050 0.00000 0.00115 0.00124 -0.05965 D74 3.09982 0.00050 0.00000 0.00389 0.00365 3.10347 D75 3.07873 -0.00020 0.00000 0.00611 0.00614 3.08486 D76 -0.04375 -0.00021 0.00000 0.00885 0.00854 -0.03521 D77 2.16868 -0.00121 0.00000 -0.01521 -0.01578 2.15290 D78 -0.94912 -0.00142 0.00000 -0.02265 -0.02322 -0.97234 D79 -0.06869 0.00090 0.00000 0.00022 0.00075 -0.06794 D80 3.09670 0.00069 0.00000 -0.00723 -0.00669 3.09000 D81 -2.14128 -0.00009 0.00000 -0.03522 -0.03553 -2.17681 D82 1.02411 -0.00030 0.00000 -0.04267 -0.04298 0.98113 D83 0.03461 -0.00067 0.00000 0.00003 -0.00038 0.03423 D84 -3.12732 -0.00049 0.00000 0.00641 0.00600 -3.12132 D85 0.01461 0.00013 0.00000 -0.00073 -0.00058 0.01404 D86 -3.14102 0.00013 0.00000 -0.00279 -0.00239 3.13977 Item Value Threshold Converged? Maximum Force 0.015132 0.000450 NO RMS Force 0.001459 0.000300 NO Maximum Displacement 0.269660 0.001800 NO RMS Displacement 0.067107 0.001200 NO Predicted change in Energy=-2.680366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539137 0.187661 -1.135456 2 6 0 2.342002 -0.950097 -0.915220 3 6 0 2.670181 -1.332325 0.354324 4 6 0 2.291272 -0.529673 1.538073 5 6 0 1.974410 0.906897 1.165747 6 6 0 1.027198 0.957400 -0.029871 7 1 0 3.227304 -2.263343 0.549356 8 1 0 2.664025 -1.548637 -1.783634 9 1 0 1.220166 0.440712 -2.159957 10 1 0 1.380240 -1.016022 1.996065 11 1 0 3.105401 -0.555163 2.310316 12 1 0 1.536963 1.453155 2.040206 13 1 0 2.924809 1.435005 0.883649 14 1 0 0.869424 2.034182 -0.335178 15 6 0 -0.876258 -0.858170 0.118739 16 6 0 -0.422284 0.469938 0.451386 17 6 0 -1.461145 1.370048 -0.231443 18 8 0 -2.353795 0.607745 -0.954612 19 1 0 -0.458762 -1.797375 0.456212 20 1 0 -0.397344 0.655683 1.559724 21 6 0 -2.006130 -0.775732 -0.763915 22 8 0 -2.740832 -1.550397 -1.364515 23 8 0 -1.594718 2.586981 -0.240104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409820 0.000000 3 C 2.410200 1.365847 0.000000 4 C 2.868455 2.489573 1.479555 0.000000 5 C 2.449959 2.813179 2.481254 1.517486 0.000000 6 C 1.441145 2.480141 2.844264 2.503541 1.526192 7 H 3.419930 2.157164 1.102370 2.204389 3.464117 8 H 2.168003 1.102765 2.148881 3.494420 3.899239 9 H 1.102442 2.177669 3.401148 3.970433 3.441877 10 H 3.358650 3.066743 2.111708 1.129722 2.177174 11 H 3.857242 3.338088 2.149256 1.122414 2.174120 12 H 3.418524 3.893360 3.447503 2.180074 1.120016 13 H 2.748225 3.043732 2.828981 2.165548 1.123270 14 H 2.120991 3.377997 3.879627 3.479091 2.178196 15 C 2.915631 3.381526 3.585743 3.486498 3.512548 16 C 2.538684 3.394906 3.580629 3.089255 2.538776 17 C 3.349174 4.507167 4.971296 4.562977 3.737604 18 O 3.919705 4.947619 5.542338 5.392944 4.828951 19 H 3.235024 3.231561 3.164954 3.215615 3.706326 20 H 3.351567 4.025903 3.849009 2.938400 2.417342 21 C 3.692572 4.354257 4.840262 4.881328 4.732815 22 O 4.625089 5.137843 5.681639 5.898218 5.888466 23 O 4.047151 5.335210 5.822685 5.289269 4.187812 6 7 8 9 10 6 C 0.000000 7 H 3.943242 0.000000 8 H 3.469165 2.504183 0.000000 9 H 2.200334 4.322140 2.486736 0.000000 10 H 2.850167 2.657146 4.027147 4.406838 0.000000 11 H 3.476096 2.456363 4.235827 4.952698 1.813098 12 H 2.188801 4.346521 4.990268 4.332063 2.474539 13 H 2.159526 3.725726 4.010551 3.627391 3.103336 14 H 1.130294 4.981037 4.260893 2.447853 3.872902 15 C 2.634678 4.358803 4.077912 3.357759 2.939567 16 C 1.603192 4.560692 4.312222 3.085062 2.800571 17 C 2.530367 5.982702 5.286307 3.431072 4.327654 18 O 3.522573 6.453970 5.524108 3.775440 5.028532 19 H 3.167514 3.716569 3.851049 3.830428 2.522616 20 H 2.155729 4.762314 5.040739 4.061844 2.478870 21 C 3.569825 5.597008 4.842267 3.719899 4.375241 22 O 4.718938 6.307919 5.421083 4.504081 5.344370 23 O 3.094216 6.884823 6.133735 4.026894 5.180005 11 12 13 14 15 11 H 0.000000 12 H 2.562478 0.000000 13 H 2.455353 1.806674 0.000000 14 H 4.324689 2.534887 2.463567 0.000000 15 C 4.555044 3.854594 4.504648 3.408687 0.000000 16 C 4.117160 2.707344 3.510162 2.175787 1.442435 17 C 5.569588 3.762439 4.525952 2.425569 2.330166 18 O 6.466446 4.982133 5.650418 3.578765 2.341817 19 H 4.205241 4.130121 4.698887 4.131732 1.081803 20 H 3.781370 2.146712 3.478667 2.663759 2.144189 21 C 5.968860 5.038308 5.649424 4.043296 1.436135 22 O 6.976626 6.238027 6.787220 5.190635 2.481100 23 O 6.202324 4.036434 4.797499 2.527176 3.537516 16 17 18 19 20 16 C 0.000000 17 C 1.534825 0.000000 18 O 2.393023 1.378732 0.000000 19 H 2.267611 3.392670 3.371376 0.000000 20 H 1.124071 2.202332 3.186202 2.690540 0.000000 21 C 2.353130 2.277039 1.439182 2.219643 3.168034 22 O 3.571403 3.383851 2.230559 2.929828 4.348551 23 O 2.516870 1.224273 2.236984 4.582339 2.898792 21 22 23 21 C 0.000000 22 O 1.224995 0.000000 23 O 3.428043 4.437992 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.133743 0.135155 -1.391384 2 6 0 -2.113729 1.110875 -1.117175 3 6 0 -2.818285 1.076842 0.052432 4 6 0 -2.663725 -0.023134 1.029800 5 6 0 -2.065909 -1.263181 0.391316 6 6 0 -0.835883 -0.903075 -0.437311 7 1 0 -3.528908 1.876029 0.319892 8 1 0 -2.270460 1.924776 -1.844562 9 1 0 -0.521096 0.218212 -2.304152 10 1 0 -1.983479 0.350194 1.850874 11 1 0 -3.650222 -0.273071 1.503266 12 1 0 -1.807825 -2.023077 1.172588 13 1 0 -2.825026 -1.731122 -0.291698 14 1 0 -0.456833 -1.828842 -0.963470 15 6 0 0.692347 0.880932 0.755734 16 6 0 0.351621 -0.507576 0.564506 17 6 0 1.647943 -1.105808 0.001166 18 8 0 2.588720 -0.116142 -0.189632 19 1 0 0.075724 1.652456 1.197123 20 1 0 0.056922 -1.018398 1.521455 21 6 0 2.017316 1.126233 0.258974 22 8 0 2.772976 2.082651 0.137098 23 8 0 1.943740 -2.255350 -0.298673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3938708 0.6137876 0.5019509 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.5084262662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 -0.020745 -0.001446 0.003466 Ang= -2.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.268260798246E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535238 -0.001445031 -0.000221115 2 6 -0.001706474 0.002084723 -0.000604362 3 6 0.000903608 -0.000237577 0.002263875 4 6 0.000190831 -0.000573277 -0.000765187 5 6 0.000556633 -0.001867961 -0.000407450 6 6 0.007926541 0.002328658 -0.001622437 7 1 -0.000040639 -0.000236431 -0.000994147 8 1 -0.000048066 0.000067179 -0.000026029 9 1 0.000237259 0.000031890 -0.000072625 10 1 0.000046435 0.000224688 0.000521188 11 1 0.000296776 -0.000186179 -0.000324356 12 1 -0.000453524 -0.000778814 -0.000053645 13 1 -0.000164843 0.000515359 0.000686480 14 1 -0.000759049 0.000122105 0.000972748 15 6 0.001106810 0.000593594 -0.000712766 16 6 -0.007035565 -0.000579917 0.001583164 17 6 -0.000227502 -0.000203262 -0.001346529 18 8 0.000048815 -0.000214344 0.000506706 19 1 0.000269147 0.000446611 0.001545297 20 1 0.000238888 0.001366495 -0.000275786 21 6 -0.000922026 -0.000546357 -0.000489826 22 8 0.000145769 -0.000011650 -0.000115518 23 8 -0.000074587 -0.000900500 -0.000047679 ------------------------------------------------------------------- Cartesian Forces: Max 0.007926541 RMS 0.001523588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005289827 RMS 0.000599296 Search for a saddle point. Step number 58 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 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00503 -0.00099 0.00447 0.00707 0.00992 Eigenvalues --- 0.01068 0.01323 0.01645 0.01888 0.01909 Eigenvalues --- 0.02533 0.02710 0.02926 0.03061 0.03186 Eigenvalues --- 0.03576 0.03667 0.03768 0.04067 0.04270 Eigenvalues --- 0.04463 0.04708 0.05275 0.05789 0.05905 Eigenvalues --- 0.06440 0.06603 0.06750 0.07352 0.08188 Eigenvalues --- 0.09313 0.09672 0.09887 0.10699 0.12034 Eigenvalues --- 0.12214 0.13840 0.14509 0.20160 0.22215 Eigenvalues --- 0.25130 0.26524 0.28188 0.30866 0.33943 Eigenvalues --- 0.35112 0.37734 0.38477 0.39559 0.39608 Eigenvalues --- 0.39670 0.40086 0.40147 0.40616 0.41209 Eigenvalues --- 0.43224 0.43963 0.45715 0.50822 0.57608 Eigenvalues --- 0.62040 0.92993 0.94218 Eigenvectors required to have negative eigenvalues: D28 D31 R8 D53 D59 1 -0.22911 -0.21837 0.21580 -0.20668 -0.20312 D27 D54 D60 D55 R16 1 -0.19468 -0.19258 -0.18902 -0.18762 -0.18581 RFO step: Lambda0=2.214950746D-03 Lambda=-1.41203052D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08392855 RMS(Int)= 0.00390473 Iteration 2 RMS(Cart)= 0.00458743 RMS(Int)= 0.00101541 Iteration 3 RMS(Cart)= 0.00001220 RMS(Int)= 0.00101536 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66417 -0.00163 0.00000 0.01071 0.01100 2.67517 R2 2.72337 -0.00015 0.00000 0.00118 0.00093 2.72429 R3 2.08331 0.00001 0.00000 0.00027 0.00027 2.08358 R4 2.58108 0.00096 0.00000 -0.01087 -0.01025 2.57083 R5 2.08392 -0.00003 0.00000 0.00137 0.00137 2.08530 R6 2.79595 -0.00124 0.00000 0.00156 0.00133 2.79728 R7 2.08318 0.00000 0.00000 -0.00187 -0.00187 2.08130 R8 6.77607 0.00102 0.00000 0.13393 0.13369 6.90976 R9 2.86763 -0.00038 0.00000 -0.00684 -0.00782 2.85981 R10 2.13487 0.00008 0.00000 0.00004 0.00004 2.13491 R11 2.12106 0.00000 0.00000 -0.00568 -0.00568 2.11538 R12 2.88408 0.00020 0.00000 -0.00308 -0.00249 2.88160 R13 2.11652 -0.00024 0.00000 -0.00173 -0.00173 2.11480 R14 2.12267 -0.00007 0.00000 -0.00026 -0.00026 2.12241 R15 2.13595 -0.00004 0.00000 -0.00445 -0.00445 2.13150 R16 3.02959 0.00529 0.00000 -0.00920 -0.00909 3.02051 R17 2.72581 -0.00008 0.00000 0.00594 0.00641 2.73221 R18 2.04431 0.00020 0.00000 -0.00201 -0.00201 2.04230 R19 2.71390 0.00079 0.00000 0.00681 0.00704 2.72094 R20 2.90040 0.00022 0.00000 -0.00216 -0.00244 2.89796 R21 2.12419 -0.00004 0.00000 -0.00743 -0.00743 2.11675 R22 2.60543 -0.00039 0.00000 -0.01441 -0.01451 2.59091 R23 2.31354 -0.00089 0.00000 0.00244 0.00244 2.31598 R24 2.71966 -0.00059 0.00000 -0.00193 -0.00173 2.71793 R25 2.31490 -0.00002 0.00000 -0.00051 -0.00051 2.31439 A1 2.11005 -0.00009 0.00000 -0.00033 -0.00276 2.10730 A2 2.08884 -0.00008 0.00000 -0.00702 -0.00608 2.08276 A3 2.08007 0.00019 0.00000 0.01006 0.01110 2.09116 A4 2.10351 0.00031 0.00000 0.01491 0.01351 2.11702 A5 2.07293 -0.00023 0.00000 -0.01005 -0.00934 2.06359 A6 2.10588 -0.00007 0.00000 -0.00453 -0.00386 2.10201 A7 2.12976 0.00001 0.00000 -0.02684 -0.03010 2.09966 A8 2.12025 0.00004 0.00000 -0.02434 -0.02317 2.09709 A9 1.22843 -0.00015 0.00000 -0.01787 -0.01781 1.21063 A10 2.03314 -0.00005 0.00000 0.05116 0.05325 2.08639 A11 1.29485 0.00043 0.00000 -0.06319 -0.06511 1.22973 A12 2.24356 -0.00037 0.00000 0.07898 0.07982 2.32338 A13 1.95060 -0.00012 0.00000 -0.03759 -0.04177 1.90883 A14 1.87269 0.00008 0.00000 0.00173 0.00216 1.87484 A15 1.93092 0.00001 0.00000 0.01530 0.01668 1.94760 A16 1.91626 0.00004 0.00000 -0.01716 -0.01776 1.89849 A17 1.91959 0.00005 0.00000 0.03351 0.03618 1.95577 A18 1.87153 -0.00005 0.00000 0.00465 0.00413 1.87566 A19 1.93171 0.00030 0.00000 -0.01499 -0.01988 1.91184 A20 1.93019 -0.00039 0.00000 0.00034 0.00224 1.93243 A21 1.90713 0.00008 0.00000 0.01342 0.01442 1.92155 A22 1.93168 0.00011 0.00000 0.00376 0.00507 1.93675 A23 1.88896 -0.00014 0.00000 0.00666 0.00833 1.89729 A24 1.87260 0.00003 0.00000 -0.00856 -0.00936 1.86323 A25 1.94212 0.00005 0.00000 -0.02832 -0.02915 1.91297 A26 1.92964 0.00032 0.00000 0.03601 0.03676 1.96641 A27 1.97041 -0.00049 0.00000 -0.00002 -0.00040 1.97001 A28 1.90685 0.00047 0.00000 0.00757 0.00808 1.91493 A29 1.89221 0.00010 0.00000 0.01072 0.01074 1.90295 A30 1.81784 -0.00045 0.00000 -0.02524 -0.02502 1.79282 A31 1.36466 0.00062 0.00000 -0.02095 -0.02303 1.34163 A32 1.02746 -0.00037 0.00000 0.06005 0.06264 1.09010 A33 2.54293 -0.00036 0.00000 -0.04722 -0.04836 2.49457 A34 2.22178 -0.00012 0.00000 -0.00534 -0.00748 2.21430 A35 1.91399 -0.00025 0.00000 -0.00734 -0.00839 1.90560 A36 2.14741 0.00036 0.00000 0.01277 0.01551 2.16292 A37 2.08896 -0.00079 0.00000 -0.02315 -0.02376 2.06520 A38 1.87559 0.00065 0.00000 -0.02257 -0.02233 1.85326 A39 1.79844 -0.00030 0.00000 0.00093 0.00097 1.79941 A40 1.79707 -0.00009 0.00000 -0.00397 -0.00493 1.79214 A41 1.96765 0.00050 0.00000 0.03015 0.03020 1.99785 A42 1.93561 0.00011 0.00000 0.01938 0.01947 1.95507 A43 1.92552 0.00021 0.00000 0.00480 0.00349 1.92900 A44 2.29153 0.00009 0.00000 -0.01577 -0.01555 2.27598 A45 2.06603 -0.00031 0.00000 0.01159 0.01179 2.07782 A46 1.88136 0.00004 0.00000 -0.00093 -0.00176 1.87960 A47 1.90358 0.00011 0.00000 0.00102 0.00078 1.90436 A48 2.39925 -0.00010 0.00000 0.00299 0.00309 2.40235 A49 1.98019 -0.00001 0.00000 -0.00388 -0.00378 1.97641 D1 -0.01997 0.00001 0.00000 0.09091 0.09115 0.07118 D2 3.07731 0.00027 0.00000 0.09937 0.09963 -3.10625 D3 -3.06214 -0.00022 0.00000 0.05855 0.05920 -3.00294 D4 0.03515 0.00004 0.00000 0.06701 0.06768 0.10282 D5 0.53262 -0.00050 0.00000 -0.07155 -0.07123 0.46139 D6 2.65497 0.00036 0.00000 -0.05642 -0.05606 2.59891 D7 -1.59967 -0.00031 0.00000 -0.06446 -0.06356 -1.66323 D8 -2.70791 -0.00028 0.00000 -0.04031 -0.04010 -2.74800 D9 -0.58556 0.00058 0.00000 -0.02518 -0.02492 -0.61048 D10 1.44299 -0.00009 0.00000 -0.03322 -0.03243 1.41056 D11 -0.07985 0.00022 0.00000 0.02253 0.02289 -0.05695 D12 3.05375 0.00018 0.00000 0.01966 0.02041 3.07416 D13 0.89160 0.00069 0.00000 -0.06450 -0.06455 0.82705 D14 3.10690 -0.00004 0.00000 0.01404 0.01436 3.12125 D15 -0.04270 -0.00008 0.00000 0.01117 0.01187 -0.03082 D16 -2.20484 0.00043 0.00000 -0.07299 -0.07309 -2.27793 D17 -0.34959 -0.00007 0.00000 -0.14189 -0.14011 -0.48970 D18 1.75197 -0.00004 0.00000 -0.18427 -0.18399 1.56798 D19 -2.49501 -0.00005 0.00000 -0.16948 -0.16859 -2.66360 D20 2.79962 -0.00003 0.00000 -0.13884 -0.13731 2.66231 D21 -1.38200 0.00000 0.00000 -0.18122 -0.18119 -1.56319 D22 0.65420 -0.00002 0.00000 -0.16643 -0.16579 0.48841 D23 -1.29096 -0.00027 0.00000 -0.07607 -0.07429 -1.36526 D24 0.81060 -0.00024 0.00000 -0.11844 -0.11817 0.69243 D25 2.84680 -0.00025 0.00000 -0.10365 -0.10277 2.74403 D26 -1.53130 0.00020 0.00000 -0.04606 -0.04695 -1.57826 D27 2.16601 0.00082 0.00000 0.01473 0.01281 2.17881 D28 0.34786 0.00058 0.00000 -0.10173 -0.10163 0.24622 D29 0.79553 0.00000 0.00000 -0.01978 -0.01949 0.77604 D30 -1.79035 0.00061 0.00000 0.04101 0.04027 -1.75007 D31 2.67469 0.00037 0.00000 -0.07545 -0.07417 2.60052 D32 2.74224 0.00025 0.00000 -0.00063 -0.00085 2.74139 D33 0.15636 0.00086 0.00000 0.06015 0.05891 0.21528 D34 -1.66179 0.00062 0.00000 -0.05631 -0.05553 -1.71731 D35 0.83870 -0.00034 0.00000 0.16714 0.16717 1.00587 D36 2.98587 -0.00026 0.00000 0.16177 0.16148 -3.13583 D37 -1.23980 -0.00040 0.00000 0.15968 0.16022 -1.07959 D38 -1.23721 -0.00039 0.00000 0.19998 0.20026 -1.03695 D39 0.90996 -0.00031 0.00000 0.19461 0.19458 1.10454 D40 2.96747 -0.00045 0.00000 0.19252 0.19331 -3.12240 D41 2.99055 -0.00038 0.00000 0.18456 0.18444 -3.10819 D42 -1.14546 -0.00030 0.00000 0.17919 0.17875 -0.96671 D43 0.91205 -0.00044 0.00000 0.17711 0.17749 1.08954 D44 -0.93212 0.00049 0.00000 -0.06311 -0.06205 -0.99417 D45 -3.06769 -0.00027 0.00000 -0.09494 -0.09435 3.12114 D46 1.24481 -0.00003 0.00000 -0.07470 -0.07462 1.17019 D47 -3.07843 0.00071 0.00000 -0.05573 -0.05466 -3.13309 D48 1.06919 -0.00005 0.00000 -0.08757 -0.08696 0.98223 D49 -0.90149 0.00019 0.00000 -0.06733 -0.06723 -0.96872 D50 1.15733 0.00069 0.00000 -0.05146 -0.05120 1.10613 D51 -0.97824 -0.00007 0.00000 -0.08330 -0.08349 -1.06174 D52 -2.94893 0.00017 0.00000 -0.06306 -0.06376 -3.01269 D53 0.35783 0.00087 0.00000 -0.08693 -0.08716 0.27067 D54 -1.67983 0.00099 0.00000 -0.04890 -0.04950 -1.72932 D55 2.55817 0.00073 0.00000 -0.06171 -0.06249 2.49568 D56 -1.80224 0.00107 0.00000 -0.05843 -0.05736 -1.85960 D57 2.44329 0.00118 0.00000 -0.02040 -0.01970 2.42359 D58 0.39810 0.00092 0.00000 -0.03321 -0.03269 0.36541 D59 2.45186 0.00071 0.00000 -0.05934 -0.05883 2.39303 D60 0.41420 0.00082 0.00000 -0.02131 -0.02117 0.39304 D61 -1.63098 0.00056 0.00000 -0.03413 -0.03416 -1.66514 D62 0.53179 -0.00075 0.00000 0.05397 0.05243 0.58422 D63 2.60978 -0.00045 0.00000 0.00834 0.00736 2.61714 D64 -1.58657 -0.00012 0.00000 0.04422 0.04355 -1.54302 D65 1.13547 -0.00028 0.00000 0.14367 0.14311 1.27858 D66 -3.06972 0.00002 0.00000 0.09804 0.09804 -2.97168 D67 -0.98289 0.00035 0.00000 0.13391 0.13423 -0.84866 D68 -2.00305 -0.00053 0.00000 0.11251 0.11164 -1.89141 D69 0.07495 -0.00022 0.00000 0.06688 0.06657 0.14152 D70 2.16178 0.00010 0.00000 0.10275 0.10276 2.26454 D71 -1.76901 -0.00049 0.00000 0.05127 0.05128 -1.71773 D72 1.39410 -0.00039 0.00000 0.04295 0.04327 1.43737 D73 -0.05965 0.00007 0.00000 -0.02567 -0.02576 -0.08540 D74 3.10347 0.00018 0.00000 -0.03399 -0.03377 3.06970 D75 3.08486 -0.00016 0.00000 -0.05520 -0.05605 3.02881 D76 -0.03521 -0.00005 0.00000 -0.06352 -0.06407 -0.09927 D77 2.15290 -0.00037 0.00000 -0.13166 -0.13187 2.02103 D78 -0.97234 -0.00034 0.00000 -0.17918 -0.17901 -1.15135 D79 -0.06794 0.00027 0.00000 -0.09029 -0.09046 -0.15840 D80 3.09000 0.00030 0.00000 -0.13781 -0.13760 2.95241 D81 -2.17681 -0.00032 0.00000 -0.13316 -0.13348 -2.31029 D82 0.98113 -0.00029 0.00000 -0.18068 -0.18062 0.80051 D83 0.03423 -0.00024 0.00000 0.07727 0.07730 0.11153 D84 -3.12132 -0.00026 0.00000 0.11757 0.11808 -3.00324 D85 0.01404 0.00011 0.00000 -0.03354 -0.03328 -0.01925 D86 3.13977 0.00003 0.00000 -0.02733 -0.02733 3.11244 Item Value Threshold Converged? Maximum Force 0.005290 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.414183 0.001800 NO RMS Displacement 0.084464 0.001200 NO Predicted change in Energy= 3.130425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489237 0.119173 -1.130068 2 6 0 2.376012 -0.956605 -0.884377 3 6 0 2.728804 -1.306509 0.382057 4 6 0 2.244686 -0.517555 1.537197 5 6 0 2.003342 0.911900 1.102879 6 6 0 1.000437 0.933585 -0.045579 7 1 0 3.369261 -2.185667 0.555056 8 1 0 2.751146 -1.531655 -1.748255 9 1 0 1.121451 0.292731 -2.154911 10 1 0 1.262541 -0.968200 1.866791 11 1 0 2.950678 -0.580153 2.403646 12 1 0 1.641706 1.531076 1.962082 13 1 0 2.963836 1.375758 0.751147 14 1 0 0.802012 1.999238 -0.357452 15 6 0 -0.891832 -0.862867 0.128933 16 6 0 -0.424477 0.454712 0.497679 17 6 0 -1.462437 1.375216 -0.155804 18 8 0 -2.288616 0.657876 -0.982023 19 1 0 -0.529404 -1.808558 0.506170 20 1 0 -0.346255 0.627094 1.601706 21 6 0 -1.970277 -0.734912 -0.816466 22 8 0 -2.676391 -1.475354 -1.489591 23 8 0 -1.654197 2.578149 -0.020928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415638 0.000000 3 C 2.419839 1.360423 0.000000 4 C 2.844368 2.464555 1.480259 0.000000 5 C 2.424618 2.753068 2.442789 1.513348 0.000000 6 C 1.441635 2.483669 2.861494 2.481762 1.524875 7 H 3.418541 2.137546 1.101378 2.238721 3.429398 8 H 2.167902 1.103491 2.142293 3.475499 3.828725 9 H 1.102584 2.179225 3.402552 3.943334 3.431370 10 H 3.196082 2.967976 2.113958 1.129745 2.160353 11 H 3.887416 3.359025 2.159547 1.119409 2.194462 12 H 3.402663 3.850986 3.424931 2.177384 1.119102 13 H 2.700448 2.908676 2.717725 2.172484 1.123133 14 H 2.145661 3.390005 3.897097 3.464859 2.181298 15 C 2.866876 3.422630 3.656487 3.455459 3.532762 16 C 2.534650 3.427045 3.613648 3.024952 2.543540 17 C 3.352494 4.549934 5.004742 4.493506 3.716257 18 O 3.818938 4.937088 5.558239 5.317794 4.778310 19 H 3.235480 3.331799 3.298996 3.228820 3.764539 20 H 3.330106 4.012412 3.831756 2.833259 2.418791 21 C 3.577156 4.352470 4.883088 4.832483 4.710151 22 O 4.474844 5.114896 5.722561 5.856263 5.858309 23 O 4.142214 5.429790 5.870577 5.216553 4.173358 6 7 8 9 10 6 C 0.000000 7 H 3.962553 0.000000 8 H 3.470086 2.472860 0.000000 9 H 2.207855 4.305697 2.479851 0.000000 10 H 2.709732 2.764263 3.949935 4.217101 0.000000 11 H 3.477577 2.483984 4.264205 4.988831 1.813450 12 H 2.190645 4.333400 4.937386 4.330566 2.529669 13 H 2.164538 3.589788 3.839961 3.607285 3.103741 14 H 1.127942 4.993683 4.266223 2.499013 3.736981 15 C 2.615029 4.481998 4.152397 3.256480 2.769940 16 C 1.598383 4.622483 4.367431 3.074470 2.597148 17 C 2.504583 6.044048 5.360977 3.441610 4.124075 18 O 3.430861 6.516128 5.548005 3.624576 4.834312 19 H 3.188132 3.917166 3.990127 3.771219 2.401782 20 H 2.149666 4.776208 5.047408 4.046991 2.281109 21 C 3.493321 5.700565 4.877998 3.522254 4.207779 22 O 4.626794 6.421451 5.433989 4.241743 5.199777 23 O 3.122864 6.947003 6.267472 4.181058 4.964619 11 12 13 14 15 11 H 0.000000 12 H 2.523028 0.000000 13 H 2.560569 1.799588 0.000000 14 H 4.346686 2.510876 2.508227 0.000000 15 C 4.474275 3.938301 4.501641 3.361149 0.000000 16 C 4.011898 2.751754 3.520403 2.149671 1.445824 17 C 5.463500 3.761043 4.518236 2.357497 2.327161 18 O 6.359691 4.987751 5.577408 3.426561 2.344757 19 H 4.149743 4.241056 4.733139 4.125266 1.080737 20 H 3.601433 2.213379 3.498665 2.653223 2.164878 21 C 5.882931 5.089348 5.590869 3.920696 1.439860 22 O 6.900912 6.292744 6.705364 5.045178 2.485842 23 O 6.087553 3.986436 4.834054 2.545850 3.527641 16 17 18 19 20 16 C 0.000000 17 C 1.533534 0.000000 18 O 2.388683 1.371052 0.000000 19 H 2.265716 3.383072 3.375328 0.000000 20 H 1.120138 2.212327 3.232548 2.676965 0.000000 21 C 2.351952 2.268703 1.438265 2.231188 3.215597 22 O 3.570085 3.373191 2.226806 2.950193 4.405217 23 O 2.508017 1.225566 2.239116 4.559187 2.854868 21 22 23 21 C 0.000000 22 O 1.224724 0.000000 23 O 3.421865 4.430885 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093107 0.299326 -1.337686 2 6 0 -2.165779 1.164212 -1.013064 3 6 0 -2.887464 0.997549 0.128051 4 6 0 -2.609708 -0.145022 1.027246 5 6 0 -2.048948 -1.295014 0.218983 6 6 0 -0.788483 -0.840105 -0.508703 7 1 0 -3.676512 1.718491 0.393905 8 1 0 -2.383697 2.004249 -1.694637 9 1 0 -0.447291 0.539293 -2.198517 10 1 0 -1.828634 0.191797 1.770750 11 1 0 -3.519410 -0.443186 1.607433 12 1 0 -1.835975 -2.174748 0.877086 13 1 0 -2.801576 -1.634809 -0.542279 14 1 0 -0.355932 -1.701073 -1.095122 15 6 0 0.696515 0.841040 0.835510 16 6 0 0.354159 -0.537827 0.567320 17 6 0 1.654399 -1.099301 -0.020769 18 8 0 2.549801 -0.088788 -0.259314 19 1 0 0.108712 1.559196 1.389344 20 1 0 0.015955 -1.115071 1.465717 21 6 0 1.991779 1.124696 0.274236 22 8 0 2.729075 2.093882 0.143775 23 8 0 1.984147 -2.255277 -0.259514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4078341 0.6198012 0.5041174 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.6297205291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999656 -0.025467 -0.000933 -0.006143 Ang= -3.00 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) = -0.231425303958E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004050195 0.000231984 -0.001363858 2 6 -0.005326443 0.004371814 -0.010596371 3 6 0.001633851 -0.002610682 0.003597205 4 6 0.002674307 -0.005313552 -0.000139539 5 6 -0.000347338 0.005438017 0.006243166 6 6 0.012711334 0.000486625 -0.004548171 7 1 -0.000419612 0.000219530 0.002975797 8 1 -0.000810287 -0.000156774 -0.000225853 9 1 -0.000280149 0.000209359 0.000414948 10 1 0.000609701 -0.001688969 0.002337335 11 1 0.001077442 0.001475526 -0.000637392 12 1 -0.001632679 -0.000486923 0.000545237 13 1 0.000071027 0.000042652 0.000467113 14 1 0.002707170 0.000847478 -0.002036304 15 6 -0.003053588 0.005685586 0.000062198 16 6 -0.010000828 -0.007476159 -0.000387552 17 6 -0.000062673 0.007310671 0.006840804 18 8 -0.004731769 -0.001344342 -0.002880988 19 1 0.000136343 -0.000427132 -0.000113831 20 1 -0.001757284 0.000790465 0.000722399 21 6 0.001897975 -0.004953494 0.001963367 22 8 0.000210987 -0.000537560 -0.000125934 23 8 0.000642318 -0.002114118 -0.003113776 ------------------------------------------------------------------- Cartesian Forces: Max 0.012711334 RMS 0.003625732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014006250 RMS 0.001879321 Search for a saddle point. Step number 59 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 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00360 0.00137 0.00474 0.00720 0.01066 Eigenvalues --- 0.01123 0.01359 0.01650 0.01894 0.01924 Eigenvalues --- 0.02544 0.02697 0.02923 0.03058 0.03200 Eigenvalues --- 0.03574 0.03653 0.03797 0.04059 0.04211 Eigenvalues --- 0.04473 0.04721 0.05203 0.05774 0.05885 Eigenvalues --- 0.06453 0.06603 0.06755 0.07325 0.08121 Eigenvalues --- 0.09341 0.09669 0.09883 0.10616 0.11761 Eigenvalues --- 0.11857 0.13665 0.14337 0.19943 0.22126 Eigenvalues --- 0.24956 0.26457 0.27936 0.30796 0.33583 Eigenvalues --- 0.34974 0.37682 0.38431 0.39529 0.39604 Eigenvalues --- 0.39668 0.40072 0.40117 0.40606 0.41078 Eigenvalues --- 0.43151 0.43885 0.45580 0.50896 0.57477 Eigenvalues --- 0.61695 0.92981 0.94213 Eigenvectors required to have negative eigenvalues: D27 D30 R8 D28 D31 1 -0.25317 -0.25035 0.22944 -0.22292 -0.22009 D60 D33 D59 D61 D54 1 -0.21630 -0.20837 -0.20421 -0.20169 -0.19813 RFO step: Lambda0=2.315347062D-03 Lambda=-6.28413804D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.07474560 RMS(Int)= 0.00354013 Iteration 2 RMS(Cart)= 0.00411610 RMS(Int)= 0.00082698 Iteration 3 RMS(Cart)= 0.00000760 RMS(Int)= 0.00082695 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67517 -0.00413 0.00000 -0.00154 -0.00179 2.67338 R2 2.72429 0.00053 0.00000 -0.01302 -0.01365 2.71065 R3 2.08358 -0.00026 0.00000 0.00096 0.00096 2.08455 R4 2.57083 0.00990 0.00000 0.01229 0.01265 2.58348 R5 2.08530 -0.00002 0.00000 -0.00132 -0.00132 2.08398 R6 2.79728 -0.00011 0.00000 -0.00168 -0.00131 2.79598 R7 2.08130 0.00005 0.00000 -0.00020 -0.00020 2.08110 R8 6.90976 0.00368 0.00000 0.23441 0.23318 7.14294 R9 2.85981 0.00305 0.00000 0.00858 0.01008 2.86989 R10 2.13491 0.00083 0.00000 0.00018 0.00018 2.13509 R11 2.11538 0.00010 0.00000 0.00227 0.00227 2.11765 R12 2.88160 0.00384 0.00000 0.00879 0.00984 2.89144 R13 2.11480 0.00068 0.00000 -0.00027 -0.00027 2.11453 R14 2.12241 -0.00007 0.00000 0.00030 0.00030 2.12272 R15 2.13150 0.00089 0.00000 0.00128 0.00128 2.13278 R16 3.02051 0.01401 0.00000 0.06040 0.06080 3.08131 R17 2.73221 -0.00034 0.00000 -0.01717 -0.01826 2.71395 R18 2.04230 0.00038 0.00000 0.00229 0.00229 2.04459 R19 2.72094 -0.00194 0.00000 -0.00236 -0.00320 2.71774 R20 2.89796 0.00301 0.00000 0.00291 0.00303 2.90099 R21 2.11675 0.00071 0.00000 0.00095 0.00095 2.11771 R22 2.59091 0.00483 0.00000 0.01919 0.02052 2.61143 R23 2.31598 -0.00252 0.00000 -0.00519 -0.00519 2.31079 R24 2.71793 0.00137 0.00000 -0.00443 -0.00367 2.71425 R25 2.31439 0.00027 0.00000 0.00060 0.00060 2.31499 A1 2.10730 0.00043 0.00000 0.01506 0.01463 2.12193 A2 2.08276 0.00024 0.00000 -0.00366 -0.00358 2.07918 A3 2.09116 -0.00071 0.00000 -0.01290 -0.01284 2.07833 A4 2.11702 -0.00176 0.00000 -0.00969 -0.00903 2.10799 A5 2.06359 0.00043 0.00000 0.00439 0.00404 2.06764 A6 2.10201 0.00135 0.00000 0.00528 0.00497 2.10698 A7 2.09966 0.00175 0.00000 0.01233 0.01120 2.11086 A8 2.09709 0.00080 0.00000 0.03533 0.03464 2.13173 A9 1.21063 0.00098 0.00000 -0.03850 -0.03785 1.17277 A10 2.08639 -0.00254 0.00000 -0.04775 -0.04598 2.04041 A11 1.22973 0.00124 0.00000 0.04267 0.04040 1.27013 A12 2.32338 -0.00116 0.00000 -0.00337 -0.00160 2.32178 A13 1.90883 -0.00037 0.00000 0.03258 0.03078 1.93961 A14 1.87484 -0.00142 0.00000 -0.01210 -0.01202 1.86283 A15 1.94760 0.00171 0.00000 -0.00362 -0.00277 1.94483 A16 1.89849 0.00179 0.00000 0.01017 0.01023 1.90873 A17 1.95577 -0.00136 0.00000 -0.02682 -0.02584 1.92994 A18 1.87566 -0.00034 0.00000 -0.00010 -0.00039 1.87527 A19 1.91184 -0.00105 0.00000 0.01706 0.01539 1.92722 A20 1.93243 0.00061 0.00000 -0.00321 -0.00276 1.92967 A21 1.92155 -0.00026 0.00000 -0.01332 -0.01288 1.90866 A22 1.93675 0.00135 0.00000 0.00528 0.00584 1.94259 A23 1.89729 -0.00085 0.00000 -0.01614 -0.01569 1.88159 A24 1.86323 0.00020 0.00000 0.00942 0.00917 1.87240 A25 1.91297 0.00291 0.00000 0.02443 0.02355 1.93652 A26 1.96641 -0.00195 0.00000 -0.02147 -0.02149 1.94492 A27 1.97001 -0.00084 0.00000 -0.00410 -0.00382 1.96618 A28 1.91493 -0.00060 0.00000 0.00048 0.00139 1.91632 A29 1.90295 -0.00167 0.00000 -0.00574 -0.00589 1.89706 A30 1.79282 0.00198 0.00000 0.00494 0.00485 1.79767 A31 1.34163 0.00031 0.00000 -0.04626 -0.04571 1.29592 A32 1.09010 -0.00003 0.00000 -0.03079 -0.02812 1.06198 A33 2.49457 -0.00014 0.00000 0.09422 0.09268 2.58725 A34 2.21430 0.00014 0.00000 -0.00341 -0.00730 2.20700 A35 1.90560 0.00077 0.00000 0.01078 0.01321 1.91881 A36 2.16292 -0.00091 0.00000 -0.00661 -0.00555 2.15738 A37 2.06520 -0.00003 0.00000 0.00925 0.00891 2.07411 A38 1.85326 0.00081 0.00000 0.02063 0.02196 1.87521 A39 1.79941 -0.00022 0.00000 -0.02072 -0.02126 1.77815 A40 1.79214 0.00047 0.00000 0.00252 0.00134 1.79348 A41 1.99785 -0.00028 0.00000 0.00024 0.00034 1.99819 A42 1.95507 -0.00072 0.00000 -0.01046 -0.00989 1.94519 A43 1.92900 -0.00160 0.00000 -0.00484 -0.00532 1.92368 A44 2.27598 0.00270 0.00000 0.02270 0.02281 2.29878 A45 2.07782 -0.00108 0.00000 -0.01721 -0.01711 2.06071 A46 1.87960 -0.00104 0.00000 0.00046 0.00079 1.88039 A47 1.90436 0.00137 0.00000 -0.00282 -0.00469 1.89968 A48 2.40235 -0.00124 0.00000 -0.00462 -0.00368 2.39866 A49 1.97641 -0.00013 0.00000 0.00746 0.00839 1.98480 D1 0.07118 -0.00100 0.00000 -0.03057 -0.03086 0.04032 D2 -3.10625 -0.00010 0.00000 -0.03100 -0.03154 -3.13778 D3 -3.00294 -0.00043 0.00000 -0.00445 -0.00444 -3.00738 D4 0.10282 0.00046 0.00000 -0.00488 -0.00512 0.09770 D5 0.46139 0.00025 0.00000 -0.00180 -0.00196 0.45943 D6 2.59891 0.00023 0.00000 0.00168 0.00172 2.60064 D7 -1.66323 0.00088 0.00000 -0.00915 -0.00877 -1.67200 D8 -2.74800 -0.00028 0.00000 -0.02768 -0.02801 -2.77602 D9 -0.61048 -0.00030 0.00000 -0.02421 -0.02433 -0.63481 D10 1.41056 0.00035 0.00000 -0.03504 -0.03482 1.37574 D11 -0.05695 0.00094 0.00000 0.00026 0.00059 -0.05637 D12 3.07416 0.00124 0.00000 -0.00981 -0.01009 3.06406 D13 0.82705 0.00216 0.00000 0.01172 0.01013 0.83718 D14 3.12125 0.00005 0.00000 0.00072 0.00131 3.12257 D15 -0.03082 0.00035 0.00000 -0.00934 -0.00937 -0.04019 D16 -2.27793 0.00127 0.00000 0.01219 0.01085 -2.26708 D17 -0.48970 0.00010 0.00000 0.05641 0.05704 -0.43266 D18 1.56798 0.00123 0.00000 0.07932 0.07920 1.64718 D19 -2.66360 0.00091 0.00000 0.06980 0.06998 -2.59362 D20 2.66231 -0.00022 0.00000 0.06592 0.06672 2.72903 D21 -1.56319 0.00091 0.00000 0.08883 0.08888 -1.47431 D22 0.48841 0.00059 0.00000 0.07931 0.07966 0.56807 D23 -1.36526 -0.00101 0.00000 0.08068 0.08133 -1.28393 D24 0.69243 0.00012 0.00000 0.10359 0.10349 0.79591 D25 2.74403 -0.00020 0.00000 0.09406 0.09427 2.83829 D26 -1.57826 0.00065 0.00000 -0.06821 -0.06784 -1.64609 D27 2.17881 0.00077 0.00000 -0.15492 -0.15602 2.02279 D28 0.24622 0.00232 0.00000 -0.10112 -0.10214 0.14408 D29 0.77604 0.00111 0.00000 -0.05521 -0.05563 0.72041 D30 -1.75007 0.00123 0.00000 -0.14192 -0.14381 -1.89389 D31 2.60052 0.00278 0.00000 -0.08812 -0.08993 2.51059 D32 2.74139 -0.00131 0.00000 -0.08366 -0.08330 2.65810 D33 0.21528 -0.00118 0.00000 -0.17038 -0.17148 0.04380 D34 -1.71731 0.00037 0.00000 -0.11658 -0.11760 -1.83491 D35 1.00587 -0.00311 0.00000 -0.09680 -0.09706 0.90881 D36 -3.13583 -0.00172 0.00000 -0.08073 -0.08096 3.06640 D37 -1.07959 -0.00126 0.00000 -0.07936 -0.07929 -1.15888 D38 -1.03695 -0.00222 0.00000 -0.10635 -0.10639 -1.14334 D39 1.10454 -0.00082 0.00000 -0.09028 -0.09029 1.01425 D40 -3.12240 -0.00037 0.00000 -0.08890 -0.08863 3.07216 D41 -3.10819 -0.00213 0.00000 -0.09648 -0.09676 3.07823 D42 -0.96671 -0.00073 0.00000 -0.08041 -0.08066 -1.04737 D43 1.08954 -0.00028 0.00000 -0.07904 -0.07900 1.01054 D44 -0.99417 0.00115 0.00000 0.07044 0.07072 -0.92345 D45 3.12114 0.00205 0.00000 0.08063 0.08091 -3.08113 D46 1.17019 0.00091 0.00000 0.07756 0.07756 1.24776 D47 -3.13309 0.00020 0.00000 0.05935 0.05954 -3.07355 D48 0.98223 0.00110 0.00000 0.06954 0.06973 1.05195 D49 -0.96872 -0.00005 0.00000 0.06647 0.06638 -0.90234 D50 1.10613 -0.00031 0.00000 0.05460 0.05457 1.16070 D51 -1.06174 0.00059 0.00000 0.06479 0.06475 -0.99698 D52 -3.01269 -0.00056 0.00000 0.06171 0.06141 -2.95128 D53 0.27067 0.00239 0.00000 -0.07359 -0.07324 0.19743 D54 -1.72932 0.00122 0.00000 -0.09700 -0.09658 -1.82591 D55 2.49568 0.00180 0.00000 -0.08451 -0.08474 2.41094 D56 -1.85960 0.00044 0.00000 -0.09792 -0.09651 -1.95611 D57 2.42359 -0.00073 0.00000 -0.12133 -0.11986 2.30373 D58 0.36541 -0.00015 0.00000 -0.10884 -0.10801 0.25740 D59 2.39303 0.00085 0.00000 -0.09849 -0.09800 2.29503 D60 0.39304 -0.00032 0.00000 -0.12190 -0.12134 0.27169 D61 -1.66514 0.00026 0.00000 -0.10941 -0.10950 -1.77464 D62 0.58422 -0.00116 0.00000 0.03189 0.03020 0.61441 D63 2.61714 0.00017 0.00000 0.06428 0.06361 2.68075 D64 -1.54302 -0.00055 0.00000 0.05328 0.05258 -1.49044 D65 1.27858 -0.00095 0.00000 -0.08572 -0.08618 1.19240 D66 -2.97168 0.00038 0.00000 -0.05333 -0.05277 -3.02444 D67 -0.84866 -0.00034 0.00000 -0.06434 -0.06380 -0.91245 D68 -1.89141 -0.00115 0.00000 -0.05644 -0.05756 -1.94897 D69 0.14152 0.00018 0.00000 -0.02406 -0.02414 0.11738 D70 2.26454 -0.00054 0.00000 -0.03506 -0.03517 2.22937 D71 -1.71773 -0.00158 0.00000 0.03000 0.02985 -1.68788 D72 1.43737 -0.00116 0.00000 0.02783 0.02789 1.46526 D73 -0.08540 -0.00007 0.00000 0.00577 0.00579 -0.07962 D74 3.06970 0.00036 0.00000 0.00360 0.00383 3.07353 D75 3.02881 -0.00024 0.00000 0.03405 0.03339 3.06220 D76 -0.09927 0.00018 0.00000 0.03188 0.03143 -0.06784 D77 2.02103 0.00056 0.00000 0.05943 0.05952 2.08055 D78 -1.15135 0.00140 0.00000 0.08518 0.08536 -1.06599 D79 -0.15840 -0.00003 0.00000 0.03771 0.03769 -0.12070 D80 2.95241 0.00081 0.00000 0.06347 0.06353 3.01594 D81 -2.31029 0.00040 0.00000 0.04143 0.04170 -2.26860 D82 0.80051 0.00124 0.00000 0.06718 0.06754 0.86805 D83 0.11153 -0.00002 0.00000 -0.03499 -0.03486 0.07667 D84 -3.00324 -0.00083 0.00000 -0.05820 -0.05749 -3.06073 D85 -0.01925 -0.00008 0.00000 0.01800 0.01793 -0.00131 D86 3.11244 -0.00040 0.00000 0.01952 0.01930 3.13174 Item Value Threshold Converged? Maximum Force 0.014006 0.000450 NO RMS Force 0.001879 0.000300 NO Maximum Displacement 0.369883 0.001800 NO RMS Displacement 0.076480 0.001200 NO Predicted change in Energy=-2.217989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525686 0.073557 -1.125781 2 6 0 2.416530 -0.994365 -0.866389 3 6 0 2.785769 -1.302246 0.413409 4 6 0 2.321802 -0.485380 1.556469 5 6 0 1.981760 0.928018 1.117073 6 6 0 1.016724 0.900470 -0.069983 7 1 0 3.419931 -2.171743 0.647094 8 1 0 2.778934 -1.595054 -1.717263 9 1 0 1.145671 0.218805 -2.151115 10 1 0 1.392363 -0.986526 1.958383 11 1 0 3.078901 -0.469637 2.382498 12 1 0 1.558803 1.514097 1.971291 13 1 0 2.919224 1.450595 0.785612 14 1 0 0.821088 1.952745 -0.428072 15 6 0 -0.948935 -0.861940 0.031815 16 6 0 -0.447460 0.414557 0.458010 17 6 0 -1.487728 1.392803 -0.105478 18 8 0 -2.387273 0.721404 -0.911529 19 1 0 -0.558289 -1.831672 0.310436 20 1 0 -0.340573 0.524531 1.568109 21 6 0 -2.075557 -0.679017 -0.843161 22 8 0 -2.819792 -1.382916 -1.515001 23 8 0 -1.636316 2.597388 0.043461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414689 0.000000 3 C 2.418626 1.367118 0.000000 4 C 2.853187 2.477555 1.479568 0.000000 5 C 2.443052 2.796194 2.472984 1.518681 0.000000 6 C 1.434412 2.486789 2.866207 2.503827 1.530083 7 H 3.431125 2.164177 1.101269 2.208318 3.449309 8 H 2.169042 1.102792 2.150708 3.486785 3.877479 9 H 1.103095 2.176554 3.402984 3.952890 3.447184 10 H 3.263988 3.004715 2.104329 1.129840 2.172711 11 H 3.874992 3.356984 2.157887 1.120612 2.181389 12 H 3.415861 3.883363 3.444449 2.179943 1.118959 13 H 2.737079 2.993265 2.781092 2.167748 1.123295 14 H 2.124759 3.379795 3.893973 3.483532 2.187395 15 C 2.887721 3.485780 3.779881 3.628234 3.601487 16 C 2.553034 3.455652 3.661034 3.112123 2.568875 17 C 3.444139 4.639050 5.078908 4.560938 3.707830 18 O 3.972009 5.101217 5.710602 5.451855 4.821448 19 H 3.167897 3.306894 3.387274 3.414678 3.836458 20 H 3.308073 3.979377 3.800587 2.847506 2.399889 21 C 3.689877 4.503202 5.059632 5.013231 4.784026 22 O 4.599564 5.290627 5.928540 6.056029 5.943327 23 O 4.211307 5.491273 5.907524 5.240166 4.126731 6 7 8 9 10 6 C 0.000000 7 H 3.965866 0.000000 8 H 3.470815 2.516670 0.000000 9 H 2.193720 4.326309 2.479085 0.000000 10 H 2.795734 2.689841 3.975330 4.289714 0.000000 11 H 3.484886 2.454606 4.261993 4.976442 1.814238 12 H 2.199360 4.336209 4.976040 4.340817 2.506190 13 H 2.157356 3.659402 3.944622 3.645156 3.105842 14 H 1.128620 4.992130 4.252299 2.465923 3.828947 15 C 2.642020 4.602297 4.182551 3.212564 3.034610 16 C 1.630559 4.656330 4.379494 3.063318 2.756647 17 C 2.552632 6.112075 5.452480 3.535207 4.267980 18 O 3.511048 6.672571 5.718817 3.777680 5.043715 19 H 3.176474 4.006896 3.912110 3.628660 2.689804 20 H 2.160308 4.718002 5.001763 4.016842 2.332096 21 C 3.557357 5.886380 5.016897 3.590701 4.468744 22 O 4.692631 6.650642 5.606393 4.323777 5.473917 23 O 3.151352 6.976719 6.338071 4.267701 5.067964 11 12 13 14 15 11 H 0.000000 12 H 2.532784 0.000000 13 H 2.502565 1.805717 0.000000 14 H 4.343381 2.548250 2.475350 0.000000 15 C 4.680072 3.961801 4.569320 3.356625 0.000000 16 C 4.113475 2.743009 3.537691 2.181829 1.436163 17 C 5.523840 3.689042 4.496511 2.397547 2.322286 18 O 6.492168 4.950811 5.618800 3.470376 2.337882 19 H 4.402015 4.293564 4.805431 4.095105 1.081949 20 H 3.652999 2.179318 3.477956 2.715510 2.156990 21 C 6.084172 5.093079 5.668861 3.935610 1.438166 22 O 7.128756 6.302302 6.801317 5.056091 2.482773 23 O 6.091880 3.885721 4.755930 2.583939 3.526979 16 17 18 19 20 16 C 0.000000 17 C 1.535135 0.000000 18 O 2.394298 1.381911 0.000000 19 H 2.253799 3.381432 3.369952 0.000000 20 H 1.120643 2.206979 3.221234 2.679708 0.000000 21 C 2.353646 2.276436 1.436321 2.227443 3.205140 22 O 3.570944 3.386114 2.231459 2.940748 4.392089 23 O 2.519916 1.222819 2.235008 4.566179 2.881014 21 22 23 21 C 0.000000 22 O 1.225042 0.000000 23 O 3.422552 4.435340 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160977 0.379096 -1.319562 2 6 0 -2.239235 1.221602 -0.960553 3 6 0 -2.966501 0.982854 0.172185 4 6 0 -2.693414 -0.201342 1.016118 5 6 0 -2.042655 -1.310796 0.208643 6 6 0 -0.821035 -0.778014 -0.542984 7 1 0 -3.763154 1.663437 0.511219 8 1 0 -2.457665 2.095676 -1.596504 9 1 0 -0.513252 0.666669 -2.164886 10 1 0 -1.984867 0.135168 1.829298 11 1 0 -3.625700 -0.572252 1.515158 12 1 0 -1.769479 -2.170448 0.870793 13 1 0 -2.773699 -1.695181 -0.552681 14 1 0 -0.383521 -1.593965 -1.188421 15 6 0 0.763296 0.874531 0.775826 16 6 0 0.367981 -0.484733 0.533562 17 6 0 1.653351 -1.118741 -0.016437 18 8 0 2.617497 -0.148737 -0.214401 19 1 0 0.172459 1.638691 1.263254 20 1 0 -0.002199 -1.029455 1.440251 21 6 0 2.090909 1.096867 0.269536 22 8 0 2.867453 2.037519 0.156031 23 8 0 1.938893 -2.277069 -0.284817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4243905 0.5933975 0.4848193 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.9691907910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.008930 -0.002399 0.005019 Ang= -1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.250261292242E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000558744 -0.001450830 -0.000607107 2 6 -0.000455297 0.000281486 0.002882290 3 6 -0.000355250 0.002259757 -0.003014330 4 6 -0.001726866 -0.000191150 -0.000741647 5 6 -0.001550086 -0.001440093 -0.001650102 6 6 0.007742269 0.001128530 0.000880181 7 1 0.000061536 -0.000242660 -0.001472828 8 1 -0.000462202 -0.000141946 0.000233224 9 1 0.000369270 0.000099530 -0.000115513 10 1 0.000404566 0.000102197 0.001785563 11 1 0.000818188 0.000288777 -0.000685952 12 1 -0.001418440 -0.000673445 -0.000333655 13 1 0.000027434 0.000614058 0.001051919 14 1 -0.000096714 -0.000179574 0.000699852 15 6 0.000960954 0.000163255 0.000899677 16 6 -0.005581526 0.000187023 0.000747629 17 6 -0.000100412 -0.001517034 -0.001961336 18 8 0.000087616 0.000710894 0.001482571 19 1 -0.000081592 -0.000568999 0.000194369 20 1 -0.000335553 0.000465760 0.000274547 21 6 -0.000218742 -0.001466507 -0.000846918 22 8 0.000489448 0.000576598 0.000628021 23 8 0.000862656 0.000994374 -0.000330455 ------------------------------------------------------------------- Cartesian Forces: Max 0.007742269 RMS 0.001518912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003656508 RMS 0.000653708 Search for a saddle point. Step number 60 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 55 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00354 0.00186 0.00428 0.00729 0.01056 Eigenvalues --- 0.01064 0.01285 0.01643 0.01886 0.01901 Eigenvalues --- 0.02501 0.02679 0.02935 0.03058 0.03201 Eigenvalues --- 0.03563 0.03661 0.03860 0.04111 0.04230 Eigenvalues --- 0.04485 0.04685 0.05239 0.05793 0.05972 Eigenvalues --- 0.06448 0.06590 0.06752 0.07300 0.08166 Eigenvalues --- 0.09345 0.09676 0.09888 0.10680 0.11782 Eigenvalues --- 0.11951 0.13755 0.14388 0.19919 0.22162 Eigenvalues --- 0.25019 0.26578 0.28093 0.30826 0.33786 Eigenvalues --- 0.34934 0.37703 0.38462 0.39545 0.39606 Eigenvalues --- 0.39669 0.40060 0.40133 0.40609 0.41069 Eigenvalues --- 0.43181 0.43928 0.45624 0.50935 0.57374 Eigenvalues --- 0.61578 0.92991 0.94208 Eigenvectors required to have negative eigenvalues: D27 R8 D30 D28 D31 1 -0.26907 0.25929 -0.25346 -0.24575 -0.23014 D33 D60 D57 D34 D59 1 -0.20549 -0.19890 -0.18597 -0.18217 -0.17940 RFO step: Lambda0=7.154546849D-04 Lambda=-2.01459388D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05539429 RMS(Int)= 0.00228140 Iteration 2 RMS(Cart)= 0.00227952 RMS(Int)= 0.00065318 Iteration 3 RMS(Cart)= 0.00000919 RMS(Int)= 0.00065315 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67338 -0.00190 0.00000 -0.00010 0.00004 2.67341 R2 2.71065 0.00033 0.00000 -0.00384 -0.00391 2.70673 R3 2.08455 -0.00001 0.00000 -0.00052 -0.00052 2.08403 R4 2.58348 -0.00327 0.00000 -0.01216 -0.01195 2.57153 R5 2.08398 -0.00025 0.00000 0.00000 0.00000 2.08397 R6 2.79598 0.00048 0.00000 -0.00477 -0.00400 2.79198 R7 2.08110 -0.00009 0.00000 0.00127 0.00127 2.08236 R8 7.14294 0.00000 0.00000 0.11114 0.10999 7.25293 R9 2.86989 -0.00105 0.00000 -0.01136 -0.01001 2.85988 R10 2.13509 0.00026 0.00000 -0.00106 -0.00106 2.13403 R11 2.11765 0.00005 0.00000 0.00415 0.00415 2.12180 R12 2.89144 -0.00310 0.00000 -0.02493 -0.02427 2.86717 R13 2.11453 -0.00007 0.00000 0.00372 0.00372 2.11825 R14 2.12272 0.00000 0.00000 0.00178 0.00178 2.12450 R15 2.13278 -0.00037 0.00000 -0.00086 -0.00086 2.13192 R16 3.08131 0.00366 0.00000 0.03545 0.03586 3.11717 R17 2.71395 -0.00034 0.00000 -0.00448 -0.00665 2.70731 R18 2.04459 0.00053 0.00000 0.00197 0.00197 2.04656 R19 2.71774 -0.00017 0.00000 0.00408 0.00327 2.72101 R20 2.90099 -0.00056 0.00000 -0.00269 -0.00277 2.89822 R21 2.11771 0.00029 0.00000 0.00108 0.00108 2.11879 R22 2.61143 -0.00087 0.00000 -0.01012 -0.00864 2.60280 R23 2.31079 0.00083 0.00000 0.00350 0.00350 2.31429 R24 2.71425 0.00067 0.00000 0.00089 0.00195 2.71620 R25 2.31499 -0.00097 0.00000 -0.00233 -0.00233 2.31267 A1 2.12193 -0.00041 0.00000 -0.01414 -0.01407 2.10786 A2 2.07918 0.00004 0.00000 0.00520 0.00510 2.08427 A3 2.07833 0.00038 0.00000 0.01023 0.01015 2.08847 A4 2.10799 0.00044 0.00000 0.00896 0.00936 2.11734 A5 2.06764 -0.00022 0.00000 -0.00523 -0.00544 2.06219 A6 2.10698 -0.00021 0.00000 -0.00388 -0.00409 2.10289 A7 2.11086 0.00036 0.00000 0.00904 0.00818 2.11904 A8 2.13173 -0.00067 0.00000 -0.01684 -0.01702 2.11471 A9 1.17277 0.00062 0.00000 -0.02873 -0.02871 1.14407 A10 2.04041 0.00030 0.00000 0.00763 0.00864 2.04906 A11 1.27013 -0.00047 0.00000 0.02982 0.02881 1.29895 A12 2.32178 -0.00011 0.00000 -0.00148 -0.00180 2.31997 A13 1.93961 -0.00055 0.00000 0.00844 0.00746 1.94707 A14 1.86283 0.00034 0.00000 0.01732 0.01754 1.88037 A15 1.94483 0.00024 0.00000 -0.01782 -0.01761 1.92722 A16 1.90873 0.00039 0.00000 0.00590 0.00577 1.91450 A17 1.92994 -0.00012 0.00000 -0.00396 -0.00356 1.92638 A18 1.87527 -0.00029 0.00000 -0.00931 -0.00934 1.86593 A19 1.92722 0.00033 0.00000 0.02484 0.02416 1.95138 A20 1.92967 0.00019 0.00000 -0.00959 -0.00900 1.92067 A21 1.90866 -0.00028 0.00000 0.00054 0.00016 1.90882 A22 1.94259 -0.00033 0.00000 -0.01549 -0.01533 1.92726 A23 1.88159 -0.00005 0.00000 0.00584 0.00594 1.88753 A24 1.87240 0.00013 0.00000 -0.00650 -0.00660 1.86580 A25 1.93652 0.00046 0.00000 0.02438 0.02355 1.96007 A26 1.94492 0.00007 0.00000 -0.00290 -0.00307 1.94185 A27 1.96618 0.00015 0.00000 -0.01508 -0.01488 1.95130 A28 1.91632 0.00009 0.00000 0.00231 0.00283 1.91915 A29 1.89706 -0.00058 0.00000 -0.00243 -0.00214 1.89492 A30 1.79767 -0.00026 0.00000 -0.00867 -0.00894 1.78873 A31 1.29592 0.00009 0.00000 -0.02687 -0.02575 1.27017 A32 1.06198 0.00070 0.00000 -0.01468 -0.01286 1.04912 A33 2.58725 -0.00068 0.00000 0.06993 0.06903 2.65628 A34 2.20700 0.00055 0.00000 0.01313 0.01072 2.21772 A35 1.91881 -0.00014 0.00000 -0.01098 -0.00879 1.91002 A36 2.15738 -0.00042 0.00000 -0.00215 -0.00240 2.15498 A37 2.07411 -0.00027 0.00000 0.00667 0.00611 2.08022 A38 1.87521 -0.00027 0.00000 -0.01266 -0.01080 1.86442 A39 1.77815 -0.00020 0.00000 -0.00552 -0.00593 1.77223 A40 1.79348 0.00040 0.00000 0.01348 0.01197 1.80545 A41 1.99819 0.00013 0.00000 -0.00348 -0.00307 1.99512 A42 1.94519 0.00021 0.00000 0.00040 0.00077 1.94595 A43 1.92368 -0.00003 0.00000 -0.00024 -0.00136 1.92232 A44 2.29878 -0.00058 0.00000 -0.01186 -0.01134 2.28745 A45 2.06071 0.00061 0.00000 0.01215 0.01268 2.07339 A46 1.88039 0.00016 0.00000 0.00021 0.00020 1.88059 A47 1.89968 -0.00030 0.00000 0.00710 0.00482 1.90450 A48 2.39866 0.00019 0.00000 -0.00130 -0.00023 2.39843 A49 1.98480 0.00011 0.00000 -0.00597 -0.00490 1.97990 D1 0.04032 -0.00020 0.00000 -0.01964 -0.01964 0.02069 D2 -3.13778 0.00011 0.00000 -0.02461 -0.02473 3.12067 D3 -3.00738 -0.00039 0.00000 -0.03636 -0.03622 -3.04359 D4 0.09770 -0.00009 0.00000 -0.04133 -0.04131 0.05639 D5 0.45943 -0.00039 0.00000 -0.01182 -0.01186 0.44757 D6 2.60064 0.00011 0.00000 0.00646 0.00669 2.60733 D7 -1.67200 -0.00008 0.00000 -0.01578 -0.01553 -1.68753 D8 -2.77602 -0.00021 0.00000 0.00463 0.00450 -2.77152 D9 -0.63481 0.00028 0.00000 0.02291 0.02305 -0.61176 D10 1.37574 0.00009 0.00000 0.00067 0.00083 1.37657 D11 -0.05637 0.00080 0.00000 0.00837 0.00843 -0.04793 D12 3.06406 0.00059 0.00000 -0.00089 -0.00067 3.06339 D13 0.83718 0.00040 0.00000 0.01355 0.01276 0.84994 D14 3.12257 0.00049 0.00000 0.01347 0.01367 3.13623 D15 -0.04019 0.00028 0.00000 0.00421 0.00456 -0.03563 D16 -2.26708 0.00009 0.00000 0.01865 0.01799 -2.24909 D17 -0.43266 -0.00020 0.00000 0.03767 0.03777 -0.39489 D18 1.64718 0.00018 0.00000 0.06011 0.06018 1.70736 D19 -2.59362 0.00018 0.00000 0.04962 0.04971 -2.54391 D20 2.72903 0.00001 0.00000 0.04676 0.04685 2.77588 D21 -1.47431 0.00039 0.00000 0.06920 0.06925 -1.40506 D22 0.56807 0.00039 0.00000 0.05871 0.05879 0.62686 D23 -1.28393 -0.00029 0.00000 0.05727 0.05744 -1.22649 D24 0.79591 0.00009 0.00000 0.07970 0.07984 0.87576 D25 2.83829 0.00008 0.00000 0.06922 0.06938 2.90767 D26 -1.64609 0.00014 0.00000 -0.04009 -0.03991 -1.68600 D27 2.02279 0.00028 0.00000 -0.13014 -0.13024 1.89256 D28 0.14408 -0.00003 0.00000 -0.09876 -0.09964 0.04444 D29 0.72041 0.00052 0.00000 -0.02979 -0.03023 0.69018 D30 -1.89389 0.00067 0.00000 -0.11985 -0.12056 -2.01445 D31 2.51059 0.00036 0.00000 -0.08847 -0.08997 2.42062 D32 2.65810 0.00052 0.00000 0.00688 0.00702 2.66512 D33 0.04380 0.00067 0.00000 -0.08317 -0.08331 -0.03951 D34 -1.83491 0.00036 0.00000 -0.05180 -0.05271 -1.88762 D35 0.90881 -0.00055 0.00000 -0.06799 -0.06789 0.84091 D36 3.06640 -0.00061 0.00000 -0.07708 -0.07700 2.98940 D37 -1.15888 -0.00051 0.00000 -0.09042 -0.09025 -1.24913 D38 -1.14334 -0.00089 0.00000 -0.09796 -0.09786 -1.24120 D39 1.01425 -0.00095 0.00000 -0.10705 -0.10697 0.90728 D40 3.07216 -0.00085 0.00000 -0.12039 -0.12022 2.95194 D41 3.07823 -0.00071 0.00000 -0.08780 -0.08782 2.99041 D42 -1.04737 -0.00077 0.00000 -0.09689 -0.09693 -1.14430 D43 1.01054 -0.00067 0.00000 -0.11023 -0.11018 0.90036 D44 -0.92345 0.00064 0.00000 0.04900 0.04939 -0.87406 D45 -3.08113 0.00017 0.00000 0.03433 0.03471 -3.04642 D46 1.24776 0.00074 0.00000 0.04464 0.04493 1.29268 D47 -3.07355 0.00040 0.00000 0.05451 0.05475 -3.01880 D48 1.05195 -0.00007 0.00000 0.03983 0.04007 1.09202 D49 -0.90234 0.00049 0.00000 0.05015 0.05028 -0.85206 D50 1.16070 0.00046 0.00000 0.06758 0.06776 1.22846 D51 -0.99698 -0.00001 0.00000 0.05291 0.05308 -0.94391 D52 -2.95128 0.00055 0.00000 0.06322 0.06329 -2.88799 D53 0.19743 0.00058 0.00000 -0.02426 -0.02427 0.17316 D54 -1.82591 0.00044 0.00000 -0.03619 -0.03529 -1.86119 D55 2.41094 0.00041 0.00000 -0.02904 -0.02925 2.38169 D56 -1.95611 0.00031 0.00000 -0.04344 -0.04267 -1.99878 D57 2.30373 0.00016 0.00000 -0.05537 -0.05369 2.25005 D58 0.25740 0.00013 0.00000 -0.04822 -0.04765 0.20975 D59 2.29503 0.00058 0.00000 -0.04076 -0.04063 2.25441 D60 0.27169 0.00044 0.00000 -0.05270 -0.05164 0.22005 D61 -1.77464 0.00041 0.00000 -0.04555 -0.04560 -1.82025 D62 0.61441 -0.00105 0.00000 0.01004 0.00950 0.62392 D63 2.68075 -0.00124 0.00000 0.00776 0.00823 2.68899 D64 -1.49044 -0.00065 0.00000 0.01538 0.01554 -1.47490 D65 1.19240 -0.00036 0.00000 -0.08986 -0.09071 1.10169 D66 -3.02444 -0.00055 0.00000 -0.09213 -0.09198 -3.11642 D67 -0.91245 0.00004 0.00000 -0.08452 -0.08467 -0.99713 D68 -1.94897 -0.00034 0.00000 -0.05774 -0.05848 -2.00745 D69 0.11738 -0.00053 0.00000 -0.06002 -0.05975 0.05763 D70 2.22937 0.00006 0.00000 -0.05240 -0.05245 2.17692 D71 -1.68788 0.00056 0.00000 0.07296 0.07361 -1.61427 D72 1.46526 0.00039 0.00000 0.09362 0.09431 1.55958 D73 -0.07962 0.00022 0.00000 0.03238 0.03209 -0.04753 D74 3.07353 0.00005 0.00000 0.05304 0.05279 3.12632 D75 3.06220 0.00024 0.00000 0.06339 0.06291 3.12511 D76 -0.06784 0.00007 0.00000 0.08405 0.08362 0.01577 D77 2.08055 0.00048 0.00000 0.07867 0.07833 2.15889 D78 -1.06599 0.00040 0.00000 0.09332 0.09289 -0.97310 D79 -0.12070 0.00070 0.00000 0.06987 0.07014 -0.05057 D80 3.01594 0.00063 0.00000 0.08452 0.08469 3.10063 D81 -2.26860 0.00020 0.00000 0.06552 0.06596 -2.20264 D82 0.86805 0.00012 0.00000 0.08017 0.08052 0.94856 D83 0.07667 -0.00062 0.00000 -0.05366 -0.05344 0.02324 D84 -3.06073 -0.00055 0.00000 -0.06598 -0.06589 -3.12662 D85 -0.00131 0.00027 0.00000 0.01497 0.01495 0.01364 D86 3.13174 0.00040 0.00000 -0.00028 -0.00030 3.13145 Item Value Threshold Converged? Maximum Force 0.003657 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.290433 0.001800 NO RMS Displacement 0.055137 0.001200 NO Predicted change in Energy=-8.007770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535663 0.050159 -1.125717 2 6 0 2.429976 -1.008864 -0.842738 3 6 0 2.814890 -1.287915 0.432306 4 6 0 2.364195 -0.461481 1.571050 5 6 0 1.954744 0.925221 1.124128 6 6 0 1.026281 0.879695 -0.075000 7 1 0 3.453061 -2.157452 0.657945 8 1 0 2.779622 -1.632990 -1.682003 9 1 0 1.171696 0.190840 -2.157196 10 1 0 1.483320 -0.983325 2.047506 11 1 0 3.168311 -0.398898 2.352186 12 1 0 1.471072 1.475225 1.972681 13 1 0 2.870811 1.509634 0.835698 14 1 0 0.821017 1.926189 -0.443067 15 6 0 -0.972915 -0.875156 -0.029287 16 6 0 -0.462311 0.381486 0.431805 17 6 0 -1.477351 1.397739 -0.105849 18 8 0 -2.433825 0.757764 -0.862589 19 1 0 -0.555732 -1.857105 0.156746 20 1 0 -0.356705 0.456180 1.545535 21 6 0 -2.139766 -0.649038 -0.842081 22 8 0 -2.938866 -1.322737 -1.478700 23 8 0 -1.545922 2.613300 0.026533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414710 0.000000 3 C 2.419566 1.360796 0.000000 4 C 2.867192 2.475950 1.477450 0.000000 5 C 2.450136 2.799124 2.473144 1.513384 0.000000 6 C 1.432342 2.475164 2.855698 2.509631 1.517243 7 H 3.425115 2.148955 1.101939 2.212625 3.459068 8 H 2.165612 1.102792 2.142574 3.482437 3.885773 9 H 1.102820 2.179531 3.404750 3.968298 3.452473 10 H 3.337689 3.041433 2.115354 1.129279 2.171961 11 H 3.868204 3.335376 2.145040 1.122806 2.175813 12 H 3.411019 3.875149 3.437083 2.170208 1.120930 13 H 2.785648 3.058483 2.827036 2.163954 1.124237 14 H 2.120429 3.370908 3.882302 3.484111 2.177929 15 C 2.889866 3.501321 3.838086 3.724045 3.625316 16 C 2.554907 3.452949 3.677900 3.161899 2.572375 17 C 3.454614 4.647790 5.091727 4.585430 3.676329 18 O 4.040640 5.174739 5.780187 5.516353 4.820231 19 H 3.107458 3.260817 3.429432 3.531854 3.870356 20 H 3.298711 3.951683 3.786841 2.871593 2.395909 21 C 3.752080 4.583887 5.155662 5.113125 4.807212 22 O 4.693703 5.415480 6.062909 6.177798 5.981258 23 O 4.170556 5.448254 5.865221 5.208534 4.038439 6 7 8 9 10 6 C 0.000000 7 H 3.956100 0.000000 8 H 3.459804 2.490770 0.000000 9 H 2.198000 4.317883 2.477415 0.000000 10 H 2.860901 2.681293 4.001461 4.376675 0.000000 11 H 3.480564 2.458464 4.236595 4.966768 1.809304 12 H 2.178415 4.342021 4.972928 4.335337 2.459718 13 H 2.151392 3.717274 4.027805 3.685597 3.099751 14 H 1.128165 4.981567 4.247216 2.464275 3.886756 15 C 2.660522 4.658953 4.169810 3.203701 3.218363 16 C 1.649536 4.671989 4.363075 3.067450 2.873791 17 C 2.556853 6.126315 5.458150 3.561192 4.367148 18 O 3.550704 6.742843 5.793718 3.872621 5.181126 19 H 3.169628 4.051152 3.815207 3.540114 2.914824 20 H 2.172130 4.704594 4.961671 4.014553 2.389527 21 C 3.598512 5.983737 5.086650 3.660697 4.646312 22 O 4.747996 6.791077 5.730505 4.432606 5.666132 23 O 3.103534 6.938919 6.297650 4.245284 5.118237 11 12 13 14 15 11 H 0.000000 12 H 2.556752 0.000000 13 H 2.455756 1.803659 0.000000 14 H 4.327731 2.542003 2.451615 0.000000 15 C 4.800832 3.937669 4.605394 3.352154 0.000000 16 C 4.180703 2.703429 3.541970 2.190534 1.432645 17 C 5.554459 3.608253 4.450343 2.382325 2.329457 18 O 6.561751 4.878701 5.620378 3.483563 2.344158 19 H 4.562326 4.302322 4.851506 4.070445 1.082993 20 H 3.715855 2.135807 3.468501 2.739068 2.152264 21 C 6.200129 5.047130 5.707950 3.944267 1.439897 22 O 7.268203 6.260046 6.865211 5.075902 2.483161 23 O 6.058547 3.766293 4.623891 2.508993 3.535644 16 17 18 19 20 16 C 0.000000 17 C 1.533672 0.000000 18 O 2.388286 1.377340 0.000000 19 H 2.257360 3.392985 3.376954 0.000000 20 H 1.121217 2.206683 3.194440 2.705483 0.000000 21 C 2.344914 2.273791 1.437353 2.228508 3.178290 22 O 3.561984 3.379606 2.227812 2.939313 4.356387 23 O 2.513852 1.224669 2.240965 4.580606 2.893920 21 22 23 21 C 0.000000 22 O 1.223812 0.000000 23 O 3.427826 4.438289 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182126 0.398281 -1.317586 2 6 0 -2.263470 1.232313 -0.948141 3 6 0 -2.998120 0.984153 0.170104 4 6 0 -2.738280 -0.199572 1.015170 5 6 0 -2.030649 -1.290791 0.241328 6 6 0 -0.843232 -0.752203 -0.534552 7 1 0 -3.792400 1.675141 0.495564 8 1 0 -2.473869 2.117939 -1.570675 9 1 0 -0.549954 0.679445 -2.176373 10 1 0 -2.094322 0.131140 1.881899 11 1 0 -3.697457 -0.588249 1.450603 12 1 0 -1.705334 -2.106622 0.937800 13 1 0 -2.747220 -1.752929 -0.491382 14 1 0 -0.400470 -1.567736 -1.176132 15 6 0 0.800063 0.923269 0.718744 16 6 0 0.377198 -0.432199 0.528047 17 6 0 1.632832 -1.124187 -0.016641 18 8 0 2.647266 -0.206780 -0.178980 19 1 0 0.210735 1.741447 1.113902 20 1 0 0.002274 -0.933956 1.457993 21 6 0 2.156058 1.071519 0.257653 22 8 0 2.984452 1.967864 0.167970 23 8 0 1.841577 -2.293474 -0.314984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4449898 0.5817350 0.4777673 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.2678829993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.001823 -0.001340 0.006806 Ang= 0.82 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) = -0.254471275639E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001168700 0.000723461 0.002897705 2 6 -0.001179292 -0.000789918 -0.004125922 3 6 0.000125268 -0.001475331 0.000236577 4 6 0.000702344 -0.002707008 0.002034986 5 6 0.000857412 0.003139707 0.003396582 6 6 0.000813245 -0.000589910 -0.006251407 7 1 0.000367388 0.000303664 0.000131847 8 1 0.000191643 -0.000045954 -0.000366453 9 1 -0.000327695 -0.000281499 0.000481468 10 1 0.000437132 -0.000212438 0.000281654 11 1 0.000142428 0.000728899 -0.000321579 12 1 -0.000336324 -0.000116555 0.000271469 13 1 -0.000040036 0.000175925 0.000338735 14 1 -0.000455153 0.000440307 0.000949472 15 6 -0.000700414 0.001892889 -0.001597710 16 6 -0.000651649 0.000933474 0.002103405 17 6 0.001686249 0.001538740 0.001301657 18 8 -0.001112967 0.000861440 -0.000603097 19 1 -0.000832862 0.000292675 0.001130103 20 1 0.000819550 0.000443372 -0.000399751 21 6 -0.000422757 -0.002291102 -0.000019974 22 8 -0.000286953 -0.000818788 -0.000905041 23 8 -0.000965255 -0.002146051 -0.000964724 ------------------------------------------------------------------- Cartesian Forces: Max 0.006251407 RMS 0.001461385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003405559 RMS 0.000688501 Search for a saddle point. Step number 61 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 54 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00775 -0.00131 0.00420 0.00735 0.00811 Eigenvalues --- 0.01059 0.01274 0.01633 0.01879 0.01898 Eigenvalues --- 0.02442 0.02672 0.02932 0.03061 0.03197 Eigenvalues --- 0.03543 0.03661 0.03923 0.04136 0.04242 Eigenvalues --- 0.04511 0.04657 0.05239 0.05790 0.06008 Eigenvalues --- 0.06442 0.06586 0.06753 0.07282 0.08190 Eigenvalues --- 0.09351 0.09683 0.09894 0.10694 0.11810 Eigenvalues --- 0.12084 0.13859 0.14462 0.19830 0.22127 Eigenvalues --- 0.25072 0.26510 0.28138 0.30853 0.33880 Eigenvalues --- 0.34928 0.37734 0.38478 0.39553 0.39606 Eigenvalues --- 0.39670 0.40051 0.40150 0.40606 0.41080 Eigenvalues --- 0.43185 0.43951 0.45638 0.50932 0.57315 Eigenvalues --- 0.61439 0.92997 0.94202 Eigenvectors required to have negative eigenvalues: R16 D67 D70 D82 D81 1 0.41226 0.29214 0.26359 -0.25306 -0.24355 A33 D65 D30 D27 D33 1 -0.17836 0.17015 0.16074 0.16016 0.14783 RFO step: Lambda0=4.375782683D-04 Lambda=-1.32022075D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.06959086 RMS(Int)= 0.00384260 Iteration 2 RMS(Cart)= 0.00581979 RMS(Int)= 0.00053995 Iteration 3 RMS(Cart)= 0.00000586 RMS(Int)= 0.00053993 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67341 -0.00029 0.00000 -0.00798 -0.00743 2.66599 R2 2.70673 -0.00090 0.00000 0.02337 0.02290 2.72964 R3 2.08403 -0.00038 0.00000 -0.00040 -0.00040 2.08362 R4 2.57153 0.00251 0.00000 0.00662 0.00766 2.57919 R5 2.08397 0.00037 0.00000 0.00011 0.00011 2.08409 R6 2.79198 0.00170 0.00000 -0.00265 -0.00306 2.78892 R7 2.08236 0.00000 0.00000 0.00100 0.00100 2.08336 R8 7.25293 0.00148 0.00000 -0.24484 -0.24536 7.00758 R9 2.85988 0.00220 0.00000 0.01133 0.01141 2.87129 R10 2.13403 -0.00012 0.00000 0.00037 0.00037 2.13440 R11 2.12180 -0.00008 0.00000 -0.00094 -0.00094 2.12086 R12 2.86717 0.00341 0.00000 0.03388 0.03434 2.90151 R13 2.11825 0.00029 0.00000 -0.00200 -0.00200 2.11625 R14 2.12450 -0.00003 0.00000 -0.00276 -0.00276 2.12174 R15 2.13192 0.00018 0.00000 0.00496 0.00496 2.13688 R16 3.11717 0.00105 0.00000 -0.09527 -0.09546 3.02171 R17 2.70731 0.00182 0.00000 0.02868 0.02890 2.73621 R18 2.04656 -0.00039 0.00000 -0.00341 -0.00341 2.04315 R19 2.72101 0.00060 0.00000 -0.00765 -0.00784 2.71317 R20 2.89822 0.00026 0.00000 0.00594 0.00609 2.90431 R21 2.11879 -0.00029 0.00000 0.00721 0.00721 2.12600 R22 2.60280 0.00099 0.00000 -0.00057 -0.00039 2.60240 R23 2.31429 -0.00218 0.00000 -0.00182 -0.00182 2.31247 R24 2.71620 0.00045 0.00000 -0.00528 -0.00531 2.71089 R25 2.31267 0.00111 0.00000 0.00427 0.00427 2.31694 A1 2.10786 0.00195 0.00000 0.00685 0.00589 2.11375 A2 2.08427 -0.00087 0.00000 0.00431 0.00477 2.08905 A3 2.08847 -0.00110 0.00000 -0.01152 -0.01106 2.07741 A4 2.11734 -0.00168 0.00000 -0.01200 -0.01137 2.10597 A5 2.06219 0.00074 0.00000 0.01015 0.00982 2.07201 A6 2.10289 0.00095 0.00000 0.00207 0.00175 2.10465 A7 2.11904 0.00080 0.00000 0.01580 0.01507 2.13411 A8 2.11471 0.00015 0.00000 -0.00481 -0.00437 2.11035 A9 1.14407 -0.00003 0.00000 0.03389 0.03452 1.17859 A10 2.04906 -0.00094 0.00000 -0.01079 -0.01053 2.03853 A11 1.29895 0.00078 0.00000 0.00751 0.00628 1.30523 A12 2.31997 -0.00010 0.00000 -0.03438 -0.03416 2.28581 A13 1.94707 0.00013 0.00000 -0.00338 -0.00340 1.94367 A14 1.88037 -0.00058 0.00000 -0.00757 -0.00764 1.87273 A15 1.92722 0.00064 0.00000 0.00842 0.00848 1.93570 A16 1.91450 0.00051 0.00000 -0.00129 -0.00148 1.91302 A17 1.92638 -0.00076 0.00000 -0.00256 -0.00241 1.92397 A18 1.86593 0.00006 0.00000 0.00664 0.00665 1.87258 A19 1.95138 -0.00120 0.00000 -0.01429 -0.01412 1.93726 A20 1.92067 0.00040 0.00000 0.00240 0.00207 1.92274 A21 1.90882 0.00021 0.00000 0.00113 0.00129 1.91011 A22 1.92726 0.00075 0.00000 -0.00060 -0.00062 1.92664 A23 1.88753 0.00007 0.00000 0.00344 0.00330 1.89083 A24 1.86580 -0.00019 0.00000 0.00902 0.00904 1.87484 A25 1.96007 0.00038 0.00000 -0.01910 -0.01930 1.94077 A26 1.94185 0.00051 0.00000 -0.01051 -0.01064 1.93121 A27 1.95130 -0.00045 0.00000 0.00977 0.00932 1.96063 A28 1.91915 -0.00030 0.00000 -0.01748 -0.01825 1.90090 A29 1.89492 -0.00002 0.00000 0.01571 0.01563 1.91054 A30 1.78873 -0.00020 0.00000 0.02575 0.02644 1.81517 A31 1.27017 -0.00007 0.00000 0.04790 0.04721 1.31738 A32 1.04912 0.00022 0.00000 -0.05808 -0.05726 0.99186 A33 2.65628 -0.00024 0.00000 0.00529 0.00275 2.65903 A34 2.21772 -0.00002 0.00000 -0.00478 -0.00494 2.21278 A35 1.91002 0.00038 0.00000 -0.00216 -0.00174 1.90827 A36 2.15498 -0.00035 0.00000 0.00657 0.00624 2.16122 A37 2.08022 0.00028 0.00000 0.00569 0.00494 2.08516 A38 1.86442 0.00032 0.00000 0.01806 0.01985 1.88426 A39 1.77223 -0.00058 0.00000 0.03932 0.03895 1.81117 A40 1.80545 -0.00074 0.00000 -0.00826 -0.00920 1.79625 A41 1.99512 0.00043 0.00000 -0.03148 -0.03133 1.96379 A42 1.94595 0.00038 0.00000 -0.02376 -0.02488 1.92108 A43 1.92232 0.00061 0.00000 0.00503 0.00510 1.92741 A44 2.28745 0.00121 0.00000 0.00498 0.00493 2.29237 A45 2.07339 -0.00182 0.00000 -0.01008 -0.01014 2.06325 A46 1.88059 -0.00011 0.00000 0.00040 0.00028 1.88087 A47 1.90450 -0.00014 0.00000 0.00765 0.00723 1.91173 A48 2.39843 -0.00028 0.00000 -0.00630 -0.00609 2.39234 A49 1.97990 0.00041 0.00000 -0.00128 -0.00107 1.97883 D1 0.02069 -0.00024 0.00000 -0.02559 -0.02594 -0.00525 D2 3.12067 0.00005 0.00000 -0.01938 -0.01989 3.10078 D3 -3.04359 0.00014 0.00000 -0.01973 -0.01967 -3.06326 D4 0.05639 0.00043 0.00000 -0.01353 -0.01362 0.04277 D5 0.44757 0.00016 0.00000 0.04840 0.04844 0.49601 D6 2.60733 0.00044 0.00000 0.00340 0.00363 2.61096 D7 -1.68753 0.00023 0.00000 0.03467 0.03544 -1.65209 D8 -2.77152 -0.00022 0.00000 0.04323 0.04290 -2.72862 D9 -0.61176 0.00007 0.00000 -0.00177 -0.00191 -0.61367 D10 1.37657 -0.00014 0.00000 0.02950 0.02990 1.40646 D11 -0.04793 0.00017 0.00000 -0.01050 -0.01065 -0.05858 D12 3.06339 0.00038 0.00000 -0.00247 -0.00250 3.06089 D13 0.84994 0.00052 0.00000 0.02328 0.02230 0.87223 D14 3.13623 -0.00012 0.00000 -0.01703 -0.01699 3.11924 D15 -0.03563 0.00009 0.00000 -0.00900 -0.00884 -0.04447 D16 -2.24909 0.00023 0.00000 0.01675 0.01596 -2.23313 D17 -0.39489 -0.00017 0.00000 0.01193 0.01229 -0.38260 D18 1.70736 0.00017 0.00000 0.00341 0.00357 1.71093 D19 -2.54391 0.00025 0.00000 0.01158 0.01171 -2.53219 D20 2.77588 -0.00039 0.00000 0.00412 0.00437 2.78025 D21 -1.40506 -0.00005 0.00000 -0.00440 -0.00435 -1.40941 D22 0.62686 0.00004 0.00000 0.00376 0.00380 0.63066 D23 -1.22649 -0.00022 0.00000 -0.03220 -0.03202 -1.25852 D24 0.87576 0.00011 0.00000 -0.04072 -0.04075 0.83501 D25 2.90767 0.00020 0.00000 -0.03256 -0.03260 2.87507 D26 -1.68600 0.00003 0.00000 0.07568 0.07472 -1.61128 D27 1.89256 0.00036 0.00000 0.06939 0.06950 1.96206 D28 0.04444 0.00072 0.00000 0.16061 0.16022 0.20467 D29 0.69018 0.00044 0.00000 0.06109 0.06079 0.75097 D30 -2.01445 0.00077 0.00000 0.05481 0.05557 -1.95888 D31 2.42062 0.00112 0.00000 0.14603 0.14629 2.56691 D32 2.66512 -0.00017 0.00000 0.04978 0.04928 2.71440 D33 -0.03951 0.00016 0.00000 0.04350 0.04407 0.00456 D34 -1.88762 0.00052 0.00000 0.13471 0.13479 -1.75284 D35 0.84091 -0.00095 0.00000 0.01038 0.01027 0.85119 D36 2.98940 -0.00054 0.00000 0.00138 0.00121 2.99061 D37 -1.24913 -0.00042 0.00000 0.01439 0.01419 -1.23494 D38 -1.24120 -0.00064 0.00000 0.02280 0.02285 -1.21835 D39 0.90728 -0.00023 0.00000 0.01380 0.01379 0.92107 D40 2.95194 -0.00011 0.00000 0.02680 0.02677 2.97871 D41 2.99041 -0.00058 0.00000 0.01699 0.01706 3.00746 D42 -1.14430 -0.00017 0.00000 0.00799 0.00800 -1.13630 D43 0.90036 -0.00005 0.00000 0.02100 0.02098 0.92134 D44 -0.87406 0.00076 0.00000 -0.03786 -0.03761 -0.91167 D45 -3.04642 0.00003 0.00000 0.00265 0.00215 -3.04428 D46 1.29268 0.00043 0.00000 -0.02706 -0.02777 1.26491 D47 -3.01880 0.00055 0.00000 -0.03048 -0.03003 -3.04883 D48 1.09202 -0.00018 0.00000 0.01003 0.00972 1.10175 D49 -0.85206 0.00022 0.00000 -0.01968 -0.02019 -0.87225 D50 1.22846 0.00032 0.00000 -0.04299 -0.04251 1.18595 D51 -0.94391 -0.00040 0.00000 -0.00249 -0.00275 -0.94666 D52 -2.88799 -0.00001 0.00000 -0.03220 -0.03267 -2.92066 D53 0.17316 -0.00011 0.00000 0.09957 0.09877 0.27193 D54 -1.86119 0.00043 0.00000 0.09280 0.09208 -1.76912 D55 2.38169 0.00015 0.00000 0.09492 0.09384 2.47553 D56 -1.99878 -0.00028 0.00000 0.10602 0.10573 -1.89305 D57 2.25005 0.00026 0.00000 0.09925 0.09904 2.34909 D58 0.20975 -0.00002 0.00000 0.10137 0.10080 0.31055 D59 2.25441 0.00016 0.00000 0.10686 0.10660 2.36100 D60 0.22005 0.00070 0.00000 0.10009 0.09990 0.31996 D61 -1.82025 0.00042 0.00000 0.10221 0.10166 -1.71858 D62 0.62392 -0.00023 0.00000 -0.04583 -0.04810 0.57582 D63 2.68899 -0.00023 0.00000 -0.02576 -0.02685 2.66214 D64 -1.47490 -0.00003 0.00000 -0.07808 -0.07901 -1.55392 D65 1.10169 0.00019 0.00000 -0.07195 -0.07324 1.02845 D66 -3.11642 0.00019 0.00000 -0.05188 -0.05199 3.11477 D67 -0.99713 0.00039 0.00000 -0.10419 -0.10415 -1.10128 D68 -2.00745 0.00004 0.00000 -0.05953 -0.06100 -2.06844 D69 0.05763 0.00004 0.00000 -0.03945 -0.03974 0.01788 D70 2.17692 0.00024 0.00000 -0.09177 -0.09191 2.08501 D71 -1.61427 -0.00050 0.00000 -0.07644 -0.07585 -1.69012 D72 1.55958 -0.00053 0.00000 -0.07975 -0.07949 1.48009 D73 -0.04753 -0.00001 0.00000 0.02530 0.02562 -0.02191 D74 3.12632 -0.00005 0.00000 0.02200 0.02199 -3.13488 D75 3.12511 -0.00017 0.00000 0.03743 0.03767 -3.12040 D76 0.01577 -0.00021 0.00000 0.03413 0.03404 0.04981 D77 2.15889 0.00002 0.00000 0.05336 0.05332 2.21221 D78 -0.97310 0.00013 0.00000 0.06313 0.06300 -0.91009 D79 -0.05057 -0.00006 0.00000 0.04186 0.04226 -0.00830 D80 3.10063 0.00005 0.00000 0.05163 0.05195 -3.13061 D81 -2.20264 -0.00032 0.00000 0.09793 0.09752 -2.10511 D82 0.94856 -0.00020 0.00000 0.10770 0.10721 1.05577 D83 0.02324 0.00008 0.00000 -0.02724 -0.02774 -0.00450 D84 -3.12662 0.00000 0.00000 -0.03556 -0.03590 3.12066 D85 0.01364 -0.00003 0.00000 0.00252 0.00246 0.01610 D86 3.13145 -0.00002 0.00000 0.00480 0.00501 3.13646 Item Value Threshold Converged? Maximum Force 0.003406 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.377449 0.001800 NO RMS Displacement 0.071189 0.001200 NO Predicted change in Energy=-3.817955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540696 0.116655 -1.127486 2 6 0 2.391955 -0.980039 -0.876645 3 6 0 2.748071 -1.307102 0.399689 4 6 0 2.330719 -0.503210 1.564872 5 6 0 1.971109 0.915892 1.158083 6 6 0 1.017910 0.918361 -0.045622 7 1 0 3.350682 -2.206797 0.606677 8 1 0 2.736942 -1.588895 -1.729031 9 1 0 1.203462 0.322038 -2.156968 10 1 0 1.426861 -1.008920 2.015443 11 1 0 3.132116 -0.490562 2.350482 12 1 0 1.510422 1.460038 2.021670 13 1 0 2.904323 1.470146 0.870783 14 1 0 0.855603 1.985551 -0.382447 15 6 0 -0.914363 -0.868756 0.018181 16 6 0 -0.432821 0.435536 0.422486 17 6 0 -1.470351 1.389809 -0.189834 18 8 0 -2.429166 0.680103 -0.877934 19 1 0 -0.451424 -1.823186 0.227270 20 1 0 -0.408059 0.558099 1.540545 21 6 0 -2.100726 -0.712554 -0.775238 22 8 0 -2.897849 -1.444214 -1.351882 23 8 0 -1.554846 2.610480 -0.173204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410780 0.000000 3 C 2.411866 1.364850 0.000000 4 C 2.873528 2.488397 1.475831 0.000000 5 C 2.459239 2.812789 2.473971 1.519423 0.000000 6 C 1.444461 2.486468 2.853848 2.517543 1.535415 7 H 3.417865 2.150427 1.102468 2.204694 3.458101 8 H 2.168355 1.102853 2.147318 3.491923 3.898190 9 H 1.102607 2.178795 3.402412 3.975403 3.454201 10 H 3.340341 3.049002 2.108357 1.129476 2.176275 11 H 3.872672 3.346905 2.149378 1.122310 2.178960 12 H 3.423854 3.889898 3.437974 2.176211 1.119870 13 H 2.772092 3.052775 2.821250 2.169081 1.122777 14 H 2.125372 3.376289 3.877464 3.487398 2.182144 15 C 2.882865 3.427075 3.708250 3.613369 3.579147 16 C 2.529598 3.416277 3.627034 3.134237 2.559438 17 C 3.400958 4.583153 5.041423 4.594632 3.726274 18 O 4.017407 5.098949 5.690789 5.479419 4.854213 19 H 3.093040 3.164543 3.245433 3.357355 3.773278 20 H 3.333303 4.006089 3.839490 2.937324 2.436130 21 C 3.751217 4.501779 5.024417 5.015740 4.792641 22 O 4.710345 5.331354 5.912969 6.060599 5.964627 23 O 4.088056 5.381811 5.847285 5.273859 4.132349 6 7 8 9 10 6 C 0.000000 7 H 3.953977 0.000000 8 H 3.474949 2.492791 0.000000 9 H 2.201775 4.317788 2.487239 0.000000 10 H 2.851253 2.668449 4.009210 4.385244 0.000000 11 H 3.492313 2.456439 4.243221 4.969621 1.813516 12 H 2.193098 4.339867 4.986792 4.341691 2.470380 13 H 2.168599 3.713341 4.018057 3.657644 3.104659 14 H 1.130791 4.977908 4.257862 2.457072 3.878539 15 C 2.632782 4.508580 4.111372 3.261050 3.080590 16 C 1.599020 4.618522 4.332983 3.056776 2.842953 17 C 2.536631 6.067319 5.379880 3.486979 4.360158 18 O 3.554130 6.629095 5.706259 3.867832 5.108168 19 H 3.122418 3.840197 3.748023 3.609047 2.718188 20 H 2.163123 4.758665 5.019037 4.040337 2.459270 21 C 3.594178 5.818960 5.008066 3.727897 4.507727 22 O 4.756180 6.592543 5.649251 4.537462 5.498316 23 O 3.081982 6.919435 6.202805 4.096406 5.175018 11 12 13 14 15 11 H 0.000000 12 H 2.557900 0.000000 13 H 2.466936 1.807651 0.000000 14 H 4.333883 2.546513 2.456314 0.000000 15 C 4.685793 3.913673 4.558482 3.382359 0.000000 16 C 4.157355 2.717202 3.522487 2.170368 1.447938 17 C 5.583162 3.712234 4.502125 2.408749 2.335275 18 O 6.536129 4.953419 5.668182 3.569232 2.344486 19 H 4.373291 4.224722 4.745649 4.072659 1.081188 20 H 3.780017 2.173832 3.500326 2.707833 2.147057 21 C 6.099348 5.057988 5.702989 4.021683 1.435747 22 O 7.139848 6.264853 6.862867 5.176050 2.478395 23 O 6.160606 3.941682 4.719582 2.498917 3.542871 16 17 18 19 20 16 C 0.000000 17 C 1.536893 0.000000 18 O 2.395057 1.377132 0.000000 19 H 2.267219 3.396399 3.376300 0.000000 20 H 1.125029 2.194178 3.154172 2.719759 0.000000 21 C 2.352565 2.271563 1.434542 2.226820 3.137281 22 O 3.571863 3.379319 2.226435 2.936382 4.309808 23 O 2.518763 1.223705 2.233257 4.586428 2.909352 21 22 23 21 C 0.000000 22 O 1.226071 0.000000 23 O 3.420963 4.430969 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171855 0.234601 -1.362429 2 6 0 -2.203048 1.148624 -1.059927 3 6 0 -2.918358 1.033182 0.096714 4 6 0 -2.708126 -0.077237 1.045846 5 6 0 -2.061878 -1.272205 0.365360 6 6 0 -0.839627 -0.841746 -0.458234 7 1 0 -3.673098 1.787593 0.373601 8 1 0 -2.397663 1.978552 -1.759661 9 1 0 -0.555223 0.385604 -2.263930 10 1 0 -2.030613 0.304705 1.864877 11 1 0 -3.675262 -0.380962 1.527490 12 1 0 -1.768540 -2.038460 1.127538 13 1 0 -2.802832 -1.753622 -0.327354 14 1 0 -0.449037 -1.736136 -1.029367 15 6 0 0.742600 0.929506 0.677885 16 6 0 0.359392 -0.458727 0.527927 17 6 0 1.642123 -1.113155 -0.009066 18 8 0 2.637602 -0.172576 -0.153378 19 1 0 0.113235 1.742288 1.012927 20 1 0 0.064283 -0.932159 1.504894 21 6 0 2.103298 1.095841 0.251034 22 8 0 2.912374 2.013322 0.168119 23 8 0 1.888478 -2.269434 -0.324951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4268027 0.5915225 0.4867732 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.0575689263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999713 0.023837 0.001629 -0.001946 Ang= 2.75 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) = -0.253152293399E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001141063 0.000485281 0.002276585 2 6 -0.002448860 0.003562488 -0.001410574 3 6 0.001975174 -0.003333249 0.000775865 4 6 -0.001362588 0.002511217 -0.001448607 5 6 -0.004513214 -0.002557095 -0.002964964 6 6 0.010982859 -0.000175274 0.000737395 7 1 0.000382672 -0.000232788 -0.000318703 8 1 -0.000222996 0.000042342 -0.000092451 9 1 -0.000139761 -0.000304149 0.000082212 10 1 -0.000008727 0.000025921 0.000815678 11 1 0.000175921 0.000145803 -0.000518205 12 1 -0.000547103 -0.000332117 -0.000346038 13 1 -0.000565854 0.000173852 0.000273184 14 1 -0.000006390 -0.000060181 0.000768832 15 6 0.000391533 0.006367175 -0.000440711 16 6 -0.006145279 -0.002339783 0.000587860 17 6 0.000746659 -0.001288680 0.000152825 18 8 -0.000284902 0.001281645 -0.000142913 19 1 -0.000821776 -0.000110161 0.001901026 20 1 0.001678466 0.000927822 -0.000646138 21 6 -0.000955914 -0.006007296 -0.000337380 22 8 0.000580087 0.000127188 -0.000312442 23 8 -0.000031069 0.001090040 0.000607663 ------------------------------------------------------------------- Cartesian Forces: Max 0.010982859 RMS 0.002249530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006591352 RMS 0.000879647 Search for a saddle point. Step number 62 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 55 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00242 0.00038 0.00398 0.00735 0.00850 Eigenvalues --- 0.01057 0.01266 0.01640 0.01868 0.01922 Eigenvalues --- 0.02450 0.02671 0.03035 0.03067 0.03204 Eigenvalues --- 0.03545 0.03673 0.03916 0.04103 0.04280 Eigenvalues --- 0.04518 0.04674 0.05277 0.05789 0.05996 Eigenvalues --- 0.06447 0.06578 0.06757 0.07322 0.08230 Eigenvalues --- 0.09355 0.09688 0.09890 0.10738 0.11995 Eigenvalues --- 0.12237 0.13873 0.14506 0.20069 0.22421 Eigenvalues --- 0.25284 0.26660 0.28171 0.30901 0.33905 Eigenvalues --- 0.35015 0.37755 0.38498 0.39566 0.39607 Eigenvalues --- 0.39671 0.40064 0.40167 0.40613 0.41175 Eigenvalues --- 0.43204 0.43981 0.45723 0.50964 0.57470 Eigenvalues --- 0.61831 0.93010 0.94211 Eigenvectors required to have negative eigenvalues: R8 D28 D27 D31 D34 1 -0.39536 0.27485 0.25587 0.23154 0.22033 D30 D56 D33 D57 D58 1 0.21256 0.20328 0.20134 0.19649 0.19495 RFO step: Lambda0=1.042472552D-03 Lambda=-2.27858732D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.05385929 RMS(Int)= 0.00230646 Iteration 2 RMS(Cart)= 0.00337111 RMS(Int)= 0.00040002 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00040002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66599 -0.00257 0.00000 0.01071 0.01099 2.67698 R2 2.72964 -0.00243 0.00000 -0.03626 -0.03661 2.69302 R3 2.08362 -0.00009 0.00000 0.00065 0.00065 2.08428 R4 2.57919 0.00125 0.00000 -0.00842 -0.00777 2.57142 R5 2.08409 -0.00002 0.00000 -0.00068 -0.00068 2.08341 R6 2.78892 0.00033 0.00000 0.00739 0.00709 2.79601 R7 2.08336 0.00034 0.00000 -0.00052 -0.00052 2.08284 R8 7.00758 0.00099 0.00000 0.22866 0.22834 7.23592 R9 2.87129 -0.00250 0.00000 0.00171 0.00176 2.87306 R10 2.13440 0.00032 0.00000 -0.00205 -0.00205 2.13235 R11 2.12086 -0.00024 0.00000 0.00000 0.00000 2.12086 R12 2.90151 -0.00659 0.00000 -0.01694 -0.01669 2.88483 R13 2.11625 -0.00020 0.00000 0.00088 0.00088 2.11713 R14 2.12174 -0.00045 0.00000 0.00163 0.00163 2.12337 R15 2.13688 -0.00028 0.00000 -0.00662 -0.00662 2.13026 R16 3.02171 0.00407 0.00000 0.12985 0.12976 3.15147 R17 2.73621 -0.00114 0.00000 -0.03007 -0.02956 2.70664 R18 2.04315 0.00011 0.00000 0.00267 0.00267 2.04582 R19 2.71317 0.00005 0.00000 0.01151 0.01140 2.72457 R20 2.90431 -0.00070 0.00000 -0.00994 -0.00976 2.89454 R21 2.12600 -0.00050 0.00000 -0.00981 -0.00981 2.11618 R22 2.60240 0.00052 0.00000 0.00813 0.00811 2.61052 R23 2.31247 0.00110 0.00000 -0.00150 -0.00150 2.31097 R24 2.71089 0.00146 0.00000 0.00156 0.00138 2.71227 R25 2.31694 -0.00031 0.00000 -0.00299 -0.00299 2.31395 A1 2.11375 0.00043 0.00000 0.00913 0.00844 2.12219 A2 2.08905 -0.00035 0.00000 -0.01215 -0.01182 2.07723 A3 2.07741 -0.00008 0.00000 0.00239 0.00270 2.08011 A4 2.10597 -0.00047 0.00000 -0.00458 -0.00422 2.10176 A5 2.07201 0.00005 0.00000 -0.00302 -0.00323 2.06878 A6 2.10465 0.00043 0.00000 0.00789 0.00770 2.11234 A7 2.13411 -0.00143 0.00000 -0.00024 -0.00081 2.13330 A8 2.11035 0.00061 0.00000 0.00653 0.00693 2.11728 A9 1.17859 0.00063 0.00000 -0.03394 -0.03335 1.14523 A10 2.03853 0.00081 0.00000 -0.00640 -0.00624 2.03228 A11 1.30523 -0.00156 0.00000 0.00471 0.00399 1.30921 A12 2.28581 0.00002 0.00000 0.03337 0.03364 2.31946 A13 1.94367 0.00019 0.00000 0.00864 0.00827 1.95194 A14 1.87273 0.00005 0.00000 -0.00104 -0.00103 1.87170 A15 1.93570 -0.00001 0.00000 -0.00080 -0.00062 1.93508 A16 1.91302 -0.00004 0.00000 0.00432 0.00427 1.91728 A17 1.92397 -0.00016 0.00000 -0.01061 -0.01036 1.91361 A18 1.87258 -0.00003 0.00000 -0.00045 -0.00050 1.87209 A19 1.93726 0.00093 0.00000 0.00957 0.00924 1.94650 A20 1.92274 -0.00004 0.00000 -0.00140 -0.00152 1.92122 A21 1.91011 -0.00021 0.00000 -0.00315 -0.00289 1.90723 A22 1.92664 -0.00033 0.00000 0.00507 0.00520 1.93185 A23 1.89083 -0.00058 0.00000 -0.00662 -0.00657 1.88427 A24 1.87484 0.00020 0.00000 -0.00411 -0.00415 1.87069 A25 1.94077 0.00118 0.00000 0.02819 0.02761 1.96837 A26 1.93121 -0.00017 0.00000 0.03042 0.02974 1.96095 A27 1.96063 0.00028 0.00000 -0.01625 -0.01617 1.94445 A28 1.90090 -0.00013 0.00000 0.01269 0.01133 1.91223 A29 1.91054 -0.00134 0.00000 -0.01877 -0.01881 1.89173 A30 1.81517 0.00006 0.00000 -0.04003 -0.03951 1.77565 A31 1.31738 -0.00055 0.00000 -0.03431 -0.03465 1.28274 A32 0.99186 0.00043 0.00000 0.03587 0.03643 1.02829 A33 2.65903 -0.00037 0.00000 -0.00304 -0.00424 2.65479 A34 2.21278 -0.00034 0.00000 0.00430 0.00422 2.21700 A35 1.90827 0.00094 0.00000 0.00780 0.00812 1.91640 A36 2.16122 -0.00059 0.00000 -0.01245 -0.01272 2.14850 A37 2.08516 0.00051 0.00000 -0.00638 -0.00659 2.07857 A38 1.88426 -0.00004 0.00000 -0.02119 -0.02033 1.86393 A39 1.81117 -0.00104 0.00000 -0.04740 -0.04735 1.76382 A40 1.79625 0.00005 0.00000 0.00517 0.00452 1.80078 A41 1.96379 0.00037 0.00000 0.03693 0.03637 2.00016 A42 1.92108 0.00016 0.00000 0.03768 0.03645 1.95752 A43 1.92741 0.00018 0.00000 -0.00146 -0.00114 1.92627 A44 2.29237 -0.00051 0.00000 0.00860 0.00845 2.30082 A45 2.06325 0.00033 0.00000 -0.00717 -0.00733 2.05592 A46 1.88087 -0.00021 0.00000 -0.00145 -0.00148 1.87939 A47 1.91173 -0.00096 0.00000 -0.01041 -0.01051 1.90122 A48 2.39234 0.00036 0.00000 0.00188 0.00192 2.39427 A49 1.97883 0.00060 0.00000 0.00853 0.00858 1.98741 D1 -0.00525 -0.00016 0.00000 0.00656 0.00625 0.00100 D2 3.10078 0.00024 0.00000 0.01601 0.01556 3.11634 D3 -3.06326 -0.00005 0.00000 0.01527 0.01518 -3.04809 D4 0.04277 0.00036 0.00000 0.02471 0.02449 0.06725 D5 0.49601 -0.00034 0.00000 -0.04462 -0.04500 0.45101 D6 2.61096 0.00018 0.00000 0.01123 0.01173 2.62269 D7 -1.65209 0.00032 0.00000 -0.02921 -0.02883 -1.68092 D8 -2.72862 -0.00047 0.00000 -0.05396 -0.05462 -2.78324 D9 -0.61367 0.00005 0.00000 0.00189 0.00211 -0.61156 D10 1.40646 0.00019 0.00000 -0.03855 -0.03845 1.36801 D11 -0.05858 0.00080 0.00000 0.02535 0.02534 -0.03325 D12 3.06089 0.00075 0.00000 0.01917 0.01917 3.08006 D13 0.87223 0.00050 0.00000 -0.00434 -0.00522 0.86702 D14 3.11924 0.00040 0.00000 0.01596 0.01602 3.13526 D15 -0.04447 0.00035 0.00000 0.00978 0.00986 -0.03462 D16 -2.23313 0.00010 0.00000 -0.01373 -0.01453 -2.24766 D17 -0.38260 0.00016 0.00000 -0.00692 -0.00661 -0.38921 D18 1.71093 0.00025 0.00000 0.00276 0.00285 1.71377 D19 -2.53219 0.00024 0.00000 0.00117 0.00131 -2.53088 D20 2.78025 0.00021 0.00000 -0.00113 -0.00088 2.77937 D21 -1.40941 0.00030 0.00000 0.00855 0.00858 -1.40083 D22 0.63066 0.00029 0.00000 0.00696 0.00704 0.63770 D23 -1.25852 -0.00039 0.00000 0.03797 0.03811 -1.22041 D24 0.83501 -0.00029 0.00000 0.04765 0.04757 0.88258 D25 2.87507 -0.00031 0.00000 0.04606 0.04603 2.92111 D26 -1.61128 0.00096 0.00000 -0.07067 -0.07149 -1.68277 D27 1.96206 0.00147 0.00000 -0.08063 -0.08045 1.88161 D28 0.20467 0.00187 0.00000 -0.11971 -0.11991 0.08476 D29 0.75097 -0.00013 0.00000 -0.04772 -0.04828 0.70269 D30 -1.95888 0.00038 0.00000 -0.05768 -0.05724 -2.01611 D31 2.56691 0.00079 0.00000 -0.09675 -0.09670 2.47022 D32 2.71440 -0.00033 0.00000 -0.05013 -0.05061 2.66380 D33 0.00456 0.00017 0.00000 -0.06009 -0.05956 -0.05501 D34 -1.75284 0.00058 0.00000 -0.09916 -0.09902 -1.85186 D35 0.85119 -0.00044 0.00000 -0.04049 -0.04059 0.81059 D36 2.99061 -0.00025 0.00000 -0.02849 -0.02866 2.96195 D37 -1.23494 -0.00016 0.00000 -0.03623 -0.03634 -1.27128 D38 -1.21835 -0.00059 0.00000 -0.04730 -0.04726 -1.26561 D39 0.92107 -0.00040 0.00000 -0.03531 -0.03533 0.88574 D40 2.97871 -0.00031 0.00000 -0.04305 -0.04301 2.93571 D41 3.00746 -0.00044 0.00000 -0.04302 -0.04303 2.96444 D42 -1.13630 -0.00025 0.00000 -0.03103 -0.03110 -1.16740 D43 0.92134 -0.00016 0.00000 -0.03877 -0.03878 0.88256 D44 -0.91167 0.00047 0.00000 0.06166 0.06186 -0.84981 D45 -3.04428 0.00000 0.00000 -0.00333 -0.00367 -3.04795 D46 1.26491 0.00069 0.00000 0.04711 0.04661 1.31152 D47 -3.04883 0.00011 0.00000 0.05338 0.05373 -2.99510 D48 1.10175 -0.00036 0.00000 -0.01161 -0.01181 1.08994 D49 -0.87225 0.00034 0.00000 0.03883 0.03848 -0.83377 D50 1.18595 0.00040 0.00000 0.05937 0.05969 1.24564 D51 -0.94666 -0.00007 0.00000 -0.00562 -0.00584 -0.95250 D52 -2.92066 0.00062 0.00000 0.04482 0.04444 -2.87621 D53 0.27193 0.00061 0.00000 -0.07479 -0.07527 0.19667 D54 -1.76912 0.00024 0.00000 -0.06054 -0.06111 -1.83022 D55 2.47553 0.00057 0.00000 -0.07108 -0.07183 2.40370 D56 -1.89305 -0.00013 0.00000 -0.08593 -0.08588 -1.97893 D57 2.34909 -0.00050 0.00000 -0.07168 -0.07172 2.27736 D58 0.31055 -0.00017 0.00000 -0.08222 -0.08244 0.22810 D59 2.36100 0.00060 0.00000 -0.07137 -0.07144 2.28956 D60 0.31996 0.00022 0.00000 -0.05712 -0.05729 0.26267 D61 -1.71858 0.00056 0.00000 -0.06766 -0.06801 -1.78659 D62 0.57582 -0.00052 0.00000 0.03082 0.02927 0.60509 D63 2.66214 -0.00023 0.00000 0.00383 0.00291 2.66505 D64 -1.55392 0.00018 0.00000 0.06952 0.06898 -1.48493 D65 1.02845 0.00003 0.00000 0.03328 0.03238 1.06083 D66 3.11477 0.00032 0.00000 0.00628 0.00602 3.12080 D67 -1.10128 0.00073 0.00000 0.07198 0.07209 -1.02919 D68 -2.06844 -0.00008 0.00000 0.04212 0.04129 -2.02715 D69 0.01788 0.00021 0.00000 0.01512 0.01493 0.03281 D70 2.08501 0.00062 0.00000 0.08082 0.08100 2.16601 D71 -1.69012 -0.00054 0.00000 0.04737 0.04753 -1.64260 D72 1.48009 -0.00055 0.00000 0.04772 0.04774 1.52783 D73 -0.02191 -0.00013 0.00000 -0.01525 -0.01509 -0.03699 D74 -3.13488 -0.00014 0.00000 -0.01489 -0.01487 3.13343 D75 -3.12040 -0.00024 0.00000 -0.00723 -0.00710 -3.12750 D76 0.04981 -0.00024 0.00000 -0.00687 -0.00688 0.04293 D77 2.21221 0.00040 0.00000 -0.02616 -0.02586 2.18634 D78 -0.91009 0.00036 0.00000 -0.02435 -0.02411 -0.93421 D79 -0.00830 -0.00022 0.00000 -0.01032 -0.01005 -0.01836 D80 -3.13061 -0.00025 0.00000 -0.00851 -0.00830 -3.13891 D81 -2.10511 -0.00076 0.00000 -0.07426 -0.07479 -2.17990 D82 1.05577 -0.00079 0.00000 -0.07245 -0.07304 0.98273 D83 -0.00450 0.00015 0.00000 0.00144 0.00121 -0.00329 D84 3.12066 0.00016 0.00000 0.00009 -0.00008 3.12058 D85 0.01610 -0.00003 0.00000 0.00812 0.00805 0.02414 D86 3.13646 -0.00002 0.00000 0.00782 0.00785 -3.13888 Item Value Threshold Converged? Maximum Force 0.006591 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.195487 0.001800 NO RMS Displacement 0.055484 0.001200 NO Predicted change in Energy=-6.185080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538616 0.066897 -1.115681 2 6 0 2.415658 -1.014667 -0.855371 3 6 0 2.805979 -1.294174 0.417865 4 6 0 2.377545 -0.474170 1.572509 5 6 0 1.962434 0.925758 1.148989 6 6 0 1.039831 0.892705 -0.066811 7 1 0 3.441341 -2.165994 0.643864 8 1 0 2.751670 -1.635714 -1.702063 9 1 0 1.166401 0.218591 -2.142789 10 1 0 1.504762 -1.003686 2.053269 11 1 0 3.192508 -0.409600 2.341432 12 1 0 1.470918 1.456515 2.004477 13 1 0 2.877607 1.516629 0.873506 14 1 0 0.832354 1.945611 -0.411941 15 6 0 -0.974067 -0.867243 -0.019016 16 6 0 -0.471510 0.395517 0.433023 17 6 0 -1.478820 1.397395 -0.139470 18 8 0 -2.447893 0.739576 -0.871939 19 1 0 -0.538271 -1.842702 0.155867 20 1 0 -0.370774 0.486265 1.544621 21 6 0 -2.148049 -0.663421 -0.830777 22 8 0 -2.941860 -1.358216 -1.452467 23 8 0 -1.545115 2.616599 -0.071206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416597 0.000000 3 C 2.410496 1.360737 0.000000 4 C 2.867564 2.487607 1.479582 0.000000 5 C 2.458861 2.826326 2.484795 1.520357 0.000000 6 C 1.425087 2.480483 2.852478 2.518967 1.526584 7 H 3.420843 2.150647 1.102193 2.203704 3.464281 8 H 2.171228 1.102494 2.147952 3.494564 3.913123 9 H 1.102953 2.176927 3.396119 3.968655 3.459705 10 H 3.345077 3.047956 2.109998 1.128391 2.179435 11 H 3.861870 3.345019 2.152205 1.122309 2.172138 12 H 3.416286 3.895896 3.444708 2.176262 1.120335 13 H 2.802050 3.099980 2.848394 2.168397 1.123638 14 H 2.126881 3.386256 3.883295 3.490129 2.180295 15 C 2.896354 3.494490 3.829084 3.731053 3.633472 16 C 2.558726 3.461837 3.687440 3.189341 2.591880 17 C 3.439205 4.636542 5.090646 4.615754 3.704700 18 O 4.050205 5.170278 5.779525 5.543767 4.854874 19 H 3.094651 3.230161 3.399050 3.518769 3.860594 20 H 3.301340 3.972022 3.811994 2.911438 2.406977 21 C 3.769089 4.577270 5.147752 5.127631 4.831256 22 O 4.713707 5.401625 6.044824 6.182886 6.003017 23 O 4.135372 5.430353 5.870720 5.257558 4.080529 6 7 8 9 10 6 C 0.000000 7 H 3.953220 0.000000 8 H 3.463719 2.502043 0.000000 9 H 2.186352 4.315904 2.479065 0.000000 10 H 2.882221 2.662277 4.007089 4.383531 0.000000 11 H 3.482765 2.455315 4.248241 4.960642 1.812308 12 H 2.189510 4.342396 4.994062 4.338779 2.460918 13 H 2.156595 3.732592 4.072676 3.702859 3.102987 14 H 1.127286 4.982653 4.263107 2.467797 3.902274 15 C 2.674973 4.649945 4.159846 3.204848 3.233817 16 C 1.667687 4.681473 4.367309 3.057591 2.913523 17 C 2.569746 6.125303 5.434934 3.521372 4.413056 18 O 3.582722 6.739664 5.776380 3.866472 5.217211 19 H 3.165824 4.022434 3.783975 3.526847 2.911712 20 H 2.179842 4.730545 4.979299 4.003941 2.448737 21 C 3.628739 5.972736 5.070675 3.672179 4.666533 22 O 4.779179 6.767006 5.705751 4.454287 5.673476 23 O 3.107052 6.946169 6.261328 4.170638 5.188603 11 12 13 14 15 11 H 0.000000 12 H 2.561210 0.000000 13 H 2.442197 1.805958 0.000000 14 H 4.324166 2.546774 2.453459 0.000000 15 C 4.810561 3.933487 4.616799 3.365961 0.000000 16 C 4.208950 2.714445 3.559143 2.194725 1.432293 17 C 5.589402 3.647048 4.474237 2.390881 2.323332 18 O 6.592457 4.913741 5.657857 3.525073 2.341262 19 H 4.555128 4.282410 4.844413 4.068456 1.082599 20 H 3.759583 2.131826 3.473331 2.721277 2.154275 21 C 6.216823 5.062580 5.737109 3.983124 1.441782 22 O 7.274889 6.272622 6.895004 5.122759 2.483556 23 O 6.117497 3.840665 4.654341 2.493730 3.530718 16 17 18 19 20 16 C 0.000000 17 C 1.531726 0.000000 18 O 2.393198 1.381426 0.000000 19 H 2.256301 3.386751 3.372121 0.000000 20 H 1.119836 2.212259 3.196616 2.716759 0.000000 21 C 2.351452 2.274364 1.435270 2.226107 3.181666 22 O 3.568373 3.384943 2.231983 2.932354 4.358340 23 O 2.517951 1.222911 2.231456 4.577188 2.920324 21 22 23 21 C 0.000000 22 O 1.224490 0.000000 23 O 3.420381 4.433726 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182909 0.347620 -1.323391 2 6 0 -2.242300 1.224714 -0.984062 3 6 0 -2.985323 1.007179 0.134956 4 6 0 -2.758845 -0.157930 1.018353 5 6 0 -2.052970 -1.290807 0.290469 6 6 0 -0.860961 -0.781675 -0.515979 7 1 0 -3.775075 1.711199 0.443949 8 1 0 -2.432053 2.096582 -1.631621 9 1 0 -0.539256 0.594104 -2.184473 10 1 0 -2.125374 0.195761 1.882577 11 1 0 -3.727595 -0.529909 1.445824 12 1 0 -1.729830 -2.075541 1.021853 13 1 0 -2.771452 -1.777815 -0.423091 14 1 0 -0.423202 -1.628300 -1.117949 15 6 0 0.799497 0.920614 0.708999 16 6 0 0.382105 -0.439263 0.541716 17 6 0 1.635573 -1.123639 -0.012024 18 8 0 2.657535 -0.206381 -0.162258 19 1 0 0.198863 1.747712 1.065607 20 1 0 0.010387 -0.931167 1.476536 21 6 0 2.160535 1.072743 0.258257 22 8 0 2.981077 1.977163 0.168200 23 8 0 1.854910 -2.280779 -0.341314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4396410 0.5790451 0.4765550 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.7698151540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.017041 -0.000728 0.002660 Ang= -1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.256808953529E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191111 -0.000887240 -0.001165506 2 6 -0.001186201 0.002498538 0.000511011 3 6 0.001755316 -0.001736388 0.001682288 4 6 -0.001261235 0.002148318 -0.002011161 5 6 -0.002249808 -0.003557700 -0.001973140 6 6 0.003227982 0.001340226 0.003414759 7 1 0.000276407 -0.000170814 -0.000625611 8 1 -0.000210958 0.000020360 0.000151379 9 1 -0.000011359 -0.000125638 -0.000207526 10 1 0.000108628 0.000392431 0.000745756 11 1 0.000340226 -0.000389770 -0.000552418 12 1 -0.000391673 -0.000410559 -0.000341639 13 1 -0.000327309 0.000142220 0.000360536 14 1 -0.000475042 -0.000131243 0.000158808 15 6 0.000804626 0.002141279 -0.000783604 16 6 -0.001890916 -0.001357097 -0.000662856 17 6 -0.000779358 -0.000629395 -0.000809920 18 8 0.000536303 -0.000439120 -0.000017623 19 1 -0.000785275 -0.000239515 0.001973040 20 1 0.001501604 0.000857920 -0.000556488 21 6 -0.000057313 -0.001803179 -0.000488209 22 8 0.000729143 0.000699612 0.000233548 23 8 0.000155100 0.001636753 0.000964577 ------------------------------------------------------------------- Cartesian Forces: Max 0.003557700 RMS 0.001248504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003595743 RMS 0.000536662 Search for a saddle point. Step number 63 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 54 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00696 0.00055 0.00325 0.00727 0.00922 Eigenvalues --- 0.01061 0.01294 0.01645 0.01923 0.01929 Eigenvalues --- 0.02427 0.02673 0.03008 0.03064 0.03219 Eigenvalues --- 0.03559 0.03685 0.03943 0.04118 0.04252 Eigenvalues --- 0.04535 0.04646 0.05285 0.05797 0.05982 Eigenvalues --- 0.06442 0.06626 0.06763 0.07273 0.08244 Eigenvalues --- 0.09516 0.09714 0.09888 0.10740 0.11969 Eigenvalues --- 0.12487 0.13876 0.14579 0.19939 0.22499 Eigenvalues --- 0.25459 0.26792 0.28209 0.30890 0.33976 Eigenvalues --- 0.34986 0.37756 0.38490 0.39558 0.39607 Eigenvalues --- 0.39671 0.40060 0.40158 0.40614 0.41123 Eigenvalues --- 0.43208 0.43993 0.45710 0.50947 0.57394 Eigenvalues --- 0.61583 0.93113 0.94204 Eigenvectors required to have negative eigenvalues: R8 D28 D27 D31 D34 1 -0.28189 0.27142 0.24817 0.23640 0.21678 D30 R16 D60 D33 D57 1 0.21315 0.19895 0.19544 0.19354 0.19231 RFO step: Lambda0=3.764308433D-04 Lambda=-8.57801524D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05690904 RMS(Int)= 0.00163665 Iteration 2 RMS(Cart)= 0.00191887 RMS(Int)= 0.00039685 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00039684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67698 -0.00096 0.00000 0.00749 0.00755 2.68453 R2 2.69302 0.00052 0.00000 -0.01568 -0.01600 2.67703 R3 2.08428 0.00018 0.00000 0.00011 0.00011 2.08439 R4 2.57142 0.00046 0.00000 -0.00310 -0.00272 2.56870 R5 2.08341 -0.00019 0.00000 -0.00023 -0.00023 2.08318 R6 2.79601 -0.00072 0.00000 0.00097 0.00059 2.79659 R7 2.08284 0.00017 0.00000 -0.00050 -0.00050 2.08235 R8 7.23592 0.00012 0.00000 0.16444 0.16462 7.40054 R9 2.87306 -0.00214 0.00000 -0.00338 -0.00357 2.86949 R10 2.13235 0.00005 0.00000 -0.00149 -0.00149 2.13086 R11 2.12086 -0.00015 0.00000 0.00069 0.00069 2.12154 R12 2.88483 -0.00360 0.00000 -0.01261 -0.01251 2.87232 R13 2.11713 -0.00028 0.00000 0.00091 0.00091 2.11803 R14 2.12337 -0.00028 0.00000 0.00160 0.00160 2.12497 R15 2.13026 -0.00008 0.00000 -0.00467 -0.00467 2.12559 R16 3.15147 -0.00051 0.00000 0.07341 0.07304 3.22451 R17 2.70664 -0.00101 0.00000 -0.02085 -0.02003 2.68661 R18 2.04582 0.00022 0.00000 0.00203 0.00203 2.04784 R19 2.72457 -0.00056 0.00000 0.00772 0.00806 2.73263 R20 2.89454 0.00032 0.00000 -0.00133 -0.00139 2.89315 R21 2.11618 -0.00035 0.00000 -0.00673 -0.00673 2.10946 R22 2.61052 -0.00009 0.00000 0.00377 0.00326 2.61378 R23 2.31097 0.00168 0.00000 -0.00076 -0.00076 2.31021 R24 2.71227 0.00011 0.00000 -0.00372 -0.00400 2.70827 R25 2.31395 -0.00099 0.00000 -0.00243 -0.00243 2.31152 A1 2.12219 -0.00068 0.00000 -0.00331 -0.00383 2.11837 A2 2.07723 0.00019 0.00000 -0.00402 -0.00377 2.07346 A3 2.08011 0.00049 0.00000 0.00726 0.00751 2.08762 A4 2.10176 0.00074 0.00000 0.00740 0.00760 2.10936 A5 2.06878 -0.00040 0.00000 -0.00648 -0.00659 2.06219 A6 2.11234 -0.00034 0.00000 -0.00106 -0.00117 2.11117 A7 2.13330 -0.00126 0.00000 -0.00558 -0.00565 2.12765 A8 2.11728 0.00041 0.00000 0.00145 0.00168 2.11896 A9 1.14523 -0.00005 0.00000 -0.02888 -0.02832 1.11692 A10 2.03228 0.00085 0.00000 0.00422 0.00406 2.03634 A11 1.30921 -0.00112 0.00000 0.01023 0.00961 1.31882 A12 2.31946 0.00038 0.00000 0.02338 0.02329 2.34274 A13 1.95194 0.00043 0.00000 0.00171 0.00148 1.95343 A14 1.87170 0.00039 0.00000 0.00736 0.00732 1.87903 A15 1.93508 -0.00068 0.00000 -0.00781 -0.00764 1.92744 A16 1.91728 -0.00050 0.00000 -0.00006 -0.00002 1.91726 A17 1.91361 0.00035 0.00000 0.00238 0.00244 1.91605 A18 1.87209 -0.00002 0.00000 -0.00370 -0.00372 1.86837 A19 1.94650 0.00116 0.00000 0.01333 0.01340 1.95991 A20 1.92122 -0.00021 0.00000 -0.00410 -0.00431 1.91691 A21 1.90723 -0.00036 0.00000 -0.00108 -0.00095 1.90628 A22 1.93185 -0.00052 0.00000 0.00139 0.00146 1.93330 A23 1.88427 -0.00034 0.00000 -0.00665 -0.00677 1.87749 A24 1.87069 0.00021 0.00000 -0.00366 -0.00366 1.86703 A25 1.96837 0.00008 0.00000 0.01133 0.01130 1.97967 A26 1.96095 -0.00005 0.00000 0.01205 0.01175 1.97270 A27 1.94445 0.00030 0.00000 -0.01435 -0.01467 1.92979 A28 1.91223 0.00048 0.00000 0.01576 0.01527 1.92750 A29 1.89173 -0.00050 0.00000 -0.00487 -0.00486 1.88687 A30 1.77565 -0.00036 0.00000 -0.02355 -0.02315 1.75250 A31 1.28274 -0.00008 0.00000 -0.03130 -0.03218 1.25056 A32 1.02829 0.00020 0.00000 0.05676 0.05814 1.08643 A33 2.65479 -0.00030 0.00000 -0.02943 -0.03100 2.62379 A34 2.21700 -0.00005 0.00000 0.00312 0.00241 2.21940 A35 1.91640 0.00013 0.00000 -0.00229 -0.00353 1.91287 A36 2.14850 -0.00007 0.00000 0.00046 0.00210 2.15061 A37 2.07857 0.00021 0.00000 -0.00458 -0.00452 2.07405 A38 1.86393 -0.00026 0.00000 -0.02227 -0.02196 1.84197 A39 1.76382 -0.00057 0.00000 -0.03421 -0.03419 1.72963 A40 1.80078 0.00037 0.00000 0.00746 0.00717 1.80794 A41 2.00016 0.00020 0.00000 0.02948 0.02909 2.02924 A42 1.95752 0.00001 0.00000 0.02383 0.02279 1.98031 A43 1.92627 -0.00059 0.00000 -0.00506 -0.00513 1.92115 A44 2.30082 -0.00050 0.00000 0.00360 0.00363 2.30445 A45 2.05592 0.00109 0.00000 0.00154 0.00157 2.05748 A46 1.87939 0.00017 0.00000 -0.00106 -0.00148 1.87791 A47 1.90122 -0.00008 0.00000 -0.00051 0.00003 1.90125 A48 2.39427 0.00021 0.00000 0.00009 -0.00018 2.39409 A49 1.98741 -0.00013 0.00000 0.00040 0.00013 1.98753 D1 0.00100 -0.00009 0.00000 0.01532 0.01520 0.01619 D2 3.11634 0.00000 0.00000 0.00914 0.00896 3.12530 D3 -3.04809 -0.00015 0.00000 0.01577 0.01581 -3.03227 D4 0.06725 -0.00006 0.00000 0.00958 0.00957 0.07683 D5 0.45101 -0.00049 0.00000 -0.03152 -0.03149 0.41952 D6 2.62269 0.00017 0.00000 0.00803 0.00822 2.63091 D7 -1.68092 -0.00013 0.00000 -0.02273 -0.02239 -1.70331 D8 -2.78324 -0.00045 0.00000 -0.03254 -0.03270 -2.81594 D9 -0.61156 0.00021 0.00000 0.00700 0.00701 -0.60455 D10 1.36801 -0.00008 0.00000 -0.02376 -0.02360 1.34441 D11 -0.03325 0.00037 0.00000 -0.00001 -0.00001 -0.03326 D12 3.08006 0.00025 0.00000 0.00396 0.00400 3.08406 D13 0.86702 -0.00012 0.00000 -0.01123 -0.01167 0.85534 D14 3.13526 0.00028 0.00000 0.00641 0.00648 -3.14145 D15 -0.03462 0.00017 0.00000 0.01038 0.01049 -0.02413 D16 -2.24766 -0.00021 0.00000 -0.00481 -0.00518 -2.25284 D17 -0.38921 0.00017 0.00000 0.00624 0.00636 -0.38285 D18 1.71377 0.00006 0.00000 0.01195 0.01201 1.72579 D19 -2.53088 -0.00010 0.00000 0.00759 0.00767 -2.52321 D20 2.77937 0.00029 0.00000 0.00249 0.00256 2.78192 D21 -1.40083 0.00018 0.00000 0.00820 0.00821 -1.39262 D22 0.63770 0.00002 0.00000 0.00384 0.00386 0.64156 D23 -1.22041 0.00030 0.00000 0.03334 0.03325 -1.18716 D24 0.88258 0.00019 0.00000 0.03905 0.03890 0.92148 D25 2.92111 0.00003 0.00000 0.03469 0.03456 2.95566 D26 -1.68277 0.00054 0.00000 -0.05951 -0.05981 -1.74258 D27 1.88161 0.00091 0.00000 -0.01648 -0.01725 1.86436 D28 0.08476 0.00064 0.00000 -0.12505 -0.12437 -0.03961 D29 0.70269 -0.00013 0.00000 -0.05186 -0.05200 0.65069 D30 -2.01611 0.00024 0.00000 -0.00883 -0.00945 -2.02556 D31 2.47022 -0.00003 0.00000 -0.11740 -0.11657 2.35365 D32 2.66380 0.00007 0.00000 -0.03476 -0.03483 2.62897 D33 -0.05501 0.00044 0.00000 0.00827 0.00772 -0.04729 D34 -1.85186 0.00017 0.00000 -0.10030 -0.09940 -1.95126 D35 0.81059 0.00009 0.00000 -0.02033 -0.02050 0.79010 D36 2.96195 0.00009 0.00000 -0.01219 -0.01233 2.94961 D37 -1.27128 0.00001 0.00000 -0.01967 -0.01982 -1.29110 D38 -1.26561 -0.00035 0.00000 -0.03058 -0.03060 -1.29621 D39 0.88574 -0.00035 0.00000 -0.02243 -0.02244 0.86330 D40 2.93571 -0.00042 0.00000 -0.02991 -0.02993 2.90578 D41 2.96444 -0.00024 0.00000 -0.02745 -0.02751 2.93692 D42 -1.16740 -0.00024 0.00000 -0.01930 -0.01935 -1.18675 D43 0.88256 -0.00031 0.00000 -0.02679 -0.02684 0.85573 D44 -0.84981 0.00033 0.00000 0.03078 0.03089 -0.81892 D45 -3.04795 -0.00002 0.00000 -0.00571 -0.00594 -3.05389 D46 1.31152 0.00041 0.00000 0.01657 0.01621 1.32773 D47 -2.99510 0.00015 0.00000 0.02566 0.02584 -2.96926 D48 1.08994 -0.00021 0.00000 -0.01083 -0.01099 1.07895 D49 -0.83377 0.00023 0.00000 0.01145 0.01116 -0.82261 D50 1.24564 0.00038 0.00000 0.03321 0.03340 1.27904 D51 -0.95250 0.00002 0.00000 -0.00328 -0.00343 -0.95593 D52 -2.87621 0.00046 0.00000 0.01900 0.01872 -2.85749 D53 0.19667 0.00049 0.00000 -0.07337 -0.07367 0.12300 D54 -1.83022 0.00008 0.00000 -0.06315 -0.06364 -1.89386 D55 2.40370 0.00042 0.00000 -0.06612 -0.06663 2.33707 D56 -1.97893 0.00054 0.00000 -0.07461 -0.07477 -2.05370 D57 2.27736 0.00013 0.00000 -0.06438 -0.06474 2.21263 D58 0.22810 0.00047 0.00000 -0.06736 -0.06773 0.16037 D59 2.28956 0.00036 0.00000 -0.07942 -0.07938 2.21018 D60 0.26267 -0.00005 0.00000 -0.06919 -0.06935 0.19332 D61 -1.78659 0.00029 0.00000 -0.07216 -0.07235 -1.85893 D62 0.60509 -0.00011 0.00000 0.03505 0.03389 0.63898 D63 2.66505 -0.00005 0.00000 0.00971 0.00885 2.67390 D64 -1.48493 0.00034 0.00000 0.06098 0.06037 -1.42456 D65 1.06083 0.00034 0.00000 0.09985 0.09978 1.16062 D66 3.12080 0.00040 0.00000 0.07452 0.07474 -3.08764 D67 -1.02919 0.00078 0.00000 0.12579 0.12627 -0.90292 D68 -2.02715 0.00022 0.00000 0.07294 0.07236 -1.95479 D69 0.03281 0.00028 0.00000 0.04760 0.04732 0.08013 D70 2.16601 0.00067 0.00000 0.09887 0.09884 2.26486 D71 -1.64260 -0.00015 0.00000 0.05499 0.05507 -1.58753 D72 1.52783 -0.00008 0.00000 0.05633 0.05626 1.58409 D73 -0.03699 -0.00020 0.00000 -0.03014 -0.02979 -0.06678 D74 3.13343 -0.00013 0.00000 -0.02879 -0.02859 3.10484 D75 -3.12750 -0.00031 0.00000 -0.05589 -0.05593 3.09975 D76 0.04293 -0.00025 0.00000 -0.05455 -0.05474 -0.01181 D77 2.18634 0.00004 0.00000 -0.06398 -0.06367 2.12268 D78 -0.93421 0.00007 0.00000 -0.06874 -0.06852 -1.00273 D79 -0.01836 -0.00027 0.00000 -0.05131 -0.05117 -0.06953 D80 -3.13891 -0.00024 0.00000 -0.05607 -0.05603 3.08825 D81 -2.17990 -0.00076 0.00000 -0.10515 -0.10549 -2.28539 D82 0.98273 -0.00073 0.00000 -0.10991 -0.11035 0.87239 D83 -0.00329 0.00016 0.00000 0.03441 0.03414 0.03085 D84 3.12058 0.00011 0.00000 0.03847 0.03827 -3.12434 D85 0.02414 0.00002 0.00000 -0.00399 -0.00416 0.01998 D86 -3.13888 -0.00003 0.00000 -0.00499 -0.00506 3.13925 Item Value Threshold Converged? Maximum Force 0.003596 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.289802 0.001800 NO RMS Displacement 0.057003 0.001200 NO Predicted change in Energy=-3.183012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521986 0.019204 -1.109449 2 6 0 2.427346 -1.039248 -0.830012 3 6 0 2.844912 -1.282380 0.440508 4 6 0 2.415644 -0.440616 1.579476 5 6 0 1.957283 0.934509 1.127064 6 6 0 1.039313 0.867305 -0.082527 7 1 0 3.504387 -2.133396 0.675275 8 1 0 2.756807 -1.676535 -1.666998 9 1 0 1.124132 0.121853 -2.133074 10 1 0 1.569418 -0.974409 2.099522 11 1 0 3.247785 -0.337209 2.325963 12 1 0 1.456738 1.467093 1.976792 13 1 0 2.854742 1.547522 0.838526 14 1 0 0.792773 1.902655 -0.446505 15 6 0 -1.019169 -0.874597 -0.048562 16 6 0 -0.498840 0.352175 0.446924 17 6 0 -1.485001 1.399167 -0.077696 18 8 0 -2.430951 0.796729 -0.887239 19 1 0 -0.636595 -1.871074 0.138558 20 1 0 -0.334410 0.409608 1.549529 21 6 0 -2.156752 -0.609882 -0.901132 22 8 0 -2.933971 -1.259085 -1.587204 23 8 0 -1.556313 2.609081 0.082151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420593 0.000000 3 C 2.417979 1.359299 0.000000 4 C 2.870606 2.482766 1.479894 0.000000 5 C 2.455455 2.819011 2.484721 1.518467 0.000000 6 C 1.416622 2.473927 2.855678 2.523331 1.519966 7 H 3.427659 2.150132 1.101931 2.206455 3.465500 8 H 2.170525 1.102373 2.145858 3.490485 3.906863 9 H 1.103011 2.178186 3.399453 3.970819 3.461655 10 H 3.359615 3.053262 2.115197 1.127600 2.177173 11 H 3.861019 3.335589 2.147229 1.122672 2.172560 12 H 3.409622 3.886125 3.441917 2.171800 1.120816 13 H 2.811868 3.107743 2.857772 2.166681 1.124487 14 H 2.125708 3.387285 3.891338 3.497032 2.183921 15 C 2.895139 3.537829 3.916197 3.825806 3.676170 16 C 2.572335 3.482698 3.721893 3.225742 2.614239 17 C 3.465658 4.671007 5.119314 4.620180 3.676504 18 O 4.034803 5.193952 5.824117 5.577203 4.830424 19 H 3.128921 3.319306 3.543815 3.665872 3.946726 20 H 3.266311 3.922843 3.768400 2.878642 2.388694 21 C 3.737948 4.604711 5.221963 5.204698 4.839836 22 O 4.660239 5.418984 6.124348 6.270258 6.008617 23 O 4.195629 5.478311 5.885803 5.226766 4.030062 6 7 8 9 10 6 C 0.000000 7 H 3.956648 0.000000 8 H 3.454195 2.500769 0.000000 9 H 2.183492 4.317243 2.473268 0.000000 10 H 2.904180 2.667553 4.011178 4.394876 0.000000 11 H 3.482675 2.452938 4.240117 4.960206 1.809479 12 H 2.185127 4.341698 4.984956 4.337199 2.447181 13 H 2.146349 3.741370 4.084335 3.722627 3.098759 14 H 1.124816 4.990085 4.261178 2.474989 3.919557 15 C 2.696799 4.750903 4.185742 3.151483 3.365265 16 C 1.706339 4.717630 4.379906 3.056710 2.961181 17 C 2.579741 6.159543 5.475287 3.558607 4.438876 18 O 3.563043 6.801127 5.799819 3.827032 5.297227 19 H 3.218115 4.183851 3.848773 3.497460 3.084782 20 H 2.181791 4.686956 4.924802 3.971362 2.417138 21 C 3.614834 6.070803 5.085997 3.580128 4.798036 22 O 4.751060 6.880093 5.706626 4.321245 5.826963 23 O 3.130204 6.960861 6.326851 4.275315 5.165403 11 12 13 14 15 11 H 0.000000 12 H 2.566179 0.000000 13 H 2.432933 1.804586 0.000000 14 H 4.327892 2.550084 2.455430 0.000000 15 C 4.912641 3.964301 4.654113 3.339853 0.000000 16 C 4.247732 2.721731 3.581720 2.206914 1.421695 17 C 5.584966 3.588783 4.437887 2.361732 2.321174 18 O 6.622576 4.875057 5.610748 3.436527 2.343040 19 H 4.714434 4.347931 4.936212 4.077551 1.083671 20 H 3.740682 2.123450 3.459923 2.735669 2.161474 21 C 6.300596 5.064936 5.726768 3.901183 1.446045 22 O 7.374064 6.277932 6.875347 5.018607 2.486306 23 O 6.065861 3.737951 4.599611 2.509327 3.527269 16 17 18 19 20 16 C 0.000000 17 C 1.530991 0.000000 18 O 2.389701 1.383152 0.000000 19 H 2.248756 3.385415 3.374781 0.000000 20 H 1.116277 2.225073 3.237774 2.698827 0.000000 21 C 2.343391 2.272790 1.433155 2.232138 3.219632 22 O 3.558609 3.382962 2.229205 2.937809 4.402425 23 O 2.518916 1.222510 2.233680 4.573932 2.912718 21 22 23 21 C 0.000000 22 O 1.223204 0.000000 23 O 3.418932 4.432539 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168947 0.472985 -1.276089 2 6 0 -2.262972 1.294094 -0.892720 3 6 0 -3.033043 0.973211 0.180462 4 6 0 -2.800033 -0.256100 0.970769 5 6 0 -2.039076 -1.304038 0.177982 6 6 0 -0.854473 -0.713883 -0.569501 7 1 0 -3.850106 1.630946 0.518167 8 1 0 -2.450333 2.214097 -1.470403 9 1 0 -0.503855 0.817768 -2.085663 10 1 0 -2.210651 0.033168 1.887521 11 1 0 -3.774986 -0.683401 1.327523 12 1 0 -1.707643 -2.129868 0.859440 13 1 0 -2.726720 -1.763311 -0.584046 14 1 0 -0.369282 -1.495673 -1.216498 15 6 0 0.838855 0.906896 0.764079 16 6 0 0.394500 -0.427651 0.557322 17 6 0 1.628658 -1.133814 -0.010234 18 8 0 2.654499 -0.224039 -0.192090 19 1 0 0.276601 1.723781 1.201016 20 1 0 -0.045250 -0.944795 1.443469 21 6 0 2.187665 1.052097 0.263407 22 8 0 3.013119 1.948395 0.156154 23 8 0 1.834310 -2.297543 -0.323239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4507151 0.5747056 0.4711195 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.2914480382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 -0.019111 0.000623 0.001146 Ang= -2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.261776755709E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000784375 -0.000753997 0.000291002 2 6 -0.000713098 0.000032950 0.000842323 3 6 0.000641558 -0.000330095 -0.000979129 4 6 -0.000884114 0.000555488 -0.001157578 5 6 -0.000984550 -0.000705344 0.000158151 6 6 0.006141435 0.001575039 -0.001511473 7 1 0.000067551 -0.000003770 -0.000469355 8 1 0.000082779 0.000056134 0.000038516 9 1 0.000020239 -0.000051724 0.000040041 10 1 0.000195477 0.000083833 0.000490421 11 1 0.000166897 0.000208391 -0.000372163 12 1 -0.000445860 -0.000192585 -0.000293547 13 1 -0.000075787 0.000111567 0.000511387 14 1 -0.000306806 0.000179843 0.000548953 15 6 -0.000076972 0.001611594 -0.000397710 16 6 -0.005235319 -0.000935665 0.002425146 17 6 0.000261200 -0.000418043 -0.000795271 18 8 0.000518551 0.000262731 0.000500918 19 1 -0.000685307 -0.000016542 0.000602293 20 1 0.000721851 0.000352621 -0.000186549 21 6 -0.000392647 -0.002157882 -0.000658052 22 8 0.000122966 -0.000381445 -0.000261832 23 8 0.000075580 0.000916902 0.000633507 ------------------------------------------------------------------- Cartesian Forces: Max 0.006141435 RMS 0.001196383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003992437 RMS 0.000467351 Search for a saddle point. Step number 64 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 53 54 61 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00739 -0.00150 0.00082 0.00699 0.01019 Eigenvalues --- 0.01062 0.01409 0.01630 0.01895 0.01943 Eigenvalues --- 0.02419 0.02683 0.02993 0.03060 0.03209 Eigenvalues --- 0.03558 0.03710 0.03940 0.04104 0.04226 Eigenvalues --- 0.04551 0.04640 0.05230 0.05799 0.05979 Eigenvalues --- 0.06439 0.06664 0.06762 0.07265 0.08223 Eigenvalues --- 0.09511 0.09714 0.09897 0.10751 0.11907 Eigenvalues --- 0.12442 0.13897 0.14574 0.19780 0.22313 Eigenvalues --- 0.25408 0.26820 0.28234 0.30860 0.33998 Eigenvalues --- 0.34929 0.37731 0.38492 0.39551 0.39607 Eigenvalues --- 0.39670 0.40054 0.40139 0.40607 0.41055 Eigenvalues --- 0.43211 0.44003 0.45687 0.50952 0.57316 Eigenvalues --- 0.61341 0.93128 0.94205 Eigenvectors required to have negative eigenvalues: R16 D67 D70 D81 D82 1 -0.43264 -0.24155 -0.23260 0.20095 0.19626 D38 A33 D40 D63 D50 1 0.14930 0.14858 0.14590 0.14303 -0.14294 RFO step: Lambda0=1.423165992D-03 Lambda=-1.53440918D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.756 Iteration 1 RMS(Cart)= 0.07495786 RMS(Int)= 0.00470641 Iteration 2 RMS(Cart)= 0.00542906 RMS(Int)= 0.00110944 Iteration 3 RMS(Cart)= 0.00002246 RMS(Int)= 0.00110932 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00110932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68453 -0.00087 0.00000 -0.00506 -0.00407 2.68046 R2 2.67703 0.00020 0.00000 0.01705 0.01725 2.69427 R3 2.08439 -0.00005 0.00000 0.00078 0.00078 2.08517 R4 2.56870 -0.00119 0.00000 -0.00114 -0.00030 2.56840 R5 2.08318 -0.00004 0.00000 0.00024 0.00024 2.08343 R6 2.79659 0.00013 0.00000 -0.00084 -0.00014 2.79645 R7 2.08235 -0.00006 0.00000 -0.00071 -0.00071 2.08164 R8 7.40054 0.00103 0.00000 0.24458 0.24262 7.64316 R9 2.86949 -0.00098 0.00000 -0.00235 -0.00076 2.86872 R10 2.13086 0.00004 0.00000 0.00026 0.00026 2.13111 R11 2.12154 -0.00010 0.00000 0.00044 0.00044 2.12199 R12 2.87232 -0.00163 0.00000 0.01956 0.02046 2.89277 R13 2.11803 -0.00011 0.00000 -0.00076 -0.00076 2.11727 R14 2.12497 -0.00013 0.00000 -0.00108 -0.00108 2.12389 R15 2.12559 0.00006 0.00000 0.00568 0.00568 2.13128 R16 3.22451 0.00399 0.00000 -0.07948 -0.07890 3.14561 R17 2.68661 0.00034 0.00000 0.01166 0.00897 2.69559 R18 2.04784 -0.00012 0.00000 -0.00201 -0.00201 2.04583 R19 2.73263 -0.00011 0.00000 -0.01068 -0.01236 2.72027 R20 2.89315 -0.00032 0.00000 0.00732 0.00776 2.90091 R21 2.10946 -0.00006 0.00000 0.00474 0.00474 2.11419 R22 2.61378 0.00011 0.00000 -0.00668 -0.00430 2.60948 R23 2.31021 0.00099 0.00000 0.00275 0.00275 2.31295 R24 2.70827 0.00074 0.00000 0.00829 0.00941 2.71768 R25 2.31152 0.00027 0.00000 0.00100 0.00100 2.31252 A1 2.11837 0.00005 0.00000 0.01334 0.01374 2.13211 A2 2.07346 -0.00008 0.00000 -0.00041 -0.00065 2.07281 A3 2.08762 0.00002 0.00000 -0.01273 -0.01294 2.07469 A4 2.10936 -0.00016 0.00000 -0.00145 -0.00039 2.10897 A5 2.06219 0.00013 0.00000 0.00308 0.00251 2.06470 A6 2.11117 0.00004 0.00000 -0.00130 -0.00185 2.10932 A7 2.12765 -0.00004 0.00000 -0.00685 -0.00867 2.11898 A8 2.11896 -0.00025 0.00000 -0.00123 -0.00005 2.11891 A9 1.11692 0.00057 0.00000 -0.03283 -0.03231 1.08461 A10 2.03634 0.00029 0.00000 0.00800 0.00863 2.04497 A11 1.31882 -0.00041 0.00000 -0.01266 -0.01401 1.30481 A12 2.34274 -0.00025 0.00000 0.05161 0.05200 2.39474 A13 1.95343 0.00032 0.00000 0.00692 0.00771 1.96114 A14 1.87903 -0.00017 0.00000 -0.00241 -0.00262 1.87640 A15 1.92744 0.00009 0.00000 0.00020 -0.00009 1.92735 A16 1.91726 0.00019 0.00000 0.00506 0.00456 1.92182 A17 1.91605 -0.00046 0.00000 -0.00755 -0.00752 1.90853 A18 1.86837 0.00003 0.00000 -0.00244 -0.00231 1.86606 A19 1.95991 -0.00017 0.00000 -0.00594 -0.00570 1.95420 A20 1.91691 0.00034 0.00000 0.01101 0.01084 1.92776 A21 1.90628 -0.00017 0.00000 -0.00660 -0.00657 1.89971 A22 1.93330 -0.00005 0.00000 -0.00676 -0.00686 1.92644 A23 1.87749 0.00009 0.00000 0.00664 0.00661 1.88410 A24 1.86703 -0.00003 0.00000 0.00180 0.00186 1.86889 A25 1.97967 0.00036 0.00000 -0.01584 -0.01659 1.96308 A26 1.97270 0.00024 0.00000 -0.02002 -0.02048 1.95222 A27 1.92979 0.00000 0.00000 0.02557 0.02508 1.95487 A28 1.92750 -0.00007 0.00000 -0.01327 -0.01351 1.91399 A29 1.88687 -0.00058 0.00000 0.00588 0.00598 1.89285 A30 1.75250 -0.00005 0.00000 0.02413 0.02488 1.77738 A31 1.25056 0.00000 0.00000 -0.06448 -0.06335 1.18720 A32 1.08643 0.00034 0.00000 0.02538 0.02656 1.11298 A33 2.62379 -0.00044 0.00000 0.07000 0.06674 2.69053 A34 2.21940 0.00009 0.00000 0.00085 -0.00106 2.21835 A35 1.91287 0.00027 0.00000 0.01089 0.01593 1.92879 A36 2.15061 -0.00036 0.00000 -0.01203 -0.01525 2.13536 A37 2.07405 -0.00015 0.00000 0.00166 -0.00013 2.07392 A38 1.84197 -0.00009 0.00000 0.02029 0.02411 1.86608 A39 1.72963 -0.00025 0.00000 0.02950 0.02881 1.75844 A40 1.80794 0.00021 0.00000 -0.01149 -0.01365 1.79429 A41 2.02924 0.00019 0.00000 -0.01426 -0.01375 2.01549 A42 1.98031 0.00006 0.00000 -0.02397 -0.02418 1.95614 A43 1.92115 -0.00034 0.00000 0.00283 0.00257 1.92372 A44 2.30445 -0.00029 0.00000 -0.01044 -0.01033 2.29412 A45 2.05748 0.00064 0.00000 0.00775 0.00785 2.06534 A46 1.87791 0.00052 0.00000 0.00436 0.00509 1.88301 A47 1.90125 -0.00065 0.00000 -0.00720 -0.01060 1.89065 A48 2.39409 -0.00004 0.00000 0.00570 0.00738 2.40147 A49 1.98753 0.00068 0.00000 0.00171 0.00340 1.99093 D1 0.01619 -0.00010 0.00000 0.00180 0.00170 0.01790 D2 3.12530 0.00020 0.00000 0.01335 0.01279 3.13809 D3 -3.03227 -0.00007 0.00000 0.00004 0.00047 -3.03181 D4 0.07683 0.00024 0.00000 0.01158 0.01156 0.08838 D5 0.41952 -0.00022 0.00000 -0.00898 -0.00884 0.41067 D6 2.63091 0.00019 0.00000 -0.05802 -0.05712 2.57379 D7 -1.70331 0.00027 0.00000 -0.02434 -0.02328 -1.72659 D8 -2.81594 -0.00026 0.00000 -0.00654 -0.00696 -2.82290 D9 -0.60455 0.00015 0.00000 -0.05558 -0.05524 -0.65979 D10 1.34441 0.00023 0.00000 -0.02190 -0.02140 1.32302 D11 -0.03326 0.00038 0.00000 0.01390 0.01357 -0.01969 D12 3.08406 0.00039 0.00000 0.00978 0.00954 3.09360 D13 0.85534 0.00043 0.00000 -0.03837 -0.03988 0.81547 D14 -3.14145 0.00006 0.00000 0.00194 0.00211 -3.13933 D15 -0.02413 0.00008 0.00000 -0.00217 -0.00192 -0.02604 D16 -2.25284 0.00012 0.00000 -0.05032 -0.05133 -2.30418 D17 -0.38285 -0.00017 0.00000 -0.02769 -0.02727 -0.41013 D18 1.72579 0.00015 0.00000 -0.01878 -0.01861 1.70718 D19 -2.52321 0.00014 0.00000 -0.02298 -0.02293 -2.54614 D20 2.78192 -0.00018 0.00000 -0.02365 -0.02330 2.75862 D21 -1.39262 0.00014 0.00000 -0.01474 -0.01464 -1.40726 D22 0.64156 0.00013 0.00000 -0.01894 -0.01896 0.62261 D23 -1.18716 -0.00061 0.00000 0.02965 0.03012 -1.15704 D24 0.92148 -0.00029 0.00000 0.03856 0.03878 0.96026 D25 2.95566 -0.00031 0.00000 0.03436 0.03447 2.99013 D26 -1.74258 -0.00006 0.00000 -0.08248 -0.08292 -1.82550 D27 1.86436 0.00034 0.00000 -0.15712 -0.15600 1.70835 D28 -0.03961 0.00053 0.00000 -0.17889 -0.18150 -0.22112 D29 0.65069 -0.00022 0.00000 -0.05005 -0.04988 0.60081 D30 -2.02556 0.00018 0.00000 -0.12469 -0.12296 -2.14852 D31 2.35365 0.00037 0.00000 -0.14645 -0.14846 2.20519 D32 2.62897 -0.00024 0.00000 -0.04362 -0.04328 2.58568 D33 -0.04729 0.00016 0.00000 -0.11827 -0.11636 -0.16365 D34 -1.95126 0.00035 0.00000 -0.14003 -0.14187 -2.09312 D35 0.79010 -0.00034 0.00000 0.02348 0.02357 0.81367 D36 2.94961 -0.00028 0.00000 0.01863 0.01859 2.96821 D37 -1.29110 -0.00023 0.00000 0.02330 0.02322 -1.26788 D38 -1.29621 -0.00046 0.00000 0.01868 0.01878 -1.27743 D39 0.86330 -0.00040 0.00000 0.01383 0.01380 0.87711 D40 2.90578 -0.00035 0.00000 0.01850 0.01843 2.92421 D41 2.93692 -0.00034 0.00000 0.02313 0.02337 2.96029 D42 -1.18675 -0.00028 0.00000 0.01828 0.01839 -1.16836 D43 0.85573 -0.00022 0.00000 0.02295 0.02302 0.87874 D44 -0.81892 0.00059 0.00000 0.00190 0.00229 -0.81663 D45 -3.05389 0.00004 0.00000 0.05315 0.05310 -3.00079 D46 1.32773 0.00042 0.00000 0.02829 0.02751 1.35524 D47 -2.96926 0.00031 0.00000 -0.00313 -0.00264 -2.97191 D48 1.07895 -0.00024 0.00000 0.04812 0.04817 1.12711 D49 -0.82261 0.00014 0.00000 0.02326 0.02258 -0.80003 D50 1.27904 0.00033 0.00000 -0.00549 -0.00496 1.27409 D51 -0.95593 -0.00022 0.00000 0.04576 0.04585 -0.91008 D52 -2.85749 0.00016 0.00000 0.02090 0.02026 -2.83723 D53 0.12300 0.00006 0.00000 -0.12181 -0.12214 0.00085 D54 -1.89386 -0.00005 0.00000 -0.12317 -0.12262 -2.01648 D55 2.33707 0.00002 0.00000 -0.11543 -0.11652 2.22055 D56 -2.05370 0.00000 0.00000 -0.12278 -0.12219 -2.17589 D57 2.21263 -0.00011 0.00000 -0.12414 -0.12267 2.08996 D58 0.16037 -0.00004 0.00000 -0.11640 -0.11657 0.04380 D59 2.21018 0.00031 0.00000 -0.12104 -0.12080 2.08938 D60 0.19332 0.00020 0.00000 -0.12240 -0.12128 0.07205 D61 -1.85893 0.00026 0.00000 -0.11466 -0.11517 -1.97411 D62 0.63898 -0.00048 0.00000 0.05297 0.05003 0.68901 D63 2.67390 -0.00052 0.00000 0.07109 0.07038 2.74428 D64 -1.42456 -0.00016 0.00000 0.02215 0.02132 -1.40324 D65 1.16062 0.00012 0.00000 -0.02442 -0.02717 1.13345 D66 -3.08764 0.00008 0.00000 -0.00631 -0.00682 -3.09446 D67 -0.90292 0.00044 0.00000 -0.05524 -0.05588 -0.95880 D68 -1.95479 0.00000 0.00000 -0.01182 -0.01397 -1.96876 D69 0.08013 -0.00004 0.00000 0.00629 0.00638 0.08651 D70 2.26486 0.00032 0.00000 -0.04264 -0.04268 2.22218 D71 -1.58753 -0.00030 0.00000 0.09250 0.09327 -1.49426 D72 1.58409 -0.00031 0.00000 0.08232 0.08296 1.66705 D73 -0.06678 0.00005 0.00000 -0.00117 -0.00145 -0.06824 D74 3.10484 0.00004 0.00000 -0.01135 -0.01176 3.09308 D75 3.09975 -0.00007 0.00000 0.01062 0.01078 3.11054 D76 -0.01181 -0.00008 0.00000 0.00044 0.00047 -0.01134 D77 2.12268 -0.00002 0.00000 -0.00330 -0.00428 2.11839 D78 -1.00273 -0.00012 0.00000 -0.01398 -0.01478 -1.01751 D79 -0.06953 0.00009 0.00000 -0.00936 -0.00896 -0.07849 D80 3.08825 -0.00001 0.00000 -0.02004 -0.01945 3.06880 D81 -2.28539 -0.00034 0.00000 0.03200 0.03172 -2.25367 D82 0.87239 -0.00044 0.00000 0.02132 0.02122 0.89361 D83 0.03085 -0.00006 0.00000 0.00954 0.00922 0.04007 D84 -3.12434 0.00001 0.00000 0.01833 0.01797 -3.10637 D85 0.01998 0.00001 0.00000 -0.00545 -0.00521 0.01477 D86 3.13925 0.00001 0.00000 0.00224 0.00255 -3.14139 Item Value Threshold Converged? Maximum Force 0.003992 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.354993 0.001800 NO RMS Displacement 0.077984 0.001200 NO Predicted change in Energy= 3.364338D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538974 -0.066383 -1.104885 2 6 0 2.486600 -1.075077 -0.794214 3 6 0 2.915432 -1.258666 0.482368 4 6 0 2.432592 -0.402685 1.588727 5 6 0 1.934237 0.945629 1.100662 6 6 0 1.010187 0.809796 -0.112186 7 1 0 3.616802 -2.067573 0.741545 8 1 0 2.850754 -1.719578 -1.611232 9 1 0 1.135602 -0.014615 -2.130630 10 1 0 1.600727 -0.958292 2.109390 11 1 0 3.245885 -0.246490 2.347065 12 1 0 1.414087 1.493640 1.927977 13 1 0 2.817291 1.570168 0.795133 14 1 0 0.782591 1.831450 -0.532195 15 6 0 -1.061920 -0.863855 -0.136869 16 6 0 -0.488406 0.317693 0.419700 17 6 0 -1.488378 1.407464 0.008637 18 8 0 -2.471199 0.872696 -0.800627 19 1 0 -0.690317 -1.876431 -0.043930 20 1 0 -0.320702 0.296374 1.525637 21 6 0 -2.225163 -0.539179 -0.920211 22 8 0 -3.036963 -1.129797 -1.619976 23 8 0 -1.537448 2.602187 0.270005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418441 0.000000 3 C 2.415688 1.359141 0.000000 4 C 2.857831 2.476577 1.479820 0.000000 5 C 2.458626 2.824697 2.490773 1.518063 0.000000 6 C 1.425748 2.489519 2.874368 2.527143 1.530790 7 H 3.425117 2.149641 1.101554 2.211769 3.469780 8 H 2.170301 1.102501 2.144711 3.485514 3.911228 9 H 1.103422 2.176185 3.397531 3.958080 3.464265 10 H 3.336297 3.037980 2.113262 1.127736 2.180293 11 H 3.855119 3.336271 2.147276 1.122906 2.166815 12 H 3.412847 3.893445 3.452393 2.179104 1.120412 13 H 2.814687 3.103659 2.847764 2.161003 1.123914 14 H 2.121758 3.379378 3.889366 3.494592 2.185678 15 C 2.887502 3.615068 4.044584 3.924535 3.712503 16 C 2.565569 3.502007 3.751660 3.227661 2.593687 17 C 3.546409 4.754790 5.169740 4.598623 3.622169 18 O 4.129883 5.326691 5.933345 5.602033 4.798759 19 H 3.061313 3.361234 3.695950 3.819693 4.020249 20 H 3.241857 3.891469 3.738867 2.841354 2.384720 21 C 3.798207 4.743815 5.376859 5.292267 4.856871 22 O 4.726031 5.585215 6.314069 6.382828 6.035072 23 O 4.298368 5.554079 5.897409 5.150680 3.935324 6 7 8 9 10 6 C 0.000000 7 H 3.975242 0.000000 8 H 3.468798 2.498698 0.000000 9 H 2.183918 4.315133 2.473543 0.000000 10 H 2.900047 2.676950 3.998144 4.368597 0.000000 11 H 3.487406 2.455935 4.241961 4.955483 1.808230 12 H 2.189302 4.352219 4.991471 4.338742 2.465709 13 H 2.160328 3.724950 4.076045 3.728230 3.098453 14 H 1.127822 4.985734 4.248696 2.467299 3.928101 15 C 2.663709 4.910294 4.267907 3.086324 3.484866 16 C 1.664587 4.758761 4.407397 3.041713 2.974503 17 C 2.571893 6.218995 5.588420 3.672063 4.421825 18 O 3.549360 6.934495 5.974960 3.945281 5.329287 19 H 3.179967 4.382325 3.875593 3.339859 3.275462 20 H 2.171942 4.659075 4.895114 3.947888 2.367878 21 C 3.597240 6.263064 5.256975 3.610406 4.898120 22 O 4.734435 7.122414 5.917189 4.349104 5.953634 23 O 3.138340 6.971033 6.439955 4.444761 5.090038 11 12 13 14 15 11 H 0.000000 12 H 2.561088 0.000000 13 H 2.427434 1.805041 0.000000 14 H 4.321549 2.562294 2.443373 0.000000 15 C 5.010814 3.993994 4.673476 3.289859 0.000000 16 C 4.240043 2.697634 3.554895 2.193854 1.426444 17 C 5.533268 3.480746 4.379935 2.372670 2.315584 18 O 6.621600 4.788141 5.567858 3.402707 2.332863 19 H 4.885412 4.435574 4.988626 4.019483 1.082607 20 H 3.699999 2.145884 3.464562 2.794349 2.158578 21 C 6.379117 5.048631 5.728708 3.849289 1.439505 22 O 7.482768 6.267554 6.884392 4.953912 2.484175 23 O 5.942172 3.562205 4.506060 2.572964 3.522090 16 17 18 19 20 16 C 0.000000 17 C 1.535095 0.000000 18 O 2.393469 1.380877 0.000000 19 H 2.251644 3.379887 3.361820 0.000000 20 H 1.118782 2.213431 3.219982 2.705778 0.000000 21 C 2.354977 2.279261 1.438132 2.216273 3.210497 22 O 3.570805 3.389423 2.236381 2.923719 4.393963 23 O 2.518295 1.223962 2.238143 4.568830 2.893761 21 22 23 21 C 0.000000 22 O 1.223732 0.000000 23 O 3.428957 4.443903 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222264 0.616191 -1.215719 2 6 0 -2.363186 1.342963 -0.789019 3 6 0 -3.123030 0.901126 0.247649 4 6 0 -2.806846 -0.361025 0.952539 5 6 0 -1.997235 -1.315336 0.093274 6 6 0 -0.830408 -0.609860 -0.602525 7 1 0 -3.984573 1.480549 0.615663 8 1 0 -2.605862 2.285815 -1.306365 9 1 0 -0.570527 1.057185 -1.989221 10 1 0 -2.230369 -0.094054 1.884306 11 1 0 -3.750212 -0.870301 1.286632 12 1 0 -1.623248 -2.174236 0.707885 13 1 0 -2.666025 -1.744645 -0.701456 14 1 0 -0.347577 -1.312851 -1.340536 15 6 0 0.893224 0.927226 0.724806 16 6 0 0.389922 -0.389745 0.507968 17 6 0 1.618799 -1.140307 -0.024042 18 8 0 2.677742 -0.268747 -0.184808 19 1 0 0.356675 1.771458 1.138841 20 1 0 -0.052184 -0.889898 1.405778 21 6 0 2.252255 1.030446 0.261605 22 8 0 3.111551 1.896651 0.167699 23 8 0 1.786521 -2.317790 -0.312983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4767972 0.5620363 0.4600360 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.4140905663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 -0.017999 -0.003332 0.000745 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) = -0.254763463001E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001573981 -0.001314620 0.000857301 2 6 -0.001062931 0.002083954 -0.000884954 3 6 -0.000254910 0.000774755 0.000653246 4 6 -0.000077101 0.000433029 0.001054259 5 6 -0.003210300 -0.001785960 -0.004841885 6 6 0.008765744 0.001073856 0.002457986 7 1 0.000055991 -0.000032584 0.000077175 8 1 -0.000255344 0.000019594 -0.000174385 9 1 0.000125621 -0.000130089 -0.000188814 10 1 0.000047534 0.000323569 0.000440290 11 1 0.000406320 -0.000168232 -0.000165936 12 1 -0.000222276 -0.000877314 -0.000017493 13 1 -0.000633333 0.000501352 -0.000026075 14 1 -0.000528920 -0.000479910 0.000557778 15 6 0.001872434 -0.004061353 -0.002080284 16 6 -0.004219046 0.001442005 0.001306398 17 6 0.001029074 0.001112721 -0.000040756 18 8 -0.001160006 0.000443664 -0.000412350 19 1 0.000556852 -0.000790676 0.001470147 20 1 0.000482950 -0.000457372 -0.000004346 21 6 -0.000278849 0.002551843 0.000272045 22 8 0.000381255 0.000901460 0.000453682 23 8 -0.000246779 -0.001563694 -0.000763029 ------------------------------------------------------------------- Cartesian Forces: Max 0.008765744 RMS 0.001710736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005132592 RMS 0.000647772 Search for a saddle point. Step number 65 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 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00625 -0.00202 0.00099 0.00696 0.01024 Eigenvalues --- 0.01052 0.01392 0.01635 0.01895 0.01945 Eigenvalues --- 0.02395 0.02667 0.02988 0.03061 0.03202 Eigenvalues --- 0.03545 0.03716 0.03939 0.04108 0.04205 Eigenvalues --- 0.04585 0.04622 0.05213 0.05827 0.06012 Eigenvalues --- 0.06447 0.06650 0.06760 0.07242 0.08177 Eigenvalues --- 0.09506 0.09715 0.09888 0.10702 0.11770 Eigenvalues --- 0.12290 0.13891 0.14485 0.19651 0.22278 Eigenvalues --- 0.25377 0.26756 0.28228 0.30822 0.33945 Eigenvalues --- 0.34800 0.37723 0.38488 0.39535 0.39607 Eigenvalues --- 0.39669 0.40029 0.40137 0.40596 0.40957 Eigenvalues --- 0.43194 0.43994 0.45626 0.50900 0.56970 Eigenvalues --- 0.60988 0.93127 0.94203 Eigenvectors required to have negative eigenvalues: R16 D67 D70 D82 D81 1 -0.43645 -0.24700 -0.24102 0.21270 0.21084 R8 D38 D40 D44 D50 1 -0.19378 0.15656 0.15190 -0.14630 -0.14479 RFO step: Lambda0=9.076944372D-04 Lambda=-2.11783055D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.871 Iteration 1 RMS(Cart)= 0.06833952 RMS(Int)= 0.00636532 Iteration 2 RMS(Cart)= 0.00556879 RMS(Int)= 0.00165873 Iteration 3 RMS(Cart)= 0.00010921 RMS(Int)= 0.00165658 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00165658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68046 -0.00181 0.00000 -0.01597 -0.01549 2.66498 R2 2.69427 -0.00126 0.00000 0.03822 0.03861 2.73288 R3 2.08517 0.00012 0.00000 0.00065 0.00065 2.08582 R4 2.56840 0.00094 0.00000 0.01555 0.01565 2.58405 R5 2.08343 0.00003 0.00000 0.00129 0.00129 2.08472 R6 2.79645 -0.00007 0.00000 -0.00350 -0.00146 2.79499 R7 2.08164 0.00008 0.00000 0.00112 0.00112 2.08275 R8 7.64316 -0.00089 0.00000 0.13875 0.13568 7.77883 R9 2.86872 -0.00013 0.00000 0.00482 0.00831 2.87703 R10 2.13111 0.00001 0.00000 0.00017 0.00017 2.13129 R11 2.12199 0.00016 0.00000 0.00090 0.00090 2.12288 R12 2.89277 -0.00513 0.00000 -0.01875 -0.01742 2.87535 R13 2.11727 -0.00034 0.00000 0.00211 0.00211 2.11938 R14 2.12389 -0.00021 0.00000 -0.00137 -0.00137 2.12252 R15 2.13128 -0.00054 0.00000 0.00957 0.00957 2.14085 R16 3.14561 0.00206 0.00000 -0.16421 -0.16266 2.98296 R17 2.69559 -0.00002 0.00000 0.03236 0.02732 2.72291 R18 2.04583 0.00106 0.00000 0.00065 0.00065 2.04648 R19 2.72027 0.00098 0.00000 -0.01571 -0.01850 2.70177 R20 2.90091 0.00005 0.00000 0.00832 0.00888 2.90979 R21 2.11419 0.00008 0.00000 0.01073 0.01073 2.12492 R22 2.60948 0.00029 0.00000 -0.00181 0.00235 2.61183 R23 2.31295 -0.00168 0.00000 -0.00011 -0.00011 2.31284 R24 2.71768 0.00012 0.00000 0.00213 0.00431 2.72199 R25 2.31252 -0.00095 0.00000 0.00211 0.00211 2.31462 A1 2.13211 -0.00019 0.00000 -0.00633 -0.00478 2.12733 A2 2.07281 -0.00011 0.00000 0.01042 0.00958 2.08239 A3 2.07469 0.00035 0.00000 -0.00292 -0.00374 2.07095 A4 2.10897 0.00015 0.00000 0.01097 0.01216 2.12113 A5 2.06470 -0.00035 0.00000 -0.00355 -0.00419 2.06051 A6 2.10932 0.00020 0.00000 -0.00759 -0.00820 2.10112 A7 2.11898 -0.00052 0.00000 -0.00304 -0.00519 2.11378 A8 2.11891 0.00028 0.00000 0.00474 0.00663 2.12553 A9 1.08461 -0.00052 0.00000 -0.05139 -0.05081 1.03380 A10 2.04497 0.00024 0.00000 -0.00148 -0.00125 2.04372 A11 1.30481 -0.00002 0.00000 0.01911 0.01693 1.32174 A12 2.39474 0.00015 0.00000 0.04936 0.04961 2.44435 A13 1.96114 -0.00108 0.00000 -0.00925 -0.00836 1.95278 A14 1.87640 0.00064 0.00000 0.00920 0.00907 1.88548 A15 1.92735 0.00005 0.00000 -0.00605 -0.00646 1.92089 A16 1.92182 -0.00015 0.00000 -0.00738 -0.00774 1.91408 A17 1.90853 0.00078 0.00000 0.01416 0.01402 1.92254 A18 1.86606 -0.00021 0.00000 -0.00056 -0.00040 1.86566 A19 1.95420 0.00137 0.00000 0.01992 0.02013 1.97433 A20 1.92776 -0.00089 0.00000 -0.02337 -0.02309 1.90467 A21 1.89971 0.00024 0.00000 0.01026 0.00980 1.90951 A22 1.92644 -0.00024 0.00000 -0.00544 -0.00560 1.92085 A23 1.88410 -0.00082 0.00000 -0.00307 -0.00321 1.88089 A24 1.86889 0.00029 0.00000 0.00169 0.00177 1.87066 A25 1.96308 0.00067 0.00000 -0.00962 -0.01134 1.95174 A26 1.95222 0.00005 0.00000 -0.03603 -0.03663 1.91558 A27 1.95487 -0.00053 0.00000 -0.00290 -0.00271 1.95216 A28 1.91399 0.00006 0.00000 -0.02060 -0.02098 1.89301 A29 1.89285 0.00008 0.00000 0.04141 0.04172 1.93457 A30 1.77738 -0.00044 0.00000 0.03323 0.03335 1.81073 A31 1.18720 0.00029 0.00000 -0.04485 -0.04196 1.14524 A32 1.11298 -0.00031 0.00000 -0.02600 -0.02632 1.08667 A33 2.69053 -0.00047 0.00000 0.10359 0.09911 2.78964 A34 2.21835 -0.00025 0.00000 -0.02559 -0.02993 2.18842 A35 1.92879 -0.00059 0.00000 -0.00279 0.00539 1.93419 A36 2.13536 0.00085 0.00000 0.02783 0.02387 2.15923 A37 2.07392 -0.00064 0.00000 -0.00913 -0.01031 2.06362 A38 1.86608 0.00002 0.00000 0.04328 0.04770 1.91379 A39 1.75844 0.00011 0.00000 0.05238 0.05231 1.81075 A40 1.79429 0.00030 0.00000 -0.00689 -0.01043 1.78386 A41 2.01549 -0.00010 0.00000 -0.03141 -0.03196 1.98354 A42 1.95614 0.00035 0.00000 -0.04852 -0.04949 1.90665 A43 1.92372 0.00032 0.00000 0.00470 0.00373 1.92744 A44 2.29412 0.00040 0.00000 -0.00340 -0.00299 2.29113 A45 2.06534 -0.00073 0.00000 -0.00140 -0.00102 2.06432 A46 1.88301 -0.00050 0.00000 -0.00117 -0.00004 1.88297 A47 1.89065 0.00050 0.00000 0.01001 0.00412 1.89477 A48 2.40147 0.00035 0.00000 0.00120 0.00414 2.40561 A49 1.99093 -0.00084 0.00000 -0.01119 -0.00824 1.98269 D1 0.01790 0.00043 0.00000 0.02260 0.02267 0.04057 D2 3.13809 0.00050 0.00000 0.01344 0.01289 -3.13221 D3 -3.03181 -0.00013 0.00000 0.00771 0.00812 -3.02369 D4 0.08838 -0.00005 0.00000 -0.00144 -0.00166 0.08672 D5 0.41067 -0.00070 0.00000 -0.02112 -0.02111 0.38957 D6 2.57379 -0.00007 0.00000 -0.08341 -0.08255 2.49123 D7 -1.72659 -0.00091 0.00000 -0.06615 -0.06547 -1.79206 D8 -2.82290 -0.00017 0.00000 -0.00554 -0.00597 -2.82887 D9 -0.65979 0.00046 0.00000 -0.06783 -0.06741 -0.72721 D10 1.32302 -0.00038 0.00000 -0.05057 -0.05033 1.27269 D11 -0.01969 0.00036 0.00000 -0.01418 -0.01445 -0.03415 D12 3.09360 0.00026 0.00000 -0.00469 -0.00497 3.08862 D13 0.81547 0.00031 0.00000 -0.04428 -0.04634 0.76913 D14 -3.13933 0.00028 0.00000 -0.00485 -0.00451 3.13934 D15 -0.02604 0.00019 0.00000 0.00464 0.00497 -0.02107 D16 -2.30418 0.00024 0.00000 -0.03495 -0.03639 -2.34057 D17 -0.41013 0.00033 0.00000 0.00937 0.00959 -0.40053 D18 1.70718 -0.00009 0.00000 0.00064 0.00085 1.70802 D19 -2.54614 0.00005 0.00000 0.00199 0.00205 -2.54409 D20 2.75862 0.00043 0.00000 0.00016 0.00041 2.75903 D21 -1.40726 0.00000 0.00000 -0.00856 -0.00833 -1.41560 D22 0.62261 0.00014 0.00000 -0.00722 -0.00713 0.61548 D23 -1.15704 0.00062 0.00000 0.06456 0.06457 -1.09247 D24 0.96026 0.00019 0.00000 0.05583 0.05582 1.01608 D25 2.99013 0.00033 0.00000 0.05717 0.05703 3.04716 D26 -1.82550 -0.00014 0.00000 -0.07731 -0.07707 -1.90257 D27 1.70835 0.00047 0.00000 -0.17309 -0.17404 1.53431 D28 -0.22112 -0.00075 0.00000 -0.21044 -0.21300 -0.43412 D29 0.60081 -0.00038 0.00000 -0.05074 -0.05076 0.55005 D30 -2.14852 0.00022 0.00000 -0.14652 -0.14773 -2.29625 D31 2.20519 -0.00100 0.00000 -0.18387 -0.18670 2.01850 D32 2.58568 -0.00002 0.00000 -0.02392 -0.02222 2.56346 D33 -0.16365 0.00059 0.00000 -0.11970 -0.11919 -0.28284 D34 -2.09312 -0.00063 0.00000 -0.15705 -0.15815 -2.25128 D35 0.81367 -0.00013 0.00000 0.00502 0.00537 0.81904 D36 2.96821 -0.00011 0.00000 -0.00486 -0.00461 2.96359 D37 -1.26788 -0.00012 0.00000 -0.01016 -0.01002 -1.27790 D38 -1.27743 -0.00012 0.00000 0.00451 0.00461 -1.27283 D39 0.87711 -0.00010 0.00000 -0.00538 -0.00538 0.87173 D40 2.92421 -0.00011 0.00000 -0.01068 -0.01079 2.91342 D41 2.96029 -0.00025 0.00000 0.00111 0.00136 2.96165 D42 -1.16836 -0.00022 0.00000 -0.00878 -0.00862 -1.17698 D43 0.87874 -0.00024 0.00000 -0.01408 -0.01403 0.86471 D44 -0.81663 0.00007 0.00000 0.00336 0.00398 -0.81265 D45 -3.00079 -0.00053 0.00000 0.07298 0.07336 -2.92743 D46 1.35524 -0.00008 0.00000 0.02327 0.02345 1.37870 D47 -2.97191 0.00041 0.00000 0.02335 0.02370 -2.94820 D48 1.12711 -0.00019 0.00000 0.09297 0.09308 1.22019 D49 -0.80003 0.00026 0.00000 0.04326 0.04318 -0.75686 D50 1.27409 0.00067 0.00000 0.02609 0.02648 1.30056 D51 -0.91008 0.00006 0.00000 0.09571 0.09585 -0.81423 D52 -2.83723 0.00051 0.00000 0.04599 0.04595 -2.79128 D53 0.00085 0.00073 0.00000 -0.07397 -0.07299 -0.07213 D54 -2.01648 0.00071 0.00000 -0.09232 -0.08945 -2.10593 D55 2.22055 0.00027 0.00000 -0.07757 -0.07823 2.14232 D56 -2.17589 0.00017 0.00000 -0.08962 -0.08735 -2.26324 D57 2.08996 0.00016 0.00000 -0.10796 -0.10382 1.98614 D58 0.04380 -0.00029 0.00000 -0.09322 -0.09260 -0.04879 D59 2.08938 0.00028 0.00000 -0.09833 -0.09803 1.99135 D60 0.07205 0.00026 0.00000 -0.11668 -0.11449 -0.04245 D61 -1.97411 -0.00018 0.00000 -0.10193 -0.10327 -2.07738 D62 0.68901 -0.00050 0.00000 0.02960 0.02587 0.71488 D63 2.74428 -0.00061 0.00000 0.07428 0.07279 2.81708 D64 -1.40324 -0.00002 0.00000 -0.00901 -0.01086 -1.41410 D65 1.13345 0.00003 0.00000 -0.09598 -0.09712 1.03633 D66 -3.09446 -0.00007 0.00000 -0.05130 -0.05019 3.13853 D67 -0.95880 0.00051 0.00000 -0.13459 -0.13385 -1.09265 D68 -1.96876 -0.00010 0.00000 -0.08098 -0.08230 -2.05106 D69 0.08651 -0.00021 0.00000 -0.03630 -0.03537 0.05115 D70 2.22218 0.00038 0.00000 -0.11959 -0.11903 2.10315 D71 -1.49426 0.00060 0.00000 0.11802 0.12000 -1.37426 D72 1.66705 0.00048 0.00000 0.11631 0.11823 1.78528 D73 -0.06824 0.00004 0.00000 0.01741 0.01651 -0.05172 D74 3.09308 -0.00009 0.00000 0.01570 0.01474 3.10782 D75 3.11054 -0.00006 0.00000 0.03295 0.03246 -3.14019 D76 -0.01134 -0.00019 0.00000 0.03123 0.03069 0.01936 D77 2.11839 -0.00031 0.00000 0.05169 0.05065 2.16904 D78 -1.01751 -0.00028 0.00000 0.07291 0.07234 -0.94518 D79 -0.07849 0.00026 0.00000 0.04432 0.04411 -0.03437 D80 3.06880 0.00029 0.00000 0.06554 0.06580 3.13459 D81 -2.25367 0.00000 0.00000 0.11393 0.11307 -2.14060 D82 0.89361 0.00003 0.00000 0.13515 0.13476 1.02837 D83 0.04007 -0.00029 0.00000 -0.03464 -0.03504 0.00502 D84 -3.10637 -0.00030 0.00000 -0.05272 -0.05356 3.12326 D85 0.01477 0.00017 0.00000 0.01224 0.01271 0.02748 D86 -3.14139 0.00027 0.00000 0.01360 0.01413 -3.12726 Item Value Threshold Converged? Maximum Force 0.005133 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.430570 0.001800 NO RMS Displacement 0.070844 0.001200 NO Predicted change in Energy=-5.167781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520688 -0.149310 -1.089950 2 6 0 2.507332 -1.100328 -0.756944 3 6 0 2.959951 -1.242106 0.525583 4 6 0 2.461966 -0.371237 1.612403 5 6 0 1.907924 0.942387 1.078254 6 6 0 0.971532 0.758043 -0.106807 7 1 0 3.694639 -2.016608 0.799631 8 1 0 2.888547 -1.755093 -1.558802 9 1 0 1.100987 -0.140883 -2.110776 10 1 0 1.651176 -0.929241 2.163082 11 1 0 3.282539 -0.172410 2.353424 12 1 0 1.378280 1.481823 1.906690 13 1 0 2.757178 1.597732 0.745325 14 1 0 0.788601 1.770796 -0.580414 15 6 0 -1.061772 -0.843034 -0.256138 16 6 0 -0.461703 0.304887 0.375049 17 6 0 -1.484865 1.415004 0.072139 18 8 0 -2.521590 0.919264 -0.695778 19 1 0 -0.641863 -1.841138 -0.271778 20 1 0 -0.348220 0.199342 1.488779 21 6 0 -2.267959 -0.478857 -0.931839 22 8 0 -3.121848 -1.022519 -1.621443 23 8 0 -1.500253 2.601959 0.370199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410246 0.000000 3 C 2.423969 1.367420 0.000000 4 C 2.870186 2.479402 1.479047 0.000000 5 C 2.458223 2.810680 2.486808 1.522461 0.000000 6 C 1.446178 2.496979 2.890384 2.540147 1.521572 7 H 3.432693 2.161525 1.102145 2.210730 3.467799 8 H 2.160879 1.103186 2.147769 3.486197 3.897702 9 H 1.103769 2.175132 3.408639 3.970817 3.463313 10 H 3.347765 3.047757 2.119476 1.127828 2.178477 11 H 3.868006 3.337119 2.142269 1.123381 2.181375 12 H 3.414780 3.877783 3.439321 2.166751 1.121526 13 H 2.819450 3.098187 2.855535 2.171593 1.123188 14 H 2.117164 3.350903 3.874992 3.492406 2.165716 15 C 2.800998 3.613241 4.116382 4.016312 3.713142 16 C 2.506469 3.474364 3.758133 3.245925 2.552653 17 C 3.582021 4.790815 5.198291 4.597885 3.570246 18 O 4.199670 5.419645 6.017519 5.641713 4.771616 19 H 2.865015 3.271332 3.737337 3.917205 4.008992 20 H 3.203781 3.858314 3.734904 2.870189 2.410567 21 C 3.806238 4.818736 5.480663 5.371866 4.847516 22 O 4.753747 5.695707 6.453388 6.485438 6.037204 23 O 4.339078 5.571186 5.890195 5.107068 3.856319 6 7 8 9 10 6 C 0.000000 7 H 3.991946 0.000000 8 H 3.478374 2.506069 0.000000 9 H 2.200164 4.326181 2.470975 0.000000 10 H 2.908821 2.686467 4.008183 4.380647 0.000000 11 H 3.501318 2.446460 4.238588 4.968827 1.808416 12 H 2.177951 4.339368 4.976762 4.341670 2.439967 13 H 2.149357 3.734333 4.070343 3.731362 3.101430 14 H 1.132888 4.969307 4.218875 2.468625 3.944744 15 C 2.592311 5.011524 4.258381 2.934319 3.635951 16 C 1.578512 4.779622 4.382633 2.969855 3.030576 17 C 2.549021 6.255595 5.642359 3.724585 4.438725 18 O 3.546094 7.035417 6.096440 4.031029 5.385353 19 H 3.063659 4.470341 3.758674 3.051280 3.466716 20 H 2.144711 4.661552 4.856359 3.895222 2.392899 21 C 3.564394 6.396502 5.348964 3.585237 5.014080 22 O 4.713840 7.301664 6.055199 4.341551 6.092051 23 O 3.120462 6.964372 6.478156 4.521601 5.061157 11 12 13 14 15 11 H 0.000000 12 H 2.561690 0.000000 13 H 2.448549 1.806534 0.000000 14 H 4.313140 2.572336 2.379670 0.000000 15 C 5.112004 4.004576 4.641621 3.218872 0.000000 16 C 4.261588 2.667703 3.488517 2.150595 1.440902 17 C 5.518358 3.401123 4.299011 2.391874 2.320669 18 O 6.646600 4.722107 5.513845 3.419909 2.330246 19 H 5.007721 4.457439 4.941033 3.897120 1.082950 20 H 3.750762 2.190937 3.485931 2.836087 2.154168 21 C 6.457158 5.019619 5.690088 3.811430 1.429715 22 O 7.585408 6.242643 6.857860 4.917109 2.477940 23 O 5.874130 3.449850 4.390320 2.614067 3.528816 16 17 18 19 20 16 C 0.000000 17 C 1.539796 0.000000 18 O 2.401512 1.382119 0.000000 19 H 2.248614 3.381034 3.366448 0.000000 20 H 1.124462 2.185558 3.164509 2.710968 0.000000 21 C 2.363212 2.282086 1.440415 2.221639 3.163028 22 O 3.581111 3.389609 2.233313 2.939738 4.342745 23 O 2.520942 1.223904 2.238504 4.570567 2.889805 21 22 23 21 C 0.000000 22 O 1.224846 0.000000 23 O 3.431633 4.442190 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233851 0.725013 -1.147051 2 6 0 -2.413932 1.365411 -0.715665 3 6 0 -3.185939 0.843495 0.285058 4 6 0 -2.836098 -0.441125 0.929218 5 6 0 -1.960314 -1.305550 0.032749 6 6 0 -0.803582 -0.538844 -0.591203 7 1 0 -4.081949 1.365033 0.659075 8 1 0 -2.687228 2.323547 -1.189272 9 1 0 -0.579669 1.232318 -1.877115 10 1 0 -2.288764 -0.212924 1.888564 11 1 0 -3.770255 -0.997927 1.210830 12 1 0 -1.570653 -2.173673 0.626337 13 1 0 -2.582208 -1.726991 -0.802228 14 1 0 -0.346404 -1.179668 -1.405923 15 6 0 0.913694 0.967120 0.634810 16 6 0 0.372426 -0.354774 0.445533 17 6 0 1.605971 -1.147479 -0.024528 18 8 0 2.704689 -0.315104 -0.125637 19 1 0 0.353287 1.832863 0.965287 20 1 0 -0.028068 -0.817512 1.388874 21 6 0 2.292107 1.010633 0.257758 22 8 0 3.189022 1.842042 0.190316 23 8 0 1.741166 -2.325496 -0.327742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5123215 0.5551313 0.4529069 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.4752211324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.012243 -0.000363 0.001230 Ang= -1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.244238358924E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000979618 0.000717339 0.004487533 2 6 0.002081002 -0.000749262 0.002665820 3 6 -0.003192684 0.002813445 -0.003342815 4 6 -0.000872697 0.001863459 -0.003334503 5 6 0.002071066 -0.001050263 0.005337003 6 6 0.012810464 0.000335023 -0.010292879 7 1 -0.000508585 -0.000195758 -0.001002003 8 1 0.000164770 -0.000290512 0.000028956 9 1 -0.000403065 -0.000162185 0.000452572 10 1 0.000401301 -0.000278557 0.000225000 11 1 -0.000443662 0.001076262 -0.000395730 12 1 -0.000190561 0.000383058 -0.000171476 13 1 0.000613340 -0.000238254 0.000825641 14 1 0.000154188 0.000499711 -0.000186613 15 6 0.002652634 -0.005042262 -0.002641758 16 6 -0.014686729 0.000175614 0.006367788 17 6 -0.001436597 -0.001084383 -0.004691665 18 8 0.002967868 0.002074132 0.002213818 19 1 -0.001005662 -0.000664474 0.000528417 20 1 0.000424081 -0.001619671 0.000515699 21 6 -0.001687222 0.002207639 0.002555551 22 8 -0.000443706 -0.000096195 -0.000766375 23 8 -0.000449162 -0.000673904 0.000622016 ------------------------------------------------------------------- Cartesian Forces: Max 0.014686729 RMS 0.003291184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012889785 RMS 0.001396167 Search for a saddle point. Step number 66 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 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00776 0.00083 0.00279 0.00698 0.01026 Eigenvalues --- 0.01062 0.01420 0.01640 0.01905 0.01948 Eigenvalues --- 0.02356 0.02652 0.02997 0.03064 0.03195 Eigenvalues --- 0.03521 0.03719 0.03935 0.04084 0.04226 Eigenvalues --- 0.04606 0.04665 0.05252 0.05831 0.06034 Eigenvalues --- 0.06448 0.06622 0.06759 0.07225 0.08142 Eigenvalues --- 0.09558 0.09752 0.09909 0.10695 0.11682 Eigenvalues --- 0.12278 0.13967 0.14468 0.19582 0.22424 Eigenvalues --- 0.25358 0.26757 0.28326 0.30809 0.33957 Eigenvalues --- 0.34712 0.37741 0.38494 0.39536 0.39607 Eigenvalues --- 0.39670 0.40007 0.40164 0.40604 0.40910 Eigenvalues --- 0.43189 0.43990 0.45602 0.50856 0.56656 Eigenvalues --- 0.60657 0.93135 0.94199 Eigenvectors required to have negative eigenvalues: R8 D28 R16 D31 D34 1 -0.40153 0.26622 -0.24817 0.22349 0.18921 D27 D50 D44 D71 D40 1 0.15356 -0.14908 -0.14464 -0.14380 0.13949 RFO step: Lambda0=2.157075926D-03 Lambda=-4.00840437D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07545179 RMS(Int)= 0.00752147 Iteration 2 RMS(Cart)= 0.00609466 RMS(Int)= 0.00153635 Iteration 3 RMS(Cart)= 0.00011442 RMS(Int)= 0.00153529 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00153529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66498 -0.00169 0.00000 0.00835 0.00902 2.67400 R2 2.73288 -0.00324 0.00000 -0.02815 -0.02814 2.70474 R3 2.08582 -0.00027 0.00000 -0.00073 -0.00073 2.08509 R4 2.58405 -0.00539 0.00000 -0.01130 -0.01062 2.57343 R5 2.08472 0.00021 0.00000 -0.00071 -0.00071 2.08401 R6 2.79499 -0.00022 0.00000 0.00047 0.00195 2.79694 R7 2.08275 -0.00045 0.00000 -0.00033 -0.00033 2.08242 R8 7.77883 0.00139 0.00000 -0.19767 -0.20050 7.57834 R9 2.87703 -0.00353 0.00000 -0.01055 -0.00738 2.86965 R10 2.13129 -0.00004 0.00000 0.00048 0.00048 2.13177 R11 2.12288 -0.00039 0.00000 -0.00121 -0.00121 2.12167 R12 2.87535 0.00226 0.00000 -0.00415 -0.00270 2.87265 R13 2.11938 0.00015 0.00000 -0.00106 -0.00106 2.11831 R14 2.12252 0.00008 0.00000 0.00120 0.00120 2.12372 R15 2.14085 0.00050 0.00000 -0.00692 -0.00692 2.13393 R16 2.98296 0.01289 0.00000 0.12324 0.12418 3.10714 R17 2.72291 0.00013 0.00000 -0.00978 -0.01419 2.70872 R18 2.04648 0.00021 0.00000 -0.00001 -0.00001 2.04647 R19 2.70177 0.00124 0.00000 0.01736 0.01482 2.71659 R20 2.90979 -0.00031 0.00000 -0.00897 -0.00839 2.90140 R21 2.12492 0.00071 0.00000 -0.00726 -0.00726 2.11766 R22 2.61183 -0.00355 0.00000 -0.00380 -0.00010 2.61173 R23 2.31284 -0.00050 0.00000 -0.00085 -0.00085 2.31199 R24 2.72199 0.00062 0.00000 -0.00620 -0.00437 2.71762 R25 2.31462 0.00078 0.00000 -0.00138 -0.00138 2.31324 A1 2.12733 0.00117 0.00000 -0.00490 -0.00394 2.12339 A2 2.08239 -0.00034 0.00000 -0.00329 -0.00381 2.07858 A3 2.07095 -0.00083 0.00000 0.00781 0.00733 2.07828 A4 2.12113 -0.00119 0.00000 -0.01234 -0.01073 2.11040 A5 2.06051 0.00087 0.00000 0.00449 0.00367 2.06418 A6 2.10112 0.00032 0.00000 0.00783 0.00703 2.10815 A7 2.11378 0.00143 0.00000 0.01045 0.00819 2.12197 A8 2.12553 -0.00155 0.00000 -0.00867 -0.00682 2.11871 A9 1.03380 0.00160 0.00000 0.05113 0.05205 1.08585 A10 2.04372 0.00013 0.00000 -0.00186 -0.00146 2.04227 A11 1.32174 0.00055 0.00000 -0.00842 -0.01083 1.31091 A12 2.44435 -0.00147 0.00000 -0.05366 -0.05345 2.39090 A13 1.95278 0.00043 0.00000 -0.00146 -0.00074 1.95203 A14 1.88548 -0.00091 0.00000 -0.00709 -0.00722 1.87826 A15 1.92089 0.00106 0.00000 0.00791 0.00761 1.92850 A16 1.91408 0.00117 0.00000 0.00362 0.00323 1.91732 A17 1.92254 -0.00184 0.00000 -0.00435 -0.00440 1.91814 A18 1.86566 0.00011 0.00000 0.00148 0.00161 1.86727 A19 1.97433 -0.00182 0.00000 -0.01668 -0.01623 1.95811 A20 1.90467 0.00114 0.00000 0.01229 0.01229 1.91696 A21 1.90951 -0.00041 0.00000 -0.00268 -0.00296 1.90655 A22 1.92085 0.00064 0.00000 0.00769 0.00752 1.92837 A23 1.88089 0.00088 0.00000 0.00184 0.00169 1.88258 A24 1.87066 -0.00039 0.00000 -0.00204 -0.00198 1.86868 A25 1.95174 0.00022 0.00000 0.01591 0.01450 1.96624 A26 1.91558 0.00013 0.00000 0.02633 0.02590 1.94149 A27 1.95216 -0.00002 0.00000 -0.00497 -0.00464 1.94752 A28 1.89301 0.00007 0.00000 0.01546 0.01547 1.90848 A29 1.93457 -0.00076 0.00000 -0.02864 -0.02879 1.90578 A30 1.81073 0.00037 0.00000 -0.02549 -0.02507 1.78566 A31 1.14524 0.00052 0.00000 0.04993 0.05202 1.19726 A32 1.08667 0.00076 0.00000 0.00103 0.00099 1.08766 A33 2.78964 -0.00081 0.00000 -0.07960 -0.08330 2.70634 A34 2.18842 0.00099 0.00000 0.02258 0.01908 2.20750 A35 1.93419 -0.00078 0.00000 -0.01905 -0.01148 1.92271 A36 2.15923 -0.00019 0.00000 -0.00276 -0.00694 2.15229 A37 2.06362 -0.00094 0.00000 0.01167 0.01026 2.07388 A38 1.91379 0.00060 0.00000 -0.04618 -0.04153 1.87225 A39 1.81075 0.00003 0.00000 -0.03266 -0.03343 1.77732 A40 1.78386 0.00011 0.00000 0.01551 0.01246 1.79632 A41 1.98354 -0.00028 0.00000 0.01731 0.01749 2.00102 A42 1.90665 0.00065 0.00000 0.03654 0.03619 1.94284 A43 1.92744 0.00067 0.00000 -0.00284 -0.00345 1.92400 A44 2.29113 -0.00031 0.00000 0.00502 0.00530 2.29643 A45 2.06432 -0.00035 0.00000 -0.00194 -0.00167 2.06265 A46 1.88297 0.00062 0.00000 -0.00257 -0.00147 1.88149 A47 1.89477 -0.00059 0.00000 0.00825 0.00301 1.89779 A48 2.40561 0.00052 0.00000 -0.00801 -0.00539 2.40022 A49 1.98269 0.00007 0.00000 -0.00029 0.00234 1.98503 D1 0.04057 0.00022 0.00000 -0.01276 -0.01263 0.02793 D2 -3.13221 0.00030 0.00000 -0.01321 -0.01370 3.13728 D3 -3.02369 0.00032 0.00000 -0.00741 -0.00687 -3.03056 D4 0.08672 0.00040 0.00000 -0.00786 -0.00794 0.07879 D5 0.38957 -0.00037 0.00000 0.02082 0.02083 0.41040 D6 2.49123 -0.00004 0.00000 0.06842 0.06923 2.56046 D7 -1.79206 0.00048 0.00000 0.05032 0.05139 -1.74067 D8 -2.82887 -0.00045 0.00000 0.01504 0.01459 -2.81428 D9 -0.72721 -0.00012 0.00000 0.06264 0.06299 -0.66422 D10 1.27269 0.00040 0.00000 0.04454 0.04515 1.31784 D11 -0.03415 -0.00015 0.00000 0.00526 0.00504 -0.02910 D12 3.08862 0.00017 0.00000 -0.00001 -0.00018 3.08845 D13 0.76913 0.00110 0.00000 0.04737 0.04525 0.81438 D14 3.13934 -0.00025 0.00000 0.00579 0.00621 -3.13763 D15 -0.02107 0.00008 0.00000 0.00052 0.00099 -0.02008 D16 -2.34057 0.00101 0.00000 0.04789 0.04642 -2.29414 D17 -0.40053 -0.00065 0.00000 -0.00540 -0.00501 -0.40555 D18 1.70802 0.00046 0.00000 -0.00649 -0.00621 1.70181 D19 -2.54409 0.00065 0.00000 -0.00444 -0.00429 -2.54837 D20 2.75903 -0.00094 0.00000 -0.00029 0.00005 2.75908 D21 -1.41560 0.00017 0.00000 -0.00139 -0.00115 -1.41675 D22 0.61548 0.00036 0.00000 0.00066 0.00078 0.61626 D23 -1.09247 -0.00232 0.00000 -0.06606 -0.06604 -1.15851 D24 1.01608 -0.00121 0.00000 -0.06716 -0.06724 0.94885 D25 3.04716 -0.00102 0.00000 -0.06511 -0.06531 2.98185 D26 -1.90257 -0.00041 0.00000 0.09234 0.09179 -1.81079 D27 1.53431 0.00037 0.00000 0.18187 0.18166 1.71598 D28 -0.43412 -0.00069 0.00000 0.23286 0.22931 -0.20482 D29 0.55005 -0.00058 0.00000 0.06230 0.06199 0.61204 D30 -2.29625 0.00020 0.00000 0.15184 0.15187 -2.14439 D31 2.01850 -0.00086 0.00000 0.20282 0.19951 2.21801 D32 2.56346 -0.00014 0.00000 0.03398 0.03520 2.59866 D33 -0.28284 0.00064 0.00000 0.12352 0.12508 -0.15776 D34 -2.25128 -0.00042 0.00000 0.17450 0.17272 -2.07856 D35 0.81904 -0.00084 0.00000 0.00078 0.00089 0.81993 D36 2.96359 -0.00043 0.00000 0.00820 0.00826 2.97186 D37 -1.27790 -0.00047 0.00000 0.01125 0.01123 -1.26667 D38 -1.27283 -0.00075 0.00000 0.00820 0.00826 -1.26456 D39 0.87173 -0.00034 0.00000 0.01561 0.01564 0.88736 D40 2.91342 -0.00038 0.00000 0.01867 0.01860 2.93202 D41 2.96165 -0.00049 0.00000 0.00680 0.00698 2.96863 D42 -1.17698 -0.00008 0.00000 0.01422 0.01436 -1.16262 D43 0.86471 -0.00013 0.00000 0.01727 0.01732 0.88203 D44 -0.81265 0.00095 0.00000 -0.01577 -0.01532 -0.82797 D45 -2.92743 0.00060 0.00000 -0.06908 -0.06889 -2.99632 D46 1.37870 0.00051 0.00000 -0.03220 -0.03251 1.34618 D47 -2.94820 0.00028 0.00000 -0.02563 -0.02527 -2.97347 D48 1.22019 -0.00007 0.00000 -0.07894 -0.07883 1.14136 D49 -0.75686 -0.00016 0.00000 -0.04206 -0.04246 -0.79932 D50 1.30056 -0.00010 0.00000 -0.02840 -0.02797 1.27259 D51 -0.81423 -0.00046 0.00000 -0.08171 -0.08153 -0.89576 D52 -2.79128 -0.00054 0.00000 -0.04483 -0.04516 -2.83644 D53 -0.07213 -0.00001 0.00000 0.10367 0.10413 0.03200 D54 -2.10593 0.00001 0.00000 0.11142 0.11331 -1.99262 D55 2.14232 -0.00103 0.00000 0.10718 0.10610 2.24841 D56 -2.26324 0.00030 0.00000 0.10840 0.11017 -2.15307 D57 1.98614 0.00031 0.00000 0.11615 0.11935 2.10550 D58 -0.04879 -0.00072 0.00000 0.11191 0.11214 0.06335 D59 1.99135 0.00036 0.00000 0.11747 0.11790 2.10925 D60 -0.04245 0.00037 0.00000 0.12522 0.12708 0.08464 D61 -2.07738 -0.00066 0.00000 0.12098 0.11987 -1.95752 D62 0.71488 -0.00167 0.00000 -0.03339 -0.03722 0.67765 D63 2.81708 -0.00136 0.00000 -0.07373 -0.07485 2.74223 D64 -1.41410 -0.00065 0.00000 -0.01267 -0.01430 -1.42840 D65 1.03633 -0.00045 0.00000 0.07015 0.06794 1.10426 D66 3.13853 -0.00014 0.00000 0.02980 0.03032 -3.11434 D67 -1.09265 0.00057 0.00000 0.09087 0.09086 -1.00179 D68 -2.05106 -0.00093 0.00000 0.05493 0.05264 -1.99842 D69 0.05115 -0.00061 0.00000 0.01459 0.01502 0.06616 D70 2.10315 0.00009 0.00000 0.07565 0.07556 2.17871 D71 -1.37426 0.00086 0.00000 -0.12311 -0.12157 -1.49583 D72 1.78528 0.00028 0.00000 -0.12000 -0.11856 1.66671 D73 -0.05172 0.00052 0.00000 -0.00547 -0.00598 -0.05770 D74 3.10782 -0.00006 0.00000 -0.00236 -0.00298 3.10484 D75 -3.14019 0.00001 0.00000 -0.02134 -0.02167 3.12133 D76 0.01936 -0.00058 0.00000 -0.01823 -0.01867 0.00069 D77 2.16904 -0.00023 0.00000 -0.02135 -0.02239 2.14665 D78 -0.94518 -0.00091 0.00000 -0.03247 -0.03319 -0.97837 D79 -0.03437 0.00050 0.00000 -0.02005 -0.02002 -0.05440 D80 3.13459 -0.00017 0.00000 -0.03116 -0.03082 3.10377 D81 -2.14060 0.00047 0.00000 -0.06507 -0.06559 -2.20619 D82 1.02837 -0.00021 0.00000 -0.07618 -0.07640 0.95197 D83 0.00502 -0.00025 0.00000 0.01691 0.01652 0.02155 D84 3.12326 0.00032 0.00000 0.02652 0.02582 -3.13411 D85 0.02748 -0.00013 0.00000 -0.00726 -0.00689 0.02059 D86 -3.12726 0.00031 0.00000 -0.00965 -0.00920 -3.13646 Item Value Threshold Converged? Maximum Force 0.012890 0.000450 NO RMS Force 0.001396 0.000300 NO Maximum Displacement 0.431950 0.001800 NO RMS Displacement 0.078895 0.001200 NO Predicted change in Energy=-1.352465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529238 -0.057809 -1.105403 2 6 0 2.475738 -1.064482 -0.800401 3 6 0 2.902125 -1.259733 0.478101 4 6 0 2.425722 -0.409972 1.592363 5 6 0 1.933855 0.940644 1.102553 6 6 0 1.008582 0.814231 -0.096915 7 1 0 3.600989 -2.072959 0.732252 8 1 0 2.836441 -1.707892 -1.620221 9 1 0 1.125190 0.005949 -2.130160 10 1 0 1.585734 -0.960238 2.106363 11 1 0 3.238697 -0.267576 2.353504 12 1 0 1.421166 1.484525 1.937959 13 1 0 2.815136 1.565909 0.793738 14 1 0 0.795201 1.841402 -0.514700 15 6 0 -1.041060 -0.867418 -0.138145 16 6 0 -0.476543 0.328462 0.414857 17 6 0 -1.480858 1.409857 -0.008532 18 8 0 -2.474789 0.857855 -0.794346 19 1 0 -0.644042 -1.870478 -0.043200 20 1 0 -0.341832 0.310708 1.527209 21 6 0 -2.215606 -0.552381 -0.904799 22 8 0 -3.034872 -1.151797 -1.588873 23 8 0 -1.522949 2.611666 0.216685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415019 0.000000 3 C 2.415973 1.361799 0.000000 4 C 2.864549 2.481170 1.480079 0.000000 5 C 2.456765 2.816984 2.483777 1.518556 0.000000 6 C 1.431288 2.485358 2.866614 2.522027 1.520142 7 H 3.424902 2.152264 1.101971 2.210558 3.463851 8 H 2.167162 1.102809 2.146652 3.489123 3.904216 9 H 1.103380 2.176709 3.400364 3.965041 3.460928 10 H 3.336616 3.041751 2.115141 1.128082 2.177654 11 H 3.863973 3.341299 2.148207 1.122738 2.174232 12 H 3.413579 3.886923 3.443164 2.172024 1.120964 13 H 2.810112 3.094419 2.844547 2.166461 1.123823 14 H 2.120081 3.368975 3.878379 3.488123 2.173339 15 C 2.863125 3.584032 4.010284 3.901601 3.695746 16 C 2.546282 3.483261 3.733867 3.217910 2.580254 17 C 3.523896 4.733293 5.155004 4.597392 3.621455 18 O 4.119154 5.310662 5.917306 5.596318 4.800127 19 H 3.022778 3.309986 3.635941 3.772478 3.982550 20 H 3.250746 3.904819 3.753688 2.860591 2.399147 21 C 3.782684 4.720366 5.348265 5.272383 4.845267 22 O 4.718225 5.567417 6.287445 6.363069 6.025805 23 O 4.264957 5.526122 5.885351 5.158953 3.940377 6 7 8 9 10 6 C 0.000000 7 H 3.967866 0.000000 8 H 3.467367 2.500387 0.000000 9 H 2.191119 4.317967 2.475009 0.000000 10 H 2.887261 2.680967 4.001335 4.369639 0.000000 11 H 3.485437 2.453390 4.245799 4.964370 1.809183 12 H 2.181795 4.342931 4.985496 4.338591 2.456076 13 H 2.149865 3.723266 4.067607 3.720023 3.100940 14 H 1.129228 4.974893 4.241029 2.467284 3.917155 15 C 2.651542 4.874376 4.235323 3.069777 3.456368 16 C 1.644226 4.742766 4.389094 3.024347 2.962250 17 C 2.561229 6.205154 5.563899 3.641942 4.415214 18 O 3.552772 6.916303 5.956030 3.933191 5.311066 19 H 3.153048 4.320025 3.824551 3.317614 3.228166 20 H 2.171389 4.675432 4.907390 3.952389 2.380385 21 C 3.593841 6.230961 5.231655 3.601966 4.866583 22 O 4.737164 7.090191 5.897673 4.351952 5.919583 23 O 3.120540 6.961772 6.406020 4.394324 5.098362 11 12 13 14 15 11 H 0.000000 12 H 2.558506 0.000000 13 H 2.444165 1.805275 0.000000 14 H 4.317992 2.556311 2.422404 0.000000 15 C 4.988431 3.988032 4.654002 3.294140 0.000000 16 C 4.232803 2.693996 3.536944 2.184124 1.433395 17 C 5.537797 3.495160 4.373048 2.371262 2.322973 18 O 6.619627 4.799652 5.568362 3.426135 2.337252 19 H 4.836232 4.409775 4.947234 4.008963 1.082943 20 H 3.719860 2.157481 3.475623 2.793790 2.156456 21 C 6.359801 5.045430 5.716690 3.866179 1.437555 22 O 7.462027 6.264583 6.876434 4.978208 2.482089 23 O 5.960646 3.591802 4.499508 2.549912 3.530177 16 17 18 19 20 16 C 0.000000 17 C 1.535357 0.000000 18 O 2.394872 1.382067 0.000000 19 H 2.252379 3.385566 3.370408 0.000000 20 H 1.120620 2.205450 3.199764 2.704641 0.000000 21 C 2.354085 2.278932 1.438103 2.224757 3.189140 22 O 3.570875 3.387405 2.232413 2.936268 4.370509 23 O 2.519376 1.223454 2.236970 4.574891 2.899469 21 22 23 21 C 0.000000 22 O 1.224113 0.000000 23 O 3.427637 4.439550 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208912 0.589129 -1.226567 2 6 0 -2.345987 1.325328 -0.817481 3 6 0 -3.106784 0.911206 0.233322 4 6 0 -2.801905 -0.337991 0.966254 5 6 0 -1.998953 -1.308855 0.118492 6 6 0 -0.831569 -0.631044 -0.580521 7 1 0 -3.964523 1.504079 0.589868 8 1 0 -2.582853 2.260399 -1.352014 9 1 0 -0.554003 1.005332 -2.010988 10 1 0 -2.215005 -0.058354 1.888165 11 1 0 -3.748714 -0.829231 1.316650 12 1 0 -1.636310 -2.158389 0.753584 13 1 0 -2.665554 -1.749103 -0.671953 14 1 0 -0.362919 -1.352990 -1.311491 15 6 0 0.875597 0.938762 0.704771 16 6 0 0.381995 -0.391713 0.502744 17 6 0 1.615805 -1.139618 -0.022302 18 8 0 2.678175 -0.267400 -0.166221 19 1 0 0.316958 1.780429 1.095008 20 1 0 -0.030721 -0.881746 1.422158 21 6 0 2.240001 1.033635 0.262092 22 8 0 3.102488 1.897790 0.173747 23 8 0 1.785327 -2.312072 -0.328001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4781309 0.5649370 0.4626936 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.8880432976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.017005 0.000938 -0.001086 Ang= 1.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.254016173104E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240155 0.000074199 0.001581390 2 6 -0.000396539 0.000206133 0.000236094 3 6 0.000040154 0.000464219 0.000180672 4 6 -0.000136450 -0.000048784 -0.001281784 5 6 0.000537450 -0.000797431 0.002053400 6 6 0.002787373 0.000073818 -0.003989535 7 1 -0.000105744 -0.000069446 -0.000289524 8 1 0.000094306 0.000042425 0.000021430 9 1 -0.000160017 -0.000156031 0.000176847 10 1 0.000315733 0.000068195 0.000469812 11 1 0.000159990 0.000305826 -0.000436928 12 1 -0.000318867 -0.000180354 -0.000099483 13 1 0.000125265 0.000180608 0.000543956 14 1 -0.000389980 0.000060633 0.000237663 15 6 0.001698247 -0.000169560 -0.000903137 16 6 -0.004521511 0.000527785 0.001329942 17 6 -0.000946647 -0.001409691 -0.002124606 18 8 0.001351186 0.000773664 0.001108720 19 1 -0.000609123 -0.000316943 0.000902168 20 1 0.001012457 -0.000367239 -0.000202771 21 6 -0.000492114 0.000917574 0.000493792 22 8 -0.000094472 0.000026335 -0.000234832 23 8 -0.000190852 -0.000205935 0.000226715 ------------------------------------------------------------------- Cartesian Forces: Max 0.004521511 RMS 0.001052075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002226707 RMS 0.000370174 Search for a saddle point. Step number 67 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 65 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00774 -0.00113 0.00198 0.00701 0.01022 Eigenvalues --- 0.01061 0.01395 0.01645 0.01918 0.01955 Eigenvalues --- 0.02390 0.02673 0.03031 0.03080 0.03218 Eigenvalues --- 0.03515 0.03762 0.03935 0.04099 0.04229 Eigenvalues --- 0.04629 0.04833 0.05364 0.05840 0.06020 Eigenvalues --- 0.06446 0.06647 0.06762 0.07240 0.08220 Eigenvalues --- 0.09575 0.09775 0.09935 0.10781 0.11810 Eigenvalues --- 0.12343 0.13952 0.14506 0.19709 0.22415 Eigenvalues --- 0.25440 0.26863 0.28497 0.30847 0.33959 Eigenvalues --- 0.34821 0.37739 0.38495 0.39546 0.39607 Eigenvalues --- 0.39670 0.40031 0.40164 0.40614 0.40988 Eigenvalues --- 0.43201 0.44001 0.45649 0.50923 0.57051 Eigenvalues --- 0.61082 0.93134 0.94207 Eigenvectors required to have negative eigenvalues: R8 R16 D28 D31 D70 1 -0.35064 -0.26508 0.23090 0.18926 -0.16897 D81 D34 D50 D26 D40 1 0.15842 0.15428 -0.15397 0.15081 0.14419 RFO step: Lambda0=2.790683809D-04 Lambda=-1.20446227D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09190618 RMS(Int)= 0.00612462 Iteration 2 RMS(Cart)= 0.00664580 RMS(Int)= 0.00114227 Iteration 3 RMS(Cart)= 0.00005329 RMS(Int)= 0.00114132 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00114132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67400 -0.00058 0.00000 0.00120 0.00080 2.67480 R2 2.70474 -0.00126 0.00000 -0.00976 -0.01049 2.69425 R3 2.08509 -0.00011 0.00000 0.00020 0.00020 2.08528 R4 2.57343 -0.00061 0.00000 -0.01354 -0.01323 2.56020 R5 2.08401 -0.00001 0.00000 -0.00014 -0.00014 2.08387 R6 2.79694 -0.00052 0.00000 -0.00870 -0.00923 2.78771 R7 2.08242 -0.00008 0.00000 0.00027 0.00027 2.08269 R8 7.57834 0.00055 0.00000 -0.06313 -0.06235 7.51599 R9 2.86965 -0.00074 0.00000 -0.03008 -0.03051 2.83914 R10 2.13177 -0.00005 0.00000 0.00138 0.00138 2.13315 R11 2.12167 -0.00014 0.00000 0.00337 0.00337 2.12504 R12 2.87265 0.00141 0.00000 0.01216 0.01209 2.88475 R13 2.11831 -0.00002 0.00000 0.00140 0.00140 2.11972 R14 2.12372 0.00005 0.00000 0.00136 0.00136 2.12508 R15 2.13393 0.00004 0.00000 -0.00021 -0.00021 2.13372 R16 3.10714 0.00223 0.00000 0.04747 0.04673 3.15387 R17 2.70872 -0.00088 0.00000 -0.01310 -0.01236 2.69637 R18 2.04647 0.00015 0.00000 -0.00062 -0.00062 2.04585 R19 2.71659 0.00045 0.00000 0.00305 0.00407 2.72066 R20 2.90140 -0.00026 0.00000 -0.00502 -0.00600 2.89540 R21 2.11766 -0.00007 0.00000 0.00325 0.00325 2.12091 R22 2.61173 -0.00202 0.00000 -0.02224 -0.02292 2.58881 R23 2.31199 -0.00015 0.00000 0.00743 0.00743 2.31942 R24 2.71762 -0.00033 0.00000 0.00062 0.00115 2.71877 R25 2.31324 0.00018 0.00000 -0.00078 -0.00078 2.31246 A1 2.12339 0.00041 0.00000 0.00824 0.00712 2.13050 A2 2.07858 -0.00018 0.00000 -0.00305 -0.00264 2.07594 A3 2.07828 -0.00024 0.00000 -0.00675 -0.00628 2.07200 A4 2.11040 0.00000 0.00000 0.00736 0.00739 2.11780 A5 2.06418 0.00005 0.00000 0.00090 0.00085 2.06503 A6 2.10815 -0.00005 0.00000 -0.00793 -0.00797 2.10017 A7 2.12197 0.00004 0.00000 -0.01087 -0.01149 2.11049 A8 2.11871 -0.00006 0.00000 -0.00076 -0.00064 2.11806 A9 1.08585 0.00003 0.00000 0.01513 0.01599 1.10184 A10 2.04227 0.00002 0.00000 0.01128 0.01164 2.05390 A11 1.31091 0.00006 0.00000 0.00031 -0.00108 1.30983 A12 2.39090 -0.00011 0.00000 -0.04806 -0.04720 2.34370 A13 1.95203 0.00024 0.00000 0.03992 0.03941 1.99144 A14 1.87826 -0.00016 0.00000 0.00187 0.00127 1.87953 A15 1.92850 0.00011 0.00000 -0.02188 -0.02124 1.90725 A16 1.91732 0.00017 0.00000 -0.00099 -0.00165 1.91567 A17 1.91814 -0.00039 0.00000 -0.01469 -0.01398 1.90416 A18 1.86727 0.00003 0.00000 -0.00581 -0.00597 1.86130 A19 1.95811 -0.00027 0.00000 0.01494 0.01294 1.97104 A20 1.91696 0.00028 0.00000 0.00651 0.00652 1.92348 A21 1.90655 -0.00022 0.00000 -0.00723 -0.00604 1.90051 A22 1.92837 0.00009 0.00000 -0.01389 -0.01292 1.91545 A23 1.88258 0.00019 0.00000 0.00346 0.00366 1.88624 A24 1.86868 -0.00008 0.00000 -0.00480 -0.00511 1.86358 A25 1.96624 -0.00015 0.00000 0.00491 0.00503 1.97127 A26 1.94149 0.00026 0.00000 0.00795 0.00785 1.94934 A27 1.94752 0.00013 0.00000 -0.00505 -0.00593 1.94159 A28 1.90848 0.00026 0.00000 0.01527 0.01506 1.92354 A29 1.90578 -0.00024 0.00000 -0.01007 -0.01040 1.89538 A30 1.78566 -0.00027 0.00000 -0.01463 -0.01349 1.77217 A31 1.19726 0.00024 0.00000 0.04698 0.04437 1.24163 A32 1.08766 0.00020 0.00000 -0.07327 -0.06720 1.02046 A33 2.70634 -0.00006 0.00000 0.09540 0.09377 2.80011 A34 2.20750 0.00033 0.00000 0.01482 0.01310 2.22060 A35 1.92271 -0.00031 0.00000 -0.00960 -0.01420 1.90851 A36 2.15229 -0.00001 0.00000 -0.00583 0.00038 2.15268 A37 2.07388 -0.00027 0.00000 0.02490 0.02353 2.09741 A38 1.87225 0.00026 0.00000 0.01920 0.02025 1.89250 A39 1.77732 -0.00031 0.00000 -0.02058 -0.02092 1.75640 A40 1.79632 -0.00010 0.00000 0.01528 0.01348 1.80980 A41 2.00102 0.00010 0.00000 -0.03380 -0.03284 1.96819 A42 1.94284 0.00040 0.00000 -0.00227 -0.00189 1.94095 A43 1.92400 0.00054 0.00000 -0.00290 -0.00570 1.91830 A44 2.29643 -0.00024 0.00000 -0.01776 -0.01643 2.28000 A45 2.06265 -0.00030 0.00000 0.02043 0.02178 2.08443 A46 1.88149 -0.00003 0.00000 0.00462 0.00257 1.88406 A47 1.89779 -0.00009 0.00000 0.00204 0.00226 1.90005 A48 2.40022 0.00017 0.00000 0.00308 0.00296 2.40318 A49 1.98503 -0.00008 0.00000 -0.00522 -0.00535 1.97968 D1 0.02793 -0.00005 0.00000 -0.03289 -0.03284 -0.00491 D2 3.13728 0.00004 0.00000 -0.02124 -0.02156 3.11571 D3 -3.03056 0.00003 0.00000 -0.01051 -0.01002 -3.04058 D4 0.07879 0.00012 0.00000 0.00115 0.00126 0.08005 D5 0.41040 -0.00028 0.00000 -0.00576 -0.00557 0.40483 D6 2.56046 0.00015 0.00000 0.02388 0.02426 2.58471 D7 -1.74067 0.00005 0.00000 0.00765 0.00883 -1.73184 D8 -2.81428 -0.00035 0.00000 -0.02797 -0.02817 -2.84245 D9 -0.66422 0.00007 0.00000 0.00166 0.00165 -0.66257 D10 1.31784 -0.00003 0.00000 -0.01456 -0.01378 1.30406 D11 -0.02910 0.00006 0.00000 0.00374 0.00388 -0.02522 D12 3.08845 0.00005 0.00000 -0.01400 -0.01407 3.07437 D13 0.81438 0.00015 0.00000 0.03744 0.03583 0.85022 D14 -3.13763 -0.00003 0.00000 -0.00838 -0.00779 3.13776 D15 -0.02008 -0.00005 0.00000 -0.02612 -0.02575 -0.04583 D16 -2.29414 0.00006 0.00000 0.02532 0.02416 -2.26999 D17 -0.40555 -0.00015 0.00000 0.04744 0.04781 -0.35774 D18 1.70181 0.00011 0.00000 0.07170 0.07152 1.77333 D19 -2.54837 0.00011 0.00000 0.05398 0.05387 -2.49450 D20 2.75908 -0.00013 0.00000 0.06458 0.06527 2.82435 D21 -1.41675 0.00012 0.00000 0.08884 0.08898 -1.32776 D22 0.61626 0.00012 0.00000 0.07112 0.07133 0.68759 D23 -1.15851 -0.00022 0.00000 0.01193 0.01278 -1.14572 D24 0.94885 0.00004 0.00000 0.03619 0.03650 0.98535 D25 2.98185 0.00004 0.00000 0.01847 0.01885 3.00070 D26 -1.81079 0.00009 0.00000 0.09259 0.09210 -1.71868 D27 1.71598 0.00025 0.00000 -0.00612 -0.00819 1.70779 D28 -0.20482 -0.00012 0.00000 0.13988 0.14141 -0.06341 D29 0.61204 0.00006 0.00000 0.06057 0.06068 0.67272 D30 -2.14439 0.00022 0.00000 -0.03814 -0.03961 -2.18399 D31 2.21801 -0.00015 0.00000 0.10786 0.10999 2.32799 D32 2.59866 0.00014 0.00000 0.06878 0.06859 2.66725 D33 -0.15776 0.00029 0.00000 -0.02993 -0.03170 -0.18946 D34 -2.07856 -0.00008 0.00000 0.11607 0.11789 -1.96066 D35 0.81993 -0.00036 0.00000 -0.07971 -0.08047 0.73946 D36 2.97186 -0.00022 0.00000 -0.08241 -0.08324 2.88862 D37 -1.26667 -0.00028 0.00000 -0.08868 -0.08921 -1.35588 D38 -1.26456 -0.00042 0.00000 -0.10697 -0.10708 -1.37165 D39 0.88736 -0.00029 0.00000 -0.10967 -0.10985 0.77751 D40 2.93202 -0.00035 0.00000 -0.11594 -0.11582 2.81620 D41 2.96863 -0.00032 0.00000 -0.09055 -0.09072 2.87791 D42 -1.16262 -0.00019 0.00000 -0.09325 -0.09349 -1.25612 D43 0.88203 -0.00025 0.00000 -0.09952 -0.09946 0.78257 D44 -0.82797 0.00054 0.00000 0.06854 0.06813 -0.75983 D45 -2.99632 0.00011 0.00000 0.04340 0.04266 -2.95366 D46 1.34618 0.00042 0.00000 0.05797 0.05630 1.40248 D47 -2.97347 0.00030 0.00000 0.05965 0.06003 -2.91344 D48 1.14136 -0.00013 0.00000 0.03450 0.03455 1.17591 D49 -0.79932 0.00018 0.00000 0.04907 0.04819 -0.75113 D50 1.27259 0.00023 0.00000 0.07101 0.07108 1.34367 D51 -0.89576 -0.00020 0.00000 0.04587 0.04560 -0.85016 D52 -2.83644 0.00011 0.00000 0.06044 0.05924 -2.77720 D53 0.03200 -0.00002 0.00000 0.12507 0.12470 0.15670 D54 -1.99262 0.00008 0.00000 0.07529 0.07513 -1.91749 D55 2.24841 -0.00032 0.00000 0.07965 0.07909 2.32750 D56 -2.15307 0.00026 0.00000 0.12966 0.12986 -2.02321 D57 2.10550 0.00036 0.00000 0.07988 0.08029 2.18578 D58 0.06335 -0.00005 0.00000 0.08424 0.08425 0.14759 D59 2.10925 0.00019 0.00000 0.12365 0.12353 2.23278 D60 0.08464 0.00029 0.00000 0.07387 0.07395 0.15859 D61 -1.95752 -0.00011 0.00000 0.07822 0.07792 -1.87960 D62 0.67765 -0.00033 0.00000 -0.06933 -0.07177 0.60588 D63 2.74223 -0.00023 0.00000 -0.01964 -0.02094 2.72130 D64 -1.42840 0.00025 0.00000 -0.03051 -0.03207 -1.46047 D65 1.10426 0.00001 0.00000 -0.19248 -0.19279 0.91147 D66 -3.11434 0.00011 0.00000 -0.14279 -0.14196 3.02689 D67 -1.00179 0.00059 0.00000 -0.15366 -0.15309 -1.15487 D68 -1.99842 -0.00031 0.00000 -0.17500 -0.17581 -2.17423 D69 0.06616 -0.00021 0.00000 -0.12531 -0.12497 -0.05881 D70 2.17871 0.00027 0.00000 -0.13618 -0.13610 2.04261 D71 -1.49583 0.00024 0.00000 -0.02534 -0.02439 -1.52022 D72 1.66671 0.00012 0.00000 -0.01849 -0.01740 1.64931 D73 -0.05770 0.00014 0.00000 0.07376 0.07328 0.01558 D74 3.10484 0.00002 0.00000 0.08061 0.08027 -3.09808 D75 3.12133 -0.00018 0.00000 0.09003 0.08911 -3.07275 D76 0.00069 -0.00030 0.00000 0.09688 0.09610 0.09678 D77 2.14665 -0.00006 0.00000 0.18748 0.18745 2.33410 D78 -0.97837 -0.00025 0.00000 0.20473 0.20461 -0.77376 D79 -0.05440 0.00017 0.00000 0.14022 0.14066 0.08626 D80 3.10377 -0.00001 0.00000 0.15747 0.15782 -3.02160 D81 -2.20619 -0.00010 0.00000 0.17245 0.17268 -2.03352 D82 0.95197 -0.00028 0.00000 0.18971 0.18984 1.14181 D83 0.02155 -0.00012 0.00000 -0.10084 -0.10015 -0.07861 D84 -3.13411 0.00004 0.00000 -0.11586 -0.11548 3.03359 D85 0.02059 0.00000 0.00000 0.02047 0.02048 0.04107 D86 -3.13646 0.00009 0.00000 0.01550 0.01544 -3.12102 Item Value Threshold Converged? Maximum Force 0.002227 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.602406 0.001800 NO RMS Displacement 0.093438 0.001200 NO Predicted change in Energy=-6.648296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581431 0.015212 -1.104243 2 6 0 2.486087 -1.034107 -0.814405 3 6 0 2.892578 -1.283952 0.453594 4 6 0 2.428991 -0.447670 1.576942 5 6 0 1.920697 0.905046 1.165811 6 6 0 1.047245 0.857238 -0.085240 7 1 0 3.547200 -2.139040 0.687999 8 1 0 2.841581 -1.663293 -1.647338 9 1 0 1.201760 0.123596 -2.134670 10 1 0 1.613592 -1.014942 2.113173 11 1 0 3.268477 -0.317011 2.313650 12 1 0 1.350330 1.377160 2.008434 13 1 0 2.798713 1.574644 0.952910 14 1 0 0.854092 1.902411 -0.466308 15 6 0 -1.018720 -0.858842 -0.129392 16 6 0 -0.488047 0.373635 0.355688 17 6 0 -1.488238 1.421050 -0.144429 18 8 0 -2.546876 0.801366 -0.754355 19 1 0 -0.557152 -1.836706 -0.076524 20 1 0 -0.399680 0.398196 1.474272 21 6 0 -2.272390 -0.610411 -0.792235 22 8 0 -3.150499 -1.262214 -1.341348 23 8 0 -1.449909 2.647106 -0.102095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415442 0.000000 3 C 2.415324 1.354799 0.000000 4 C 2.849802 2.462866 1.475192 0.000000 5 C 2.461717 2.828645 2.498703 1.502409 0.000000 6 C 1.425738 2.485786 2.877549 2.524848 1.526543 7 H 3.423037 2.145707 1.102113 2.213898 3.484290 8 H 2.168019 1.102737 2.135513 3.470440 3.918954 9 H 1.103484 2.175516 3.396935 3.950761 3.467090 10 H 3.378464 3.054886 2.112434 1.128812 2.162907 11 H 3.826028 3.303194 2.129809 1.124521 2.151155 12 H 3.405448 3.882342 3.446386 2.163262 1.121706 13 H 2.854029 3.166499 2.903394 2.148456 1.124544 14 H 2.120733 3.377531 3.892885 3.489708 2.190022 15 C 2.911201 3.575420 3.977291 3.868766 3.664563 16 C 2.557852 3.492324 3.766405 3.267280 2.596294 17 C 3.510056 4.719314 5.183264 4.669039 3.688337 18 O 4.217035 5.357545 5.949400 5.635095 4.863846 19 H 3.009875 3.232636 3.533724 3.685163 3.898761 20 H 3.274175 3.951859 3.835410 2.954220 2.395036 21 C 3.916719 4.777354 5.355618 5.267112 4.869552 22 O 4.907056 5.665757 6.304052 6.349064 6.058044 23 O 4.137656 5.436063 5.883808 5.238575 4.000418 6 7 8 9 10 6 C 0.000000 7 H 3.978110 0.000000 8 H 3.465958 2.485565 0.000000 9 H 2.182262 4.311389 2.473758 0.000000 10 H 2.942589 2.652085 4.008710 4.417018 0.000000 11 H 3.473817 2.457686 4.205252 4.924734 1.807192 12 H 2.178452 4.351259 4.983258 4.331144 2.408824 13 H 2.158718 3.797612 4.152994 3.766822 3.075171 14 H 1.129118 4.991853 4.249611 2.463430 3.967558 15 C 2.686092 4.811929 4.225307 3.149104 3.461579 16 C 1.668956 4.765206 4.387210 3.019909 3.071447 17 C 2.598089 6.222767 5.524422 3.588946 4.544467 18 O 3.656303 6.918392 5.992281 4.051779 5.369469 19 H 3.135522 4.185883 3.748188 3.342532 3.190956 20 H 2.176325 4.757485 4.949743 3.957838 2.541343 21 C 3.697812 6.196405 5.290790 3.796132 4.868871 22 O 4.867334 7.053102 6.013278 4.635945 5.889943 23 O 3.072408 6.964377 6.275683 4.186981 5.263369 11 12 13 14 15 11 H 0.000000 12 H 2.577336 0.000000 13 H 2.377109 1.803037 0.000000 14 H 4.299216 2.578079 2.429643 0.000000 15 C 4.964080 3.896460 4.654677 3.353424 0.000000 16 C 4.292095 2.668007 3.549913 2.194122 1.426855 17 C 5.629330 3.562895 4.427832 2.412846 2.327785 18 O 6.669465 4.811732 5.664630 3.586343 2.341395 19 H 4.760026 4.279541 4.894780 4.015537 1.082616 20 H 3.830334 2.075147 3.447545 2.756893 2.129575 21 C 6.358759 4.991822 5.791034 4.024350 1.439711 22 O 7.446857 6.200387 6.978861 5.178542 2.485162 23 O 6.073300 3.729401 4.507105 2.448600 3.532469 16 17 18 19 20 16 C 0.000000 17 C 1.532181 0.000000 18 O 2.377799 1.369939 0.000000 19 H 2.253262 3.388880 3.373112 0.000000 20 H 1.122337 2.202585 3.120861 2.724803 0.000000 21 C 2.338793 2.271867 1.438712 2.226676 3.108277 22 O 3.555923 3.375742 2.228741 2.941984 4.272199 23 O 2.510660 1.227385 2.244000 4.571896 2.940324 21 22 23 21 C 0.000000 22 O 1.223703 0.000000 23 O 3.429896 4.439656 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268991 0.367437 -1.308569 2 6 0 -2.358599 1.202632 -0.964070 3 6 0 -3.093554 0.977830 0.151630 4 6 0 -2.802141 -0.168573 1.033123 5 6 0 -2.019339 -1.267389 0.372019 6 6 0 -0.883608 -0.744603 -0.503848 7 1 0 -3.901840 1.663446 0.453717 8 1 0 -2.587263 2.060567 -1.618050 9 1 0 -0.638070 0.641449 -2.171432 10 1 0 -2.232654 0.221572 1.926257 11 1 0 -3.767977 -0.589817 1.425883 12 1 0 -1.609618 -1.970016 1.144463 13 1 0 -2.712930 -1.868267 -0.277962 14 1 0 -0.454729 -1.582370 -1.127641 15 6 0 0.861007 0.988931 0.576090 16 6 0 0.411593 -0.361638 0.476563 17 6 0 1.643806 -1.117441 -0.031366 18 8 0 2.718384 -0.269955 -0.092857 19 1 0 0.264411 1.862498 0.806334 20 1 0 0.057736 -0.775116 1.458124 21 6 0 2.260743 1.051514 0.245042 22 8 0 3.142728 1.898508 0.198664 23 8 0 1.773566 -2.283071 -0.393229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4804699 0.5529337 0.4604406 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.1108005701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999348 0.036011 -0.002428 0.001262 Ang= 4.14 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) = -0.235112923717E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003566123 -0.001290304 0.000125928 2 6 -0.000227734 0.000568342 -0.008666354 3 6 -0.000762887 -0.000664534 0.003161156 4 6 0.003788130 -0.008391402 0.009764535 5 6 -0.005107002 0.008783665 -0.007403070 6 6 0.000087439 -0.001112761 0.001670834 7 1 0.000384097 0.000784837 0.000627351 8 1 -0.000453881 0.000062033 -0.001026688 9 1 0.000687683 0.000058811 -0.000411116 10 1 -0.000104768 -0.000695206 0.000137161 11 1 0.000303318 -0.000119415 0.001143983 12 1 0.000474778 -0.000097370 0.000539758 13 1 -0.000622489 0.000845250 -0.000706425 14 1 -0.000712577 -0.000479676 0.001667310 15 6 -0.001869818 -0.002058719 -0.004784776 16 6 0.007829106 0.003552279 0.005475007 17 6 0.008711126 0.008077027 0.004050575 18 8 -0.007159648 0.000511590 -0.005191270 19 1 -0.001109853 -0.000581012 0.002432221 20 1 0.002731991 0.001755514 0.000063219 21 6 -0.000512108 -0.002905333 -0.002761848 22 8 0.000350725 -0.000098463 0.000064086 23 8 -0.003139507 -0.006505156 0.000028423 ------------------------------------------------------------------- Cartesian Forces: Max 0.009764535 RMS 0.003633418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009735579 RMS 0.001761721 Search for a saddle point. Step number 68 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 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00792 0.00061 0.00324 0.00711 0.01013 Eigenvalues --- 0.01054 0.01414 0.01651 0.01884 0.01961 Eigenvalues --- 0.02353 0.02680 0.03053 0.03111 0.03226 Eigenvalues --- 0.03507 0.03782 0.03936 0.04103 0.04305 Eigenvalues --- 0.04617 0.04909 0.05454 0.05842 0.06075 Eigenvalues --- 0.06441 0.06624 0.06750 0.07268 0.08303 Eigenvalues --- 0.09581 0.09783 0.09952 0.10855 0.12029 Eigenvalues --- 0.12625 0.14060 0.14615 0.19926 0.22537 Eigenvalues --- 0.25551 0.27050 0.28809 0.30917 0.34104 Eigenvalues --- 0.34949 0.37792 0.38513 0.39564 0.39609 Eigenvalues --- 0.39672 0.40044 0.40219 0.40629 0.41107 Eigenvalues --- 0.43238 0.44052 0.45698 0.51110 0.57352 Eigenvalues --- 0.61377 0.93174 0.94222 Eigenvectors required to have negative eigenvalues: R8 R16 D28 D31 D34 1 -0.37053 -0.26171 0.25220 0.21401 0.18125 D70 D50 D81 D26 D82 1 -0.16133 -0.14921 0.14849 0.14197 0.13716 RFO step: Lambda0=1.305590281D-06 Lambda=-3.48830116D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05035495 RMS(Int)= 0.00215986 Iteration 2 RMS(Cart)= 0.00243089 RMS(Int)= 0.00063562 Iteration 3 RMS(Cart)= 0.00000948 RMS(Int)= 0.00063559 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67480 -0.00009 0.00000 0.00129 0.00131 2.67611 R2 2.69425 0.00087 0.00000 -0.00376 -0.00363 2.69062 R3 2.08528 0.00015 0.00000 -0.00073 -0.00073 2.08455 R4 2.56020 0.00827 0.00000 0.01839 0.01828 2.57848 R5 2.08387 0.00059 0.00000 -0.00035 -0.00035 2.08352 R6 2.78771 0.00299 0.00000 0.00684 0.00784 2.79555 R7 2.08269 -0.00025 0.00000 0.00060 0.00060 2.08329 R8 7.51599 -0.00031 0.00000 -0.09645 -0.09748 7.41851 R9 2.83914 0.00974 0.00000 0.03818 0.03960 2.87874 R10 2.13315 0.00049 0.00000 -0.00246 -0.00246 2.13068 R11 2.12504 0.00096 0.00000 -0.00109 -0.00109 2.12395 R12 2.88475 -0.00283 0.00000 -0.02568 -0.02532 2.85943 R13 2.11972 0.00012 0.00000 0.00022 0.00022 2.11994 R14 2.12508 0.00015 0.00000 -0.00057 -0.00057 2.12450 R15 2.13372 -0.00088 0.00000 -0.00436 -0.00436 2.12937 R16 3.15387 -0.00518 0.00000 0.02055 0.02110 3.17497 R17 2.69637 0.00700 0.00000 0.00368 0.00127 2.69764 R18 2.04585 0.00017 0.00000 0.00118 0.00118 2.04703 R19 2.72066 0.00208 0.00000 0.00594 0.00496 2.72562 R20 2.89540 0.00083 0.00000 -0.00191 -0.00183 2.89357 R21 2.12091 0.00032 0.00000 -0.00594 -0.00594 2.11497 R22 2.58881 0.00771 0.00000 0.02782 0.02942 2.61822 R23 2.31942 -0.00660 0.00000 -0.00919 -0.00919 2.31023 R24 2.71877 0.00211 0.00000 -0.00794 -0.00697 2.71180 R25 2.31246 -0.00023 0.00000 -0.00061 -0.00061 2.31186 A1 2.13050 0.00082 0.00000 -0.01372 -0.01314 2.11737 A2 2.07594 -0.00090 0.00000 0.00060 0.00024 2.07618 A3 2.07200 0.00017 0.00000 0.01451 0.01419 2.08619 A4 2.11780 -0.00176 0.00000 -0.00608 -0.00572 2.11207 A5 2.06503 -0.00009 0.00000 -0.00295 -0.00314 2.06188 A6 2.10017 0.00184 0.00000 0.00895 0.00876 2.10893 A7 2.11049 0.00156 0.00000 0.02385 0.02320 2.13369 A8 2.11806 0.00040 0.00000 -0.00096 -0.00089 2.11718 A9 1.10184 -0.00109 0.00000 -0.00494 -0.00542 1.09641 A10 2.05390 -0.00195 0.00000 -0.02207 -0.02173 2.03218 A11 1.30983 0.00191 0.00000 0.03543 0.03513 1.34496 A12 2.34370 0.00041 0.00000 -0.00002 0.00036 2.34406 A13 1.99144 -0.00343 0.00000 -0.03314 -0.03287 1.95858 A14 1.87953 0.00066 0.00000 0.00887 0.00876 1.88829 A15 1.90725 0.00127 0.00000 0.01110 0.01093 1.91819 A16 1.91567 0.00085 0.00000 0.00146 0.00132 1.91699 A17 1.90416 0.00151 0.00000 0.01185 0.01185 1.91601 A18 1.86130 -0.00072 0.00000 0.00194 0.00187 1.86317 A19 1.97104 0.00063 0.00000 0.00806 0.00798 1.97902 A20 1.92348 -0.00122 0.00000 -0.02293 -0.02266 1.90082 A21 1.90051 0.00126 0.00000 0.01075 0.01054 1.91105 A22 1.91545 0.00045 0.00000 0.01214 0.01207 1.92752 A23 1.88624 -0.00111 0.00000 -0.00798 -0.00787 1.87836 A24 1.86358 -0.00003 0.00000 -0.00015 -0.00011 1.86346 A25 1.97127 0.00216 0.00000 0.01664 0.01605 1.98732 A26 1.94934 0.00006 0.00000 0.01641 0.01593 1.96526 A27 1.94159 -0.00146 0.00000 -0.02308 -0.02277 1.91883 A28 1.92354 -0.00122 0.00000 -0.00359 -0.00315 1.92039 A29 1.89538 0.00024 0.00000 0.00796 0.00807 1.90344 A30 1.77217 -0.00005 0.00000 -0.01829 -0.01837 1.75380 A31 1.24163 -0.00092 0.00000 0.00849 0.00963 1.25126 A32 1.02046 0.00051 0.00000 0.00921 0.01001 1.03047 A33 2.80011 -0.00035 0.00000 -0.08393 -0.08400 2.71611 A34 2.22060 -0.00049 0.00000 -0.00733 -0.00924 2.21136 A35 1.90851 0.00093 0.00000 0.01092 0.01365 1.92216 A36 2.15268 -0.00045 0.00000 -0.00346 -0.00429 2.14839 A37 2.09741 0.00030 0.00000 -0.01661 -0.01776 2.07965 A38 1.89250 0.00002 0.00000 -0.02156 -0.02013 1.87238 A39 1.75640 -0.00057 0.00000 -0.01382 -0.01354 1.74287 A40 1.80980 -0.00145 0.00000 -0.00763 -0.00956 1.80024 A41 1.96819 0.00136 0.00000 0.04193 0.04213 2.01031 A42 1.94095 0.00045 0.00000 0.01930 0.01926 1.96021 A43 1.91830 0.00118 0.00000 0.00805 0.00720 1.92549 A44 2.28000 0.00229 0.00000 0.02162 0.02204 2.30204 A45 2.08443 -0.00348 0.00000 -0.02958 -0.02916 2.05527 A46 1.88406 -0.00110 0.00000 -0.00602 -0.00599 1.87807 A47 1.90005 0.00049 0.00000 0.00062 -0.00184 1.89821 A48 2.40318 -0.00056 0.00000 -0.00892 -0.00770 2.39548 A49 1.97968 0.00006 0.00000 0.00821 0.00944 1.98912 D1 -0.00491 0.00110 0.00000 0.00776 0.00787 0.00297 D2 3.11571 0.00096 0.00000 0.00305 0.00290 3.11862 D3 -3.04058 0.00014 0.00000 -0.00868 -0.00838 -3.04896 D4 0.08005 0.00000 0.00000 -0.01340 -0.01335 0.06669 D5 0.40483 -0.00022 0.00000 0.00970 0.00960 0.41444 D6 2.58471 -0.00013 0.00000 0.03091 0.03141 2.61612 D7 -1.73184 -0.00102 0.00000 0.00443 0.00462 -1.72722 D8 -2.84245 0.00068 0.00000 0.02529 0.02513 -2.81733 D9 -0.66257 0.00077 0.00000 0.04650 0.04693 -0.61564 D10 1.30406 -0.00012 0.00000 0.02002 0.02014 1.32420 D11 -0.02522 0.00023 0.00000 -0.01395 -0.01429 -0.03951 D12 3.07437 0.00027 0.00000 0.00897 0.00877 3.08314 D13 0.85022 0.00027 0.00000 0.01070 0.01023 0.86045 D14 3.13776 0.00040 0.00000 -0.00900 -0.00903 3.12873 D15 -0.04583 0.00044 0.00000 0.01392 0.01402 -0.03181 D16 -2.26999 0.00043 0.00000 0.01565 0.01548 -2.25450 D17 -0.35774 0.00046 0.00000 0.01959 0.01948 -0.33826 D18 1.77333 -0.00023 0.00000 0.00615 0.00610 1.77944 D19 -2.49450 -0.00006 0.00000 0.01900 0.01898 -2.47552 D20 2.82435 0.00037 0.00000 -0.00296 -0.00294 2.82141 D21 -1.32776 -0.00032 0.00000 -0.01640 -0.01632 -1.34408 D22 0.68759 -0.00016 0.00000 -0.00355 -0.00344 0.68415 D23 -1.14572 0.00150 0.00000 0.01094 0.01090 -1.13483 D24 0.98535 0.00081 0.00000 -0.00250 -0.00248 0.98287 D25 3.00070 0.00097 0.00000 0.01034 0.01040 3.01110 D26 -1.71868 -0.00045 0.00000 -0.02514 -0.02521 -1.74389 D27 1.70779 -0.00016 0.00000 0.05954 0.05925 1.76704 D28 -0.06341 -0.00022 0.00000 0.03998 0.03902 -0.02439 D29 0.67272 0.00087 0.00000 -0.02218 -0.02239 0.65034 D30 -2.18399 0.00116 0.00000 0.06250 0.06207 -2.12192 D31 2.32799 0.00110 0.00000 0.04294 0.04185 2.36984 D32 2.66725 0.00000 0.00000 -0.01955 -0.01923 2.64803 D33 -0.18946 0.00030 0.00000 0.06514 0.06523 -0.12423 D34 -1.96066 0.00024 0.00000 0.04558 0.04501 -1.91565 D35 0.73946 -0.00043 0.00000 -0.00714 -0.00684 0.73262 D36 2.88862 -0.00030 0.00000 -0.00268 -0.00243 2.88618 D37 -1.35588 -0.00029 0.00000 -0.00963 -0.00939 -1.36527 D38 -1.37165 0.00045 0.00000 0.00308 0.00312 -1.36853 D39 0.77751 0.00058 0.00000 0.00754 0.00752 0.78503 D40 2.81620 0.00058 0.00000 0.00059 0.00056 2.81676 D41 2.87791 -0.00003 0.00000 -0.00689 -0.00680 2.87111 D42 -1.25612 0.00010 0.00000 -0.00243 -0.00239 -1.25851 D43 0.78257 0.00011 0.00000 -0.00938 -0.00935 0.77322 D44 -0.75983 -0.00066 0.00000 -0.02015 -0.01993 -0.77976 D45 -2.95366 -0.00141 0.00000 -0.05167 -0.05118 -3.00484 D46 1.40248 -0.00087 0.00000 -0.03251 -0.03218 1.37030 D47 -2.91344 0.00014 0.00000 -0.00515 -0.00517 -2.91861 D48 1.17591 -0.00061 0.00000 -0.03667 -0.03642 1.13949 D49 -0.75113 -0.00007 0.00000 -0.01751 -0.01742 -0.76855 D50 1.34367 0.00056 0.00000 -0.00706 -0.00708 1.33659 D51 -0.85016 -0.00019 0.00000 -0.03857 -0.03833 -0.88849 D52 -2.77720 0.00035 0.00000 -0.01942 -0.01933 -2.79653 D53 0.15670 -0.00019 0.00000 -0.00880 -0.00846 0.14824 D54 -1.91749 0.00155 0.00000 0.03143 0.03234 -1.88516 D55 2.32750 0.00131 0.00000 0.02444 0.02442 2.35193 D56 -2.02321 -0.00211 0.00000 -0.01986 -0.01893 -2.04214 D57 2.18578 -0.00037 0.00000 0.02037 0.02187 2.20765 D58 0.14759 -0.00061 0.00000 0.01338 0.01396 0.16155 D59 2.23278 -0.00080 0.00000 -0.01026 -0.00977 2.22301 D60 0.15859 0.00093 0.00000 0.02997 0.03103 0.18962 D61 -1.87960 0.00070 0.00000 0.02298 0.02312 -1.85648 D62 0.60588 0.00117 0.00000 0.01582 0.01559 0.62146 D63 2.72130 0.00019 0.00000 -0.02954 -0.02887 2.69242 D64 -1.46047 0.00053 0.00000 0.01111 0.01168 -1.44879 D65 0.91147 0.00147 0.00000 0.10708 0.10641 1.01788 D66 3.02689 0.00048 0.00000 0.06171 0.06195 3.08884 D67 -1.15487 0.00083 0.00000 0.10237 0.10250 -1.05237 D68 -2.17423 0.00166 0.00000 0.10448 0.10388 -2.07035 D69 -0.05881 0.00067 0.00000 0.05911 0.05942 0.00061 D70 2.04261 0.00102 0.00000 0.09976 0.09997 2.14259 D71 -1.52022 -0.00030 0.00000 -0.06988 -0.06882 -1.58903 D72 1.64931 0.00000 0.00000 -0.06519 -0.06417 1.58514 D73 0.01558 -0.00055 0.00000 -0.03505 -0.03545 -0.01988 D74 -3.09808 -0.00025 0.00000 -0.03036 -0.03081 -3.12889 D75 -3.07275 -0.00037 0.00000 -0.03736 -0.03765 -3.11040 D76 0.09678 -0.00006 0.00000 -0.03266 -0.03301 0.06377 D77 2.33410 -0.00123 0.00000 -0.10383 -0.10434 2.22976 D78 -0.77376 -0.00094 0.00000 -0.10635 -0.10680 -0.88055 D79 0.08626 -0.00069 0.00000 -0.06656 -0.06654 0.01973 D80 -3.02160 -0.00041 0.00000 -0.06909 -0.06899 -3.09059 D81 -2.03352 -0.00167 0.00000 -0.12209 -0.12182 -2.15534 D82 1.14181 -0.00139 0.00000 -0.12461 -0.12428 1.01753 D83 -0.07861 0.00029 0.00000 0.04643 0.04654 -0.03207 D84 3.03359 0.00016 0.00000 0.04966 0.04963 3.08322 D85 0.04107 0.00003 0.00000 -0.00918 -0.00894 0.03213 D86 -3.12102 -0.00020 0.00000 -0.01290 -0.01264 -3.13366 Item Value Threshold Converged? Maximum Force 0.009736 0.000450 NO RMS Force 0.001762 0.000300 NO Maximum Displacement 0.272516 0.001800 NO RMS Displacement 0.050752 0.001200 NO Predicted change in Energy=-2.088185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531935 0.015079 -1.102167 2 6 0 2.427520 -1.045860 -0.823281 3 6 0 2.851294 -1.291765 0.450189 4 6 0 2.445691 -0.446193 1.594280 5 6 0 1.941381 0.920878 1.149952 6 6 0 1.045056 0.863788 -0.067811 7 1 0 3.504876 -2.149059 0.680907 8 1 0 2.754117 -1.684323 -1.660727 9 1 0 1.142162 0.129312 -2.127763 10 1 0 1.635320 -0.986997 2.161825 11 1 0 3.309199 -0.321188 2.302787 12 1 0 1.406462 1.407423 2.007638 13 1 0 2.816622 1.579864 0.897752 14 1 0 0.822151 1.906499 -0.432190 15 6 0 -1.011180 -0.859070 -0.102307 16 6 0 -0.490098 0.369915 0.403564 17 6 0 -1.483488 1.411030 -0.119761 18 8 0 -2.493511 0.793290 -0.839395 19 1 0 -0.570577 -1.842656 0.006511 20 1 0 -0.373067 0.415680 1.515679 21 6 0 -2.209588 -0.613106 -0.866277 22 8 0 -3.031742 -1.274332 -1.485558 23 8 0 -1.509273 2.630265 -0.033955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416136 0.000000 3 C 2.420405 1.364470 0.000000 4 C 2.884189 2.490889 1.479341 0.000000 5 C 2.461739 2.828080 2.492670 1.523365 0.000000 6 C 1.423815 2.475620 2.859586 2.537789 1.513144 7 H 3.428606 2.154141 1.102430 2.203605 3.476929 8 H 2.166492 1.102551 2.149305 3.496164 3.917593 9 H 1.103095 2.175970 3.403884 3.985473 3.465363 10 H 3.415917 3.088997 2.121598 1.127509 2.181180 11 H 3.855574 3.327883 2.140985 1.123946 2.177770 12 H 3.409582 3.882687 3.434939 2.164892 1.121824 13 H 2.845812 3.163508 2.906505 2.174316 1.124240 14 H 2.128410 3.383280 3.889076 3.503944 2.174235 15 C 2.869023 3.518430 3.925709 3.872833 3.667967 16 C 2.545928 3.467284 3.732058 3.271497 2.602450 17 C 3.465051 4.671962 5.140066 4.671794 3.685396 18 O 4.108391 5.253501 5.880257 5.644007 4.862309 19 H 3.016770 3.211233 3.494214 3.683611 3.905702 20 H 3.262304 3.930663 3.800940 2.948627 2.397008 21 C 3.801218 4.657456 5.273158 5.268190 4.863007 22 O 4.757806 5.504030 6.193346 6.338256 6.041259 23 O 4.150809 5.443828 5.884833 5.268537 4.028728 6 7 8 9 10 6 C 0.000000 7 H 3.960876 0.000000 8 H 3.457042 2.502572 0.000000 9 H 2.189129 4.319955 2.470990 0.000000 10 H 2.957210 2.653064 4.043498 4.459811 0.000000 11 H 3.485720 2.451509 4.227966 4.952653 1.806943 12 H 2.175693 4.337294 4.983169 4.336469 2.410269 13 H 2.140916 3.798102 4.147848 3.749888 3.095502 14 H 1.126812 4.988341 4.258615 2.477048 3.970199 15 C 2.682823 4.761540 4.157786 3.117090 3.485201 16 C 1.680120 4.730958 4.359601 3.021552 3.074100 17 C 2.587607 6.180540 5.469286 3.545266 4.547871 18 O 3.622399 6.851962 5.860952 3.913934 5.405922 19 H 3.152877 4.142223 3.722679 3.373019 3.200549 20 H 2.172398 4.723682 4.927357 3.956336 2.533500 21 C 3.662168 6.116211 5.139750 3.657426 4.908413 22 O 4.816829 6.941620 5.803012 4.450182 5.930213 23 O 3.105830 6.963810 6.280012 4.203439 5.272048 11 12 13 14 15 11 H 0.000000 12 H 2.587589 0.000000 13 H 2.414696 1.802813 0.000000 14 H 4.316028 2.557979 2.419370 0.000000 15 C 4.973879 3.928594 4.647643 3.334411 0.000000 16 C 4.303409 2.691917 3.555643 2.186680 1.427527 17 C 5.642621 3.588544 4.422079 2.378880 2.318778 18 O 6.692295 4.867499 5.642153 3.521174 2.338994 19 H 4.758194 4.298396 4.897047 4.023470 1.083243 20 H 3.836873 2.095782 3.451271 2.728604 2.156398 21 C 6.370651 5.041602 5.760530 3.965890 1.442335 22 O 7.447656 6.252350 6.930365 5.106834 2.483645 23 O 6.114663 3.763635 4.548053 2.473452 3.525368 16 17 18 19 20 16 C 0.000000 17 C 1.531213 0.000000 18 O 2.395383 1.385505 0.000000 19 H 2.249355 3.381689 3.370674 0.000000 20 H 1.119192 2.213237 3.191433 2.723358 0.000000 21 C 2.352759 2.276321 1.435021 2.227085 3.178825 22 O 3.568232 3.387279 2.232101 2.933700 4.351105 23 O 2.517801 1.222522 2.234264 4.570537 2.932015 21 22 23 21 C 0.000000 22 O 1.223382 0.000000 23 O 3.420915 4.435193 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192097 0.424499 -1.288559 2 6 0 -2.274270 1.265268 -0.931558 3 6 0 -3.048407 0.990377 0.157903 4 6 0 -2.838289 -0.213006 0.992271 5 6 0 -2.041313 -1.287349 0.263397 6 6 0 -0.875209 -0.736912 -0.528325 7 1 0 -3.857400 1.670242 0.472016 8 1 0 -2.459255 2.163073 -1.544212 9 1 0 -0.534614 0.725021 -2.121759 10 1 0 -2.293011 0.098715 1.928635 11 1 0 -3.829606 -0.630355 1.318409 12 1 0 -1.685074 -2.045091 1.009994 13 1 0 -2.713953 -1.831052 -0.454836 14 1 0 -0.414939 -1.552450 -1.155027 15 6 0 0.844039 0.941338 0.665493 16 6 0 0.393511 -0.405621 0.522103 17 6 0 1.630207 -1.131142 -0.015313 18 8 0 2.692347 -0.249267 -0.132699 19 1 0 0.251763 1.792090 0.979890 20 1 0 -0.003163 -0.877107 1.456416 21 6 0 2.223465 1.049417 0.258268 22 8 0 3.073731 1.926315 0.189270 23 8 0 1.810101 -2.288835 -0.364521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4640531 0.5645781 0.4653967 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.6059329416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.012317 0.005170 -0.000106 Ang= -1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.252232920256E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001664673 0.000732507 0.001992740 2 6 0.001770998 -0.000898073 0.005122040 3 6 -0.001385822 0.000840643 -0.004157909 4 6 -0.001340202 0.002976556 -0.004099477 5 6 0.002347445 -0.002608507 0.005621560 6 6 -0.001954584 -0.001514523 -0.005563135 7 1 -0.000091658 0.000022195 -0.000847403 8 1 0.000061423 -0.000299441 0.000315271 9 1 -0.000254394 0.000055346 0.000246483 10 1 0.000063723 -0.000074113 -0.000410570 11 1 -0.000391007 0.000663461 -0.000491722 12 1 -0.000123186 0.000555589 -0.000187280 13 1 0.000530791 -0.000669621 0.000417131 14 1 0.000442409 0.000604333 0.000052486 15 6 0.000239157 -0.000956937 -0.000621995 16 6 -0.002518783 -0.000123330 0.000780349 17 6 -0.002818151 -0.002073735 -0.002508934 18 8 0.003211611 0.001291604 0.001352790 19 1 -0.001163727 -0.000488102 0.001809236 20 1 0.001027637 0.000142186 -0.000083410 21 6 0.001334575 0.000370336 0.000652769 22 8 -0.000302876 -0.000304888 -0.000731702 23 8 -0.000350050 0.001756513 0.001340681 ------------------------------------------------------------------- Cartesian Forces: Max 0.005621560 RMS 0.001803372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006008816 RMS 0.000845392 Search for a saddle point. Step number 69 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 63 64 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00485 -0.00127 0.00478 0.00693 0.00983 Eigenvalues --- 0.01060 0.01351 0.01642 0.01919 0.01946 Eigenvalues --- 0.02392 0.02697 0.03046 0.03088 0.03234 Eigenvalues --- 0.03566 0.03820 0.03949 0.04115 0.04266 Eigenvalues --- 0.04612 0.04964 0.05575 0.05852 0.06039 Eigenvalues --- 0.06443 0.06659 0.06768 0.07265 0.08322 Eigenvalues --- 0.09588 0.09805 0.10008 0.10931 0.12015 Eigenvalues --- 0.12816 0.14236 0.14667 0.19911 0.22539 Eigenvalues --- 0.25560 0.27003 0.29220 0.30903 0.34158 Eigenvalues --- 0.35004 0.37774 0.38520 0.39577 0.39610 Eigenvalues --- 0.39674 0.40052 0.40242 0.40634 0.41117 Eigenvalues --- 0.43249 0.44068 0.45740 0.51384 0.57433 Eigenvalues --- 0.61574 0.93187 0.94248 Eigenvectors required to have negative eigenvalues: D82 D67 D81 D70 R16 1 -0.31170 0.30510 -0.29841 0.28815 0.24436 D65 D68 D78 D77 A33 1 0.23805 0.22110 -0.20996 -0.19667 -0.18215 RFO step: Lambda0=1.302751872D-03 Lambda=-1.64889774D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.07496455 RMS(Int)= 0.00432833 Iteration 2 RMS(Cart)= 0.00654645 RMS(Int)= 0.00065968 Iteration 3 RMS(Cart)= 0.00000761 RMS(Int)= 0.00065966 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67611 0.00020 0.00000 -0.00853 -0.00806 2.66805 R2 2.69062 -0.00126 0.00000 0.01837 0.01763 2.70825 R3 2.08455 -0.00013 0.00000 -0.00031 -0.00031 2.08424 R4 2.57848 -0.00601 0.00000 0.00283 0.00406 2.58253 R5 2.08352 -0.00005 0.00000 0.00041 0.00041 2.08393 R6 2.79555 -0.00056 0.00000 -0.00228 -0.00276 2.79279 R7 2.08329 -0.00025 0.00000 0.00043 0.00043 2.08372 R8 7.41851 -0.00008 0.00000 -0.25089 -0.25149 7.16703 R9 2.87874 -0.00413 0.00000 -0.00521 -0.00497 2.87378 R10 2.13068 -0.00022 0.00000 0.00258 0.00258 2.13327 R11 2.12395 -0.00054 0.00000 -0.00086 -0.00086 2.12309 R12 2.85943 0.00263 0.00000 0.01451 0.01504 2.87447 R13 2.11994 0.00016 0.00000 -0.00095 -0.00095 2.11899 R14 2.12450 -0.00007 0.00000 -0.00130 -0.00130 2.12320 R15 2.12937 0.00045 0.00000 0.00486 0.00486 2.13422 R16 3.17497 0.00139 0.00000 -0.08488 -0.08508 3.08988 R17 2.69764 -0.00029 0.00000 0.02116 0.02171 2.71934 R18 2.04703 0.00015 0.00000 -0.00232 -0.00232 2.04471 R19 2.72562 -0.00110 0.00000 -0.00602 -0.00626 2.71936 R20 2.89357 0.00051 0.00000 0.00224 0.00246 2.89604 R21 2.11497 0.00003 0.00000 0.00814 0.00814 2.12310 R22 2.61822 -0.00305 0.00000 -0.00817 -0.00801 2.61021 R23 2.31023 0.00185 0.00000 0.00131 0.00131 2.31154 R24 2.71180 0.00044 0.00000 0.00254 0.00241 2.71421 R25 2.31186 0.00074 0.00000 0.00215 0.00215 2.31401 A1 2.11737 0.00059 0.00000 0.00064 -0.00050 2.11687 A2 2.07618 -0.00002 0.00000 0.00514 0.00569 2.08187 A3 2.08619 -0.00060 0.00000 -0.00587 -0.00532 2.08086 A4 2.11207 0.00016 0.00000 -0.00457 -0.00364 2.10844 A5 2.06188 0.00033 0.00000 0.00605 0.00554 2.06743 A6 2.10893 -0.00049 0.00000 -0.00165 -0.00212 2.10681 A7 2.13369 -0.00016 0.00000 0.00097 0.00020 2.13389 A8 2.11718 -0.00045 0.00000 -0.00164 -0.00057 2.11660 A9 1.09641 0.00082 0.00000 0.04835 0.04944 1.14585 A10 2.03218 0.00061 0.00000 0.00067 0.00038 2.03255 A11 1.34496 -0.00066 0.00000 -0.01535 -0.01686 1.32811 A12 2.34406 -0.00031 0.00000 -0.04239 -0.04226 2.30180 A13 1.95858 0.00180 0.00000 -0.00060 -0.00098 1.95760 A14 1.88829 -0.00083 0.00000 -0.00732 -0.00734 1.88095 A15 1.91819 -0.00013 0.00000 0.00568 0.00591 1.92409 A16 1.91699 0.00006 0.00000 -0.00193 -0.00196 1.91503 A17 1.91601 -0.00145 0.00000 0.00138 0.00160 1.91760 A18 1.86317 0.00049 0.00000 0.00284 0.00280 1.86597 A19 1.97902 -0.00130 0.00000 -0.01573 -0.01566 1.96336 A20 1.90082 0.00135 0.00000 0.00709 0.00677 1.90759 A21 1.91105 -0.00084 0.00000 0.00094 0.00119 1.91223 A22 1.92752 0.00003 0.00000 -0.00053 -0.00041 1.92711 A23 1.87836 0.00101 0.00000 0.00624 0.00607 1.88443 A24 1.86346 -0.00022 0.00000 0.00301 0.00300 1.86646 A25 1.98732 -0.00106 0.00000 -0.01814 -0.01844 1.96888 A26 1.96526 0.00036 0.00000 -0.01879 -0.01900 1.94627 A27 1.91883 0.00104 0.00000 0.01772 0.01745 1.93628 A28 1.92039 0.00023 0.00000 -0.00870 -0.00937 1.91102 A29 1.90344 -0.00038 0.00000 0.00383 0.00352 1.90697 A30 1.75380 -0.00007 0.00000 0.03101 0.03176 1.78556 A31 1.25126 0.00021 0.00000 0.04642 0.04563 1.29689 A32 1.03047 0.00054 0.00000 -0.04974 -0.04885 0.98162 A33 2.71611 -0.00091 0.00000 0.00669 0.00391 2.72002 A34 2.21136 0.00047 0.00000 0.00124 0.00087 2.21223 A35 1.92216 -0.00030 0.00000 -0.00664 -0.00606 1.91610 A36 2.14839 -0.00017 0.00000 0.00503 0.00479 2.15318 A37 2.07965 -0.00033 0.00000 0.01447 0.01378 2.09343 A38 1.87238 0.00027 0.00000 0.01872 0.02041 1.89279 A39 1.74287 -0.00011 0.00000 0.03003 0.02952 1.77239 A40 1.80024 0.00018 0.00000 -0.00260 -0.00361 1.79663 A41 2.01031 0.00003 0.00000 -0.03426 -0.03419 1.97612 A42 1.96021 -0.00003 0.00000 -0.02626 -0.02715 1.93306 A43 1.92549 -0.00040 0.00000 0.00308 0.00339 1.92888 A44 2.30204 -0.00023 0.00000 -0.00535 -0.00550 2.29654 A45 2.05527 0.00063 0.00000 0.00226 0.00211 2.05737 A46 1.87807 0.00085 0.00000 -0.00006 -0.00008 1.87799 A47 1.89821 -0.00033 0.00000 0.00616 0.00579 1.90401 A48 2.39548 0.00024 0.00000 -0.00037 -0.00018 2.39530 A49 1.98912 0.00009 0.00000 -0.00582 -0.00563 1.98349 D1 0.00297 -0.00043 0.00000 -0.01226 -0.01257 -0.00960 D2 3.11862 -0.00043 0.00000 -0.02001 -0.02070 3.09791 D3 -3.04896 -0.00007 0.00000 -0.01084 -0.01063 -3.05959 D4 0.06669 -0.00007 0.00000 -0.01859 -0.01877 0.04792 D5 0.41444 0.00010 0.00000 0.04528 0.04525 0.45969 D6 2.61612 -0.00016 0.00000 0.00206 0.00257 2.61869 D7 -1.72722 0.00056 0.00000 0.03979 0.04081 -1.68641 D8 -2.81733 -0.00023 0.00000 0.04440 0.04387 -2.77346 D9 -0.61564 -0.00049 0.00000 0.00119 0.00119 -0.61445 D10 1.32420 0.00023 0.00000 0.03892 0.03943 1.36363 D11 -0.03951 -0.00012 0.00000 -0.01337 -0.01342 -0.05293 D12 3.08314 -0.00001 0.00000 -0.01309 -0.01315 3.06999 D13 0.86045 -0.00002 0.00000 0.01878 0.01692 0.87737 D14 3.12873 -0.00012 0.00000 -0.00553 -0.00521 3.12351 D15 -0.03181 -0.00001 0.00000 -0.00525 -0.00494 -0.03675 D16 -2.25450 -0.00003 0.00000 0.02662 0.02513 -2.22937 D17 -0.33826 -0.00047 0.00000 -0.00275 -0.00243 -0.34069 D18 1.77944 0.00018 0.00000 -0.01051 -0.01042 1.76901 D19 -2.47552 0.00023 0.00000 -0.00817 -0.00804 -2.48356 D20 2.82141 -0.00057 0.00000 -0.00300 -0.00268 2.81872 D21 -1.34408 0.00009 0.00000 -0.01076 -0.01068 -1.35476 D22 0.68415 0.00013 0.00000 -0.00841 -0.00830 0.67585 D23 -1.13483 -0.00113 0.00000 -0.05784 -0.05778 -1.19261 D24 0.98287 -0.00048 0.00000 -0.06560 -0.06577 0.91710 D25 3.01110 -0.00043 0.00000 -0.06326 -0.06339 2.94771 D26 -1.74389 0.00018 0.00000 0.10366 0.10210 -1.64179 D27 1.76704 0.00075 0.00000 0.09440 0.09433 1.86137 D28 -0.02439 -0.00010 0.00000 0.18881 0.18824 0.16386 D29 0.65034 -0.00013 0.00000 0.07731 0.07620 0.72654 D30 -2.12192 0.00044 0.00000 0.06806 0.06843 -2.05349 D31 2.36984 -0.00040 0.00000 0.16247 0.16234 2.53218 D32 2.64803 0.00004 0.00000 0.05529 0.05481 2.70283 D33 -0.12423 0.00061 0.00000 0.04603 0.04704 -0.07719 D34 -1.91565 -0.00023 0.00000 0.14044 0.14095 -1.77471 D35 0.73262 -0.00007 0.00000 0.03633 0.03611 0.76872 D36 2.88618 0.00007 0.00000 0.02998 0.02971 2.91590 D37 -1.36527 0.00010 0.00000 0.03812 0.03785 -1.32742 D38 -1.36853 -0.00025 0.00000 0.04730 0.04734 -1.32119 D39 0.78503 -0.00011 0.00000 0.04095 0.04095 0.82598 D40 2.81676 -0.00008 0.00000 0.04909 0.04909 2.86585 D41 2.87111 -0.00003 0.00000 0.04417 0.04415 2.91526 D42 -1.25851 0.00011 0.00000 0.03782 0.03776 -1.22075 D43 0.77322 0.00014 0.00000 0.04596 0.04590 0.81912 D44 -0.77976 0.00076 0.00000 -0.05414 -0.05402 -0.83378 D45 -3.00484 0.00093 0.00000 -0.00692 -0.00730 -3.01214 D46 1.37030 0.00109 0.00000 -0.04095 -0.04173 1.32857 D47 -2.91861 -0.00008 0.00000 -0.05169 -0.05137 -2.96998 D48 1.13949 0.00008 0.00000 -0.00448 -0.00465 1.13484 D49 -0.76855 0.00024 0.00000 -0.03851 -0.03908 -0.80763 D50 1.33659 -0.00042 0.00000 -0.05857 -0.05823 1.27836 D51 -0.88849 -0.00025 0.00000 -0.01135 -0.01151 -0.90000 D52 -2.79653 -0.00010 0.00000 -0.04538 -0.04594 -2.84247 D53 0.14824 -0.00043 0.00000 0.10992 0.10912 0.25735 D54 -1.88516 -0.00067 0.00000 0.08969 0.08854 -1.79661 D55 2.35193 -0.00068 0.00000 0.09888 0.09766 2.44958 D56 -2.04214 0.00046 0.00000 0.11810 0.11806 -1.92408 D57 2.20765 0.00022 0.00000 0.09786 0.09748 2.30513 D58 0.16155 0.00020 0.00000 0.10706 0.10659 0.26815 D59 2.22301 0.00037 0.00000 0.11180 0.11190 2.33491 D60 0.18962 0.00013 0.00000 0.09157 0.09132 0.28094 D61 -1.85648 0.00012 0.00000 0.10076 0.10044 -1.75604 D62 0.62146 -0.00072 0.00000 -0.04486 -0.04790 0.57356 D63 2.69242 -0.00042 0.00000 -0.01463 -0.01627 2.67615 D64 -1.44879 -0.00031 0.00000 -0.06911 -0.07046 -1.51925 D65 1.01788 0.00018 0.00000 -0.06697 -0.06847 0.94940 D66 3.08884 0.00048 0.00000 -0.03674 -0.03685 3.05199 D67 -1.05237 0.00059 0.00000 -0.09122 -0.09103 -1.14341 D68 -2.07035 0.00021 0.00000 -0.05932 -0.06101 -2.13135 D69 0.00061 0.00051 0.00000 -0.02909 -0.02938 -0.02877 D70 2.14259 0.00062 0.00000 -0.08357 -0.08357 2.05902 D71 -1.58903 0.00014 0.00000 -0.07730 -0.07695 -1.66599 D72 1.58514 0.00012 0.00000 -0.07597 -0.07585 1.50929 D73 -0.01988 -0.00035 0.00000 0.02419 0.02445 0.00458 D74 -3.12889 -0.00036 0.00000 0.02552 0.02555 -3.10334 D75 -3.11040 -0.00034 0.00000 0.03163 0.03174 -3.07865 D76 0.06377 -0.00036 0.00000 0.03296 0.03284 0.09662 D77 2.22976 -0.00064 0.00000 0.05052 0.05077 2.28053 D78 -0.88055 -0.00065 0.00000 0.05078 0.05089 -0.82967 D79 0.01973 -0.00049 0.00000 0.02527 0.02564 0.04537 D80 -3.09059 -0.00051 0.00000 0.02553 0.02576 -3.06483 D81 -2.15534 -0.00064 0.00000 0.08370 0.08335 -2.07199 D82 1.01753 -0.00065 0.00000 0.08395 0.08347 1.10100 D83 -0.03207 0.00029 0.00000 -0.01146 -0.01175 -0.04382 D84 3.08322 0.00029 0.00000 -0.01183 -0.01201 3.07121 D85 0.03213 0.00005 0.00000 -0.00695 -0.00708 0.02505 D86 -3.13366 0.00006 0.00000 -0.00789 -0.00784 -3.14151 Item Value Threshold Converged? Maximum Force 0.006009 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.337305 0.001800 NO RMS Displacement 0.077028 0.001200 NO Predicted change in Energy=-1.163584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.552763 0.092023 -1.115444 2 6 0 2.409020 -1.000972 -0.859391 3 6 0 2.788010 -1.309099 0.416959 4 6 0 2.384473 -0.490215 1.579164 5 6 0 1.950361 0.909185 1.171899 6 6 0 1.044620 0.904927 -0.050137 7 1 0 3.401518 -2.199556 0.632699 8 1 0 2.738966 -1.620473 -1.709949 9 1 0 1.200144 0.271439 -2.144972 10 1 0 1.530311 -1.019467 2.093618 11 1 0 3.225279 -0.428255 2.321753 12 1 0 1.437395 1.404581 2.037235 13 1 0 2.856017 1.528554 0.929963 14 1 0 0.864395 1.966977 -0.389364 15 6 0 -0.950225 -0.859657 -0.038710 16 6 0 -0.453693 0.420906 0.390684 17 6 0 -1.473334 1.400226 -0.200818 18 8 0 -2.482664 0.715405 -0.849020 19 1 0 -0.473177 -1.820205 0.104577 20 1 0 -0.403906 0.524692 1.508269 21 6 0 -2.170951 -0.684980 -0.780400 22 8 0 -3.001471 -1.400315 -1.326276 23 8 0 -1.512585 2.622754 -0.212449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411870 0.000000 3 C 2.416038 1.366618 0.000000 4 C 2.879523 2.491590 1.477881 0.000000 5 C 2.461256 2.825811 2.488449 1.520736 0.000000 6 C 1.433143 2.479703 2.856483 2.529080 1.521104 7 H 3.424213 2.155920 1.102656 2.202731 3.472876 8 H 2.166369 1.102767 2.150138 3.495913 3.914859 9 H 1.102931 2.175576 3.403367 3.981449 3.459939 10 H 3.396174 3.081028 2.115864 1.128877 2.178464 11 H 3.857762 3.333760 2.143673 1.123491 2.176310 12 H 3.416944 3.888597 3.437080 2.167265 1.121320 13 H 2.818827 3.130510 2.884454 2.172382 1.123550 14 H 2.125204 3.378684 3.883700 3.496216 2.176186 15 C 2.886174 3.460927 3.792628 3.724810 3.606629 16 C 2.530306 3.432134 3.674540 3.209020 2.574526 17 C 3.421286 4.612173 5.087351 4.650244 3.721176 18 O 4.091974 5.184075 5.786305 5.571231 4.875794 19 H 3.041299 3.147608 3.315743 3.479862 3.802931 20 H 3.301458 3.980705 3.839541 2.968184 2.409056 21 C 3.818643 4.591539 5.139503 5.133942 4.830947 22 O 4.797142 5.445262 6.046923 6.186942 6.007937 23 O 4.076317 5.378560 5.860951 5.299765 4.104233 6 7 8 9 10 6 C 0.000000 7 H 3.957151 0.000000 8 H 3.464596 2.502461 0.000000 9 H 2.194043 4.320570 2.477206 0.000000 10 H 2.921450 2.651096 4.035985 4.443095 0.000000 11 H 3.486905 2.453869 4.232317 4.954026 1.809556 12 H 2.181984 4.338238 4.988630 4.339488 2.426483 13 H 2.151898 3.779516 4.110865 3.711802 3.099032 14 H 1.129383 4.984135 4.257670 2.463683 3.940493 15 C 2.663323 4.602584 4.120923 3.215556 3.274968 16 C 1.635096 4.667766 4.332776 3.031017 2.985118 17 C 2.570626 6.116973 5.398663 3.493047 4.487898 18 O 3.621583 6.731722 5.784716 3.929334 5.269997 19 H 3.123137 3.928877 3.694625 3.497920 2.934524 20 H 2.161350 4.761239 4.983603 3.997909 2.543276 21 C 3.660736 5.945015 5.083945 3.760462 4.698000 22 O 4.828408 6.743489 5.757455 4.595497 5.690147 23 O 3.084895 6.936668 6.190571 4.077036 5.276640 11 12 13 14 15 11 H 0.000000 12 H 2.576192 0.000000 13 H 2.429513 1.803860 0.000000 14 H 4.319845 2.555974 2.428867 0.000000 15 C 4.815882 3.890637 4.596668 3.377227 0.000000 16 C 4.240864 2.693504 3.531555 2.176273 1.439015 17 C 5.637700 3.671681 4.476428 2.412826 2.325294 18 O 6.628904 4.916533 5.685728 3.602849 2.342177 19 H 4.531221 4.217191 4.793640 4.046705 1.082016 20 H 3.839380 2.108175 3.459664 2.699960 2.146632 21 C 6.229652 5.032445 5.752868 4.049582 1.439024 22 O 7.281856 6.235719 6.926691 5.211658 2.481481 23 O 6.178850 3.904793 4.646188 2.472120 3.531801 16 17 18 19 20 16 C 0.000000 17 C 1.532517 0.000000 18 O 2.395896 1.381266 0.000000 19 H 2.259384 3.385965 3.372937 0.000000 20 H 1.123498 2.198002 3.148717 2.733805 0.000000 21 C 2.354442 2.273911 1.436298 2.225839 3.134288 22 O 3.571550 3.383030 2.230068 2.935289 4.299726 23 O 2.516577 1.223213 2.232545 4.573922 2.931195 21 22 23 21 C 0.000000 22 O 1.224519 0.000000 23 O 3.420105 4.431983 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199955 0.246732 -1.349351 2 6 0 -2.235728 1.159011 -1.052199 3 6 0 -2.969500 1.035651 0.094102 4 6 0 -2.769867 -0.080208 1.042331 5 6 0 -2.056539 -1.259118 0.398922 6 6 0 -0.876150 -0.827814 -0.458059 7 1 0 -3.734768 1.781177 0.366878 8 1 0 -2.417725 1.992973 -1.750396 9 1 0 -0.572757 0.414370 -2.240966 10 1 0 -2.158616 0.308554 1.908124 11 1 0 -3.756686 -0.414226 1.462870 12 1 0 -1.720460 -1.970039 1.198297 13 1 0 -2.774789 -1.820637 -0.257718 14 1 0 -0.469738 -1.721187 -1.016826 15 6 0 0.784945 0.950638 0.624146 16 6 0 0.376338 -0.424634 0.512641 17 6 0 1.639070 -1.116294 -0.012454 18 8 0 2.676721 -0.211235 -0.122198 19 1 0 0.159162 1.792466 0.889624 20 1 0 0.055178 -0.872157 1.491838 21 6 0 2.167544 1.080116 0.246726 22 8 0 3.003620 1.972842 0.187879 23 8 0 1.848441 -2.271079 -0.357250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4435513 0.5751929 0.4761528 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.6714193084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999639 0.026778 -0.000381 -0.002350 Ang= 3.08 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) = -0.251835448120E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001594340 -0.000458727 0.000427024 2 6 0.000521957 0.000038744 0.003801927 3 6 -0.000254670 0.000080169 -0.002789114 4 6 -0.001176506 0.002022846 -0.002752724 5 6 0.000376645 -0.002360395 0.002298932 6 6 -0.001455577 -0.000797281 -0.001894189 7 1 0.000017649 0.000003889 -0.000949826 8 1 0.000060245 -0.000102424 0.000234894 9 1 -0.000149004 -0.000002687 0.000058060 10 1 0.000100743 0.000042816 -0.000125556 11 1 -0.000110705 0.000350509 -0.000449969 12 1 -0.000238430 0.000292914 -0.000265744 13 1 0.000197662 -0.000484636 0.000242519 14 1 0.000096456 0.000400177 0.000520773 15 6 0.000208260 0.002034598 -0.001170209 16 6 -0.001378387 -0.000658971 0.000855601 17 6 -0.001408921 -0.001216476 -0.001950919 18 8 0.002145713 0.000473660 0.000741501 19 1 -0.001072478 -0.000407284 0.002452352 20 1 0.001096836 0.000609865 -0.000155271 21 6 0.000992398 -0.001580413 0.000235468 22 8 0.000053808 -0.000288301 -0.000703429 23 8 -0.000218034 0.002007407 0.001337898 ------------------------------------------------------------------- Cartesian Forces: Max 0.003801927 RMS 0.001194434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004060290 RMS 0.000604579 Search for a saddle point. Step number 70 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 62 63 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00126 -0.00030 0.00197 0.00744 0.01022 Eigenvalues --- 0.01066 0.01417 0.01653 0.01911 0.01952 Eigenvalues --- 0.02396 0.02707 0.03056 0.03118 0.03248 Eigenvalues --- 0.03571 0.03818 0.03951 0.04100 0.04307 Eigenvalues --- 0.04638 0.04983 0.05619 0.05841 0.06042 Eigenvalues --- 0.06447 0.06645 0.06771 0.07295 0.08355 Eigenvalues --- 0.09594 0.09815 0.10031 0.10965 0.12114 Eigenvalues --- 0.12965 0.14229 0.14695 0.20063 0.22636 Eigenvalues --- 0.25624 0.27098 0.29272 0.30941 0.34132 Eigenvalues --- 0.35093 0.37787 0.38525 0.39589 0.39613 Eigenvalues --- 0.39675 0.40065 0.40262 0.40642 0.41194 Eigenvalues --- 0.43265 0.44068 0.45775 0.51496 0.57582 Eigenvalues --- 0.62010 0.93191 0.94273 Eigenvectors required to have negative eigenvalues: R8 D28 D31 D34 D27 1 0.38049 -0.31476 -0.26960 -0.24084 -0.22409 D58 D56 D72 D57 D71 1 -0.18745 -0.18626 0.18262 -0.18204 0.18112 RFO step: Lambda0=8.027282278D-04 Lambda=-2.32884508D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.06589623 RMS(Int)= 0.00300934 Iteration 2 RMS(Cart)= 0.00304862 RMS(Int)= 0.00079491 Iteration 3 RMS(Cart)= 0.00001364 RMS(Int)= 0.00079487 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00079487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66805 -0.00038 0.00000 0.01600 0.01580 2.68385 R2 2.70825 0.00014 0.00000 -0.03228 -0.03285 2.67540 R3 2.08424 -0.00001 0.00000 0.00012 0.00012 2.08435 R4 2.58253 -0.00406 0.00000 -0.01441 -0.01404 2.56849 R5 2.08393 -0.00011 0.00000 -0.00077 -0.00077 2.08316 R6 2.79279 -0.00053 0.00000 0.00402 0.00329 2.79608 R7 2.08372 -0.00018 0.00000 -0.00094 -0.00094 2.08278 R8 7.16703 -0.00015 0.00000 0.19514 0.19582 7.36285 R9 2.87378 -0.00292 0.00000 -0.00763 -0.00818 2.86560 R10 2.13327 -0.00015 0.00000 -0.00241 -0.00241 2.13086 R11 2.12309 -0.00036 0.00000 0.00025 0.00025 2.12334 R12 2.87447 -0.00010 0.00000 -0.00893 -0.00890 2.86557 R13 2.11899 0.00003 0.00000 0.00040 0.00040 2.11938 R14 2.12320 -0.00016 0.00000 0.00194 0.00194 2.12514 R15 2.13422 0.00020 0.00000 -0.00883 -0.00883 2.12540 R16 3.08988 -0.00031 0.00000 0.14590 0.14521 3.23510 R17 2.71934 -0.00051 0.00000 -0.03619 -0.03423 2.68511 R18 2.04471 0.00021 0.00000 0.00318 0.00318 2.04789 R19 2.71936 -0.00124 0.00000 0.01298 0.01373 2.73309 R20 2.89604 0.00034 0.00000 -0.00521 -0.00524 2.89079 R21 2.12310 -0.00005 0.00000 -0.01261 -0.01261 2.11049 R22 2.61021 -0.00144 0.00000 0.00408 0.00284 2.61305 R23 2.31154 0.00200 0.00000 -0.00021 -0.00021 2.31132 R24 2.71421 0.00055 0.00000 -0.00388 -0.00466 2.70955 R25 2.31401 0.00045 0.00000 -0.00311 -0.00311 2.31090 A1 2.11687 0.00012 0.00000 0.00392 0.00314 2.12001 A2 2.08187 0.00005 0.00000 -0.01039 -0.01000 2.07187 A3 2.08086 -0.00019 0.00000 0.00610 0.00646 2.08733 A4 2.10844 0.00038 0.00000 0.00287 0.00307 2.11150 A5 2.06743 0.00005 0.00000 -0.00578 -0.00590 2.06153 A6 2.10681 -0.00043 0.00000 0.00322 0.00310 2.10991 A7 2.13389 -0.00042 0.00000 -0.00647 -0.00649 2.12740 A8 2.11660 -0.00018 0.00000 0.00304 0.00325 2.11985 A9 1.14585 0.00056 0.00000 -0.03394 -0.03305 1.11280 A10 2.03255 0.00060 0.00000 0.00341 0.00322 2.03577 A11 1.32811 -0.00090 0.00000 0.00663 0.00588 1.33399 A12 2.30180 0.00006 0.00000 0.02930 0.02916 2.33096 A13 1.95760 0.00119 0.00000 0.01144 0.01087 1.96847 A14 1.88095 -0.00037 0.00000 0.00117 0.00115 1.88211 A15 1.92409 -0.00031 0.00000 -0.00743 -0.00709 1.91701 A16 1.91503 -0.00011 0.00000 0.00041 0.00052 1.91555 A17 1.91760 -0.00075 0.00000 -0.00604 -0.00584 1.91176 A18 1.86597 0.00031 0.00000 0.00009 0.00001 1.86597 A19 1.96336 -0.00041 0.00000 0.00982 0.00967 1.97303 A20 1.90759 0.00087 0.00000 0.00221 0.00197 1.90956 A21 1.91223 -0.00070 0.00000 -0.00377 -0.00346 1.90877 A22 1.92711 -0.00028 0.00000 0.00174 0.00188 1.92899 A23 1.88443 0.00054 0.00000 -0.00729 -0.00740 1.87704 A24 1.86646 -0.00003 0.00000 -0.00356 -0.00357 1.86289 A25 1.96888 -0.00076 0.00000 0.01902 0.01876 1.98764 A26 1.94627 0.00035 0.00000 0.03386 0.03304 1.97930 A27 1.93628 0.00092 0.00000 -0.01570 -0.01594 1.92034 A28 1.91102 0.00015 0.00000 0.01895 0.01726 1.92828 A29 1.90697 -0.00030 0.00000 -0.02094 -0.02101 1.88596 A30 1.78556 -0.00031 0.00000 -0.04137 -0.04057 1.74500 A31 1.29689 0.00009 0.00000 -0.02515 -0.02683 1.27005 A32 0.98162 0.00044 0.00000 0.06025 0.06310 1.04472 A33 2.72002 -0.00101 0.00000 -0.05989 -0.06171 2.65831 A34 2.21223 0.00020 0.00000 0.01089 0.00982 2.22205 A35 1.91610 0.00008 0.00000 0.00130 -0.00145 1.91465 A36 2.15318 -0.00028 0.00000 -0.01167 -0.00787 2.14532 A37 2.09343 -0.00020 0.00000 -0.01464 -0.01422 2.07921 A38 1.89279 -0.00024 0.00000 -0.03522 -0.03546 1.85733 A39 1.77239 -0.00010 0.00000 -0.05198 -0.05126 1.72113 A40 1.79663 0.00041 0.00000 0.01288 0.01240 1.80903 A41 1.97612 0.00012 0.00000 0.04937 0.04778 2.02391 A42 1.93306 -0.00002 0.00000 0.04343 0.04087 1.97392 A43 1.92888 -0.00084 0.00000 -0.00694 -0.00677 1.92212 A44 2.29654 -0.00023 0.00000 0.00637 0.00630 2.30283 A45 2.05737 0.00107 0.00000 0.00062 0.00053 2.05791 A46 1.87799 0.00082 0.00000 0.00127 0.00042 1.87842 A47 1.90401 -0.00045 0.00000 -0.00565 -0.00429 1.89972 A48 2.39530 0.00015 0.00000 -0.00030 -0.00097 2.39432 A49 1.98349 0.00031 0.00000 0.00586 0.00518 1.98866 D1 -0.00960 -0.00034 0.00000 0.00008 -0.00014 -0.00974 D2 3.09791 -0.00028 0.00000 0.01068 0.01040 3.10831 D3 -3.05959 -0.00013 0.00000 0.00449 0.00446 -3.05513 D4 0.04792 -0.00008 0.00000 0.01509 0.01500 0.06292 D5 0.45969 0.00000 0.00000 -0.03707 -0.03734 0.42234 D6 2.61869 -0.00011 0.00000 0.02832 0.02882 2.64752 D7 -1.68641 0.00026 0.00000 -0.01180 -0.01148 -1.69790 D8 -2.77346 -0.00019 0.00000 -0.04233 -0.04283 -2.81629 D9 -0.61445 -0.00030 0.00000 0.02307 0.02334 -0.59112 D10 1.36363 0.00007 0.00000 -0.01706 -0.01697 1.34666 D11 -0.05293 0.00009 0.00000 0.02295 0.02296 -0.02997 D12 3.06999 0.00008 0.00000 0.02162 0.02176 3.09175 D13 0.87737 -0.00026 0.00000 0.00188 0.00135 0.87872 D14 3.12351 0.00003 0.00000 0.01229 0.01231 3.13582 D15 -0.03675 0.00001 0.00000 0.01096 0.01111 -0.02564 D16 -2.22937 -0.00032 0.00000 -0.00878 -0.00931 -2.23868 D17 -0.34069 -0.00025 0.00000 -0.00380 -0.00355 -0.34425 D18 1.76901 0.00011 0.00000 0.00454 0.00467 1.77369 D19 -2.48356 0.00010 0.00000 0.00131 0.00152 -2.48205 D20 2.81872 -0.00023 0.00000 -0.00254 -0.00241 2.81631 D21 -1.35476 0.00013 0.00000 0.00581 0.00582 -1.34894 D22 0.67585 0.00012 0.00000 0.00258 0.00266 0.67851 D23 -1.19261 -0.00050 0.00000 0.03356 0.03336 -1.15924 D24 0.91710 -0.00014 0.00000 0.04191 0.04159 0.95869 D25 2.94771 -0.00015 0.00000 0.03868 0.03843 2.98614 D26 -1.64179 0.00016 0.00000 -0.07546 -0.07601 -1.71780 D27 1.86137 0.00095 0.00000 -0.01815 -0.01980 1.84157 D28 0.16386 0.00032 0.00000 -0.14289 -0.14149 0.02236 D29 0.72654 -0.00006 0.00000 -0.06252 -0.06268 0.66386 D30 -2.05349 0.00073 0.00000 -0.00521 -0.00646 -2.05995 D31 2.53218 0.00010 0.00000 -0.12996 -0.12815 2.40403 D32 2.70283 -0.00003 0.00000 -0.04878 -0.04897 2.65386 D33 -0.07719 0.00076 0.00000 0.00853 0.00724 -0.06996 D34 -1.77471 0.00013 0.00000 -0.11621 -0.11445 -1.88916 D35 0.76872 0.00009 0.00000 -0.03632 -0.03659 0.73214 D36 2.91590 0.00008 0.00000 -0.02575 -0.02598 2.88992 D37 -1.32742 0.00016 0.00000 -0.03092 -0.03114 -1.35856 D38 -1.32119 -0.00014 0.00000 -0.04546 -0.04550 -1.36670 D39 0.82598 -0.00015 0.00000 -0.03489 -0.03490 0.79108 D40 2.86585 -0.00008 0.00000 -0.04006 -0.04006 2.82579 D41 2.91526 -0.00002 0.00000 -0.04226 -0.04239 2.87288 D42 -1.22075 -0.00002 0.00000 -0.03169 -0.03178 -1.25253 D43 0.81912 0.00005 0.00000 -0.03686 -0.03694 0.78218 D44 -0.83378 0.00056 0.00000 0.05501 0.05514 -0.77865 D45 -3.01214 0.00054 0.00000 -0.01727 -0.01776 -3.02990 D46 1.32857 0.00099 0.00000 0.03257 0.03200 1.36057 D47 -2.96998 -0.00008 0.00000 0.04398 0.04430 -2.92568 D48 1.13484 -0.00010 0.00000 -0.02829 -0.02860 1.10624 D49 -0.80763 0.00035 0.00000 0.02154 0.02116 -0.78647 D50 1.27836 -0.00021 0.00000 0.05151 0.05181 1.33017 D51 -0.90000 -0.00023 0.00000 -0.02076 -0.02109 -0.92109 D52 -2.84247 0.00022 0.00000 0.02907 0.02868 -2.81380 D53 0.25735 -0.00023 0.00000 -0.08542 -0.08554 0.17182 D54 -1.79661 -0.00044 0.00000 -0.06365 -0.06447 -1.86109 D55 2.44958 -0.00028 0.00000 -0.07384 -0.07433 2.37526 D56 -1.92408 0.00032 0.00000 -0.08389 -0.08395 -2.00804 D57 2.30513 0.00011 0.00000 -0.06212 -0.06289 2.24224 D58 0.26815 0.00027 0.00000 -0.07231 -0.07274 0.19541 D59 2.33491 0.00043 0.00000 -0.07630 -0.07625 2.25866 D60 0.28094 0.00022 0.00000 -0.05454 -0.05518 0.22576 D61 -1.75604 0.00038 0.00000 -0.06472 -0.06504 -1.82108 D62 0.57356 -0.00051 0.00000 0.03861 0.03689 0.61045 D63 2.67615 -0.00062 0.00000 -0.00580 -0.00755 2.66860 D64 -1.51925 -0.00032 0.00000 0.07949 0.07863 -1.44062 D65 0.94940 0.00049 0.00000 0.11751 0.11795 1.06735 D66 3.05199 0.00038 0.00000 0.07310 0.07351 3.12550 D67 -1.14341 0.00067 0.00000 0.15839 0.15968 -0.98373 D68 -2.13135 0.00053 0.00000 0.10868 0.10832 -2.02304 D69 -0.02877 0.00043 0.00000 0.06427 0.06388 0.03511 D70 2.05902 0.00072 0.00000 0.14956 0.15005 2.20907 D71 -1.66599 -0.00015 0.00000 0.04974 0.04967 -1.61631 D72 1.50929 -0.00018 0.00000 0.05334 0.05297 1.56226 D73 0.00458 -0.00033 0.00000 -0.04551 -0.04488 -0.04031 D74 -3.10334 -0.00036 0.00000 -0.04192 -0.04158 3.13827 D75 -3.07865 -0.00030 0.00000 -0.05490 -0.05474 -3.13339 D76 0.09662 -0.00033 0.00000 -0.05131 -0.05144 0.04518 D77 2.28053 -0.00053 0.00000 -0.09368 -0.09285 2.18768 D78 -0.82967 -0.00060 0.00000 -0.09606 -0.09544 -0.92511 D79 0.04537 -0.00041 0.00000 -0.06456 -0.06424 -0.01887 D80 -3.06483 -0.00047 0.00000 -0.06693 -0.06683 -3.13166 D81 -2.07199 -0.00078 0.00000 -0.15204 -0.15286 -2.22484 D82 1.10100 -0.00085 0.00000 -0.15441 -0.15545 0.94555 D83 -0.04382 0.00022 0.00000 0.03943 0.03889 -0.00493 D84 3.07121 0.00025 0.00000 0.04158 0.04121 3.11242 D85 0.02505 0.00008 0.00000 0.00238 0.00201 0.02705 D86 -3.14151 0.00011 0.00000 -0.00035 -0.00053 3.14115 Item Value Threshold Converged? Maximum Force 0.004060 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.344376 0.001800 NO RMS Displacement 0.065978 0.001200 NO Predicted change in Energy=-8.967741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535324 0.041073 -1.105144 2 6 0 2.412851 -1.041733 -0.832123 3 6 0 2.832706 -1.299732 0.434583 4 6 0 2.431680 -0.451874 1.578956 5 6 0 1.950121 0.921243 1.152172 6 6 0 1.056561 0.882834 -0.072379 7 1 0 3.476130 -2.165138 0.662244 8 1 0 2.726212 -1.681325 -1.673503 9 1 0 1.152545 0.166921 -2.131903 10 1 0 1.610142 -0.988059 2.134893 11 1 0 3.292442 -0.343030 2.292935 12 1 0 1.421078 1.413828 2.009669 13 1 0 2.836852 1.567106 0.904697 14 1 0 0.820016 1.926045 -0.419846 15 6 0 -1.008456 -0.864512 -0.052099 16 6 0 -0.501316 0.374771 0.423233 17 6 0 -1.488165 1.404591 -0.129681 18 8 0 -2.461653 0.774279 -0.882724 19 1 0 -0.588410 -1.850705 0.107229 20 1 0 -0.359228 0.453372 1.528188 21 6 0 -2.177211 -0.631011 -0.871389 22 8 0 -2.975087 -1.303984 -1.508512 23 8 0 -1.533869 2.623513 -0.039606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420233 0.000000 3 C 2.419032 1.359186 0.000000 4 C 2.872428 2.482255 1.479620 0.000000 5 C 2.458095 2.829279 2.495320 1.516408 0.000000 6 C 1.415762 2.474003 2.859247 2.529684 1.516393 7 H 3.428958 2.150752 1.102158 2.206017 3.477712 8 H 2.169770 1.102358 2.144990 3.489526 3.919198 9 H 1.102992 2.176842 3.400126 3.973609 3.462697 10 H 3.400375 3.074152 2.117276 1.127602 2.174112 11 H 3.844729 3.320822 2.140119 1.123621 2.168307 12 H 3.405814 3.884478 3.440493 2.165103 1.121529 13 H 2.839404 3.162652 2.905131 2.166811 1.124578 14 H 2.129418 3.393347 3.897000 3.499595 2.181285 15 C 2.898241 3.513571 3.896254 3.829510 3.659558 16 C 2.568111 3.474877 3.730924 3.259065 2.615249 17 C 3.457194 4.657880 5.128516 4.661661 3.701159 18 O 4.069753 5.202043 5.836699 5.613201 4.860674 19 H 3.091750 3.247212 3.480627 3.639183 3.901248 20 H 3.270131 3.935839 3.802340 2.934487 2.386081 21 C 3.780113 4.608568 5.220346 5.222850 4.851717 22 O 4.723948 5.436556 6.124221 6.284240 6.023997 23 O 4.150219 5.444145 5.889285 5.272886 4.056629 6 7 8 9 10 6 C 0.000000 7 H 3.960318 0.000000 8 H 3.453440 2.500433 0.000000 9 H 2.182518 4.317962 2.470338 0.000000 10 H 2.945971 2.652569 4.028662 4.443976 0.000000 11 H 3.478019 2.452137 4.224250 4.941498 1.808639 12 H 2.179392 4.341404 4.984887 4.333532 2.412568 13 H 2.142975 3.794352 4.148694 3.744109 3.089833 14 H 1.124711 4.996363 4.268297 2.477142 3.955122 15 C 2.705166 4.723709 4.152575 3.171650 3.413979 16 C 1.711941 4.725288 4.363574 3.050767 3.040616 17 C 2.598296 6.165576 5.446764 3.537523 4.522452 18 O 3.611963 6.803262 5.793899 3.871920 5.365759 19 H 3.195376 4.114292 3.766486 3.480726 3.112750 20 H 2.179612 4.724026 4.932312 3.970362 2.514803 21 C 3.658884 6.055232 5.078396 3.648680 4.848635 22 O 4.806125 6.860901 5.716154 4.426005 5.865026 23 O 3.121116 6.965907 6.272922 4.198735 5.258964 11 12 13 14 15 11 H 0.000000 12 H 2.582400 0.000000 13 H 2.404867 1.802463 0.000000 14 H 4.315180 2.554640 2.439443 0.000000 15 C 4.926343 3.917187 4.649153 3.356449 0.000000 16 C 4.289945 2.700374 3.577267 2.205255 1.420899 17 C 5.637149 3.611177 4.449957 2.384073 2.320553 18 O 6.666544 4.883704 5.647797 3.508585 2.342511 19 H 4.702277 4.279544 4.904061 4.065133 1.083697 20 H 3.814943 2.079372 3.441522 2.711865 2.157689 21 C 6.325582 5.042772 5.755609 3.965577 1.446287 22 O 7.392993 6.252228 6.917034 5.101086 2.486345 23 O 6.126533 3.794019 4.594661 2.484314 3.527398 16 17 18 19 20 16 C 0.000000 17 C 1.529742 0.000000 18 O 2.389153 1.382768 0.000000 19 H 2.249486 3.385651 3.373365 0.000000 20 H 1.116822 2.219875 3.214913 2.716693 0.000000 21 C 2.344412 2.273454 1.433833 2.229267 3.199831 22 O 3.559409 3.383561 2.230336 2.933555 4.376363 23 O 2.517384 1.223100 2.234121 4.575377 2.923571 21 22 23 21 C 0.000000 22 O 1.222874 0.000000 23 O 3.420188 4.433962 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183231 0.396140 -1.300802 2 6 0 -2.249409 1.262297 -0.940109 3 6 0 -3.023003 1.004408 0.147288 4 6 0 -2.821025 -0.200223 0.982359 5 6 0 -2.049322 -1.290138 0.263992 6 6 0 -0.878444 -0.757693 -0.539123 7 1 0 -3.822421 1.695101 0.461336 8 1 0 -2.417915 2.162320 -1.553915 9 1 0 -0.527809 0.683639 -2.140062 10 1 0 -2.263276 0.112820 1.911018 11 1 0 -3.815012 -0.602497 1.318052 12 1 0 -1.700865 -2.052847 1.008762 13 1 0 -2.735075 -1.824116 -0.449650 14 1 0 -0.409253 -1.581456 -1.144309 15 6 0 0.830641 0.922069 0.716007 16 6 0 0.401258 -0.421851 0.547299 17 6 0 1.638164 -1.128782 -0.009859 18 8 0 2.674191 -0.225737 -0.162185 19 1 0 0.244716 1.758221 1.079244 20 1 0 -0.015771 -0.919588 1.455944 21 6 0 2.195872 1.058789 0.258624 22 8 0 3.027569 1.951024 0.171333 23 8 0 1.834950 -2.287999 -0.346707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4504431 0.5703352 0.4693231 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.8780493599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999693 -0.024752 0.001034 0.000867 Ang= -2.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.260713598055E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273082 -0.000514970 0.000363349 2 6 0.000295704 0.000073462 0.000811754 3 6 -0.000371714 0.000801332 -0.001329739 4 6 0.000104358 -0.000975684 -0.000171844 5 6 -0.000168810 0.000665411 0.000924378 6 6 0.003621971 0.000504372 -0.002759807 7 1 -0.000155084 0.000092830 -0.000462437 8 1 -0.000019870 -0.000054876 -0.000039232 9 1 -0.000027013 0.000020148 0.000007287 10 1 0.000076348 -0.000189223 0.000100238 11 1 -0.000079697 0.000244842 0.000010587 12 1 -0.000106413 0.000286909 -0.000058050 13 1 0.000210913 -0.000156660 0.000203634 14 1 -0.000374667 0.000139253 0.000343863 15 6 -0.000137559 0.000399786 -0.001433538 16 6 -0.004404099 -0.001077016 0.003032395 17 6 0.000750200 0.000737020 -0.001254466 18 8 0.000386184 0.000158545 -0.000067193 19 1 -0.000975195 -0.000112039 0.001718931 20 1 0.001203683 0.000370101 -0.000034726 21 6 0.000275118 -0.001062096 -0.000322196 22 8 0.000014426 -0.000404879 -0.000547048 23 8 -0.000391867 0.000053432 0.000963860 ------------------------------------------------------------------- Cartesian Forces: Max 0.004404099 RMS 0.001015399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003077307 RMS 0.000389372 Search for a saddle point. Step number 71 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 54 61 63 64 69 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00517 -0.00146 0.00265 0.00730 0.00999 Eigenvalues --- 0.01063 0.01333 0.01661 0.01929 0.01946 Eigenvalues --- 0.02407 0.02702 0.03057 0.03107 0.03235 Eigenvalues --- 0.03564 0.03824 0.03959 0.04124 0.04258 Eigenvalues --- 0.04619 0.04949 0.05574 0.05843 0.06029 Eigenvalues --- 0.06445 0.06672 0.06768 0.07261 0.08316 Eigenvalues --- 0.09587 0.09809 0.10001 0.10942 0.12044 Eigenvalues --- 0.12835 0.14237 0.14681 0.19911 0.22433 Eigenvalues --- 0.25553 0.26998 0.29309 0.30900 0.34171 Eigenvalues --- 0.35046 0.37761 0.38516 0.39582 0.39612 Eigenvalues --- 0.39674 0.40059 0.40244 0.40632 0.41127 Eigenvalues --- 0.43252 0.44076 0.45745 0.51479 0.57533 Eigenvalues --- 0.61777 0.93181 0.94265 Eigenvectors required to have negative eigenvalues: R16 D70 D67 D81 D82 1 0.38358 0.26259 0.25151 -0.24379 -0.23838 A33 D27 D30 D68 D63 1 -0.20013 0.17454 0.17434 0.15670 -0.15049 RFO step: Lambda0=1.560855577D-03 Lambda=-1.78394208D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.08171308 RMS(Int)= 0.00543490 Iteration 2 RMS(Cart)= 0.00691628 RMS(Int)= 0.00149277 Iteration 3 RMS(Cart)= 0.00002864 RMS(Int)= 0.00149260 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00149260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68385 -0.00061 0.00000 -0.00600 -0.00474 2.67911 R2 2.67540 -0.00009 0.00000 0.01121 0.01144 2.68684 R3 2.08435 0.00000 0.00000 0.00075 0.00075 2.08510 R4 2.56849 -0.00124 0.00000 -0.00259 -0.00150 2.56699 R5 2.08316 0.00006 0.00000 0.00059 0.00059 2.08374 R6 2.79608 -0.00009 0.00000 -0.00064 0.00019 2.79627 R7 2.08278 -0.00026 0.00000 0.00012 0.00012 2.08290 R8 7.36285 0.00061 0.00000 0.24705 0.24450 7.60735 R9 2.86560 0.00017 0.00000 -0.00217 -0.00007 2.86552 R10 2.13086 0.00008 0.00000 -0.00030 -0.00030 2.13056 R11 2.12334 -0.00003 0.00000 0.00044 0.00044 2.12377 R12 2.86557 0.00031 0.00000 0.01515 0.01633 2.88190 R13 2.11938 0.00013 0.00000 -0.00002 -0.00002 2.11936 R14 2.12514 0.00003 0.00000 -0.00048 -0.00048 2.12466 R15 2.12540 0.00010 0.00000 0.00543 0.00543 2.13083 R16 3.23510 0.00308 0.00000 -0.06740 -0.06662 3.16848 R17 2.68511 0.00056 0.00000 0.01175 0.00809 2.69320 R18 2.04789 -0.00002 0.00000 -0.00081 -0.00081 2.04708 R19 2.73309 -0.00018 0.00000 -0.00818 -0.01044 2.72265 R20 2.89079 0.00005 0.00000 0.00534 0.00589 2.89669 R21 2.11049 0.00014 0.00000 0.00423 0.00423 2.11472 R22 2.61305 0.00028 0.00000 -0.00598 -0.00272 2.61033 R23 2.31132 0.00014 0.00000 0.00084 0.00084 2.31216 R24 2.70955 0.00062 0.00000 0.00515 0.00672 2.71627 R25 2.31090 0.00050 0.00000 0.00141 0.00141 2.31230 A1 2.12001 0.00010 0.00000 0.00924 0.00962 2.12963 A2 2.07187 -0.00002 0.00000 0.00068 0.00044 2.07230 A3 2.08733 -0.00007 0.00000 -0.00942 -0.00962 2.07770 A4 2.11150 -0.00018 0.00000 -0.00250 -0.00121 2.11029 A5 2.06153 0.00009 0.00000 0.00271 0.00203 2.06355 A6 2.10991 0.00009 0.00000 -0.00036 -0.00101 2.10891 A7 2.12740 0.00057 0.00000 0.00036 -0.00163 2.12577 A8 2.11985 -0.00032 0.00000 -0.00829 -0.00676 2.11309 A9 1.11280 0.00043 0.00000 -0.03735 -0.03665 1.07616 A10 2.03577 -0.00024 0.00000 0.00800 0.00845 2.04422 A11 1.33399 0.00019 0.00000 0.00482 0.00259 1.33658 A12 2.33096 -0.00034 0.00000 0.04572 0.04628 2.37724 A13 1.96847 -0.00007 0.00000 0.00110 0.00207 1.97054 A14 1.88211 -0.00024 0.00000 -0.00146 -0.00175 1.88036 A15 1.91701 0.00035 0.00000 0.00113 0.00082 1.91782 A16 1.91555 0.00040 0.00000 0.00533 0.00471 1.92026 A17 1.91176 -0.00040 0.00000 -0.00475 -0.00470 1.90706 A18 1.86597 -0.00003 0.00000 -0.00138 -0.00122 1.86475 A19 1.97303 -0.00059 0.00000 -0.00182 -0.00158 1.97145 A20 1.90956 0.00044 0.00000 0.00615 0.00588 1.91543 A21 1.90877 -0.00013 0.00000 -0.00329 -0.00315 1.90562 A22 1.92899 0.00013 0.00000 -0.00497 -0.00504 1.92396 A23 1.87704 0.00029 0.00000 0.00399 0.00392 1.88095 A24 1.86289 -0.00012 0.00000 -0.00006 -0.00002 1.86287 A25 1.98764 0.00026 0.00000 -0.01034 -0.01121 1.97643 A26 1.97930 0.00011 0.00000 -0.01930 -0.01940 1.95990 A27 1.92034 -0.00002 0.00000 0.01502 0.01434 1.93468 A28 1.92828 -0.00008 0.00000 -0.01369 -0.01381 1.91447 A29 1.88596 -0.00027 0.00000 0.01237 0.01236 1.89832 A30 1.74500 -0.00007 0.00000 0.02229 0.02325 1.76824 A31 1.27005 0.00000 0.00000 -0.07062 -0.06903 1.20102 A32 1.04472 0.00043 0.00000 0.04231 0.04140 1.08613 A33 2.65831 -0.00085 0.00000 0.07326 0.06844 2.72675 A34 2.22205 0.00010 0.00000 -0.00450 -0.00601 2.21604 A35 1.91465 0.00012 0.00000 0.00307 0.00982 1.92446 A36 2.14532 -0.00022 0.00000 0.00225 -0.00315 2.14217 A37 2.07921 -0.00026 0.00000 0.00128 -0.00120 2.07801 A38 1.85733 -0.00033 0.00000 0.01114 0.01636 1.87369 A39 1.72113 -0.00007 0.00000 0.02941 0.02830 1.74943 A40 1.80903 0.00020 0.00000 -0.00649 -0.00940 1.79964 A41 2.02391 0.00024 0.00000 -0.01917 -0.01801 2.00590 A42 1.97392 0.00018 0.00000 -0.01483 -0.01477 1.95916 A43 1.92212 -0.00040 0.00000 0.00253 0.00211 1.92423 A44 2.30283 -0.00004 0.00000 -0.00374 -0.00353 2.29930 A45 2.05791 0.00044 0.00000 0.00138 0.00157 2.05948 A46 1.87842 0.00041 0.00000 0.00137 0.00236 1.88078 A47 1.89972 -0.00034 0.00000 -0.00054 -0.00515 1.89457 A48 2.39432 -0.00006 0.00000 0.00448 0.00676 2.40109 A49 1.98866 0.00040 0.00000 -0.00376 -0.00145 1.98721 D1 -0.00974 0.00011 0.00000 0.01646 0.01624 0.00651 D2 3.10831 0.00015 0.00000 0.00931 0.00852 3.11683 D3 -3.05513 0.00008 0.00000 0.01094 0.01139 -3.04373 D4 0.06292 0.00012 0.00000 0.00379 0.00366 0.06659 D5 0.42234 -0.00011 0.00000 -0.01521 -0.01498 0.40737 D6 2.64752 0.00011 0.00000 -0.06079 -0.05991 2.58761 D7 -1.69790 0.00008 0.00000 -0.03519 -0.03382 -1.73172 D8 -2.81629 -0.00007 0.00000 -0.00908 -0.00956 -2.82585 D9 -0.59112 0.00014 0.00000 -0.05466 -0.05449 -0.64561 D10 1.34666 0.00011 0.00000 -0.02906 -0.02840 1.31825 D11 -0.02997 0.00009 0.00000 -0.00578 -0.00596 -0.03593 D12 3.09175 0.00009 0.00000 -0.00157 -0.00185 3.08990 D13 0.87872 0.00027 0.00000 -0.04219 -0.04441 0.83431 D14 3.13582 0.00005 0.00000 0.00153 0.00193 3.13775 D15 -0.02564 0.00005 0.00000 0.00573 0.00604 -0.01960 D16 -2.23868 0.00023 0.00000 -0.03489 -0.03652 -2.27520 D17 -0.34425 -0.00022 0.00000 -0.00938 -0.00890 -0.35315 D18 1.77369 0.00007 0.00000 -0.00300 -0.00288 1.77081 D19 -2.48205 0.00009 0.00000 -0.00485 -0.00487 -2.48692 D20 2.81631 -0.00022 0.00000 -0.01322 -0.01270 2.80362 D21 -1.34894 0.00007 0.00000 -0.00684 -0.00667 -1.35561 D22 0.67851 0.00009 0.00000 -0.00869 -0.00867 0.66984 D23 -1.15924 -0.00056 0.00000 0.04151 0.04220 -1.11704 D24 0.95869 -0.00026 0.00000 0.04790 0.04823 1.00692 D25 2.98614 -0.00024 0.00000 0.04604 0.04623 3.03237 D26 -1.71780 -0.00014 0.00000 -0.09739 -0.09784 -1.81564 D27 1.84157 0.00051 0.00000 -0.14942 -0.14758 1.69399 D28 0.02236 0.00011 0.00000 -0.22274 -0.22571 -0.20335 D29 0.66386 0.00010 0.00000 -0.06910 -0.06940 0.59446 D30 -2.05995 0.00075 0.00000 -0.12112 -0.11914 -2.17910 D31 2.40403 0.00035 0.00000 -0.19445 -0.19727 2.20675 D32 2.65386 -0.00012 0.00000 -0.04619 -0.04584 2.60802 D33 -0.06996 0.00054 0.00000 -0.09822 -0.09558 -0.16554 D34 -1.88916 0.00013 0.00000 -0.17154 -0.17371 -2.06287 D35 0.73214 -0.00024 0.00000 0.01249 0.01246 0.74459 D36 2.88992 -0.00016 0.00000 0.00936 0.00918 2.89910 D37 -1.35856 -0.00014 0.00000 0.01091 0.01070 -1.34786 D38 -1.36670 -0.00017 0.00000 0.00991 0.01001 -1.35669 D39 0.79108 -0.00009 0.00000 0.00677 0.00673 0.79781 D40 2.82579 -0.00006 0.00000 0.00832 0.00825 2.83404 D41 2.87288 -0.00013 0.00000 0.01126 0.01151 2.88439 D42 -1.25253 -0.00005 0.00000 0.00812 0.00824 -1.24429 D43 0.78218 -0.00002 0.00000 0.00967 0.00976 0.79194 D44 -0.77865 0.00030 0.00000 0.00298 0.00331 -0.77533 D45 -3.02990 0.00000 0.00000 0.05018 0.04999 -2.97991 D46 1.36057 0.00025 0.00000 0.02440 0.02325 1.38382 D47 -2.92568 0.00005 0.00000 -0.00001 0.00056 -2.92512 D48 1.10624 -0.00025 0.00000 0.04720 0.04724 1.15349 D49 -0.78647 0.00000 0.00000 0.02141 0.02050 -0.76597 D50 1.33017 -0.00003 0.00000 0.00045 0.00106 1.33123 D51 -0.92109 -0.00033 0.00000 0.04766 0.04774 -0.87335 D52 -2.81380 -0.00008 0.00000 0.02187 0.02099 -2.79280 D53 0.17182 -0.00005 0.00000 -0.13587 -0.13640 0.03542 D54 -1.86109 0.00010 0.00000 -0.13681 -0.13609 -1.99717 D55 2.37526 0.00004 0.00000 -0.13626 -0.13756 2.23770 D56 -2.00804 -0.00018 0.00000 -0.14107 -0.14037 -2.14841 D57 2.24224 -0.00002 0.00000 -0.14200 -0.14006 2.10218 D58 0.19541 -0.00009 0.00000 -0.14146 -0.14153 0.05387 D59 2.25866 0.00003 0.00000 -0.14016 -0.14016 2.11851 D60 0.22576 0.00019 0.00000 -0.14110 -0.13985 0.08591 D61 -1.82108 0.00012 0.00000 -0.14055 -0.14132 -1.96240 D62 0.61045 -0.00034 0.00000 0.06414 0.06042 0.67088 D63 2.66860 -0.00076 0.00000 0.07419 0.07352 2.74212 D64 -1.44062 -0.00024 0.00000 0.03823 0.03725 -1.40337 D65 1.06735 0.00054 0.00000 0.01692 0.01336 1.08071 D66 3.12550 0.00012 0.00000 0.02696 0.02645 -3.13124 D67 -0.98373 0.00065 0.00000 -0.00900 -0.00981 -0.99354 D68 -2.02304 0.00056 0.00000 -0.00104 -0.00400 -2.02704 D69 0.03511 0.00014 0.00000 0.00900 0.00909 0.04420 D70 2.20907 0.00067 0.00000 -0.02695 -0.02717 2.18190 D71 -1.61631 -0.00005 0.00000 0.12334 0.12463 -1.49169 D72 1.56226 -0.00013 0.00000 0.11656 0.11766 1.67993 D73 -0.04031 -0.00013 0.00000 0.00197 0.00161 -0.03870 D74 3.13827 -0.00021 0.00000 -0.00480 -0.00535 3.13292 D75 -3.13339 -0.00012 0.00000 -0.01481 -0.01475 3.13504 D76 0.04518 -0.00020 0.00000 -0.02158 -0.02171 0.02347 D77 2.18768 -0.00045 0.00000 -0.01391 -0.01538 2.17230 D78 -0.92511 -0.00061 0.00000 -0.02155 -0.02278 -0.94789 D79 -0.01887 -0.00008 0.00000 -0.01764 -0.01729 -0.03616 D80 -3.13166 -0.00024 0.00000 -0.02528 -0.02469 3.12683 D81 -2.22484 -0.00063 0.00000 0.02004 0.01999 -2.20485 D82 0.94555 -0.00078 0.00000 0.01241 0.01259 0.95814 D83 -0.00493 0.00000 0.00000 0.01930 0.01891 0.01398 D84 3.11242 0.00013 0.00000 0.02563 0.02507 3.13749 D85 0.02705 0.00008 0.00000 -0.01342 -0.01306 0.01400 D86 3.14115 0.00014 0.00000 -0.00821 -0.00770 3.13345 Item Value Threshold Converged? Maximum Force 0.003077 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.416632 0.001800 NO RMS Displacement 0.086650 0.001200 NO Predicted change in Energy= 9.119879D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542528 -0.051739 -1.098250 2 6 0 2.470110 -1.079023 -0.791293 3 6 0 2.899917 -1.273319 0.482575 4 6 0 2.460434 -0.402325 1.595140 5 6 0 1.930789 0.937434 1.121959 6 6 0 1.027567 0.821512 -0.101352 7 1 0 3.583407 -2.101194 0.732294 8 1 0 2.810724 -1.735684 -1.609007 9 1 0 1.146113 0.015348 -2.125780 10 1 0 1.660435 -0.953403 2.167363 11 1 0 3.312761 -0.233351 2.307901 12 1 0 1.385939 1.446725 1.959554 13 1 0 2.796129 1.600920 0.847961 14 1 0 0.803879 1.849451 -0.507251 15 6 0 -1.052906 -0.861401 -0.158733 16 6 0 -0.494772 0.326290 0.397161 17 6 0 -1.490669 1.410917 -0.028788 18 8 0 -2.493630 0.861440 -0.803519 19 1 0 -0.656441 -1.866413 -0.079758 20 1 0 -0.342931 0.302135 1.505611 21 6 0 -2.241122 -0.549469 -0.911491 22 8 0 -3.075288 -1.152340 -1.573273 23 8 0 -1.521708 2.615963 0.180867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417725 0.000000 3 C 2.415320 1.358391 0.000000 4 C 2.867021 2.480539 1.479721 0.000000 5 C 2.461410 2.831519 2.497088 1.516370 0.000000 6 C 1.421815 2.483743 2.869666 2.535541 1.525037 7 H 3.422915 2.146062 1.102223 2.211725 3.480840 8 H 2.169070 1.102668 2.143934 3.488138 3.921482 9 H 1.103388 2.175195 3.397059 3.968266 3.466089 10 H 3.389857 3.070017 2.115934 1.127441 2.177435 11 H 3.842990 3.321179 2.140978 1.123852 2.164958 12 H 3.408824 3.888700 3.445611 2.169407 1.121518 13 H 2.844387 3.158408 2.899229 2.164246 1.124324 14 H 2.123536 3.381267 3.889065 3.497816 2.180832 15 C 2.876546 3.585963 4.025638 3.953527 3.711928 16 C 2.555337 3.489678 3.753659 3.270974 2.604261 17 C 3.533185 4.740146 5.171447 4.640712 3.640712 18 O 4.148655 5.329565 5.941514 5.647426 4.825839 19 H 3.027512 3.301755 3.649063 3.829326 3.999930 20 H 3.234234 3.885430 3.747629 2.891909 2.391777 21 C 3.820813 4.742423 5.375654 5.330054 4.873462 22 O 4.770869 5.600742 6.320145 6.422272 6.057412 23 O 4.259380 5.525634 5.896467 5.193043 3.952575 6 7 8 9 10 6 C 0.000000 7 H 3.971082 0.000000 8 H 3.462936 2.492454 0.000000 9 H 2.182261 4.311466 2.470648 0.000000 10 H 2.949222 2.659826 4.024438 4.431037 0.000000 11 H 3.484157 2.458582 4.225070 4.941027 1.807874 12 H 2.183267 4.350031 4.989225 4.335471 2.424695 13 H 2.153250 3.786666 4.143649 3.752297 3.091147 14 H 1.127586 4.986968 4.253762 2.469959 3.967775 15 C 2.676538 4.881231 4.218448 3.077928 3.575109 16 C 1.676686 4.757787 4.382094 3.025627 3.068574 17 C 2.587311 6.217750 5.558792 3.646588 4.510271 18 O 3.590747 6.932987 5.960708 3.963834 5.419968 19 H 3.171953 4.323293 3.791692 3.313070 3.354259 20 H 2.174936 4.667992 4.878432 3.935289 2.455151 21 C 3.635965 6.247800 5.235912 3.642372 4.986447 22 O 4.784983 7.110146 5.914956 4.414633 6.038130 23 O 3.130257 6.972650 6.396128 4.381905 5.178087 11 12 13 14 15 11 H 0.000000 12 H 2.580048 0.000000 13 H 2.400601 1.802236 0.000000 14 H 4.307858 2.566341 2.422278 0.000000 15 C 5.053492 3.970207 4.678838 3.304214 0.000000 16 C 4.296677 2.689520 3.557799 2.196469 1.425181 17 C 5.588979 3.497093 4.379661 2.384573 2.317746 18 O 6.677850 4.798769 5.590686 3.455070 2.336582 19 H 4.911453 4.393972 4.980291 4.015337 1.083268 20 H 3.780807 2.122532 3.460209 2.785852 2.151260 21 C 6.427288 5.038180 5.752716 3.897468 1.440765 22 O 7.530952 6.256081 6.922164 5.019471 2.485075 23 O 6.001247 3.603506 4.485427 2.543502 3.525218 16 17 18 19 20 16 C 0.000000 17 C 1.532860 0.000000 18 O 2.392374 1.381326 0.000000 19 H 2.249785 3.382221 3.367533 0.000000 20 H 1.119062 2.213838 3.204748 2.704493 0.000000 21 C 2.351438 2.277160 1.437388 2.222011 3.189159 22 O 3.567635 3.386257 2.232971 2.931094 4.365868 23 O 2.518727 1.223543 2.234278 4.572560 2.915178 21 22 23 21 C 0.000000 22 O 1.223619 0.000000 23 O 3.425020 4.437424 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224275 0.568926 -1.233471 2 6 0 -2.345378 1.331116 -0.818577 3 6 0 -3.111086 0.931996 0.230050 4 6 0 -2.842759 -0.329195 0.955980 5 6 0 -2.011212 -1.308400 0.150333 6 6 0 -0.853981 -0.641298 -0.585552 7 1 0 -3.954040 1.546833 0.585437 8 1 0 -2.561919 2.272415 -1.350501 9 1 0 -0.572887 0.972527 -2.027363 10 1 0 -2.309713 -0.067182 1.914277 11 1 0 -3.812757 -0.817170 1.245858 12 1 0 -1.627341 -2.121094 0.821135 13 1 0 -2.665683 -1.804568 -0.617514 14 1 0 -0.379404 -1.378339 -1.294774 15 6 0 0.889187 0.946477 0.681013 16 6 0 0.395988 -0.378419 0.500609 17 6 0 1.621501 -1.137761 -0.020139 18 8 0 2.692918 -0.277316 -0.160713 19 1 0 0.336775 1.802890 1.048257 20 1 0 -0.036054 -0.850017 1.418887 21 6 0 2.263620 1.029353 0.256903 22 8 0 3.136862 1.883517 0.185517 23 8 0 1.781894 -2.310334 -0.330628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4812969 0.5578950 0.4579358 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.0578870147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 -0.022547 -0.002854 0.001775 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) = -0.256462624617E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215056 -0.000848728 -0.000365487 2 6 -0.001154094 0.000564398 -0.000829185 3 6 0.000721008 0.001020846 0.000616838 4 6 0.000403923 -0.001060165 0.000208608 5 6 -0.002619538 0.000244657 -0.002409780 6 6 0.004399768 0.001089167 0.001256064 7 1 -0.000224614 0.000165624 0.000442652 8 1 0.000001972 0.000162335 -0.000153863 9 1 -0.000095787 -0.000149562 -0.000150358 10 1 -0.000031701 0.000041348 0.000171771 11 1 0.000040443 -0.000070087 0.000039583 12 1 -0.000157321 -0.000279682 -0.000149576 13 1 -0.000181042 -0.000149235 -0.000158758 14 1 -0.000721015 -0.000441837 0.000540828 15 6 0.000409007 -0.003049414 -0.002101238 16 6 -0.002505812 0.000885928 0.002871842 17 6 0.000981907 0.001038841 -0.001377795 18 8 -0.000134805 -0.000271386 0.000061637 19 1 -0.000180912 -0.000424566 0.001284976 20 1 0.001329338 0.000258709 0.000007951 21 6 -0.000581080 0.001456313 -0.000378947 22 8 0.000575662 0.000245025 -0.000023788 23 8 -0.000060251 -0.000428529 0.000596024 ------------------------------------------------------------------- Cartesian Forces: Max 0.004399768 RMS 0.001099793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003121493 RMS 0.000404041 Search for a saddle point. Step number 72 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 51 65 67 69 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00873 -0.00110 0.00291 0.00721 0.01004 Eigenvalues --- 0.01060 0.01335 0.01651 0.01859 0.01948 Eigenvalues --- 0.02371 0.02613 0.03056 0.03142 0.03237 Eigenvalues --- 0.03543 0.03801 0.03951 0.04112 0.04228 Eigenvalues --- 0.04572 0.04938 0.05558 0.05849 0.06052 Eigenvalues --- 0.06448 0.06663 0.06764 0.07223 0.08261 Eigenvalues --- 0.09588 0.09812 0.10010 0.10912 0.11915 Eigenvalues --- 0.12672 0.14257 0.14598 0.19616 0.22177 Eigenvalues --- 0.25513 0.26983 0.29386 0.30851 0.34141 Eigenvalues --- 0.34881 0.37750 0.38517 0.39569 0.39610 Eigenvalues --- 0.39674 0.40031 0.40251 0.40626 0.41011 Eigenvalues --- 0.43237 0.44069 0.45701 0.51435 0.57203 Eigenvalues --- 0.61382 0.93178 0.94256 Eigenvectors required to have negative eigenvalues: R16 D70 D81 D82 D67 1 -0.42735 -0.30046 0.29025 0.28665 -0.26243 D68 A33 D65 D48 D51 1 -0.19972 0.18995 -0.16169 0.14620 0.14449 RFO step: Lambda0=5.250628908D-04 Lambda=-1.17067138D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.943 Iteration 1 RMS(Cart)= 0.07669250 RMS(Int)= 0.00548806 Iteration 2 RMS(Cart)= 0.00763256 RMS(Int)= 0.00171210 Iteration 3 RMS(Cart)= 0.00003735 RMS(Int)= 0.00171190 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00171190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67911 -0.00088 0.00000 -0.00996 -0.00889 2.67022 R2 2.68684 0.00024 0.00000 0.02058 0.02091 2.70775 R3 2.08510 0.00017 0.00000 0.00114 0.00114 2.08625 R4 2.56699 0.00110 0.00000 0.00935 0.01014 2.57713 R5 2.08374 0.00002 0.00000 0.00083 0.00083 2.08457 R6 2.79627 -0.00048 0.00000 -0.00356 -0.00203 2.79424 R7 2.08290 -0.00016 0.00000 -0.00009 -0.00009 2.08281 R8 7.60735 -0.00032 0.00000 0.22537 0.22232 7.82968 R9 2.86552 0.00080 0.00000 0.00427 0.00724 2.87277 R10 2.13056 0.00009 0.00000 -0.00003 -0.00003 2.13052 R11 2.12377 0.00005 0.00000 0.00052 0.00052 2.12429 R12 2.88190 -0.00312 0.00000 -0.00598 -0.00467 2.87723 R13 2.11936 -0.00016 0.00000 0.00033 0.00033 2.11969 R14 2.12466 -0.00019 0.00000 -0.00072 -0.00072 2.12395 R15 2.13083 -0.00045 0.00000 0.00661 0.00661 2.13744 R16 3.16848 0.00052 0.00000 -0.10847 -0.10732 3.06116 R17 2.69320 0.00110 0.00000 0.01884 0.01428 2.70748 R18 2.04708 0.00042 0.00000 0.00007 0.00007 2.04715 R19 2.72265 0.00043 0.00000 -0.01192 -0.01465 2.70800 R20 2.89669 -0.00016 0.00000 0.00610 0.00669 2.90337 R21 2.11472 0.00018 0.00000 0.00597 0.00597 2.12069 R22 2.61033 0.00052 0.00000 -0.00402 -0.00002 2.61031 R23 2.31216 -0.00032 0.00000 0.00099 0.00099 2.31315 R24 2.71627 0.00032 0.00000 0.00461 0.00666 2.72293 R25 2.31230 -0.00050 0.00000 0.00134 0.00134 2.31365 A1 2.12963 -0.00025 0.00000 0.00261 0.00352 2.13315 A2 2.07230 0.00002 0.00000 0.00415 0.00364 2.07595 A3 2.07770 0.00024 0.00000 -0.00671 -0.00716 2.07054 A4 2.11029 0.00002 0.00000 0.00446 0.00580 2.11609 A5 2.06355 -0.00019 0.00000 -0.00080 -0.00150 2.06206 A6 2.10891 0.00017 0.00000 -0.00376 -0.00442 2.10449 A7 2.12577 -0.00019 0.00000 -0.00475 -0.00715 2.11863 A8 2.11309 0.00016 0.00000 0.00324 0.00495 2.11804 A9 1.07616 -0.00010 0.00000 -0.04395 -0.04325 1.03290 A10 2.04422 0.00002 0.00000 0.00150 0.00219 2.04641 A11 1.33658 -0.00020 0.00000 0.00331 0.00106 1.33764 A12 2.37724 0.00008 0.00000 0.04994 0.05049 2.42773 A13 1.97054 -0.00047 0.00000 -0.00327 -0.00207 1.96847 A14 1.88036 0.00023 0.00000 0.00396 0.00368 1.88404 A15 1.91782 0.00009 0.00000 -0.00065 -0.00109 1.91673 A16 1.92026 0.00001 0.00000 0.00054 -0.00011 1.92015 A17 1.90706 0.00027 0.00000 0.00170 0.00164 1.90870 A18 1.86475 -0.00012 0.00000 -0.00224 -0.00206 1.86269 A19 1.97145 0.00060 0.00000 0.00840 0.00852 1.97997 A20 1.91543 -0.00018 0.00000 -0.00544 -0.00551 1.90992 A21 1.90562 -0.00012 0.00000 -0.00221 -0.00220 1.90342 A22 1.92396 -0.00025 0.00000 -0.00382 -0.00391 1.92005 A23 1.88095 -0.00029 0.00000 -0.00047 -0.00044 1.88051 A24 1.86287 0.00022 0.00000 0.00341 0.00342 1.86628 A25 1.97643 0.00053 0.00000 -0.00821 -0.00954 1.96689 A26 1.95990 0.00001 0.00000 -0.02201 -0.02227 1.93763 A27 1.93468 -0.00004 0.00000 0.01095 0.01041 1.94509 A28 1.91447 0.00012 0.00000 -0.02030 -0.02019 1.89428 A29 1.89832 -0.00038 0.00000 0.02089 0.02108 1.91939 A30 1.76824 -0.00036 0.00000 0.02315 0.02398 1.79222 A31 1.20102 0.00003 0.00000 -0.06335 -0.06140 1.13963 A32 1.08613 0.00004 0.00000 0.02859 0.02670 1.11283 A33 2.72675 -0.00055 0.00000 0.07835 0.07259 2.79935 A34 2.21604 -0.00011 0.00000 -0.01416 -0.01636 2.19968 A35 1.92446 -0.00022 0.00000 0.00674 0.01483 1.93930 A36 2.14217 0.00033 0.00000 0.00825 0.00201 2.14419 A37 2.07801 -0.00045 0.00000 -0.01133 -0.01304 2.06496 A38 1.87369 -0.00040 0.00000 0.02586 0.03100 1.90468 A39 1.74943 -0.00005 0.00000 0.03762 0.03634 1.78577 A40 1.79964 0.00025 0.00000 -0.01065 -0.01389 1.78574 A41 2.00590 0.00031 0.00000 -0.01994 -0.01924 1.98665 A42 1.95916 0.00032 0.00000 -0.02072 -0.02074 1.93841 A43 1.92423 -0.00024 0.00000 0.00396 0.00330 1.92752 A44 2.29930 -0.00021 0.00000 -0.00901 -0.00869 2.29061 A45 2.05948 0.00046 0.00000 0.00518 0.00549 2.06496 A46 1.88078 0.00039 0.00000 0.00236 0.00362 1.88439 A47 1.89457 -0.00017 0.00000 -0.00181 -0.00742 1.88716 A48 2.40109 0.00001 0.00000 0.00467 0.00743 2.40852 A49 1.98721 0.00016 0.00000 -0.00256 0.00021 1.98743 D1 0.00651 0.00024 0.00000 0.02849 0.02843 0.03494 D2 3.11683 0.00036 0.00000 0.02498 0.02427 3.14109 D3 -3.04373 0.00007 0.00000 0.02818 0.02876 -3.01497 D4 0.06659 0.00019 0.00000 0.02467 0.02460 0.09118 D5 0.40737 -0.00041 0.00000 -0.02684 -0.02659 0.38078 D6 2.58761 0.00019 0.00000 -0.07864 -0.07768 2.50993 D7 -1.73172 -0.00027 0.00000 -0.05645 -0.05518 -1.78689 D8 -2.82585 -0.00025 0.00000 -0.02597 -0.02637 -2.85222 D9 -0.64561 0.00036 0.00000 -0.07778 -0.07746 -0.72307 D10 1.31825 -0.00010 0.00000 -0.05559 -0.05496 1.26329 D11 -0.03593 0.00037 0.00000 -0.01130 -0.01160 -0.04753 D12 3.08990 0.00015 0.00000 -0.01178 -0.01208 3.07783 D13 0.83431 0.00013 0.00000 -0.05547 -0.05763 0.77668 D14 3.13775 0.00026 0.00000 -0.00775 -0.00739 3.13036 D15 -0.01960 0.00003 0.00000 -0.00823 -0.00787 -0.02747 D16 -2.27520 0.00001 0.00000 -0.05192 -0.05343 -2.32862 D17 -0.35315 -0.00001 0.00000 -0.00445 -0.00395 -0.35710 D18 1.77081 -0.00014 0.00000 -0.00310 -0.00286 1.76795 D19 -2.48692 -0.00010 0.00000 -0.00390 -0.00384 -2.49076 D20 2.80362 0.00021 0.00000 -0.00401 -0.00352 2.80009 D21 -1.35561 0.00008 0.00000 -0.00266 -0.00243 -1.35804 D22 0.66984 0.00012 0.00000 -0.00346 -0.00341 0.66643 D23 -1.11704 0.00020 0.00000 0.05469 0.05513 -1.06191 D24 1.00692 0.00007 0.00000 0.05604 0.05623 1.06314 D25 3.03237 0.00011 0.00000 0.05524 0.05524 3.08762 D26 -1.81564 -0.00011 0.00000 -0.09931 -0.10012 -1.91576 D27 1.69399 0.00034 0.00000 -0.14776 -0.14631 1.54768 D28 -0.20335 -0.00045 0.00000 -0.24845 -0.25164 -0.45499 D29 0.59446 -0.00008 0.00000 -0.06781 -0.06836 0.52610 D30 -2.17910 0.00038 0.00000 -0.11626 -0.11455 -2.29365 D31 2.20675 -0.00041 0.00000 -0.21695 -0.21988 1.98687 D32 2.60802 -0.00024 0.00000 -0.05066 -0.05037 2.55765 D33 -0.16554 0.00022 0.00000 -0.09911 -0.09655 -0.26209 D34 -2.06287 -0.00057 0.00000 -0.19980 -0.20189 -2.26476 D35 0.74459 -0.00003 0.00000 0.01218 0.01224 0.75684 D36 2.89910 -0.00006 0.00000 0.00914 0.00909 2.90819 D37 -1.34786 0.00003 0.00000 0.00887 0.00881 -1.33905 D38 -1.35669 -0.00002 0.00000 0.00893 0.00901 -1.34768 D39 0.79781 -0.00005 0.00000 0.00589 0.00585 0.80367 D40 2.83404 0.00005 0.00000 0.00563 0.00558 2.83962 D41 2.88439 -0.00004 0.00000 0.01034 0.01061 2.89500 D42 -1.24429 -0.00007 0.00000 0.00730 0.00745 -1.23684 D43 0.79194 0.00002 0.00000 0.00704 0.00718 0.79912 D44 -0.77533 0.00019 0.00000 0.00646 0.00695 -0.76838 D45 -2.97991 -0.00033 0.00000 0.05806 0.05809 -2.92182 D46 1.38382 0.00023 0.00000 0.03042 0.02956 1.41338 D47 -2.92512 0.00018 0.00000 0.01037 0.01096 -2.91416 D48 1.15349 -0.00033 0.00000 0.06197 0.06210 1.21558 D49 -0.76597 0.00022 0.00000 0.03432 0.03357 -0.73240 D50 1.33123 0.00022 0.00000 0.00862 0.00923 1.34046 D51 -0.87335 -0.00030 0.00000 0.06022 0.06037 -0.81298 D52 -2.79280 0.00026 0.00000 0.03257 0.03184 -2.76097 D53 0.03542 0.00021 0.00000 -0.12225 -0.12212 -0.08670 D54 -1.99717 0.00048 0.00000 -0.12136 -0.11962 -2.11680 D55 2.23770 0.00029 0.00000 -0.12456 -0.12586 2.11184 D56 -2.14841 -0.00017 0.00000 -0.13403 -0.13250 -2.28091 D57 2.10218 0.00010 0.00000 -0.13314 -0.13000 1.97218 D58 0.05387 -0.00009 0.00000 -0.13634 -0.13624 -0.08237 D59 2.11851 0.00001 0.00000 -0.13017 -0.12985 1.98865 D60 0.08591 0.00027 0.00000 -0.12927 -0.12736 -0.04144 D61 -1.96240 0.00008 0.00000 -0.13248 -0.13359 -2.09599 D62 0.67088 -0.00003 0.00000 0.04992 0.04518 0.71606 D63 2.74212 -0.00060 0.00000 0.06842 0.06677 2.80889 D64 -1.40337 0.00015 0.00000 0.02384 0.02179 -1.38158 D65 1.08071 0.00046 0.00000 -0.00275 -0.00618 1.07453 D66 -3.13124 -0.00012 0.00000 0.01576 0.01541 -3.11582 D67 -0.99354 0.00064 0.00000 -0.02883 -0.02957 -1.02311 D68 -2.02704 0.00053 0.00000 -0.03051 -0.03282 -2.05986 D69 0.04420 -0.00004 0.00000 -0.01201 -0.01123 0.03297 D70 2.18190 0.00071 0.00000 -0.05660 -0.05621 2.12568 D71 -1.49169 0.00038 0.00000 0.13876 0.13975 -1.35193 D72 1.67993 0.00020 0.00000 0.12438 0.12551 1.80543 D73 -0.03870 -0.00011 0.00000 0.00461 0.00376 -0.03493 D74 3.13292 -0.00029 0.00000 -0.00976 -0.01048 3.12243 D75 3.13504 -0.00003 0.00000 -0.02124 -0.02145 3.11359 D76 0.02347 -0.00021 0.00000 -0.03562 -0.03570 -0.01223 D77 2.17230 -0.00038 0.00000 0.01035 0.00871 2.18101 D78 -0.94789 -0.00054 0.00000 0.00271 0.00166 -0.94624 D79 -0.03616 0.00021 0.00000 0.01610 0.01584 -0.02032 D80 3.12683 0.00005 0.00000 0.00846 0.00878 3.13562 D81 -2.20485 -0.00051 0.00000 0.05894 0.05846 -2.14639 D82 0.95814 -0.00067 0.00000 0.05129 0.05141 1.00955 D83 0.01398 -0.00029 0.00000 -0.01339 -0.01367 0.00031 D84 3.13749 -0.00016 0.00000 -0.00713 -0.00784 3.12965 D85 0.01400 0.00026 0.00000 0.00585 0.00639 0.02039 D86 3.13345 0.00038 0.00000 0.01659 0.01699 -3.13275 Item Value Threshold Converged? Maximum Force 0.003121 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.376667 0.001800 NO RMS Displacement 0.082949 0.001200 NO Predicted change in Energy=-2.777877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537159 -0.147332 -1.086227 2 6 0 2.516022 -1.109708 -0.751144 3 6 0 2.962934 -1.247661 0.529901 4 6 0 2.487566 -0.358360 1.611368 5 6 0 1.903324 0.944065 1.088525 6 6 0 0.993633 0.758599 -0.118233 7 1 0 3.682012 -2.036485 0.804623 8 1 0 2.887619 -1.773839 -1.549700 9 1 0 1.114601 -0.147809 -2.106152 10 1 0 1.710509 -0.918791 2.205663 11 1 0 3.332590 -0.131002 2.316991 12 1 0 1.346024 1.460789 1.913514 13 1 0 2.742661 1.626352 0.783162 14 1 0 0.795277 1.772718 -0.578196 15 6 0 -1.080748 -0.838495 -0.275109 16 6 0 -0.480385 0.293261 0.366315 17 6 0 -1.487011 1.413751 0.063449 18 8 0 -2.530215 0.930946 -0.702486 19 1 0 -0.691495 -1.849446 -0.279082 20 1 0 -0.339611 0.165659 1.472337 21 6 0 -2.293531 -0.469811 -0.943501 22 8 0 -3.155645 -1.007629 -1.626505 23 8 0 -1.492027 2.598702 0.370377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413018 0.000000 3 C 2.419799 1.363759 0.000000 4 C 2.867896 2.479274 1.478649 0.000000 5 C 2.460645 2.824494 2.497699 1.520203 0.000000 6 C 1.432880 2.491749 2.885013 2.543807 1.522563 7 H 3.427041 2.153802 1.102175 2.212158 3.482530 8 H 2.164271 1.103107 2.146456 3.486542 3.913575 9 H 1.103993 2.173770 3.402174 3.968541 3.467020 10 H 3.385519 3.070506 2.117759 1.127425 2.180690 11 H 3.847822 3.322364 2.139454 1.124126 2.169724 12 H 3.408964 3.882880 3.444487 2.168805 1.121692 13 H 2.844961 3.145073 2.893547 2.165659 1.123943 14 H 2.120160 3.361436 3.879344 3.492782 2.166193 15 C 2.826492 3.638257 4.143286 4.064750 3.733859 16 C 2.524775 3.492204 3.775930 3.283825 2.574335 17 C 3.592262 4.801633 5.206026 4.618841 3.572919 18 O 4.225337 5.443449 6.036538 5.674007 4.781648 19 H 2.918146 3.325390 3.790969 3.987928 4.050572 20 H 3.188492 3.837325 3.713820 2.878690 2.404991 21 C 3.846888 4.855745 5.514199 5.422054 4.872552 22 O 4.801503 5.739729 6.491896 6.538441 6.064129 23 O 4.340319 5.574457 5.887838 5.110914 3.844732 6 7 8 9 10 6 C 0.000000 7 H 3.986420 0.000000 8 H 3.471241 2.498576 0.000000 9 H 2.188156 4.316400 2.469251 0.000000 10 H 2.954326 2.664391 4.027337 4.420551 0.000000 11 H 3.491765 2.457686 4.224715 4.948126 1.806696 12 H 2.178358 4.349415 4.983290 4.335765 2.424996 13 H 2.150490 3.781430 4.126082 3.761165 3.092992 14 H 1.131083 4.975486 4.230813 2.474882 3.978912 15 C 2.622666 5.028408 4.271695 2.940973 3.735210 16 C 1.619894 4.790134 4.391750 2.975167 3.106813 17 C 2.572125 6.258776 5.648041 3.730151 4.500441 18 O 3.576110 7.047609 6.114454 4.051996 5.464668 19 H 3.109249 4.509653 3.798716 3.081515 3.579064 20 H 2.158479 4.633437 4.827978 3.875381 2.432445 21 C 3.604928 6.420088 5.377013 3.615357 5.113820 22 O 4.755098 7.329563 6.092127 4.382278 6.194583 23 O 3.131011 6.960188 6.479746 4.524492 5.098752 11 12 13 14 15 11 H 0.000000 12 H 2.577409 0.000000 13 H 2.406021 1.804356 0.000000 14 H 4.294673 2.570844 2.380551 0.000000 15 C 5.166922 3.995748 4.670531 3.229514 0.000000 16 C 4.303942 2.663215 3.512680 2.169840 1.432736 17 C 5.540150 3.383938 4.295732 2.397791 2.313500 18 O 6.679630 4.706317 5.522134 3.432626 2.326913 19 H 5.087819 4.462803 5.000296 3.926835 1.083308 20 H 3.779749 2.171028 3.479797 2.841706 2.147366 21 C 6.511439 5.013593 5.721756 3.834464 1.433010 22 O 7.643091 6.236172 6.894517 4.943588 2.481950 23 O 5.875161 3.425004 4.364452 2.610326 3.521381 16 17 18 19 20 16 C 0.000000 17 C 1.536399 0.000000 18 O 2.398078 1.381316 0.000000 19 H 2.247732 3.376186 3.360170 0.000000 20 H 1.122223 2.204365 3.180294 2.692942 0.000000 21 C 2.363344 2.283031 1.440912 2.216160 3.171420 22 O 3.580595 3.391661 2.236748 2.931935 4.348503 23 O 2.517637 1.224066 2.238366 4.566034 2.908965 21 22 23 21 C 0.000000 22 O 1.224329 0.000000 23 O 3.432850 4.445310 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250879 0.724089 -1.148097 2 6 0 -2.424113 1.377257 -0.708197 3 6 0 -3.191488 0.855892 0.291379 4 6 0 -2.862889 -0.443025 0.916871 5 6 0 -1.965156 -1.306019 0.044901 6 6 0 -0.826307 -0.531966 -0.604764 7 1 0 -4.073636 1.392734 0.676612 8 1 0 -2.687616 2.342500 -1.172651 9 1 0 -0.593941 1.236253 -1.872612 10 1 0 -2.358604 -0.235737 1.903692 11 1 0 -3.808714 -1.004611 1.148598 12 1 0 -1.554588 -2.152876 0.655196 13 1 0 -2.581087 -1.763151 -0.776626 14 1 0 -0.359217 -1.182413 -1.403572 15 6 0 0.936779 0.970928 0.624551 16 6 0 0.386270 -0.340541 0.452151 17 6 0 1.603486 -1.146553 -0.026650 18 8 0 2.712443 -0.329579 -0.130582 19 1 0 0.403130 1.844513 0.978985 20 1 0 -0.043542 -0.778882 1.391568 21 6 0 2.320628 1.002703 0.253781 22 8 0 3.227150 1.823237 0.191140 23 8 0 1.722885 -2.328023 -0.323651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5148763 0.5491435 0.4488629 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.7259791139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 -0.019712 -0.001659 0.001466 Ang= -2.27 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) = -0.255084013294E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065451 -0.001448772 0.000753099 2 6 0.001090357 -0.000794247 0.002017365 3 6 -0.001703023 0.002747923 -0.002921017 4 6 -0.000531860 0.000888139 -0.000831297 5 6 0.000803511 -0.000934667 0.001875367 6 6 0.004825438 0.001968249 -0.002105744 7 1 -0.000309644 0.000144983 -0.000123733 8 1 -0.000030550 -0.000084075 0.000032585 9 1 -0.000045601 0.000013288 0.000010561 10 1 0.000000515 -0.000022892 0.000019729 11 1 -0.000148811 0.000266879 -0.000065799 12 1 -0.000086938 -0.000033668 -0.000065975 13 1 0.000176692 -0.000129003 0.000292617 14 1 -0.000728761 -0.000251208 -0.000448493 15 6 0.001071292 -0.008690264 -0.002306335 16 6 -0.005634168 0.000892181 0.002735575 17 6 -0.000205266 0.000642362 -0.001513387 18 8 0.000854387 0.001423170 0.000494566 19 1 0.000207095 -0.000510102 0.000348735 20 1 0.000715659 -0.000063791 0.000371418 21 6 -0.000283646 0.004295595 0.001260845 22 8 0.000410348 0.000658121 0.000265939 23 8 -0.000512475 -0.000978203 -0.000096623 ------------------------------------------------------------------- Cartesian Forces: Max 0.008690264 RMS 0.001777385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003875770 RMS 0.000614820 Search for a saddle point. Step number 73 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 66 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00676 -0.00018 0.00421 0.00708 0.01033 Eigenvalues --- 0.01117 0.01464 0.01673 0.01859 0.01998 Eigenvalues --- 0.02348 0.02591 0.03046 0.03160 0.03235 Eigenvalues --- 0.03518 0.03793 0.03943 0.04090 0.04239 Eigenvalues --- 0.04559 0.04925 0.05572 0.05859 0.06081 Eigenvalues --- 0.06449 0.06650 0.06759 0.07217 0.08206 Eigenvalues --- 0.09601 0.09820 0.10037 0.10910 0.11848 Eigenvalues --- 0.12539 0.14282 0.14544 0.19630 0.22504 Eigenvalues --- 0.25475 0.27004 0.29401 0.30817 0.34109 Eigenvalues --- 0.34770 0.37753 0.38519 0.39557 0.39609 Eigenvalues --- 0.39674 0.40010 0.40256 0.40631 0.40920 Eigenvalues --- 0.43223 0.44060 0.45653 0.51382 0.56803 Eigenvalues --- 0.60959 0.93179 0.94250 Eigenvectors required to have negative eigenvalues: R8 R16 D18 D82 D81 1 0.21853 0.21774 -0.20702 -0.20508 -0.20105 D19 D70 D40 D43 D39 1 -0.19180 0.18754 0.18678 0.17511 0.17414 RFO step: Lambda0=5.636671133D-04 Lambda=-1.04535207D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.843 Iteration 1 RMS(Cart)= 0.07417387 RMS(Int)= 0.00689856 Iteration 2 RMS(Cart)= 0.00637454 RMS(Int)= 0.00143721 Iteration 3 RMS(Cart)= 0.00009266 RMS(Int)= 0.00143645 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00143645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67022 -0.00085 0.00000 0.00673 0.00782 2.67804 R2 2.70775 0.00025 0.00000 -0.01987 -0.01964 2.68811 R3 2.08625 0.00001 0.00000 -0.00106 -0.00106 2.08519 R4 2.57713 -0.00311 0.00000 -0.00947 -0.00856 2.56857 R5 2.08457 0.00002 0.00000 -0.00060 -0.00060 2.08397 R6 2.79424 0.00048 0.00000 -0.00069 0.00059 2.79483 R7 2.08281 -0.00034 0.00000 0.00049 0.00049 2.08330 R8 7.82968 -0.00049 0.00000 -0.22349 -0.22627 7.60341 R9 2.87277 -0.00128 0.00000 -0.00666 -0.00421 2.86856 R10 2.13052 0.00002 0.00000 -0.00033 -0.00033 2.13019 R11 2.12429 -0.00010 0.00000 0.00097 0.00097 2.12526 R12 2.87723 0.00066 0.00000 -0.00858 -0.00736 2.86987 R13 2.11969 -0.00002 0.00000 0.00072 0.00072 2.12041 R14 2.12395 -0.00003 0.00000 0.00114 0.00114 2.12508 R15 2.13744 0.00008 0.00000 -0.00673 -0.00673 2.13070 R16 3.06116 0.00388 0.00000 0.10150 0.10254 3.16370 R17 2.70748 0.00119 0.00000 -0.00930 -0.01326 2.69421 R18 2.04715 0.00055 0.00000 0.00029 0.00029 2.04744 R19 2.70800 0.00091 0.00000 0.01639 0.01406 2.72206 R20 2.90337 0.00022 0.00000 -0.00739 -0.00684 2.89654 R21 2.12069 0.00046 0.00000 -0.00614 -0.00614 2.11455 R22 2.61031 -0.00144 0.00000 0.00001 0.00337 2.61368 R23 2.31315 -0.00097 0.00000 -0.00135 -0.00135 2.31180 R24 2.72293 0.00070 0.00000 -0.01023 -0.00859 2.71434 R25 2.31365 -0.00073 0.00000 -0.00131 -0.00131 2.31234 A1 2.13315 0.00035 0.00000 -0.00987 -0.00921 2.12395 A2 2.07595 -0.00013 0.00000 -0.00166 -0.00206 2.07389 A3 2.07054 -0.00020 0.00000 0.01085 0.01052 2.08106 A4 2.11609 -0.00028 0.00000 -0.00636 -0.00497 2.11112 A5 2.06206 0.00019 0.00000 0.00136 0.00064 2.06270 A6 2.10449 0.00009 0.00000 0.00483 0.00413 2.10861 A7 2.11863 0.00072 0.00000 0.01596 0.01314 2.13177 A8 2.11804 -0.00068 0.00000 -0.00876 -0.00703 2.11101 A9 1.03290 0.00046 0.00000 0.03662 0.03711 1.07001 A10 2.04641 -0.00004 0.00000 -0.00715 -0.00607 2.04034 A11 1.33764 0.00034 0.00000 0.02493 0.02350 1.36114 A12 2.42773 -0.00050 0.00000 -0.06903 -0.06874 2.35899 A13 1.96847 0.00011 0.00000 0.00354 0.00420 1.97267 A14 1.88404 -0.00021 0.00000 0.00281 0.00284 1.88688 A15 1.91673 0.00030 0.00000 -0.00545 -0.00589 1.91084 A16 1.92015 0.00037 0.00000 0.00135 0.00075 1.92090 A17 1.90870 -0.00060 0.00000 -0.00187 -0.00168 1.90701 A18 1.86269 0.00004 0.00000 -0.00055 -0.00045 1.86224 A19 1.97997 -0.00067 0.00000 0.00128 0.00128 1.98125 A20 1.90992 0.00045 0.00000 -0.00075 -0.00065 1.90927 A21 1.90342 -0.00023 0.00000 0.00221 0.00211 1.90553 A22 1.92005 0.00019 0.00000 0.00225 0.00203 1.92208 A23 1.88051 0.00038 0.00000 -0.00052 -0.00029 1.88022 A24 1.86628 -0.00010 0.00000 -0.00485 -0.00485 1.86143 A25 1.96689 -0.00012 0.00000 0.01899 0.01758 1.98446 A26 1.93763 0.00001 0.00000 0.02447 0.02389 1.96152 A27 1.94509 -0.00011 0.00000 -0.01753 -0.01736 1.92773 A28 1.89428 0.00062 0.00000 0.01786 0.01773 1.91201 A29 1.91939 -0.00005 0.00000 -0.01746 -0.01752 1.90187 A30 1.79222 -0.00034 0.00000 -0.02991 -0.02927 1.76296 A31 1.13963 0.00064 0.00000 0.05399 0.05568 1.19531 A32 1.11283 0.00014 0.00000 -0.01291 -0.01279 1.10004 A33 2.79935 -0.00141 0.00000 -0.06891 -0.07256 2.72679 A34 2.19968 0.00054 0.00000 0.01361 0.01091 2.21059 A35 1.93930 -0.00122 0.00000 -0.02166 -0.01465 1.92465 A36 2.14419 0.00068 0.00000 0.00812 0.00375 2.14793 A37 2.06496 -0.00087 0.00000 0.01286 0.01129 2.07625 A38 1.90468 -0.00009 0.00000 -0.04440 -0.03982 1.86487 A39 1.78577 0.00014 0.00000 -0.03358 -0.03448 1.75129 A40 1.78574 0.00050 0.00000 0.01709 0.01425 1.79999 A41 1.98665 0.00010 0.00000 0.01789 0.01831 2.00497 A42 1.93841 0.00025 0.00000 0.03083 0.03031 1.96872 A43 1.92752 0.00018 0.00000 -0.00414 -0.00460 1.92292 A44 2.29061 0.00034 0.00000 0.00796 0.00819 2.29880 A45 2.06496 -0.00053 0.00000 -0.00390 -0.00369 2.06127 A46 1.88439 0.00020 0.00000 -0.00403 -0.00303 1.88136 A47 1.88716 0.00033 0.00000 0.01247 0.00771 1.89486 A48 2.40852 0.00024 0.00000 -0.01159 -0.00925 2.39927 A49 1.98743 -0.00057 0.00000 -0.00102 0.00134 1.98876 D1 0.03494 0.00029 0.00000 -0.02701 -0.02686 0.00808 D2 3.14109 0.00024 0.00000 -0.03244 -0.03280 3.10829 D3 -3.01497 0.00010 0.00000 -0.01891 -0.01835 -3.03332 D4 0.09118 0.00006 0.00000 -0.02434 -0.02429 0.06690 D5 0.38078 -0.00046 0.00000 0.02910 0.02914 0.40992 D6 2.50993 0.00026 0.00000 0.08379 0.08470 2.59463 D7 -1.78689 -0.00022 0.00000 0.05134 0.05250 -1.73439 D8 -2.85222 -0.00028 0.00000 0.02040 0.01995 -2.83227 D9 -0.72307 0.00045 0.00000 0.07509 0.07551 -0.64756 D10 1.26329 -0.00004 0.00000 0.04264 0.04331 1.30660 D11 -0.04753 0.00003 0.00000 -0.01467 -0.01499 -0.06252 D12 3.07783 -0.00001 0.00000 -0.01103 -0.01118 3.06664 D13 0.77668 0.00029 0.00000 0.05908 0.05764 0.83432 D14 3.13036 0.00008 0.00000 -0.00903 -0.00882 3.12154 D15 -0.02747 0.00004 0.00000 -0.00539 -0.00501 -0.03248 D16 -2.32862 0.00033 0.00000 0.06472 0.06381 -2.26481 D17 -0.35710 -0.00043 0.00000 0.05080 0.05141 -0.30570 D18 1.76795 -0.00005 0.00000 0.05672 0.05705 1.82501 D19 -2.49076 0.00004 0.00000 0.05471 0.05494 -2.43582 D20 2.80009 -0.00039 0.00000 0.04734 0.04776 2.84785 D21 -1.35804 -0.00001 0.00000 0.05325 0.05341 -1.30463 D22 0.66643 0.00009 0.00000 0.05125 0.05130 0.71773 D23 -1.06191 -0.00080 0.00000 -0.02078 -0.02024 -1.08215 D24 1.06314 -0.00042 0.00000 -0.01486 -0.01459 1.04855 D25 3.08762 -0.00032 0.00000 -0.01687 -0.01670 3.07092 D26 -1.91576 -0.00048 0.00000 0.08630 0.08552 -1.83024 D27 1.54768 0.00012 0.00000 0.16436 0.16466 1.71233 D28 -0.45499 -0.00130 0.00000 0.22811 0.22459 -0.23040 D29 0.52610 -0.00024 0.00000 0.04204 0.04237 0.56847 D30 -2.29365 0.00035 0.00000 0.12010 0.12151 -2.17214 D31 1.98687 -0.00107 0.00000 0.18385 0.18144 2.16831 D32 2.55765 -0.00006 0.00000 0.03882 0.03954 2.59720 D33 -0.26209 0.00054 0.00000 0.11688 0.11868 -0.14341 D34 -2.26476 -0.00088 0.00000 0.18064 0.17861 -2.08615 D35 0.75684 -0.00017 0.00000 -0.05426 -0.05391 0.70293 D36 2.90819 -0.00007 0.00000 -0.05099 -0.05085 2.85733 D37 -1.33905 -0.00006 0.00000 -0.05598 -0.05585 -1.39490 D38 -1.34768 -0.00023 0.00000 -0.06117 -0.06090 -1.40859 D39 0.80367 -0.00013 0.00000 -0.05790 -0.05785 0.74581 D40 2.83962 -0.00012 0.00000 -0.06289 -0.06285 2.77677 D41 2.89500 -0.00014 0.00000 -0.06018 -0.05981 2.83519 D42 -1.23684 -0.00004 0.00000 -0.05691 -0.05676 -1.29359 D43 0.79912 -0.00003 0.00000 -0.06190 -0.06175 0.73736 D44 -0.76838 0.00058 0.00000 0.00857 0.00910 -0.75928 D45 -2.92182 0.00020 0.00000 -0.04845 -0.04835 -2.97018 D46 1.41338 0.00031 0.00000 -0.01377 -0.01421 1.39916 D47 -2.91416 0.00033 0.00000 0.00694 0.00750 -2.90666 D48 1.21558 -0.00004 0.00000 -0.05008 -0.04996 1.16563 D49 -0.73240 0.00006 0.00000 -0.01540 -0.01582 -0.74822 D50 1.34046 0.00013 0.00000 0.01180 0.01236 1.35283 D51 -0.81298 -0.00024 0.00000 -0.04521 -0.04509 -0.85807 D52 -2.76097 -0.00014 0.00000 -0.01054 -0.01095 -2.77192 D53 -0.08670 0.00021 0.00000 0.11017 0.11015 0.02345 D54 -2.11680 0.00020 0.00000 0.11367 0.11506 -2.00174 D55 2.11184 -0.00012 0.00000 0.11451 0.11310 2.22494 D56 -2.28091 0.00047 0.00000 0.11131 0.11259 -2.16832 D57 1.97218 0.00047 0.00000 0.11481 0.11750 2.08968 D58 -0.08237 0.00015 0.00000 0.11565 0.11554 0.03317 D59 1.98865 -0.00004 0.00000 0.11345 0.11384 2.10250 D60 -0.04144 -0.00004 0.00000 0.11695 0.11876 0.07731 D61 -2.09599 -0.00036 0.00000 0.11779 0.11680 -1.97920 D62 0.71606 -0.00097 0.00000 -0.03325 -0.03698 0.67908 D63 2.80889 -0.00121 0.00000 -0.06952 -0.07054 2.73835 D64 -1.38158 -0.00054 0.00000 -0.01248 -0.01394 -1.39553 D65 1.07453 -0.00013 0.00000 0.05578 0.05306 1.12759 D66 -3.11582 -0.00037 0.00000 0.01951 0.01950 -3.09632 D67 -1.02311 0.00030 0.00000 0.07655 0.07610 -0.94701 D68 -2.05986 0.00033 0.00000 0.04361 0.04122 -2.01864 D69 0.03297 0.00009 0.00000 0.00734 0.00766 0.04063 D70 2.12568 0.00076 0.00000 0.06438 0.06426 2.18995 D71 -1.35193 0.00083 0.00000 -0.13013 -0.12894 -1.48087 D72 1.80543 0.00058 0.00000 -0.11692 -0.11580 1.68963 D73 -0.03493 -0.00020 0.00000 -0.00622 -0.00672 -0.04165 D74 3.12243 -0.00046 0.00000 0.00699 0.00642 3.12885 D75 3.11359 0.00025 0.00000 -0.01797 -0.01809 3.09550 D76 -0.01223 -0.00001 0.00000 -0.00476 -0.00495 -0.01718 D77 2.18101 -0.00075 0.00000 -0.00457 -0.00578 2.17524 D78 -0.94624 -0.00064 0.00000 0.00255 0.00173 -0.94451 D79 -0.02032 0.00003 0.00000 -0.00658 -0.00650 -0.02682 D80 3.13562 0.00014 0.00000 0.00054 0.00100 3.13662 D81 -2.14639 -0.00051 0.00000 -0.05305 -0.05365 -2.20003 D82 1.00955 -0.00040 0.00000 -0.04594 -0.04614 0.96341 D83 0.00031 -0.00017 0.00000 0.00273 0.00235 0.00265 D84 3.12965 -0.00026 0.00000 -0.00324 -0.00389 3.12576 D85 0.02039 0.00025 0.00000 0.00212 0.00257 0.02295 D86 -3.13275 0.00044 0.00000 -0.00768 -0.00727 -3.14002 Item Value Threshold Converged? Maximum Force 0.003876 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.373933 0.001800 NO RMS Displacement 0.077585 0.001200 NO Predicted change in Energy=-3.975452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534387 -0.056262 -1.096670 2 6 0 2.462237 -1.081938 -0.787773 3 6 0 2.892189 -1.275119 0.487110 4 6 0 2.483102 -0.388913 1.598242 5 6 0 1.921724 0.938902 1.122832 6 6 0 1.023574 0.815714 -0.095571 7 1 0 3.558978 -2.116037 0.739329 8 1 0 2.796068 -1.745161 -1.603146 9 1 0 1.130094 0.004407 -2.121577 10 1 0 1.714598 -0.934382 2.216751 11 1 0 3.364242 -0.199686 2.271000 12 1 0 1.365796 1.431032 1.964142 13 1 0 2.771715 1.624275 0.853790 14 1 0 0.791358 1.842846 -0.498529 15 6 0 -1.054464 -0.864082 -0.179173 16 6 0 -0.495948 0.314410 0.396920 17 6 0 -1.482923 1.409097 -0.023744 18 8 0 -2.488653 0.869931 -0.805259 19 1 0 -0.675222 -1.874262 -0.081205 20 1 0 -0.343676 0.270218 1.504604 21 6 0 -2.237021 -0.538315 -0.934378 22 8 0 -3.065968 -1.130912 -1.611843 23 8 0 -1.504921 2.612710 0.194036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417157 0.000000 3 C 2.416112 1.359230 0.000000 4 C 2.876328 2.484711 1.478962 0.000000 5 C 2.463041 2.833084 2.499567 1.517976 0.000000 6 C 1.422487 2.479915 2.864057 2.539753 1.518669 7 H 3.422358 2.145750 1.102436 2.208664 3.487166 8 H 2.168118 1.102788 2.144610 3.490880 3.924237 9 H 1.103435 2.175726 3.398148 3.977735 3.467874 10 H 3.432540 3.099662 2.120018 1.127248 2.179164 11 H 3.835380 3.308788 2.135803 1.124642 2.166918 12 H 3.407203 3.884616 3.440168 2.166669 1.122074 13 H 2.856480 3.180267 2.924971 2.165740 1.124546 14 H 2.125200 3.380807 3.886731 3.498455 2.173397 15 C 2.862957 3.575618 4.023550 3.987401 3.715329 16 C 2.547640 3.479101 3.743555 3.288248 2.600399 17 C 3.521733 4.727925 5.158254 4.646829 3.623167 18 O 4.138551 5.321786 5.935058 5.663907 4.813909 19 H 3.036225 3.312199 3.661744 3.873217 4.013443 20 H 3.224955 3.867359 3.727490 2.904116 2.392681 21 C 3.805553 4.732868 5.373295 5.358735 4.869234 22 O 4.752214 5.589502 6.318704 6.453478 6.053070 23 O 4.245789 5.509329 5.876706 5.185157 3.925072 6 7 8 9 10 6 C 0.000000 7 H 3.964908 0.000000 8 H 3.460144 2.491339 0.000000 9 H 2.185009 4.310516 2.470876 0.000000 10 H 2.981138 2.642124 4.051981 4.477059 0.000000 11 H 3.480003 2.460963 4.209552 4.932322 1.806667 12 H 2.176729 4.346483 4.985923 4.334041 2.404300 13 H 2.147336 3.823980 4.170159 3.764532 3.085755 14 H 1.127519 4.986458 4.255918 2.475658 3.992257 15 C 2.673378 4.867739 4.198880 3.049508 3.662391 16 C 1.674157 4.739909 4.368005 3.013792 3.123745 17 C 2.576779 6.199162 5.545594 3.633443 4.553664 18 O 3.583621 6.919219 5.950093 3.946790 5.482282 19 H 3.181523 4.319742 3.792469 3.309332 3.446044 20 H 2.174281 4.637948 4.855703 3.923244 2.488917 21 C 3.628839 6.235712 5.218784 3.611295 5.069692 22 O 4.776274 7.098478 5.894136 4.376724 6.127852 23 O 3.115502 6.949925 6.381176 4.371339 5.199860 11 12 13 14 15 11 H 0.000000 12 H 2.597536 0.000000 13 H 2.384619 1.801897 0.000000 14 H 4.296738 2.562093 2.407977 0.000000 15 C 5.096051 3.964721 4.679592 3.291886 0.000000 16 C 4.321751 2.677521 3.549943 2.189772 1.425717 17 C 5.599021 3.473812 4.349518 2.363453 2.318422 18 O 6.698047 4.779246 5.567131 3.434985 2.335740 19 H 4.965314 4.390235 4.999535 4.017700 1.083460 20 H 3.815341 2.116827 3.458712 2.788190 2.151038 21 C 6.462450 5.025936 5.741234 3.876979 1.440450 22 O 7.569098 6.244338 6.910061 4.996166 2.483926 23 O 5.994339 3.573605 4.438681 2.518975 3.525660 16 17 18 19 20 16 C 0.000000 17 C 1.532781 0.000000 18 O 2.392637 1.383098 0.000000 19 H 2.247450 3.381735 3.367994 0.000000 20 H 1.118974 2.220535 3.208746 2.687659 0.000000 21 C 2.351771 2.278229 1.436365 2.225281 3.191726 22 O 3.567785 3.388176 2.233214 2.934466 4.368785 23 O 2.518208 1.223354 2.236872 4.571332 2.924610 21 22 23 21 C 0.000000 22 O 1.223636 0.000000 23 O 3.426112 4.439907 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208998 0.588204 -1.224167 2 6 0 -2.330508 1.347171 -0.806415 3 6 0 -3.102746 0.938502 0.234807 4 6 0 -2.867839 -0.344073 0.932768 5 6 0 -2.006066 -1.305387 0.134348 6 6 0 -0.850563 -0.630213 -0.583499 7 1 0 -3.932440 1.563082 0.604769 8 1 0 -2.536915 2.299212 -1.323285 9 1 0 -0.546714 1.002434 -2.003501 10 1 0 -2.380059 -0.119441 1.923878 11 1 0 -3.854554 -0.832788 1.161615 12 1 0 -1.620833 -2.111849 0.812777 13 1 0 -2.641449 -1.813582 -0.641945 14 1 0 -0.367320 -1.362034 -1.292169 15 6 0 0.895779 0.948994 0.682734 16 6 0 0.392713 -0.373515 0.507910 17 6 0 1.610295 -1.142742 -0.016684 18 8 0 2.690794 -0.290131 -0.152833 19 1 0 0.354633 1.799758 1.079278 20 1 0 -0.048458 -0.834644 1.427057 21 6 0 2.269875 1.020731 0.256575 22 8 0 3.146546 1.870819 0.178575 23 8 0 1.757968 -2.315209 -0.333084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4840448 0.5592003 0.4580409 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.1883184823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 0.016984 0.002623 0.000444 Ang= 1.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.257067490669E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000702548 -0.000330389 0.000713961 2 6 -0.001036491 -0.000304817 0.000038154 3 6 0.000706320 0.000854686 -0.000470849 4 6 -0.000041410 -0.000252871 -0.000605994 5 6 -0.000041976 0.000027201 0.001239892 6 6 0.002509560 0.000547592 -0.002241941 7 1 0.000059570 0.000267409 0.000277312 8 1 0.000040580 0.000084225 -0.000017988 9 1 -0.000019625 0.000070204 0.000038340 10 1 -0.000031085 -0.000069540 -0.000253287 11 1 -0.000262115 0.000122477 0.000077974 12 1 0.000004963 0.000064230 -0.000087838 13 1 0.000075288 -0.000312203 -0.000080522 14 1 -0.000046636 0.000049719 -0.000104697 15 6 -0.000490429 -0.002917545 -0.000107425 16 6 -0.002933294 0.000259252 0.001928003 17 6 -0.000868209 -0.000435634 -0.001251721 18 8 0.001059194 0.001360045 0.000495324 19 1 -0.000145879 -0.000254613 0.000218307 20 1 0.000890222 0.000521515 -0.000055920 21 6 0.000135845 0.000705372 0.000005949 22 8 0.000222224 0.000310793 -0.000185706 23 8 -0.000489165 -0.000367110 0.000430674 ------------------------------------------------------------------- Cartesian Forces: Max 0.002933294 RMS 0.000826474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002400039 RMS 0.000331320 Search for a saddle point. Step number 74 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 51 65 67 72 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00850 0.00018 0.00169 0.00649 0.01054 Eigenvalues --- 0.01110 0.01351 0.01648 0.01856 0.01997 Eigenvalues --- 0.02354 0.02613 0.03048 0.03172 0.03279 Eigenvalues --- 0.03559 0.03788 0.03952 0.04137 0.04235 Eigenvalues --- 0.04565 0.04943 0.05607 0.05832 0.06080 Eigenvalues --- 0.06447 0.06681 0.06763 0.07234 0.08273 Eigenvalues --- 0.09603 0.09821 0.10071 0.11008 0.11973 Eigenvalues --- 0.12724 0.14280 0.14697 0.19671 0.22195 Eigenvalues --- 0.25531 0.26910 0.29438 0.30860 0.34216 Eigenvalues --- 0.34905 0.37758 0.38527 0.39578 0.39612 Eigenvalues --- 0.39674 0.40033 0.40262 0.40627 0.41018 Eigenvalues --- 0.43258 0.44090 0.45757 0.51457 0.57192 Eigenvalues --- 0.61383 0.93179 0.94258 Eigenvectors required to have negative eigenvalues: R16 D81 D70 D82 R8 1 -0.39066 0.26174 -0.24875 0.24398 -0.22161 D28 D68 D34 D31 D9 1 0.18038 -0.15407 0.14827 0.14392 -0.14158 RFO step: Lambda0=4.185519466D-04 Lambda=-7.44948177D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.998 Iteration 1 RMS(Cart)= 0.08625476 RMS(Int)= 0.01221776 Iteration 2 RMS(Cart)= 0.01252008 RMS(Int)= 0.00219655 Iteration 3 RMS(Cart)= 0.00030315 RMS(Int)= 0.00219102 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00219102 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00219102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67804 -0.00076 0.00000 0.00644 0.00760 2.68563 R2 2.68811 -0.00037 0.00000 -0.01696 -0.01714 2.67097 R3 2.08519 -0.00002 0.00000 -0.00098 -0.00098 2.08421 R4 2.56857 -0.00029 0.00000 0.00166 0.00306 2.57163 R5 2.08397 -0.00003 0.00000 -0.00087 -0.00087 2.08310 R6 2.79483 -0.00018 0.00000 0.00034 0.00185 2.79669 R7 2.08330 -0.00010 0.00000 -0.00085 -0.00085 2.08245 R8 7.60341 0.00041 0.00000 -0.23235 -0.23632 7.36708 R9 2.86856 -0.00018 0.00000 0.00105 0.00498 2.87354 R10 2.13019 -0.00008 0.00000 0.00009 0.00009 2.13028 R11 2.12526 -0.00014 0.00000 -0.00162 -0.00162 2.12364 R12 2.86987 0.00026 0.00000 -0.00784 -0.00569 2.86417 R13 2.12041 -0.00004 0.00000 -0.00127 -0.00127 2.11914 R14 2.12508 -0.00011 0.00000 0.00023 0.00023 2.12532 R15 2.13070 0.00009 0.00000 -0.00603 -0.00603 2.12467 R16 3.16370 0.00240 0.00000 0.08238 0.08369 3.24739 R17 2.69421 0.00082 0.00000 -0.01301 -0.01893 2.67529 R18 2.04744 0.00021 0.00000 0.00035 0.00035 2.04779 R19 2.72206 0.00023 0.00000 0.01030 0.00674 2.72879 R20 2.89654 0.00020 0.00000 -0.00503 -0.00419 2.89234 R21 2.11455 0.00005 0.00000 -0.00631 -0.00631 2.10824 R22 2.61368 -0.00141 0.00000 0.00097 0.00610 2.61978 R23 2.31180 -0.00028 0.00000 -0.00042 -0.00042 2.31139 R24 2.71434 0.00060 0.00000 -0.00570 -0.00319 2.71115 R25 2.31234 -0.00020 0.00000 -0.00129 -0.00129 2.31104 A1 2.12395 0.00031 0.00000 -0.00598 -0.00540 2.11854 A2 2.07389 -0.00008 0.00000 -0.00251 -0.00285 2.07104 A3 2.08106 -0.00022 0.00000 0.00824 0.00793 2.08899 A4 2.11112 -0.00009 0.00000 0.00139 0.00361 2.11473 A5 2.06270 0.00002 0.00000 -0.00206 -0.00326 2.05944 A6 2.10861 0.00008 0.00000 0.00128 0.00012 2.10873 A7 2.13177 0.00006 0.00000 -0.00447 -0.00715 2.12462 A8 2.11101 -0.00006 0.00000 0.01044 0.01203 2.12304 A9 1.07001 0.00018 0.00000 0.04660 0.04755 1.11756 A10 2.04034 0.00000 0.00000 -0.00605 -0.00498 2.03537 A11 1.36114 -0.00007 0.00000 -0.02002 -0.02352 1.33762 A12 2.35899 -0.00015 0.00000 -0.04219 -0.04156 2.31743 A13 1.97267 0.00009 0.00000 -0.00458 -0.00402 1.96865 A14 1.88688 -0.00021 0.00000 -0.00288 -0.00295 1.88393 A15 1.91084 0.00021 0.00000 0.00537 0.00509 1.91592 A16 1.92090 0.00026 0.00000 -0.00208 -0.00266 1.91824 A17 1.90701 -0.00039 0.00000 0.00208 0.00231 1.90932 A18 1.86224 0.00004 0.00000 0.00248 0.00256 1.86480 A19 1.98125 -0.00027 0.00000 -0.00758 -0.00714 1.97411 A20 1.90927 0.00034 0.00000 0.00194 0.00179 1.91106 A21 1.90553 -0.00025 0.00000 -0.00028 -0.00042 1.90511 A22 1.92208 0.00001 0.00000 0.00793 0.00770 1.92978 A23 1.88022 0.00015 0.00000 -0.00359 -0.00364 1.87658 A24 1.86143 0.00002 0.00000 0.00199 0.00206 1.86350 A25 1.98446 0.00003 0.00000 0.00280 0.00132 1.98578 A26 1.96152 -0.00008 0.00000 0.02019 0.02023 1.98175 A27 1.92773 0.00022 0.00000 0.00172 0.00186 1.92959 A28 1.91201 0.00024 0.00000 0.01395 0.01461 1.92662 A29 1.90187 -0.00048 0.00000 -0.02134 -0.02183 1.88004 A30 1.76296 0.00006 0.00000 -0.02114 -0.02048 1.74248 A31 1.19531 0.00025 0.00000 0.06869 0.07186 1.26717 A32 1.10004 0.00012 0.00000 -0.02590 -0.02773 1.07231 A33 2.72679 -0.00051 0.00000 -0.08813 -0.09377 2.63302 A34 2.21059 0.00031 0.00000 0.00993 0.00703 2.21762 A35 1.92465 -0.00047 0.00000 -0.00500 0.00550 1.93015 A36 2.14793 0.00016 0.00000 -0.00487 -0.01255 2.13538 A37 2.07625 -0.00055 0.00000 0.00271 -0.00023 2.07603 A38 1.86487 0.00035 0.00000 -0.01885 -0.01149 1.85337 A39 1.75129 -0.00012 0.00000 -0.03329 -0.03495 1.71634 A40 1.79999 -0.00003 0.00000 0.00603 0.00153 1.80152 A41 2.00497 0.00035 0.00000 0.02729 0.02889 2.03386 A42 1.96872 0.00002 0.00000 0.01480 0.01502 1.98375 A43 1.92292 0.00030 0.00000 -0.00132 -0.00200 1.92092 A44 2.29880 0.00003 0.00000 0.00155 0.00188 2.30068 A45 2.06127 -0.00033 0.00000 -0.00011 0.00022 2.06149 A46 1.88136 0.00019 0.00000 -0.00150 0.00007 1.88144 A47 1.89486 -0.00001 0.00000 0.00076 -0.00641 1.88845 A48 2.39927 0.00023 0.00000 -0.00502 -0.00144 2.39783 A49 1.98876 -0.00022 0.00000 0.00426 0.00786 1.99662 D1 0.00808 -0.00003 0.00000 -0.01617 -0.01635 -0.00827 D2 3.10829 0.00019 0.00000 0.00045 -0.00057 3.10772 D3 -3.03332 -0.00006 0.00000 -0.01371 -0.01317 -3.04649 D4 0.06690 0.00016 0.00000 0.00291 0.00261 0.06950 D5 0.40992 -0.00022 0.00000 0.02329 0.02337 0.43329 D6 2.59463 0.00006 0.00000 0.06126 0.06202 2.65666 D7 -1.73439 0.00021 0.00000 0.04793 0.04956 -1.68484 D8 -2.83227 -0.00019 0.00000 0.02020 0.01955 -2.81272 D9 -0.64756 0.00009 0.00000 0.05818 0.05820 -0.58936 D10 1.30660 0.00025 0.00000 0.04485 0.04573 1.35234 D11 -0.06252 0.00030 0.00000 0.01533 0.01521 -0.04731 D12 3.06664 0.00022 0.00000 0.00788 0.00755 3.07419 D13 0.83432 0.00033 0.00000 0.04481 0.04145 0.87576 D14 3.12154 0.00008 0.00000 -0.00164 -0.00093 3.12061 D15 -0.03248 0.00000 0.00000 -0.00910 -0.00859 -0.04108 D16 -2.26481 0.00011 0.00000 0.02783 0.02530 -2.23951 D17 -0.30570 -0.00035 0.00000 -0.01915 -0.01872 -0.32442 D18 1.82501 -0.00011 0.00000 -0.02679 -0.02674 1.79827 D19 -2.43582 -0.00006 0.00000 -0.02257 -0.02260 -2.45841 D20 2.84785 -0.00028 0.00000 -0.01209 -0.01154 2.83631 D21 -1.30463 -0.00004 0.00000 -0.01974 -0.01956 -1.32419 D22 0.71773 0.00001 0.00000 -0.01551 -0.01542 0.70231 D23 -1.08215 -0.00049 0.00000 -0.07151 -0.07071 -1.15287 D24 1.04855 -0.00025 0.00000 -0.07916 -0.07873 0.96982 D25 3.07092 -0.00020 0.00000 -0.07493 -0.07459 2.99632 D26 -1.83024 0.00004 0.00000 0.11001 0.10959 -1.72065 D27 1.71233 0.00011 0.00000 0.18158 0.18295 1.89528 D28 -0.23040 -0.00038 0.00000 0.28170 0.27661 0.04621 D29 0.56847 0.00004 0.00000 0.08189 0.08110 0.64957 D30 -2.17214 0.00010 0.00000 0.15346 0.15445 -2.01769 D31 2.16831 -0.00039 0.00000 0.25359 0.24812 2.41643 D32 2.59720 -0.00007 0.00000 0.04193 0.04304 2.64023 D33 -0.14341 -0.00001 0.00000 0.11350 0.11639 -0.02702 D34 -2.08615 -0.00050 0.00000 0.21362 0.21005 -1.87609 D35 0.70293 -0.00008 0.00000 0.02295 0.02305 0.72598 D36 2.85733 0.00001 0.00000 0.02935 0.02933 2.88667 D37 -1.39490 0.00009 0.00000 0.03267 0.03259 -1.36231 D38 -1.40859 -0.00006 0.00000 0.03123 0.03141 -1.37718 D39 0.74581 0.00003 0.00000 0.03764 0.03770 0.78351 D40 2.77677 0.00011 0.00000 0.04096 0.04095 2.81772 D41 2.83519 -0.00003 0.00000 0.02822 0.02849 2.86368 D42 -1.29359 0.00006 0.00000 0.03462 0.03478 -1.25882 D43 0.73736 0.00014 0.00000 0.03794 0.03803 0.77539 D44 -0.75928 0.00036 0.00000 -0.02781 -0.02748 -0.78676 D45 -2.97018 0.00026 0.00000 -0.06826 -0.06821 -3.03839 D46 1.39916 0.00031 0.00000 -0.03974 -0.04042 1.35874 D47 -2.90666 0.00009 0.00000 -0.03089 -0.03048 -2.93714 D48 1.16563 -0.00001 0.00000 -0.07134 -0.07121 1.09442 D49 -0.74822 0.00004 0.00000 -0.04282 -0.04342 -0.79164 D50 1.35283 -0.00002 0.00000 -0.03548 -0.03499 1.31783 D51 -0.85807 -0.00013 0.00000 -0.07593 -0.07572 -0.93380 D52 -2.77192 -0.00007 0.00000 -0.04741 -0.04794 -2.81986 D53 0.02345 0.00001 0.00000 0.13017 0.12981 0.15326 D54 -2.00174 0.00012 0.00000 0.13512 0.13669 -1.86505 D55 2.22494 0.00002 0.00000 0.14025 0.13887 2.36381 D56 -2.16832 0.00015 0.00000 0.14045 0.14201 -2.02631 D57 2.08968 0.00026 0.00000 0.14540 0.14889 2.23857 D58 0.03317 0.00017 0.00000 0.15053 0.15107 0.18424 D59 2.10250 0.00004 0.00000 0.14283 0.14290 2.24539 D60 0.07731 0.00015 0.00000 0.14778 0.14978 0.22709 D61 -1.97920 0.00005 0.00000 0.15290 0.15196 -1.82724 D62 0.67908 -0.00030 0.00000 -0.05130 -0.05529 0.62378 D63 2.73835 -0.00019 0.00000 -0.06924 -0.06887 2.66948 D64 -1.39553 0.00002 0.00000 -0.03068 -0.03106 -1.42658 D65 1.12759 -0.00009 0.00000 0.02715 0.02293 1.15052 D66 -3.09632 0.00002 0.00000 0.00921 0.00935 -3.08697 D67 -0.94701 0.00023 0.00000 0.04777 0.04716 -0.89985 D68 -2.01864 0.00018 0.00000 0.04061 0.03623 -1.98241 D69 0.04063 0.00029 0.00000 0.02267 0.02265 0.06328 D70 2.18995 0.00049 0.00000 0.06124 0.06046 2.25041 D71 -1.48087 0.00017 0.00000 -0.17255 -0.16930 -1.65018 D72 1.68963 0.00010 0.00000 -0.17243 -0.16982 1.51981 D73 -0.04165 -0.00028 0.00000 -0.01960 -0.01980 -0.06145 D74 3.12885 -0.00035 0.00000 -0.01947 -0.02031 3.10854 D75 3.09550 -0.00003 0.00000 -0.00666 -0.00717 3.08833 D76 -0.01718 -0.00010 0.00000 -0.00654 -0.00768 -0.02486 D77 2.17524 -0.00069 0.00000 -0.02209 -0.02355 2.15168 D78 -0.94451 -0.00059 0.00000 -0.02920 -0.03074 -0.97525 D79 -0.02682 -0.00021 0.00000 -0.01891 -0.01831 -0.04513 D80 3.13662 -0.00010 0.00000 -0.02602 -0.02549 3.11113 D81 -2.20003 -0.00063 0.00000 -0.06489 -0.06426 -2.26429 D82 0.96341 -0.00053 0.00000 -0.07199 -0.07145 0.89196 D83 0.00265 0.00004 0.00000 0.00749 0.00686 0.00951 D84 3.12576 -0.00005 0.00000 0.01353 0.01296 3.13872 D85 0.02295 0.00016 0.00000 0.00679 0.00702 0.02998 D86 -3.14002 0.00021 0.00000 0.00654 0.00729 -3.13273 Item Value Threshold Converged? Maximum Force 0.002400 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.446859 0.001800 NO RMS Displacement 0.095011 0.001200 NO Predicted change in Energy=-3.564828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536292 0.044116 -1.109361 2 6 0 2.412328 -1.040372 -0.833336 3 6 0 2.826479 -1.305766 0.435501 4 6 0 2.435894 -0.448723 1.577058 5 6 0 1.950825 0.925562 1.143103 6 6 0 1.054038 0.881636 -0.077985 7 1 0 3.454697 -2.180942 0.667414 8 1 0 2.728362 -1.677546 -1.675510 9 1 0 1.154370 0.167370 -2.136674 10 1 0 1.622141 -0.980379 2.147969 11 1 0 3.304760 -0.332928 2.280301 12 1 0 1.426360 1.424921 1.999327 13 1 0 2.838887 1.566803 0.888076 14 1 0 0.810319 1.923716 -0.422634 15 6 0 -1.015975 -0.858012 -0.047515 16 6 0 -0.504120 0.370326 0.435595 17 6 0 -1.493705 1.401515 -0.112121 18 8 0 -2.449279 0.773842 -0.896217 19 1 0 -0.631496 -1.850658 0.155263 20 1 0 -0.343877 0.444663 1.537156 21 6 0 -2.162689 -0.631919 -0.895519 22 8 0 -2.933689 -1.304995 -1.564950 23 8 0 -1.559657 2.616242 0.014950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421176 0.000000 3 C 2.423502 1.360846 0.000000 4 C 2.875590 2.482056 1.479943 0.000000 5 C 2.454053 2.825630 2.499259 1.520614 0.000000 6 C 1.413416 2.471764 2.861808 2.533485 1.515656 7 H 3.433378 2.153993 1.101986 2.205900 3.484003 8 H 2.169257 1.102328 2.145744 3.489233 3.914756 9 H 1.102918 2.177105 3.403258 3.976641 3.459209 10 H 3.415722 3.084829 2.118691 1.127294 2.179541 11 H 3.841803 3.315365 2.139733 1.123783 2.170289 12 H 3.403329 3.882497 3.444204 2.169795 1.121403 13 H 2.829326 3.153184 2.908029 2.167820 1.124670 14 H 2.128738 3.394248 3.902672 3.502817 2.179128 15 C 2.907820 3.521935 3.898493 3.836946 3.660685 16 C 2.580035 3.479356 3.728562 3.258444 2.614500 17 C 3.466684 4.662623 5.127695 4.660306 3.696878 18 O 4.057426 5.189465 5.825107 5.610407 4.852088 19 H 3.144637 3.301326 3.511842 3.660028 3.918113 20 H 3.271012 3.926987 3.785341 2.920078 2.377435 21 C 3.766325 4.593634 5.207445 5.224381 4.847960 22 O 4.691310 5.402331 6.097651 6.279955 6.013935 23 O 4.179091 5.465078 5.898915 5.272439 4.056429 6 7 8 9 10 6 C 0.000000 7 H 3.962091 0.000000 8 H 3.450342 2.504050 0.000000 9 H 2.181385 4.320761 2.468570 0.000000 10 H 2.957146 2.644174 4.040886 4.460303 0.000000 11 H 3.478855 2.457447 4.217663 4.938030 1.807736 12 H 2.179222 4.346308 4.982463 4.331503 2.417828 13 H 2.142058 3.804406 4.136423 3.734317 3.091267 14 H 1.124327 5.002914 4.268217 2.478115 3.962426 15 C 2.704119 4.716797 4.164380 3.182199 3.434353 16 C 1.718446 4.715394 4.370296 3.067302 3.045918 17 C 2.600468 6.158600 5.454416 3.554466 4.526579 18 O 3.599215 6.784734 5.781398 3.859122 5.377808 19 H 3.218829 4.131387 3.830188 3.537616 3.131636 20 H 2.180319 4.698874 4.925814 3.977268 2.503810 21 C 3.647813 6.033014 5.062025 3.630731 4.869207 22 O 4.784808 6.823651 5.675371 4.382574 5.886147 23 O 3.138295 6.970110 6.299315 4.241745 5.254454 11 12 13 14 15 11 H 0.000000 12 H 2.587927 0.000000 13 H 2.400897 1.802842 0.000000 14 H 4.315151 2.548371 2.441400 0.000000 15 C 4.935909 3.919993 4.649196 3.348742 0.000000 16 C 4.290113 2.698922 3.579384 2.208467 1.415700 17 C 5.635356 3.603545 4.449614 2.382779 2.310382 18 O 6.665146 4.881461 5.637126 3.488764 2.331867 19 H 4.723707 4.285413 4.925405 4.081506 1.083646 20 H 3.803874 2.075631 3.436639 2.713032 2.158672 21 C 6.329946 5.048959 5.747290 3.948882 1.444015 22 O 7.392504 6.258317 6.898347 5.074156 2.485966 23 O 6.123069 3.778001 4.605525 2.507560 3.517092 16 17 18 19 20 16 C 0.000000 17 C 1.530562 0.000000 18 O 2.391692 1.386328 0.000000 19 H 2.242227 3.375134 3.361241 0.000000 20 H 1.115635 2.226608 3.234561 2.694597 0.000000 21 C 2.351002 2.279497 1.434677 2.221265 3.222579 22 O 3.565345 3.392560 2.236832 2.925230 4.403577 23 O 2.516990 1.223134 2.239663 4.564468 2.917360 21 22 23 21 C 0.000000 22 O 1.222952 0.000000 23 O 3.426828 4.445238 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178215 0.420930 -1.298263 2 6 0 -2.245014 1.279604 -0.918313 3 6 0 -3.017346 1.005001 0.167965 4 6 0 -2.824984 -0.224430 0.969044 5 6 0 -2.045979 -1.297081 0.224170 6 6 0 -0.871957 -0.744024 -0.558783 7 1 0 -3.805698 1.696571 0.506498 8 1 0 -2.414201 2.190290 -1.515936 9 1 0 -0.521911 0.728594 -2.129548 10 1 0 -2.280232 0.058812 1.914460 11 1 0 -3.823526 -0.636089 1.279428 12 1 0 -1.702181 -2.081015 0.948598 13 1 0 -2.729884 -1.808865 -0.507425 14 1 0 -0.395290 -1.554757 -1.174910 15 6 0 0.837046 0.898306 0.742876 16 6 0 0.400115 -0.435041 0.554510 17 6 0 1.639866 -1.133253 -0.009529 18 8 0 2.667720 -0.217649 -0.174119 19 1 0 0.271449 1.716219 1.173466 20 1 0 -0.035982 -0.947013 1.444648 21 6 0 2.188924 1.062336 0.262563 22 8 0 3.003696 1.968499 0.159487 23 8 0 1.846424 -2.295455 -0.329960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4420890 0.5726491 0.4696815 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.7963677901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.019729 0.002157 -0.004370 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) = -0.263116856519E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008028 -0.001734674 0.000498123 2 6 0.001196490 -0.000854984 0.002626391 3 6 -0.001848584 0.002543959 -0.003599255 4 6 -0.000777457 0.001112856 -0.000738409 5 6 0.001243469 -0.001856627 0.002138966 6 6 0.005607571 0.002184458 -0.002364127 7 1 0.000030839 0.000300569 -0.000767790 8 1 -0.000174181 -0.000252158 0.000044853 9 1 0.000118123 0.000071428 -0.000065341 10 1 -0.000013963 0.000102694 -0.000088206 11 1 -0.000142191 0.000257770 -0.000096841 12 1 0.000011228 0.000030833 -0.000009513 13 1 0.000123638 -0.000122305 0.000282051 14 1 -0.000757098 0.000028830 0.000169142 15 6 0.001652559 -0.006960145 0.001349436 16 6 -0.007310534 0.000741822 0.001641034 17 6 -0.000403869 0.000399984 -0.001640575 18 8 0.000739858 0.001943699 0.000223539 19 1 0.000256561 -0.000706864 0.000942567 20 1 0.000701327 0.000396958 0.000074011 21 6 0.000062499 0.002632158 -0.000839544 22 8 0.000395731 0.001016243 0.000399387 23 8 -0.000703988 -0.001276505 -0.000179900 ------------------------------------------------------------------- Cartesian Forces: Max 0.007310534 RMS 0.001789165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004760152 RMS 0.000726068 Search for a saddle point. Step number 75 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 53 54 61 63 64 69 71 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00998 -0.00110 0.00157 0.00468 0.00902 Eigenvalues --- 0.01062 0.01372 0.01640 0.01868 0.01982 Eigenvalues --- 0.02388 0.02595 0.03053 0.03166 0.03272 Eigenvalues --- 0.03573 0.03776 0.03957 0.04120 0.04254 Eigenvalues --- 0.04564 0.04973 0.05585 0.05781 0.06099 Eigenvalues --- 0.06446 0.06723 0.06774 0.07255 0.08347 Eigenvalues --- 0.09606 0.09824 0.10065 0.11024 0.12114 Eigenvalues --- 0.12828 0.14230 0.14744 0.19688 0.22109 Eigenvalues --- 0.25549 0.26941 0.29415 0.30895 0.34202 Eigenvalues --- 0.35056 0.37750 0.38534 0.39586 0.39615 Eigenvalues --- 0.39674 0.40065 0.40250 0.40629 0.41112 Eigenvalues --- 0.43261 0.44085 0.45797 0.51548 0.57575 Eigenvalues --- 0.61800 0.93176 0.94278 Eigenvectors required to have negative eigenvalues: R16 D81 D70 D82 D67 1 0.48042 -0.27590 0.27267 -0.26643 0.20220 D9 A39 A33 D6 R8 1 0.15648 -0.15216 -0.15131 0.14544 0.14096 RFO step: Lambda0=1.293616477D-03 Lambda=-1.41065781D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.770 Iteration 1 RMS(Cart)= 0.07281951 RMS(Int)= 0.00357233 Iteration 2 RMS(Cart)= 0.00532894 RMS(Int)= 0.00075294 Iteration 3 RMS(Cart)= 0.00000793 RMS(Int)= 0.00075292 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68563 -0.00093 0.00000 -0.01022 -0.00971 2.67593 R2 2.67097 0.00050 0.00000 0.02379 0.02320 2.69417 R3 2.08421 0.00003 0.00000 -0.00007 -0.00007 2.08414 R4 2.57163 -0.00378 0.00000 0.00181 0.00293 2.57456 R5 2.08310 0.00006 0.00000 0.00068 0.00068 2.08378 R6 2.79669 0.00057 0.00000 -0.00307 -0.00339 2.79330 R7 2.08245 -0.00038 0.00000 0.00081 0.00081 2.08326 R8 7.36708 -0.00047 0.00000 -0.23673 -0.23761 7.12947 R9 2.87354 -0.00157 0.00000 -0.00602 -0.00536 2.86818 R10 2.13028 -0.00008 0.00000 0.00142 0.00142 2.13169 R11 2.12364 -0.00014 0.00000 -0.00010 -0.00010 2.12355 R12 2.86417 0.00109 0.00000 0.01926 0.02006 2.88423 R13 2.11914 0.00000 0.00000 -0.00040 -0.00040 2.11874 R14 2.12532 -0.00004 0.00000 -0.00148 -0.00148 2.12384 R15 2.12467 0.00014 0.00000 0.00676 0.00676 2.13144 R16 3.24739 0.00476 0.00000 -0.11139 -0.11150 3.13589 R17 2.67529 0.00068 0.00000 0.02637 0.02608 2.70137 R18 2.04779 0.00091 0.00000 -0.00194 -0.00194 2.04585 R19 2.72879 0.00118 0.00000 -0.00523 -0.00582 2.72298 R20 2.89234 0.00062 0.00000 0.00257 0.00286 2.89521 R21 2.10824 0.00020 0.00000 0.00968 0.00968 2.11793 R22 2.61978 -0.00176 0.00000 -0.00971 -0.00903 2.61075 R23 2.31139 -0.00125 0.00000 0.00003 0.00003 2.31142 R24 2.71115 0.00076 0.00000 0.00352 0.00367 2.71481 R25 2.31104 -0.00103 0.00000 0.00200 0.00200 2.31305 A1 2.11854 0.00040 0.00000 0.00088 0.00009 2.11864 A2 2.07104 -0.00022 0.00000 0.00548 0.00584 2.07688 A3 2.08899 -0.00016 0.00000 -0.00648 -0.00612 2.08287 A4 2.11473 -0.00011 0.00000 -0.00511 -0.00412 2.11061 A5 2.05944 0.00014 0.00000 0.00648 0.00592 2.06536 A6 2.10873 -0.00003 0.00000 -0.00164 -0.00215 2.10658 A7 2.12462 0.00072 0.00000 0.00544 0.00434 2.12895 A8 2.12304 -0.00082 0.00000 -0.00787 -0.00696 2.11608 A9 1.11756 0.00057 0.00000 0.05079 0.05180 1.16936 A10 2.03537 0.00010 0.00000 0.00252 0.00269 2.03806 A11 1.33762 0.00027 0.00000 -0.01186 -0.01372 1.32390 A12 2.31743 -0.00049 0.00000 -0.04249 -0.04199 2.27544 A13 1.96865 0.00021 0.00000 -0.00347 -0.00367 1.96497 A14 1.88393 -0.00019 0.00000 -0.00200 -0.00203 1.88190 A15 1.91592 0.00024 0.00000 0.00247 0.00263 1.91855 A16 1.91824 0.00032 0.00000 0.00111 0.00096 1.91920 A17 1.90932 -0.00066 0.00000 -0.00049 -0.00023 1.90909 A18 1.86480 0.00009 0.00000 0.00271 0.00267 1.86748 A19 1.97411 -0.00068 0.00000 -0.01109 -0.01096 1.96315 A20 1.91106 0.00044 0.00000 0.00465 0.00428 1.91534 A21 1.90511 -0.00021 0.00000 0.00258 0.00285 1.90796 A22 1.92978 0.00026 0.00000 -0.00331 -0.00325 1.92653 A23 1.87658 0.00034 0.00000 0.00638 0.00624 1.88282 A24 1.86350 -0.00014 0.00000 0.00158 0.00160 1.86509 A25 1.98578 -0.00038 0.00000 -0.02042 -0.02087 1.96492 A26 1.98175 0.00022 0.00000 -0.02865 -0.02920 1.95255 A27 1.92959 -0.00016 0.00000 0.02001 0.01958 1.94917 A28 1.92662 0.00059 0.00000 -0.01057 -0.01170 1.91491 A29 1.88004 0.00014 0.00000 0.01243 0.01217 1.89221 A30 1.74248 -0.00042 0.00000 0.03723 0.03825 1.78073 A31 1.26717 0.00097 0.00000 0.04737 0.04682 1.31398 A32 1.07231 0.00011 0.00000 -0.01982 -0.01818 1.05414 A33 2.63302 -0.00131 0.00000 -0.01861 -0.02056 2.61247 A34 2.21762 0.00067 0.00000 0.00168 0.00048 2.21810 A35 1.93015 -0.00134 0.00000 -0.01343 -0.01156 1.91858 A36 2.13538 0.00067 0.00000 0.01204 0.01074 2.14613 A37 2.07603 -0.00113 0.00000 0.01386 0.01228 2.08831 A38 1.85337 0.00027 0.00000 0.02141 0.02379 1.87716 A39 1.71634 0.00006 0.00000 0.03505 0.03482 1.75116 A40 1.80152 0.00053 0.00000 0.00066 -0.00063 1.80089 A41 2.03386 0.00009 0.00000 -0.03823 -0.03811 1.99575 A42 1.98375 0.00016 0.00000 -0.03040 -0.03147 1.95227 A43 1.92092 0.00031 0.00000 0.00405 0.00428 1.92520 A44 2.30068 0.00061 0.00000 -0.00183 -0.00195 2.29873 A45 2.06149 -0.00092 0.00000 -0.00228 -0.00240 2.05909 A46 1.88144 -0.00001 0.00000 -0.00244 -0.00224 1.87920 A47 1.88845 0.00051 0.00000 0.01180 0.01072 1.89917 A48 2.39783 0.00037 0.00000 0.00007 0.00058 2.39841 A49 1.99662 -0.00087 0.00000 -0.01161 -0.01110 1.98552 D1 -0.00827 0.00016 0.00000 0.00685 0.00647 -0.00180 D2 3.10772 0.00015 0.00000 -0.00523 -0.00607 3.10165 D3 -3.04649 -0.00005 0.00000 0.00862 0.00886 -3.03763 D4 0.06950 -0.00006 0.00000 -0.00347 -0.00368 0.06582 D5 0.43329 -0.00044 0.00000 0.03200 0.03186 0.46516 D6 2.65666 0.00025 0.00000 -0.02637 -0.02551 2.63115 D7 -1.68484 -0.00025 0.00000 0.01538 0.01646 -1.66838 D8 -2.81272 -0.00024 0.00000 0.03091 0.03017 -2.78255 D9 -0.58936 0.00045 0.00000 -0.02746 -0.02720 -0.61656 D10 1.35234 -0.00004 0.00000 0.01429 0.01476 1.36710 D11 -0.04731 0.00006 0.00000 -0.03313 -0.03324 -0.08055 D12 3.07419 0.00016 0.00000 -0.02822 -0.02837 3.04583 D13 0.87576 0.00037 0.00000 0.00018 -0.00185 0.87392 D14 3.12061 0.00007 0.00000 -0.02082 -0.02052 3.10009 D15 -0.04108 0.00016 0.00000 -0.01591 -0.01564 -0.05672 D16 -2.23951 0.00038 0.00000 0.01249 0.01087 -2.22863 D17 -0.32442 -0.00044 0.00000 0.01078 0.01119 -0.31322 D18 1.79827 -0.00004 0.00000 0.00857 0.00867 1.80694 D19 -2.45841 0.00009 0.00000 0.01200 0.01212 -2.44629 D20 2.83631 -0.00052 0.00000 0.00622 0.00664 2.84295 D21 -1.32419 -0.00012 0.00000 0.00401 0.00411 -1.32008 D22 0.70231 0.00001 0.00000 0.00744 0.00757 0.70988 D23 -1.15287 -0.00093 0.00000 -0.04673 -0.04647 -1.19934 D24 0.96982 -0.00053 0.00000 -0.04894 -0.04900 0.92082 D25 2.99632 -0.00040 0.00000 -0.04551 -0.04554 2.95078 D26 -1.72065 -0.00029 0.00000 0.10887 0.10759 -1.61306 D27 1.89528 0.00026 0.00000 0.15613 0.15634 2.05162 D28 0.04621 -0.00137 0.00000 0.16429 0.16315 0.20936 D29 0.64957 -0.00003 0.00000 0.08489 0.08405 0.73361 D30 -2.01769 0.00052 0.00000 0.13215 0.13279 -1.88489 D31 2.41643 -0.00111 0.00000 0.14031 0.13960 2.55603 D32 2.64023 0.00028 0.00000 0.07108 0.07074 2.71097 D33 -0.02702 0.00083 0.00000 0.11834 0.11948 0.09246 D34 -1.87609 -0.00080 0.00000 0.12650 0.12629 -1.74980 D35 0.72598 -0.00017 0.00000 0.03053 0.03033 0.75630 D36 2.88667 0.00002 0.00000 0.02183 0.02155 2.90822 D37 -1.36231 -0.00001 0.00000 0.02783 0.02755 -1.33476 D38 -1.37718 -0.00028 0.00000 0.03462 0.03469 -1.34249 D39 0.78351 -0.00010 0.00000 0.02591 0.02591 0.80942 D40 2.81772 -0.00013 0.00000 0.03191 0.03191 2.84963 D41 2.86368 -0.00019 0.00000 0.03098 0.03102 2.89470 D42 -1.25882 0.00000 0.00000 0.02228 0.02224 -1.23657 D43 0.77539 -0.00004 0.00000 0.02828 0.02824 0.80364 D44 -0.78676 0.00068 0.00000 -0.04859 -0.04837 -0.83512 D45 -3.03839 0.00018 0.00000 0.01705 0.01663 -3.02176 D46 1.35874 0.00033 0.00000 -0.02749 -0.02851 1.33023 D47 -2.93714 0.00039 0.00000 -0.04410 -0.04363 -2.98077 D48 1.09442 -0.00010 0.00000 0.02153 0.02136 1.11578 D49 -0.79164 0.00005 0.00000 -0.02300 -0.02377 -0.81542 D50 1.31783 0.00022 0.00000 -0.04788 -0.04737 1.27046 D51 -0.93380 -0.00027 0.00000 0.01776 0.01762 -0.91618 D52 -2.81986 -0.00013 0.00000 -0.02677 -0.02752 -2.84737 D53 0.15326 0.00050 0.00000 0.12099 0.12039 0.27365 D54 -1.86505 0.00028 0.00000 0.09588 0.09516 -1.76988 D55 2.36381 0.00000 0.00000 0.10798 0.10678 2.47059 D56 -2.02631 0.00098 0.00000 0.12506 0.12523 -1.90108 D57 2.23857 0.00076 0.00000 0.09995 0.10000 2.33857 D58 0.18424 0.00048 0.00000 0.11205 0.11162 0.29586 D59 2.24539 0.00046 0.00000 0.11628 0.11643 2.36183 D60 0.22709 0.00024 0.00000 0.09117 0.09120 0.31829 D61 -1.82724 -0.00004 0.00000 0.10327 0.10282 -1.72442 D62 0.62378 -0.00131 0.00000 -0.05569 -0.05886 0.56493 D63 2.66948 -0.00119 0.00000 -0.02046 -0.02191 2.64756 D64 -1.42658 -0.00051 0.00000 -0.08365 -0.08470 -1.51129 D65 1.15052 -0.00036 0.00000 -0.00771 -0.00981 1.14071 D66 -3.08697 -0.00024 0.00000 0.02752 0.02714 -3.05984 D67 -0.89985 0.00044 0.00000 -0.03566 -0.03565 -0.93550 D68 -1.98241 -0.00008 0.00000 -0.04542 -0.04739 -2.02979 D69 0.06328 0.00004 0.00000 -0.01018 -0.01044 0.05284 D70 2.25041 0.00071 0.00000 -0.07337 -0.07323 2.17718 D71 -1.65018 0.00078 0.00000 -0.06216 -0.06153 -1.71170 D72 1.51981 0.00059 0.00000 -0.07488 -0.07446 1.44536 D73 -0.06145 -0.00013 0.00000 0.00526 0.00538 -0.05607 D74 3.10854 -0.00032 0.00000 -0.00746 -0.00755 3.10099 D75 3.08833 0.00013 0.00000 -0.03031 -0.03030 3.05804 D76 -0.02486 -0.00006 0.00000 -0.04302 -0.04323 -0.06809 D77 2.15168 -0.00087 0.00000 0.03861 0.03831 2.18999 D78 -0.97525 -0.00070 0.00000 0.04411 0.04381 -0.93143 D79 -0.04513 0.00001 0.00000 0.01155 0.01201 -0.03312 D80 3.11113 0.00018 0.00000 0.01705 0.01752 3.12864 D81 -2.26429 -0.00058 0.00000 0.07824 0.07778 -2.18651 D82 0.89196 -0.00041 0.00000 0.08374 0.08328 0.97525 D83 0.00951 -0.00013 0.00000 -0.00873 -0.00906 0.00045 D84 3.13872 -0.00026 0.00000 -0.01338 -0.01372 3.12500 D85 0.02998 0.00019 0.00000 0.00303 0.00308 0.03305 D86 -3.13273 0.00035 0.00000 0.01259 0.01275 -3.11997 Item Value Threshold Converged? Maximum Force 0.004760 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.339444 0.001800 NO RMS Displacement 0.074339 0.001200 NO Predicted change in Energy=-8.493339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543475 0.112117 -1.118275 2 6 0 2.395823 -0.991620 -0.872444 3 6 0 2.766574 -1.321069 0.396467 4 6 0 2.386876 -0.495479 1.562295 5 6 0 1.957501 0.906145 1.168938 6 6 0 1.041920 0.914916 -0.052183 7 1 0 3.355681 -2.229860 0.602293 8 1 0 2.723461 -1.601277 -1.730868 9 1 0 1.183508 0.291305 -2.145239 10 1 0 1.543996 -1.020537 2.097409 11 1 0 3.246105 -0.433607 2.283872 12 1 0 1.454762 1.405992 2.037543 13 1 0 2.867265 1.518269 0.922443 14 1 0 0.853880 1.977883 -0.379162 15 6 0 -0.958722 -0.856003 0.022893 16 6 0 -0.471051 0.426644 0.423484 17 6 0 -1.484733 1.394673 -0.195086 18 8 0 -2.432630 0.697977 -0.919505 19 1 0 -0.566816 -1.822905 0.311983 20 1 0 -0.386895 0.563188 1.532707 21 6 0 -2.114006 -0.699598 -0.823958 22 8 0 -2.876419 -1.423270 -1.451041 23 8 0 -1.568289 2.614589 -0.164676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416039 0.000000 3 C 2.417526 1.362398 0.000000 4 C 2.875057 2.484792 1.478150 0.000000 5 C 2.456265 2.821503 2.492347 1.517775 0.000000 6 C 1.425692 2.478057 2.859256 2.530743 1.526270 7 H 3.424807 2.151608 1.102413 2.206415 3.480018 8 H 2.168722 1.102687 2.146142 3.490129 3.909314 9 H 1.102878 2.176146 3.400899 3.976548 3.458448 10 H 3.409330 3.089737 2.116181 1.128043 2.178336 11 H 3.843353 3.316126 2.140056 1.123732 2.167606 12 H 3.411915 3.886150 3.442505 2.170319 1.121190 13 H 2.809664 3.121446 2.889400 2.166878 1.123889 14 H 2.122007 3.382139 3.891411 3.498121 2.182479 15 C 2.915564 3.474622 3.772754 3.700374 3.594849 16 C 2.556220 3.451068 3.679326 3.211689 2.585243 17 C 3.415739 4.605641 5.079252 4.653001 3.734728 18 O 4.023948 5.115752 5.730624 5.550794 4.866023 19 H 3.200512 3.297141 3.372012 3.471259 3.815005 20 H 3.310211 3.993207 3.845235 2.969084 2.397110 21 C 3.758015 4.519535 5.069095 5.098413 4.809076 22 O 4.690801 5.321432 5.938611 6.135411 5.971369 23 O 4.105459 5.405540 5.881779 5.319613 4.138659 6 7 8 9 10 6 C 0.000000 7 H 3.958718 0.000000 8 H 3.460750 2.497691 0.000000 9 H 2.188566 4.315501 2.474879 0.000000 10 H 2.935780 2.641976 4.047728 4.455440 0.000000 11 H 3.483403 2.462973 4.213638 4.939315 1.810091 12 H 2.185989 4.346591 4.985397 4.337253 2.428907 13 H 2.155415 3.793352 4.097842 3.708255 3.094692 14 H 1.127907 4.992731 4.258266 2.464189 3.949708 15 C 2.672893 4.564785 4.146032 3.256725 3.254887 16 C 1.659442 4.661852 4.354147 3.058467 2.992786 17 C 2.575764 6.099399 5.389178 3.484254 4.501330 18 O 3.587730 6.662781 5.703521 3.839825 5.279074 19 H 3.196297 3.954223 3.879212 3.683946 2.878727 20 H 2.162659 4.761687 5.001014 4.008412 2.560354 21 C 3.627970 5.856055 5.003659 3.687990 4.692374 22 O 4.772557 6.611040 5.609692 4.461467 5.682760 23 O 3.116847 6.949994 6.216558 4.110068 5.293155 11 12 13 14 15 11 H 0.000000 12 H 2.579479 0.000000 13 H 2.409736 1.803113 0.000000 14 H 4.316223 2.555109 2.441135 0.000000 15 C 4.792809 3.873027 4.591790 3.387932 0.000000 16 C 4.244799 2.696862 3.547528 2.192265 1.429503 17 C 5.645234 3.691259 4.494890 2.417257 2.321582 18 O 6.617412 4.935305 5.670498 3.568092 2.339951 19 H 4.511858 4.182118 4.830012 4.116072 1.082619 20 H 3.841424 2.087313 3.445889 2.682560 2.149565 21 C 6.201625 5.035654 5.725549 4.021828 1.440937 22 O 7.239773 6.239717 6.875753 5.160610 2.484318 23 O 6.202038 3.930562 4.696582 2.513623 3.528705 16 17 18 19 20 16 C 0.000000 17 C 1.532077 0.000000 18 O 2.392705 1.381549 0.000000 19 H 2.254345 3.384154 3.369373 0.000000 20 H 1.120759 2.209498 3.196333 2.686257 0.000000 21 C 2.350285 2.275398 1.436616 2.223956 3.182988 22 O 3.566766 3.384526 2.231404 2.932956 4.364229 23 O 2.517333 1.223152 2.233887 4.574003 2.912910 21 22 23 21 C 0.000000 22 O 1.224012 0.000000 23 O 3.422907 4.435114 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168204 0.265664 -1.348050 2 6 0 -2.203086 1.180871 -1.037273 3 6 0 -2.942099 1.042843 0.098920 4 6 0 -2.774186 -0.111640 1.006609 5 6 0 -2.060750 -1.275612 0.343420 6 6 0 -0.860747 -0.828066 -0.486759 7 1 0 -3.687691 1.800305 0.391595 8 1 0 -2.372781 2.030434 -1.719450 9 1 0 -0.525421 0.462217 -2.222428 10 1 0 -2.188269 0.237797 1.904982 11 1 0 -3.777053 -0.453390 1.381096 12 1 0 -1.742476 -2.017601 1.121379 13 1 0 -2.775115 -1.807861 -0.341797 14 1 0 -0.443183 -1.707248 -1.056717 15 6 0 0.774533 0.900080 0.731325 16 6 0 0.384973 -0.462908 0.546967 17 6 0 1.653879 -1.116796 -0.009422 18 8 0 2.651826 -0.173677 -0.162089 19 1 0 0.186417 1.692719 1.176192 20 1 0 0.027977 -0.971640 1.479622 21 6 0 2.124051 1.092595 0.264377 22 8 0 2.915378 2.019674 0.152424 23 8 0 1.898724 -2.269486 -0.337228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4246568 0.5839622 0.4806699 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.9081649432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 0.022143 0.000905 -0.003571 Ang= 2.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.264059774054E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750215 -0.002546821 -0.000786085 2 6 -0.001140209 0.000908718 0.000266133 3 6 0.000126110 0.000789691 -0.001333066 4 6 -0.000518493 0.000334797 -0.000294131 5 6 -0.002095891 -0.000676484 -0.001575632 6 6 0.003462881 0.000782109 0.002481683 7 1 0.000288458 0.000329112 -0.000374729 8 1 -0.000401619 -0.000198857 0.000002219 9 1 0.000304621 0.000218962 -0.000207514 10 1 -0.000125051 0.000154532 0.000031873 11 1 -0.000016365 -0.000174771 0.000056780 12 1 -0.000135016 -0.000193407 -0.000197531 13 1 -0.000143979 -0.000171268 -0.000016091 14 1 -0.000981647 -0.000054356 0.000965171 15 6 -0.000937241 -0.001677548 0.000969990 16 6 -0.001254201 0.001394647 0.001833508 17 6 0.000569413 -0.000265626 -0.002164273 18 8 0.000918302 -0.000106653 0.000190456 19 1 0.000436270 -0.000092791 0.000444765 20 1 0.000335136 0.000708544 0.000082066 21 6 0.000623791 -0.000298467 -0.001469001 22 8 -0.000044494 -0.000012639 0.000370882 23 8 -0.000020992 0.000848578 0.000722525 ------------------------------------------------------------------- Cartesian Forces: Max 0.003462881 RMS 0.000964563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003109959 RMS 0.000470099 Search for a saddle point. Step number 76 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 54 55 63 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00903 -0.00139 0.00275 0.00454 0.00782 Eigenvalues --- 0.01062 0.01370 0.01625 0.01866 0.01978 Eigenvalues --- 0.02397 0.02581 0.03057 0.03178 0.03286 Eigenvalues --- 0.03595 0.03780 0.03958 0.04102 0.04293 Eigenvalues --- 0.04580 0.04990 0.05610 0.05780 0.06084 Eigenvalues --- 0.06451 0.06717 0.06778 0.07293 0.08390 Eigenvalues --- 0.09613 0.09827 0.10084 0.11061 0.12217 Eigenvalues --- 0.13000 0.14220 0.14786 0.19767 0.22180 Eigenvalues --- 0.25594 0.27008 0.29400 0.30944 0.34186 Eigenvalues --- 0.35146 0.37759 0.38538 0.39594 0.39618 Eigenvalues --- 0.39674 0.40083 0.40259 0.40638 0.41188 Eigenvalues --- 0.43273 0.44083 0.45833 0.51585 0.57728 Eigenvalues --- 0.62136 0.93179 0.94286 Eigenvectors required to have negative eigenvalues: R16 D70 D81 D82 D67 1 -0.48076 -0.27565 0.27244 0.25784 -0.20718 D9 A39 A33 D6 D48 1 -0.15855 0.15756 0.14733 -0.14718 0.14081 RFO step: Lambda0=2.303050962D-04 Lambda=-2.40725207D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.08945603 RMS(Int)= 0.00657293 Iteration 2 RMS(Cart)= 0.00943947 RMS(Int)= 0.00141691 Iteration 3 RMS(Cart)= 0.00005037 RMS(Int)= 0.00141650 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00141650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67593 -0.00178 0.00000 -0.00834 -0.00710 2.66883 R2 2.69417 0.00161 0.00000 0.01735 0.01691 2.71108 R3 2.08414 0.00013 0.00000 -0.00013 -0.00013 2.08401 R4 2.57456 -0.00069 0.00000 0.00894 0.01066 2.58522 R5 2.08378 -0.00001 0.00000 0.00007 0.00007 2.08385 R6 2.79330 0.00029 0.00000 -0.00163 -0.00175 2.79155 R7 2.08326 -0.00019 0.00000 0.00005 0.00005 2.08330 R8 7.12947 -0.00079 0.00000 -0.25708 -0.25914 6.87033 R9 2.86818 -0.00055 0.00000 -0.00036 0.00106 2.86924 R10 2.13169 0.00004 0.00000 0.00135 0.00135 2.13305 R11 2.12355 0.00001 0.00000 -0.00029 -0.00029 2.12326 R12 2.88423 -0.00311 0.00000 -0.01306 -0.01163 2.87260 R13 2.11874 -0.00018 0.00000 -0.00014 -0.00014 2.11860 R14 2.12384 -0.00021 0.00000 -0.00072 -0.00072 2.12313 R15 2.13144 -0.00017 0.00000 0.00309 0.00309 2.13453 R16 3.13589 -0.00017 0.00000 -0.05444 -0.05405 3.08184 R17 2.70137 0.00103 0.00000 0.01250 0.00956 2.71093 R18 2.04585 0.00036 0.00000 -0.00067 -0.00067 2.04518 R19 2.72298 -0.00028 0.00000 -0.00567 -0.00751 2.71547 R20 2.89521 -0.00016 0.00000 0.00233 0.00284 2.89805 R21 2.11793 0.00019 0.00000 0.00461 0.00461 2.12254 R22 2.61075 0.00007 0.00000 -0.00250 0.00011 2.61086 R23 2.31142 0.00087 0.00000 0.00237 0.00237 2.31379 R24 2.71481 0.00049 0.00000 0.00116 0.00236 2.71718 R25 2.31305 -0.00015 0.00000 0.00137 0.00137 2.31442 A1 2.11864 0.00011 0.00000 -0.00512 -0.00585 2.11279 A2 2.07688 -0.00011 0.00000 0.00662 0.00695 2.08383 A3 2.08287 0.00002 0.00000 -0.00141 -0.00108 2.08180 A4 2.11061 -0.00012 0.00000 -0.00124 0.00032 2.11093 A5 2.06536 -0.00002 0.00000 0.00325 0.00243 2.06779 A6 2.10658 0.00014 0.00000 -0.00194 -0.00270 2.10388 A7 2.12895 -0.00012 0.00000 -0.00052 -0.00195 2.12701 A8 2.11608 -0.00007 0.00000 0.00294 0.00368 2.11975 A9 1.16936 0.00013 0.00000 0.04670 0.04744 1.21680 A10 2.03806 0.00019 0.00000 -0.00240 -0.00171 2.03635 A11 1.32390 -0.00044 0.00000 -0.02102 -0.02379 1.30012 A12 2.27544 0.00012 0.00000 -0.03144 -0.03047 2.24498 A13 1.96497 0.00009 0.00000 -0.00194 -0.00158 1.96340 A14 1.88190 0.00006 0.00000 -0.00083 -0.00105 1.88085 A15 1.91855 -0.00007 0.00000 0.00087 0.00084 1.91939 A16 1.91920 -0.00009 0.00000 -0.00386 -0.00440 1.91480 A17 1.90909 0.00001 0.00000 0.00442 0.00474 1.91383 A18 1.86748 -0.00001 0.00000 0.00140 0.00146 1.86894 A19 1.96315 0.00020 0.00000 -0.00395 -0.00356 1.95959 A20 1.91534 0.00014 0.00000 -0.00345 -0.00401 1.91133 A21 1.90796 -0.00025 0.00000 0.00057 0.00091 1.90886 A22 1.92653 -0.00016 0.00000 0.00228 0.00226 1.92880 A23 1.88282 -0.00006 0.00000 0.00199 0.00176 1.88458 A24 1.86509 0.00012 0.00000 0.00303 0.00308 1.86817 A25 1.96492 0.00017 0.00000 -0.00428 -0.00458 1.96033 A26 1.95255 0.00033 0.00000 -0.01285 -0.01240 1.94015 A27 1.94917 -0.00009 0.00000 0.00685 0.00614 1.95531 A28 1.91491 0.00014 0.00000 -0.00400 -0.00411 1.91081 A29 1.89221 0.00003 0.00000 0.00383 0.00331 1.89552 A30 1.78073 -0.00066 0.00000 0.01229 0.01338 1.79411 A31 1.31398 0.00009 0.00000 0.06570 0.06644 1.38042 A32 1.05414 0.00022 0.00000 -0.03301 -0.03216 1.02198 A33 2.61247 -0.00123 0.00000 -0.06875 -0.07199 2.54048 A34 2.21810 -0.00008 0.00000 -0.00213 -0.00329 2.21481 A35 1.91858 0.00003 0.00000 0.00182 0.00736 1.92595 A36 2.14613 0.00006 0.00000 0.00037 -0.00401 2.14211 A37 2.08831 -0.00024 0.00000 -0.00212 -0.00554 2.08277 A38 1.87716 -0.00057 0.00000 0.00946 0.01510 1.89227 A39 1.75116 0.00008 0.00000 0.02134 0.02033 1.77148 A40 1.80089 0.00026 0.00000 -0.00330 -0.00586 1.79504 A41 1.99575 0.00011 0.00000 -0.01151 -0.00963 1.98612 A42 1.95227 0.00034 0.00000 -0.01458 -0.01489 1.93739 A43 1.92520 -0.00058 0.00000 -0.00057 -0.00082 1.92438 A44 2.29873 -0.00020 0.00000 -0.00977 -0.00965 2.28908 A45 2.05909 0.00078 0.00000 0.01046 0.01057 2.06966 A46 1.87920 0.00080 0.00000 0.00432 0.00502 1.88422 A47 1.89917 -0.00051 0.00000 -0.00160 -0.00533 1.89384 A48 2.39841 0.00014 0.00000 0.00046 0.00231 2.40072 A49 1.98552 0.00038 0.00000 0.00125 0.00310 1.98862 D1 -0.00180 -0.00005 0.00000 -0.00530 -0.00569 -0.00749 D2 3.10165 0.00008 0.00000 -0.00330 -0.00431 3.09734 D3 -3.03763 -0.00028 0.00000 -0.00626 -0.00588 -3.04351 D4 0.06582 -0.00015 0.00000 -0.00426 -0.00450 0.06132 D5 0.46516 -0.00028 0.00000 0.02126 0.02150 0.48666 D6 2.63115 0.00030 0.00000 0.00273 0.00328 2.63443 D7 -1.66838 -0.00037 0.00000 0.01431 0.01597 -1.65240 D8 -2.78255 -0.00006 0.00000 0.02270 0.02216 -2.76039 D9 -0.61656 0.00052 0.00000 0.00417 0.00394 -0.61262 D10 1.36710 -0.00015 0.00000 0.01575 0.01663 1.38374 D11 -0.08055 0.00057 0.00000 -0.00694 -0.00694 -0.08749 D12 3.04583 0.00036 0.00000 -0.00509 -0.00537 3.04046 D13 0.87392 0.00015 0.00000 0.01135 0.00847 0.88238 D14 3.10009 0.00045 0.00000 -0.00910 -0.00846 3.09163 D15 -0.05672 0.00024 0.00000 -0.00725 -0.00689 -0.06361 D16 -2.22863 0.00003 0.00000 0.00919 0.00695 -2.22169 D17 -0.31322 -0.00022 0.00000 0.00331 0.00377 -0.30945 D18 1.80694 -0.00023 0.00000 -0.00332 -0.00344 1.80350 D19 -2.44629 -0.00024 0.00000 -0.00166 -0.00183 -2.44812 D20 2.84295 -0.00002 0.00000 0.00150 0.00222 2.84517 D21 -1.32008 -0.00003 0.00000 -0.00513 -0.00498 -1.32506 D22 0.70988 -0.00004 0.00000 -0.00347 -0.00338 0.70650 D23 -1.19934 -0.00006 0.00000 -0.04333 -0.04227 -1.24160 D24 0.92082 -0.00007 0.00000 -0.04996 -0.04947 0.87135 D25 2.95078 -0.00008 0.00000 -0.04829 -0.04787 2.90292 D26 -1.61306 -0.00014 0.00000 0.10756 0.10737 -1.50569 D27 2.05162 0.00049 0.00000 0.16636 0.16777 2.21938 D28 0.20936 -0.00012 0.00000 0.21118 0.20814 0.41750 D29 0.73361 -0.00002 0.00000 0.08863 0.08842 0.82203 D30 -1.88489 0.00060 0.00000 0.14743 0.14882 -1.73608 D31 2.55603 -0.00001 0.00000 0.19225 0.18919 2.74523 D32 2.71097 -0.00012 0.00000 0.06541 0.06584 2.77681 D33 0.09246 0.00051 0.00000 0.12421 0.12624 0.21870 D34 -1.74980 -0.00011 0.00000 0.16903 0.16661 -1.58319 D35 0.75630 -0.00004 0.00000 0.01391 0.01366 0.76996 D36 2.90822 -0.00001 0.00000 0.01155 0.01118 2.91940 D37 -1.33476 0.00007 0.00000 0.01355 0.01312 -1.32164 D38 -1.34249 -0.00012 0.00000 0.01893 0.01905 -1.32344 D39 0.80942 -0.00008 0.00000 0.01657 0.01657 0.82599 D40 2.84963 0.00000 0.00000 0.01857 0.01851 2.86814 D41 2.89470 -0.00007 0.00000 0.01687 0.01706 2.91176 D42 -1.23657 -0.00003 0.00000 0.01452 0.01458 -1.22199 D43 0.80364 0.00005 0.00000 0.01651 0.01652 0.82016 D44 -0.83512 0.00051 0.00000 -0.02498 -0.02497 -0.86009 D45 -3.02176 -0.00015 0.00000 -0.00198 -0.00250 -3.02426 D46 1.33023 0.00053 0.00000 -0.01635 -0.01783 1.31240 D47 -2.98077 0.00031 0.00000 -0.01937 -0.01891 -2.99968 D48 1.11578 -0.00036 0.00000 0.00363 0.00355 1.11933 D49 -0.81542 0.00032 0.00000 -0.01074 -0.01178 -0.82719 D50 1.27046 0.00028 0.00000 -0.02538 -0.02487 1.24559 D51 -0.91618 -0.00038 0.00000 -0.00238 -0.00240 -0.91858 D52 -2.84737 0.00030 0.00000 -0.01675 -0.01773 -2.86510 D53 0.27365 0.00037 0.00000 0.14857 0.14729 0.42094 D54 -1.76988 0.00064 0.00000 0.14673 0.14654 -1.62334 D55 2.47059 0.00043 0.00000 0.14989 0.14803 2.61862 D56 -1.90108 0.00020 0.00000 0.14664 0.14655 -1.75453 D57 2.33857 0.00046 0.00000 0.14480 0.14581 2.48438 D58 0.29586 0.00026 0.00000 0.14796 0.14729 0.44315 D59 2.36183 0.00033 0.00000 0.14381 0.14344 2.50527 D60 0.31829 0.00060 0.00000 0.14197 0.14270 0.46099 D61 -1.72442 0.00039 0.00000 0.14514 0.14419 -1.58023 D62 0.56493 -0.00062 0.00000 -0.08009 -0.08314 0.48178 D63 2.64756 -0.00129 0.00000 -0.07171 -0.07149 2.57607 D64 -1.51129 -0.00063 0.00000 -0.09827 -0.09869 -1.60998 D65 1.14071 0.00013 0.00000 -0.02712 -0.03064 1.11007 D66 -3.05984 -0.00054 0.00000 -0.01874 -0.01899 -3.07883 D67 -0.93550 0.00012 0.00000 -0.04529 -0.04619 -0.98169 D68 -2.02979 0.00066 0.00000 -0.02433 -0.02820 -2.05799 D69 0.05284 -0.00001 0.00000 -0.01595 -0.01655 0.03630 D70 2.17718 0.00065 0.00000 -0.04251 -0.04375 2.13343 D71 -1.71170 0.00036 0.00000 -0.09802 -0.09541 -1.80711 D72 1.44536 0.00029 0.00000 -0.10838 -0.10649 1.33886 D73 -0.05607 -0.00002 0.00000 0.00455 0.00477 -0.05130 D74 3.10099 -0.00009 0.00000 -0.00581 -0.00632 3.09468 D75 3.05804 0.00048 0.00000 0.00715 0.00710 3.06513 D76 -0.06809 0.00041 0.00000 -0.00322 -0.00399 -0.07208 D77 2.18999 -0.00034 0.00000 0.02382 0.02222 2.21222 D78 -0.93143 -0.00046 0.00000 0.01621 0.01464 -0.91679 D79 -0.03312 0.00009 0.00000 0.02315 0.02406 -0.00906 D80 3.12864 -0.00002 0.00000 0.01555 0.01648 -3.13806 D81 -2.18651 -0.00039 0.00000 0.04709 0.04703 -2.13948 D82 0.97525 -0.00050 0.00000 0.03948 0.03945 1.01470 D83 0.00045 -0.00012 0.00000 -0.02086 -0.02173 -0.02128 D84 3.12500 -0.00003 0.00000 -0.01468 -0.01547 3.10953 D85 0.03305 0.00010 0.00000 0.01066 0.01095 0.04400 D86 -3.11997 0.00015 0.00000 0.01832 0.01915 -3.10083 Item Value Threshold Converged? Maximum Force 0.003110 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.421438 0.001800 NO RMS Displacement 0.093179 0.001200 NO Predicted change in Energy=-1.409271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539091 0.195349 -1.122663 2 6 0 2.348782 -0.943544 -0.918063 3 6 0 2.694398 -1.343542 0.343713 4 6 0 2.334959 -0.552668 1.538498 5 6 0 1.961363 0.878772 1.196807 6 6 0 1.046816 0.962135 -0.014559 7 1 0 3.245804 -2.281963 0.518881 8 1 0 2.668729 -1.526124 -1.797970 9 1 0 1.198852 0.441479 -2.142393 10 1 0 1.462978 -1.064195 2.040580 11 1 0 3.186435 -0.556301 2.271579 12 1 0 1.480235 1.362705 2.086314 13 1 0 2.893573 1.462794 0.968377 14 1 0 0.899158 2.044654 -0.301296 15 6 0 -0.897949 -0.829082 0.124374 16 6 0 -0.451793 0.499165 0.432056 17 6 0 -1.470058 1.379686 -0.302580 18 8 0 -2.390604 0.593163 -0.968028 19 1 0 -0.482072 -1.756635 0.495832 20 1 0 -0.439101 0.729745 1.531261 21 6 0 -2.037379 -0.783480 -0.749973 22 8 0 -2.761456 -1.580713 -1.333164 23 8 0 -1.569498 2.597076 -0.387692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412281 0.000000 3 C 2.419334 1.368038 0.000000 4 C 2.876580 2.487503 1.477224 0.000000 5 C 2.454654 2.818441 2.490741 1.518337 0.000000 6 C 1.434639 2.478517 2.856402 2.523078 1.520117 7 H 3.427041 2.158894 1.102436 2.204477 3.478450 8 H 2.166931 1.102724 2.149605 3.491567 3.905455 9 H 1.102811 2.177065 3.406418 3.978445 3.452956 10 H 3.405636 3.090757 2.115134 1.128760 2.176112 11 H 3.847025 3.320457 2.139747 1.123580 2.171491 12 H 3.415219 3.885800 3.440149 2.167788 1.121115 13 H 2.795261 3.105788 2.881908 2.167757 1.123511 14 H 2.122284 3.378038 3.888290 3.491769 2.175288 15 C 2.922965 3.411897 3.635621 3.539470 3.498935 16 C 2.544224 3.427456 3.647176 3.177507 2.559740 17 C 3.336191 4.512179 5.017605 4.647764 3.778059 18 O 3.952805 4.982544 5.597207 5.470516 4.869055 19 H 3.242664 3.267101 3.206828 3.236102 3.661572 20 H 3.352930 4.070796 3.940508 3.056148 2.428229 21 C 3.726679 4.392298 4.888714 4.940416 4.747944 22 O 4.657618 5.166510 5.712662 5.939425 5.895324 23 O 3.996473 5.307561 5.851857 5.373628 4.234405 6 7 8 9 10 6 C 0.000000 7 H 3.955284 0.000000 8 H 3.464475 2.504417 0.000000 9 H 2.195877 4.323139 2.480046 0.000000 10 H 2.915956 2.641401 4.049899 4.453547 0.000000 11 H 3.479949 2.460362 4.215424 4.942591 1.811525 12 H 2.182195 4.342543 4.984527 4.337026 2.427392 13 H 2.151124 3.788049 4.078830 3.686740 3.095464 14 H 1.129544 4.989895 4.256979 2.459598 3.932839 15 C 2.647616 4.408763 4.111261 3.339031 3.049771 16 C 1.630839 4.627573 4.337334 3.058716 2.949202 17 C 2.567482 6.026759 5.273470 3.374644 4.479470 18 O 3.586237 6.499718 5.547705 3.779726 5.162233 19 H 3.160649 3.764779 3.904127 3.823276 2.578553 20 H 2.156737 4.865575 5.082453 4.032582 2.663743 21 C 3.619428 5.636263 4.878244 3.729952 4.485363 22 O 4.765263 6.325266 5.450315 4.519751 5.430910 23 O 3.107629 6.914768 6.078834 3.922924 5.338288 11 12 13 14 15 11 H 0.000000 12 H 2.574496 0.000000 13 H 2.420919 1.804806 0.000000 14 H 4.314660 2.550174 2.434815 0.000000 15 C 4.622455 3.782710 4.510064 3.416013 0.000000 16 C 4.211242 2.686075 3.522455 2.179773 1.434561 17 C 5.661914 3.796226 4.545714 2.460766 2.321261 18 O 6.551311 4.990450 5.694598 3.657033 2.333268 19 H 4.248767 4.013796 4.688603 4.122258 1.082262 20 H 3.917460 2.095846 3.458455 2.622630 2.149375 21 C 6.039008 5.002423 5.684431 4.101573 1.436963 22 O 7.030007 6.192615 6.821977 5.254344 2.482342 23 O 6.295586 4.116460 4.800470 2.531184 3.528703 16 17 18 19 20 16 C 0.000000 17 C 1.533581 0.000000 18 O 2.393336 1.381609 0.000000 19 H 2.256905 3.383798 3.362578 0.000000 20 H 1.123200 2.201879 3.173872 2.693704 0.000000 21 C 2.357214 2.280636 1.437867 2.217666 3.169917 22 O 3.574415 3.390247 2.235306 2.927758 4.351607 23 O 2.514454 1.224406 2.242024 4.573610 2.906390 21 22 23 21 C 0.000000 22 O 1.224736 0.000000 23 O 3.431956 4.446189 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.133155 0.069499 -1.383361 2 6 0 -2.115802 1.060634 -1.167503 3 6 0 -2.844318 1.088690 -0.009917 4 6 0 -2.720305 0.032550 1.015452 5 6 0 -2.075434 -1.230602 0.473295 6 6 0 -0.862271 -0.932201 -0.392700 7 1 0 -3.545569 1.910781 0.208664 8 1 0 -2.259745 1.835142 -1.939135 9 1 0 -0.496930 0.124806 -2.282445 10 1 0 -2.097152 0.445228 1.861310 11 1 0 -3.731841 -0.211529 1.439307 12 1 0 -1.794132 -1.902777 1.325321 13 1 0 -2.820781 -1.789483 -0.154707 14 1 0 -0.495272 -1.888277 -0.869250 15 6 0 0.706547 0.874555 0.740575 16 6 0 0.379341 -0.512684 0.577887 17 6 0 1.670055 -1.101463 -0.004581 18 8 0 2.620803 -0.110917 -0.158651 19 1 0 0.082205 1.642417 1.178610 20 1 0 0.098493 -1.027442 1.535868 21 6 0 2.036601 1.133641 0.262356 22 8 0 2.776339 2.100459 0.128084 23 8 0 1.954504 -2.243864 -0.341002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3934975 0.6027999 0.4959616 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.3399051331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999614 0.027280 0.002782 -0.004350 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) = -0.276423298540E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000806955 -0.002506461 0.000463913 2 6 -0.000233329 0.000618003 0.002622899 3 6 -0.001589073 0.002086290 -0.003949930 4 6 -0.000336819 0.000373842 -0.000540709 5 6 0.001270217 -0.001593828 0.002207943 6 6 0.000367757 0.000424535 -0.001774391 7 1 0.000185940 0.000274098 -0.000992563 8 1 -0.000475420 -0.000362327 0.000098529 9 1 0.000555381 0.000296776 0.000013196 10 1 -0.000242424 -0.000031407 0.000088664 11 1 -0.000096774 0.000033445 0.000053140 12 1 -0.000130201 0.000129980 -0.000112021 13 1 0.000221458 -0.000014463 0.000361206 14 1 -0.001252690 0.000038759 0.000728391 15 6 0.000886166 -0.005218157 0.002803387 16 6 -0.002101670 0.002141826 -0.000161622 17 6 0.000253140 -0.000148984 -0.001156443 18 8 0.000376222 0.002431873 -0.000938749 19 1 0.000535946 -0.000046388 0.001193419 20 1 0.000465693 0.000797138 -0.000258059 21 6 0.001514774 0.001240377 -0.001349722 22 8 -0.000076085 0.001117338 0.000836784 23 8 -0.000905162 -0.002082267 -0.000237263 ------------------------------------------------------------------- Cartesian Forces: Max 0.005218157 RMS 0.001334966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003408205 RMS 0.000640273 Search for a saddle point. Step number 77 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 56 58 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00934 -0.00144 0.00291 0.00625 0.00802 Eigenvalues --- 0.01076 0.01382 0.01639 0.01905 0.01985 Eigenvalues --- 0.02433 0.02580 0.03058 0.03180 0.03295 Eigenvalues --- 0.03610 0.03779 0.03957 0.04073 0.04329 Eigenvalues --- 0.04589 0.04990 0.05619 0.05720 0.06085 Eigenvalues --- 0.06458 0.06725 0.06784 0.07328 0.08418 Eigenvalues --- 0.09613 0.09827 0.10090 0.11079 0.12344 Eigenvalues --- 0.13139 0.14207 0.14855 0.19952 0.22258 Eigenvalues --- 0.25632 0.27141 0.29454 0.30997 0.34184 Eigenvalues --- 0.35301 0.37771 0.38525 0.39598 0.39621 Eigenvalues --- 0.39674 0.40112 0.40269 0.40649 0.41293 Eigenvalues --- 0.43277 0.44095 0.45856 0.51658 0.57913 Eigenvalues --- 0.62494 0.93185 0.94315 Eigenvectors required to have negative eigenvalues: R16 D81 D82 D70 D51 1 -0.42131 0.28061 0.27711 -0.27184 0.19298 D48 D9 D67 D45 D6 1 0.19121 -0.18326 -0.18293 0.17282 -0.16357 RFO step: Lambda0=2.988169428D-04 Lambda=-3.28774920D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.09056497 RMS(Int)= 0.00479381 Iteration 2 RMS(Cart)= 0.00712689 RMS(Int)= 0.00118115 Iteration 3 RMS(Cart)= 0.00001862 RMS(Int)= 0.00118107 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00118107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66883 -0.00184 0.00000 -0.01299 -0.01227 2.65656 R2 2.71108 0.00054 0.00000 0.01747 0.01671 2.72778 R3 2.08401 -0.00012 0.00000 0.00005 0.00005 2.08406 R4 2.58522 -0.00341 0.00000 0.00041 0.00192 2.58714 R5 2.08385 -0.00003 0.00000 0.00105 0.00105 2.08490 R6 2.79155 0.00066 0.00000 -0.00407 -0.00475 2.78680 R7 2.08330 -0.00030 0.00000 0.00085 0.00085 2.08415 R8 6.87033 -0.00151 0.00000 -0.23709 -0.23815 6.63218 R9 2.86924 -0.00078 0.00000 -0.00091 -0.00027 2.86897 R10 2.13305 0.00024 0.00000 0.00178 0.00178 2.13482 R11 2.12326 -0.00004 0.00000 0.00108 0.00108 2.12434 R12 2.87260 0.00171 0.00000 0.02247 0.02364 2.89625 R13 2.11860 0.00002 0.00000 0.00031 0.00031 2.11891 R14 2.12313 0.00010 0.00000 -0.00120 -0.00120 2.12193 R15 2.13453 0.00002 0.00000 0.00566 0.00566 2.14019 R16 3.08184 -0.00014 0.00000 -0.09718 -0.09715 2.98469 R17 2.71093 0.00048 0.00000 0.02215 0.02079 2.73171 R18 2.04518 0.00066 0.00000 -0.00122 -0.00122 2.04396 R19 2.71547 0.00031 0.00000 -0.00247 -0.00346 2.71200 R20 2.89805 0.00027 0.00000 0.00002 0.00029 2.89834 R21 2.12254 -0.00008 0.00000 0.00829 0.00829 2.13083 R22 2.61086 -0.00174 0.00000 -0.00769 -0.00627 2.60459 R23 2.31379 -0.00198 0.00000 -0.00181 -0.00181 2.31199 R24 2.71718 0.00079 0.00000 0.00491 0.00559 2.72276 R25 2.31442 -0.00108 0.00000 0.00109 0.00109 2.31551 A1 2.11279 0.00068 0.00000 0.00035 -0.00083 2.11196 A2 2.08383 -0.00039 0.00000 0.00512 0.00565 2.08947 A3 2.08180 -0.00027 0.00000 -0.00544 -0.00488 2.07692 A4 2.11093 0.00036 0.00000 -0.00090 0.00032 2.11124 A5 2.06779 -0.00011 0.00000 0.00445 0.00373 2.07152 A6 2.10388 -0.00025 0.00000 -0.00402 -0.00464 2.09924 A7 2.12701 0.00030 0.00000 0.00738 0.00604 2.13304 A8 2.11975 -0.00032 0.00000 -0.00582 -0.00508 2.11468 A9 1.21680 0.00020 0.00000 0.05597 0.05678 1.27358 A10 2.03635 0.00001 0.00000 -0.00143 -0.00089 2.03546 A11 1.30012 -0.00003 0.00000 -0.01157 -0.01433 1.28579 A12 2.24498 -0.00010 0.00000 -0.04233 -0.04102 2.20395 A13 1.96340 0.00023 0.00000 0.00417 0.00432 1.96771 A14 1.88085 -0.00017 0.00000 -0.00043 -0.00063 1.88022 A15 1.91939 0.00013 0.00000 -0.00181 -0.00169 1.91770 A16 1.91480 0.00018 0.00000 0.00012 -0.00040 1.91440 A17 1.91383 -0.00041 0.00000 -0.00329 -0.00286 1.91097 A18 1.86894 0.00003 0.00000 0.00116 0.00118 1.87013 A19 1.95959 -0.00075 0.00000 -0.00179 -0.00174 1.95784 A20 1.91133 0.00065 0.00000 -0.00083 -0.00151 1.90983 A21 1.90886 -0.00026 0.00000 0.00491 0.00553 1.91439 A22 1.92880 0.00008 0.00000 -0.00624 -0.00607 1.92273 A23 1.88458 0.00047 0.00000 0.00557 0.00536 1.88994 A24 1.86817 -0.00017 0.00000 -0.00140 -0.00137 1.86680 A25 1.96033 -0.00072 0.00000 -0.01115 -0.01092 1.94942 A26 1.94015 0.00050 0.00000 -0.02205 -0.02202 1.91813 A27 1.95531 0.00024 0.00000 0.01404 0.01294 1.96825 A28 1.91081 0.00062 0.00000 -0.01173 -0.01247 1.89833 A29 1.89552 0.00024 0.00000 0.00798 0.00723 1.90275 A30 1.79411 -0.00086 0.00000 0.02604 0.02763 1.82173 A31 1.38042 0.00067 0.00000 0.05477 0.05366 1.43408 A32 1.02198 0.00029 0.00000 0.00700 0.01106 1.03304 A33 2.54048 -0.00119 0.00000 -0.06301 -0.06466 2.47581 A34 2.21481 0.00057 0.00000 0.00167 -0.00153 2.21328 A35 1.92595 -0.00104 0.00000 -0.01622 -0.01326 1.91269 A36 2.14211 0.00048 0.00000 0.01351 0.01285 2.15497 A37 2.08277 -0.00068 0.00000 0.00772 0.00383 2.08660 A38 1.89227 0.00014 0.00000 0.01927 0.02351 1.91578 A39 1.77148 -0.00011 0.00000 0.02574 0.02546 1.79695 A40 1.79504 0.00014 0.00000 0.00367 0.00225 1.79728 A41 1.98612 0.00027 0.00000 -0.03259 -0.03110 1.95501 A42 1.93739 0.00029 0.00000 -0.02574 -0.02656 1.91083 A43 1.92438 0.00073 0.00000 0.00477 0.00463 1.92901 A44 2.28908 0.00090 0.00000 0.00482 0.00488 2.29396 A45 2.06966 -0.00163 0.00000 -0.00970 -0.00968 2.05998 A46 1.88422 -0.00058 0.00000 -0.00602 -0.00559 1.87864 A47 1.89384 0.00074 0.00000 0.01439 0.01240 1.90623 A48 2.40072 0.00029 0.00000 0.00079 0.00178 2.40250 A49 1.98862 -0.00103 0.00000 -0.01516 -0.01417 1.97445 D1 -0.00749 -0.00014 0.00000 -0.00617 -0.00663 -0.01412 D2 3.09734 -0.00022 0.00000 -0.02073 -0.02203 3.07531 D3 -3.04351 -0.00025 0.00000 -0.00613 -0.00559 -3.04909 D4 0.06132 -0.00034 0.00000 -0.02069 -0.02099 0.04033 D5 0.48666 -0.00015 0.00000 0.02549 0.02579 0.51245 D6 2.63443 0.00050 0.00000 -0.01429 -0.01340 2.62103 D7 -1.65240 -0.00010 0.00000 0.01284 0.01483 -1.63757 D8 -2.76039 -0.00005 0.00000 0.02608 0.02539 -2.73500 D9 -0.61262 0.00061 0.00000 -0.01371 -0.01381 -0.62643 D10 1.38374 0.00000 0.00000 0.01343 0.01442 1.39816 D11 -0.08749 0.00016 0.00000 -0.03429 -0.03447 -0.12196 D12 3.04046 0.00005 0.00000 -0.02342 -0.02391 3.01655 D13 0.88238 0.00005 0.00000 -0.00134 -0.00463 0.87775 D14 3.09163 0.00025 0.00000 -0.01960 -0.01900 3.07263 D15 -0.06361 0.00014 0.00000 -0.00874 -0.00844 -0.07205 D16 -2.22169 0.00014 0.00000 0.01334 0.01084 -2.21085 D17 -0.30945 -0.00046 0.00000 0.04314 0.04368 -0.26577 D18 1.80350 -0.00021 0.00000 0.04561 0.04545 1.84895 D19 -2.44812 -0.00020 0.00000 0.04578 0.04559 -2.40253 D20 2.84517 -0.00035 0.00000 0.03281 0.03361 2.87878 D21 -1.32506 -0.00010 0.00000 0.03527 0.03537 -1.28969 D22 0.70650 -0.00009 0.00000 0.03544 0.03552 0.74202 D23 -1.24160 -0.00047 0.00000 -0.01946 -0.01821 -1.25981 D24 0.87135 -0.00022 0.00000 -0.01699 -0.01645 0.85490 D25 2.90292 -0.00021 0.00000 -0.01682 -0.01630 2.88661 D26 -1.50569 0.00048 0.00000 0.12637 0.12605 -1.37964 D27 2.21938 0.00079 0.00000 0.20919 0.20861 2.42800 D28 0.41750 -0.00079 0.00000 0.15754 0.15562 0.57312 D29 0.82203 0.00075 0.00000 0.10391 0.10429 0.92632 D30 -1.73608 0.00106 0.00000 0.18673 0.18685 -1.54922 D31 2.74523 -0.00052 0.00000 0.13509 0.13386 2.87908 D32 2.77681 0.00074 0.00000 0.09241 0.09308 2.86989 D33 0.21870 0.00105 0.00000 0.17523 0.17564 0.39434 D34 -1.58319 -0.00053 0.00000 0.12359 0.12265 -1.46054 D35 0.76996 -0.00013 0.00000 -0.02064 -0.02101 0.74896 D36 2.91940 -0.00007 0.00000 -0.03048 -0.03104 2.88836 D37 -1.32164 -0.00006 0.00000 -0.02981 -0.03037 -1.35201 D38 -1.32344 -0.00018 0.00000 -0.02291 -0.02275 -1.34619 D39 0.82599 -0.00013 0.00000 -0.03274 -0.03278 0.79322 D40 2.86814 -0.00011 0.00000 -0.03207 -0.03212 2.83603 D41 2.91176 -0.00009 0.00000 -0.02246 -0.02227 2.88949 D42 -1.22199 -0.00003 0.00000 -0.03229 -0.03230 -1.25429 D43 0.82016 -0.00002 0.00000 -0.03162 -0.03164 0.78852 D44 -0.86009 0.00069 0.00000 -0.01009 -0.01016 -0.87025 D45 -3.02426 0.00010 0.00000 0.03481 0.03395 -2.99032 D46 1.31240 0.00067 0.00000 0.00604 0.00413 1.31653 D47 -2.99968 0.00032 0.00000 -0.00323 -0.00264 -3.00232 D48 1.11933 -0.00027 0.00000 0.04167 0.04146 1.16079 D49 -0.82719 0.00030 0.00000 0.01290 0.01164 -0.81555 D50 1.24559 0.00021 0.00000 -0.00135 -0.00074 1.24485 D51 -0.91858 -0.00038 0.00000 0.04354 0.04336 -0.87522 D52 -2.86510 0.00019 0.00000 0.01478 0.01354 -2.85156 D53 0.42094 0.00028 0.00000 0.15822 0.15718 0.57812 D54 -1.62334 0.00042 0.00000 0.13280 0.13223 -1.49111 D55 2.61862 0.00009 0.00000 0.14185 0.13998 2.75860 D56 -1.75453 0.00086 0.00000 0.15704 0.15687 -1.59765 D57 2.48438 0.00101 0.00000 0.13162 0.13192 2.61630 D58 0.44315 0.00068 0.00000 0.14067 0.13968 0.58283 D59 2.50527 0.00048 0.00000 0.15441 0.15425 2.65952 D60 0.46099 0.00063 0.00000 0.12898 0.12930 0.59029 D61 -1.58023 0.00029 0.00000 0.13803 0.13706 -1.44318 D62 0.48178 -0.00109 0.00000 -0.09921 -0.10315 0.37863 D63 2.57607 -0.00120 0.00000 -0.06698 -0.06852 2.50756 D64 -1.60998 -0.00061 0.00000 -0.11272 -0.11422 -1.72419 D65 1.11007 -0.00030 0.00000 -0.00405 -0.00684 1.10323 D66 -3.07883 -0.00041 0.00000 0.02818 0.02780 -3.05103 D67 -0.98169 0.00018 0.00000 -0.01756 -0.01791 -0.99960 D68 -2.05799 0.00016 0.00000 -0.04811 -0.05096 -2.10896 D69 0.03630 0.00005 0.00000 -0.01587 -0.01632 0.01997 D70 2.13343 0.00064 0.00000 -0.06161 -0.06202 2.07141 D71 -1.80711 0.00106 0.00000 -0.02421 -0.02273 -1.82984 D72 1.33886 0.00098 0.00000 -0.02877 -0.02759 1.31127 D73 -0.05130 -0.00006 0.00000 0.01280 0.01292 -0.03837 D74 3.09468 -0.00014 0.00000 0.00824 0.00807 3.10274 D75 3.06513 0.00038 0.00000 -0.02927 -0.02966 3.03548 D76 -0.07208 0.00030 0.00000 -0.03382 -0.03451 -0.10659 D77 2.21222 -0.00069 0.00000 0.03544 0.03370 2.24591 D78 -0.91679 -0.00048 0.00000 0.04679 0.04531 -0.87148 D79 -0.00906 -0.00005 0.00000 0.01372 0.01460 0.00554 D80 -3.13806 0.00017 0.00000 0.02507 0.02621 -3.11186 D81 -2.13948 -0.00060 0.00000 0.06332 0.06266 -2.07682 D82 1.01470 -0.00038 0.00000 0.07467 0.07427 1.08896 D83 -0.02128 0.00001 0.00000 -0.00644 -0.00720 -0.02847 D84 3.10953 -0.00015 0.00000 -0.01607 -0.01695 3.09257 D85 0.04400 0.00005 0.00000 -0.00304 -0.00281 0.04119 D86 -3.10083 0.00011 0.00000 0.00035 0.00077 -3.10006 Item Value Threshold Converged? Maximum Force 0.003408 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.469982 0.001800 NO RMS Displacement 0.092306 0.001200 NO Predicted change in Energy=-2.140752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.545849 0.276694 -1.124820 2 6 0 2.317544 -0.886950 -0.961537 3 6 0 2.623936 -1.359656 0.286257 4 6 0 2.299811 -0.608220 1.513066 5 6 0 1.953078 0.843931 1.237491 6 6 0 1.038514 0.998838 0.017439 7 1 0 3.127312 -2.331731 0.420564 8 1 0 2.632342 -1.444147 -1.860237 9 1 0 1.237261 0.590637 -2.135990 10 1 0 1.424037 -1.121039 2.009311 11 1 0 3.163358 -0.657903 2.231077 12 1 0 1.466798 1.289746 2.144159 13 1 0 2.893338 1.428218 1.049414 14 1 0 0.947168 2.099785 -0.231998 15 6 0 -0.841274 -0.807374 0.218640 16 6 0 -0.427032 0.563687 0.414192 17 6 0 -1.445567 1.353160 -0.417466 18 8 0 -2.347880 0.499145 -1.014272 19 1 0 -0.429247 -1.683852 0.700219 20 1 0 -0.500066 0.877246 1.494837 21 6 0 -1.973483 -0.846942 -0.662346 22 8 0 -2.687563 -1.696497 -1.181714 23 8 0 -1.556969 2.551697 -0.636396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405789 0.000000 3 C 2.414756 1.369057 0.000000 4 C 2.882702 2.490314 1.474711 0.000000 5 C 2.463353 2.822146 2.492126 1.518193 0.000000 6 C 1.443480 2.480022 2.854526 2.531878 1.532629 7 H 3.419520 2.157155 1.102886 2.202001 3.482963 8 H 2.163931 1.103281 2.148173 3.491207 3.910578 9 H 1.102838 2.174768 3.404965 3.985208 3.457878 10 H 3.433842 3.111123 2.113198 1.129701 2.176396 11 H 3.840813 3.310686 2.136763 1.124153 2.169676 12 H 3.423265 3.886788 3.436582 2.166671 1.121278 13 H 2.805178 3.120170 2.902968 2.171250 1.122877 14 H 2.116415 3.366117 3.879159 3.494021 2.179088 15 C 2.945920 3.373023 3.509596 3.403178 3.401950 16 C 2.518567 3.395537 3.608880 3.164896 2.534025 17 C 3.256946 4.413061 4.941199 4.647776 3.814313 18 O 3.901645 4.867260 5.464931 5.405066 4.866986 19 H 3.327988 3.307770 3.098127 3.043922 3.514800 20 H 3.377726 4.133410 4.027875 3.169582 2.466830 21 C 3.723189 4.301630 4.722180 4.801088 4.678281 22 O 4.671027 5.074932 5.520907 5.772356 5.817377 23 O 3.878359 5.190554 5.799131 5.429550 4.329935 6 7 8 9 10 6 C 0.000000 7 H 3.951997 0.000000 8 H 3.469024 2.496969 0.000000 9 H 2.200768 4.318391 2.482466 0.000000 10 H 2.934291 2.625078 4.066669 4.488679 0.000000 11 H 3.487111 2.465959 4.199882 4.933555 1.813536 12 H 2.188834 4.340873 4.986768 4.342938 2.414932 13 H 2.165574 3.819347 4.096909 3.686587 3.094990 14 H 1.132540 4.981687 4.248580 2.446807 3.952794 15 C 2.614668 4.256068 4.097954 3.437881 2.904569 16 C 1.579429 4.584413 4.308618 3.045328 2.968023 17 C 2.546634 5.932280 5.151297 3.276023 4.499504 18 O 3.575163 6.328534 5.412454 3.757640 5.098471 19 H 3.133263 3.625888 3.998340 3.999328 2.337764 20 H 2.136520 4.960793 5.143672 4.035263 2.821347 21 C 3.597379 5.421753 4.796376 3.814070 4.330822 22 O 4.752521 6.064948 5.368935 4.641752 5.236320 23 O 3.094414 6.848906 5.917337 3.728573 5.419884 11 12 13 14 15 11 H 0.000000 12 H 2.584416 0.000000 13 H 2.412703 1.803513 0.000000 14 H 4.310810 2.563650 2.424994 0.000000 15 C 4.484341 3.665069 4.431183 3.442844 0.000000 16 C 4.205264 2.665810 3.489381 2.159997 1.445560 17 C 5.683427 3.879151 4.580772 2.513370 2.331889 18 O 6.499599 5.015228 5.708971 3.745844 2.344552 19 H 4.037685 3.810804 4.565795 4.132730 1.081619 20 H 4.039728 2.111949 3.466578 2.563405 2.140804 21 C 5.898708 4.927214 5.638477 4.171163 1.435130 22 O 6.852670 6.102278 6.774085 5.340879 2.481998 23 O 6.387911 4.297344 4.889722 2.576521 3.539302 16 17 18 19 20 16 C 0.000000 17 C 1.533733 0.000000 18 O 2.394647 1.378292 0.000000 19 H 2.265667 3.391986 3.374331 0.000000 20 H 1.127585 2.185720 3.138950 2.682471 0.000000 21 C 2.353788 2.275766 1.440825 2.222986 3.130051 22 O 3.572862 3.380390 2.228063 2.939698 4.309666 23 O 2.516481 1.223450 2.231883 4.582376 2.909121 21 22 23 21 C 0.000000 22 O 1.225315 0.000000 23 O 3.424165 4.429759 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111510 -0.151842 -1.394319 2 6 0 -2.043999 0.896246 -1.303671 3 6 0 -2.746484 1.116217 -0.149356 4 6 0 -2.682598 0.192011 0.998048 5 6 0 -2.084960 -1.155257 0.633896 6 6 0 -0.853581 -1.017123 -0.268088 7 1 0 -3.390512 2.004016 -0.033605 8 1 0 -2.165258 1.573366 -2.166244 9 1 0 -0.493974 -0.257215 -2.301952 10 1 0 -2.055851 0.682115 1.800051 11 1 0 -3.711221 0.042645 1.426233 12 1 0 -1.817474 -1.710070 1.570860 13 1 0 -2.849833 -1.774732 0.093459 14 1 0 -0.552287 -2.045913 -0.633412 15 6 0 0.640619 0.877864 0.738330 16 6 0 0.372105 -0.536198 0.604265 17 6 0 1.677120 -1.079684 0.009373 18 8 0 2.589976 -0.061683 -0.163992 19 1 0 -0.001093 1.618903 1.195457 20 1 0 0.180534 -1.026436 1.601468 21 6 0 1.958611 1.165868 0.248890 22 8 0 2.671374 2.150125 0.092030 23 8 0 2.001778 -2.207853 -0.335104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3744380 0.6181743 0.5107093 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.7133293322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999416 0.033880 0.002770 -0.003601 Ang= 3.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.289672534551E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000733114 -0.002605963 -0.000936279 2 6 -0.001495200 0.000813816 -0.000441555 3 6 -0.000583169 0.000564040 -0.001286330 4 6 -0.000569334 0.001628938 -0.000286196 5 6 -0.002180114 -0.001158913 -0.002060892 6 6 0.011321120 0.002913149 0.002212877 7 1 0.000245654 0.000161553 -0.000829887 8 1 -0.000359029 -0.000141180 0.000001270 9 1 0.000737246 0.000479191 0.000025098 10 1 -0.000027886 0.000151429 0.000229311 11 1 -0.000252058 -0.000284710 0.000184862 12 1 -0.000190348 0.000035442 -0.000413018 13 1 -0.000108548 -0.000560394 -0.000313714 14 1 -0.001522806 -0.000264161 0.001092020 15 6 -0.001130330 -0.000787325 0.001185322 16 6 -0.008393352 0.000103773 0.003955869 17 6 0.000871231 -0.001609660 -0.002739936 18 8 0.002207993 -0.001666211 0.000881447 19 1 0.000224826 0.000188768 0.000364121 20 1 0.000451852 0.001103199 -0.000062765 21 6 0.000044789 -0.000774799 -0.002406834 22 8 -0.000078328 -0.000590398 0.000777770 23 8 0.000052676 0.002300417 0.000867437 ------------------------------------------------------------------- Cartesian Forces: Max 0.011321120 RMS 0.002079831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006149431 RMS 0.000865408 Search for a saddle point. Step number 78 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 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01070 0.00180 0.00301 0.00654 0.00855 Eigenvalues --- 0.01077 0.01384 0.01646 0.01913 0.01995 Eigenvalues --- 0.02467 0.02595 0.03060 0.03187 0.03306 Eigenvalues --- 0.03641 0.03775 0.03955 0.04055 0.04337 Eigenvalues --- 0.04596 0.04982 0.05629 0.05674 0.06095 Eigenvalues --- 0.06458 0.06732 0.06787 0.07392 0.08443 Eigenvalues --- 0.09615 0.09827 0.10106 0.11095 0.12480 Eigenvalues --- 0.13327 0.14227 0.14945 0.20145 0.22330 Eigenvalues --- 0.25678 0.27229 0.29475 0.31040 0.34229 Eigenvalues --- 0.35426 0.37781 0.38513 0.39601 0.39627 Eigenvalues --- 0.39675 0.40135 0.40280 0.40658 0.41378 Eigenvalues --- 0.43288 0.44111 0.45872 0.51734 0.58011 Eigenvalues --- 0.62832 0.93197 0.94337 Eigenvectors required to have negative eigenvalues: R16 R8 D81 D82 A33 1 0.33491 -0.22934 -0.20634 -0.20081 -0.20041 D70 D60 D27 D57 D30 1 0.19839 0.18142 0.17612 0.16839 0.16250 RFO step: Lambda0=2.695036577D-03 Lambda=-9.27909133D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06202917 RMS(Int)= 0.00193241 Iteration 2 RMS(Cart)= 0.00199293 RMS(Int)= 0.00058101 Iteration 3 RMS(Cart)= 0.00000556 RMS(Int)= 0.00058100 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65656 -0.00241 0.00000 -0.00680 -0.00619 2.65036 R2 2.72778 0.00151 0.00000 0.01350 0.01337 2.74115 R3 2.08406 -0.00009 0.00000 0.00065 0.00065 2.08471 R4 2.58714 -0.00066 0.00000 -0.00336 -0.00260 2.58454 R5 2.08490 -0.00003 0.00000 0.00009 0.00009 2.08499 R6 2.78680 0.00072 0.00000 0.00069 0.00073 2.78753 R7 2.08415 -0.00013 0.00000 0.00071 0.00071 2.08486 R8 6.63218 -0.00023 0.00000 0.20835 0.20709 6.83927 R9 2.86897 -0.00119 0.00000 -0.00780 -0.00712 2.86185 R10 2.13482 0.00005 0.00000 -0.00006 -0.00006 2.13477 R11 2.12434 -0.00006 0.00000 0.00121 0.00121 2.12555 R12 2.89625 -0.00429 0.00000 -0.01481 -0.01417 2.88208 R13 2.11891 -0.00024 0.00000 0.00161 0.00161 2.12051 R14 2.12193 -0.00033 0.00000 -0.00020 -0.00020 2.12174 R15 2.14019 -0.00037 0.00000 0.00461 0.00461 2.14480 R16 2.98469 0.00615 0.00000 -0.04834 -0.04773 2.93696 R17 2.73171 0.00113 0.00000 0.01538 0.01425 2.74597 R18 2.04396 0.00009 0.00000 -0.00143 -0.00143 2.04253 R19 2.71200 -0.00057 0.00000 -0.00693 -0.00768 2.70432 R20 2.89834 -0.00070 0.00000 0.00368 0.00389 2.90222 R21 2.13083 0.00022 0.00000 0.00387 0.00387 2.13470 R22 2.60459 0.00057 0.00000 -0.00743 -0.00634 2.59825 R23 2.31199 0.00209 0.00000 0.00320 0.00320 2.31519 R24 2.72276 -0.00047 0.00000 -0.00050 0.00001 2.72278 R25 2.31551 0.00013 0.00000 0.00124 0.00124 2.31675 A1 2.11196 0.00028 0.00000 0.00907 0.00880 2.12076 A2 2.08947 -0.00016 0.00000 -0.00015 -0.00002 2.08945 A3 2.07692 -0.00009 0.00000 -0.00911 -0.00899 2.06792 A4 2.11124 -0.00069 0.00000 -0.00716 -0.00650 2.10474 A5 2.07152 0.00031 0.00000 0.00462 0.00426 2.07578 A6 2.09924 0.00040 0.00000 0.00264 0.00232 2.10156 A7 2.13304 0.00019 0.00000 0.00302 0.00227 2.13531 A8 2.11468 -0.00044 0.00000 -0.01084 -0.01017 2.10451 A9 1.27358 0.00079 0.00000 -0.03589 -0.03574 1.23784 A10 2.03546 0.00025 0.00000 0.00782 0.00789 2.04335 A11 1.28579 -0.00014 0.00000 0.01125 0.01030 1.29609 A12 2.20395 -0.00061 0.00000 0.03128 0.03155 2.23550 A13 1.96771 -0.00007 0.00000 0.00404 0.00414 1.97185 A14 1.88022 0.00000 0.00000 0.00358 0.00354 1.88376 A15 1.91770 0.00019 0.00000 -0.00518 -0.00523 1.91247 A16 1.91440 0.00016 0.00000 0.00309 0.00286 1.91726 A17 1.91097 -0.00012 0.00000 -0.00107 -0.00093 1.91004 A18 1.87013 -0.00016 0.00000 -0.00484 -0.00481 1.86531 A19 1.95784 0.00019 0.00000 0.00728 0.00758 1.96543 A20 1.90983 0.00010 0.00000 -0.00313 -0.00331 1.90651 A21 1.91439 -0.00016 0.00000 -0.00211 -0.00214 1.91225 A22 1.92273 -0.00012 0.00000 -0.00536 -0.00546 1.91727 A23 1.88994 -0.00024 0.00000 0.00405 0.00396 1.89390 A24 1.86680 0.00022 0.00000 -0.00105 -0.00100 1.86580 A25 1.94942 0.00055 0.00000 0.00276 0.00223 1.95165 A26 1.91813 0.00028 0.00000 -0.02492 -0.02475 1.89337 A27 1.96825 -0.00082 0.00000 0.00201 0.00216 1.97041 A28 1.89833 0.00028 0.00000 -0.00520 -0.00524 1.89309 A29 1.90275 0.00005 0.00000 0.01653 0.01618 1.91892 A30 1.82173 -0.00037 0.00000 0.00891 0.00909 1.83082 A31 1.43408 0.00032 0.00000 -0.04933 -0.04859 1.38549 A32 1.03304 0.00051 0.00000 -0.00943 -0.00791 1.02512 A33 2.47581 -0.00184 0.00000 0.08262 0.08121 2.55702 A34 2.21328 -0.00007 0.00000 -0.00064 -0.00234 2.21094 A35 1.91269 0.00050 0.00000 -0.00058 0.00163 1.91432 A36 2.15497 -0.00040 0.00000 0.00175 0.00120 2.15616 A37 2.08660 -0.00075 0.00000 0.01001 0.00919 2.09578 A38 1.91578 -0.00036 0.00000 -0.00383 -0.00163 1.91415 A39 1.79695 0.00009 0.00000 0.03113 0.03062 1.82757 A40 1.79728 0.00023 0.00000 -0.00446 -0.00583 1.79145 A41 1.95501 0.00031 0.00000 -0.02052 -0.02016 1.93486 A42 1.91083 0.00057 0.00000 -0.01590 -0.01608 1.89475 A43 1.92901 -0.00124 0.00000 0.00042 0.00023 1.92924 A44 2.29396 -0.00047 0.00000 -0.01009 -0.00999 2.28397 A45 2.05998 0.00171 0.00000 0.00972 0.00981 2.06979 A46 1.87864 0.00168 0.00000 0.00372 0.00389 1.88253 A47 1.90623 -0.00117 0.00000 0.00084 -0.00080 1.90544 A48 2.40250 -0.00026 0.00000 -0.00147 -0.00067 2.40183 A49 1.97445 0.00143 0.00000 0.00062 0.00142 1.97588 D1 -0.01412 -0.00006 0.00000 0.01890 0.01875 0.00464 D2 3.07531 0.00034 0.00000 0.02113 0.02071 3.09601 D3 -3.04909 -0.00034 0.00000 0.02153 0.02161 -3.02748 D4 0.04033 0.00005 0.00000 0.02375 0.02356 0.06389 D5 0.51245 -0.00018 0.00000 -0.03080 -0.03084 0.48161 D6 2.62103 0.00072 0.00000 -0.05247 -0.05241 2.56861 D7 -1.63757 -0.00005 0.00000 -0.05621 -0.05568 -1.69325 D8 -2.73500 0.00009 0.00000 -0.03288 -0.03314 -2.76814 D9 -0.62643 0.00100 0.00000 -0.05455 -0.05472 -0.68114 D10 1.39816 0.00023 0.00000 -0.05829 -0.05798 1.34018 D11 -0.12196 0.00060 0.00000 -0.00164 -0.00162 -0.12358 D12 3.01655 0.00068 0.00000 -0.00445 -0.00455 3.01200 D13 0.87775 0.00100 0.00000 -0.02204 -0.02340 0.85435 D14 3.07263 0.00020 0.00000 -0.00395 -0.00366 3.06897 D15 -0.07205 0.00028 0.00000 -0.00676 -0.00659 -0.07863 D16 -2.21085 0.00060 0.00000 -0.02435 -0.02543 -2.23628 D17 -0.26577 -0.00005 0.00000 0.00027 0.00036 -0.26541 D18 1.84895 0.00010 0.00000 0.00912 0.00903 1.85798 D19 -2.40253 0.00002 0.00000 0.00260 0.00249 -2.40004 D20 2.87878 -0.00013 0.00000 0.00299 0.00322 2.88200 D21 -1.28969 0.00002 0.00000 0.01184 0.01189 -1.27780 D22 0.74202 -0.00006 0.00000 0.00532 0.00535 0.74737 D23 -1.25981 -0.00088 0.00000 0.04238 0.04284 -1.21698 D24 0.85490 -0.00073 0.00000 0.05123 0.05151 0.90641 D25 2.88661 -0.00081 0.00000 0.04471 0.04496 2.93158 D26 -1.37964 -0.00029 0.00000 -0.06261 -0.06235 -1.44199 D27 2.42800 0.00068 0.00000 -0.12715 -0.12740 2.30060 D28 0.57312 0.00030 0.00000 -0.09853 -0.09987 0.47326 D29 0.92632 -0.00048 0.00000 -0.04237 -0.04207 0.88426 D30 -1.54922 0.00048 0.00000 -0.10691 -0.10711 -1.65634 D31 2.87908 0.00010 0.00000 -0.07829 -0.07958 2.79950 D32 2.86989 -0.00025 0.00000 -0.02596 -0.02510 2.84478 D33 0.39434 0.00072 0.00000 -0.09050 -0.09015 0.30419 D34 -1.46054 0.00034 0.00000 -0.06188 -0.06262 -1.52315 D35 0.74896 -0.00027 0.00000 -0.01001 -0.01001 0.73895 D36 2.88836 -0.00022 0.00000 -0.01413 -0.01419 2.87417 D37 -1.35201 0.00002 0.00000 -0.01845 -0.01854 -1.37055 D38 -1.34619 -0.00034 0.00000 -0.01934 -0.01926 -1.36544 D39 0.79322 -0.00028 0.00000 -0.02346 -0.02344 0.76978 D40 2.83603 -0.00005 0.00000 -0.02777 -0.02779 2.80824 D41 2.88949 -0.00017 0.00000 -0.01466 -0.01455 2.87494 D42 -1.25429 -0.00011 0.00000 -0.01878 -0.01873 -1.27302 D43 0.78852 0.00012 0.00000 -0.02309 -0.02308 0.76544 D44 -0.87025 0.00052 0.00000 0.02819 0.02808 -0.84217 D45 -2.99032 -0.00038 0.00000 0.06115 0.06098 -2.92933 D46 1.31653 -0.00011 0.00000 0.04481 0.04457 1.36110 D47 -3.00232 0.00033 0.00000 0.03100 0.03101 -2.97132 D48 1.16079 -0.00056 0.00000 0.06396 0.06391 1.22470 D49 -0.81555 -0.00029 0.00000 0.04762 0.04750 -0.76805 D50 1.24485 0.00027 0.00000 0.03289 0.03296 1.27780 D51 -0.87522 -0.00062 0.00000 0.06585 0.06586 -0.80936 D52 -2.85156 -0.00036 0.00000 0.04951 0.04944 -2.80212 D53 0.57812 0.00071 0.00000 -0.06604 -0.06674 0.51138 D54 -1.49111 0.00124 0.00000 -0.06396 -0.06405 -1.55516 D55 2.75860 0.00069 0.00000 -0.06011 -0.06075 2.69786 D56 -1.59765 0.00054 0.00000 -0.08341 -0.08359 -1.68124 D57 2.61630 0.00107 0.00000 -0.08133 -0.08089 2.53540 D58 0.58283 0.00052 0.00000 -0.07748 -0.07759 0.50524 D59 2.65952 0.00038 0.00000 -0.08947 -0.08981 2.56971 D60 0.59029 0.00091 0.00000 -0.08739 -0.08712 0.50318 D61 -1.44318 0.00036 0.00000 -0.08354 -0.08381 -1.52699 D62 0.37863 -0.00115 0.00000 0.03987 0.03835 0.41698 D63 2.50756 -0.00190 0.00000 0.03750 0.03720 2.54476 D64 -1.72419 -0.00095 0.00000 0.00657 0.00614 -1.71805 D65 1.10323 0.00016 0.00000 -0.03823 -0.03940 1.06382 D66 -3.05103 -0.00059 0.00000 -0.04060 -0.04055 -3.09158 D67 -0.99960 0.00035 0.00000 -0.07154 -0.07162 -1.07121 D68 -2.10896 0.00060 0.00000 -0.02986 -0.03130 -2.14025 D69 0.01997 -0.00015 0.00000 -0.03223 -0.03245 -0.01248 D70 2.07141 0.00080 0.00000 -0.06316 -0.06352 2.00789 D71 -1.82984 0.00008 0.00000 0.04982 0.05049 -1.77936 D72 1.31127 0.00014 0.00000 0.03913 0.03958 1.35085 D73 -0.03837 0.00013 0.00000 0.01667 0.01688 -0.02149 D74 3.10274 0.00019 0.00000 0.00599 0.00597 3.10871 D75 3.03548 0.00057 0.00000 0.02459 0.02450 3.05998 D76 -0.10659 0.00063 0.00000 0.01391 0.01359 -0.09300 D77 2.24591 -0.00082 0.00000 0.04583 0.04544 2.29136 D78 -0.87148 -0.00091 0.00000 0.04313 0.04273 -0.82875 D79 0.00554 0.00015 0.00000 0.03880 0.03901 0.04455 D80 -3.11186 0.00005 0.00000 0.03610 0.03629 -3.07556 D81 -2.07682 -0.00059 0.00000 0.07229 0.07228 -2.00454 D82 1.08896 -0.00068 0.00000 0.06959 0.06957 1.15853 D83 -0.02847 -0.00011 0.00000 -0.02990 -0.03020 -0.05868 D84 3.09257 -0.00006 0.00000 -0.02790 -0.02816 3.06441 D85 0.04119 0.00000 0.00000 0.00909 0.00907 0.05026 D86 -3.10006 -0.00004 0.00000 0.01691 0.01707 -3.08298 Item Value Threshold Converged? Maximum Force 0.006149 0.000450 NO RMS Force 0.000865 0.000300 NO Maximum Displacement 0.259948 0.001800 NO RMS Displacement 0.062281 0.001200 NO Predicted change in Energy= 1.114405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538428 0.211713 -1.116309 2 6 0 2.361908 -0.910066 -0.941571 3 6 0 2.694626 -1.340619 0.313209 4 6 0 2.344885 -0.579388 1.527341 5 6 0 1.932404 0.847569 1.232150 6 6 0 1.018117 0.954026 0.016102 7 1 0 3.239084 -2.289647 0.454967 8 1 0 2.698439 -1.468991 -1.831334 9 1 0 1.190736 0.482670 -2.127598 10 1 0 1.502003 -1.122526 2.047637 11 1 0 3.218573 -0.577541 2.235740 12 1 0 1.420149 1.278173 2.132899 13 1 0 2.846579 1.472461 1.046638 14 1 0 0.936082 2.047329 -0.277381 15 6 0 -0.883588 -0.822553 0.150434 16 6 0 -0.427788 0.534177 0.401507 17 6 0 -1.439088 1.379762 -0.386468 18 8 0 -2.393934 0.576161 -0.963477 19 1 0 -0.466409 -1.730457 0.562660 20 1 0 -0.519196 0.792904 1.497306 21 6 0 -2.048730 -0.793675 -0.679965 22 8 0 -2.804876 -1.601628 -1.207660 23 8 0 -1.497140 2.588619 -0.576937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402512 0.000000 3 C 2.406252 1.367680 0.000000 4 C 2.874909 2.491017 1.475096 0.000000 5 C 2.464709 2.828218 2.492710 1.514426 0.000000 6 C 1.450555 2.489528 2.857333 2.528936 1.525132 7 H 3.408510 2.150117 1.103261 2.207842 3.486195 8 H 2.163713 1.103327 2.148385 3.492434 3.916401 9 H 1.103184 2.172100 3.397588 3.977262 3.459933 10 H 3.433959 3.117681 2.116165 1.129671 2.175210 11 H 3.831716 3.307530 2.133761 1.124795 2.166187 12 H 3.421794 3.889429 3.434186 2.161566 1.122128 13 H 2.824727 3.140750 2.911087 2.166300 1.122774 14 H 2.106207 3.349673 3.862572 3.484450 2.170430 15 C 2.922414 3.425402 3.619185 3.518244 3.448076 16 C 2.504746 3.416445 3.643093 3.193000 2.521644 17 C 3.280642 4.472027 4.997761 4.671123 3.777580 18 O 3.952171 4.982708 5.585464 5.476849 4.859181 19 H 3.257351 3.306831 3.194736 3.187310 3.584514 20 H 3.376771 4.141134 4.035178 3.176012 2.466503 21 C 3.750854 4.419922 4.876983 4.921583 4.711613 22 O 4.707530 5.219647 5.711890 5.919903 5.864559 23 O 3.892978 5.221686 5.813963 5.406054 4.250391 6 7 8 9 10 6 C 0.000000 7 H 3.955593 0.000000 8 H 3.479586 2.488563 0.000000 9 H 2.201687 4.307101 2.483933 0.000000 10 H 2.945055 2.629870 4.074053 4.483986 0.000000 11 H 3.480589 2.470401 4.195988 4.926956 1.810802 12 H 2.178882 4.342041 4.989597 4.340195 2.403607 13 H 2.161956 3.828524 4.117865 3.714469 3.089311 14 H 1.134977 4.964828 4.229087 2.436454 3.971644 15 C 2.605908 4.386517 4.144419 3.346021 3.062745 16 C 1.554172 4.628476 4.332616 3.003106 3.029605 17 C 2.526098 6.004821 5.227061 3.279067 4.564684 18 O 3.569937 6.477324 5.555906 3.770116 5.208711 19 H 3.115926 3.748995 3.976913 3.857661 2.539563 20 H 2.140854 4.971244 5.152591 4.019956 2.838482 21 C 3.597849 5.611326 4.931259 3.770787 4.489506 22 O 4.758596 6.306120 5.540129 4.599510 5.419936 23 O 3.057794 6.877073 5.969975 3.750233 5.445718 11 12 13 14 15 11 H 0.000000 12 H 2.586229 0.000000 13 H 2.398927 1.803444 0.000000 14 H 4.291327 2.575921 2.394473 0.000000 15 C 4.608281 3.694648 4.470393 3.424974 0.000000 16 C 4.230400 2.639341 3.466706 2.147245 1.453102 17 C 5.692172 3.812187 4.519882 2.469612 2.333889 18 O 6.562488 4.962620 5.683915 3.704602 2.340586 19 H 4.208028 3.882860 4.633444 4.116348 1.080861 20 H 4.048990 2.097743 3.463140 2.615518 2.134607 21 C 6.024328 4.923198 5.663972 4.140348 1.431067 22 O 7.013394 6.107653 6.816951 5.308020 2.478452 23 O 6.338271 4.191784 4.769665 2.510637 3.541413 16 17 18 19 20 16 C 0.000000 17 C 1.535789 0.000000 18 O 2.393882 1.374934 0.000000 19 H 2.270689 3.394174 3.371192 0.000000 20 H 1.129634 2.176973 3.101141 2.691413 0.000000 21 C 2.358013 2.276320 1.440831 2.219329 3.097938 22 O 3.577936 3.380595 2.229633 2.935824 4.274922 23 O 2.514279 1.225146 2.236882 4.584268 2.912637 21 22 23 21 C 0.000000 22 O 1.225972 0.000000 23 O 3.428524 4.434654 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131342 -0.048630 -1.375132 2 6 0 -2.115324 0.944679 -1.264875 3 6 0 -2.832635 1.088644 -0.109329 4 6 0 -2.727365 0.132727 1.009175 5 6 0 -2.060704 -1.168420 0.614126 6 6 0 -0.843881 -0.955847 -0.280403 7 1 0 -3.518447 1.942679 0.022854 8 1 0 -2.269034 1.639672 -2.107898 9 1 0 -0.487763 -0.083863 -2.270441 10 1 0 -2.139890 0.628973 1.836683 11 1 0 -3.752456 -0.081455 1.419637 12 1 0 -1.759986 -1.725856 1.540412 13 1 0 -2.796280 -1.816855 0.067243 14 1 0 -0.537644 -1.958582 -0.715046 15 6 0 0.690313 0.908542 0.699934 16 6 0 0.371471 -0.503749 0.576322 17 6 0 1.664122 -1.090104 -0.010097 18 8 0 2.622101 -0.112340 -0.139312 19 1 0 0.057578 1.679132 1.117184 20 1 0 0.194861 -0.966590 1.591536 21 6 0 2.030446 1.140859 0.254934 22 8 0 2.785123 2.096779 0.114621 23 8 0 1.935084 -2.228122 -0.374072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3998080 0.6020365 0.4999485 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.8988617008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.010645 -0.002946 0.003939 Ang= -1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.267260512823E-01 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001025420 0.000063369 -0.000899002 2 6 -0.001278318 0.001143638 -0.001091116 3 6 0.000854208 -0.001078878 0.000994432 4 6 0.000747398 -0.001876456 -0.000080065 5 6 -0.000009498 0.000602814 0.001707976 6 6 0.016657300 0.003451107 -0.005755368 7 1 0.000301033 0.000347636 0.000287581 8 1 -0.000581747 -0.000237457 -0.000031267 9 1 0.000879530 0.000711421 -0.000181741 10 1 -0.000310558 -0.000063420 -0.000356556 11 1 -0.000197660 -0.000308703 0.000323439 12 1 0.000331137 0.000345990 -0.000001274 13 1 0.000220823 -0.000274418 -0.000435951 14 1 -0.001366009 0.000698585 0.001666974 15 6 -0.000253551 0.001365797 0.002396727 16 6 -0.017177275 -0.004601560 0.004184149 17 6 0.000336153 0.000604410 -0.000959655 18 8 -0.000040732 0.000004812 -0.001535633 19 1 0.000531770 0.000188577 0.000850687 20 1 0.001687799 0.001160653 -0.000234258 21 6 0.000946626 -0.001804287 -0.002329190 22 8 -0.000509044 0.000032737 0.000821112 23 8 -0.000743963 -0.000476366 0.000657998 ------------------------------------------------------------------- Cartesian Forces: Max 0.017177275 RMS 0.003205705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013896502 RMS 0.001280555 Search for a saddle point. Step number 79 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 77 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00622 -0.00162 0.00341 0.00735 0.01065 Eigenvalues --- 0.01360 0.01585 0.01874 0.01950 0.02114 Eigenvalues --- 0.02499 0.02606 0.03063 0.03201 0.03315 Eigenvalues --- 0.03638 0.03779 0.03959 0.04061 0.04337 Eigenvalues --- 0.04601 0.04999 0.05627 0.05756 0.06116 Eigenvalues --- 0.06456 0.06727 0.06784 0.07363 0.08458 Eigenvalues --- 0.09617 0.09826 0.10127 0.11099 0.12465 Eigenvalues --- 0.13269 0.14277 0.14914 0.20335 0.22801 Eigenvalues --- 0.25703 0.27421 0.29526 0.31049 0.34259 Eigenvalues --- 0.35344 0.37797 0.38526 0.39602 0.39628 Eigenvalues --- 0.39674 0.40119 0.40286 0.40665 0.41357 Eigenvalues --- 0.43291 0.44126 0.45870 0.51720 0.57903 Eigenvalues --- 0.62543 0.93201 0.94331 Eigenvectors required to have negative eigenvalues: R8 D40 D50 D52 D43 1 -0.27907 0.19090 -0.18757 -0.17996 0.17726 D47 D39 D38 D37 R16 1 -0.17270 0.17221 0.16868 0.16672 -0.16539 RFO step: Lambda0=8.082440321D-04 Lambda=-5.11637836D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.07180318 RMS(Int)= 0.00515028 Iteration 2 RMS(Cart)= 0.00806376 RMS(Int)= 0.00084265 Iteration 3 RMS(Cart)= 0.00001989 RMS(Int)= 0.00084253 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00084253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65036 -0.00067 0.00000 0.00185 0.00258 2.65295 R2 2.74115 -0.00026 0.00000 -0.00670 -0.00695 2.73420 R3 2.08471 0.00006 0.00000 -0.00101 -0.00101 2.08370 R4 2.58454 0.00174 0.00000 0.00265 0.00366 2.58820 R5 2.08499 -0.00003 0.00000 -0.00040 -0.00040 2.08458 R6 2.78753 -0.00096 0.00000 0.00150 0.00148 2.78901 R7 2.08486 -0.00011 0.00000 -0.00053 -0.00053 2.08433 R8 6.83927 0.00224 0.00000 -0.25377 -0.25541 6.58386 R9 2.86185 0.00120 0.00000 0.00074 0.00177 2.86362 R10 2.13477 0.00010 0.00000 0.00083 0.00083 2.13560 R11 2.12555 0.00005 0.00000 -0.00158 -0.00158 2.12398 R12 2.88208 0.00097 0.00000 -0.00760 -0.00656 2.87552 R13 2.12051 -0.00002 0.00000 -0.00128 -0.00128 2.11923 R14 2.12174 0.00010 0.00000 0.00029 0.00029 2.12203 R15 2.14480 0.00034 0.00000 -0.00551 -0.00551 2.13929 R16 2.93696 0.01390 0.00000 0.04918 0.04987 2.98683 R17 2.74597 -0.00085 0.00000 -0.00978 -0.01165 2.73431 R18 2.04253 0.00037 0.00000 0.00102 0.00102 2.04355 R19 2.70432 0.00094 0.00000 0.00558 0.00439 2.70872 R20 2.90222 0.00080 0.00000 -0.00336 -0.00297 2.89925 R21 2.13470 -0.00010 0.00000 -0.00443 -0.00443 2.13027 R22 2.59825 0.00045 0.00000 0.00456 0.00619 2.60444 R23 2.31519 -0.00054 0.00000 -0.00021 -0.00021 2.31498 R24 2.72278 0.00039 0.00000 -0.00483 -0.00415 2.71862 R25 2.31675 -0.00006 0.00000 -0.00049 -0.00049 2.31626 A1 2.12076 -0.00058 0.00000 -0.00875 -0.00907 2.11169 A2 2.08945 0.00024 0.00000 0.00292 0.00307 2.09252 A3 2.06792 0.00036 0.00000 0.00604 0.00618 2.07411 A4 2.10474 0.00001 0.00000 0.00018 0.00118 2.10592 A5 2.07578 -0.00012 0.00000 0.00005 -0.00049 2.07530 A6 2.10156 0.00013 0.00000 0.00007 -0.00043 2.10113 A7 2.13531 0.00058 0.00000 -0.00027 -0.00122 2.13409 A8 2.10451 0.00011 0.00000 0.00020 0.00067 2.10518 A9 1.23784 0.00065 0.00000 0.03967 0.03986 1.27770 A10 2.04335 -0.00069 0.00000 0.00010 0.00057 2.04392 A11 1.29609 0.00073 0.00000 -0.01344 -0.01478 1.28131 A12 2.23550 -0.00109 0.00000 -0.02977 -0.02914 2.20636 A13 1.97185 -0.00018 0.00000 -0.00503 -0.00509 1.96677 A14 1.88376 -0.00048 0.00000 -0.00366 -0.00365 1.88011 A15 1.91247 0.00048 0.00000 0.00619 0.00618 1.91865 A16 1.91726 0.00056 0.00000 -0.00382 -0.00407 1.91319 A17 1.91004 -0.00034 0.00000 0.00551 0.00575 1.91580 A18 1.86531 -0.00003 0.00000 0.00101 0.00102 1.86633 A19 1.96543 -0.00062 0.00000 -0.00913 -0.00861 1.95682 A20 1.90651 -0.00004 0.00000 0.00453 0.00427 1.91078 A21 1.91225 0.00040 0.00000 -0.00093 -0.00102 1.91123 A22 1.91727 0.00064 0.00000 0.00506 0.00490 1.92217 A23 1.89390 -0.00029 0.00000 -0.00292 -0.00310 1.89081 A24 1.86580 -0.00007 0.00000 0.00400 0.00408 1.86988 A25 1.95165 0.00114 0.00000 0.00165 0.00091 1.95256 A26 1.89337 0.00028 0.00000 0.01693 0.01702 1.91039 A27 1.97041 -0.00114 0.00000 -0.00848 -0.00815 1.96225 A28 1.89309 -0.00002 0.00000 0.01469 0.01472 1.90782 A29 1.91892 -0.00052 0.00000 -0.01462 -0.01508 1.90384 A30 1.83082 0.00024 0.00000 -0.00910 -0.00877 1.82206 A31 1.38549 0.00130 0.00000 0.05676 0.05794 1.44343 A32 1.02512 -0.00049 0.00000 0.00523 0.00653 1.03166 A33 2.55702 -0.00130 0.00000 -0.10520 -0.10710 2.44991 A34 2.21094 0.00023 0.00000 0.00654 0.00440 2.21534 A35 1.91432 -0.00045 0.00000 0.00078 0.00438 1.91869 A36 2.15616 0.00024 0.00000 -0.00686 -0.00838 2.14778 A37 2.09578 -0.00133 0.00000 -0.01369 -0.01509 2.08069 A38 1.91415 0.00026 0.00000 -0.01199 -0.00895 1.90520 A39 1.82757 -0.00020 0.00000 -0.01792 -0.01852 1.80905 A40 1.79145 0.00061 0.00000 0.00421 0.00223 1.79368 A41 1.93486 0.00042 0.00000 0.02246 0.02326 1.95812 A42 1.89475 0.00042 0.00000 0.02135 0.02104 1.91580 A43 1.92924 -0.00023 0.00000 -0.00337 -0.00346 1.92578 A44 2.28397 0.00048 0.00000 0.00171 0.00175 2.28572 A45 2.06979 -0.00026 0.00000 0.00178 0.00181 2.07160 A46 1.88253 -0.00033 0.00000 0.00275 0.00309 1.88561 A47 1.90544 0.00041 0.00000 -0.00295 -0.00540 1.90003 A48 2.40183 -0.00024 0.00000 -0.00393 -0.00272 2.39911 A49 1.97588 -0.00017 0.00000 0.00695 0.00816 1.98404 D1 0.00464 -0.00002 0.00000 -0.02158 -0.02168 -0.01704 D2 3.09601 0.00028 0.00000 -0.01476 -0.01519 3.08082 D3 -3.02748 -0.00024 0.00000 -0.02422 -0.02408 -3.05156 D4 0.06389 0.00006 0.00000 -0.01739 -0.01759 0.04630 D5 0.48161 -0.00009 0.00000 0.03296 0.03290 0.51451 D6 2.56861 0.00077 0.00000 0.06317 0.06324 2.63185 D7 -1.69325 0.00059 0.00000 0.05778 0.05841 -1.63485 D8 -2.76814 0.00012 0.00000 0.03539 0.03509 -2.73305 D9 -0.68114 0.00098 0.00000 0.06560 0.06544 -0.61571 D10 1.34018 0.00080 0.00000 0.06021 0.06060 1.40078 D11 -0.12358 0.00029 0.00000 0.01044 0.01053 -0.11305 D12 3.01200 0.00054 0.00000 0.01511 0.01495 3.02695 D13 0.85435 0.00150 0.00000 0.03067 0.02908 0.88343 D14 3.06897 -0.00001 0.00000 0.00352 0.00394 3.07292 D15 -0.07863 0.00025 0.00000 0.00819 0.00837 -0.07026 D16 -2.23628 0.00120 0.00000 0.02374 0.02250 -2.21379 D17 -0.26541 -0.00022 0.00000 -0.00957 -0.00944 -0.27485 D18 1.85798 0.00004 0.00000 -0.02016 -0.02029 1.83768 D19 -2.40004 0.00000 0.00000 -0.01769 -0.01782 -2.41786 D20 2.88200 -0.00047 0.00000 -0.01409 -0.01372 2.86828 D21 -1.27780 -0.00021 0.00000 -0.02468 -0.02457 -1.30237 D22 0.74737 -0.00025 0.00000 -0.02221 -0.02210 0.72527 D23 -1.21698 -0.00139 0.00000 -0.05326 -0.05268 -1.26966 D24 0.90641 -0.00113 0.00000 -0.06385 -0.06354 0.84287 D25 2.93158 -0.00117 0.00000 -0.06137 -0.06106 2.87051 D26 -1.44199 0.00015 0.00000 0.06296 0.06345 -1.37854 D27 2.30060 0.00093 0.00000 0.13476 0.13461 2.43521 D28 0.47326 0.00088 0.00000 0.11563 0.11338 0.58664 D29 0.88426 -0.00011 0.00000 0.04429 0.04472 0.92898 D30 -1.65634 0.00067 0.00000 0.11608 0.11589 -1.54045 D31 2.79950 0.00062 0.00000 0.09695 0.09466 2.89416 D32 2.84478 -0.00047 0.00000 0.03406 0.03518 2.87996 D33 0.30419 0.00030 0.00000 0.10586 0.10634 0.41053 D34 -1.52315 0.00025 0.00000 0.08673 0.08511 -1.43804 D35 0.73895 -0.00067 0.00000 0.01739 0.01740 0.75635 D36 2.87417 -0.00030 0.00000 0.02091 0.02085 2.89502 D37 -1.37055 -0.00018 0.00000 0.02780 0.02765 -1.34290 D38 -1.36544 -0.00034 0.00000 0.02812 0.02824 -1.33720 D39 0.76978 0.00003 0.00000 0.03163 0.03169 0.80147 D40 2.80824 0.00015 0.00000 0.03852 0.03850 2.84673 D41 2.87494 -0.00043 0.00000 0.02589 0.02602 2.90096 D42 -1.27302 -0.00006 0.00000 0.02940 0.02947 -1.24356 D43 0.76544 0.00006 0.00000 0.03629 0.03627 0.80171 D44 -0.84217 0.00033 0.00000 -0.03200 -0.03209 -0.87426 D45 -2.92933 -0.00070 0.00000 -0.06352 -0.06376 -2.99309 D46 1.36110 -0.00071 0.00000 -0.05301 -0.05329 1.30781 D47 -2.97132 0.00035 0.00000 -0.03517 -0.03514 -3.00646 D48 1.22470 -0.00069 0.00000 -0.06669 -0.06681 1.15790 D49 -0.76805 -0.00069 0.00000 -0.05619 -0.05633 -0.82439 D50 1.27780 0.00024 0.00000 -0.04110 -0.04098 1.23682 D51 -0.80936 -0.00079 0.00000 -0.07262 -0.07265 -0.88201 D52 -2.80212 -0.00080 0.00000 -0.06212 -0.06218 -2.86429 D53 0.51138 0.00127 0.00000 0.07966 0.07890 0.59028 D54 -1.55516 0.00119 0.00000 0.09401 0.09393 -1.46123 D55 2.69786 0.00069 0.00000 0.08433 0.08337 2.78123 D56 -1.68124 0.00103 0.00000 0.09524 0.09511 -1.58613 D57 2.53540 0.00094 0.00000 0.10958 0.11014 2.64554 D58 0.50524 0.00044 0.00000 0.09990 0.09958 0.60482 D59 2.56971 0.00116 0.00000 0.08998 0.08973 2.65945 D60 0.50318 0.00107 0.00000 0.10433 0.10476 0.60794 D61 -1.52699 0.00057 0.00000 0.09465 0.09420 -1.43279 D62 0.41698 -0.00089 0.00000 -0.04469 -0.04651 0.37047 D63 2.54476 -0.00089 0.00000 -0.06555 -0.06560 2.47916 D64 -1.71805 0.00010 0.00000 -0.02894 -0.02931 -1.74737 D65 1.06382 -0.00013 0.00000 0.04047 0.03879 1.10261 D66 -3.09158 -0.00013 0.00000 0.01962 0.01970 -3.07189 D67 -1.07121 0.00086 0.00000 0.05622 0.05599 -1.01522 D68 -2.14025 0.00013 0.00000 0.04815 0.04605 -2.09420 D69 -0.01248 0.00014 0.00000 0.02730 0.02696 0.01448 D70 2.00789 0.00113 0.00000 0.06390 0.06325 2.07114 D71 -1.77936 -0.00096 0.00000 -0.05659 -0.05518 -1.83454 D72 1.35085 -0.00035 0.00000 -0.04842 -0.04741 1.30344 D73 -0.02149 -0.00002 0.00000 -0.01446 -0.01422 -0.03571 D74 3.10871 0.00059 0.00000 -0.00628 -0.00644 3.10228 D75 3.05998 0.00023 0.00000 -0.00650 -0.00676 3.05321 D76 -0.09300 0.00085 0.00000 0.00167 0.00101 -0.09199 D77 2.29136 -0.00130 0.00000 -0.05338 -0.05391 2.23745 D78 -0.82875 -0.00094 0.00000 -0.06066 -0.06129 -0.89004 D79 0.04455 -0.00022 0.00000 -0.03264 -0.03214 0.01241 D80 -3.07556 0.00013 0.00000 -0.03993 -0.03952 -3.11508 D81 -2.00454 -0.00118 0.00000 -0.06939 -0.06937 -2.07392 D82 1.15853 -0.00082 0.00000 -0.07668 -0.07675 1.08178 D83 -0.05868 0.00024 0.00000 0.02500 0.02458 -0.03410 D84 3.06441 -0.00005 0.00000 0.03128 0.03094 3.09536 D85 0.05026 -0.00013 0.00000 -0.00715 -0.00713 0.04313 D86 -3.08298 -0.00058 0.00000 -0.01308 -0.01282 -3.09580 Item Value Threshold Converged? Maximum Force 0.013897 0.000450 NO RMS Force 0.001281 0.000300 NO Maximum Displacement 0.299534 0.001800 NO RMS Displacement 0.076507 0.001200 NO Predicted change in Energy=-2.708785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536151 0.285265 -1.120881 2 6 0 2.297613 -0.884303 -0.968687 3 6 0 2.606728 -1.359153 0.278237 4 6 0 2.286651 -0.609590 1.508657 5 6 0 1.953620 0.843696 1.237773 6 6 0 1.040967 1.007044 0.031195 7 1 0 3.110942 -2.332608 0.399568 8 1 0 2.608537 -1.439191 -1.869954 9 1 0 1.222394 0.609699 -2.126928 10 1 0 1.403890 -1.115914 2.000104 11 1 0 3.145197 -0.674541 2.231130 12 1 0 1.475607 1.293584 2.147031 13 1 0 2.900473 1.415607 1.044492 14 1 0 0.949823 2.106395 -0.223134 15 6 0 -0.832233 -0.802085 0.237248 16 6 0 -0.425576 0.573078 0.430078 17 6 0 -1.431711 1.348130 -0.430630 18 8 0 -2.320174 0.480003 -1.027667 19 1 0 -0.417117 -1.676185 0.719998 20 1 0 -0.515418 0.896771 1.506149 21 6 0 -1.949402 -0.860235 -0.658945 22 8 0 -2.646369 -1.724343 -1.178487 23 8 0 -1.539327 2.547350 -0.656456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403879 0.000000 3 C 2.409932 1.369618 0.000000 4 C 2.877236 2.492553 1.475882 0.000000 5 C 2.459547 2.823610 2.489940 1.515364 0.000000 6 C 1.446877 2.481152 2.848074 2.519549 1.521659 7 H 3.412476 2.152025 1.102981 2.208693 3.482942 8 H 2.164456 1.103113 2.149682 3.493832 3.911324 9 H 1.102648 2.174778 3.402584 3.979546 3.451182 10 H 3.423644 3.109035 2.114429 1.130111 2.173343 11 H 3.840083 3.316810 2.138326 1.123961 2.170635 12 H 3.420471 3.889291 3.436399 2.165037 1.121448 13 H 2.797836 3.115432 2.893566 2.166483 1.122929 14 H 2.113349 3.364024 3.873852 3.487518 2.176296 15 C 2.938722 3.355142 3.484030 3.373570 3.386830 16 C 2.517277 3.390614 3.598811 3.149320 2.527089 17 C 3.227125 4.379625 4.913335 4.628144 3.807688 18 O 3.862364 4.815472 5.418694 5.370567 4.850753 19 H 3.324361 3.293705 3.072344 3.011638 3.498325 20 H 3.388829 4.148515 4.042865 3.181308 2.484147 21 C 3.697922 4.258362 4.678199 4.765025 4.662026 22 O 4.640616 5.019227 5.463555 5.726963 5.795949 23 O 3.845944 5.157116 5.772711 5.412217 4.323334 6 7 8 9 10 6 C 0.000000 7 H 3.946362 0.000000 8 H 3.472134 2.490248 0.000000 9 H 2.201885 4.313579 2.487042 0.000000 10 H 2.918092 2.637439 4.066083 4.476949 0.000000 11 H 3.477819 2.470826 4.206137 4.933469 1.811170 12 H 2.178939 4.344792 4.988763 4.335728 2.415039 13 H 2.156723 3.809113 4.090121 3.677410 3.092176 14 H 1.132061 4.976237 4.246707 2.436970 3.941096 15 C 2.612333 4.232905 4.084741 3.435688 2.864681 16 C 1.580564 4.577216 4.306416 3.042273 2.943573 17 C 2.538456 5.905316 5.115117 3.235271 4.474440 18 O 3.563177 6.280510 5.355833 3.711466 5.057964 19 H 3.130523 3.602883 3.989813 4.002281 2.295351 20 H 2.147087 4.980351 5.158865 4.037530 2.824647 21 C 3.592398 5.375445 4.751478 3.791565 4.287246 22 O 4.745551 6.000573 5.307870 4.616776 5.184421 23 O 3.082746 6.823063 5.879614 3.680202 5.398087 11 12 13 14 15 11 H 0.000000 12 H 2.582270 0.000000 13 H 2.415930 1.805747 0.000000 14 H 4.310068 2.560233 2.426746 0.000000 15 C 4.451044 3.655848 4.416208 3.441937 0.000000 16 C 4.189364 2.661119 3.485680 2.160895 1.446937 17 C 5.667826 3.885847 4.576937 2.507932 2.329991 18 O 6.467072 5.014835 5.694238 3.739693 2.336178 19 H 3.997111 3.799784 4.546523 4.131094 1.081398 20 H 4.049039 2.128936 3.485775 2.569152 2.143967 21 C 5.860201 4.923730 5.621604 4.170890 1.433390 22 O 6.802192 6.095707 6.750435 5.340398 2.479103 23 O 6.376794 4.303638 4.887319 2.564776 3.537994 16 17 18 19 20 16 C 0.000000 17 C 1.534219 0.000000 18 O 2.392317 1.378210 0.000000 19 H 2.267887 3.391140 3.365280 0.000000 20 H 1.127288 2.189619 3.138640 2.692174 0.000000 21 C 2.358474 2.279694 1.438633 2.217015 3.135444 22 O 3.577366 3.387444 2.233449 2.928503 4.314912 23 O 2.513712 1.225034 2.240857 4.581729 2.906831 21 22 23 21 C 0.000000 22 O 1.225713 0.000000 23 O 3.432172 4.443582 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091482 -0.165192 -1.390260 2 6 0 -2.009100 0.894551 -1.314108 3 6 0 -2.718069 1.123324 -0.164814 4 6 0 -2.666539 0.204507 0.989027 5 6 0 -2.085681 -1.149034 0.632855 6 6 0 -0.854921 -1.028949 -0.253855 7 1 0 -3.357198 2.016976 -0.067511 8 1 0 -2.120257 1.566996 -2.181472 9 1 0 -0.465896 -0.286830 -2.290081 10 1 0 -2.032652 0.691036 1.788169 11 1 0 -3.695759 0.074570 1.421589 12 1 0 -1.831585 -1.705936 1.572505 13 1 0 -2.856647 -1.755953 0.086750 14 1 0 -0.554260 -2.057720 -0.618266 15 6 0 0.632923 0.867201 0.753727 16 6 0 0.369252 -0.549537 0.623498 17 6 0 1.669575 -1.081215 0.006808 18 8 0 2.571206 -0.053874 -0.169532 19 1 0 -0.011336 1.609198 1.205160 20 1 0 0.190892 -1.042926 1.621261 21 6 0 1.941302 1.168907 0.252004 22 8 0 2.639504 2.163317 0.090652 23 8 0 1.990682 -2.211542 -0.339544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3660314 0.6267637 0.5160115 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.3734581745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.011910 0.004162 -0.003735 Ang= 1.51 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) = -0.293868987240E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000688166 -0.000769913 -0.000457370 2 6 -0.000742719 0.001355183 0.000121962 3 6 -0.000451385 -0.000112102 -0.000972159 4 6 0.000268299 -0.001847098 -0.000174022 5 6 0.001216508 0.000111742 0.002238236 6 6 0.007298951 0.001907322 -0.004356677 7 1 0.000026494 0.000218807 0.000222083 8 1 -0.000527528 -0.000236017 0.000014966 9 1 0.000789931 0.000463186 -0.000110490 10 1 -0.000035802 -0.000039162 0.000114874 11 1 -0.000005721 -0.000041423 0.000031513 12 1 0.000124341 0.000175213 0.000009389 13 1 0.000223310 0.000011203 0.000133431 14 1 -0.001386703 0.000386048 0.001606057 15 6 0.001073480 -0.001986483 0.002943411 16 6 -0.008770010 -0.001126266 0.001409843 17 6 0.000367577 0.000418253 -0.000477458 18 8 -0.000505978 0.001550845 -0.001937372 19 1 0.000388923 0.000265647 0.001135800 20 1 0.001168838 0.001121244 -0.000672447 21 6 0.001324984 -0.000764566 -0.001586414 22 8 -0.000277924 0.001054539 0.000652369 23 8 -0.000879699 -0.002116200 0.000110475 ------------------------------------------------------------------- Cartesian Forces: Max 0.008770010 RMS 0.001761191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006038430 RMS 0.000744834 Search for a saddle point. Step number 80 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 78 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00619 -0.00106 0.00311 0.00782 0.01062 Eigenvalues --- 0.01367 0.01592 0.01825 0.01962 0.02231 Eigenvalues --- 0.02528 0.02642 0.03130 0.03158 0.03317 Eigenvalues --- 0.03658 0.03791 0.03966 0.04057 0.04250 Eigenvalues --- 0.04577 0.04965 0.05591 0.05656 0.06067 Eigenvalues --- 0.06458 0.06725 0.06805 0.07352 0.08412 Eigenvalues --- 0.09614 0.09827 0.10126 0.11109 0.12520 Eigenvalues --- 0.13328 0.14366 0.15047 0.20658 0.22794 Eigenvalues --- 0.25787 0.27891 0.29700 0.31152 0.34233 Eigenvalues --- 0.35472 0.37797 0.38510 0.39604 0.39639 Eigenvalues --- 0.39674 0.40144 0.40281 0.40671 0.41501 Eigenvalues --- 0.43293 0.44152 0.45911 0.51776 0.58021 Eigenvalues --- 0.62863 0.93245 0.94507 Eigenvectors required to have negative eigenvalues: R8 D50 D40 D52 D47 1 0.24730 0.18264 -0.17967 0.17111 0.17003 D43 D39 R16 D37 D49 1 -0.16503 -0.16255 0.15953 -0.15912 0.15850 RFO step: Lambda0=3.590695531D-04 Lambda=-3.98110153D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.07056144 RMS(Int)= 0.00551168 Iteration 2 RMS(Cart)= 0.00884856 RMS(Int)= 0.00069304 Iteration 3 RMS(Cart)= 0.00001705 RMS(Int)= 0.00069294 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00069294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65295 -0.00082 0.00000 -0.00216 -0.00161 2.65133 R2 2.73420 0.00006 0.00000 -0.00002 -0.00045 2.73375 R3 2.08370 0.00001 0.00000 -0.00078 -0.00078 2.08293 R4 2.58820 0.00027 0.00000 0.00356 0.00456 2.59276 R5 2.08458 -0.00004 0.00000 -0.00006 -0.00006 2.08452 R6 2.78901 -0.00034 0.00000 0.00022 -0.00005 2.78896 R7 2.08433 -0.00016 0.00000 -0.00020 -0.00020 2.08413 R8 6.58386 0.00015 0.00000 -0.26444 -0.26548 6.31838 R9 2.86362 0.00117 0.00000 0.00331 0.00380 2.86742 R10 2.13560 0.00010 0.00000 0.00101 0.00101 2.13661 R11 2.12398 0.00002 0.00000 -0.00097 -0.00097 2.12301 R12 2.87552 0.00249 0.00000 0.00625 0.00699 2.88251 R13 2.11923 0.00002 0.00000 -0.00127 -0.00127 2.11796 R14 2.12203 0.00017 0.00000 -0.00022 -0.00022 2.12181 R15 2.13929 0.00013 0.00000 -0.00353 -0.00353 2.13576 R16 2.98683 0.00604 0.00000 0.00615 0.00656 2.99339 R17 2.73431 -0.00012 0.00000 -0.00125 -0.00225 2.73206 R18 2.04355 0.00044 0.00000 0.00048 0.00048 2.04402 R19 2.70872 0.00099 0.00000 0.00387 0.00316 2.71187 R20 2.89925 0.00062 0.00000 -0.00238 -0.00215 2.89710 R21 2.13027 -0.00041 0.00000 -0.00261 -0.00261 2.12765 R22 2.60444 -0.00055 0.00000 0.00124 0.00223 2.60667 R23 2.31498 -0.00201 0.00000 -0.00155 -0.00155 2.31343 R24 2.71862 0.00080 0.00000 -0.00058 -0.00016 2.71847 R25 2.31626 -0.00086 0.00000 -0.00065 -0.00065 2.31561 A1 2.11169 -0.00002 0.00000 -0.00746 -0.00816 2.10354 A2 2.09252 -0.00011 0.00000 0.00348 0.00382 2.09634 A3 2.07411 0.00014 0.00000 0.00397 0.00430 2.07841 A4 2.10592 0.00034 0.00000 0.00153 0.00236 2.10828 A5 2.07530 -0.00023 0.00000 0.00061 0.00017 2.07547 A6 2.10113 -0.00011 0.00000 -0.00205 -0.00245 2.09868 A7 2.13409 0.00034 0.00000 0.00098 0.00027 2.13436 A8 2.10518 0.00028 0.00000 0.00433 0.00476 2.10994 A9 1.27770 0.00012 0.00000 0.03966 0.03992 1.31762 A10 2.04392 -0.00062 0.00000 -0.00530 -0.00505 2.03887 A11 1.28131 0.00062 0.00000 -0.00837 -0.00957 1.27174 A12 2.20636 -0.00060 0.00000 -0.03199 -0.03147 2.17489 A13 1.96677 0.00007 0.00000 -0.00364 -0.00368 1.96309 A14 1.88011 -0.00028 0.00000 -0.00146 -0.00150 1.87861 A15 1.91865 0.00025 0.00000 0.00483 0.00487 1.92351 A16 1.91319 0.00032 0.00000 -0.00286 -0.00309 1.91010 A17 1.91580 -0.00034 0.00000 0.00372 0.00395 1.91974 A18 1.86633 -0.00002 0.00000 -0.00057 -0.00057 1.86576 A19 1.95682 -0.00079 0.00000 -0.00889 -0.00860 1.94822 A20 1.91078 0.00015 0.00000 0.00372 0.00342 1.91420 A21 1.91123 0.00026 0.00000 0.00084 0.00094 1.91218 A22 1.92217 0.00052 0.00000 0.00282 0.00278 1.92495 A23 1.89081 0.00007 0.00000 -0.00123 -0.00138 1.88943 A24 1.86988 -0.00020 0.00000 0.00323 0.00327 1.87316 A25 1.95256 0.00022 0.00000 -0.00465 -0.00503 1.94753 A26 1.91039 0.00051 0.00000 0.01240 0.01267 1.92307 A27 1.96225 -0.00069 0.00000 -0.00719 -0.00714 1.95511 A28 1.90782 0.00018 0.00000 0.00706 0.00706 1.91488 A29 1.90384 0.00008 0.00000 -0.00587 -0.00632 1.89752 A30 1.82206 -0.00031 0.00000 -0.00102 -0.00064 1.82141 A31 1.44343 0.00104 0.00000 0.05403 0.05444 1.49787 A32 1.03166 -0.00007 0.00000 0.01879 0.02131 1.05296 A33 2.44991 -0.00113 0.00000 -0.10193 -0.10343 2.34648 A34 2.21534 0.00047 0.00000 0.00448 0.00191 2.21725 A35 1.91869 -0.00084 0.00000 -0.00340 -0.00124 1.91745 A36 2.14778 0.00038 0.00000 -0.00132 -0.00093 2.14685 A37 2.08069 -0.00088 0.00000 -0.00960 -0.01089 2.06980 A38 1.90520 0.00029 0.00000 -0.00462 -0.00226 1.90294 A39 1.80905 -0.00028 0.00000 -0.00898 -0.00959 1.79946 A40 1.79368 0.00024 0.00000 0.00232 0.00105 1.79473 A41 1.95812 0.00039 0.00000 0.01082 0.01169 1.96981 A42 1.91580 0.00035 0.00000 0.01201 0.01195 1.92774 A43 1.92578 0.00069 0.00000 0.00122 0.00112 1.92691 A44 2.28572 0.00083 0.00000 0.00459 0.00464 2.29036 A45 2.07160 -0.00152 0.00000 -0.00580 -0.00576 2.06585 A46 1.88561 -0.00090 0.00000 -0.00200 -0.00182 1.88380 A47 1.90003 0.00082 0.00000 0.00225 0.00075 1.90078 A48 2.39911 0.00028 0.00000 0.00018 0.00093 2.40004 A49 1.98404 -0.00109 0.00000 -0.00242 -0.00167 1.98236 D1 -0.01704 -0.00006 0.00000 -0.02311 -0.02329 -0.04032 D2 3.08082 -0.00002 0.00000 -0.02074 -0.02123 3.05959 D3 -3.05156 -0.00020 0.00000 -0.02333 -0.02322 -3.07478 D4 0.04630 -0.00016 0.00000 -0.02095 -0.02117 0.02513 D5 0.51451 0.00000 0.00000 0.03845 0.03847 0.55298 D6 2.63185 0.00071 0.00000 0.05280 0.05282 2.68467 D7 -1.63485 0.00024 0.00000 0.05507 0.05571 -1.57914 D8 -2.73305 0.00012 0.00000 0.03864 0.03839 -2.69466 D9 -0.61571 0.00083 0.00000 0.05299 0.05274 -0.56297 D10 1.40078 0.00036 0.00000 0.05527 0.05563 1.45641 D11 -0.11305 0.00005 0.00000 0.00027 0.00030 -0.11275 D12 3.02695 0.00015 0.00000 0.00842 0.00828 3.03523 D13 0.88343 0.00078 0.00000 0.02529 0.02369 0.90711 D14 3.07292 0.00001 0.00000 -0.00221 -0.00184 3.07107 D15 -0.07026 0.00011 0.00000 0.00594 0.00613 -0.06413 D16 -2.21379 0.00074 0.00000 0.02281 0.02154 -2.19225 D17 -0.27485 -0.00022 0.00000 0.00352 0.00368 -0.27117 D18 1.83768 0.00003 0.00000 -0.00333 -0.00347 1.83421 D19 -2.41786 -0.00001 0.00000 -0.00225 -0.00240 -2.42026 D20 2.86828 -0.00032 0.00000 -0.00437 -0.00400 2.86428 D21 -1.30237 -0.00006 0.00000 -0.01122 -0.01115 -1.31352 D22 0.72527 -0.00011 0.00000 -0.01014 -0.01008 0.71519 D23 -1.26966 -0.00072 0.00000 -0.04368 -0.04306 -1.31272 D24 0.84287 -0.00047 0.00000 -0.05053 -0.05021 0.79266 D25 2.87051 -0.00052 0.00000 -0.04945 -0.04914 2.82138 D26 -1.37854 0.00054 0.00000 0.07011 0.07063 -1.30791 D27 2.43521 0.00094 0.00000 0.14195 0.14106 2.57628 D28 0.58664 0.00009 0.00000 0.09535 0.09377 0.68041 D29 0.92898 0.00046 0.00000 0.05020 0.05098 0.97996 D30 -1.54045 0.00085 0.00000 0.12204 0.12142 -1.41903 D31 2.89416 0.00001 0.00000 0.07544 0.07412 2.96829 D32 2.87996 0.00013 0.00000 0.03879 0.03999 2.91996 D33 0.41053 0.00052 0.00000 0.11063 0.11043 0.52096 D34 -1.43804 -0.00033 0.00000 0.06403 0.06314 -1.37490 D35 0.75635 -0.00046 0.00000 0.01020 0.01010 0.76646 D36 2.89502 -0.00023 0.00000 0.01039 0.01022 2.90524 D37 -1.34290 -0.00022 0.00000 0.01694 0.01673 -1.32617 D38 -1.33720 -0.00037 0.00000 0.01639 0.01649 -1.32071 D39 0.80147 -0.00014 0.00000 0.01658 0.01660 0.81807 D40 2.84673 -0.00013 0.00000 0.02313 0.02311 2.86985 D41 2.90096 -0.00033 0.00000 0.01659 0.01669 2.91765 D42 -1.24356 -0.00010 0.00000 0.01678 0.01681 -1.22675 D43 0.80171 -0.00009 0.00000 0.02333 0.02332 0.82502 D44 -0.87426 0.00043 0.00000 -0.03242 -0.03260 -0.90686 D45 -2.99309 -0.00048 0.00000 -0.04984 -0.05017 -3.04326 D46 1.30781 -0.00025 0.00000 -0.04925 -0.04975 1.25806 D47 -3.00646 0.00040 0.00000 -0.03306 -0.03302 -3.03948 D48 1.15790 -0.00051 0.00000 -0.05049 -0.05059 1.10731 D49 -0.82439 -0.00027 0.00000 -0.04989 -0.05017 -0.87456 D50 1.23682 0.00031 0.00000 -0.03780 -0.03771 1.19911 D51 -0.88201 -0.00060 0.00000 -0.05523 -0.05528 -0.93729 D52 -2.86429 -0.00037 0.00000 -0.05464 -0.05486 -2.91915 D53 0.59028 0.00091 0.00000 0.08522 0.08432 0.67460 D54 -1.46123 0.00096 0.00000 0.09243 0.09209 -1.36914 D55 2.78123 0.00057 0.00000 0.08530 0.08429 2.86551 D56 -1.58613 0.00105 0.00000 0.10067 0.10032 -1.48581 D57 2.64554 0.00110 0.00000 0.10788 0.10808 2.75363 D58 0.60482 0.00071 0.00000 0.10075 0.10028 0.70510 D59 2.65945 0.00097 0.00000 0.09575 0.09542 2.75486 D60 0.60794 0.00102 0.00000 0.10296 0.10318 0.71112 D61 -1.43279 0.00063 0.00000 0.09583 0.09538 -1.33741 D62 0.37047 -0.00089 0.00000 -0.05443 -0.05661 0.31386 D63 2.47916 -0.00085 0.00000 -0.06431 -0.06513 2.41403 D64 -1.74737 -0.00012 0.00000 -0.04371 -0.04470 -1.79207 D65 1.10261 -0.00016 0.00000 0.03983 0.03850 1.14111 D66 -3.07189 -0.00013 0.00000 0.02995 0.02998 -3.04191 D67 -1.01522 0.00061 0.00000 0.05056 0.05041 -0.96482 D68 -2.09420 0.00011 0.00000 0.03504 0.03334 -2.06086 D69 0.01448 0.00015 0.00000 0.02516 0.02482 0.03931 D70 2.07114 0.00088 0.00000 0.04576 0.04525 2.11640 D71 -1.83454 0.00000 0.00000 -0.03192 -0.03125 -1.86579 D72 1.30344 0.00027 0.00000 -0.02745 -0.02695 1.27649 D73 -0.03571 -0.00007 0.00000 -0.01117 -0.01096 -0.04666 D74 3.10228 0.00020 0.00000 -0.00670 -0.00666 3.09562 D75 3.05321 0.00020 0.00000 -0.01551 -0.01575 3.03746 D76 -0.09199 0.00047 0.00000 -0.01104 -0.01145 -0.10344 D77 2.23745 -0.00094 0.00000 -0.04469 -0.04530 2.19215 D78 -0.89004 -0.00054 0.00000 -0.04525 -0.04582 -0.93586 D79 0.01241 -0.00019 0.00000 -0.03209 -0.03173 -0.01932 D80 -3.11508 0.00020 0.00000 -0.03265 -0.03225 3.13585 D81 -2.07392 -0.00093 0.00000 -0.05147 -0.05162 -2.12553 D82 1.08178 -0.00053 0.00000 -0.05202 -0.05214 1.02964 D83 -0.03410 0.00017 0.00000 0.02649 0.02619 -0.00790 D84 3.09536 -0.00015 0.00000 0.02706 0.02672 3.12208 D85 0.04313 -0.00006 0.00000 -0.01012 -0.01008 0.03305 D86 -3.09580 -0.00026 0.00000 -0.01343 -0.01326 -3.10906 Item Value Threshold Converged? Maximum Force 0.006038 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.297016 0.001800 NO RMS Displacement 0.075544 0.001200 NO Predicted change in Energy=-2.076167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531255 0.356575 -1.122749 2 6 0 2.229462 -0.853746 -0.995833 3 6 0 2.513204 -1.374616 0.241363 4 6 0 2.232361 -0.639178 1.489723 5 6 0 1.971354 0.835878 1.247831 6 6 0 1.052587 1.055155 0.050122 7 1 0 2.972531 -2.372019 0.344033 8 1 0 2.513947 -1.403653 -1.908771 9 1 0 1.254106 0.733042 -2.120941 10 1 0 1.321386 -1.109260 1.966695 11 1 0 3.081934 -0.765224 2.213927 12 1 0 1.527028 1.296339 2.167988 13 1 0 2.942940 1.361505 1.046719 14 1 0 0.963039 2.161215 -0.164239 15 6 0 -0.776514 -0.781843 0.316638 16 6 0 -0.415320 0.611921 0.447557 17 6 0 -1.416793 1.311594 -0.478643 18 8 0 -2.238470 0.385034 -1.086133 19 1 0 -0.369793 -1.615367 0.873221 20 1 0 -0.520769 0.994000 1.501388 21 6 0 -1.844689 -0.921721 -0.631430 22 8 0 -2.489195 -1.832104 -1.138724 23 8 0 -1.574330 2.494947 -0.749853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403025 0.000000 3 C 2.412892 1.372031 0.000000 4 C 2.882374 2.494802 1.475854 0.000000 5 C 2.458265 2.820546 2.488546 1.517374 0.000000 6 C 1.446639 2.474461 2.841437 2.516958 1.525360 7 H 3.416716 2.156976 1.102875 2.205265 3.479915 8 H 2.163774 1.103080 2.150331 3.494778 3.908202 9 H 1.102237 2.176024 3.407056 3.984577 3.445815 10 H 3.425986 3.109093 2.113673 1.130644 2.173197 11 H 3.846615 3.322214 2.141453 1.123448 2.174915 12 H 3.422298 3.889222 3.437794 2.168816 1.120776 13 H 2.776567 3.096515 2.884377 2.168849 1.122813 14 H 2.120928 3.374221 3.881961 3.491270 2.183382 15 C 2.948496 3.280799 3.343545 3.232616 3.321885 16 C 2.514004 3.350586 3.544728 3.108306 2.527213 17 C 3.165111 4.272162 4.814459 4.582172 3.832305 18 O 3.770011 4.637364 5.238036 5.260454 4.834591 19 H 3.389165 3.290830 2.961229 2.846792 3.410265 20 H 3.391638 4.148982 4.050062 3.201114 2.509974 21 C 3.643136 4.090981 4.467451 4.604504 4.602495 22 O 4.577619 4.821134 5.209408 5.533976 5.719289 23 O 3.788977 5.073764 5.715240 5.415656 4.394898 6 7 8 9 10 6 C 0.000000 7 H 3.939300 0.000000 8 H 3.466781 2.494626 0.000000 9 H 2.204060 4.320935 2.489514 0.000000 10 H 2.903480 2.637019 4.065477 4.484124 0.000000 11 H 3.480529 2.467845 4.210326 4.937290 1.810805 12 H 2.183718 4.344322 4.988380 4.334363 2.422749 13 H 2.158817 3.799190 4.070019 3.644337 3.095234 14 H 1.130194 4.984637 4.261102 2.439893 3.919859 15 C 2.605993 4.072437 4.020724 3.515691 2.689066 16 C 1.584033 4.515766 4.265610 3.065752 2.878609 17 C 2.538344 5.788952 4.986838 3.188349 4.397481 18 O 3.545588 6.066403 5.144084 3.659238 4.921916 19 H 3.135657 3.467520 4.012513 4.137279 2.076516 20 H 2.141346 4.987253 5.156300 4.042220 2.834387 21 C 3.573061 5.124501 4.567447 3.815681 4.099934 22 O 4.721635 5.685115 5.080155 4.642955 4.968567 23 O 3.100589 6.749658 5.766817 3.603365 5.362380 11 12 13 14 15 11 H 0.000000 12 H 2.582612 0.000000 13 H 2.429953 1.807290 0.000000 14 H 4.325440 2.550564 2.454783 0.000000 15 C 4.299721 3.612844 4.354457 3.452373 0.000000 16 C 4.152996 2.683473 3.492675 2.162054 1.445746 17 C 5.639296 3.958658 4.619144 2.546431 2.329144 18 O 6.365547 5.059522 5.687667 3.775496 2.338095 19 H 3.799297 3.708421 4.457137 4.137068 1.081651 20 H 4.072106 2.174681 3.512700 2.517616 2.150036 21 C 5.691412 4.911722 5.563335 4.195963 1.435060 22 O 6.589080 6.070548 6.669587 5.367880 2.480807 23 O 6.410421 4.423673 4.991802 2.625370 3.537127 16 17 18 19 20 16 C 0.000000 17 C 1.533081 0.000000 18 O 2.393233 1.379388 0.000000 19 H 2.268055 3.389815 3.366397 0.000000 20 H 1.125905 2.196417 3.164902 2.688156 0.000000 21 C 2.357832 2.279065 1.438551 2.218206 3.157794 22 O 3.576382 3.386531 2.231889 2.930318 4.339557 23 O 2.514534 1.224212 2.237386 4.580389 2.903605 21 22 23 21 C 0.000000 22 O 1.225370 0.000000 23 O 3.429393 4.439771 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046482 -0.283241 -1.397421 2 6 0 -1.894249 0.834212 -1.364726 3 6 0 -2.595232 1.151126 -0.228655 4 6 0 -2.610387 0.274639 0.958646 5 6 0 -2.109710 -1.124775 0.653051 6 6 0 -0.856423 -1.096126 -0.215957 7 1 0 -3.183422 2.082050 -0.167448 8 1 0 -1.959538 1.480438 -2.256306 9 1 0 -0.440654 -0.491674 -2.294334 10 1 0 -1.947797 0.748506 1.742724 11 1 0 -3.645755 0.226072 1.391992 12 1 0 -1.906258 -1.670288 1.610736 13 1 0 -2.904951 -1.697134 0.104686 14 1 0 -0.571686 -2.149805 -0.509254 15 6 0 0.569734 0.833151 0.801476 16 6 0 0.360398 -0.590666 0.663258 17 6 0 1.670308 -1.066966 0.024813 18 8 0 2.514949 0.001400 -0.194022 19 1 0 -0.083583 1.543346 1.290114 20 1 0 0.193597 -1.106118 1.650248 21 6 0 1.845950 1.193813 0.253212 22 8 0 2.495030 2.217267 0.072187 23 8 0 2.045847 -2.183216 -0.309331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3402193 0.6538837 0.5339657 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.1850328817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.012184 0.005250 -0.003974 Ang= 1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.311967180465E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 -0.000203615 -0.001567316 -0.000393292 2 6 -0.000041954 0.001235269 0.000557778 3 6 -0.001888075 0.000684367 -0.001659038 4 6 -0.000062653 -0.000035942 -0.000149838 5 6 0.000116536 -0.000805114 0.000425464 6 6 0.007499207 0.001670435 -0.001706529 7 1 -0.000303383 0.000022102 -0.000443414 8 1 -0.000402947 -0.000198010 0.000002028 9 1 0.000648855 0.000296569 -0.000014937 10 1 0.000851190 0.000109271 0.000895650 11 1 0.000228624 0.000194656 -0.000238814 12 1 -0.000207321 -0.000015745 -0.000210970 13 1 0.000026311 0.000025895 0.000375799 14 1 -0.000835967 0.000204224 0.001292183 15 6 0.001549271 -0.003123662 0.002006488 16 6 -0.007366029 0.000008959 0.001274185 17 6 0.000348144 0.000063990 -0.000839039 18 8 0.000293762 0.000341572 -0.000686859 19 1 -0.000548268 0.000101246 0.000757593 20 1 0.000240840 0.001012426 -0.000462286 21 6 0.000504302 -0.000028414 -0.001352414 22 8 -0.000109609 0.000415682 0.000484671 23 8 -0.000337221 -0.000612459 0.000085592 ------------------------------------------------------------------- Cartesian Forces: Max 0.007499207 RMS 0.001514019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005454354 RMS 0.000620689 Search for a saddle point. Step number 81 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 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00586 0.00020 0.00378 0.00804 0.01062 Eigenvalues --- 0.01355 0.01583 0.01822 0.01961 0.02237 Eigenvalues --- 0.02565 0.02648 0.03136 0.03159 0.03320 Eigenvalues --- 0.03663 0.03789 0.03966 0.04052 0.04227 Eigenvalues --- 0.04577 0.04931 0.05505 0.05638 0.06078 Eigenvalues --- 0.06460 0.06734 0.06818 0.07391 0.08407 Eigenvalues --- 0.09616 0.09826 0.10133 0.11114 0.12543 Eigenvalues --- 0.13342 0.14324 0.15080 0.20739 0.22815 Eigenvalues --- 0.25767 0.27904 0.29688 0.31152 0.34224 Eigenvalues --- 0.35555 0.37790 0.38497 0.39603 0.39644 Eigenvalues --- 0.39675 0.40158 0.40274 0.40673 0.41533 Eigenvalues --- 0.43298 0.44153 0.45921 0.51829 0.58109 Eigenvalues --- 0.63169 0.93244 0.94515 Eigenvectors required to have negative eigenvalues: D53 D40 D55 D54 D50 1 0.17145 -0.17114 0.16671 0.16487 0.16305 D39 D43 D37 D47 D38 1 -0.15718 -0.15563 -0.15341 0.15288 -0.15175 RFO step: Lambda0=1.007832241D-03 Lambda=-2.74247848D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.06254516 RMS(Int)= 0.00486003 Iteration 2 RMS(Cart)= 0.00765362 RMS(Int)= 0.00076560 Iteration 3 RMS(Cart)= 0.00001182 RMS(Int)= 0.00076555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65133 -0.00166 0.00000 -0.00490 -0.00518 2.64615 R2 2.73375 0.00030 0.00000 0.00164 0.00109 2.73484 R3 2.08293 -0.00005 0.00000 -0.00130 -0.00130 2.08162 R4 2.59276 -0.00094 0.00000 0.00101 0.00130 2.59406 R5 2.08452 -0.00001 0.00000 0.00013 0.00013 2.08465 R6 2.78896 0.00041 0.00000 0.00375 0.00438 2.79334 R7 2.08413 -0.00019 0.00000 0.00003 0.00003 2.08416 R8 6.31838 -0.00017 0.00000 -0.26035 -0.26107 6.05731 R9 2.86742 -0.00006 0.00000 -0.00057 0.00044 2.86786 R10 2.13661 -0.00035 0.00000 -0.00126 -0.00126 2.13535 R11 2.12301 0.00000 0.00000 -0.00060 -0.00060 2.12241 R12 2.88251 0.00031 0.00000 0.00040 0.00070 2.88321 R13 2.11796 -0.00010 0.00000 -0.00178 -0.00178 2.11618 R14 2.12181 -0.00003 0.00000 0.00055 0.00055 2.12235 R15 2.13576 0.00002 0.00000 -0.00361 -0.00361 2.13215 R16 2.99339 0.00545 0.00000 -0.00178 -0.00141 2.99198 R17 2.73206 0.00095 0.00000 0.00030 -0.00058 2.73149 R18 2.04402 0.00011 0.00000 -0.00008 -0.00008 2.04395 R19 2.71187 0.00043 0.00000 0.00146 0.00132 2.71319 R20 2.89710 0.00022 0.00000 0.00073 0.00051 2.89762 R21 2.12765 -0.00011 0.00000 -0.00235 -0.00235 2.12531 R22 2.60667 -0.00003 0.00000 0.00044 0.00091 2.60758 R23 2.31343 -0.00057 0.00000 -0.00014 -0.00014 2.31328 R24 2.71847 0.00040 0.00000 -0.00433 -0.00380 2.71467 R25 2.31561 -0.00045 0.00000 0.00051 0.00051 2.31612 A1 2.10354 0.00015 0.00000 -0.01147 -0.01190 2.09164 A2 2.09634 -0.00017 0.00000 0.00577 0.00598 2.10233 A3 2.07841 0.00004 0.00000 0.00502 0.00522 2.08363 A4 2.10828 0.00007 0.00000 0.00119 0.00164 2.10992 A5 2.07547 -0.00005 0.00000 0.00044 0.00020 2.07568 A6 2.09868 -0.00002 0.00000 -0.00176 -0.00199 2.09669 A7 2.13436 0.00046 0.00000 0.00202 0.00108 2.13543 A8 2.10994 -0.00021 0.00000 -0.00943 -0.00963 2.10031 A9 1.31762 0.00020 0.00000 0.02673 0.02709 1.34472 A10 2.03887 -0.00025 0.00000 0.00730 0.00829 2.04716 A11 1.27174 0.00092 0.00000 0.02243 0.02224 1.29398 A12 2.17489 -0.00071 0.00000 -0.04069 -0.04066 2.13423 A13 1.96309 -0.00026 0.00000 -0.00946 -0.00967 1.95342 A14 1.87861 0.00012 0.00000 0.00433 0.00440 1.88300 A15 1.92351 0.00032 0.00000 0.00389 0.00396 1.92747 A16 1.91010 0.00024 0.00000 0.00105 0.00109 1.91118 A17 1.91974 -0.00015 0.00000 0.00490 0.00500 1.92474 A18 1.86576 -0.00026 0.00000 -0.00454 -0.00458 1.86119 A19 1.94822 -0.00025 0.00000 -0.00698 -0.00740 1.94082 A20 1.91420 0.00000 0.00000 0.01129 0.01157 1.92577 A21 1.91218 0.00016 0.00000 -0.00699 -0.00712 1.90506 A22 1.92495 0.00036 0.00000 0.00412 0.00424 1.92919 A23 1.88943 -0.00019 0.00000 -0.00706 -0.00704 1.88239 A24 1.87316 -0.00007 0.00000 0.00576 0.00573 1.87889 A25 1.94753 0.00010 0.00000 -0.01472 -0.01565 1.93188 A26 1.92307 0.00045 0.00000 0.01509 0.01508 1.93815 A27 1.95511 -0.00087 0.00000 -0.00379 -0.00303 1.95208 A28 1.91488 -0.00002 0.00000 0.00274 0.00340 1.91828 A29 1.89752 0.00058 0.00000 -0.00039 -0.00063 1.89688 A30 1.82141 -0.00025 0.00000 0.00226 0.00195 1.82336 A31 1.49787 0.00058 0.00000 0.03261 0.03268 1.53056 A32 1.05296 0.00065 0.00000 0.06732 0.07015 1.12311 A33 2.34648 -0.00111 0.00000 -0.09368 -0.09425 2.25223 A34 2.21725 0.00058 0.00000 -0.00043 -0.00555 2.21170 A35 1.91745 -0.00050 0.00000 -0.00108 -0.00098 1.91647 A36 2.14685 -0.00008 0.00000 -0.00104 0.00292 2.14978 A37 2.06980 -0.00092 0.00000 -0.00246 -0.00243 2.06737 A38 1.90294 0.00019 0.00000 -0.01652 -0.01581 1.88713 A39 1.79946 0.00004 0.00000 -0.00736 -0.00764 1.79182 A40 1.79473 0.00026 0.00000 -0.00073 -0.00161 1.79312 A41 1.96981 0.00030 0.00000 0.01047 0.01045 1.98026 A42 1.92774 0.00017 0.00000 0.01799 0.01826 1.94600 A43 1.92691 -0.00009 0.00000 -0.00179 -0.00276 1.92414 A44 2.29036 0.00045 0.00000 0.00041 0.00085 2.29121 A45 2.06585 -0.00036 0.00000 0.00154 0.00199 2.06783 A46 1.88380 0.00016 0.00000 0.00220 0.00182 1.88562 A47 1.90078 0.00016 0.00000 -0.00063 -0.00149 1.89929 A48 2.40004 0.00001 0.00000 -0.00331 -0.00288 2.39716 A49 1.98236 -0.00017 0.00000 0.00394 0.00436 1.98673 D1 -0.04032 -0.00007 0.00000 -0.03154 -0.03150 -0.07182 D2 3.05959 0.00005 0.00000 -0.03526 -0.03538 3.02421 D3 -3.07478 -0.00027 0.00000 -0.02446 -0.02446 -3.09924 D4 0.02513 -0.00014 0.00000 -0.02819 -0.02834 -0.00321 D5 0.55298 0.00006 0.00000 0.06467 0.06449 0.61747 D6 2.68467 0.00042 0.00000 0.06864 0.06852 2.75319 D7 -1.57914 -0.00014 0.00000 0.07859 0.07860 -1.50054 D8 -2.69466 0.00024 0.00000 0.05772 0.05759 -2.63707 D9 -0.56297 0.00060 0.00000 0.06170 0.06162 -0.50135 D10 1.45641 0.00004 0.00000 0.07165 0.07169 1.52810 D11 -0.11275 -0.00013 0.00000 -0.01770 -0.01774 -0.13049 D12 3.03523 0.00026 0.00000 0.00212 0.00192 3.03715 D13 0.90711 0.00099 0.00000 0.03571 0.03521 0.94232 D14 3.07107 -0.00026 0.00000 -0.01398 -0.01387 3.05720 D15 -0.06413 0.00013 0.00000 0.00583 0.00579 -0.05834 D16 -2.19225 0.00086 0.00000 0.03943 0.03908 -2.15317 D17 -0.27117 0.00032 0.00000 0.02571 0.02571 -0.24546 D18 1.83421 0.00053 0.00000 0.02410 0.02405 1.85826 D19 -2.42026 0.00047 0.00000 0.02323 0.02323 -2.39703 D20 2.86428 -0.00006 0.00000 0.00660 0.00656 2.87083 D21 -1.31352 0.00016 0.00000 0.00498 0.00490 -1.30863 D22 0.71519 0.00009 0.00000 0.00412 0.00407 0.71926 D23 -1.31272 -0.00047 0.00000 -0.03040 -0.03025 -1.34297 D24 0.79266 -0.00025 0.00000 -0.03201 -0.03191 0.76075 D25 2.82138 -0.00032 0.00000 -0.03288 -0.03273 2.78864 D26 -1.30791 0.00019 0.00000 0.02095 0.02145 -1.28646 D27 2.57628 0.00042 0.00000 0.10066 0.09757 2.67385 D28 0.68041 -0.00031 0.00000 0.02004 0.01976 0.70017 D29 0.97996 0.00006 0.00000 -0.00730 -0.00611 0.97385 D30 -1.41903 0.00029 0.00000 0.07242 0.07001 -1.34902 D31 2.96829 -0.00045 0.00000 -0.00820 -0.00780 2.96049 D32 2.91996 0.00037 0.00000 0.01810 0.01922 2.93917 D33 0.52096 0.00059 0.00000 0.09781 0.09533 0.61630 D34 -1.37490 -0.00014 0.00000 0.01719 0.01753 -1.35738 D35 0.76646 -0.00064 0.00000 0.01131 0.01128 0.77774 D36 2.90524 -0.00035 0.00000 0.01971 0.01971 2.92495 D37 -1.32617 -0.00034 0.00000 0.02921 0.02925 -1.29692 D38 -1.32071 -0.00078 0.00000 0.01121 0.01120 -1.30951 D39 0.81807 -0.00050 0.00000 0.01961 0.01964 0.83771 D40 2.86985 -0.00049 0.00000 0.02912 0.02918 2.89902 D41 2.91765 -0.00052 0.00000 0.01324 0.01320 2.93085 D42 -1.22675 -0.00024 0.00000 0.02164 0.02163 -1.20512 D43 0.82502 -0.00023 0.00000 0.03115 0.03117 0.85620 D44 -0.90686 0.00036 0.00000 -0.05720 -0.05721 -0.96408 D45 -3.04326 -0.00027 0.00000 -0.06833 -0.06809 -3.11136 D46 1.25806 -0.00027 0.00000 -0.07224 -0.07186 1.18620 D47 -3.03948 0.00028 0.00000 -0.06971 -0.06985 -3.10933 D48 1.10731 -0.00034 0.00000 -0.08084 -0.08073 1.02658 D49 -0.87456 -0.00035 0.00000 -0.08475 -0.08449 -0.95905 D50 1.19911 0.00028 0.00000 -0.07483 -0.07499 1.12412 D51 -0.93729 -0.00034 0.00000 -0.08595 -0.08587 -1.02316 D52 -2.91915 -0.00035 0.00000 -0.08986 -0.08963 -3.00879 D53 0.67460 0.00077 0.00000 0.01034 0.01031 0.68491 D54 -1.36914 0.00089 0.00000 0.02597 0.02628 -1.34286 D55 2.86551 0.00058 0.00000 0.01638 0.01613 2.88164 D56 -1.48581 0.00082 0.00000 0.03194 0.03262 -1.45319 D57 2.75363 0.00093 0.00000 0.04757 0.04859 2.80222 D58 0.70510 0.00063 0.00000 0.03798 0.03843 0.74353 D59 2.75486 0.00070 0.00000 0.02781 0.02800 2.78286 D60 0.71112 0.00081 0.00000 0.04344 0.04396 0.75508 D61 -1.33741 0.00051 0.00000 0.03385 0.03381 -1.30360 D62 0.31386 -0.00107 0.00000 -0.00187 -0.00272 0.31115 D63 2.41403 -0.00116 0.00000 -0.02499 -0.02545 2.38858 D64 -1.79207 -0.00064 0.00000 0.00119 0.00074 -1.79133 D65 1.14111 0.00008 0.00000 0.13392 0.13370 1.27481 D66 -3.04191 -0.00001 0.00000 0.11079 0.11096 -2.93095 D67 -0.96482 0.00050 0.00000 0.13697 0.13716 -0.82766 D68 -2.06086 0.00003 0.00000 0.08668 0.08629 -1.97457 D69 0.03931 -0.00006 0.00000 0.06355 0.06356 0.10286 D70 2.11640 0.00045 0.00000 0.08973 0.08975 2.20615 D71 -1.86579 0.00041 0.00000 -0.02570 -0.02600 -1.89180 D72 1.27649 0.00046 0.00000 -0.02321 -0.02331 1.25318 D73 -0.04666 0.00006 0.00000 -0.03514 -0.03503 -0.08169 D74 3.09562 0.00012 0.00000 -0.03265 -0.03233 3.06328 D75 3.03746 0.00004 0.00000 -0.08007 -0.08076 2.95670 D76 -0.10344 0.00010 0.00000 -0.07758 -0.07807 -0.18151 D77 2.19215 -0.00079 0.00000 -0.08600 -0.08588 2.10627 D78 -0.93586 -0.00055 0.00000 -0.10023 -0.10014 -1.03600 D79 -0.01932 0.00004 0.00000 -0.07369 -0.07370 -0.09302 D80 3.13585 0.00028 0.00000 -0.08793 -0.08796 3.04790 D81 -2.12553 -0.00054 0.00000 -0.09430 -0.09420 -2.21973 D82 1.02964 -0.00031 0.00000 -0.10853 -0.10846 0.92119 D83 -0.00790 -0.00002 0.00000 0.05496 0.05511 0.04720 D84 3.12208 -0.00021 0.00000 0.06713 0.06729 -3.09381 D85 0.03305 -0.00001 0.00000 -0.01378 -0.01399 0.01906 D86 -3.10906 -0.00005 0.00000 -0.01562 -0.01598 -3.12504 Item Value Threshold Converged? Maximum Force 0.005454 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.354260 0.001800 NO RMS Displacement 0.067252 0.001200 NO Predicted change in Energy=-1.148219D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522363 0.398029 -1.123623 2 6 0 2.154815 -0.845269 -1.001129 3 6 0 2.411719 -1.386618 0.233900 4 6 0 2.191454 -0.635798 1.487994 5 6 0 1.996139 0.847512 1.233487 6 6 0 1.051609 1.086183 0.059285 7 1 0 2.819850 -2.407529 0.320701 8 1 0 2.406925 -1.408107 -1.915783 9 1 0 1.283830 0.807537 -2.118013 10 1 0 1.269788 -1.057400 1.987626 11 1 0 3.045792 -0.799691 2.198394 12 1 0 1.611972 1.353379 2.155733 13 1 0 2.986736 1.311136 0.978284 14 1 0 0.946974 2.193418 -0.130730 15 6 0 -0.734382 -0.784734 0.353532 16 6 0 -0.402402 0.616859 0.474470 17 6 0 -1.407550 1.285201 -0.471133 18 8 0 -2.136875 0.328174 -1.146579 19 1 0 -0.387032 -1.588722 0.988222 20 1 0 -0.498530 1.010870 1.523461 21 6 0 -1.728701 -0.962878 -0.666761 22 8 0 -2.301728 -1.898249 -1.213489 23 8 0 -1.641502 2.465171 -0.697959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400282 0.000000 3 C 2.412216 1.372718 0.000000 4 C 2.887390 2.498190 1.478174 0.000000 5 C 2.445908 2.807881 2.482583 1.517607 0.000000 6 C 1.447217 2.464153 2.827567 2.511110 1.525729 7 H 3.411846 2.151781 1.102889 2.212800 3.479507 8 H 2.161503 1.103149 2.149795 3.496939 3.895441 9 H 1.101548 2.176652 3.408510 3.988770 3.426592 10 H 3.444116 3.124249 2.118478 1.129977 2.173707 11 H 3.845928 3.321575 2.146105 1.123131 2.178554 12 H 3.416855 3.885165 3.441020 2.176810 1.119832 13 H 2.719589 3.043066 2.857032 2.163985 1.123101 14 H 2.130805 3.383798 3.885240 3.489049 2.184788 15 C 2.945134 3.191588 3.205391 3.141608 3.300651 16 C 2.511277 3.294628 3.462813 3.053600 2.526323 17 C 3.130050 4.184524 4.714075 4.525621 3.831762 18 O 3.659977 4.451599 5.053310 5.157969 4.797524 19 H 3.471723 3.312285 2.905660 2.793998 3.416855 20 H 3.386243 4.105977 3.985031 3.154170 2.516773 21 C 3.553900 3.899658 4.258383 4.485261 4.556632 22 O 4.461462 4.584173 4.957145 5.392632 5.656727 23 O 3.803197 5.046082 5.668619 5.393139 4.424900 6 7 8 9 10 6 C 0.000000 7 H 3.924416 0.000000 8 H 3.458216 2.484192 0.000000 9 H 2.207306 4.317792 2.492252 0.000000 10 H 2.891548 2.646542 4.080769 4.509375 0.000000 11 H 3.479809 2.482322 4.207704 4.931436 1.806939 12 H 2.186434 4.355541 4.983472 4.320941 2.440738 13 H 2.154038 3.780045 4.013240 3.569392 3.094615 14 H 1.128283 4.988002 4.276547 2.446105 3.893515 15 C 2.603206 3.907315 3.925073 3.566096 2.600252 16 C 1.583286 4.421931 4.207864 3.098501 2.808737 17 C 2.523572 5.668701 4.887857 3.191223 4.324513 18 O 3.492151 5.848599 4.924679 3.588133 4.832019 19 H 3.176119 3.376407 4.033864 4.264099 2.006531 20 H 2.133639 4.913628 5.110922 4.059370 2.760460 21 C 3.529295 4.873542 4.343004 3.783628 4.005701 22 O 4.666012 5.370630 4.785903 4.582103 4.869281 23 O 3.118954 6.684649 5.733684 3.649914 5.300611 11 12 13 14 15 11 H 0.000000 12 H 2.587155 0.000000 13 H 2.438800 1.810565 0.000000 14 H 4.334577 2.525035 2.483740 0.000000 15 C 4.206359 3.650320 4.316215 3.454108 0.000000 16 C 4.107137 2.725218 3.496013 2.161625 1.445441 17 C 5.595123 4.002822 4.627227 2.546471 2.327629 18 O 6.270643 5.100016 5.633174 3.744490 2.335783 19 H 3.724429 3.743669 4.448774 4.163678 1.081610 20 H 4.036817 2.229641 3.540403 2.494845 2.156051 21 C 5.570595 4.948901 5.487500 4.172382 1.435759 22 O 6.437682 6.102605 6.562917 5.335557 2.480331 23 O 6.404601 4.468191 5.055905 2.663795 3.534173 16 17 18 19 20 16 C 0.000000 17 C 1.533352 0.000000 18 O 2.391555 1.379870 0.000000 19 H 2.264678 3.380918 3.360628 0.000000 20 H 1.124664 2.209068 3.206145 2.656463 0.000000 21 C 2.357339 2.279313 1.436540 2.220524 3.194696 22 O 3.575250 3.388953 2.233521 2.934178 4.382396 23 O 2.515197 1.224138 2.239064 4.566284 2.890689 21 22 23 21 C 0.000000 22 O 1.225639 0.000000 23 O 3.429300 4.443096 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994122 -0.281045 -1.419969 2 6 0 -1.779081 0.875928 -1.342246 3 6 0 -2.476077 1.179189 -0.199187 4 6 0 -2.572958 0.242449 0.940168 5 6 0 -2.128630 -1.158342 0.561370 6 6 0 -0.840419 -1.126582 -0.255547 7 1 0 -3.011632 2.139320 -0.111465 8 1 0 -1.796356 1.567729 -2.201345 9 1 0 -0.406314 -0.497099 -2.326175 10 1 0 -1.914282 0.635732 1.769820 11 1 0 -3.620955 0.222679 1.343574 12 1 0 -1.996383 -1.786242 1.479126 13 1 0 -2.924147 -1.639471 -0.068730 14 1 0 -0.547472 -2.175082 -0.551949 15 6 0 0.520377 0.786463 0.869252 16 6 0 0.340116 -0.634873 0.677917 17 6 0 1.665513 -1.060224 0.034826 18 8 0 2.448613 0.046554 -0.221767 19 1 0 -0.104367 1.444069 1.458429 20 1 0 0.147710 -1.194554 1.634267 21 6 0 1.756267 1.205076 0.270301 22 8 0 2.354308 2.257696 0.079181 23 8 0 2.100615 -2.164913 -0.263271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3225931 0.6844888 0.5508463 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.2044082904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.009358 0.006356 -0.004148 Ang= -1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.319604111250E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 -0.001413973 -0.001174904 -0.001637084 2 6 0.000539913 0.001484692 -0.001618497 3 6 -0.002819350 0.000250702 0.000240700 4 6 0.000124468 -0.000652086 -0.000707016 5 6 0.000902524 -0.000621445 0.000628768 6 6 0.008743472 0.002043108 -0.001059504 7 1 -0.000837117 -0.000041343 0.000639414 8 1 -0.000124516 -0.000183000 -0.000089352 9 1 0.000468415 0.000135985 -0.000058136 10 1 0.001399609 -0.000009495 0.001228218 11 1 0.000644388 0.000387512 -0.000704272 12 1 -0.000528597 -0.000595937 -0.000163807 13 1 0.000097674 0.000768598 0.001261975 14 1 -0.000095475 0.000396619 0.000685349 15 6 0.004082144 -0.003866100 0.002701570 16 6 -0.008054735 0.001566404 0.001584539 17 6 0.000388856 0.001262526 0.000530420 18 8 -0.001281602 0.000388070 -0.001555233 19 1 -0.000714464 -0.000732135 -0.000093078 20 1 -0.001398274 0.000770939 -0.000531921 21 6 -0.000582421 -0.001253140 -0.001033486 22 8 0.000205303 0.001389771 0.000519052 23 8 0.000253754 -0.001715342 -0.000768622 ------------------------------------------------------------------- Cartesian Forces: Max 0.008743472 RMS 0.001867540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007275847 RMS 0.000868670 Search for a saddle point. Step number 82 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 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00506 0.00184 0.00374 0.00808 0.01063 Eigenvalues --- 0.01348 0.01568 0.01821 0.01963 0.02242 Eigenvalues --- 0.02602 0.02669 0.03137 0.03165 0.03332 Eigenvalues --- 0.03686 0.03789 0.03970 0.04043 0.04207 Eigenvalues --- 0.04578 0.04914 0.05447 0.05643 0.06076 Eigenvalues --- 0.06461 0.06743 0.06833 0.07450 0.08389 Eigenvalues --- 0.09619 0.09823 0.10152 0.11118 0.12575 Eigenvalues --- 0.13318 0.14298 0.15107 0.20747 0.22840 Eigenvalues --- 0.25722 0.27905 0.29684 0.31124 0.34222 Eigenvalues --- 0.35559 0.37766 0.38502 0.39602 0.39648 Eigenvalues --- 0.39676 0.40164 0.40252 0.40671 0.41498 Eigenvalues --- 0.43309 0.44159 0.45954 0.51897 0.58157 Eigenvalues --- 0.63374 0.93236 0.94521 Eigenvectors required to have negative eigenvalues: D27 D33 D30 R8 D54 1 -0.22619 -0.22581 -0.21014 0.20379 -0.20214 D53 D60 D55 D59 D57 1 -0.19488 -0.19471 -0.19307 -0.18745 -0.18725 RFO step: Lambda0=2.743219775D-03 Lambda=-9.99873286D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07501804 RMS(Int)= 0.00251925 Iteration 2 RMS(Cart)= 0.00338044 RMS(Int)= 0.00096007 Iteration 3 RMS(Cart)= 0.00000755 RMS(Int)= 0.00096005 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64615 -0.00098 0.00000 0.00395 0.00446 2.65061 R2 2.73484 0.00118 0.00000 0.00138 0.00125 2.73609 R3 2.08162 0.00000 0.00000 -0.00001 -0.00001 2.08161 R4 2.59406 0.00136 0.00000 -0.00230 -0.00164 2.59242 R5 2.08465 0.00014 0.00000 -0.00028 -0.00028 2.08437 R6 2.79334 -0.00017 0.00000 0.00116 0.00097 2.79432 R7 2.08416 -0.00022 0.00000 -0.00057 -0.00057 2.08359 R8 6.05731 -0.00047 0.00000 0.11455 0.11388 6.17119 R9 2.86786 0.00060 0.00000 -0.00215 -0.00169 2.86617 R10 2.13535 -0.00059 0.00000 0.00026 0.00026 2.13561 R11 2.12241 -0.00001 0.00000 -0.00162 -0.00162 2.12079 R12 2.88321 0.00159 0.00000 0.00428 0.00483 2.88804 R13 2.11618 -0.00022 0.00000 -0.00082 -0.00082 2.11536 R14 2.12235 0.00012 0.00000 0.00015 0.00015 2.12250 R15 2.13215 0.00028 0.00000 -0.00049 -0.00049 2.13166 R16 2.99198 0.00728 0.00000 0.00559 0.00561 2.99759 R17 2.73149 0.00199 0.00000 0.00414 0.00292 2.73440 R18 2.04395 0.00026 0.00000 0.00007 0.00007 2.04402 R19 2.71319 0.00143 0.00000 0.00187 0.00134 2.71453 R20 2.89762 0.00036 0.00000 0.00091 0.00091 2.89853 R21 2.12531 -0.00011 0.00000 -0.00234 -0.00234 2.12296 R22 2.60758 0.00100 0.00000 -0.00248 -0.00160 2.60598 R23 2.31328 -0.00156 0.00000 -0.00129 -0.00129 2.31199 R24 2.71467 0.00104 0.00000 0.00196 0.00251 2.71717 R25 2.31612 -0.00139 0.00000 -0.00131 -0.00131 2.31482 A1 2.09164 -0.00010 0.00000 0.00227 0.00169 2.09332 A2 2.10233 -0.00008 0.00000 -0.00295 -0.00273 2.09960 A3 2.08363 0.00022 0.00000 0.00161 0.00187 2.08550 A4 2.10992 -0.00022 0.00000 -0.00394 -0.00352 2.10640 A5 2.07568 0.00016 0.00000 0.00141 0.00116 2.07684 A6 2.09669 0.00006 0.00000 0.00267 0.00246 2.09915 A7 2.13543 0.00066 0.00000 -0.00002 -0.00099 2.13444 A8 2.10031 -0.00007 0.00000 0.01328 0.01364 2.11395 A9 1.34472 0.00025 0.00000 -0.03914 -0.03912 1.30559 A10 2.04716 -0.00060 0.00000 -0.01307 -0.01248 2.03468 A11 1.29398 0.00142 0.00000 0.00941 0.00799 1.30196 A12 2.13423 -0.00112 0.00000 0.02767 0.02889 2.16312 A13 1.95342 0.00007 0.00000 -0.00817 -0.00830 1.94512 A14 1.88300 -0.00007 0.00000 -0.00468 -0.00484 1.87816 A15 1.92747 0.00025 0.00000 0.00582 0.00602 1.93350 A16 1.91118 0.00030 0.00000 -0.00110 -0.00142 1.90976 A17 1.92474 -0.00035 0.00000 0.00577 0.00611 1.93085 A18 1.86119 -0.00020 0.00000 0.00258 0.00258 1.86376 A19 1.94082 -0.00043 0.00000 -0.01362 -0.01429 1.92653 A20 1.92577 -0.00019 0.00000 0.00551 0.00538 1.93115 A21 1.90506 0.00036 0.00000 0.00324 0.00378 1.90883 A22 1.92919 0.00063 0.00000 0.00447 0.00487 1.93405 A23 1.88239 -0.00009 0.00000 0.00431 0.00433 1.88672 A24 1.87889 -0.00026 0.00000 -0.00362 -0.00374 1.87515 A25 1.93188 0.00047 0.00000 -0.00657 -0.00643 1.92545 A26 1.93815 0.00008 0.00000 0.00620 0.00643 1.94457 A27 1.95208 -0.00125 0.00000 0.00229 0.00150 1.95358 A28 1.91828 0.00002 0.00000 0.00361 0.00361 1.92189 A29 1.89688 0.00065 0.00000 0.00180 0.00138 1.89827 A30 1.82336 0.00002 0.00000 -0.00722 -0.00633 1.81704 A31 1.53056 0.00102 0.00000 -0.03894 -0.03950 1.49106 A32 1.12311 0.00052 0.00000 -0.05892 -0.05356 1.06955 A33 2.25223 -0.00078 0.00000 0.08959 0.08897 2.34120 A34 2.21170 0.00092 0.00000 0.02892 0.02369 2.23540 A35 1.91647 -0.00083 0.00000 -0.00585 -0.00436 1.91211 A36 2.14978 -0.00013 0.00000 -0.01762 -0.01533 2.13445 A37 2.06737 -0.00148 0.00000 0.00619 0.00343 2.07079 A38 1.88713 0.00042 0.00000 -0.01335 -0.01106 1.87607 A39 1.79182 0.00069 0.00000 0.00546 0.00552 1.79735 A40 1.79312 0.00041 0.00000 0.00019 -0.00012 1.79299 A41 1.98026 0.00008 0.00000 0.00045 0.00134 1.98160 A42 1.94600 -0.00012 0.00000 -0.00015 -0.00021 1.94580 A43 1.92414 0.00019 0.00000 0.00407 0.00366 1.92780 A44 2.29121 0.00081 0.00000 0.00366 0.00387 2.29507 A45 2.06783 -0.00100 0.00000 -0.00773 -0.00753 2.06030 A46 1.88562 -0.00016 0.00000 -0.00569 -0.00540 1.88022 A47 1.89929 0.00045 0.00000 0.00665 0.00548 1.90477 A48 2.39716 0.00035 0.00000 0.00316 0.00375 2.40090 A49 1.98673 -0.00080 0.00000 -0.00981 -0.00922 1.97750 D1 -0.07182 0.00017 0.00000 -0.00076 -0.00093 -0.07276 D2 3.02421 0.00027 0.00000 0.00274 0.00199 3.02620 D3 -3.09924 -0.00013 0.00000 -0.01030 -0.00982 -3.10906 D4 -0.00321 -0.00003 0.00000 -0.00679 -0.00690 -0.01011 D5 0.61747 -0.00009 0.00000 -0.00035 -0.00002 0.61745 D6 2.75319 0.00033 0.00000 0.00398 0.00453 2.75772 D7 -1.50054 -0.00039 0.00000 0.00037 0.00169 -1.49886 D8 -2.63707 0.00019 0.00000 0.00878 0.00850 -2.62858 D9 -0.50135 0.00060 0.00000 0.01311 0.01305 -0.48830 D10 1.52810 -0.00011 0.00000 0.00950 0.01020 1.53830 D11 -0.13049 -0.00045 0.00000 0.03209 0.03198 -0.09851 D12 3.03715 0.00008 0.00000 0.02332 0.02277 3.05993 D13 0.94232 0.00125 0.00000 0.01150 0.00953 0.95186 D14 3.05720 -0.00055 0.00000 0.02858 0.02906 3.08626 D15 -0.05834 -0.00002 0.00000 0.01981 0.01985 -0.03849 D16 -2.15317 0.00115 0.00000 0.00799 0.00661 -2.14656 D17 -0.24546 0.00052 0.00000 -0.05887 -0.05868 -0.30414 D18 1.85826 0.00089 0.00000 -0.06831 -0.06856 1.78970 D19 -2.39703 0.00074 0.00000 -0.06475 -0.06501 -2.46204 D20 2.87083 0.00001 0.00000 -0.04999 -0.04950 2.82133 D21 -1.30863 0.00038 0.00000 -0.05943 -0.05939 -1.36802 D22 0.71926 0.00024 0.00000 -0.05586 -0.05583 0.66343 D23 -1.34297 -0.00061 0.00000 -0.01421 -0.01327 -1.35624 D24 0.76075 -0.00024 0.00000 -0.02364 -0.02316 0.73760 D25 2.78864 -0.00038 0.00000 -0.02008 -0.01960 2.76905 D26 -1.28646 -0.00002 0.00000 -0.09397 -0.09285 -1.37932 D27 2.67385 -0.00017 0.00000 -0.18599 -0.18775 2.48610 D28 0.70017 -0.00048 0.00000 -0.10740 -0.10765 0.59252 D29 0.97385 -0.00014 0.00000 -0.07716 -0.07600 0.89785 D30 -1.34902 -0.00029 0.00000 -0.16919 -0.17090 -1.51992 D31 2.96049 -0.00061 0.00000 -0.09060 -0.09080 2.86969 D32 2.93917 0.00001 0.00000 -0.08855 -0.08721 2.85196 D33 0.61630 -0.00014 0.00000 -0.18057 -0.18211 0.43419 D34 -1.35738 -0.00046 0.00000 -0.10198 -0.10201 -1.45938 D35 0.77774 -0.00091 0.00000 0.05424 0.05387 0.83160 D36 2.92495 -0.00054 0.00000 0.05437 0.05392 2.97887 D37 -1.29692 -0.00076 0.00000 0.05518 0.05486 -1.24206 D38 -1.30951 -0.00106 0.00000 0.06602 0.06604 -1.24347 D39 0.83771 -0.00070 0.00000 0.06615 0.06609 0.90379 D40 2.89902 -0.00091 0.00000 0.06696 0.06703 2.96605 D41 2.93085 -0.00080 0.00000 0.06015 0.06016 2.99101 D42 -1.20512 -0.00043 0.00000 0.06028 0.06021 -1.14491 D43 0.85620 -0.00065 0.00000 0.06109 0.06115 0.91734 D44 -0.96408 0.00051 0.00000 -0.02633 -0.02630 -0.99038 D45 -3.11136 0.00007 0.00000 -0.03221 -0.03253 3.13930 D46 1.18620 -0.00032 0.00000 -0.02653 -0.02768 1.15853 D47 -3.10933 0.00061 0.00000 -0.02703 -0.02662 -3.13595 D48 1.02658 0.00017 0.00000 -0.03291 -0.03286 0.99372 D49 -0.95905 -0.00021 0.00000 -0.02723 -0.02800 -0.98705 D50 1.12412 0.00063 0.00000 -0.02771 -0.02741 1.09671 D51 -1.02316 0.00019 0.00000 -0.03358 -0.03364 -1.05680 D52 -3.00879 -0.00019 0.00000 -0.02790 -0.02879 -3.03758 D53 0.68491 0.00134 0.00000 -0.11899 -0.11936 0.56556 D54 -1.34286 0.00142 0.00000 -0.11293 -0.11290 -1.45577 D55 2.88164 0.00103 0.00000 -0.10972 -0.11061 2.77102 D56 -1.45319 0.00112 0.00000 -0.11345 -0.11318 -1.56637 D57 2.80222 0.00119 0.00000 -0.10739 -0.10673 2.69549 D58 0.74353 0.00081 0.00000 -0.10418 -0.10444 0.63910 D59 2.78286 0.00078 0.00000 -0.11475 -0.11473 2.66813 D60 0.75508 0.00086 0.00000 -0.10869 -0.10828 0.64681 D61 -1.30360 0.00047 0.00000 -0.10548 -0.10599 -1.40959 D62 0.31115 -0.00108 0.00000 0.09542 0.09366 0.40481 D63 2.38858 -0.00107 0.00000 0.08210 0.08147 2.47004 D64 -1.79133 -0.00091 0.00000 0.08226 0.08183 -1.70949 D65 1.27481 0.00006 0.00000 -0.03819 -0.04017 1.23465 D66 -2.93095 0.00008 0.00000 -0.05151 -0.05236 -2.98331 D67 -0.82766 0.00024 0.00000 -0.05135 -0.05199 -0.87966 D68 -1.97457 -0.00046 0.00000 0.01612 0.01477 -1.95980 D69 0.10286 -0.00045 0.00000 0.00281 0.00257 0.10543 D70 2.20615 -0.00028 0.00000 0.00297 0.00294 2.20909 D71 -1.89180 0.00016 0.00000 0.01597 0.01715 -1.87465 D72 1.25318 0.00012 0.00000 0.01681 0.01807 1.27125 D73 -0.08169 0.00038 0.00000 0.00671 0.00677 -0.07492 D74 3.06328 0.00034 0.00000 0.00755 0.00769 3.07097 D75 2.95670 -0.00004 0.00000 0.06213 0.06076 3.01746 D76 -0.18151 -0.00008 0.00000 0.06297 0.06168 -0.11983 D77 2.10627 -0.00093 0.00000 -0.01225 -0.01400 2.09227 D78 -1.03600 -0.00048 0.00000 -0.00886 -0.01024 -1.04624 D79 -0.09302 0.00035 0.00000 -0.01271 -0.01227 -0.10529 D80 3.04790 0.00080 0.00000 -0.00932 -0.00851 3.03939 D81 -2.21973 0.00006 0.00000 -0.01328 -0.01369 -2.23342 D82 0.92119 0.00051 0.00000 -0.00989 -0.00993 0.91126 D83 0.04720 -0.00017 0.00000 0.01690 0.01647 0.06367 D84 -3.09381 -0.00055 0.00000 0.01399 0.01327 -3.08054 D85 0.01906 -0.00008 0.00000 -0.01455 -0.01436 0.00470 D86 -3.12504 -0.00004 0.00000 -0.01515 -0.01502 -3.14006 Item Value Threshold Converged? Maximum Force 0.007276 0.000450 NO RMS Force 0.000869 0.000300 NO Maximum Displacement 0.353080 0.001800 NO RMS Displacement 0.075271 0.001200 NO Predicted change in Energy= 1.320268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521349 0.338401 -1.128492 2 6 0 2.186724 -0.885939 -0.968243 3 6 0 2.466127 -1.372339 0.283686 4 6 0 2.199304 -0.593044 1.511702 5 6 0 2.008894 0.879761 1.203475 6 6 0 1.042459 1.058003 0.033052 7 1 0 2.919723 -2.368007 0.420060 8 1 0 2.447268 -1.474123 -1.864216 9 1 0 1.273016 0.708239 -2.135935 10 1 0 1.256159 -1.004089 1.979335 11 1 0 3.022050 -0.736992 2.261278 12 1 0 1.643362 1.428320 2.108199 13 1 0 2.995903 1.330114 0.912739 14 1 0 0.902265 2.154678 -0.190750 15 6 0 -0.752546 -0.820423 0.278523 16 6 0 -0.397913 0.567668 0.481499 17 6 0 -1.426661 1.309041 -0.381459 18 8 0 -2.182872 0.412507 -1.106777 19 1 0 -0.374941 -1.688754 0.801380 20 1 0 -0.451773 0.892021 1.555731 21 6 0 -1.781780 -0.912793 -0.719265 22 8 0 -2.393422 -1.795798 -1.308071 23 8 0 -1.661430 2.502021 -0.517559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402644 0.000000 3 C 2.411117 1.371852 0.000000 4 C 2.880597 2.497213 1.478689 0.000000 5 C 2.443121 2.804582 2.475284 1.516712 0.000000 6 C 1.447878 2.467964 2.827757 2.500131 1.528285 7 H 3.417325 2.158981 1.102589 2.204808 3.462852 8 H 2.164222 1.103000 2.150394 3.497800 3.891486 9 H 1.101540 2.177101 3.406888 3.982035 3.423827 10 H 3.395761 3.093239 2.115385 1.130116 2.171972 11 H 3.859937 3.339126 2.150253 1.122272 2.181588 12 H 3.417452 3.887870 3.442307 2.179631 1.119400 13 H 2.706368 3.017243 2.824823 2.166071 1.123180 14 H 2.135764 3.391118 3.887236 3.482906 2.189498 15 C 2.914303 3.193434 3.265653 3.207157 3.372197 16 C 2.515592 3.300768 3.464893 3.025576 2.532068 17 C 3.192329 4.268349 4.773470 4.511054 3.807798 18 O 3.705026 4.560539 5.170324 5.202983 4.809000 19 H 3.380781 3.215308 2.905132 2.886499 3.527268 20 H 3.377094 4.061188 3.906349 3.039008 2.485783 21 C 3.555786 3.976397 4.388827 4.574766 4.612958 22 O 4.462341 4.681993 5.131103 5.521854 5.731218 23 O 3.896739 5.146812 5.717463 5.348140 4.366344 6 7 8 9 10 6 C 0.000000 7 H 3.925741 0.000000 8 H 3.461903 2.498031 0.000000 9 H 2.209071 4.325280 2.493071 0.000000 10 H 2.843573 2.656888 4.051241 4.457331 0.000000 11 H 3.479336 2.461861 4.230063 4.948060 1.808094 12 H 2.191906 4.346378 4.985029 4.320688 2.466403 13 H 2.159592 3.731572 3.984497 3.556611 3.100458 14 H 1.128024 4.989780 4.284357 2.452221 3.848678 15 C 2.609748 3.987557 3.906080 3.502758 2.638445 16 C 1.586254 4.430426 4.215014 3.108492 2.729449 17 C 2.516226 5.749275 4.995187 3.275272 4.256929 18 O 3.481183 6.008241 5.056806 3.617981 4.832987 19 H 3.184968 3.385499 3.887973 4.133904 2.125284 20 H 2.139820 4.825403 5.069429 4.078856 2.586834 21 C 3.525102 5.051717 4.417109 3.737175 4.064462 22 O 4.663483 5.616349 4.883140 4.516451 4.975267 23 O 3.114382 6.751538 5.874062 3.801021 5.199963 11 12 13 14 15 11 H 0.000000 12 H 2.571534 0.000000 13 H 2.468232 1.807799 0.000000 14 H 4.343695 2.522298 2.506176 0.000000 15 C 4.264488 3.760975 4.367827 3.436545 0.000000 16 C 4.070123 2.748395 3.505036 2.158930 1.446984 17 C 5.564291 3.954449 4.608087 2.485028 2.329082 18 O 6.305264 5.099805 5.633840 3.659553 2.342008 19 H 3.817945 3.936682 4.526428 4.169837 1.081648 20 H 3.901145 2.232135 3.534379 2.545175 2.157357 21 C 5.656088 5.020653 5.524520 4.110085 1.436466 22 O 6.571808 6.193663 6.614238 5.264619 2.482158 23 O 6.336255 4.355352 5.010975 2.607678 3.535315 16 17 18 19 20 16 C 0.000000 17 C 1.533836 0.000000 18 O 2.394321 1.379026 0.000000 19 H 2.279099 3.389984 3.365260 0.000000 20 H 1.123423 2.208396 3.211788 2.689860 0.000000 21 C 2.355565 2.275251 1.437866 2.212165 3.194038 22 O 3.573596 3.381310 2.227434 2.921559 4.381293 23 O 2.517203 1.223455 2.232744 4.577908 2.890312 21 22 23 21 C 0.000000 22 O 1.224947 0.000000 23 O 3.422882 4.430797 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020614 -0.129452 -1.427180 2 6 0 -1.851956 0.986886 -1.253772 3 6 0 -2.558956 1.159441 -0.090864 4 6 0 -2.583461 0.137743 0.977805 5 6 0 -2.123985 -1.213305 0.464030 6 6 0 -0.832186 -1.066046 -0.339230 7 1 0 -3.154275 2.070837 0.084218 8 1 0 -1.898725 1.747667 -2.051038 9 1 0 -0.432225 -0.246011 -2.351087 10 1 0 -1.887674 0.484264 1.798149 11 1 0 -3.606913 0.060906 1.431829 12 1 0 -1.985780 -1.931631 1.311356 13 1 0 -2.910187 -1.640723 -0.214744 14 1 0 -0.493294 -2.073446 -0.717032 15 6 0 0.550461 0.805595 0.842308 16 6 0 0.328811 -0.610034 0.640741 17 6 0 1.656637 -1.076616 0.030962 18 8 0 2.478687 0.002502 -0.216932 19 1 0 -0.074975 1.509635 1.374398 20 1 0 0.092832 -1.166497 1.587705 21 6 0 1.814751 1.180243 0.272532 22 8 0 2.460397 2.207025 0.101194 23 8 0 2.070191 -2.192243 -0.253979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3429991 0.6697120 0.5392894 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.4218019652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 -0.020663 -0.003387 0.003109 Ang= -2.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.298150973229E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000997957 0.000181230 -0.000853595 2 6 0.000567289 0.001281110 -0.000238364 3 6 -0.001609225 -0.000548515 0.000759444 4 6 0.000303136 -0.000632022 -0.000976655 5 6 -0.000417825 -0.000044228 -0.000078024 6 6 0.010353778 0.001617288 -0.001843146 7 1 -0.000830215 -0.000442373 -0.000833158 8 1 0.000112488 0.000059694 -0.000054947 9 1 0.000067761 0.000032423 -0.000002494 10 1 0.000512256 -0.000253338 0.001102421 11 1 0.000803120 0.000508736 -0.000763259 12 1 -0.001072895 -0.000759955 -0.000189460 13 1 -0.000123375 0.000648925 0.001035285 14 1 0.001081307 0.000584683 0.000588863 15 6 0.001663747 -0.001649583 0.000744169 16 6 -0.008686202 -0.001699942 0.001405220 17 6 -0.000735033 0.000335184 -0.000303757 18 8 -0.000085337 -0.000936423 0.000836623 19 1 0.000446365 0.000966556 0.001492678 20 1 -0.001154744 0.000924614 -0.000103731 21 6 -0.000848751 -0.000069832 -0.001655649 22 8 -0.000131272 -0.001050192 0.000186480 23 8 0.000781584 0.000945959 -0.000254945 ------------------------------------------------------------------- Cartesian Forces: Max 0.010353778 RMS 0.001834800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008662911 RMS 0.000861018 Search for a saddle point. Step number 83 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 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00066 0.00279 0.00407 0.00793 0.01061 Eigenvalues --- 0.01333 0.01541 0.01807 0.01939 0.02209 Eigenvalues --- 0.02564 0.02666 0.03138 0.03167 0.03319 Eigenvalues --- 0.03675 0.03791 0.03968 0.04052 0.04223 Eigenvalues --- 0.04574 0.04933 0.05517 0.05644 0.06064 Eigenvalues --- 0.06465 0.06732 0.06825 0.07391 0.08371 Eigenvalues --- 0.09621 0.09827 0.10157 0.11112 0.12499 Eigenvalues --- 0.13256 0.14242 0.15056 0.20730 0.22943 Eigenvalues --- 0.25739 0.27900 0.29633 0.31092 0.34142 Eigenvalues --- 0.35460 0.37759 0.38521 0.39601 0.39647 Eigenvalues --- 0.39676 0.40145 0.40252 0.40667 0.41444 Eigenvalues --- 0.43313 0.44135 0.45955 0.51832 0.58100 Eigenvalues --- 0.63193 0.93234 0.94527 Eigenvectors required to have negative eigenvalues: R8 D27 D33 D30 D57 1 -0.48021 0.23381 0.22110 0.19086 0.17909 D60 D58 D54 A33 D56 1 0.16819 0.16486 0.16126 -0.16042 0.15864 RFO step: Lambda0=2.067570642D-03 Lambda=-3.01674825D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.05046709 RMS(Int)= 0.00480808 Iteration 2 RMS(Cart)= 0.00742698 RMS(Int)= 0.00044979 Iteration 3 RMS(Cart)= 0.00001069 RMS(Int)= 0.00044972 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65061 -0.00035 0.00000 0.01044 0.01021 2.66082 R2 2.73609 -0.00004 0.00000 -0.01779 -0.01829 2.71780 R3 2.08161 0.00000 0.00000 0.00099 0.00099 2.08260 R4 2.59242 0.00053 0.00000 -0.00772 -0.00744 2.58498 R5 2.08437 0.00004 0.00000 -0.00035 -0.00035 2.08402 R6 2.79432 -0.00044 0.00000 -0.00170 -0.00116 2.79316 R7 2.08359 -0.00005 0.00000 -0.00037 -0.00037 2.08322 R8 6.17119 0.00042 0.00000 0.26522 0.26471 6.43590 R9 2.86617 0.00016 0.00000 -0.00018 0.00053 2.86670 R10 2.13561 0.00012 0.00000 0.00092 0.00092 2.13653 R11 2.12079 0.00001 0.00000 -0.00017 -0.00017 2.12062 R12 2.88804 -0.00073 0.00000 -0.00972 -0.00959 2.87845 R13 2.11536 -0.00018 0.00000 0.00118 0.00118 2.11654 R14 2.12250 -0.00012 0.00000 0.00010 0.00010 2.12260 R15 2.13166 0.00032 0.00000 -0.00083 -0.00083 2.13083 R16 2.99759 0.00866 0.00000 0.07370 0.07397 3.07155 R17 2.73440 0.00054 0.00000 -0.01437 -0.01494 2.71946 R18 2.04402 0.00010 0.00000 0.00069 0.00069 2.04471 R19 2.71453 0.00111 0.00000 0.00670 0.00652 2.72105 R20 2.89853 0.00034 0.00000 -0.00328 -0.00336 2.89517 R21 2.12296 0.00022 0.00000 -0.00192 -0.00192 2.12104 R22 2.60598 0.00102 0.00000 0.00335 0.00376 2.60974 R23 2.31199 0.00080 0.00000 0.00023 0.00023 2.31222 R24 2.71717 0.00019 0.00000 -0.00439 -0.00403 2.71314 R25 2.31482 0.00073 0.00000 -0.00006 -0.00006 2.31475 A1 2.09332 -0.00033 0.00000 0.01022 0.00960 2.10292 A2 2.09960 0.00014 0.00000 -0.00896 -0.00865 2.09094 A3 2.08550 0.00020 0.00000 -0.00071 -0.00042 2.08508 A4 2.10640 -0.00014 0.00000 0.00039 0.00058 2.10698 A5 2.07684 0.00006 0.00000 -0.00411 -0.00423 2.07261 A6 2.09915 0.00009 0.00000 0.00403 0.00392 2.10308 A7 2.13444 0.00026 0.00000 -0.00248 -0.00337 2.13107 A8 2.11395 -0.00020 0.00000 0.00240 0.00238 2.11633 A9 1.30559 0.00089 0.00000 -0.02436 -0.02406 1.28153 A10 2.03468 -0.00006 0.00000 0.00032 0.00110 2.03578 A11 1.30196 0.00032 0.00000 -0.02338 -0.02357 1.27839 A12 2.16312 -0.00102 0.00000 0.04081 0.04087 2.20399 A13 1.94512 0.00018 0.00000 0.00883 0.00859 1.95371 A14 1.87816 -0.00033 0.00000 -0.00573 -0.00565 1.87251 A15 1.93350 0.00030 0.00000 -0.00041 -0.00032 1.93317 A16 1.90976 0.00036 0.00000 -0.00212 -0.00212 1.90764 A17 1.93085 -0.00052 0.00000 -0.00600 -0.00585 1.92500 A18 1.86376 0.00002 0.00000 0.00523 0.00519 1.86895 A19 1.92653 -0.00012 0.00000 0.00986 0.00909 1.93562 A20 1.93115 -0.00003 0.00000 -0.00895 -0.00863 1.92253 A21 1.90883 0.00007 0.00000 0.00283 0.00293 1.91176 A22 1.93405 0.00025 0.00000 -0.00085 -0.00060 1.93346 A23 1.88672 -0.00019 0.00000 -0.00002 0.00016 1.88688 A24 1.87515 0.00000 0.00000 -0.00297 -0.00309 1.87205 A25 1.92545 0.00089 0.00000 0.02510 0.02426 1.94971 A26 1.94457 -0.00023 0.00000 0.00234 0.00218 1.94675 A27 1.95358 -0.00054 0.00000 -0.00393 -0.00329 1.95029 A28 1.92189 -0.00026 0.00000 0.00263 0.00286 1.92475 A29 1.89827 -0.00053 0.00000 -0.01329 -0.01338 1.88489 A30 1.81704 0.00061 0.00000 -0.01559 -0.01581 1.80122 A31 1.49106 0.00078 0.00000 -0.02971 -0.02943 1.46163 A32 1.06955 -0.00019 0.00000 -0.04743 -0.04629 1.02326 A33 2.34120 -0.00068 0.00000 0.05777 0.05719 2.39839 A34 2.23540 -0.00017 0.00000 -0.00508 -0.00807 2.22733 A35 1.91211 -0.00021 0.00000 -0.00040 0.00008 1.91219 A36 2.13445 0.00036 0.00000 0.00784 0.00921 2.14367 A37 2.07079 -0.00106 0.00000 0.00089 0.00083 2.07162 A38 1.87607 0.00038 0.00000 0.00058 0.00117 1.87724 A39 1.79735 0.00033 0.00000 -0.01860 -0.01882 1.77853 A40 1.79299 0.00063 0.00000 0.00878 0.00828 1.80128 A41 1.98160 0.00003 0.00000 0.00869 0.00869 1.99029 A42 1.94580 -0.00032 0.00000 -0.00010 -0.00002 1.94577 A43 1.92780 -0.00077 0.00000 -0.00389 -0.00441 1.92339 A44 2.29507 -0.00032 0.00000 0.00019 0.00043 2.29550 A45 2.06030 0.00108 0.00000 0.00366 0.00390 2.06420 A46 1.88022 0.00073 0.00000 0.00266 0.00252 1.88274 A47 1.90477 -0.00035 0.00000 -0.00151 -0.00219 1.90258 A48 2.40090 -0.00070 0.00000 -0.00768 -0.00737 2.39353 A49 1.97750 0.00105 0.00000 0.00915 0.00946 1.98697 D1 -0.07276 0.00014 0.00000 0.02870 0.02864 -0.04412 D2 3.02620 0.00040 0.00000 0.03706 0.03686 3.06306 D3 -3.10906 0.00000 0.00000 0.02273 0.02272 -3.08635 D4 -0.01011 0.00026 0.00000 0.03110 0.03094 0.02083 D5 0.61745 -0.00019 0.00000 -0.06732 -0.06754 0.54992 D6 2.75772 -0.00005 0.00000 -0.04471 -0.04474 2.71299 D7 -1.49886 0.00022 0.00000 -0.06520 -0.06514 -1.56400 D8 -2.62858 -0.00006 0.00000 -0.06191 -0.06214 -2.69071 D9 -0.48830 0.00008 0.00000 -0.03930 -0.03934 -0.52764 D10 1.53830 0.00035 0.00000 -0.05980 -0.05974 1.47856 D11 -0.09851 -0.00006 0.00000 0.02607 0.02596 -0.07255 D12 3.05993 0.00027 0.00000 0.00899 0.00890 3.06883 D13 0.95186 0.00099 0.00000 -0.02563 -0.02610 0.92575 D14 3.08626 -0.00032 0.00000 0.01780 0.01780 3.10406 D15 -0.03849 0.00001 0.00000 0.00073 0.00074 -0.03775 D16 -2.14656 0.00073 0.00000 -0.03390 -0.03427 -2.18082 D17 -0.30414 0.00043 0.00000 -0.02917 -0.02906 -0.33320 D18 1.78970 0.00077 0.00000 -0.03018 -0.03020 1.75950 D19 -2.46204 0.00076 0.00000 -0.02746 -0.02744 -2.48948 D20 2.82133 0.00012 0.00000 -0.01280 -0.01273 2.80860 D21 -1.36802 0.00045 0.00000 -0.01381 -0.01387 -1.38189 D22 0.66343 0.00044 0.00000 -0.01109 -0.01111 0.65232 D23 -1.35624 -0.00089 0.00000 0.02305 0.02328 -1.33296 D24 0.73760 -0.00055 0.00000 0.02204 0.02214 0.75974 D25 2.76905 -0.00056 0.00000 0.02476 0.02490 2.79395 D26 -1.37932 0.00038 0.00000 -0.02481 -0.02472 -1.40404 D27 2.48610 0.00119 0.00000 -0.08030 -0.08204 2.40406 D28 0.59252 0.00066 0.00000 -0.03694 -0.03759 0.55493 D29 0.89785 -0.00003 0.00000 0.00053 0.00126 0.89911 D30 -1.51992 0.00078 0.00000 -0.05496 -0.05605 -1.57597 D31 2.86969 0.00025 0.00000 -0.01160 -0.01161 2.85808 D32 2.85196 0.00012 0.00000 -0.01450 -0.01386 2.83811 D33 0.43419 0.00092 0.00000 -0.06999 -0.07117 0.36302 D34 -1.45938 0.00040 0.00000 -0.02662 -0.02672 -1.48611 D35 0.83160 -0.00095 0.00000 -0.01716 -0.01721 0.81439 D36 2.97887 -0.00073 0.00000 -0.01759 -0.01767 2.96120 D37 -1.24206 -0.00070 0.00000 -0.02486 -0.02482 -1.26688 D38 -1.24347 -0.00089 0.00000 -0.01416 -0.01415 -1.25762 D39 0.90379 -0.00067 0.00000 -0.01459 -0.01460 0.88919 D40 2.96605 -0.00063 0.00000 -0.02186 -0.02175 2.94429 D41 2.99101 -0.00082 0.00000 -0.01572 -0.01574 2.97526 D42 -1.14491 -0.00060 0.00000 -0.01614 -0.01620 -1.16111 D43 0.91734 -0.00056 0.00000 -0.02341 -0.02335 0.89399 D44 -0.99038 0.00062 0.00000 0.06325 0.06336 -0.92701 D45 3.13930 0.00047 0.00000 0.04135 0.04148 -3.10241 D46 1.15853 0.00018 0.00000 0.06577 0.06592 1.22445 D47 -3.13595 0.00056 0.00000 0.06838 0.06845 -3.06750 D48 0.99372 0.00041 0.00000 0.04648 0.04657 1.04029 D49 -0.98705 0.00012 0.00000 0.07091 0.07101 -0.91604 D50 1.09671 0.00052 0.00000 0.07247 0.07243 1.16914 D51 -1.05680 0.00038 0.00000 0.05057 0.05055 -1.00626 D52 -3.03758 0.00008 0.00000 0.07500 0.07499 -2.96258 D53 0.56556 0.00130 0.00000 -0.01902 -0.01910 0.54646 D54 -1.45577 0.00084 0.00000 -0.03137 -0.03125 -1.48702 D55 2.77102 0.00089 0.00000 -0.02261 -0.02283 2.74819 D56 -1.56637 0.00089 0.00000 -0.03895 -0.03828 -1.60465 D57 2.69549 0.00043 0.00000 -0.05130 -0.05043 2.64506 D58 0.63910 0.00048 0.00000 -0.04254 -0.04201 0.59708 D59 2.66813 0.00112 0.00000 -0.02788 -0.02776 2.64037 D60 0.64681 0.00066 0.00000 -0.04023 -0.03992 0.60689 D61 -1.40959 0.00070 0.00000 -0.03147 -0.03150 -1.44109 D62 0.40481 -0.00103 0.00000 0.00480 0.00406 0.40887 D63 2.47004 -0.00066 0.00000 0.01254 0.01220 2.48224 D64 -1.70949 -0.00063 0.00000 0.02254 0.02218 -1.68732 D65 1.23465 -0.00029 0.00000 -0.09657 -0.09641 1.13823 D66 -2.98331 0.00008 0.00000 -0.08883 -0.08827 -3.07158 D67 -0.87966 0.00010 0.00000 -0.07883 -0.07830 -0.95795 D68 -1.95980 -0.00057 0.00000 -0.04541 -0.04588 -2.00568 D69 0.10543 -0.00020 0.00000 -0.03767 -0.03774 0.06770 D70 2.20909 -0.00018 0.00000 -0.02767 -0.02776 2.18132 D71 -1.87465 -0.00047 0.00000 0.02644 0.02658 -1.84807 D72 1.27125 -0.00018 0.00000 0.03973 0.03989 1.31114 D73 -0.07492 0.00009 0.00000 0.01518 0.01513 -0.05980 D74 3.07097 0.00038 0.00000 0.02847 0.02843 3.09941 D75 3.01746 -0.00019 0.00000 0.06237 0.06215 3.07961 D76 -0.11983 0.00010 0.00000 0.07566 0.07546 -0.04437 D77 2.09227 -0.00034 0.00000 0.05638 0.05641 2.14868 D78 -1.04624 -0.00009 0.00000 0.06813 0.06812 -0.97811 D79 -0.10529 0.00035 0.00000 0.05020 0.05022 -0.05507 D80 3.03939 0.00059 0.00000 0.06195 0.06193 3.10132 D81 -2.23342 0.00010 0.00000 0.03460 0.03478 -2.19864 D82 0.91126 0.00035 0.00000 0.04635 0.04649 0.95775 D83 0.06367 -0.00032 0.00000 -0.04306 -0.04293 0.02074 D84 -3.08054 -0.00053 0.00000 -0.05303 -0.05289 -3.13343 D85 0.00470 0.00014 0.00000 0.01795 0.01798 0.02268 D86 -3.14006 -0.00007 0.00000 0.00815 0.00804 -3.13201 Item Value Threshold Converged? Maximum Force 0.008663 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.268931 0.001800 NO RMS Displacement 0.055313 0.001200 NO Predicted change in Energy=-2.844664D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532158 0.300083 -1.126755 2 6 0 2.250303 -0.899387 -0.959013 3 6 0 2.556055 -1.361773 0.291548 4 6 0 2.234565 -0.594242 1.513124 5 6 0 1.988667 0.872254 1.212799 6 6 0 1.059692 1.033671 0.016504 7 1 0 3.057836 -2.332727 0.435545 8 1 0 2.533909 -1.477505 -1.854306 9 1 0 1.248570 0.631752 -2.138746 10 1 0 1.298620 -1.046696 1.957598 11 1 0 3.048758 -0.703791 2.277572 12 1 0 1.567707 1.385571 2.114884 13 1 0 2.963321 1.374133 0.968230 14 1 0 0.916864 2.126276 -0.222798 15 6 0 -0.805563 -0.816808 0.252306 16 6 0 -0.426860 0.554868 0.466864 17 6 0 -1.439333 1.333875 -0.378856 18 8 0 -2.260866 0.460366 -1.063890 19 1 0 -0.383273 -1.698743 0.715569 20 1 0 -0.457137 0.874624 1.542335 21 6 0 -1.878177 -0.876474 -0.706493 22 8 0 -2.535735 -1.745891 -1.265197 23 8 0 -1.608818 2.535036 -0.538932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408048 0.000000 3 C 2.412823 1.367913 0.000000 4 C 2.874397 2.490948 1.478076 0.000000 5 C 2.451386 2.814948 2.482238 1.516994 0.000000 6 C 1.438199 2.471012 2.837764 2.504057 1.523211 7 H 3.420551 2.156702 1.102394 2.204832 3.466865 8 H 2.166253 1.102816 2.149086 3.494187 3.902023 9 H 1.102067 2.177068 3.404407 3.976355 3.440703 10 H 3.373661 3.071485 2.110957 1.130603 2.171004 11 H 3.859700 3.339351 2.149415 1.122182 2.177488 12 H 3.418738 3.890477 3.442278 2.174045 1.120026 13 H 2.755136 3.064564 2.847621 2.168525 1.123231 14 H 2.128546 3.387434 3.888185 3.485826 2.186841 15 C 2.934995 3.288226 3.405731 3.298723 3.403410 16 C 2.538166 3.363804 3.549933 3.081930 2.547925 17 C 3.233858 4.351719 4.866116 4.560126 3.807578 18 O 3.796929 4.712809 5.325423 5.287920 4.838543 19 H 3.325409 3.221633 2.988811 2.951116 3.533180 20 H 3.378082 4.090732 3.955409 3.066541 2.467906 21 C 3.631981 4.136259 4.570997 4.681986 4.657705 22 O 4.555538 4.869956 5.338288 5.639248 5.784925 23 O 3.899523 5.183101 5.763764 5.364224 4.333048 6 7 8 9 10 6 C 0.000000 7 H 3.937107 0.000000 8 H 3.461105 2.499864 0.000000 9 H 2.200526 4.323026 2.486356 0.000000 10 H 2.855322 2.658075 4.030155 4.427158 0.000000 11 H 3.476721 2.458979 4.235105 4.952597 1.811891 12 H 2.187490 4.343547 4.988508 4.331680 2.452156 13 H 2.155342 3.746132 4.035213 3.625576 3.100080 14 H 1.127586 4.989979 4.273627 2.452445 3.868801 15 C 2.638002 4.154207 4.003299 3.469138 2.718172 16 C 1.625397 4.525736 4.276040 3.098738 2.786499 17 C 2.547854 5.859331 5.086007 3.288619 4.315383 18 O 3.538649 6.191790 5.231631 3.674347 4.906177 19 H 3.168111 3.510211 3.893990 4.030041 2.190106 20 H 2.157366 4.885399 5.100592 4.064330 2.635639 21 C 3.578052 5.271541 4.598392 3.755348 4.149506 22 O 4.721845 5.875792 5.110809 4.553815 5.057426 23 O 3.111840 6.813397 5.915478 3.787685 5.245442 11 12 13 14 15 11 H 0.000000 12 H 2.566206 0.000000 13 H 2.457529 1.806290 0.000000 14 H 4.336600 2.537124 2.484402 0.000000 15 C 4.355487 3.735249 4.417834 3.442997 0.000000 16 C 4.116164 2.717413 3.523619 2.179576 1.439078 17 C 5.599255 3.906879 4.604305 2.490767 2.329264 18 O 6.380653 5.061480 5.679490 3.685194 2.341250 19 H 3.899823 3.908631 4.550396 4.147489 1.082013 20 H 3.914494 2.165380 3.504089 2.563242 2.155579 21 C 5.762738 4.995111 5.595537 4.130705 1.439915 22 O 6.695053 6.170027 6.705398 5.291570 2.481834 23 O 6.333696 4.295849 4.952140 2.578002 3.536401 16 17 18 19 20 16 C 0.000000 17 C 1.532057 0.000000 18 O 2.390757 1.381016 0.000000 19 H 2.267711 3.392610 3.369508 0.000000 20 H 1.122408 2.206037 3.196476 2.703926 0.000000 21 C 2.351984 2.277185 1.435731 2.221064 3.184796 22 O 3.569437 3.387131 2.232409 2.925534 4.366910 23 O 2.515893 1.223575 2.237186 4.582643 2.900864 21 22 23 21 C 0.000000 22 O 1.224916 0.000000 23 O 3.426227 4.439929 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066471 -0.111873 -1.411621 2 6 0 -1.949584 0.974062 -1.258470 3 6 0 -2.662964 1.137025 -0.102737 4 6 0 -2.615943 0.148715 0.995325 5 6 0 -2.107745 -1.200142 0.522471 6 6 0 -0.857845 -1.040420 -0.333339 7 1 0 -3.304812 2.019547 0.053660 8 1 0 -2.031531 1.710439 -2.075314 9 1 0 -0.460335 -0.199942 -2.327805 10 1 0 -1.916029 0.556102 1.784260 11 1 0 -3.624565 0.038391 1.474701 12 1 0 -1.905850 -1.865788 1.400317 13 1 0 -2.896281 -1.701021 -0.101210 14 1 0 -0.512962 -2.044707 -0.712701 15 6 0 0.605057 0.835254 0.807194 16 6 0 0.358972 -0.572418 0.637355 17 6 0 1.664877 -1.084141 0.020955 18 8 0 2.531577 -0.032215 -0.201504 19 1 0 -0.043071 1.567924 1.269662 20 1 0 0.115213 -1.112196 1.590781 21 6 0 1.893652 1.169072 0.258153 22 8 0 2.568614 2.179200 0.101677 23 8 0 2.025832 -2.209429 -0.296182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3539468 0.6439533 0.5242249 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4275588705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.003161 -0.005156 0.002831 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) = -0.297632015936E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000634574 -0.000538397 -0.000422068 2 6 0.000191776 0.001245891 -0.000032757 3 6 -0.000412639 -0.000065362 -0.000110392 4 6 -0.000468546 -0.000644002 -0.000245144 5 6 0.000285741 -0.000883391 0.000267816 6 6 0.001415835 0.000258496 -0.000378865 7 1 -0.000461325 -0.000282276 -0.000752587 8 1 -0.000137996 -0.000075908 0.000001460 9 1 0.000123288 0.000089372 -0.000026943 10 1 0.000521925 -0.000016552 0.001037496 11 1 0.000531585 0.000228935 -0.000537163 12 1 -0.000670653 -0.000323501 -0.000163529 13 1 0.000046921 0.000259414 0.000706515 14 1 -0.000313455 0.000196386 0.000907030 15 6 0.000981578 -0.000576830 -0.000408536 16 6 -0.001570949 0.001081208 0.000022314 17 6 0.000549896 -0.000875316 -0.000923339 18 8 -0.000297067 0.000610485 -0.000347264 19 1 -0.000421839 0.000493626 0.001516256 20 1 0.000282607 0.000981922 -0.000359978 21 6 0.000521936 -0.001494639 0.000230336 22 8 0.000097335 0.000687481 0.000041014 23 8 -0.000161378 -0.000357043 -0.000021672 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570949 RMS 0.000615910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000894136 RMS 0.000311656 Search for a saddle point. Step number 84 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 57 83 84 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00037 0.00183 0.00411 0.00775 0.01063 Eigenvalues --- 0.01361 0.01622 0.01852 0.02025 0.02289 Eigenvalues --- 0.02553 0.02686 0.03114 0.03159 0.03308 Eigenvalues --- 0.03654 0.03806 0.03968 0.04109 0.04235 Eigenvalues --- 0.04572 0.04933 0.05516 0.05636 0.06063 Eigenvalues --- 0.06464 0.06727 0.06815 0.07338 0.08409 Eigenvalues --- 0.09625 0.09830 0.10165 0.11107 0.12449 Eigenvalues --- 0.13212 0.14259 0.15025 0.20878 0.23383 Eigenvalues --- 0.25822 0.27954 0.29702 0.31114 0.34154 Eigenvalues --- 0.35452 0.37783 0.38511 0.39602 0.39642 Eigenvalues --- 0.39676 0.40141 0.40265 0.40672 0.41470 Eigenvalues --- 0.43310 0.44141 0.45926 0.51805 0.58087 Eigenvalues --- 0.63000 0.93240 0.94536 Eigenvectors required to have negative eigenvalues: R8 D27 D33 D30 D57 1 0.43003 -0.28505 -0.24990 -0.23719 -0.17567 D60 D58 D61 D56 D54 1 -0.17407 -0.16957 -0.16797 -0.16703 -0.16680 RFO step: Lambda0=2.628868827D-03 Lambda=-8.44202544D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.05237665 RMS(Int)= 0.00548458 Iteration 2 RMS(Cart)= 0.00840595 RMS(Int)= 0.00049728 Iteration 3 RMS(Cart)= 0.00001285 RMS(Int)= 0.00049718 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66082 -0.00049 0.00000 0.00678 0.00704 2.66786 R2 2.71780 0.00022 0.00000 -0.00751 -0.00787 2.70994 R3 2.08260 0.00002 0.00000 0.00114 0.00114 2.08374 R4 2.58498 0.00011 0.00000 -0.00600 -0.00538 2.57960 R5 2.08402 0.00000 0.00000 -0.00031 -0.00031 2.08371 R6 2.79316 0.00013 0.00000 0.00106 0.00150 2.79466 R7 2.08322 -0.00006 0.00000 -0.00018 -0.00018 2.08304 R8 6.43590 -0.00034 0.00000 0.27545 0.27441 6.71031 R9 2.86670 0.00000 0.00000 0.00000 0.00064 2.86734 R10 2.13653 -0.00002 0.00000 0.00042 0.00042 2.13695 R11 2.12062 0.00000 0.00000 0.00001 0.00001 2.12063 R12 2.87845 0.00051 0.00000 -0.00143 -0.00107 2.87738 R13 2.11654 -0.00003 0.00000 0.00100 0.00100 2.11755 R14 2.12260 0.00000 0.00000 0.00006 0.00006 2.12266 R15 2.13083 0.00004 0.00000 0.00087 0.00087 2.13170 R16 3.07155 0.00005 0.00000 0.01397 0.01456 3.08612 R17 2.71946 0.00042 0.00000 -0.00792 -0.00850 2.71096 R18 2.04471 0.00008 0.00000 0.00071 0.00071 2.04542 R19 2.72105 -0.00021 0.00000 -0.00167 -0.00198 2.71906 R20 2.89517 -0.00013 0.00000 -0.00264 -0.00259 2.89257 R21 2.12104 -0.00007 0.00000 0.00037 0.00037 2.12141 R22 2.60974 -0.00021 0.00000 -0.00180 -0.00131 2.60844 R23 2.31222 -0.00033 0.00000 0.00019 0.00019 2.31241 R24 2.71314 0.00037 0.00000 0.00555 0.00583 2.71897 R25 2.31475 -0.00056 0.00000 -0.00131 -0.00131 2.31344 A1 2.10292 0.00014 0.00000 0.01082 0.01023 2.11316 A2 2.09094 -0.00006 0.00000 -0.00747 -0.00717 2.08377 A3 2.08508 -0.00007 0.00000 -0.00324 -0.00295 2.08212 A4 2.10698 0.00002 0.00000 0.00144 0.00188 2.10886 A5 2.07261 -0.00002 0.00000 -0.00352 -0.00376 2.06885 A6 2.10308 -0.00001 0.00000 0.00228 0.00205 2.10513 A7 2.13107 0.00008 0.00000 -0.00509 -0.00642 2.12465 A8 2.11633 0.00004 0.00000 0.00386 0.00425 2.12059 A9 1.28153 -0.00004 0.00000 -0.03393 -0.03363 1.24790 A10 2.03578 -0.00012 0.00000 0.00123 0.00202 2.03781 A11 1.27839 0.00017 0.00000 -0.02396 -0.02409 1.25430 A12 2.20399 -0.00014 0.00000 0.05204 0.05205 2.25604 A13 1.95371 0.00008 0.00000 0.00032 0.00030 1.95401 A14 1.87251 0.00012 0.00000 0.00175 0.00183 1.87434 A15 1.93317 -0.00003 0.00000 -0.00127 -0.00134 1.93183 A16 1.90764 0.00002 0.00000 0.00013 -0.00001 1.90763 A17 1.92500 -0.00009 0.00000 -0.00244 -0.00229 1.92271 A18 1.86895 -0.00010 0.00000 0.00172 0.00171 1.87066 A19 1.93562 -0.00003 0.00000 0.00648 0.00628 1.94190 A20 1.92253 0.00005 0.00000 -0.00529 -0.00511 1.91742 A21 1.91176 -0.00007 0.00000 0.00094 0.00086 1.91262 A22 1.93346 0.00003 0.00000 -0.00204 -0.00204 1.93142 A23 1.88688 0.00003 0.00000 0.00072 0.00084 1.88772 A24 1.87205 0.00000 0.00000 -0.00091 -0.00095 1.87111 A25 1.94971 0.00003 0.00000 0.01013 0.00923 1.95894 A26 1.94675 0.00019 0.00000 -0.00307 -0.00292 1.94383 A27 1.95029 -0.00027 0.00000 -0.00169 -0.00116 1.94913 A28 1.92475 0.00016 0.00000 0.00285 0.00320 1.92796 A29 1.88489 0.00019 0.00000 0.00384 0.00387 1.88876 A30 1.80122 -0.00032 0.00000 -0.01361 -0.01386 1.78736 A31 1.46163 0.00020 0.00000 -0.03731 -0.03700 1.42463 A32 1.02326 0.00040 0.00000 -0.03591 -0.03396 0.98930 A33 2.39839 -0.00069 0.00000 0.06256 0.06150 2.45990 A34 2.22733 0.00014 0.00000 -0.00384 -0.00687 2.22045 A35 1.91219 -0.00005 0.00000 0.00281 0.00376 1.91596 A36 2.14367 -0.00010 0.00000 0.00113 0.00217 2.14583 A37 2.07162 -0.00006 0.00000 0.00357 0.00335 2.07497 A38 1.87724 -0.00003 0.00000 0.00574 0.00674 1.88398 A39 1.77853 -0.00028 0.00000 -0.01188 -0.01230 1.76622 A40 1.80128 -0.00012 0.00000 0.00119 0.00050 1.80178 A41 1.99029 0.00021 0.00000 0.00231 0.00259 1.99289 A42 1.94577 0.00031 0.00000 -0.00045 -0.00032 1.94545 A43 1.92339 0.00027 0.00000 0.00256 0.00231 1.92570 A44 2.29550 0.00010 0.00000 -0.00087 -0.00075 2.29475 A45 2.06420 -0.00037 0.00000 -0.00178 -0.00166 2.06254 A46 1.88274 -0.00019 0.00000 -0.00305 -0.00307 1.87966 A47 1.90258 0.00009 0.00000 -0.00136 -0.00216 1.90042 A48 2.39353 0.00043 0.00000 0.00742 0.00781 2.40134 A49 1.98697 -0.00052 0.00000 -0.00595 -0.00556 1.98141 D1 -0.04412 -0.00003 0.00000 0.03521 0.03522 -0.00890 D2 3.06306 -0.00004 0.00000 0.04164 0.04151 3.10457 D3 -3.08635 -0.00011 0.00000 0.03412 0.03415 -3.05220 D4 0.02083 -0.00012 0.00000 0.04055 0.04044 0.06127 D5 0.54992 -0.00016 0.00000 -0.06658 -0.06664 0.48328 D6 2.71299 0.00021 0.00000 -0.05760 -0.05772 2.65527 D7 -1.56400 -0.00024 0.00000 -0.07748 -0.07739 -1.64139 D8 -2.69071 -0.00008 0.00000 -0.06574 -0.06581 -2.75652 D9 -0.52764 0.00029 0.00000 -0.05677 -0.05689 -0.58453 D10 1.47856 -0.00016 0.00000 -0.07664 -0.07656 1.40200 D11 -0.07255 -0.00001 0.00000 0.02545 0.02539 -0.04716 D12 3.06883 -0.00004 0.00000 0.00691 0.00689 3.07572 D13 0.92575 0.00014 0.00000 -0.03614 -0.03666 0.88909 D14 3.10406 0.00001 0.00000 0.01902 0.01908 3.12314 D15 -0.03775 -0.00003 0.00000 0.00048 0.00058 -0.03716 D16 -2.18082 0.00015 0.00000 -0.04257 -0.04297 -2.22379 D17 -0.33320 0.00012 0.00000 -0.04543 -0.04524 -0.37844 D18 1.75950 0.00026 0.00000 -0.04395 -0.04390 1.71560 D19 -2.48948 0.00020 0.00000 -0.04157 -0.04151 -2.53098 D20 2.80860 0.00015 0.00000 -0.02770 -0.02758 2.78102 D21 -1.38189 0.00030 0.00000 -0.02623 -0.02624 -1.40812 D22 0.65232 0.00023 0.00000 -0.02384 -0.02385 0.62848 D23 -1.33296 0.00007 0.00000 0.02085 0.02114 -1.31182 D24 0.75974 0.00022 0.00000 0.02232 0.02248 0.78222 D25 2.79395 0.00016 0.00000 0.02471 0.02487 2.81882 D26 -1.40404 0.00040 0.00000 -0.03660 -0.03659 -1.44063 D27 2.40406 0.00079 0.00000 -0.10700 -0.10864 2.29542 D28 0.55493 0.00032 0.00000 -0.05410 -0.05506 0.49987 D29 0.89911 0.00041 0.00000 -0.00403 -0.00302 0.89609 D30 -1.57597 0.00080 0.00000 -0.07443 -0.07508 -1.65105 D31 2.85808 0.00033 0.00000 -0.02153 -0.02149 2.83659 D32 2.83811 0.00038 0.00000 -0.02063 -0.01986 2.81825 D33 0.36302 0.00077 0.00000 -0.09103 -0.09191 0.27111 D34 -1.48611 0.00030 0.00000 -0.03813 -0.03833 -1.52444 D35 0.81439 -0.00038 0.00000 0.01180 0.01188 0.82627 D36 2.96120 -0.00033 0.00000 0.00999 0.01002 2.97122 D37 -1.26688 -0.00035 0.00000 0.00630 0.00636 -1.26052 D38 -1.25762 -0.00058 0.00000 0.00934 0.00942 -1.24820 D39 0.88919 -0.00054 0.00000 0.00753 0.00756 0.89675 D40 2.94429 -0.00055 0.00000 0.00384 0.00390 2.94820 D41 2.97526 -0.00043 0.00000 0.00861 0.00868 2.98394 D42 -1.16111 -0.00038 0.00000 0.00679 0.00683 -1.15429 D43 0.89399 -0.00040 0.00000 0.00310 0.00317 0.89716 D44 -0.92701 0.00039 0.00000 0.04334 0.04337 -0.88364 D45 -3.10241 0.00001 0.00000 0.03787 0.03802 -3.06439 D46 1.22445 0.00021 0.00000 0.05043 0.05069 1.27514 D47 -3.06750 0.00034 0.00000 0.04700 0.04696 -3.02054 D48 1.04029 -0.00005 0.00000 0.04153 0.04160 1.08189 D49 -0.91604 0.00015 0.00000 0.05410 0.05428 -0.86175 D50 1.16914 0.00031 0.00000 0.04882 0.04875 1.21790 D51 -1.00626 -0.00008 0.00000 0.04335 0.04340 -0.96286 D52 -2.96258 0.00012 0.00000 0.05592 0.05608 -2.90650 D53 0.54646 0.00067 0.00000 -0.03477 -0.03516 0.51130 D54 -1.48702 0.00089 0.00000 -0.04297 -0.04318 -1.53020 D55 2.74819 0.00069 0.00000 -0.03924 -0.03976 2.70843 D56 -1.60465 0.00068 0.00000 -0.04905 -0.04874 -1.65338 D57 2.64506 0.00089 0.00000 -0.05726 -0.05676 2.58830 D58 0.59708 0.00069 0.00000 -0.05353 -0.05333 0.54375 D59 2.64037 0.00057 0.00000 -0.04736 -0.04732 2.59304 D60 0.60689 0.00079 0.00000 -0.05557 -0.05534 0.55155 D61 -1.44109 0.00058 0.00000 -0.05184 -0.05192 -1.49301 D62 0.40887 -0.00060 0.00000 0.01487 0.01359 0.42246 D63 2.48224 -0.00076 0.00000 0.02511 0.02451 2.50675 D64 -1.68732 -0.00035 0.00000 0.02660 0.02586 -1.66145 D65 1.13823 0.00016 0.00000 -0.08734 -0.08753 1.05070 D66 -3.07158 0.00000 0.00000 -0.07710 -0.07661 3.13500 D67 -0.95795 0.00041 0.00000 -0.07560 -0.07525 -1.03321 D68 -2.00568 0.00009 0.00000 -0.03844 -0.03914 -2.04482 D69 0.06770 -0.00008 0.00000 -0.02820 -0.02822 0.03947 D70 2.18132 0.00033 0.00000 -0.02670 -0.02687 2.15445 D71 -1.84807 0.00020 0.00000 0.02803 0.02835 -1.81972 D72 1.31114 0.00014 0.00000 0.01912 0.01937 1.33051 D73 -0.05980 0.00004 0.00000 0.00962 0.00964 -0.05016 D74 3.09941 -0.00002 0.00000 0.00071 0.00066 3.10007 D75 3.07961 -0.00004 0.00000 0.05571 0.05553 3.13514 D76 -0.04437 -0.00009 0.00000 0.04680 0.04656 0.00219 D77 2.14868 -0.00007 0.00000 0.04686 0.04689 2.19557 D78 -0.97811 -0.00006 0.00000 0.05422 0.05418 -0.92393 D79 -0.05507 0.00009 0.00000 0.03900 0.03910 -0.01598 D80 3.10132 0.00010 0.00000 0.04635 0.04639 -3.13548 D81 -2.19864 -0.00026 0.00000 0.03572 0.03584 -2.16280 D82 0.95775 -0.00025 0.00000 0.04308 0.04313 1.00088 D83 0.02074 -0.00007 0.00000 -0.03430 -0.03430 -0.01356 D84 -3.13343 -0.00007 0.00000 -0.04055 -0.04050 3.10926 D85 0.02268 0.00003 0.00000 0.01596 0.01592 0.03860 D86 -3.13201 0.00008 0.00000 0.02272 0.02267 -3.10935 Item Value Threshold Converged? Maximum Force 0.000894 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.291833 0.001800 NO RMS Displacement 0.057580 0.001200 NO Predicted change in Energy= 8.701963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528659 0.245915 -1.118842 2 6 0 2.313117 -0.914391 -0.941595 3 6 0 2.652740 -1.344995 0.308461 4 6 0 2.269059 -0.591399 1.521694 5 6 0 1.972999 0.864841 1.215084 6 6 0 1.056855 0.999430 0.006359 7 1 0 3.212267 -2.282140 0.462580 8 1 0 2.623747 -1.481714 -1.834620 9 1 0 1.196815 0.525135 -2.132645 10 1 0 1.341102 -1.080538 1.944080 11 1 0 3.069257 -0.666871 2.304826 12 1 0 1.518348 1.358049 2.112684 13 1 0 2.931881 1.404586 0.989382 14 1 0 0.910727 2.086115 -0.258692 15 6 0 -0.856802 -0.812473 0.214973 16 6 0 -0.446237 0.541603 0.451480 17 6 0 -1.449638 1.359731 -0.365126 18 8 0 -2.331486 0.522986 -1.018959 19 1 0 -0.402324 -1.712649 0.608294 20 1 0 -0.454437 0.842426 1.532997 21 6 0 -1.965803 -0.831907 -0.701581 22 8 0 -2.662897 -1.669623 -1.259262 23 8 0 -1.566683 2.566354 -0.531682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411772 0.000000 3 C 2.414901 1.365066 0.000000 4 C 2.867354 2.484766 1.478868 0.000000 5 C 2.455141 2.816490 2.483422 1.517332 0.000000 6 C 1.434037 2.477806 2.852094 2.509266 1.522646 7 H 3.424397 2.156598 1.102300 2.206801 3.464900 8 H 2.167085 1.102650 2.147634 3.490460 3.902625 9 H 1.102670 2.176457 3.402367 3.968697 3.453282 10 H 3.343075 3.049515 2.113192 1.130827 2.171458 11 H 3.863693 3.342494 2.149142 1.122189 2.176111 12 H 3.417558 3.888992 3.442166 2.170986 1.120557 13 H 2.784988 3.080454 2.846360 2.169480 1.123263 14 H 2.123213 3.381729 3.889574 3.490547 2.189052 15 C 2.930815 3.375860 3.550944 3.395203 3.438224 16 C 2.540385 3.416814 3.630890 3.130796 2.557397 17 C 3.267863 4.434217 4.959715 4.603880 3.802161 18 O 3.871365 4.862549 5.485791 5.372317 4.861729 19 H 3.247717 3.226917 3.091680 3.037728 3.557219 20 H 3.364632 4.107234 3.992348 3.077891 2.448269 21 C 3.680635 4.286440 4.755458 4.789035 4.697523 22 O 4.610656 5.043015 5.551498 5.763721 5.834161 23 O 3.912842 5.228428 5.814466 5.375934 4.298335 6 7 8 9 10 6 C 0.000000 7 H 3.952548 0.000000 8 H 3.464163 2.502832 0.000000 9 H 2.195424 4.321809 2.480402 0.000000 10 H 2.856891 2.672068 4.010573 4.383913 0.000000 11 H 3.479837 2.454265 4.242341 4.961660 1.813223 12 H 2.185906 4.340873 4.986719 4.338196 2.450826 13 H 2.155506 3.734713 4.049773 3.678443 3.101268 14 H 1.128047 4.989886 4.259975 2.455647 3.881381 15 C 2.643595 4.333423 4.094256 3.393796 2.809351 16 C 1.633103 4.621504 4.329534 3.062286 2.837918 17 C 2.559361 5.973415 5.179352 3.290044 4.367560 18 O 3.571993 6.387245 5.407260 3.699894 4.983854 19 H 3.137977 3.662079 3.895929 3.882998 2.285482 20 H 2.153898 4.934919 5.120321 4.032895 2.662845 21 C 3.604364 5.501896 4.771791 3.727152 4.242283 22 O 4.749968 6.152842 5.321179 4.525167 5.161437 23 O 3.102852 6.880030 5.970276 3.790327 5.280571 11 12 13 14 15 11 H 0.000000 12 H 2.557838 0.000000 13 H 2.457681 1.806114 0.000000 14 H 4.337027 2.553959 2.471282 0.000000 15 C 4.450014 3.735479 4.457486 3.427875 0.000000 16 C 4.153793 2.699217 3.527855 2.175135 1.434581 17 C 5.626382 3.866327 4.586329 2.471899 2.325176 18 O 6.452235 5.032468 5.702078 3.678767 2.341097 19 H 4.002967 3.921907 4.580317 4.111736 1.082390 20 H 3.910258 2.119854 3.475441 2.573049 2.153550 21 C 5.866647 4.985509 5.643453 4.121338 1.438865 22 O 6.823915 6.166005 6.768213 5.279914 2.483959 23 O 6.323880 4.239113 4.888805 2.538250 3.532406 16 17 18 19 20 16 C 0.000000 17 C 1.530684 0.000000 18 O 2.390963 1.380325 0.000000 19 H 2.260126 3.388795 3.371599 0.000000 20 H 1.122604 2.204745 3.183997 2.717757 0.000000 21 C 2.350566 2.276600 1.438815 2.221699 3.175053 22 O 3.567876 3.383558 2.230496 2.932542 4.357109 23 O 2.514284 1.223674 2.235557 4.578770 2.910656 21 22 23 21 C 0.000000 22 O 1.224221 0.000000 23 O 3.425834 4.435601 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096362 -0.054868 -1.388717 2 6 0 -2.047174 0.978454 -1.242765 3 6 0 -2.778354 1.099512 -0.096411 4 6 0 -2.653037 0.128853 1.012268 5 6 0 -2.090468 -1.199666 0.542322 6 6 0 -0.862604 -0.999798 -0.335661 7 1 0 -3.478987 1.937082 0.054101 8 1 0 -2.167924 1.703159 -2.064993 9 1 0 -0.459139 -0.080828 -2.288248 10 1 0 -1.955115 0.579953 1.779199 11 1 0 -3.643386 -0.027075 1.516454 12 1 0 -1.844050 -1.842781 1.426250 13 1 0 -2.866175 -1.745256 -0.059616 14 1 0 -0.503722 -1.988686 -0.742837 15 6 0 0.654859 0.856872 0.777300 16 6 0 0.379770 -0.542329 0.620505 17 6 0 1.672175 -1.086992 0.007296 18 8 0 2.581598 -0.065715 -0.180429 19 1 0 -0.008078 1.613812 1.176202 20 1 0 0.124483 -1.070895 1.577421 21 6 0 1.963417 1.156767 0.259544 22 8 0 2.670138 2.144539 0.106018 23 8 0 1.991858 -2.216238 -0.339091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3760851 0.6204944 0.5102539 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.9251942524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003174 -0.003967 0.001462 Ang= -0.61 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) = -0.287741008248E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000466797 -0.001562834 -0.000845942 2 6 -0.000442928 0.001973693 -0.000699662 3 6 -0.000873126 0.000171616 0.000996339 4 6 -0.000193925 -0.000606488 -0.000487099 5 6 -0.000110733 -0.000748231 0.000266934 6 6 0.001009251 -0.000240943 -0.000616875 7 1 -0.000201192 -0.000018188 -0.000813642 8 1 -0.000257551 -0.000210182 -0.000080075 9 1 0.000460656 0.000339687 -0.000087565 10 1 0.000539858 0.000067829 0.000553838 11 1 0.000325893 0.000236067 -0.000389838 12 1 -0.000260099 -0.000091305 -0.000185304 13 1 0.000013254 0.000072174 0.000496363 14 1 -0.000132963 0.000549021 0.001175705 15 6 0.001007873 -0.003116709 -0.000825481 16 6 -0.000358156 0.002035538 0.001294889 17 6 -0.000522034 0.000007918 -0.001547778 18 8 0.000956078 -0.000432712 0.000118325 19 1 -0.001013507 0.000230188 0.002196655 20 1 0.000121089 0.000868495 -0.000216092 21 6 0.000049881 0.000463793 -0.001105380 22 8 -0.000256283 -0.000455376 0.000357068 23 8 -0.000328134 0.000466949 0.000444618 ------------------------------------------------------------------- Cartesian Forces: Max 0.003116709 RMS 0.000823985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001951407 RMS 0.000385354 Search for a saddle point. Step number 85 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 57 77 84 85 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00066 0.00189 0.00348 0.00680 0.01063 Eigenvalues --- 0.01370 0.01622 0.01808 0.02062 0.02200 Eigenvalues --- 0.02570 0.02625 0.03111 0.03157 0.03301 Eigenvalues --- 0.03632 0.03815 0.03968 0.04132 0.04233 Eigenvalues --- 0.04564 0.04941 0.05555 0.05605 0.06043 Eigenvalues --- 0.06464 0.06714 0.06803 0.07268 0.08409 Eigenvalues --- 0.09622 0.09830 0.10135 0.11078 0.12331 Eigenvalues --- 0.13138 0.14244 0.14969 0.20869 0.23452 Eigenvalues --- 0.25806 0.27931 0.29685 0.31122 0.34110 Eigenvalues --- 0.35421 0.37794 0.38491 0.39602 0.39634 Eigenvalues --- 0.39674 0.40131 0.40270 0.40670 0.41474 Eigenvalues --- 0.43291 0.44126 0.45865 0.51763 0.58018 Eigenvalues --- 0.62702 0.93242 0.94531 Eigenvectors required to have negative eigenvalues: D27 R8 D30 D33 D54 1 -0.31266 0.28990 -0.28300 -0.27280 -0.20080 D57 D53 D28 D55 D56 1 -0.19825 -0.19692 -0.19585 -0.19498 -0.19438 RFO step: Lambda0=2.527130378D-03 Lambda=-2.85361551D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10703237 RMS(Int)= 0.00936690 Iteration 2 RMS(Cart)= 0.01166934 RMS(Int)= 0.00206010 Iteration 3 RMS(Cart)= 0.00012423 RMS(Int)= 0.00205716 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00205716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66786 -0.00137 0.00000 0.00538 0.00679 2.67465 R2 2.70994 0.00102 0.00000 -0.00829 -0.00850 2.70144 R3 2.08374 0.00003 0.00000 -0.00050 -0.00050 2.08324 R4 2.57960 0.00069 0.00000 -0.00179 -0.00014 2.57946 R5 2.08371 0.00010 0.00000 -0.00032 -0.00032 2.08339 R6 2.79466 -0.00036 0.00000 -0.00351 -0.00318 2.79148 R7 2.08304 -0.00020 0.00000 -0.00069 -0.00069 2.08236 R8 6.71031 -0.00036 0.00000 0.21668 0.21426 6.92457 R9 2.86734 -0.00016 0.00000 0.00348 0.00562 2.87296 R10 2.13695 -0.00027 0.00000 -0.00154 -0.00154 2.13541 R11 2.12063 -0.00006 0.00000 -0.00076 -0.00076 2.11987 R12 2.87738 0.00014 0.00000 0.00440 0.00609 2.88347 R13 2.11755 -0.00008 0.00000 -0.00117 -0.00117 2.11638 R14 2.12266 -0.00005 0.00000 0.00047 0.00047 2.12313 R15 2.13170 0.00027 0.00000 -0.00172 -0.00172 2.12998 R16 3.08612 0.00050 0.00000 0.06324 0.06343 3.14954 R17 2.71096 0.00195 0.00000 -0.00203 -0.00677 2.70419 R18 2.04542 0.00018 0.00000 0.00120 0.00120 2.04662 R19 2.71906 0.00008 0.00000 0.00730 0.00492 2.72398 R20 2.89257 0.00083 0.00000 0.00722 0.00761 2.90018 R21 2.12141 0.00002 0.00000 -0.00332 -0.00332 2.11810 R22 2.60844 0.00017 0.00000 0.00146 0.00512 2.61356 R23 2.31241 0.00043 0.00000 -0.00182 -0.00182 2.31059 R24 2.71897 0.00001 0.00000 -0.00635 -0.00436 2.71461 R25 2.31344 0.00029 0.00000 -0.00019 -0.00019 2.31326 A1 2.11316 0.00005 0.00000 -0.00361 -0.00423 2.10892 A2 2.08377 -0.00003 0.00000 0.00075 0.00091 2.08468 A3 2.08212 -0.00001 0.00000 0.00436 0.00458 2.08671 A4 2.10886 -0.00005 0.00000 0.00012 0.00166 2.11052 A5 2.06885 0.00000 0.00000 -0.00106 -0.00188 2.06697 A6 2.10513 0.00005 0.00000 0.00105 0.00029 2.10542 A7 2.12465 0.00021 0.00000 0.00197 -0.00004 2.12461 A8 2.12059 -0.00012 0.00000 -0.00343 -0.00267 2.11791 A9 1.24790 0.00025 0.00000 -0.05229 -0.05162 1.19629 A10 2.03781 -0.00009 0.00000 0.00145 0.00271 2.04051 A11 1.25430 0.00022 0.00000 0.03582 0.03166 1.28597 A12 2.25604 -0.00028 0.00000 0.02493 0.02671 2.28274 A13 1.95401 0.00005 0.00000 -0.00489 -0.00357 1.95044 A14 1.87434 0.00001 0.00000 -0.00557 -0.00619 1.86816 A15 1.93183 0.00004 0.00000 0.00396 0.00376 1.93558 A16 1.90763 0.00012 0.00000 0.00376 0.00263 1.91026 A17 1.92271 -0.00017 0.00000 -0.00044 -0.00014 1.92257 A18 1.87066 -0.00004 0.00000 0.00347 0.00368 1.87434 A19 1.94190 -0.00001 0.00000 -0.00536 -0.00580 1.93610 A20 1.91742 0.00012 0.00000 0.00745 0.00684 1.92426 A21 1.91262 -0.00014 0.00000 -0.00454 -0.00367 1.90895 A22 1.93142 0.00005 0.00000 0.00191 0.00233 1.93375 A23 1.88772 0.00002 0.00000 -0.00058 -0.00076 1.88696 A24 1.87111 -0.00005 0.00000 0.00112 0.00106 1.87217 A25 1.95894 -0.00003 0.00000 -0.00047 -0.00035 1.95859 A26 1.94383 0.00020 0.00000 0.00895 0.00955 1.95338 A27 1.94913 0.00007 0.00000 0.00873 0.00640 1.95553 A28 1.92796 -0.00004 0.00000 -0.00350 -0.00349 1.92446 A29 1.88876 -0.00002 0.00000 -0.01219 -0.01255 1.87621 A30 1.78736 -0.00019 0.00000 -0.00224 -0.00030 1.78706 A31 1.42463 0.00000 0.00000 -0.07235 -0.07228 1.35235 A32 0.98930 0.00070 0.00000 -0.02242 -0.01521 0.97409 A33 2.45990 -0.00057 0.00000 0.13546 0.13242 2.59231 A34 2.22045 0.00025 0.00000 0.00541 -0.00164 2.21881 A35 1.91596 -0.00006 0.00000 -0.00825 -0.00112 1.91484 A36 2.14583 -0.00018 0.00000 0.00124 0.00053 2.14636 A37 2.07497 -0.00023 0.00000 0.00908 0.00255 2.07752 A38 1.88398 0.00018 0.00000 -0.01745 -0.00955 1.87443 A39 1.76622 0.00001 0.00000 -0.00155 -0.00216 1.76406 A40 1.80178 -0.00017 0.00000 0.00533 0.00279 1.80457 A41 1.99289 0.00008 0.00000 0.00101 0.00362 1.99651 A42 1.94545 0.00017 0.00000 0.00219 0.00200 1.94745 A43 1.92570 -0.00049 0.00000 -0.00361 -0.00452 1.92118 A44 2.29475 0.00015 0.00000 0.00329 0.00376 2.29851 A45 2.06254 0.00034 0.00000 0.00039 0.00082 2.06336 A46 1.87966 0.00092 0.00000 -0.00026 0.00083 1.88049 A47 1.90042 -0.00020 0.00000 0.00743 0.00228 1.90269 A48 2.40134 -0.00031 0.00000 -0.00888 -0.00650 2.39484 A49 1.98141 0.00051 0.00000 0.00126 0.00369 1.98509 D1 -0.00890 -0.00013 0.00000 -0.02424 -0.02481 -0.03371 D2 3.10457 -0.00004 0.00000 -0.02008 -0.02179 3.08278 D3 -3.05220 -0.00029 0.00000 -0.04226 -0.04135 -3.09354 D4 0.06127 -0.00021 0.00000 -0.03811 -0.03833 0.02295 D5 0.48328 -0.00001 0.00000 0.01910 0.01990 0.50318 D6 2.65527 0.00007 0.00000 0.02098 0.02236 2.67763 D7 -1.64139 0.00000 0.00000 0.02893 0.03181 -1.60958 D8 -2.75652 0.00016 0.00000 0.03691 0.03625 -2.72027 D9 -0.58453 0.00023 0.00000 0.03880 0.03871 -0.54582 D10 1.40200 0.00016 0.00000 0.04674 0.04816 1.45016 D11 -0.04716 0.00001 0.00000 0.02476 0.02451 -0.02265 D12 3.07572 0.00020 0.00000 0.02471 0.02399 3.09971 D13 0.88909 0.00039 0.00000 0.02242 0.01801 0.90710 D14 3.12314 -0.00008 0.00000 0.02055 0.02146 -3.13858 D15 -0.03716 0.00011 0.00000 0.02050 0.02094 -0.01622 D16 -2.22379 0.00031 0.00000 0.01821 0.01496 -2.20884 D17 -0.37844 0.00016 0.00000 -0.01978 -0.01908 -0.39752 D18 1.71560 0.00034 0.00000 -0.02166 -0.02191 1.69369 D19 -2.53098 0.00032 0.00000 -0.01860 -0.01908 -2.55006 D20 2.78102 -0.00002 0.00000 -0.01967 -0.01853 2.76249 D21 -1.40812 0.00017 0.00000 -0.02156 -0.02136 -1.42948 D22 0.62848 0.00014 0.00000 -0.01850 -0.01853 0.60995 D23 -1.31182 -0.00024 0.00000 0.02202 0.02404 -1.28778 D24 0.78222 -0.00006 0.00000 0.02014 0.02122 0.80344 D25 2.81882 -0.00008 0.00000 0.02320 0.02405 2.84287 D26 -1.44063 0.00041 0.00000 -0.13884 -0.13704 -1.57767 D27 2.29542 0.00083 0.00000 -0.27650 -0.27650 2.01892 D28 0.49987 0.00012 0.00000 -0.20038 -0.20295 0.29692 D29 0.89609 0.00032 0.00000 -0.12358 -0.12207 0.77402 D30 -1.65105 0.00075 0.00000 -0.26124 -0.26153 -1.91258 D31 2.83659 0.00004 0.00000 -0.18512 -0.18798 2.64861 D32 2.81825 0.00038 0.00000 -0.09604 -0.09410 2.72415 D33 0.27111 0.00080 0.00000 -0.23371 -0.23356 0.03755 D34 -1.52444 0.00009 0.00000 -0.15758 -0.16001 -1.68445 D35 0.82627 -0.00033 0.00000 0.01239 0.01179 0.83806 D36 2.97122 -0.00018 0.00000 0.01637 0.01556 2.98678 D37 -1.26052 -0.00025 0.00000 0.01943 0.01870 -1.24182 D38 -1.24820 -0.00044 0.00000 0.01992 0.01998 -1.22822 D39 0.89675 -0.00030 0.00000 0.02389 0.02375 0.92050 D40 2.94820 -0.00036 0.00000 0.02696 0.02689 2.97509 D41 2.98394 -0.00036 0.00000 0.01371 0.01401 2.99795 D42 -1.15429 -0.00021 0.00000 0.01769 0.01777 -1.13652 D43 0.89716 -0.00028 0.00000 0.02076 0.02091 0.91807 D44 -0.88364 0.00026 0.00000 -0.01452 -0.01431 -0.89795 D45 -3.06439 0.00005 0.00000 -0.02325 -0.02391 -3.08830 D46 1.27514 0.00031 0.00000 -0.01241 -0.01529 1.25985 D47 -3.02054 0.00007 0.00000 -0.02167 -0.02065 -3.04119 D48 1.08189 -0.00014 0.00000 -0.03039 -0.03025 1.05165 D49 -0.86175 0.00012 0.00000 -0.01956 -0.02163 -0.88338 D50 1.21790 0.00009 0.00000 -0.02375 -0.02280 1.19510 D51 -0.96286 -0.00012 0.00000 -0.03248 -0.03240 -0.99525 D52 -2.90650 0.00014 0.00000 -0.02164 -0.02378 -2.93028 D53 0.51130 0.00058 0.00000 -0.19241 -0.19324 0.31806 D54 -1.53020 0.00081 0.00000 -0.19157 -0.19105 -1.72125 D55 2.70843 0.00055 0.00000 -0.18652 -0.18863 2.51981 D56 -1.65338 0.00059 0.00000 -0.18907 -0.18822 -1.84161 D57 2.58830 0.00082 0.00000 -0.18823 -0.18603 2.40227 D58 0.54375 0.00056 0.00000 -0.18318 -0.18361 0.36014 D59 2.59304 0.00074 0.00000 -0.17903 -0.17905 2.41399 D60 0.55155 0.00097 0.00000 -0.17819 -0.17686 0.37468 D61 -1.49301 0.00070 0.00000 -0.17314 -0.17444 -1.66745 D62 0.42246 -0.00049 0.00000 0.13302 0.12798 0.55043 D63 2.50675 -0.00052 0.00000 0.12002 0.11935 2.62610 D64 -1.66145 -0.00039 0.00000 0.12681 0.12568 -1.53577 D65 1.05070 0.00044 0.00000 -0.02263 -0.02685 1.02386 D66 3.13500 0.00041 0.00000 -0.03563 -0.03547 3.09953 D67 -1.03321 0.00054 0.00000 -0.02884 -0.02914 -1.06234 D68 -2.04482 0.00015 0.00000 0.01629 0.01129 -2.03353 D69 0.03947 0.00012 0.00000 0.00329 0.00267 0.04214 D70 2.15445 0.00025 0.00000 0.01008 0.00900 2.16345 D71 -1.81972 0.00040 0.00000 0.06388 0.06699 -1.75273 D72 1.33051 0.00058 0.00000 0.09582 0.09826 1.42878 D73 -0.05016 -0.00004 0.00000 0.01308 0.01313 -0.03703 D74 3.10007 0.00013 0.00000 0.04502 0.04440 -3.13871 D75 3.13514 -0.00033 0.00000 0.04987 0.04944 -3.09860 D76 0.00219 -0.00016 0.00000 0.08180 0.08071 0.08290 D77 2.19557 -0.00041 0.00000 -0.01538 -0.01898 2.17659 D78 -0.92393 -0.00045 0.00000 -0.01904 -0.02230 -0.94623 D79 -0.01598 -0.00014 0.00000 -0.01984 -0.01850 -0.03448 D80 -3.13548 -0.00017 0.00000 -0.02351 -0.02182 3.12589 D81 -2.16280 -0.00022 0.00000 -0.02554 -0.02569 -2.18849 D82 1.00088 -0.00025 0.00000 -0.02920 -0.02900 0.97188 D83 -0.01356 0.00011 0.00000 0.02802 0.02671 0.01315 D84 3.10926 0.00014 0.00000 0.03119 0.02957 3.13883 D85 0.03860 -0.00003 0.00000 -0.02550 -0.02491 0.01369 D86 -3.10935 -0.00016 0.00000 -0.04906 -0.04816 3.12567 Item Value Threshold Converged? Maximum Force 0.001951 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.583848 0.001800 NO RMS Displacement 0.114772 0.001200 NO Predicted change in Energy= 2.122600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560095 0.162691 -1.131473 2 6 0 2.366071 -0.974435 -0.885295 3 6 0 2.717253 -1.323234 0.386795 4 6 0 2.300298 -0.521559 1.555360 5 6 0 1.975188 0.912169 1.167987 6 6 0 1.058336 0.952916 -0.051026 7 1 0 3.311627 -2.228700 0.589555 8 1 0 2.684921 -1.587669 -1.744219 9 1 0 1.253180 0.396065 -2.164253 10 1 0 1.377547 -1.014334 1.982707 11 1 0 3.088712 -0.537079 2.353214 12 1 0 1.511121 1.451665 2.032768 13 1 0 2.925331 1.452797 0.908693 14 1 0 0.869707 2.019721 -0.362132 15 6 0 -0.903919 -0.856471 0.076105 16 6 0 -0.452867 0.451491 0.441536 17 6 0 -1.481877 1.379597 -0.218081 18 8 0 -2.402914 0.635495 -0.932774 19 1 0 -0.430172 -1.801181 0.312802 20 1 0 -0.388263 0.626857 1.546694 21 6 0 -2.061237 -0.751033 -0.776731 22 8 0 -2.823163 -1.514467 -1.355620 23 8 0 -1.593712 2.597174 -0.222723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415365 0.000000 3 C 2.419117 1.364992 0.000000 4 C 2.869699 2.483187 1.477186 0.000000 5 C 2.453882 2.815676 2.481521 1.520306 0.000000 6 C 1.429540 2.474037 2.850360 2.509387 1.525867 7 H 3.427617 2.154632 1.101935 2.206784 3.462038 8 H 2.168975 1.102484 2.147601 3.488802 3.903056 9 H 1.102404 2.180030 3.406956 3.971651 3.448403 10 H 3.334191 3.033844 2.106458 1.130010 2.175398 11 H 3.869030 3.346854 2.150076 1.121788 2.178306 12 H 3.417057 3.889986 3.444422 2.178149 1.119938 13 H 2.773179 3.069629 2.832318 2.169545 1.123514 14 H 2.125343 3.387887 3.892258 3.490197 2.188613 15 C 2.927166 3.410431 3.664325 3.545048 3.550993 16 C 2.570949 3.426392 3.633498 3.125276 2.575928 17 C 3.401284 4.559972 5.030294 4.589589 3.753794 18 O 3.996056 5.033622 5.638616 5.445162 4.863900 19 H 3.147044 3.152447 3.184366 3.261418 3.725502 20 H 3.344268 4.008125 3.846096 2.923576 2.410545 21 C 3.751637 4.434271 4.951280 4.951191 4.779215 22 O 4.698515 5.238415 5.811091 5.975744 5.939809 23 O 4.086445 5.373572 5.858800 5.296356 4.184539 6 7 8 9 10 6 C 0.000000 7 H 3.950993 0.000000 8 H 3.459372 2.500036 0.000000 9 H 2.194032 4.325512 2.482240 0.000000 10 H 2.847462 2.675112 3.990979 4.382006 0.000000 11 H 3.481793 2.453929 4.249204 4.964619 1.814700 12 H 2.189968 4.343935 4.988084 4.335414 2.470121 13 H 2.157918 3.715440 4.042298 3.654555 3.104171 14 H 1.127139 4.991770 4.268305 2.455800 3.868031 15 C 2.672169 4.462899 4.089988 3.352779 2.977438 16 C 1.666667 4.623500 4.333753 3.115094 2.806113 17 C 2.581210 6.053905 5.338161 3.497922 4.330205 18 O 3.585873 6.570927 5.611325 3.865345 5.051124 19 H 3.151678 3.776297 3.739081 3.714481 2.583710 20 H 2.179834 4.770693 5.017838 4.064324 2.449837 21 C 3.627924 5.737413 4.915487 3.771792 4.416907 22 O 4.780793 6.475298 5.522260 4.573904 5.388926 23 O 3.125128 6.929012 6.175319 4.088914 5.170618 11 12 13 14 15 11 H 0.000000 12 H 2.558629 0.000000 13 H 2.464333 1.806526 0.000000 14 H 4.339852 2.543550 2.482336 0.000000 15 C 4.607422 3.871490 4.548525 3.407387 0.000000 16 C 4.144221 2.718384 3.554303 2.203277 1.430997 17 C 5.583501 3.745604 4.549555 2.441404 2.328214 18 O 6.506197 4.977975 5.696417 3.598855 2.343243 19 H 4.259552 4.160277 4.711991 4.092006 1.083023 20 H 3.754275 2.127025 3.474065 2.676972 2.151463 21 C 6.030283 5.050436 5.706434 4.054554 1.441469 22 O 7.047057 6.250210 6.853973 5.207186 2.483202 23 O 6.195490 4.004924 4.797025 2.534032 3.534512 16 17 18 19 20 16 C 0.000000 17 C 1.534710 0.000000 18 O 2.392753 1.383034 0.000000 19 H 2.256462 3.391942 3.373509 0.000000 20 H 1.120848 2.208402 3.194785 2.723897 0.000000 21 C 2.348849 2.277572 1.436507 2.224920 3.177377 22 O 3.565538 3.386540 2.231087 2.931253 4.351716 23 O 2.519270 1.222711 2.237669 4.581063 2.909655 21 22 23 21 C 0.000000 22 O 1.224122 0.000000 23 O 3.425784 4.438535 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172505 0.165154 -1.387648 2 6 0 -2.162030 1.130513 -1.084034 3 6 0 -2.880154 1.058488 0.074548 4 6 0 -2.680665 -0.036813 1.045423 5 6 0 -2.072732 -1.266664 0.390279 6 6 0 -0.870369 -0.888119 -0.469546 7 1 0 -3.624592 1.827609 0.336321 8 1 0 -2.323749 1.957761 -1.794652 9 1 0 -0.575447 0.272160 -2.308173 10 1 0 -1.979223 0.350638 1.842156 11 1 0 -3.645951 -0.305001 1.550109 12 1 0 -1.783926 -2.017953 1.169006 13 1 0 -2.838097 -1.752019 -0.273748 14 1 0 -0.462872 -1.799069 -0.993528 15 6 0 0.723472 0.897315 0.718892 16 6 0 0.374668 -0.481528 0.561155 17 6 0 1.657650 -1.111046 0.001692 18 8 0 2.624157 -0.138356 -0.178642 19 1 0 0.079940 1.699780 1.057795 20 1 0 0.045639 -0.986766 1.506023 21 6 0 2.067796 1.115843 0.246800 22 8 0 2.843933 2.057467 0.149695 23 8 0 1.931598 -2.262361 -0.305637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4034967 0.5980506 0.4913053 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.0233448716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999492 -0.030848 -0.005730 0.005645 Ang= -3.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.262551423144E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548222 -0.001242433 0.002078971 2 6 0.000116212 0.001144581 0.001112323 3 6 -0.000171343 -0.000123712 -0.003347094 4 6 -0.001200305 0.001921433 0.000096955 5 6 -0.001373926 -0.003174822 -0.001426313 6 6 0.001398183 0.000626426 0.001173091 7 1 -0.000272720 -0.000271556 -0.000544636 8 1 0.000201237 0.000148877 -0.000087311 9 1 -0.000358784 -0.000510784 0.000128399 10 1 0.000326137 0.000251074 0.000930668 11 1 0.000248250 0.000228588 -0.000389595 12 1 -0.000452124 -0.000449952 -0.000211669 13 1 -0.000367008 0.000264295 0.000522546 14 1 -0.001090062 -0.000525808 0.001324810 15 6 0.001988536 0.000374065 -0.002477622 16 6 -0.000983796 0.002765786 -0.000333060 17 6 0.001474066 -0.003761972 -0.001544589 18 8 0.001456645 0.000576193 0.001351689 19 1 -0.001210990 0.000041353 0.002716187 20 1 0.001535542 0.001198689 -0.000778962 21 6 -0.000929613 -0.000211025 -0.000119811 22 8 0.000537717 0.000131124 -0.000457769 23 8 -0.000323635 0.000599582 0.000282792 ------------------------------------------------------------------- Cartesian Forces: Max 0.003761972 RMS 0.001241767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003425227 RMS 0.000655772 Search for a saddle point. Step number 86 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 55 56 58 62 85 86 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00087 0.00136 0.00302 0.00493 0.01034 Eigenvalues --- 0.01143 0.01515 0.01653 0.01845 0.01989 Eigenvalues --- 0.02413 0.02584 0.03089 0.03160 0.03286 Eigenvalues --- 0.03613 0.03801 0.03964 0.04164 0.04218 Eigenvalues --- 0.04570 0.04962 0.05587 0.05674 0.06025 Eigenvalues --- 0.06466 0.06680 0.06794 0.07222 0.08347 Eigenvalues --- 0.09610 0.09830 0.10103 0.11055 0.12291 Eigenvalues --- 0.12977 0.14200 0.14887 0.20673 0.23164 Eigenvalues --- 0.25806 0.27816 0.29620 0.31048 0.34083 Eigenvalues --- 0.35211 0.37783 0.38521 0.39598 0.39625 Eigenvalues --- 0.39674 0.40091 0.40263 0.40655 0.41330 Eigenvalues --- 0.43305 0.44111 0.45862 0.51688 0.57801 Eigenvalues --- 0.62381 0.93236 0.94512 Eigenvectors required to have negative eigenvalues: R8 D27 D33 D30 D28 1 0.43754 -0.28394 -0.24196 -0.23386 -0.21319 D57 D58 D54 D60 D56 1 -0.18102 -0.17747 -0.17352 -0.17340 -0.17276 RFO step: Lambda0=1.602100521D-03 Lambda=-1.52266182D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.05162019 RMS(Int)= 0.00577244 Iteration 2 RMS(Cart)= 0.00874791 RMS(Int)= 0.00039785 Iteration 3 RMS(Cart)= 0.00001302 RMS(Int)= 0.00039771 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67465 -0.00122 0.00000 0.00619 0.00685 2.68150 R2 2.70144 -0.00093 0.00000 -0.01266 -0.01293 2.68851 R3 2.08324 -0.00013 0.00000 0.00111 0.00111 2.08435 R4 2.57946 -0.00203 0.00000 -0.00628 -0.00534 2.57412 R5 2.08339 0.00004 0.00000 -0.00012 -0.00012 2.08328 R6 2.79148 0.00150 0.00000 0.00467 0.00487 2.79635 R7 2.08236 -0.00002 0.00000 -0.00043 -0.00043 2.08192 R8 6.92457 -0.00101 0.00000 0.27958 0.27852 7.20309 R9 2.87296 -0.00199 0.00000 -0.00524 -0.00496 2.86800 R10 2.13541 -0.00002 0.00000 -0.00146 -0.00146 2.13395 R11 2.11987 -0.00011 0.00000 0.00009 0.00009 2.11996 R12 2.88347 -0.00249 0.00000 -0.01100 -0.01076 2.87271 R13 2.11638 -0.00019 0.00000 0.00137 0.00137 2.11775 R14 2.12313 -0.00030 0.00000 0.00088 0.00088 2.12401 R15 2.12998 -0.00068 0.00000 -0.00086 -0.00086 2.12912 R16 3.14954 -0.00343 0.00000 0.02688 0.02739 3.17694 R17 2.70419 0.00013 0.00000 -0.01117 -0.01132 2.69287 R18 2.04662 0.00003 0.00000 0.00059 0.00059 2.04721 R19 2.72398 -0.00020 0.00000 0.00300 0.00263 2.72661 R20 2.90018 -0.00241 0.00000 -0.00562 -0.00543 2.89475 R21 2.11810 -0.00049 0.00000 -0.00251 -0.00251 2.11559 R22 2.61356 -0.00154 0.00000 -0.00067 -0.00024 2.61331 R23 2.31059 0.00063 0.00000 0.00121 0.00121 2.31180 R24 2.71461 -0.00066 0.00000 -0.00175 -0.00167 2.71293 R25 2.31326 -0.00020 0.00000 -0.00056 -0.00056 2.31269 A1 2.10892 0.00107 0.00000 0.01122 0.01030 2.11922 A2 2.08468 -0.00068 0.00000 -0.00967 -0.00921 2.07547 A3 2.08671 -0.00038 0.00000 -0.00208 -0.00164 2.08506 A4 2.11052 -0.00035 0.00000 -0.00003 0.00032 2.11084 A5 2.06697 0.00013 0.00000 -0.00354 -0.00372 2.06325 A6 2.10542 0.00023 0.00000 0.00367 0.00349 2.10890 A7 2.12461 -0.00055 0.00000 -0.00680 -0.00787 2.11674 A8 2.11791 0.00031 0.00000 0.00685 0.00748 2.12539 A9 1.19629 -0.00031 0.00000 -0.03259 -0.03237 1.16392 A10 2.04051 0.00023 0.00000 -0.00023 0.00016 2.04068 A11 1.28597 -0.00043 0.00000 -0.01702 -0.01715 1.26882 A12 2.28274 0.00033 0.00000 0.04960 0.04961 2.33235 A13 1.95044 0.00010 0.00000 0.00146 0.00159 1.95203 A14 1.86816 0.00035 0.00000 0.00356 0.00357 1.87173 A15 1.93558 -0.00010 0.00000 -0.00302 -0.00311 1.93248 A16 1.91026 -0.00027 0.00000 0.00085 0.00067 1.91093 A17 1.92257 0.00002 0.00000 -0.00267 -0.00257 1.92000 A18 1.87434 -0.00011 0.00000 -0.00002 0.00001 1.87435 A19 1.93610 0.00050 0.00000 0.01160 0.01149 1.94760 A20 1.92426 -0.00007 0.00000 -0.00551 -0.00547 1.91879 A21 1.90895 -0.00016 0.00000 0.00112 0.00111 1.91006 A22 1.93375 -0.00022 0.00000 0.00109 0.00108 1.93483 A23 1.88696 -0.00014 0.00000 -0.00311 -0.00306 1.88390 A24 1.87217 0.00008 0.00000 -0.00574 -0.00576 1.86641 A25 1.95859 -0.00031 0.00000 0.01181 0.01092 1.96951 A26 1.95338 0.00070 0.00000 0.00940 0.00962 1.96301 A27 1.95553 -0.00023 0.00000 -0.00684 -0.00643 1.94910 A28 1.92446 0.00038 0.00000 0.00202 0.00205 1.92652 A29 1.87621 0.00046 0.00000 0.00304 0.00313 1.87934 A30 1.78706 -0.00105 0.00000 -0.02258 -0.02269 1.76437 A31 1.35235 -0.00019 0.00000 -0.04118 -0.04105 1.31130 A32 0.97409 0.00068 0.00000 0.02834 0.02846 1.00255 A33 2.59231 -0.00082 0.00000 0.02235 0.02093 2.61324 A34 2.21881 0.00003 0.00000 -0.00527 -0.00538 2.21343 A35 1.91484 0.00024 0.00000 0.00379 0.00492 1.91976 A36 2.14636 -0.00026 0.00000 0.00158 0.00056 2.14692 A37 2.07752 0.00037 0.00000 0.00221 0.00215 2.07967 A38 1.87443 -0.00018 0.00000 -0.00321 -0.00205 1.87237 A39 1.76406 -0.00093 0.00000 -0.02200 -0.02263 1.74144 A40 1.80457 -0.00041 0.00000 0.00065 -0.00015 1.80442 A41 1.99651 0.00066 0.00000 0.01173 0.01210 2.00860 A42 1.94745 0.00053 0.00000 0.01151 0.01145 1.95890 A43 1.92118 0.00070 0.00000 -0.00006 0.00008 1.92126 A44 2.29851 -0.00028 0.00000 -0.00029 -0.00037 2.29814 A45 2.06336 -0.00041 0.00000 0.00039 0.00032 2.06368 A46 1.88049 0.00041 0.00000 0.00115 0.00123 1.88173 A47 1.90269 -0.00094 0.00000 -0.00557 -0.00627 1.89642 A48 2.39484 0.00046 0.00000 0.00069 0.00102 2.39586 A49 1.98509 0.00049 0.00000 0.00518 0.00551 1.99060 D1 -0.03371 0.00015 0.00000 0.04411 0.04403 0.01032 D2 3.08278 0.00015 0.00000 0.04868 0.04854 3.13132 D3 -3.09354 0.00006 0.00000 0.05169 0.05163 -3.04191 D4 0.02295 0.00006 0.00000 0.05626 0.05614 0.07909 D5 0.50318 -0.00059 0.00000 -0.07254 -0.07264 0.43054 D6 2.67763 0.00022 0.00000 -0.05350 -0.05361 2.62402 D7 -1.60958 -0.00079 0.00000 -0.08004 -0.07989 -1.68947 D8 -2.72027 -0.00051 0.00000 -0.08048 -0.08063 -2.80089 D9 -0.54582 0.00029 0.00000 -0.06144 -0.06160 -0.60742 D10 1.45016 -0.00071 0.00000 -0.08798 -0.08788 1.36228 D11 -0.02265 0.00014 0.00000 0.01062 0.01061 -0.01204 D12 3.09971 -0.00009 0.00000 -0.00080 -0.00077 3.09895 D13 0.90710 -0.00031 0.00000 -0.04335 -0.04379 0.86331 D14 -3.13858 0.00015 0.00000 0.00605 0.00609 -3.13249 D15 -0.01622 -0.00009 0.00000 -0.00537 -0.00528 -0.02151 D16 -2.20884 -0.00031 0.00000 -0.04792 -0.04831 -2.25715 D17 -0.39752 0.00005 0.00000 -0.02724 -0.02700 -0.42452 D18 1.69369 0.00000 0.00000 -0.02308 -0.02297 1.67072 D19 -2.55006 0.00002 0.00000 -0.02264 -0.02256 -2.57262 D20 2.76249 0.00028 0.00000 -0.01638 -0.01624 2.74625 D21 -1.42948 0.00023 0.00000 -0.01222 -0.01221 -1.44169 D22 0.60995 0.00025 0.00000 -0.01178 -0.01179 0.59816 D23 -1.28778 0.00047 0.00000 0.03218 0.03241 -1.25537 D24 0.80344 0.00042 0.00000 0.03634 0.03644 0.83987 D25 2.84287 0.00044 0.00000 0.03677 0.03685 2.87972 D26 -1.57767 0.00023 0.00000 -0.04754 -0.04826 -1.62593 D27 2.01892 0.00106 0.00000 -0.06438 -0.06430 1.95462 D28 0.29692 0.00015 0.00000 -0.10159 -0.10253 0.19439 D29 0.77402 0.00011 0.00000 -0.01618 -0.01607 0.75795 D30 -1.91258 0.00094 0.00000 -0.03302 -0.03210 -1.94468 D31 2.64861 0.00003 0.00000 -0.07022 -0.07034 2.57827 D32 2.72415 0.00007 0.00000 -0.02887 -0.02901 2.69514 D33 0.03755 0.00090 0.00000 -0.04571 -0.04505 -0.00750 D34 -1.68445 0.00000 0.00000 -0.08292 -0.08328 -1.76773 D35 0.83806 -0.00012 0.00000 -0.00123 -0.00117 0.83689 D36 2.98678 -0.00010 0.00000 0.00433 0.00431 2.99109 D37 -1.24182 -0.00015 0.00000 -0.00525 -0.00524 -1.24706 D38 -1.22822 -0.00044 0.00000 -0.00710 -0.00703 -1.23524 D39 0.92050 -0.00043 0.00000 -0.00154 -0.00154 0.91896 D40 2.97509 -0.00047 0.00000 -0.01112 -0.01110 2.96399 D41 2.99795 -0.00016 0.00000 -0.00601 -0.00591 2.99204 D42 -1.13652 -0.00014 0.00000 -0.00046 -0.00043 -1.13694 D43 0.91807 -0.00019 0.00000 -0.01003 -0.00998 0.90808 D44 -0.89795 0.00067 0.00000 0.05060 0.05061 -0.84734 D45 -3.08830 -0.00031 0.00000 0.02794 0.02794 -3.06036 D46 1.25985 0.00049 0.00000 0.05178 0.05185 1.31171 D47 -3.04119 0.00056 0.00000 0.04877 0.04877 -2.99242 D48 1.05165 -0.00042 0.00000 0.02611 0.02611 1.07775 D49 -0.88338 0.00039 0.00000 0.04995 0.05002 -0.83337 D50 1.19510 0.00068 0.00000 0.05695 0.05694 1.25204 D51 -0.99525 -0.00030 0.00000 0.03428 0.03427 -0.96098 D52 -2.93028 0.00050 0.00000 0.05813 0.05818 -2.87210 D53 0.31806 0.00010 0.00000 -0.05064 -0.05151 0.26656 D54 -1.72125 0.00053 0.00000 -0.05037 -0.05105 -1.77230 D55 2.51981 0.00043 0.00000 -0.05205 -0.05294 2.46686 D56 -1.84161 0.00032 0.00000 -0.06318 -0.06324 -1.90485 D57 2.40227 0.00076 0.00000 -0.06292 -0.06279 2.33948 D58 0.36014 0.00066 0.00000 -0.06459 -0.06468 0.29546 D59 2.41399 0.00019 0.00000 -0.05629 -0.05644 2.35755 D60 0.37468 0.00063 0.00000 -0.05603 -0.05599 0.31869 D61 -1.66745 0.00053 0.00000 -0.05770 -0.05788 -1.72533 D62 0.55043 -0.00067 0.00000 0.01477 0.01350 0.56393 D63 2.62610 -0.00100 0.00000 0.01244 0.01199 2.63810 D64 -1.53577 -0.00025 0.00000 0.03359 0.03298 -1.50279 D65 1.02386 0.00044 0.00000 0.00496 0.00400 1.02786 D66 3.09953 0.00012 0.00000 0.00262 0.00249 3.10202 D67 -1.06234 0.00086 0.00000 0.02377 0.02349 -1.03886 D68 -2.03353 0.00023 0.00000 0.00342 0.00252 -2.03101 D69 0.04214 -0.00009 0.00000 0.00108 0.00101 0.04315 D70 2.16345 0.00065 0.00000 0.02224 0.02200 2.18546 D71 -1.75273 0.00045 0.00000 0.05234 0.05273 -1.70000 D72 1.42878 0.00012 0.00000 0.04180 0.04205 1.47083 D73 -0.03703 -0.00001 0.00000 -0.01044 -0.01038 -0.04742 D74 -3.13871 -0.00034 0.00000 -0.02097 -0.02106 3.12341 D75 -3.09860 -0.00023 0.00000 -0.01149 -0.01145 -3.11005 D76 0.08290 -0.00056 0.00000 -0.02203 -0.02212 0.06078 D77 2.17659 0.00029 0.00000 0.01042 0.01061 2.18720 D78 -0.94623 0.00011 0.00000 0.00827 0.00837 -0.93787 D79 -0.03448 0.00018 0.00000 0.00916 0.00927 -0.02521 D80 3.12589 0.00000 0.00000 0.00701 0.00702 3.13291 D81 -2.18849 -0.00065 0.00000 -0.01169 -0.01171 -2.20020 D82 0.97188 -0.00082 0.00000 -0.01384 -0.01396 0.95792 D83 0.01315 -0.00019 0.00000 -0.01564 -0.01573 -0.00258 D84 3.13883 -0.00004 0.00000 -0.01382 -0.01383 3.12500 D85 0.01369 0.00014 0.00000 0.01611 0.01607 0.02976 D86 3.12567 0.00039 0.00000 0.02388 0.02396 -3.13355 Item Value Threshold Converged? Maximum Force 0.003425 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.257214 0.001800 NO RMS Displacement 0.056832 0.001200 NO Predicted change in Energy= 1.098969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547505 0.099025 -1.117423 2 6 0 2.418936 -0.992221 -0.865795 3 6 0 2.803789 -1.302979 0.403382 4 6 0 2.341591 -0.508083 1.562785 5 6 0 1.958421 0.904716 1.162116 6 6 0 1.054837 0.913832 -0.060333 7 1 0 3.447739 -2.170669 0.618325 8 1 0 2.760888 -1.594658 -1.723392 9 1 0 1.181469 0.263304 -2.144856 10 1 0 1.440134 -1.035482 1.992212 11 1 0 3.126860 -0.480365 2.363473 12 1 0 1.468601 1.426904 2.024257 13 1 0 2.886435 1.487021 0.911032 14 1 0 0.852230 1.971786 -0.390632 15 6 0 -0.963142 -0.849523 0.037669 16 6 0 -0.477553 0.430265 0.433892 17 6 0 -1.484553 1.400728 -0.191150 18 8 0 -2.436345 0.700070 -0.909203 19 1 0 -0.509416 -1.810185 0.249506 20 1 0 -0.376404 0.578234 1.538973 21 6 0 -2.123858 -0.697309 -0.805788 22 8 0 -2.896214 -1.427396 -1.412572 23 8 0 -1.560686 2.621460 -0.166584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418987 0.000000 3 C 2.420064 1.362165 0.000000 4 C 2.860536 2.477574 1.479764 0.000000 5 C 2.452404 2.814759 2.482789 1.517681 0.000000 6 C 1.422699 2.478422 2.861489 2.512387 1.520174 7 H 3.431504 2.156337 1.101707 2.209018 3.460024 8 H 2.169806 1.102422 2.147111 3.486462 3.900895 9 H 1.102991 2.177995 3.402746 3.960747 3.457040 10 H 3.311867 3.021279 2.110803 1.129240 2.173028 11 H 3.866095 3.345345 2.150123 1.121837 2.174156 12 H 3.411692 3.886863 3.444158 2.172382 1.120666 13 H 2.798909 3.085825 2.837013 2.168428 1.123980 14 H 2.125763 3.386102 3.893986 3.490528 2.184794 15 C 2.921871 3.503578 3.811710 3.655656 3.588491 16 C 2.572383 3.478836 3.711101 3.178438 2.586384 17 C 3.427213 4.628021 5.104251 4.621604 3.732483 18 O 4.034312 5.141934 5.761431 5.513532 4.862737 19 H 3.121618 3.238549 3.355333 3.398296 3.780709 20 H 3.314741 4.007888 3.865509 2.927140 2.387472 21 C 3.769638 4.552752 5.109857 5.058279 4.806676 22 O 4.707835 5.360892 5.983578 6.093644 5.969527 23 O 4.114319 5.420791 5.897009 5.292685 4.134824 6 7 8 9 10 6 C 0.000000 7 H 3.962412 0.000000 8 H 3.459610 2.507427 0.000000 9 H 2.187341 4.323815 2.474716 0.000000 10 H 2.856784 2.684528 3.982811 4.343855 0.000000 11 H 3.480216 2.450640 4.251830 4.966147 1.814122 12 H 2.186311 4.340065 4.984447 4.337961 2.462760 13 H 2.151010 3.712067 4.056193 3.707133 3.102219 14 H 1.126683 4.991453 4.258961 2.470751 3.881654 15 C 2.681653 4.640955 4.186283 3.255941 3.103313 16 C 1.681164 4.712408 4.386535 3.070858 2.873029 17 C 2.588954 6.143096 5.416999 3.495479 4.388164 18 O 3.599253 6.722866 5.739330 3.847880 5.143680 19 H 3.156446 3.990620 3.825398 3.590462 2.727257 20 H 2.172292 4.798764 5.020666 4.012074 2.471703 21 C 3.640821 5.936462 5.050542 3.693381 4.543699 22 O 4.787557 6.702443 5.668103 4.474618 5.527211 23 O 3.125418 6.976023 6.235006 4.122362 5.199860 11 12 13 14 15 11 H 0.000000 12 H 2.550013 0.000000 13 H 2.457234 1.803645 0.000000 14 H 4.332676 2.551176 2.463192 0.000000 15 C 4.719509 3.878405 4.587095 3.382130 0.000000 16 C 4.188595 2.703713 3.558203 2.196463 1.425008 17 C 5.597298 3.691860 4.508634 2.413806 2.321175 18 O 6.561486 4.937822 5.680187 3.563833 2.338404 19 H 4.411325 4.188202 4.779224 4.070278 1.083335 20 H 3.751439 2.088011 3.444753 2.678602 2.153291 21 C 6.136882 5.042539 5.729031 4.019144 1.442862 22 O 7.171668 6.245834 6.879825 5.162328 2.484734 23 O 6.164056 3.924707 4.714349 2.508871 3.527960 16 17 18 19 20 16 C 0.000000 17 C 1.531837 0.000000 18 O 2.390307 1.382906 0.000000 19 H 2.248250 3.384528 3.370021 0.000000 20 H 1.119522 2.213100 3.201838 2.717528 0.000000 21 C 2.349159 2.277772 1.435622 2.226783 3.190377 22 O 3.565145 3.388649 2.234048 2.933571 4.368479 23 O 2.516959 1.223351 2.238303 4.573595 2.913111 21 22 23 21 C 0.000000 22 O 1.223825 0.000000 23 O 3.426364 4.441774 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181973 0.266017 -1.344903 2 6 0 -2.236173 1.165275 -1.039089 3 6 0 -2.978909 1.014820 0.092811 4 6 0 -2.725615 -0.097027 1.035860 5 6 0 -2.052573 -1.273871 0.353652 6 6 0 -0.870070 -0.828890 -0.491693 7 1 0 -3.774276 1.727363 0.363795 8 1 0 -2.425675 2.001304 -1.732255 9 1 0 -0.541218 0.472729 -2.218569 10 1 0 -2.052576 0.301607 1.850288 11 1 0 -3.679978 -0.429957 1.522549 12 1 0 -1.734603 -2.028414 1.118799 13 1 0 -2.789552 -1.785046 -0.323764 14 1 0 -0.438693 -1.704309 -1.054695 15 6 0 0.777861 0.900123 0.727363 16 6 0 0.394745 -0.461300 0.553024 17 6 0 1.658333 -1.115404 -0.014441 18 8 0 2.653541 -0.168197 -0.171887 19 1 0 0.151568 1.710819 1.079702 20 1 0 0.031480 -0.974483 1.479314 21 6 0 2.127648 1.096900 0.257038 22 8 0 2.918327 2.025622 0.156780 23 8 0 1.899867 -2.268859 -0.342757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4258874 0.5820320 0.4802807 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.9398615670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.012445 -0.001564 0.000991 Ang= -1.44 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) = -0.260775889228E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170445 -0.002311814 0.000121007 2 6 -0.000175189 0.001222045 0.000698908 3 6 -0.001192223 0.000815980 -0.001605233 4 6 -0.000205153 -0.000277185 -0.000239494 5 6 0.000391065 -0.000561857 0.000642394 6 6 0.001315544 0.000989333 -0.000594051 7 1 -0.000166853 0.000005486 -0.000805117 8 1 -0.000062848 -0.000035443 0.000007748 9 1 0.000219405 0.000060522 0.000034836 10 1 0.000382603 0.000127571 0.000829423 11 1 0.000220315 0.000168882 -0.000229200 12 1 -0.000334066 -0.000179781 -0.000145151 13 1 0.000017315 0.000046493 0.000424730 14 1 -0.000689894 -0.000115901 0.000645960 15 6 0.002128825 -0.002562133 -0.002478199 16 6 -0.001911982 0.001989422 0.001628326 17 6 0.000378708 -0.000783276 -0.000973728 18 8 0.000217901 0.000997111 -0.000238087 19 1 -0.001403623 -0.000423157 0.002391313 20 1 0.000615163 0.000758706 -0.000277630 21 6 0.000114927 -0.000106959 -0.000137831 22 8 0.000490076 0.000864315 0.000211929 23 8 -0.000520460 -0.000688357 0.000087147 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562133 RMS 0.000933955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001602724 RMS 0.000400657 Search for a saddle point. Step number 87 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 55 61 62 63 70 76 86 87 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00108 0.00065 0.00323 0.00348 0.00905 Eigenvalues --- 0.01076 0.01514 0.01626 0.01817 0.01976 Eigenvalues --- 0.02384 0.02559 0.03101 0.03160 0.03279 Eigenvalues --- 0.03599 0.03792 0.03960 0.04149 0.04193 Eigenvalues --- 0.04540 0.04951 0.05555 0.05709 0.06005 Eigenvalues --- 0.06462 0.06665 0.06788 0.07166 0.08335 Eigenvalues --- 0.09608 0.09831 0.10073 0.11033 0.12187 Eigenvalues --- 0.12847 0.14184 0.14842 0.20572 0.22992 Eigenvalues --- 0.25732 0.27758 0.29589 0.31047 0.34029 Eigenvalues --- 0.35152 0.37776 0.38499 0.39588 0.39613 Eigenvalues --- 0.39673 0.40084 0.40256 0.40652 0.41275 Eigenvalues --- 0.43269 0.44093 0.45810 0.51636 0.57693 Eigenvalues --- 0.61967 0.93233 0.94512 Eigenvectors required to have negative eigenvalues: R8 D28 D27 D31 D34 1 -0.41327 0.28157 0.23198 0.23108 0.21570 D56 D59 D58 D53 D61 1 0.19511 0.18931 0.18901 0.18845 0.18320 RFO step: Lambda0=6.286411817D-04 Lambda=-1.92471026D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.05238927 RMS(Int)= 0.00233994 Iteration 2 RMS(Cart)= 0.00242521 RMS(Int)= 0.00093395 Iteration 3 RMS(Cart)= 0.00001141 RMS(Int)= 0.00093394 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00093394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68150 -0.00160 0.00000 0.01289 0.01265 2.69415 R2 2.68851 0.00069 0.00000 -0.02786 -0.02837 2.66014 R3 2.08435 -0.00010 0.00000 0.00029 0.00029 2.08464 R4 2.57412 -0.00136 0.00000 -0.00938 -0.00911 2.56501 R5 2.08328 -0.00001 0.00000 -0.00065 -0.00065 2.08263 R6 2.79635 0.00050 0.00000 0.00183 0.00125 2.79760 R7 2.08192 -0.00026 0.00000 -0.00078 -0.00078 2.08115 R8 7.20309 -0.00064 0.00000 0.21252 0.21329 7.41637 R9 2.86800 -0.00010 0.00000 0.00452 0.00358 2.87158 R10 2.13395 -0.00005 0.00000 -0.00266 -0.00266 2.13129 R11 2.11996 -0.00001 0.00000 -0.00021 -0.00021 2.11975 R12 2.87271 0.00051 0.00000 -0.00404 -0.00434 2.86837 R13 2.11775 -0.00005 0.00000 0.00013 0.00013 2.11788 R14 2.12401 -0.00006 0.00000 0.00141 0.00141 2.12542 R15 2.12912 -0.00017 0.00000 -0.00683 -0.00683 2.12229 R16 3.17694 0.00013 0.00000 0.12628 0.12584 3.30278 R17 2.69287 0.00118 0.00000 -0.02444 -0.02184 2.67103 R18 2.04721 0.00025 0.00000 0.00249 0.00249 2.04970 R19 2.72661 -0.00010 0.00000 0.01203 0.01301 2.73962 R20 2.89475 -0.00030 0.00000 -0.00375 -0.00373 2.89102 R21 2.11559 -0.00012 0.00000 -0.01118 -0.01118 2.10441 R22 2.61331 -0.00070 0.00000 0.00494 0.00325 2.61656 R23 2.31180 -0.00065 0.00000 -0.00213 -0.00213 2.30967 R24 2.71293 0.00030 0.00000 -0.00417 -0.00528 2.70765 R25 2.31269 -0.00093 0.00000 -0.00311 -0.00311 2.30958 A1 2.11922 0.00048 0.00000 0.00159 0.00054 2.11976 A2 2.07547 -0.00029 0.00000 -0.00740 -0.00687 2.06860 A3 2.08506 -0.00016 0.00000 0.00573 0.00625 2.09132 A4 2.11084 0.00006 0.00000 0.00056 0.00030 2.11114 A5 2.06325 -0.00004 0.00000 -0.00456 -0.00445 2.05880 A6 2.10890 -0.00003 0.00000 0.00416 0.00427 2.11318 A7 2.11674 0.00032 0.00000 0.00134 0.00138 2.11812 A8 2.12539 -0.00012 0.00000 -0.00244 -0.00199 2.12340 A9 1.16392 -0.00022 0.00000 -0.02591 -0.02525 1.13867 A10 2.04068 -0.00020 0.00000 0.00110 0.00061 2.04129 A11 1.26882 0.00056 0.00000 -0.00549 -0.00525 1.26357 A12 2.33235 -0.00011 0.00000 0.04351 0.04323 2.37559 A13 1.95203 -0.00009 0.00000 -0.00315 -0.00365 1.94838 A14 1.87173 0.00018 0.00000 0.00579 0.00591 1.87763 A15 1.93248 0.00010 0.00000 -0.00045 -0.00028 1.93220 A16 1.91093 0.00010 0.00000 0.00118 0.00133 1.91226 A17 1.92000 -0.00011 0.00000 -0.00176 -0.00161 1.91839 A18 1.87435 -0.00017 0.00000 -0.00133 -0.00141 1.87294 A19 1.94760 -0.00028 0.00000 0.00754 0.00727 1.95487 A20 1.91879 0.00020 0.00000 -0.00114 -0.00116 1.91763 A21 1.91006 -0.00009 0.00000 -0.00412 -0.00397 1.90609 A22 1.93483 0.00011 0.00000 0.00364 0.00374 1.93858 A23 1.88390 0.00010 0.00000 -0.00549 -0.00543 1.87847 A24 1.86641 -0.00004 0.00000 -0.00101 -0.00105 1.86536 A25 1.96951 -0.00033 0.00000 0.02281 0.02255 1.99205 A26 1.96301 0.00037 0.00000 0.02374 0.02289 1.98590 A27 1.94910 -0.00033 0.00000 -0.01942 -0.01933 1.92976 A28 1.92652 0.00026 0.00000 0.01446 0.01322 1.93973 A29 1.87934 0.00061 0.00000 -0.00981 -0.00971 1.86962 A30 1.76437 -0.00057 0.00000 -0.03973 -0.03941 1.72495 A31 1.31130 0.00032 0.00000 -0.02200 -0.02315 1.28814 A32 1.00255 0.00074 0.00000 0.07249 0.07539 1.07793 A33 2.61324 -0.00086 0.00000 -0.07198 -0.07362 2.53962 A34 2.21343 0.00062 0.00000 0.01145 0.00961 2.22304 A35 1.91976 -0.00038 0.00000 -0.00293 -0.00604 1.91372 A36 2.14692 -0.00022 0.00000 -0.00692 -0.00213 2.14480 A37 2.07967 -0.00043 0.00000 -0.00943 -0.00846 2.07121 A38 1.87237 0.00013 0.00000 -0.03943 -0.04084 1.83153 A39 1.74144 -0.00011 0.00000 -0.04455 -0.04372 1.69772 A40 1.80442 -0.00017 0.00000 0.00786 0.00805 1.81247 A41 2.00860 0.00037 0.00000 0.04167 0.03997 2.04857 A42 1.95890 0.00024 0.00000 0.04331 0.04097 1.99986 A43 1.92126 0.00043 0.00000 -0.00294 -0.00232 1.91894 A44 2.29814 0.00026 0.00000 0.00762 0.00730 2.30544 A45 2.06368 -0.00069 0.00000 -0.00461 -0.00492 2.05875 A46 1.88173 -0.00005 0.00000 -0.00347 -0.00419 1.87753 A47 1.89642 0.00017 0.00000 -0.00042 0.00165 1.89807 A48 2.39586 0.00035 0.00000 -0.00025 -0.00128 2.39458 A49 1.99060 -0.00052 0.00000 0.00073 -0.00031 1.99029 D1 0.01032 0.00013 0.00000 0.02868 0.02856 0.03888 D2 3.13132 0.00012 0.00000 0.03722 0.03711 -3.11476 D3 -3.04191 -0.00011 0.00000 0.02937 0.02932 -3.01259 D4 0.07909 -0.00012 0.00000 0.03791 0.03787 0.11695 D5 0.43054 -0.00021 0.00000 -0.06358 -0.06380 0.36674 D6 2.62402 0.00017 0.00000 -0.00610 -0.00581 2.61821 D7 -1.68947 -0.00052 0.00000 -0.05297 -0.05291 -1.74238 D8 -2.80089 0.00003 0.00000 -0.06493 -0.06524 -2.86613 D9 -0.60742 0.00041 0.00000 -0.00745 -0.00724 -0.61466 D10 1.36228 -0.00028 0.00000 -0.05432 -0.05434 1.30794 D11 -0.01204 -0.00008 0.00000 0.02287 0.02293 0.01089 D12 3.09895 -0.00001 0.00000 0.02268 0.02284 3.12179 D13 0.86331 0.00021 0.00000 -0.01708 -0.01727 0.84604 D14 -3.13249 -0.00007 0.00000 0.01422 0.01422 -3.11827 D15 -0.02151 -0.00001 0.00000 0.01402 0.01413 -0.00738 D16 -2.25715 0.00022 0.00000 -0.02574 -0.02598 -2.28313 D17 -0.42452 -0.00003 0.00000 -0.02690 -0.02675 -0.45127 D18 1.67072 0.00016 0.00000 -0.02358 -0.02349 1.64723 D19 -2.57262 0.00012 0.00000 -0.02205 -0.02188 -2.59450 D20 2.74625 -0.00009 0.00000 -0.02665 -0.02662 2.71963 D21 -1.44169 0.00009 0.00000 -0.02334 -0.02336 -1.46505 D22 0.59816 0.00005 0.00000 -0.02181 -0.02175 0.57641 D23 -1.25537 0.00000 0.00000 0.01998 0.01982 -1.23555 D24 0.83987 0.00019 0.00000 0.02329 0.02308 0.86295 D25 2.87972 0.00015 0.00000 0.02482 0.02469 2.90441 D26 -1.62593 -0.00005 0.00000 -0.04957 -0.04981 -1.67574 D27 1.95462 0.00065 0.00000 0.02232 0.01984 1.97446 D28 0.19439 -0.00040 0.00000 -0.10451 -0.10248 0.09191 D29 0.75795 0.00007 0.00000 -0.01888 -0.01852 0.73944 D30 -1.94468 0.00077 0.00000 0.05302 0.05113 -1.89355 D31 2.57827 -0.00028 0.00000 -0.07382 -0.07118 2.50709 D32 2.69514 0.00030 0.00000 -0.02092 -0.02071 2.67443 D33 -0.00750 0.00099 0.00000 0.05098 0.04894 0.04144 D34 -1.76773 -0.00006 0.00000 -0.07585 -0.07338 -1.84111 D35 0.83689 -0.00026 0.00000 -0.01543 -0.01548 0.82140 D36 2.99109 -0.00018 0.00000 -0.00633 -0.00640 2.98469 D37 -1.24706 -0.00016 0.00000 -0.01064 -0.01067 -1.25773 D38 -1.23524 -0.00049 0.00000 -0.02145 -0.02142 -1.25666 D39 0.91896 -0.00041 0.00000 -0.01234 -0.01234 0.90662 D40 2.96399 -0.00039 0.00000 -0.01666 -0.01660 2.94739 D41 2.99204 -0.00029 0.00000 -0.01949 -0.01954 2.97249 D42 -1.13694 -0.00020 0.00000 -0.01039 -0.01046 -1.14740 D43 0.90808 -0.00018 0.00000 -0.01470 -0.01473 0.89336 D44 -0.84734 0.00043 0.00000 0.05338 0.05349 -0.79384 D45 -3.06036 -0.00001 0.00000 -0.00773 -0.00799 -3.06834 D46 1.31171 0.00023 0.00000 0.03677 0.03668 1.34839 D47 -2.99242 0.00030 0.00000 0.04688 0.04705 -2.94537 D48 1.07775 -0.00015 0.00000 -0.01423 -0.01443 1.06332 D49 -0.83337 0.00009 0.00000 0.03027 0.03024 -0.80313 D50 1.25204 0.00022 0.00000 0.04931 0.04945 1.30149 D51 -0.96098 -0.00023 0.00000 -0.01179 -0.01203 -0.97301 D52 -2.87210 0.00001 0.00000 0.03270 0.03264 -2.83946 D53 0.26656 0.00018 0.00000 -0.04016 -0.04031 0.22625 D54 -1.77230 0.00058 0.00000 -0.01364 -0.01476 -1.78706 D55 2.46686 0.00031 0.00000 -0.02809 -0.02870 2.43817 D56 -1.90485 0.00040 0.00000 -0.04928 -0.04935 -1.95420 D57 2.33948 0.00079 0.00000 -0.02276 -0.02381 2.31567 D58 0.29546 0.00052 0.00000 -0.03721 -0.03774 0.25771 D59 2.35755 0.00014 0.00000 -0.04391 -0.04357 2.31398 D60 0.31869 0.00053 0.00000 -0.01738 -0.01803 0.30066 D61 -1.72533 0.00027 0.00000 -0.03184 -0.03196 -1.75729 D62 0.56393 -0.00068 0.00000 0.00871 0.00772 0.57165 D63 2.63810 -0.00090 0.00000 -0.04131 -0.04294 2.59516 D64 -1.50279 -0.00049 0.00000 0.04270 0.04179 -1.46100 D65 1.02786 0.00053 0.00000 0.11278 0.11401 1.14187 D66 3.10202 0.00031 0.00000 0.06276 0.06335 -3.11781 D67 -1.03886 0.00072 0.00000 0.14677 0.14808 -0.89078 D68 -2.03101 0.00018 0.00000 0.09162 0.09172 -1.93929 D69 0.04315 -0.00003 0.00000 0.04160 0.04106 0.08421 D70 2.18546 0.00037 0.00000 0.12561 0.12579 2.31124 D71 -1.70000 0.00047 0.00000 0.05444 0.05359 -1.64642 D72 1.47083 0.00036 0.00000 0.05142 0.05056 1.52138 D73 -0.04742 0.00002 0.00000 -0.03210 -0.03152 -0.07894 D74 3.12341 -0.00008 0.00000 -0.03513 -0.03455 3.08886 D75 -3.11005 -0.00035 0.00000 -0.05333 -0.05330 3.11984 D76 0.06078 -0.00046 0.00000 -0.05635 -0.05632 0.00446 D77 2.18720 -0.00051 0.00000 -0.06616 -0.06490 2.12230 D78 -0.93787 -0.00044 0.00000 -0.07184 -0.07071 -1.00857 D79 -0.02521 0.00002 0.00000 -0.03867 -0.03858 -0.06379 D80 3.13291 0.00009 0.00000 -0.04434 -0.04439 3.08852 D81 -2.20020 -0.00046 0.00000 -0.11954 -0.12051 -2.32071 D82 0.95792 -0.00039 0.00000 -0.12521 -0.12632 0.83160 D83 -0.00258 -0.00001 0.00000 0.02012 0.02000 0.01743 D84 3.12500 -0.00006 0.00000 0.02506 0.02501 -3.13317 D85 0.02976 0.00001 0.00000 0.00605 0.00574 0.03550 D86 -3.13355 0.00010 0.00000 0.00828 0.00796 -3.12559 Item Value Threshold Converged? Maximum Force 0.001603 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.253677 0.001800 NO RMS Displacement 0.053175 0.001200 NO Predicted change in Energy=-6.430982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515110 0.055767 -1.103154 2 6 0 2.428063 -1.010618 -0.854344 3 6 0 2.857761 -1.282641 0.404125 4 6 0 2.387182 -0.495052 1.565985 5 6 0 1.960921 0.905271 1.157939 6 6 0 1.062610 0.892497 -0.065510 7 1 0 3.548377 -2.114945 0.611905 8 1 0 2.764535 -1.613769 -1.713165 9 1 0 1.096449 0.164798 -2.117928 10 1 0 1.508560 -1.041594 2.014668 11 1 0 3.182737 -0.437693 2.354698 12 1 0 1.460433 1.417531 2.020001 13 1 0 2.874035 1.510763 0.903754 14 1 0 0.818311 1.936550 -0.399508 15 6 0 -1.027074 -0.851822 0.050932 16 6 0 -0.527707 0.402673 0.468920 17 6 0 -1.486003 1.409569 -0.170071 18 8 0 -2.406769 0.747064 -0.964087 19 1 0 -0.640609 -1.832558 0.306414 20 1 0 -0.361208 0.549732 1.560143 21 6 0 -2.128615 -0.655413 -0.870910 22 8 0 -2.868015 -1.355531 -1.546812 23 8 0 -1.557819 2.627895 -0.104105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425681 0.000000 3 C 2.421970 1.357344 0.000000 4 C 2.861505 2.474968 1.480425 0.000000 5 C 2.456206 2.817469 2.481837 1.519574 0.000000 6 C 1.407686 2.471551 2.859082 2.518245 1.517878 7 H 3.433306 2.150472 1.101296 2.209682 3.455412 8 H 2.172677 1.102079 2.145053 3.485218 3.903152 9 H 1.103146 2.179780 3.399713 3.958864 3.467985 10 H 3.305308 3.012918 2.114780 1.127831 2.174603 11 H 3.870559 3.346002 2.150414 1.121725 2.174539 12 H 3.407563 3.885109 3.443037 2.173239 1.120736 13 H 2.826901 3.105988 2.837781 2.167687 1.124725 14 H 2.125557 3.388801 3.894659 3.498172 2.189688 15 C 2.935700 3.575292 3.924576 3.752308 3.638812 16 C 2.600935 3.533411 3.782311 3.241302 2.630707 17 C 3.422002 4.652466 5.142565 4.652207 3.728164 18 O 3.984767 5.145589 5.805772 5.561123 4.858471 19 H 3.193709 3.382261 3.542676 3.541604 3.871533 20 H 3.295106 4.005555 3.880171 2.940282 2.383371 21 C 3.719737 4.570531 5.184889 5.133868 4.824549 22 O 4.626054 5.352282 6.049462 6.168228 5.978757 23 O 4.129992 5.448751 5.920130 5.301418 4.116032 6 7 8 9 10 6 C 0.000000 7 H 3.960130 0.000000 8 H 3.448577 2.504304 0.000000 9 H 2.177869 4.319857 2.471769 0.000000 10 H 2.875190 2.698273 3.975122 4.324762 0.000000 11 H 3.481631 2.446261 4.255063 4.971919 1.811956 12 H 2.187071 4.338275 4.982568 4.338696 2.459602 13 H 2.145457 3.699415 4.077126 3.755263 3.100512 14 H 1.123069 4.989071 4.256553 2.483835 3.895386 15 C 2.724515 4.779636 4.250753 3.201066 3.212742 16 C 1.747755 4.793047 4.434680 3.063699 2.936261 17 C 2.602637 6.195051 5.439557 3.465928 4.443950 18 O 3.586806 6.792541 5.733850 3.734022 5.234700 19 H 3.234997 4.209592 3.965043 3.589462 2.857041 20 H 2.188033 4.825403 5.016527 3.975066 2.496987 21 C 3.637115 6.046256 5.056753 3.553708 4.658835 22 O 4.764210 6.812258 5.640920 4.284221 5.651293 23 O 3.143206 7.005743 6.266061 4.143364 5.230395 11 12 13 14 15 11 H 0.000000 12 H 2.553470 0.000000 13 H 2.448880 1.803599 0.000000 14 H 4.337417 2.556506 2.470989 0.000000 15 C 4.816778 3.900626 4.639802 3.373924 0.000000 16 C 4.246147 2.718177 3.603996 2.217816 1.413450 17 C 5.619962 3.671234 4.491466 2.374913 2.318048 18 O 6.607614 4.930473 5.653225 3.483499 2.343130 19 H 4.556215 4.232474 4.887467 4.102798 1.084652 20 H 3.763758 2.069522 3.438200 2.674838 2.164590 21 C 6.217911 5.053289 5.733084 3.952830 1.449745 22 O 7.257811 6.256796 6.869647 5.073767 2.489091 23 O 6.157631 3.884154 4.680287 2.492231 3.523373 16 17 18 19 20 16 C 0.000000 17 C 1.529863 0.000000 18 O 2.388094 1.384624 0.000000 19 H 2.243973 3.384245 3.374603 0.000000 20 H 1.113605 2.235648 3.254996 2.706512 0.000000 21 C 2.340427 2.273384 1.432827 2.232918 3.238228 22 O 3.554083 3.383955 2.230072 2.936553 4.423492 23 O 2.518154 1.222223 2.235578 4.572247 2.918966 21 22 23 21 C 0.000000 22 O 1.222179 0.000000 23 O 3.419636 4.434603 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147197 0.366295 -1.296490 2 6 0 -2.242104 1.224765 -0.985405 3 6 0 -3.031545 0.986801 0.092806 4 6 0 -2.780279 -0.161083 0.993297 5 6 0 -2.055349 -1.287620 0.276014 6 6 0 -0.872215 -0.781073 -0.528695 7 1 0 -3.868918 1.652567 0.354368 8 1 0 -2.420156 2.093120 -1.640259 9 1 0 -0.458466 0.663096 -2.105496 10 1 0 -2.147516 0.210099 1.849940 11 1 0 -3.741531 -0.541468 1.428693 12 1 0 -1.735754 -2.066717 1.015553 13 1 0 -2.764673 -1.787846 -0.439275 14 1 0 -0.393597 -1.612641 -1.112393 15 6 0 0.823244 0.870686 0.820414 16 6 0 0.422761 -0.467178 0.602303 17 6 0 1.657352 -1.122103 -0.020061 18 8 0 2.648712 -0.174645 -0.211675 19 1 0 0.240087 1.667673 1.268980 20 1 0 -0.008529 -1.020082 1.467404 21 6 0 2.149421 1.078002 0.272658 22 8 0 2.930738 2.008868 0.143224 23 8 0 1.889867 -2.272068 -0.362619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4329992 0.5761549 0.4754665 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.2287398567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 -0.015765 0.001508 0.000812 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) = -0.271854893450E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115832 -0.002307386 0.000318584 2 6 -0.000527828 0.000802176 0.000165721 3 6 -0.000518562 -0.000125096 -0.001552047 4 6 -0.000809409 0.001385391 -0.000582742 5 6 -0.000426192 -0.001263530 -0.000163844 6 6 0.011059264 0.003574362 -0.002037280 7 1 -0.000280096 -0.000188364 -0.000369016 8 1 -0.000065833 -0.000017969 0.000006859 9 1 0.000627581 0.000341464 0.000003125 10 1 0.000307658 0.000112542 0.000711168 11 1 0.000217519 0.000319914 -0.000299440 12 1 -0.000267479 -0.000234009 -0.000343257 13 1 -0.000143852 0.000135154 0.000407616 14 1 -0.001083470 -0.000055214 0.000903722 15 6 0.002159671 0.000108261 -0.001097666 16 6 -0.010920089 -0.002249856 0.003189940 17 6 0.000956723 -0.000533811 0.000493395 18 8 0.000792736 -0.000100329 0.000015644 19 1 -0.001211455 0.000071403 0.001336200 20 1 0.000736173 0.000739065 -0.000294378 21 6 -0.000470982 -0.000526258 -0.001037787 22 8 -0.000110478 -0.000565335 0.000020108 23 8 -0.000137434 0.000577425 0.000205377 ------------------------------------------------------------------- Cartesian Forces: Max 0.011059264 RMS 0.002106856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007810267 RMS 0.000768740 Search for a saddle point. Step number 88 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 54 61 63 64 87 88 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00893 -0.00149 0.00294 0.00436 0.00923 Eigenvalues --- 0.01060 0.01515 0.01642 0.01778 0.01976 Eigenvalues --- 0.02402 0.02549 0.03088 0.03162 0.03266 Eigenvalues --- 0.03596 0.03781 0.03957 0.04109 0.04196 Eigenvalues --- 0.04533 0.04915 0.05507 0.05665 0.05981 Eigenvalues --- 0.06460 0.06691 0.06789 0.07127 0.08296 Eigenvalues --- 0.09603 0.09827 0.10036 0.11011 0.12108 Eigenvalues --- 0.12714 0.14146 0.14790 0.20446 0.22740 Eigenvalues --- 0.25614 0.27632 0.29584 0.31023 0.34013 Eigenvalues --- 0.35142 0.37753 0.38464 0.39570 0.39610 Eigenvalues --- 0.39673 0.40084 0.40234 0.40645 0.41195 Eigenvalues --- 0.43239 0.44087 0.45743 0.51601 0.57658 Eigenvalues --- 0.61691 0.93226 0.94501 Eigenvectors required to have negative eigenvalues: R16 R8 D70 D81 D82 1 0.42886 0.28878 0.27240 -0.26886 -0.26393 D67 A33 D68 A39 D63 1 0.22983 -0.16828 0.14553 -0.13976 -0.13273 RFO step: Lambda0=2.468306994D-03 Lambda=-2.41411652D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.06141997 RMS(Int)= 0.00431902 Iteration 2 RMS(Cart)= 0.00650104 RMS(Int)= 0.00055196 Iteration 3 RMS(Cart)= 0.00000781 RMS(Int)= 0.00055193 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69415 -0.00189 0.00000 -0.01272 -0.01213 2.68201 R2 2.66014 0.00054 0.00000 0.02069 0.02025 2.68039 R3 2.08464 -0.00021 0.00000 -0.00024 -0.00024 2.08441 R4 2.56501 -0.00112 0.00000 0.00489 0.00594 2.57094 R5 2.08263 -0.00002 0.00000 0.00074 0.00074 2.08337 R6 2.79760 0.00055 0.00000 -0.00185 -0.00217 2.79542 R7 2.08115 -0.00010 0.00000 0.00099 0.00099 2.08214 R8 7.41637 0.00086 0.00000 -0.25492 -0.25566 7.16072 R9 2.87158 -0.00133 0.00000 -0.00107 -0.00105 2.87053 R10 2.13129 -0.00001 0.00000 0.00146 0.00146 2.13275 R11 2.11975 -0.00004 0.00000 0.00114 0.00114 2.12090 R12 2.86837 -0.00161 0.00000 0.00198 0.00242 2.87079 R13 2.11788 -0.00025 0.00000 0.00014 0.00014 2.11803 R14 2.12542 -0.00014 0.00000 -0.00106 -0.00106 2.12436 R15 2.12229 -0.00008 0.00000 0.00511 0.00511 2.12740 R16 3.30278 0.00781 0.00000 -0.09229 -0.09213 3.21064 R17 2.67103 -0.00016 0.00000 0.02055 0.02096 2.69199 R18 2.04970 -0.00018 0.00000 -0.00190 -0.00190 2.04780 R19 2.73962 0.00035 0.00000 -0.00873 -0.00897 2.73065 R20 2.89102 -0.00109 0.00000 0.00197 0.00220 2.89322 R21 2.10441 -0.00008 0.00000 0.00752 0.00752 2.11193 R22 2.61656 0.00024 0.00000 -0.00404 -0.00387 2.61269 R23 2.30967 0.00059 0.00000 0.00112 0.00112 2.31079 R24 2.70765 0.00021 0.00000 0.00426 0.00415 2.71180 R25 2.30958 0.00038 0.00000 0.00196 0.00196 2.31155 A1 2.11976 0.00019 0.00000 -0.00127 -0.00224 2.11752 A2 2.06860 -0.00020 0.00000 0.00573 0.00620 2.07480 A3 2.09132 0.00003 0.00000 -0.00470 -0.00423 2.08709 A4 2.11114 -0.00045 0.00000 -0.00220 -0.00166 2.10948 A5 2.05880 0.00021 0.00000 0.00508 0.00475 2.06355 A6 2.11318 0.00025 0.00000 -0.00303 -0.00333 2.10984 A7 2.11812 0.00040 0.00000 0.00782 0.00640 2.12452 A8 2.12340 -0.00041 0.00000 -0.00518 -0.00410 2.11929 A9 1.13867 0.00060 0.00000 0.03867 0.03943 1.17809 A10 2.04129 0.00002 0.00000 -0.00245 -0.00213 2.03916 A11 1.26357 0.00030 0.00000 0.01464 0.01399 1.27755 A12 2.37559 -0.00071 0.00000 -0.06115 -0.06099 2.31460 A13 1.94838 0.00000 0.00000 0.00547 0.00540 1.95378 A14 1.87763 -0.00008 0.00000 -0.00019 -0.00017 1.87747 A15 1.93220 0.00032 0.00000 -0.00328 -0.00328 1.92892 A16 1.91226 0.00029 0.00000 0.00075 0.00052 1.91278 A17 1.91839 -0.00043 0.00000 -0.00145 -0.00120 1.91719 A18 1.87294 -0.00008 0.00000 -0.00150 -0.00151 1.87143 A19 1.95487 -0.00021 0.00000 -0.00147 -0.00149 1.95338 A20 1.91763 -0.00001 0.00000 -0.00073 -0.00090 1.91674 A21 1.90609 0.00021 0.00000 0.00133 0.00150 1.90760 A22 1.93858 0.00022 0.00000 -0.00374 -0.00374 1.93483 A23 1.87847 -0.00017 0.00000 0.00314 0.00315 1.88162 A24 1.86536 -0.00005 0.00000 0.00180 0.00180 1.86716 A25 1.99205 0.00041 0.00000 -0.01256 -0.01296 1.97909 A26 1.98590 0.00037 0.00000 -0.01926 -0.01932 1.96658 A27 1.92976 -0.00074 0.00000 0.01115 0.01099 1.94076 A28 1.93973 -0.00004 0.00000 -0.01023 -0.01095 1.92878 A29 1.86962 0.00004 0.00000 0.00967 0.00949 1.87911 A30 1.72495 -0.00018 0.00000 0.02957 0.03015 1.75510 A31 1.28814 0.00053 0.00000 0.04209 0.04169 1.32983 A32 1.07793 0.00044 0.00000 -0.02572 -0.02445 1.05349 A33 2.53962 -0.00096 0.00000 -0.00135 -0.00334 2.53628 A34 2.22304 0.00032 0.00000 -0.00259 -0.00301 2.22004 A35 1.91372 -0.00004 0.00000 -0.00067 0.00000 1.91372 A36 2.14480 -0.00026 0.00000 0.00515 0.00435 2.14915 A37 2.07121 -0.00064 0.00000 0.00980 0.00915 2.08036 A38 1.83153 -0.00011 0.00000 0.01736 0.01892 1.85046 A39 1.69772 -0.00010 0.00000 0.03328 0.03290 1.73062 A40 1.81247 0.00059 0.00000 -0.00423 -0.00512 1.80735 A41 2.04857 0.00023 0.00000 -0.03050 -0.03046 2.01811 A42 1.99986 -0.00009 0.00000 -0.02108 -0.02204 1.97783 A43 1.91894 -0.00039 0.00000 0.00289 0.00321 1.92215 A44 2.30544 0.00017 0.00000 -0.00580 -0.00596 2.29948 A45 2.05875 0.00022 0.00000 0.00291 0.00275 2.06150 A46 1.87753 0.00048 0.00000 0.00121 0.00122 1.87875 A47 1.89807 -0.00062 0.00000 0.00275 0.00239 1.90046 A48 2.39458 -0.00017 0.00000 0.00137 0.00155 2.39613 A49 1.99029 0.00079 0.00000 -0.00406 -0.00388 1.98641 D1 0.03888 0.00004 0.00000 -0.01965 -0.01991 0.01898 D2 -3.11476 0.00028 0.00000 -0.03376 -0.03432 3.13410 D3 -3.01259 -0.00022 0.00000 -0.01640 -0.01626 -3.02884 D4 0.11695 0.00003 0.00000 -0.03051 -0.03067 0.08628 D5 0.36674 -0.00019 0.00000 0.05531 0.05532 0.42206 D6 2.61821 0.00048 0.00000 0.01095 0.01130 2.62951 D7 -1.74238 0.00002 0.00000 0.04324 0.04398 -1.69840 D8 -2.86613 0.00006 0.00000 0.05255 0.05218 -2.81395 D9 -0.61466 0.00073 0.00000 0.00819 0.00816 -0.60650 D10 1.30794 0.00027 0.00000 0.04048 0.04084 1.34877 D11 0.01089 0.00006 0.00000 -0.04179 -0.04193 -0.03104 D12 3.12179 0.00028 0.00000 -0.03423 -0.03426 3.08753 D13 0.84604 0.00084 0.00000 0.02123 0.01997 0.86600 D14 -3.11827 -0.00019 0.00000 -0.02729 -0.02719 3.13772 D15 -0.00738 0.00003 0.00000 -0.01973 -0.01952 -0.02690 D16 -2.28313 0.00058 0.00000 0.03573 0.03471 -2.24842 D17 -0.45127 0.00008 0.00000 0.05646 0.05690 -0.39438 D18 1.64723 0.00037 0.00000 0.06053 0.06068 1.70791 D19 -2.59450 0.00040 0.00000 0.05682 0.05699 -2.53751 D20 2.71963 -0.00013 0.00000 0.04930 0.04961 2.76924 D21 -1.46505 0.00017 0.00000 0.05337 0.05339 -1.41166 D22 0.57641 0.00020 0.00000 0.04966 0.04970 0.62610 D23 -1.23555 -0.00080 0.00000 -0.01361 -0.01325 -1.24880 D24 0.86295 -0.00051 0.00000 -0.00954 -0.00946 0.85349 D25 2.90441 -0.00048 0.00000 -0.01325 -0.01316 2.89125 D26 -1.67574 -0.00042 0.00000 0.08527 0.08392 -1.59182 D27 1.97446 0.00050 0.00000 0.11849 0.11840 2.09286 D28 0.09191 0.00026 0.00000 0.14413 0.14322 0.23513 D29 0.73944 -0.00075 0.00000 0.04295 0.04281 0.78225 D30 -1.89355 0.00017 0.00000 0.07617 0.07729 -1.81625 D31 2.50709 -0.00006 0.00000 0.10181 0.10211 2.60920 D32 2.67443 -0.00046 0.00000 0.05046 0.05007 2.72450 D33 0.04144 0.00046 0.00000 0.08368 0.08455 0.12599 D34 -1.84111 0.00023 0.00000 0.10932 0.10937 -1.73173 D35 0.82140 -0.00053 0.00000 -0.01677 -0.01678 0.80462 D36 2.98469 -0.00040 0.00000 -0.02317 -0.02330 2.96139 D37 -1.25773 -0.00034 0.00000 -0.02064 -0.02076 -1.27849 D38 -1.25666 -0.00061 0.00000 -0.02045 -0.02032 -1.27699 D39 0.90662 -0.00048 0.00000 -0.02685 -0.02684 0.87978 D40 2.94739 -0.00042 0.00000 -0.02432 -0.02430 2.92308 D41 2.97249 -0.00044 0.00000 -0.01822 -0.01809 2.95440 D42 -1.14740 -0.00030 0.00000 -0.02462 -0.02461 -1.17201 D43 0.89336 -0.00024 0.00000 -0.02209 -0.02207 0.87129 D44 -0.79384 0.00043 0.00000 -0.03476 -0.03465 -0.82849 D45 -3.06834 -0.00042 0.00000 0.01291 0.01258 -3.05577 D46 1.34839 -0.00022 0.00000 -0.02167 -0.02225 1.32615 D47 -2.94537 0.00042 0.00000 -0.02999 -0.02967 -2.97504 D48 1.06332 -0.00042 0.00000 0.01768 0.01755 1.08087 D49 -0.80313 -0.00022 0.00000 -0.01690 -0.01727 -0.82040 D50 1.30149 0.00046 0.00000 -0.03195 -0.03164 1.26986 D51 -0.97301 -0.00039 0.00000 0.01572 0.01559 -0.95742 D52 -2.83946 -0.00019 0.00000 -0.01886 -0.01924 -2.85869 D53 0.22625 0.00045 0.00000 0.09360 0.09277 0.31902 D54 -1.78706 0.00013 0.00000 0.08083 0.07993 -1.70713 D55 2.43817 0.00030 0.00000 0.08620 0.08515 2.52332 D56 -1.95420 0.00038 0.00000 0.09559 0.09539 -1.85882 D57 2.31567 0.00007 0.00000 0.08282 0.08254 2.39821 D58 0.25771 0.00023 0.00000 0.08820 0.08776 0.34548 D59 2.31398 0.00048 0.00000 0.09143 0.09130 2.40527 D60 0.30066 0.00017 0.00000 0.07866 0.07845 0.37912 D61 -1.75729 0.00033 0.00000 0.08403 0.08367 -1.67362 D62 0.57165 -0.00099 0.00000 -0.03782 -0.04011 0.53154 D63 2.59516 -0.00104 0.00000 -0.01371 -0.01487 2.58029 D64 -1.46100 -0.00050 0.00000 -0.06699 -0.06786 -1.52886 D65 1.14187 0.00038 0.00000 -0.00973 -0.01125 1.13062 D66 -3.11781 0.00033 0.00000 0.01438 0.01400 -3.10381 D67 -0.89078 0.00087 0.00000 -0.03890 -0.03899 -0.92977 D68 -1.93929 -0.00008 0.00000 -0.04512 -0.04651 -1.98581 D69 0.08421 -0.00013 0.00000 -0.02102 -0.02127 0.06294 D70 2.31124 0.00040 0.00000 -0.07430 -0.07426 2.23698 D71 -1.64642 -0.00032 0.00000 -0.05865 -0.05817 -1.70459 D72 1.52138 -0.00022 0.00000 -0.06160 -0.06132 1.46006 D73 -0.07894 0.00023 0.00000 0.01570 0.01586 -0.06308 D74 3.08886 0.00034 0.00000 0.01275 0.01270 3.10156 D75 3.11984 -0.00023 0.00000 -0.01749 -0.01739 3.10244 D76 0.00446 -0.00012 0.00000 -0.02044 -0.02055 -0.01609 D77 2.12230 -0.00043 0.00000 0.03769 0.03772 2.16002 D78 -1.00857 -0.00024 0.00000 0.03776 0.03774 -0.97084 D79 -0.06379 0.00006 0.00000 0.02007 0.02036 -0.04343 D80 3.08852 0.00025 0.00000 0.02015 0.02039 3.10891 D81 -2.32071 -0.00064 0.00000 0.07769 0.07734 -2.24336 D82 0.83160 -0.00045 0.00000 0.07777 0.07737 0.90897 D83 0.01743 0.00005 0.00000 -0.01063 -0.01090 0.00653 D84 -3.13317 -0.00011 0.00000 -0.01076 -0.01098 3.13903 D85 0.03550 -0.00016 0.00000 -0.00215 -0.00215 0.03335 D86 -3.12559 -0.00026 0.00000 0.00011 0.00025 -3.12534 Item Value Threshold Converged? Maximum Force 0.007810 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.261922 0.001800 NO RMS Displacement 0.063823 0.001200 NO Predicted change in Energy= 4.877674D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527701 0.125784 -1.111538 2 6 0 2.393497 -0.975504 -0.883805 3 6 0 2.782202 -1.308714 0.376671 4 6 0 2.356343 -0.522832 1.555351 5 6 0 1.961954 0.895207 1.179793 6 6 0 1.057615 0.928035 -0.040426 7 1 0 3.413007 -2.191411 0.568879 8 1 0 2.722112 -1.568979 -1.752850 9 1 0 1.147164 0.302145 -2.131706 10 1 0 1.472508 -1.051973 2.016423 11 1 0 3.170131 -0.500062 2.327915 12 1 0 1.471519 1.397341 2.053610 13 1 0 2.887040 1.486450 0.938140 14 1 0 0.852977 1.990513 -0.351272 15 6 0 -0.968090 -0.848686 0.089630 16 6 0 -0.493958 0.444109 0.454588 17 6 0 -1.474173 1.394531 -0.238172 18 8 0 -2.389969 0.674117 -0.982372 19 1 0 -0.567988 -1.805790 0.402939 20 1 0 -0.396974 0.631387 1.552094 21 6 0 -2.083065 -0.718293 -0.820229 22 8 0 -2.820220 -1.463220 -1.451063 23 8 0 -1.560068 2.614319 -0.242709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419261 0.000000 3 C 2.417918 1.360485 0.000000 4 C 2.866993 2.481083 1.479275 0.000000 5 C 2.455766 2.818550 2.484971 1.519020 0.000000 6 C 1.418403 2.473728 2.855034 2.517581 1.519158 7 H 3.427474 2.151307 1.101822 2.207673 3.464965 8 H 2.170282 1.102471 2.146208 3.488897 3.905182 9 H 1.103020 2.177841 3.400026 3.967001 3.461449 10 H 3.342798 3.043910 2.114238 1.128602 2.175090 11 H 3.862525 3.338315 2.147501 1.122330 2.173626 12 H 3.411477 3.887009 3.442783 2.172151 1.120813 13 H 2.810764 3.102302 2.852925 2.167903 1.124166 14 H 2.123786 3.384383 3.890593 3.494599 2.184876 15 C 2.936217 3.501988 3.789289 3.647790 3.579773 16 C 2.577050 3.484823 3.716408 3.204820 2.600176 17 C 3.373979 4.581788 5.079596 4.643906 3.750589 18 O 3.957965 5.060880 5.703505 5.513638 4.864470 19 H 3.227465 3.333988 3.386967 3.394959 3.781466 20 H 3.324897 4.037626 3.905480 2.985462 2.402655 21 C 3.719538 4.484396 5.044997 5.038843 4.792249 22 O 4.641619 5.267114 5.895050 6.059675 5.945819 23 O 4.059801 5.378523 5.884653 5.330386 4.169352 6 7 8 9 10 6 C 0.000000 7 H 3.956017 0.000000 8 H 3.455145 2.501037 0.000000 9 H 2.184768 4.317989 2.474894 0.000000 10 H 2.884995 2.675676 4.004526 4.375667 0.000000 11 H 3.480118 2.452317 4.242164 4.962273 1.812059 12 H 2.185532 4.341997 4.985196 4.338379 2.449596 13 H 2.148538 3.733584 4.074834 3.722056 3.099545 14 H 1.125771 4.988879 4.257707 2.471250 3.904679 15 C 2.697615 4.607234 4.187021 3.276132 3.116148 16 C 1.699000 4.714171 4.389581 3.066325 2.923112 17 C 2.581989 6.115132 5.355880 3.413237 4.444267 18 O 3.582955 6.655235 5.635467 3.737731 5.185642 19 H 3.211379 4.003069 3.940592 3.716122 2.708356 20 H 2.177142 4.842608 5.049056 4.007885 2.558176 21 C 3.630752 5.857176 4.968217 3.632581 4.560706 22 O 4.769235 6.592689 5.551550 4.395444 5.533543 23 O 3.120374 6.963131 6.173944 4.030331 5.267057 11 12 13 14 15 11 H 0.000000 12 H 2.561379 0.000000 13 H 2.440869 1.804415 0.000000 14 H 4.330151 2.553019 2.460502 0.000000 15 C 4.717662 3.854030 4.586377 3.401724 0.000000 16 C 4.222128 2.707143 3.570916 2.203409 1.424540 17 C 5.634167 3.732207 4.518001 2.404914 2.322843 18 O 6.576580 4.965010 5.674070 3.556386 2.343044 19 H 4.402725 4.140574 4.802343 4.123092 1.083648 20 H 3.821820 2.080738 3.448596 2.651868 2.157681 21 C 6.128174 5.036857 5.714429 4.022176 1.444997 22 O 7.147913 6.235749 6.854317 5.160445 2.486317 23 O 6.219506 3.993074 4.737432 2.494736 3.528922 16 17 18 19 20 16 C 0.000000 17 C 1.531025 0.000000 18 O 2.390107 1.382575 0.000000 19 H 2.251709 3.387366 3.374706 0.000000 20 H 1.117586 2.224365 3.224496 2.699932 0.000000 21 C 2.345549 2.274548 1.435021 2.230302 3.208186 22 O 3.561026 3.383740 2.230022 2.937214 4.390723 23 O 2.516470 1.222817 2.236118 4.575855 2.916526 21 22 23 21 C 0.000000 22 O 1.223219 0.000000 23 O 3.422479 4.435587 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138059 0.225502 -1.344552 2 6 0 -2.180485 1.150761 -1.077071 3 6 0 -2.942406 1.038704 0.044463 4 6 0 -2.748029 -0.065162 1.009840 5 6 0 -2.068609 -1.264469 0.371505 6 6 0 -0.869859 -0.856868 -0.467960 7 1 0 -3.720503 1.780208 0.286843 8 1 0 -2.339710 1.977210 -1.789159 9 1 0 -0.471931 0.407541 -2.204662 10 1 0 -2.108547 0.327917 1.852629 11 1 0 -3.730284 -0.375964 1.455039 12 1 0 -1.769729 -1.998388 1.164130 13 1 0 -2.798529 -1.789271 -0.303437 14 1 0 -0.439178 -1.750281 -1.000583 15 6 0 0.769155 0.877057 0.790718 16 6 0 0.401987 -0.485445 0.595551 17 6 0 1.659025 -1.112050 -0.013760 18 8 0 2.631426 -0.146346 -0.196425 19 1 0 0.166827 1.660722 1.234972 20 1 0 0.036122 -1.022513 1.504781 21 6 0 2.097252 1.102065 0.267701 22 8 0 2.865216 2.045637 0.140548 23 8 0 1.915312 -2.259010 -0.351519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4144863 0.5885629 0.4856258 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.2616937376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 0.019521 0.001642 -0.000991 Ang= 2.25 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) = -0.271622862784E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175214 -0.001599445 -0.000501748 2 6 -0.000657456 0.000480782 0.000278060 3 6 0.000094962 0.000076474 -0.001117263 4 6 -0.000843893 0.000804244 -0.000474778 5 6 0.000002173 -0.001630567 0.000449480 6 6 0.003038416 0.001335869 -0.000170180 7 1 -0.000044386 -0.000043929 -0.000406636 8 1 -0.000188348 -0.000080045 0.000062182 9 1 0.000398650 0.000226889 -0.000037981 10 1 0.000192050 0.000127621 0.000425784 11 1 0.000155168 0.000162260 -0.000259568 12 1 -0.000195009 -0.000163059 -0.000253044 13 1 -0.000037799 0.000103064 0.000420380 14 1 -0.000918146 0.000074065 0.000912124 15 6 0.001196334 0.001164760 -0.000057405 16 6 -0.003571669 -0.000872443 0.000495488 17 6 0.000360591 -0.000862443 0.000339828 18 8 0.000979189 0.000138118 0.000031182 19 1 -0.000795911 0.000244311 0.001074235 20 1 0.000543251 0.001024052 -0.000442571 21 6 0.000434270 -0.000955980 -0.000874657 22 8 -0.000107401 -0.000368461 0.000081267 23 8 -0.000210250 0.000613862 0.000025819 ------------------------------------------------------------------- Cartesian Forces: Max 0.003571669 RMS 0.000829396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001261444 RMS 0.000338378 Search for a saddle point. Step number 89 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 55 76 86 87 88 89 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00764 -0.00020 0.00248 0.00328 0.00864 Eigenvalues --- 0.01062 0.01506 0.01633 0.01766 0.01973 Eigenvalues --- 0.02403 0.02564 0.03088 0.03158 0.03282 Eigenvalues --- 0.03611 0.03792 0.03960 0.04139 0.04218 Eigenvalues --- 0.04547 0.04935 0.05533 0.05679 0.05994 Eigenvalues --- 0.06461 0.06692 0.06790 0.07190 0.08323 Eigenvalues --- 0.09604 0.09830 0.10070 0.11043 0.12247 Eigenvalues --- 0.12910 0.14241 0.14871 0.20520 0.22748 Eigenvalues --- 0.25694 0.27764 0.29664 0.31060 0.34104 Eigenvalues --- 0.35215 0.37769 0.38493 0.39586 0.39614 Eigenvalues --- 0.39673 0.40098 0.40251 0.40656 0.41277 Eigenvalues --- 0.43275 0.44119 0.45834 0.51658 0.57784 Eigenvalues --- 0.62047 0.93228 0.94511 Eigenvectors required to have negative eigenvalues: R16 R8 D70 D81 D82 1 -0.39941 -0.28946 -0.27040 0.27015 0.26786 D67 D68 D64 D28 A39 1 -0.23045 -0.15786 -0.14341 0.13472 0.12991 RFO step: Lambda0=2.754666986D-04 Lambda=-2.56772308D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.11201778 RMS(Int)= 0.00952970 Iteration 2 RMS(Cart)= 0.01303753 RMS(Int)= 0.00224185 Iteration 3 RMS(Cart)= 0.00016003 RMS(Int)= 0.00223912 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00223912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68201 -0.00100 0.00000 0.00001 0.00066 2.68267 R2 2.68039 0.00099 0.00000 -0.00183 -0.00269 2.67770 R3 2.08441 -0.00007 0.00000 -0.00012 -0.00012 2.08429 R4 2.57094 -0.00062 0.00000 -0.00231 -0.00077 2.57017 R5 2.08337 -0.00006 0.00000 -0.00031 -0.00031 2.08306 R6 2.79542 0.00039 0.00000 0.00187 0.00237 2.79780 R7 2.08214 -0.00006 0.00000 -0.00027 -0.00027 2.08187 R8 7.16072 -0.00017 0.00000 -0.21153 -0.21405 6.94667 R9 2.87053 -0.00126 0.00000 -0.00845 -0.00544 2.86509 R10 2.13275 -0.00004 0.00000 0.00114 0.00114 2.13388 R11 2.12090 -0.00006 0.00000 0.00014 0.00014 2.12103 R12 2.87079 -0.00039 0.00000 -0.00255 -0.00035 2.87045 R13 2.11803 -0.00019 0.00000 0.00011 0.00011 2.11814 R14 2.12436 -0.00007 0.00000 0.00057 0.00057 2.12493 R15 2.12740 -0.00002 0.00000 -0.00114 -0.00114 2.12626 R16 3.21064 0.00126 0.00000 0.01681 0.01726 3.22790 R17 2.69199 -0.00046 0.00000 -0.01006 -0.01566 2.67633 R18 2.04780 -0.00020 0.00000 -0.00044 -0.00044 2.04736 R19 2.73065 -0.00030 0.00000 0.00355 0.00060 2.73125 R20 2.89322 -0.00075 0.00000 -0.00591 -0.00535 2.88787 R21 2.11193 -0.00022 0.00000 -0.00181 -0.00181 2.11013 R22 2.61269 -0.00025 0.00000 0.00103 0.00543 2.61812 R23 2.31079 0.00063 0.00000 0.00054 0.00054 2.31133 R24 2.71180 0.00009 0.00000 -0.00152 0.00077 2.71257 R25 2.31155 0.00025 0.00000 0.00013 0.00013 2.31167 A1 2.11752 0.00011 0.00000 0.00117 0.00085 2.11836 A2 2.07480 -0.00010 0.00000 -0.00096 -0.00089 2.07391 A3 2.08709 0.00001 0.00000 -0.00013 0.00003 2.08712 A4 2.10948 -0.00012 0.00000 -0.00228 -0.00014 2.10934 A5 2.06355 0.00005 0.00000 0.00121 0.00010 2.06366 A6 2.10984 0.00008 0.00000 0.00117 0.00010 2.10995 A7 2.12452 0.00003 0.00000 -0.00063 -0.00264 2.12188 A8 2.11929 -0.00005 0.00000 0.00414 0.00431 2.12361 A9 1.17809 0.00011 0.00000 0.04906 0.04981 1.22790 A10 2.03916 0.00001 0.00000 -0.00351 -0.00169 2.03746 A11 1.27755 -0.00009 0.00000 -0.03102 -0.03511 1.24244 A12 2.31460 -0.00007 0.00000 -0.02539 -0.02379 2.29081 A13 1.95378 0.00033 0.00000 0.00547 0.00609 1.95987 A14 1.87747 -0.00006 0.00000 -0.00108 -0.00134 1.87613 A15 1.92892 -0.00001 0.00000 -0.00140 -0.00153 1.92739 A16 1.91278 -0.00001 0.00000 -0.00217 -0.00305 1.90973 A17 1.91719 -0.00028 0.00000 -0.00151 -0.00101 1.91617 A18 1.87143 0.00002 0.00000 0.00048 0.00057 1.87201 A19 1.95338 -0.00008 0.00000 -0.00059 -0.00070 1.95268 A20 1.91674 0.00012 0.00000 -0.00163 -0.00216 1.91458 A21 1.90760 -0.00007 0.00000 0.00438 0.00499 1.91259 A22 1.93483 0.00002 0.00000 0.00255 0.00270 1.93754 A23 1.88162 0.00006 0.00000 -0.00057 -0.00065 1.88097 A24 1.86716 -0.00005 0.00000 -0.00423 -0.00424 1.86292 A25 1.97909 -0.00001 0.00000 0.00465 0.00441 1.98349 A26 1.96658 0.00038 0.00000 0.00589 0.00595 1.97253 A27 1.94076 -0.00026 0.00000 -0.00511 -0.00612 1.93464 A28 1.92878 0.00015 0.00000 0.01016 0.01060 1.93938 A29 1.87911 0.00017 0.00000 -0.00239 -0.00351 1.87561 A30 1.75510 -0.00049 0.00000 -0.01593 -0.01416 1.74094 A31 1.32983 0.00028 0.00000 0.07626 0.07770 1.40753 A32 1.05349 0.00038 0.00000 0.02430 0.03039 1.08388 A33 2.53628 -0.00098 0.00000 -0.16083 -0.16424 2.37203 A34 2.22004 0.00019 0.00000 0.00665 -0.00110 2.21894 A35 1.91372 0.00010 0.00000 -0.00092 0.00765 1.92137 A36 2.14915 -0.00029 0.00000 -0.00533 -0.00629 2.14285 A37 2.08036 -0.00015 0.00000 -0.00210 -0.00833 2.07202 A38 1.85046 -0.00028 0.00000 -0.01145 -0.00325 1.84721 A39 1.73062 -0.00016 0.00000 -0.01336 -0.01398 1.71664 A40 1.80735 0.00032 0.00000 0.00406 0.00072 1.80806 A41 2.01811 0.00022 0.00000 0.01262 0.01510 2.03322 A42 1.97783 -0.00001 0.00000 0.00894 0.00900 1.98683 A43 1.92215 -0.00032 0.00000 -0.00287 -0.00380 1.91836 A44 2.29948 0.00029 0.00000 0.00626 0.00670 2.30618 A45 2.06150 0.00002 0.00000 -0.00353 -0.00313 2.05837 A46 1.87875 0.00034 0.00000 0.00092 0.00225 1.88100 A47 1.90046 -0.00045 0.00000 -0.00307 -0.00909 1.89137 A48 2.39613 -0.00008 0.00000 -0.00107 0.00193 2.39806 A49 1.98641 0.00054 0.00000 0.00409 0.00713 1.99354 D1 0.01898 -0.00018 0.00000 -0.00273 -0.00295 0.01602 D2 3.13410 -0.00006 0.00000 0.00144 -0.00006 3.13405 D3 -3.02884 -0.00030 0.00000 -0.00377 -0.00273 -3.03157 D4 0.08628 -0.00017 0.00000 0.00039 0.00017 0.08645 D5 0.42206 -0.00015 0.00000 -0.00429 -0.00379 0.41827 D6 2.62951 0.00037 0.00000 0.01857 0.01985 2.64936 D7 -1.69840 -0.00018 0.00000 -0.00071 0.00218 -1.69622 D8 -2.81395 -0.00004 0.00000 -0.00328 -0.00407 -2.81802 D9 -0.60650 0.00047 0.00000 0.01958 0.01957 -0.58693 D10 1.34877 -0.00007 0.00000 0.00030 0.00190 1.35068 D11 -0.03104 0.00023 0.00000 0.00478 0.00438 -0.02665 D12 3.08753 0.00014 0.00000 0.00430 0.00352 3.09105 D13 0.86600 0.00017 0.00000 0.01211 0.00770 0.87370 D14 3.13772 0.00010 0.00000 0.00050 0.00141 3.13913 D15 -0.02690 0.00001 0.00000 0.00003 0.00055 -0.02635 D16 -2.24842 0.00004 0.00000 0.00784 0.00472 -2.24370 D17 -0.39438 -0.00013 0.00000 -0.00053 0.00011 -0.39427 D18 1.70791 0.00002 0.00000 -0.00062 -0.00086 1.70705 D19 -2.53751 0.00000 0.00000 -0.00143 -0.00177 -2.53929 D20 2.76924 -0.00004 0.00000 -0.00017 0.00085 2.77009 D21 -1.41166 0.00011 0.00000 -0.00026 -0.00012 -1.41177 D22 0.62610 0.00009 0.00000 -0.00107 -0.00103 0.62507 D23 -1.24880 -0.00016 0.00000 -0.04135 -0.03947 -1.28827 D24 0.85349 -0.00001 0.00000 -0.04144 -0.04044 0.81305 D25 2.89125 -0.00003 0.00000 -0.04225 -0.04136 2.84989 D26 -1.59182 -0.00014 0.00000 0.12643 0.12859 -1.46323 D27 2.09286 0.00048 0.00000 0.26377 0.26241 2.35526 D28 0.23513 0.00031 0.00000 0.21381 0.20895 0.44408 D29 0.78225 -0.00010 0.00000 0.11137 0.11337 0.89562 D30 -1.81625 0.00052 0.00000 0.24871 0.24718 -1.56908 D31 2.60920 0.00035 0.00000 0.19875 0.19372 2.80292 D32 2.72450 -0.00017 0.00000 0.07874 0.08184 2.80634 D33 0.12599 0.00046 0.00000 0.21608 0.21565 0.34164 D34 -1.73173 0.00029 0.00000 0.16613 0.16219 -1.56955 D35 0.80462 -0.00022 0.00000 -0.00803 -0.00832 0.79630 D36 2.96139 -0.00017 0.00000 -0.00633 -0.00689 2.95450 D37 -1.27849 -0.00019 0.00000 -0.00983 -0.01036 -1.28886 D38 -1.27699 -0.00035 0.00000 -0.00871 -0.00848 -1.28546 D39 0.87978 -0.00030 0.00000 -0.00702 -0.00705 0.87273 D40 2.92308 -0.00032 0.00000 -0.01051 -0.01052 2.91256 D41 2.95440 -0.00020 0.00000 -0.00712 -0.00677 2.94763 D42 -1.17201 -0.00015 0.00000 -0.00542 -0.00535 -1.17736 D43 0.87129 -0.00018 0.00000 -0.00892 -0.00882 0.86247 D44 -0.82849 0.00042 0.00000 0.01042 0.01049 -0.81800 D45 -3.05577 -0.00020 0.00000 -0.00978 -0.01033 -3.06609 D46 1.32615 0.00021 0.00000 0.00525 0.00306 1.32920 D47 -2.97504 0.00031 0.00000 0.01109 0.01182 -2.96322 D48 1.08087 -0.00032 0.00000 -0.00911 -0.00900 1.07187 D49 -0.82040 0.00010 0.00000 0.00592 0.00439 -0.81602 D50 1.26986 0.00033 0.00000 0.01511 0.01582 1.28568 D51 -0.95742 -0.00030 0.00000 -0.00509 -0.00500 -0.96242 D52 -2.85869 0.00012 0.00000 0.00994 0.00839 -2.85031 D53 0.31902 0.00041 0.00000 0.18270 0.18197 0.50099 D54 -1.70713 0.00030 0.00000 0.18745 0.18838 -1.51876 D55 2.52332 0.00047 0.00000 0.18695 0.18527 2.70858 D56 -1.85882 0.00047 0.00000 0.18186 0.18284 -1.67598 D57 2.39821 0.00036 0.00000 0.18661 0.18925 2.58746 D58 0.34548 0.00053 0.00000 0.18611 0.18614 0.53162 D59 2.40527 0.00046 0.00000 0.17851 0.17855 2.58382 D60 0.37912 0.00035 0.00000 0.18326 0.18496 0.56408 D61 -1.67362 0.00052 0.00000 0.18276 0.18185 -1.49177 D62 0.53154 -0.00060 0.00000 -0.11010 -0.11453 0.41701 D63 2.58029 -0.00080 0.00000 -0.12283 -0.12275 2.45754 D64 -1.52886 -0.00044 0.00000 -0.10056 -0.10097 -1.62983 D65 1.13062 0.00035 0.00000 0.05814 0.05397 1.18459 D66 -3.10381 0.00015 0.00000 0.04541 0.04575 -3.05806 D67 -0.92977 0.00051 0.00000 0.06768 0.06753 -0.86225 D68 -1.98581 0.00036 0.00000 0.04060 0.03568 -1.95012 D69 0.06294 0.00015 0.00000 0.02787 0.02746 0.09041 D70 2.23698 0.00052 0.00000 0.05015 0.04924 2.28622 D71 -1.70459 -0.00024 0.00000 -0.08310 -0.07841 -1.78300 D72 1.46006 -0.00011 0.00000 -0.08031 -0.07660 1.38346 D73 -0.06308 -0.00003 0.00000 -0.01993 -0.02003 -0.08311 D74 3.10156 0.00010 0.00000 -0.01715 -0.01822 3.08334 D75 3.10244 -0.00003 0.00000 -0.03682 -0.03745 3.06500 D76 -0.01609 0.00010 0.00000 -0.03403 -0.03564 -0.05173 D77 2.16002 -0.00034 0.00000 -0.03353 -0.03690 2.12312 D78 -0.97084 -0.00003 0.00000 -0.01809 -0.02130 -0.99214 D79 -0.04343 -0.00019 0.00000 -0.02742 -0.02600 -0.06943 D80 3.10891 0.00012 0.00000 -0.01198 -0.01041 3.09850 D81 -2.24336 -0.00069 0.00000 -0.05153 -0.05118 -2.29454 D82 0.90897 -0.00038 0.00000 -0.03609 -0.03558 0.87338 D83 0.00653 0.00017 0.00000 0.01583 0.01451 0.02104 D84 3.13903 -0.00009 0.00000 0.00284 0.00149 3.14052 D85 0.03335 -0.00009 0.00000 0.00169 0.00226 0.03561 D86 -3.12534 -0.00019 0.00000 -0.00043 0.00090 -3.12444 Item Value Threshold Converged? Maximum Force 0.001261 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.586860 0.001800 NO RMS Displacement 0.119676 0.001200 NO Predicted change in Energy=-2.059442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504616 0.223884 -1.105151 2 6 0 2.325635 -0.922500 -0.940760 3 6 0 2.708197 -1.334759 0.297585 4 6 0 2.316096 -0.592633 1.517206 5 6 0 1.971952 0.854555 1.224120 6 6 0 1.072163 0.987245 0.007544 7 1 0 3.305758 -2.248627 0.444081 8 1 0 2.625960 -1.482438 -1.841512 9 1 0 1.127692 0.468017 -2.112546 10 1 0 1.414000 -1.111785 1.955158 11 1 0 3.133417 -0.640883 2.284960 12 1 0 1.498537 1.320604 2.126912 13 1 0 2.914681 1.431920 1.018367 14 1 0 0.888775 2.068244 -0.245078 15 6 0 -0.928199 -0.799368 0.241798 16 6 0 -0.503469 0.530001 0.482963 17 6 0 -1.455867 1.371010 -0.366170 18 8 0 -2.289535 0.543109 -1.100367 19 1 0 -0.555689 -1.700773 0.713492 20 1 0 -0.449753 0.849698 1.551500 21 6 0 -1.964310 -0.814363 -0.765767 22 8 0 -2.623574 -1.651203 -1.367012 23 8 0 -1.575819 2.579517 -0.511433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419610 0.000000 3 C 2.417776 1.360076 0.000000 4 C 2.863906 2.480020 1.480530 0.000000 5 C 2.457977 2.823069 2.488698 1.516142 0.000000 6 C 1.416978 2.473378 2.855247 2.514451 1.518975 7 H 3.428928 2.153378 1.101678 2.207565 3.466588 8 H 2.170524 1.102307 2.145765 3.488374 3.909905 9 H 1.102959 2.177542 3.399519 3.963885 3.463456 10 H 3.340317 3.041915 2.114760 1.129202 2.170765 11 H 3.859231 3.337227 2.147542 1.122403 2.170418 12 H 3.413072 3.889244 3.443932 2.168091 1.120873 13 H 2.820809 3.119046 2.866474 2.169322 1.124465 14 H 2.126182 3.390146 3.896820 3.496163 2.191999 15 C 2.963090 3.464251 3.676021 3.492113 3.480129 16 C 2.578414 3.484333 3.718399 3.206230 2.604296 17 C 3.259824 4.459832 5.010108 4.650882 3.813882 18 O 3.807559 4.844923 5.518874 5.417881 4.864207 19 H 3.355089 3.412372 3.310573 3.181364 3.630346 20 H 3.356932 4.129748 4.039406 3.119521 2.443738 21 C 3.636837 4.294874 4.820151 4.856234 4.715835 22 O 4.541638 5.020694 5.594533 5.817184 5.840518 23 O 3.923083 5.260208 5.859083 5.415248 4.309793 6 7 8 9 10 6 C 0.000000 7 H 3.956056 0.000000 8 H 3.454364 2.504617 0.000000 9 H 2.183452 4.319777 2.474378 0.000000 10 H 2.883745 2.674792 4.002615 4.373096 0.000000 11 H 3.476520 2.450179 4.241874 4.958896 1.812984 12 H 2.187383 4.340204 4.987636 4.340212 2.439910 13 H 2.148108 3.745553 4.093379 3.731630 3.098395 14 H 1.125170 4.995210 4.263069 2.470879 3.902498 15 C 2.692269 4.479694 4.175980 3.372816 2.918751 16 C 1.708132 4.715135 4.387074 3.066137 2.922244 17 C 2.584159 6.035839 5.194238 3.246537 4.448480 18 O 3.567315 6.440994 5.367888 3.564770 5.078492 19 H 3.220824 3.909411 4.086392 3.940040 2.401732 20 H 2.172314 4.992981 5.139202 4.007399 2.735678 21 C 3.614412 5.594146 4.761736 3.608156 4.347974 22 O 4.744396 6.228479 5.273636 4.372518 5.256405 23 O 3.133125 6.932083 5.993624 3.785626 5.352458 11 12 13 14 15 11 H 0.000000 12 H 2.558367 0.000000 13 H 2.438978 1.801867 0.000000 14 H 4.333460 2.560686 2.470930 0.000000 15 C 4.549324 3.733227 4.511034 3.429525 0.000000 16 C 4.224346 2.708440 3.575453 2.198768 1.416255 17 C 5.669015 3.866071 4.585013 2.449111 2.314865 18 O 6.501590 5.036796 5.688838 3.627562 2.335998 19 H 4.147575 3.917438 4.685102 4.148593 1.083416 20 H 3.949544 2.085350 3.455810 2.550334 2.159549 21 C 5.943387 4.991692 5.659812 4.089087 1.445316 22 O 6.892067 6.166924 6.772588 5.237330 2.487607 23 O 6.353557 4.242333 4.880764 2.531120 3.521879 16 17 18 19 20 16 C 0.000000 17 C 1.528197 0.000000 18 O 2.386867 1.385448 0.000000 19 H 2.243262 3.378142 3.366202 0.000000 20 H 1.116630 2.227440 3.242097 2.686705 0.000000 21 C 2.345357 2.279045 1.435429 2.226689 3.229971 22 O 3.560184 3.391017 2.235551 2.933787 4.415623 23 O 2.517791 1.223102 2.236781 4.567493 2.918217 21 22 23 21 C 0.000000 22 O 1.223285 0.000000 23 O 3.425497 4.441712 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065018 0.014468 -1.363743 2 6 0 -2.049450 1.026592 -1.216130 3 6 0 -2.828655 1.084757 -0.102907 4 6 0 -2.708514 0.083037 0.980649 5 6 0 -2.096346 -1.216907 0.496830 6 6 0 -0.872663 -0.977950 -0.370802 7 1 0 -3.564006 1.891284 0.046989 8 1 0 -2.149993 1.777156 -2.017145 9 1 0 -0.381611 0.059372 -2.228298 10 1 0 -2.053872 0.529851 1.784949 11 1 0 -3.712012 -0.117874 1.441533 12 1 0 -1.845581 -1.866383 1.375269 13 1 0 -2.848809 -1.781601 -0.119078 14 1 0 -0.475357 -1.945069 -0.786538 15 6 0 0.704671 0.813612 0.874443 16 6 0 0.417360 -0.557578 0.666907 17 6 0 1.682608 -1.092324 -0.002854 18 8 0 2.570009 -0.053478 -0.232606 19 1 0 0.089656 1.539623 1.392569 20 1 0 0.100581 -1.141560 1.564392 21 6 0 1.976168 1.150528 0.275509 22 8 0 2.658595 2.153055 0.115321 23 8 0 2.006401 -2.213852 -0.367972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3726893 0.6131342 0.5054109 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.8651460884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999640 0.025278 0.005808 -0.006874 Ang= 3.08 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) = -0.292749511982E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129991 -0.000788872 -0.000638269 2 6 -0.000623731 0.000688465 0.000038195 3 6 -0.000954508 0.001074909 -0.000032638 4 6 0.000151266 -0.001254772 0.000129601 5 6 -0.001102850 0.000145823 -0.000820998 6 6 0.004694788 0.000976287 -0.000403572 7 1 -0.000151255 -0.000016607 -0.000642570 8 1 -0.000268222 -0.000138955 -0.000042086 9 1 0.000565560 0.000386471 -0.000128006 10 1 0.000392180 0.000078357 0.000493554 11 1 0.000180826 0.000057249 -0.000190903 12 1 -0.000545859 -0.000168357 -0.000348776 13 1 0.000022204 -0.000257943 0.000206677 14 1 -0.000713096 -0.000082098 0.001035000 15 6 0.001925798 -0.006745295 0.001346999 16 6 -0.003716821 0.003714020 0.002248252 17 6 0.000214652 0.000043214 -0.003090511 18 8 0.000201121 0.000335052 -0.000218153 19 1 -0.000336873 -0.000458566 0.000971746 20 1 0.000434121 0.001075892 -0.000245856 21 6 -0.000547547 0.000945257 -0.000904376 22 8 0.000511368 0.001163536 0.000559459 23 8 -0.000203132 -0.000773066 0.000677233 ------------------------------------------------------------------- Cartesian Forces: Max 0.006745295 RMS 0.001401308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003123141 RMS 0.000541764 Search for a saddle point. Step number 90 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 85 89 90 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00240 -0.00059 0.00181 0.00289 0.00801 Eigenvalues --- 0.01062 0.01492 0.01634 0.01772 0.01966 Eigenvalues --- 0.02472 0.02560 0.03092 0.03153 0.03290 Eigenvalues --- 0.03616 0.03791 0.03958 0.04114 0.04209 Eigenvalues --- 0.04538 0.04913 0.05499 0.05538 0.06001 Eigenvalues --- 0.06460 0.06719 0.06797 0.07219 0.08340 Eigenvalues --- 0.09602 0.09828 0.10067 0.11045 0.12252 Eigenvalues --- 0.12951 0.14217 0.14937 0.20654 0.22752 Eigenvalues --- 0.25663 0.27774 0.29684 0.31080 0.34109 Eigenvalues --- 0.35400 0.37763 0.38459 0.39587 0.39615 Eigenvalues --- 0.39673 0.40133 0.40237 0.40662 0.41343 Eigenvalues --- 0.43273 0.44126 0.45833 0.51738 0.58026 Eigenvalues --- 0.62392 0.93227 0.94533 Eigenvectors required to have negative eigenvalues: R16 R8 D82 D81 D70 1 0.37880 0.28284 -0.28225 -0.28076 0.27631 D67 D68 A33 D48 D64 1 0.22900 0.17050 -0.13539 -0.12882 0.12835 RFO step: Lambda0=6.362986544D-04 Lambda=-3.31504096D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.629 Iteration 1 RMS(Cart)= 0.08877775 RMS(Int)= 0.00544597 Iteration 2 RMS(Cart)= 0.00842466 RMS(Int)= 0.00102895 Iteration 3 RMS(Cart)= 0.00001814 RMS(Int)= 0.00102887 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00102887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68267 -0.00094 0.00000 -0.01096 -0.01027 2.67240 R2 2.67770 0.00042 0.00000 0.01341 0.01271 2.69041 R3 2.08429 0.00001 0.00000 -0.00028 -0.00028 2.08401 R4 2.57017 -0.00001 0.00000 0.00711 0.00852 2.57870 R5 2.08306 0.00003 0.00000 0.00054 0.00054 2.08360 R6 2.79780 0.00001 0.00000 -0.00475 -0.00533 2.79246 R7 2.08187 -0.00015 0.00000 0.00093 0.00093 2.08280 R8 6.94667 -0.00080 0.00000 -0.25486 -0.25583 6.69085 R9 2.86509 0.00109 0.00000 0.00403 0.00445 2.86955 R10 2.13388 -0.00016 0.00000 0.00080 0.00080 2.13468 R11 2.12103 0.00000 0.00000 0.00082 0.00082 2.12186 R12 2.87045 -0.00114 0.00000 0.00063 0.00160 2.87205 R13 2.11814 -0.00012 0.00000 -0.00013 -0.00013 2.11801 R14 2.12493 -0.00015 0.00000 -0.00096 -0.00096 2.12397 R15 2.12626 -0.00020 0.00000 0.00332 0.00332 2.12959 R16 3.22790 0.00212 0.00000 -0.06027 -0.06010 3.16780 R17 2.67633 0.00312 0.00000 0.02042 0.01925 2.69558 R18 2.04736 0.00069 0.00000 -0.00110 -0.00110 2.04626 R19 2.73125 0.00067 0.00000 -0.00204 -0.00292 2.72833 R20 2.88787 0.00064 0.00000 0.00400 0.00424 2.89211 R21 2.11013 0.00009 0.00000 0.00384 0.00384 2.11397 R22 2.61812 -0.00039 0.00000 -0.00408 -0.00284 2.61528 R23 2.31133 -0.00082 0.00000 0.00006 0.00006 2.31139 R24 2.71257 0.00037 0.00000 0.00103 0.00159 2.71416 R25 2.31167 -0.00135 0.00000 0.00074 0.00074 2.31241 A1 2.11836 0.00006 0.00000 -0.00665 -0.00773 2.11063 A2 2.07391 -0.00008 0.00000 0.00735 0.00785 2.08176 A3 2.08712 0.00004 0.00000 -0.00091 -0.00040 2.08671 A4 2.10934 0.00017 0.00000 0.00112 0.00225 2.11159 A5 2.06366 -0.00015 0.00000 0.00330 0.00271 2.06636 A6 2.10995 -0.00002 0.00000 -0.00450 -0.00505 2.10490 A7 2.12188 0.00017 0.00000 0.00833 0.00708 2.12896 A8 2.12361 -0.00029 0.00000 -0.00660 -0.00592 2.11768 A9 1.22790 0.00036 0.00000 0.04958 0.05030 1.27821 A10 2.03746 0.00012 0.00000 -0.00158 -0.00103 2.03643 A11 1.24244 0.00005 0.00000 -0.00579 -0.00801 1.23443 A12 2.29081 -0.00037 0.00000 -0.04544 -0.04439 2.24643 A13 1.95987 -0.00050 0.00000 0.00155 0.00167 1.96154 A14 1.87613 0.00013 0.00000 0.00277 0.00262 1.87876 A15 1.92739 0.00026 0.00000 -0.00120 -0.00113 1.92626 A16 1.90973 0.00026 0.00000 -0.00170 -0.00216 1.90757 A17 1.91617 0.00005 0.00000 0.00074 0.00111 1.91729 A18 1.87201 -0.00017 0.00000 -0.00234 -0.00232 1.86968 A19 1.95268 0.00033 0.00000 0.00240 0.00246 1.95514 A20 1.91458 0.00012 0.00000 -0.00270 -0.00321 1.91137 A21 1.91259 -0.00034 0.00000 -0.00182 -0.00134 1.91125 A22 1.93754 -0.00024 0.00000 -0.00445 -0.00433 1.93321 A23 1.88097 -0.00008 0.00000 0.00216 0.00200 1.88297 A24 1.86292 0.00020 0.00000 0.00462 0.00463 1.86755 A25 1.98349 0.00009 0.00000 -0.00132 -0.00125 1.98224 A26 1.97253 0.00003 0.00000 -0.01217 -0.01184 1.96069 A27 1.93464 0.00016 0.00000 0.00375 0.00297 1.93761 A28 1.93938 0.00037 0.00000 -0.00903 -0.00943 1.92995 A29 1.87561 -0.00044 0.00000 0.00275 0.00219 1.87780 A30 1.74094 -0.00027 0.00000 0.01943 0.02056 1.76150 A31 1.40753 0.00049 0.00000 0.05508 0.05435 1.46188 A32 1.08388 0.00057 0.00000 0.01700 0.02069 1.10456 A33 2.37203 -0.00049 0.00000 -0.08054 -0.08221 2.28982 A34 2.21894 0.00088 0.00000 0.00126 -0.00167 2.21727 A35 1.92137 -0.00119 0.00000 -0.00950 -0.00689 1.91448 A36 2.14285 0.00031 0.00000 0.00840 0.00839 2.15124 A37 2.07202 -0.00091 0.00000 -0.00109 -0.00419 2.06784 A38 1.84721 0.00010 0.00000 0.00567 0.00942 1.85664 A39 1.71664 0.00006 0.00000 0.02111 0.02061 1.73725 A40 1.80806 0.00011 0.00000 0.00122 -0.00004 1.80802 A41 2.03322 0.00033 0.00000 -0.01540 -0.01392 2.01930 A42 1.98683 0.00030 0.00000 -0.01070 -0.01100 1.97582 A43 1.91836 0.00009 0.00000 0.00111 0.00102 1.91938 A44 2.30618 -0.00023 0.00000 -0.00735 -0.00731 2.29887 A45 2.05837 0.00014 0.00000 0.00642 0.00644 2.06482 A46 1.88100 0.00041 0.00000 -0.00005 0.00035 1.88135 A47 1.89137 0.00062 0.00000 0.00851 0.00678 1.89815 A48 2.39806 0.00007 0.00000 -0.00178 -0.00093 2.39713 A49 1.99354 -0.00068 0.00000 -0.00660 -0.00573 1.98781 D1 0.01602 -0.00001 0.00000 -0.01739 -0.01778 -0.00176 D2 3.13405 0.00020 0.00000 -0.02114 -0.02217 3.11188 D3 -3.03157 -0.00025 0.00000 -0.01475 -0.01435 -3.04592 D4 0.08645 -0.00004 0.00000 -0.01849 -0.01874 0.06772 D5 0.41827 -0.00025 0.00000 0.03306 0.03338 0.45166 D6 2.64936 0.00037 0.00000 0.00848 0.00901 2.65837 D7 -1.69622 0.00015 0.00000 0.02764 0.02921 -1.66701 D8 -2.81802 -0.00001 0.00000 0.03082 0.03038 -2.78764 D9 -0.58693 0.00061 0.00000 0.00625 0.00600 -0.58092 D10 1.35068 0.00038 0.00000 0.02540 0.02621 1.37688 D11 -0.02665 0.00033 0.00000 -0.02327 -0.02342 -0.05008 D12 3.09105 0.00037 0.00000 -0.01549 -0.01586 3.07519 D13 0.87370 0.00063 0.00000 0.01307 0.01040 0.88410 D14 3.13913 0.00011 0.00000 -0.01953 -0.01904 3.12009 D15 -0.02635 0.00016 0.00000 -0.01175 -0.01148 -0.03783 D16 -2.24370 0.00041 0.00000 0.01681 0.01478 -2.22892 D17 -0.39427 0.00009 0.00000 0.04324 0.04375 -0.35052 D18 1.70705 0.00019 0.00000 0.04391 0.04383 1.75088 D19 -2.53929 0.00020 0.00000 0.04206 0.04195 -2.49734 D20 2.77009 0.00005 0.00000 0.03590 0.03659 2.80668 D21 -1.41177 0.00016 0.00000 0.03657 0.03667 -1.37511 D22 0.62507 0.00016 0.00000 0.03472 0.03479 0.65986 D23 -1.28827 -0.00035 0.00000 -0.01711 -0.01609 -1.30436 D24 0.81305 -0.00025 0.00000 -0.01645 -0.01601 0.79704 D25 2.84989 -0.00024 0.00000 -0.01830 -0.01789 2.83200 D26 -1.46323 0.00065 0.00000 0.11339 0.11355 -1.34967 D27 2.35526 0.00041 0.00000 0.18506 0.18415 2.53942 D28 0.44408 -0.00066 0.00000 0.14166 0.13972 0.58379 D29 0.89562 0.00053 0.00000 0.08786 0.08880 0.98442 D30 -1.56908 0.00029 0.00000 0.15953 0.15940 -1.40968 D31 2.80292 -0.00077 0.00000 0.11612 0.11496 2.91788 D32 2.80634 0.00075 0.00000 0.08339 0.08446 2.89080 D33 0.34164 0.00051 0.00000 0.15506 0.15506 0.49671 D34 -1.56955 -0.00056 0.00000 0.11166 0.11063 -1.45892 D35 0.79630 -0.00032 0.00000 -0.02614 -0.02642 0.76989 D36 2.95450 -0.00032 0.00000 -0.03212 -0.03256 2.92193 D37 -1.28886 -0.00021 0.00000 -0.02916 -0.02960 -1.31846 D38 -1.28546 -0.00034 0.00000 -0.02946 -0.02932 -1.31479 D39 0.87273 -0.00033 0.00000 -0.03545 -0.03547 0.83726 D40 2.91256 -0.00022 0.00000 -0.03249 -0.03251 2.88005 D41 2.94763 -0.00031 0.00000 -0.02606 -0.02589 2.92174 D42 -1.17736 -0.00030 0.00000 -0.03204 -0.03204 -1.20940 D43 0.86247 -0.00019 0.00000 -0.02908 -0.02907 0.83339 D44 -0.81800 0.00038 0.00000 -0.01173 -0.01184 -0.82984 D45 -3.06609 -0.00006 0.00000 0.01409 0.01344 -3.05265 D46 1.32920 0.00031 0.00000 -0.00582 -0.00728 1.32192 D47 -2.96322 0.00017 0.00000 -0.00672 -0.00631 -2.96953 D48 1.07187 -0.00027 0.00000 0.01910 0.01897 1.09085 D49 -0.81602 0.00010 0.00000 -0.00081 -0.00175 -0.81776 D50 1.28568 0.00011 0.00000 -0.01110 -0.01068 1.27500 D51 -0.96242 -0.00033 0.00000 0.01472 0.01460 -0.94782 D52 -2.85031 0.00005 0.00000 -0.00519 -0.00612 -2.85643 D53 0.50099 0.00070 0.00000 0.14717 0.14598 0.64697 D54 -1.51876 0.00101 0.00000 0.14202 0.14145 -1.37730 D55 2.70858 0.00063 0.00000 0.14345 0.14192 2.85051 D56 -1.67598 0.00079 0.00000 0.14452 0.14411 -1.53187 D57 2.58746 0.00110 0.00000 0.13937 0.13959 2.72705 D58 0.53162 0.00072 0.00000 0.14081 0.14006 0.67167 D59 2.58382 0.00065 0.00000 0.14512 0.14473 2.72856 D60 0.56408 0.00097 0.00000 0.13997 0.14021 0.70429 D61 -1.49177 0.00059 0.00000 0.14141 0.14068 -1.35109 D62 0.41701 -0.00059 0.00000 -0.08918 -0.09271 0.32430 D63 2.45754 -0.00088 0.00000 -0.08171 -0.08313 2.37441 D64 -1.62983 -0.00019 0.00000 -0.10475 -0.10621 -1.73604 D65 1.18459 0.00005 0.00000 0.00650 0.00418 1.18877 D66 -3.05806 -0.00024 0.00000 0.01398 0.01377 -3.04429 D67 -0.86225 0.00046 0.00000 -0.00907 -0.00932 -0.87156 D68 -1.95012 -0.00007 0.00000 -0.02092 -0.02333 -1.97345 D69 0.09041 -0.00037 0.00000 -0.01344 -0.01374 0.07666 D70 2.28622 0.00033 0.00000 -0.03649 -0.03683 2.24939 D71 -1.78300 0.00099 0.00000 -0.02401 -0.02243 -1.80542 D72 1.38346 0.00070 0.00000 -0.03160 -0.03033 1.35313 D73 -0.08311 0.00020 0.00000 0.00902 0.00902 -0.07409 D74 3.08334 -0.00009 0.00000 0.00143 0.00111 3.08446 D75 3.06500 0.00008 0.00000 -0.01695 -0.01720 3.04780 D76 -0.05173 -0.00022 0.00000 -0.02454 -0.02510 -0.07683 D77 2.12312 -0.00057 0.00000 0.01552 0.01391 2.13703 D78 -0.99214 -0.00078 0.00000 0.00629 0.00488 -0.98726 D79 -0.06943 0.00038 0.00000 0.01331 0.01402 -0.05541 D80 3.09850 0.00016 0.00000 0.00407 0.00500 3.10350 D81 -2.29454 -0.00032 0.00000 0.03882 0.03847 -2.25607 D82 0.87338 -0.00053 0.00000 0.02959 0.02945 0.90283 D83 0.02104 -0.00028 0.00000 -0.00822 -0.00886 0.01218 D84 3.14052 -0.00010 0.00000 -0.00069 -0.00143 3.13910 D85 0.03561 0.00013 0.00000 0.00045 0.00073 0.03633 D86 -3.12444 0.00035 0.00000 0.00610 0.00661 -3.11783 Item Value Threshold Converged? Maximum Force 0.003123 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.391312 0.001800 NO RMS Displacement 0.091481 0.001200 NO Predicted change in Energy=-1.776651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503874 0.312871 -1.108248 2 6 0 2.270612 -0.868785 -0.982978 3 6 0 2.620930 -1.352133 0.244112 4 6 0 2.275824 -0.641463 1.492900 5 6 0 1.965312 0.826005 1.256349 6 6 0 1.073409 1.031373 0.043008 7 1 0 3.164863 -2.304756 0.350977 8 1 0 2.557445 -1.407501 -1.901250 9 1 0 1.159323 0.628826 -2.107070 10 1 0 1.368620 -1.148294 1.935798 11 1 0 3.107461 -0.739488 2.240922 12 1 0 1.493213 1.261563 2.174834 13 1 0 2.922353 1.388511 1.080453 14 1 0 0.934451 2.130184 -0.165014 15 6 0 -0.871091 -0.774169 0.333025 16 6 0 -0.484210 0.591033 0.478905 17 6 0 -1.424979 1.335014 -0.471721 18 8 0 -2.223223 0.430848 -1.150395 19 1 0 -0.503205 -1.620486 0.899534 20 1 0 -0.504901 0.992164 1.522972 21 6 0 -1.880059 -0.886864 -0.693499 22 8 0 -2.506587 -1.781546 -1.245215 23 8 0 -1.558168 2.525566 -0.718506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414176 0.000000 3 C 2.418456 1.364587 0.000000 4 C 2.876218 2.486297 1.477707 0.000000 5 C 2.463240 2.824909 2.489727 1.518499 0.000000 6 C 1.423705 2.469118 2.848923 2.519200 1.519824 7 H 3.426397 2.154329 1.102168 2.204749 3.472792 8 H 2.167613 1.102592 2.147015 3.490899 3.912748 9 H 1.102809 2.177472 3.404196 3.977435 3.464259 10 H 3.379277 3.067730 2.114624 1.129627 2.171532 11 H 3.859520 3.333252 2.144597 1.122838 2.173627 12 H 3.417420 3.887739 3.439598 2.167723 1.120805 13 H 2.821258 3.126964 2.881223 2.170001 1.123956 14 H 2.125220 3.383520 3.890775 3.497141 2.187197 15 C 2.983183 3.407508 3.540644 3.356485 3.385006 16 C 2.559083 3.443431 3.670547 3.188263 2.580657 17 C 3.166721 4.333071 4.909435 4.632725 3.839191 18 O 3.729202 4.680986 5.346914 5.327127 4.846895 19 H 3.434738 3.435544 3.203406 3.005590 3.493739 20 H 3.379339 4.176888 4.111208 3.225225 2.490111 21 C 3.614192 4.160793 4.621092 4.702332 4.639258 22 O 4.526493 4.870681 5.356671 5.627479 5.749351 23 O 3.797896 5.123584 5.781698 5.442415 4.382177 6 7 8 9 10 6 C 0.000000 7 H 3.949529 0.000000 8 H 3.454071 2.499309 0.000000 9 H 2.189124 4.320890 2.478656 0.000000 10 H 2.901853 2.659991 4.025348 4.421170 0.000000 11 H 3.479101 2.454639 4.231589 4.957072 1.812124 12 H 2.184927 4.340449 4.987078 4.341261 2.424886 13 H 2.149985 3.772422 4.103826 3.720981 3.095332 14 H 1.126929 4.990960 4.261906 2.465000 3.917951 15 C 2.669301 4.316473 4.141009 3.470596 2.779416 16 C 1.676329 4.660225 4.348671 3.064294 2.929296 17 C 2.568868 5.915353 5.042286 3.138740 4.446027 18 O 3.557052 6.226485 5.176688 3.520801 4.991955 19 H 3.201828 3.771454 4.154194 4.106467 2.191012 20 H 2.163999 5.070545 5.182823 4.009846 2.874381 21 C 3.597923 5.343462 4.628301 3.678769 4.187537 22 O 4.731639 5.914975 5.120031 4.471195 5.053423 23 O 3.120531 6.839797 5.814307 3.593117 5.395244 11 12 13 14 15 11 H 0.000000 12 H 2.571841 0.000000 13 H 2.430911 1.804501 0.000000 14 H 4.329610 2.557657 2.460289 0.000000 15 C 4.412499 3.623036 4.430129 3.455907 0.000000 16 C 4.216051 2.689979 3.550000 2.190027 1.426441 17 C 5.674945 3.940240 4.616427 2.508640 2.324449 18 O 6.425489 5.055604 5.689530 3.718821 2.341124 19 H 3.951251 3.730721 4.563029 4.155436 1.082832 20 H 4.069795 2.118953 3.478359 2.493215 2.161018 21 C 5.788601 4.921589 5.602446 4.159730 1.443770 22 O 6.690036 6.079116 6.703088 5.320641 2.486062 23 O 6.417701 4.390905 4.960264 2.583763 3.530728 16 17 18 19 20 16 C 0.000000 17 C 1.530439 0.000000 18 O 2.388398 1.383947 0.000000 19 H 2.251246 3.385999 3.371742 0.000000 20 H 1.118664 2.223260 3.227165 2.686004 0.000000 21 C 2.346723 2.278822 1.436273 2.229727 3.214740 22 O 3.562546 3.388380 2.232482 2.939291 4.400349 23 O 2.515868 1.223133 2.239792 4.573920 2.912887 21 22 23 21 C 0.000000 22 O 1.223676 0.000000 23 O 3.427669 4.441636 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024262 -0.185667 -1.376172 2 6 0 -1.940817 0.890365 -1.331734 3 6 0 -2.705879 1.116240 -0.224594 4 6 0 -2.664533 0.221949 0.951056 5 6 0 -2.107651 -1.150128 0.614716 6 6 0 -0.871810 -1.063409 -0.265648 7 1 0 -3.376510 1.988476 -0.159526 8 1 0 -2.004553 1.561195 -2.204450 9 1 0 -0.355584 -0.288891 -2.247035 10 1 0 -2.008274 0.710483 1.729975 11 1 0 -3.688728 0.118352 1.399451 12 1 0 -1.882569 -1.705309 1.561983 13 1 0 -2.884399 -1.745164 0.061659 14 1 0 -0.533810 -2.092577 -0.576353 15 6 0 0.639955 0.807467 0.891745 16 6 0 0.409369 -0.587792 0.705151 17 6 0 1.682456 -1.072619 0.007704 18 8 0 2.522903 -0.001386 -0.240124 19 1 0 0.010493 1.506640 1.427897 20 1 0 0.165772 -1.167204 1.630543 21 6 0 1.888186 1.181670 0.270163 22 8 0 2.529362 2.207308 0.084844 23 8 0 2.038745 -2.185229 -0.354529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3455836 0.6360813 0.5238401 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.5330886762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999601 0.027730 0.004518 -0.002855 Ang= 3.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.309370495018E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 0.000211995 -0.001562903 -0.000413495 2 6 0.000317641 -0.000239861 0.001060862 3 6 -0.001554628 0.001028660 -0.002451772 4 6 -0.000637331 0.000927093 0.000247231 5 6 -0.000222574 -0.001600737 -0.000350955 6 6 0.000090748 0.000892354 0.001994217 7 1 -0.000151069 0.000003588 -0.000665333 8 1 -0.000363790 -0.000261622 -0.000008559 9 1 0.000624491 0.000439482 -0.000028112 10 1 0.000743685 -0.000038107 0.000623576 11 1 0.000135661 0.000232426 -0.000267264 12 1 -0.000384697 0.000003049 -0.000336011 13 1 0.000004310 -0.000172401 0.000283543 14 1 -0.001028564 -0.000347949 0.000702795 15 6 0.001370490 -0.001690396 0.000543531 16 6 -0.000429282 0.002708260 -0.000559493 17 6 0.000618871 -0.001644021 -0.000535265 18 8 0.001141917 0.000935981 0.000079329 19 1 -0.000846602 -0.000331350 0.000428849 20 1 0.000162758 0.001033089 -0.000422328 21 6 0.000668546 -0.000141233 -0.000134251 22 8 -0.000016900 0.000381230 0.000276705 23 8 -0.000455675 -0.000554632 -0.000067800 ------------------------------------------------------------------- Cartesian Forces: Max 0.002708260 RMS 0.000839122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001911343 RMS 0.000454493 Search for a saddle point. Step number 91 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 90 91 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00366 0.00090 0.00185 0.00297 0.00797 Eigenvalues --- 0.01063 0.01491 0.01635 0.01779 0.01963 Eigenvalues --- 0.02508 0.02566 0.03099 0.03151 0.03300 Eigenvalues --- 0.03627 0.03792 0.03959 0.04110 0.04195 Eigenvalues --- 0.04538 0.04896 0.05429 0.05556 0.06015 Eigenvalues --- 0.06459 0.06728 0.06802 0.07272 0.08369 Eigenvalues --- 0.09605 0.09827 0.10085 0.11061 0.12349 Eigenvalues --- 0.13059 0.14264 0.15022 0.20738 0.22781 Eigenvalues --- 0.25692 0.27829 0.29716 0.31111 0.34174 Eigenvalues --- 0.35511 0.37773 0.38453 0.39593 0.39618 Eigenvalues --- 0.39673 0.40153 0.40244 0.40670 0.41417 Eigenvalues --- 0.43286 0.44148 0.45861 0.51817 0.58119 Eigenvalues --- 0.62731 0.93230 0.94540 Eigenvectors required to have negative eigenvalues: R16 R8 D82 D70 D81 1 -0.37043 -0.33465 0.25706 -0.25365 0.25293 D67 D68 D64 D28 D48 1 -0.19694 -0.15612 -0.15063 0.13647 0.12361 RFO step: Lambda0=1.306278290D-04 Lambda=-2.28573233D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.08732443 RMS(Int)= 0.00389204 Iteration 2 RMS(Cart)= 0.00534395 RMS(Int)= 0.00127012 Iteration 3 RMS(Cart)= 0.00001490 RMS(Int)= 0.00127006 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67240 -0.00083 0.00000 0.01021 0.01009 2.68250 R2 2.69041 0.00112 0.00000 -0.02647 -0.02659 2.66382 R3 2.08401 -0.00004 0.00000 -0.00041 -0.00041 2.08359 R4 2.57870 -0.00191 0.00000 -0.01057 -0.01058 2.56811 R5 2.08360 0.00004 0.00000 -0.00062 -0.00062 2.08297 R6 2.79246 0.00107 0.00000 0.00501 0.00481 2.79727 R7 2.08280 -0.00014 0.00000 -0.00034 -0.00034 2.08246 R8 6.69085 -0.00116 0.00000 -0.10361 -0.10341 6.58744 R9 2.86955 -0.00071 0.00000 -0.00045 -0.00027 2.86928 R10 2.13468 -0.00034 0.00000 -0.00253 -0.00253 2.13216 R11 2.12186 -0.00010 0.00000 0.00036 0.00036 2.12222 R12 2.87205 -0.00070 0.00000 -0.01159 -0.01126 2.86079 R13 2.11801 -0.00011 0.00000 -0.00038 -0.00038 2.11763 R14 2.12397 -0.00013 0.00000 0.00202 0.00202 2.12599 R15 2.12959 -0.00034 0.00000 -0.00957 -0.00957 2.12002 R16 3.16780 -0.00156 0.00000 0.13122 0.13088 3.29868 R17 2.69558 0.00116 0.00000 -0.02784 -0.02825 2.66733 R18 2.04626 0.00020 0.00000 0.00323 0.00323 2.04949 R19 2.72833 -0.00072 0.00000 0.01346 0.01301 2.74134 R20 2.89211 -0.00095 0.00000 -0.01100 -0.01070 2.88141 R21 2.11397 -0.00003 0.00000 -0.01224 -0.01224 2.10173 R22 2.61528 -0.00119 0.00000 0.00362 0.00404 2.61932 R23 2.31139 -0.00048 0.00000 -0.00162 -0.00162 2.30977 R24 2.71416 -0.00006 0.00000 -0.00423 -0.00427 2.70989 R25 2.31241 -0.00039 0.00000 -0.00287 -0.00287 2.30955 A1 2.11063 0.00056 0.00000 -0.00205 -0.00219 2.10844 A2 2.08176 -0.00024 0.00000 -0.00393 -0.00391 2.07785 A3 2.08671 -0.00030 0.00000 0.00612 0.00620 2.09291 A4 2.11159 -0.00020 0.00000 0.00021 0.00022 2.11181 A5 2.06636 0.00011 0.00000 -0.00397 -0.00402 2.06234 A6 2.10490 0.00010 0.00000 0.00408 0.00404 2.10894 A7 2.12896 0.00021 0.00000 0.00529 0.00484 2.13380 A8 2.11768 -0.00030 0.00000 -0.00192 -0.00196 2.11572 A9 1.27821 0.00008 0.00000 0.01348 0.01354 1.29175 A10 2.03643 0.00009 0.00000 -0.00330 -0.00282 2.03361 A11 1.23443 0.00007 0.00000 -0.00258 -0.00340 1.23103 A12 2.24643 0.00003 0.00000 -0.00592 -0.00541 2.24102 A13 1.96154 0.00006 0.00000 0.00546 0.00516 1.96670 A14 1.87876 0.00004 0.00000 0.00119 0.00123 1.87999 A15 1.92626 0.00004 0.00000 -0.00150 -0.00139 1.92487 A16 1.90757 0.00008 0.00000 0.00261 0.00245 1.91002 A17 1.91729 -0.00008 0.00000 -0.00261 -0.00230 1.91499 A18 1.86968 -0.00015 0.00000 -0.00555 -0.00559 1.86409 A19 1.95514 0.00008 0.00000 0.01108 0.01055 1.96569 A20 1.91137 0.00025 0.00000 0.00035 0.00026 1.91162 A21 1.91125 -0.00026 0.00000 -0.00606 -0.00568 1.90556 A22 1.93321 -0.00018 0.00000 0.00311 0.00325 1.93646 A23 1.88297 0.00005 0.00000 -0.01092 -0.01077 1.87220 A24 1.86755 0.00006 0.00000 0.00172 0.00165 1.86921 A25 1.98224 -0.00051 0.00000 0.02274 0.02224 2.00449 A26 1.96069 0.00031 0.00000 0.03145 0.02948 1.99017 A27 1.93761 -0.00017 0.00000 -0.03276 -0.03322 1.90439 A28 1.92995 0.00045 0.00000 0.02659 0.02514 1.95509 A29 1.87780 0.00061 0.00000 -0.01240 -0.01246 1.86533 A30 1.76150 -0.00068 0.00000 -0.04591 -0.04466 1.71684 A31 1.46188 0.00019 0.00000 0.05216 0.05174 1.51363 A32 1.10456 0.00093 0.00000 0.08874 0.09242 1.19699 A33 2.28982 -0.00100 0.00000 -0.17029 -0.17124 2.11858 A34 2.21727 0.00064 0.00000 0.01454 0.00659 2.22386 A35 1.91448 -0.00023 0.00000 -0.00201 -0.00060 1.91388 A36 2.15124 -0.00041 0.00000 -0.01277 -0.00632 2.14493 A37 2.06784 -0.00025 0.00000 -0.02091 -0.02274 2.04510 A38 1.85664 0.00007 0.00000 -0.03755 -0.03648 1.82016 A39 1.73725 -0.00017 0.00000 -0.05005 -0.04831 1.68894 A40 1.80802 -0.00022 0.00000 0.00822 0.00682 1.81485 A41 2.01930 0.00033 0.00000 0.04939 0.04785 2.06715 A42 1.97582 0.00026 0.00000 0.04800 0.04546 2.02128 A43 1.91938 0.00028 0.00000 -0.00211 -0.00190 1.91748 A44 2.29887 0.00043 0.00000 0.01033 0.01023 2.30910 A45 2.06482 -0.00072 0.00000 -0.00824 -0.00836 2.05646 A46 1.88135 0.00030 0.00000 -0.00309 -0.00318 1.87817 A47 1.89815 -0.00014 0.00000 -0.00360 -0.00449 1.89366 A48 2.39713 0.00020 0.00000 -0.00021 0.00023 2.39735 A49 1.98781 -0.00006 0.00000 0.00371 0.00415 1.99196 D1 -0.00176 -0.00027 0.00000 -0.02989 -0.02990 -0.03165 D2 3.11188 -0.00021 0.00000 -0.01654 -0.01694 3.09494 D3 -3.04592 -0.00040 0.00000 -0.03187 -0.03142 -3.07734 D4 0.06772 -0.00034 0.00000 -0.01853 -0.01846 0.04926 D5 0.45166 0.00004 0.00000 -0.00785 -0.00799 0.44367 D6 2.65837 0.00049 0.00000 0.07420 0.07533 2.73371 D7 -1.66701 -0.00027 0.00000 0.01648 0.01736 -1.64965 D8 -2.78764 0.00017 0.00000 -0.00642 -0.00701 -2.79465 D9 -0.58092 0.00062 0.00000 0.07563 0.07631 -0.50461 D10 1.37688 -0.00013 0.00000 0.01791 0.01833 1.39522 D11 -0.05008 0.00012 0.00000 0.03036 0.03019 -0.01989 D12 3.07519 0.00019 0.00000 0.03578 0.03554 3.11074 D13 0.88410 0.00013 0.00000 0.03566 0.03476 0.91886 D14 3.12009 0.00006 0.00000 0.01685 0.01701 3.13710 D15 -0.03783 0.00013 0.00000 0.02227 0.02237 -0.01546 D16 -2.22892 0.00007 0.00000 0.02216 0.02159 -2.20733 D17 -0.35052 0.00015 0.00000 0.01194 0.01219 -0.33833 D18 1.75088 0.00031 0.00000 0.01931 0.01924 1.77012 D19 -2.49734 0.00018 0.00000 0.01254 0.01252 -2.48482 D20 2.80668 0.00009 0.00000 0.00675 0.00706 2.81374 D21 -1.37511 0.00025 0.00000 0.01412 0.01412 -1.36099 D22 0.65986 0.00013 0.00000 0.00735 0.00739 0.66725 D23 -1.30436 0.00014 0.00000 -0.00058 -0.00001 -1.30437 D24 0.79704 0.00030 0.00000 0.00678 0.00704 0.80408 D25 2.83200 0.00017 0.00000 0.00002 0.00032 2.83232 D26 -1.34967 0.00007 0.00000 0.05701 0.05993 -1.28974 D27 2.53942 0.00004 0.00000 0.14500 0.14063 2.68004 D28 0.58379 -0.00029 0.00000 0.06433 0.06529 0.64909 D29 0.98442 0.00022 0.00000 0.05543 0.05834 1.04276 D30 -1.40968 0.00019 0.00000 0.14341 0.13903 -1.27064 D31 2.91788 -0.00013 0.00000 0.06275 0.06370 2.98159 D32 2.89080 0.00038 0.00000 0.04985 0.05278 2.94359 D33 0.49671 0.00035 0.00000 0.13783 0.13348 0.63019 D34 -1.45892 0.00003 0.00000 0.05717 0.05815 -1.40077 D35 0.76989 -0.00022 0.00000 -0.05354 -0.05362 0.71627 D36 2.92193 -0.00022 0.00000 -0.04167 -0.04187 2.88006 D37 -1.31846 -0.00015 0.00000 -0.04288 -0.04301 -1.36147 D38 -1.31479 -0.00036 0.00000 -0.06025 -0.06013 -1.37492 D39 0.83726 -0.00036 0.00000 -0.04837 -0.04839 0.78887 D40 2.88005 -0.00029 0.00000 -0.04959 -0.04952 2.83053 D41 2.92174 -0.00018 0.00000 -0.05355 -0.05347 2.86827 D42 -1.20940 -0.00018 0.00000 -0.04167 -0.04172 -1.25112 D43 0.83339 -0.00011 0.00000 -0.04289 -0.04286 0.79054 D44 -0.82984 0.00038 0.00000 0.04659 0.04693 -0.78291 D45 -3.05265 0.00000 0.00000 -0.03661 -0.03703 -3.08968 D46 1.32192 0.00027 0.00000 0.01080 0.00998 1.33190 D47 -2.96953 0.00014 0.00000 0.03603 0.03662 -2.93291 D48 1.09085 -0.00024 0.00000 -0.04716 -0.04734 1.04351 D49 -0.81776 0.00003 0.00000 0.00024 -0.00033 -0.81810 D50 1.27500 0.00014 0.00000 0.03865 0.03917 1.31417 D51 -0.94782 -0.00024 0.00000 -0.04454 -0.04479 -0.99261 D52 -2.85643 0.00003 0.00000 0.00287 0.00222 -2.85421 D53 0.64697 0.00035 0.00000 0.10430 0.10429 0.75125 D54 -1.37730 0.00073 0.00000 0.13417 0.13418 -1.24312 D55 2.85051 0.00049 0.00000 0.11547 0.11505 2.96556 D56 -1.53187 0.00068 0.00000 0.10572 0.10596 -1.42591 D57 2.72705 0.00106 0.00000 0.13558 0.13585 2.86290 D58 0.67167 0.00082 0.00000 0.11688 0.11672 0.78839 D59 2.72856 0.00026 0.00000 0.10120 0.10164 2.83019 D60 0.70429 0.00064 0.00000 0.13107 0.13153 0.83582 D61 -1.35109 0.00040 0.00000 0.11237 0.11240 -1.23869 D62 0.32430 -0.00088 0.00000 -0.07753 -0.07899 0.24531 D63 2.37441 -0.00109 0.00000 -0.13059 -0.13177 2.24264 D64 -1.73604 -0.00072 0.00000 -0.03251 -0.03251 -1.76855 D65 1.18877 0.00020 0.00000 0.09894 0.09875 1.28752 D66 -3.04429 -0.00002 0.00000 0.04588 0.04597 -2.99833 D67 -0.87156 0.00035 0.00000 0.14397 0.14523 -0.72633 D68 -1.97345 0.00016 0.00000 0.08613 0.08525 -1.88820 D69 0.07666 -0.00005 0.00000 0.03307 0.03247 0.10913 D70 2.24939 0.00032 0.00000 0.13116 0.13173 2.38112 D71 -1.80542 0.00055 0.00000 -0.00344 -0.00343 -1.80885 D72 1.35313 0.00043 0.00000 0.00424 0.00417 1.35730 D73 -0.07409 0.00010 0.00000 -0.01707 -0.01659 -0.09068 D74 3.08446 -0.00002 0.00000 -0.00940 -0.00898 3.07547 D75 3.04780 0.00008 0.00000 -0.02892 -0.02918 3.01862 D76 -0.07683 -0.00004 0.00000 -0.02124 -0.02158 -0.09841 D77 2.13703 -0.00037 0.00000 -0.07837 -0.07917 2.05785 D78 -0.98726 -0.00025 0.00000 -0.07653 -0.07715 -1.06440 D79 -0.05541 0.00000 0.00000 -0.03945 -0.03882 -0.09423 D80 3.10350 0.00013 0.00000 -0.03761 -0.03679 3.06670 D81 -2.25607 -0.00042 0.00000 -0.13627 -0.13723 -2.39330 D82 0.90283 -0.00029 0.00000 -0.13443 -0.13520 0.76763 D83 0.01218 0.00006 0.00000 0.02948 0.02893 0.04111 D84 3.13910 -0.00003 0.00000 0.02812 0.02743 -3.11666 D85 0.03633 -0.00007 0.00000 -0.00895 -0.00900 0.02733 D86 -3.11783 0.00002 0.00000 -0.01466 -0.01466 -3.13249 Item Value Threshold Converged? Maximum Force 0.001911 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.391991 0.001800 NO RMS Displacement 0.088797 0.001200 NO Predicted change in Energy=-1.574788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471701 0.379043 -1.091345 2 6 0 2.177803 -0.849754 -1.010675 3 6 0 2.549928 -1.365589 0.190276 4 6 0 2.267497 -0.674690 1.468572 5 6 0 1.975758 0.803785 1.283077 6 6 0 1.104303 1.078504 0.076064 7 1 0 3.072767 -2.333211 0.259046 8 1 0 2.403942 -1.382401 -1.948828 9 1 0 1.131890 0.737585 -2.077084 10 1 0 1.374331 -1.177299 1.940456 11 1 0 3.126775 -0.805077 2.179792 12 1 0 1.508990 1.213396 2.215865 13 1 0 2.944167 1.355047 1.128243 14 1 0 0.939272 2.176800 -0.082333 15 6 0 -0.868575 -0.729236 0.436340 16 6 0 -0.526059 0.637673 0.517274 17 6 0 -1.395622 1.299002 -0.546419 18 8 0 -2.084528 0.330948 -1.260222 19 1 0 -0.564697 -1.525569 1.106967 20 1 0 -0.527997 1.125909 1.516563 21 6 0 -1.759744 -0.943258 -0.688118 22 8 0 -2.300509 -1.890752 -1.239027 23 8 0 -1.560131 2.467617 -0.864594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419517 0.000000 3 C 2.418444 1.358988 0.000000 4 C 2.880420 2.487038 1.480253 0.000000 5 C 2.464215 2.834839 2.496011 1.518358 0.000000 6 C 1.409635 2.459996 2.841913 2.523051 1.513864 7 H 3.426849 2.147975 1.101990 2.205018 3.477472 8 H 2.169570 1.102262 2.144145 3.492577 3.925297 9 H 1.102590 2.179635 3.402220 3.981934 3.465137 10 H 3.409326 3.076042 2.116746 1.128289 2.172225 11 H 3.852499 3.328907 2.145949 1.123029 2.171953 12 H 3.411037 3.887732 3.440600 2.167636 1.120602 13 H 2.836778 3.165980 2.904663 2.166458 1.125024 14 H 2.129205 3.399383 3.900904 3.507204 2.196319 15 C 3.006493 3.374729 3.485923 3.302034 3.340262 16 C 2.577905 3.443536 3.685334 3.229739 2.621666 17 C 3.060198 4.195480 4.817690 4.623212 3.867622 18 O 3.560562 4.429876 5.143965 5.234285 4.814340 19 H 3.550640 3.530218 3.250663 2.979275 3.451206 20 H 3.370132 4.196610 4.176150 3.325544 2.535167 21 C 3.514727 3.951842 4.418508 4.576254 4.570748 22 O 4.404923 4.603379 5.083841 5.447621 5.648716 23 O 3.688572 4.999844 5.718287 5.474348 4.459073 6 7 8 9 10 6 C 0.000000 7 H 3.943112 0.000000 8 H 3.441700 2.495210 0.000000 9 H 2.180145 4.319062 2.475663 0.000000 10 H 2.938966 2.654799 4.028486 4.457151 0.000000 11 H 3.473319 2.455071 4.230991 4.947764 1.807455 12 H 2.181907 4.341999 4.988363 4.335668 2.410271 13 H 2.137442 3.791475 4.153773 3.733594 3.088180 14 H 1.121864 5.000854 4.277496 2.467280 3.940931 15 C 2.699995 4.258914 4.101831 3.531391 2.737472 16 C 1.745588 4.673797 4.329811 3.080499 2.988487 17 C 2.585678 5.814486 4.857300 3.007730 4.470935 18 O 3.537392 6.000301 4.853464 3.343346 4.948015 19 H 3.260295 3.821309 4.262769 4.258927 2.139118 20 H 2.177542 5.149016 5.186215 3.977477 3.017168 21 C 3.588071 5.116859 4.372472 3.621603 4.097145 22 O 4.705176 5.595720 4.784777 4.403618 4.911474 23 O 3.148600 6.765668 5.631348 3.422005 5.455711 11 12 13 14 15 11 H 0.000000 12 H 2.587038 0.000000 13 H 2.409406 1.806301 0.000000 14 H 4.335201 2.556255 2.482010 0.000000 15 C 4.359840 3.548710 4.399997 3.461557 0.000000 16 C 4.264820 2.712580 3.595883 2.208084 1.411491 17 C 5.684316 4.009279 4.652032 2.537250 2.314593 18 O 6.346805 5.076935 5.660505 3.733358 2.341122 19 H 3.911142 3.609954 4.539883 4.169400 1.084541 20 H 4.186400 2.155457 3.501317 2.411166 2.173577 21 C 5.667633 4.875335 5.541493 4.169703 1.450652 22 O 6.505569 6.007020 6.606497 5.327203 2.491266 23 O 6.476566 4.525683 5.049546 2.635056 3.520021 16 17 18 19 20 16 C 0.000000 17 C 1.524775 0.000000 18 O 2.383778 1.386086 0.000000 19 H 2.242509 3.376733 3.370479 0.000000 20 H 1.112186 2.244690 3.281050 2.683179 0.000000 21 C 2.339720 2.276047 1.434012 2.233730 3.264853 22 O 3.553336 3.387190 2.232274 2.941103 4.453686 23 O 2.515464 1.222276 2.235367 4.563275 2.921539 21 22 23 21 C 0.000000 22 O 1.222159 0.000000 23 O 3.421265 4.436636 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936658 -0.285517 -1.360815 2 6 0 -1.782641 0.854299 -1.373561 3 6 0 -2.592003 1.137002 -0.319114 4 6 0 -2.658369 0.271828 0.880144 5 6 0 -2.133360 -1.129152 0.621240 6 6 0 -0.885994 -1.134383 -0.236568 7 1 0 -3.228852 2.036316 -0.312851 8 1 0 -1.754888 1.512940 -2.256965 9 1 0 -0.248560 -0.451065 -2.206285 10 1 0 -2.042695 0.759782 1.690010 11 1 0 -3.712816 0.216699 1.262632 12 1 0 -1.950119 -1.646952 1.597997 13 1 0 -2.917295 -1.722450 0.074320 14 1 0 -0.537581 -2.175832 -0.465850 15 6 0 0.607828 0.740429 1.005827 16 6 0 0.437474 -0.644122 0.790639 17 6 0 1.685964 -1.053056 0.016699 18 8 0 2.439864 0.069425 -0.288102 19 1 0 0.000273 1.390640 1.625772 20 1 0 0.174131 -1.286690 1.659382 21 6 0 1.783340 1.204018 0.293333 22 8 0 2.347784 2.268114 0.086512 23 8 0 2.095466 -2.137722 -0.370299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3168911 0.6635995 0.5434622 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.1211406398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.005364 0.008530 -0.005450 Ang= 1.31 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) = -0.328193122562E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 -0.000977533 -0.000238722 -0.000156625 2 6 0.001171267 -0.000023842 -0.000380010 3 6 -0.000993028 0.000630337 -0.000277591 4 6 -0.000506982 0.000248889 0.000013758 5 6 -0.000452501 -0.001165723 -0.000632882 6 6 0.007600979 0.002146575 -0.001282904 7 1 -0.000601042 -0.000266771 -0.000220848 8 1 -0.000174551 -0.000200209 -0.000090807 9 1 0.000245007 0.000170884 -0.000118209 10 1 0.000701791 -0.000120660 0.000518068 11 1 0.000346716 0.000423985 -0.000529912 12 1 -0.000503284 -0.000054638 -0.000342924 13 1 -0.000035488 0.000153719 0.000710327 14 1 -0.000590302 0.000121845 0.000783781 15 6 0.001246890 -0.003819114 0.002661253 16 6 -0.007266865 -0.000107703 0.000931669 17 6 0.001260734 0.001421446 -0.001229240 18 8 0.000404048 -0.000992783 0.000310754 19 1 -0.000619364 -0.000315182 -0.000339572 20 1 0.000083350 0.001167809 -0.000072898 21 6 -0.000525624 0.000348458 -0.000756083 22 8 0.000248255 -0.000048573 0.000281552 23 8 -0.000062474 0.000519972 0.000219345 ------------------------------------------------------------------- Cartesian Forces: Max 0.007600979 RMS 0.001527108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005075489 RMS 0.000587114 Search for a saddle point. Step number 92 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 91 92 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00678 0.00115 0.00196 0.00315 0.00815 Eigenvalues --- 0.01064 0.01483 0.01635 0.01785 0.01961 Eigenvalues --- 0.02545 0.02576 0.03088 0.03148 0.03303 Eigenvalues --- 0.03636 0.03786 0.03957 0.04067 0.04182 Eigenvalues --- 0.04519 0.04828 0.05291 0.05536 0.06000 Eigenvalues --- 0.06451 0.06740 0.06815 0.07266 0.08362 Eigenvalues --- 0.09602 0.09819 0.10073 0.11046 0.12322 Eigenvalues --- 0.12894 0.14235 0.15042 0.20718 0.22710 Eigenvalues --- 0.25616 0.27774 0.29765 0.31101 0.34241 Eigenvalues --- 0.35587 0.37759 0.38422 0.39591 0.39618 Eigenvalues --- 0.39673 0.40168 0.40214 0.40669 0.41414 Eigenvalues --- 0.43281 0.44172 0.45852 0.51866 0.58251 Eigenvalues --- 0.62841 0.93225 0.94539 Eigenvectors required to have negative eigenvalues: R16 D82 D81 D70 D67 1 0.41938 -0.28791 -0.28456 0.28285 0.23887 R8 A33 D68 D63 D48 1 0.20983 -0.17106 0.16892 -0.13547 -0.13392 RFO step: Lambda0=1.479208397D-03 Lambda=-1.70910762D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.06643509 RMS(Int)= 0.00257267 Iteration 2 RMS(Cart)= 0.00367942 RMS(Int)= 0.00063223 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00063222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68250 0.00003 0.00000 -0.01564 -0.01519 2.66731 R2 2.66382 0.00027 0.00000 0.02923 0.02888 2.69270 R3 2.08359 0.00009 0.00000 0.00028 0.00028 2.08387 R4 2.56811 -0.00012 0.00000 0.01071 0.01151 2.57963 R5 2.08297 0.00014 0.00000 0.00111 0.00111 2.08409 R6 2.79727 0.00009 0.00000 -0.00584 -0.00659 2.79069 R7 2.08246 -0.00006 0.00000 0.00190 0.00190 2.08436 R8 6.58744 0.00033 0.00000 -0.22287 -0.22311 6.36433 R9 2.86928 -0.00015 0.00000 -0.00441 -0.00462 2.86466 R10 2.13216 -0.00029 0.00000 -0.00007 -0.00007 2.13208 R11 2.12222 -0.00012 0.00000 0.00267 0.00267 2.12488 R12 2.86079 -0.00076 0.00000 0.00427 0.00487 2.86566 R13 2.11763 -0.00010 0.00000 0.00118 0.00118 2.11881 R14 2.12599 -0.00005 0.00000 -0.00132 -0.00132 2.12467 R15 2.12002 0.00010 0.00000 0.00798 0.00798 2.12800 R16 3.29868 0.00508 0.00000 -0.13286 -0.13285 3.16584 R17 2.66733 0.00209 0.00000 0.03139 0.03126 2.69859 R18 2.04949 -0.00015 0.00000 -0.00403 -0.00403 2.04545 R19 2.74134 0.00006 0.00000 -0.01127 -0.01153 2.72980 R20 2.88141 0.00009 0.00000 0.00510 0.00526 2.88667 R21 2.10173 0.00045 0.00000 0.01216 0.01216 2.11389 R22 2.61932 0.00097 0.00000 -0.00469 -0.00443 2.61489 R23 2.30977 0.00045 0.00000 0.00177 0.00177 2.31154 R24 2.70989 0.00032 0.00000 0.00410 0.00411 2.71400 R25 2.30955 -0.00020 0.00000 0.00323 0.00323 2.31277 A1 2.10844 -0.00001 0.00000 -0.00401 -0.00506 2.10338 A2 2.07785 -0.00003 0.00000 0.01073 0.01123 2.08907 A3 2.09291 0.00005 0.00000 -0.00725 -0.00675 2.08616 A4 2.11181 -0.00038 0.00000 -0.00303 -0.00286 2.10895 A5 2.06234 0.00021 0.00000 0.00778 0.00760 2.06994 A6 2.10894 0.00016 0.00000 -0.00500 -0.00514 2.10379 A7 2.13380 0.00041 0.00000 0.01178 0.01016 2.14396 A8 2.11572 -0.00046 0.00000 -0.00946 -0.00885 2.10687 A9 1.29175 0.00085 0.00000 0.04092 0.04147 1.33322 A10 2.03361 0.00006 0.00000 -0.00223 -0.00126 2.03235 A11 1.23103 0.00009 0.00000 0.01833 0.01705 1.24808 A12 2.24102 -0.00075 0.00000 -0.05919 -0.05868 2.18234 A13 1.96670 -0.00013 0.00000 0.01007 0.00923 1.97593 A14 1.87999 -0.00015 0.00000 0.00370 0.00381 1.88380 A15 1.92487 0.00026 0.00000 -0.00741 -0.00709 1.91778 A16 1.91002 0.00040 0.00000 0.00530 0.00512 1.91514 A17 1.91499 -0.00031 0.00000 -0.00601 -0.00540 1.90959 A18 1.86409 -0.00005 0.00000 -0.00621 -0.00632 1.85778 A19 1.96569 0.00016 0.00000 0.00776 0.00737 1.97306 A20 1.91162 0.00007 0.00000 -0.00293 -0.00309 1.90853 A21 1.90556 -0.00006 0.00000 0.00192 0.00226 1.90783 A22 1.93646 -0.00011 0.00000 -0.01163 -0.01144 1.92502 A23 1.87220 -0.00004 0.00000 0.00570 0.00570 1.87791 A24 1.86921 -0.00004 0.00000 -0.00084 -0.00088 1.86833 A25 2.00449 0.00030 0.00000 -0.00846 -0.00867 1.99581 A26 1.99017 0.00007 0.00000 -0.02411 -0.02442 1.96575 A27 1.90439 -0.00023 0.00000 0.00567 0.00512 1.90952 A28 1.95509 0.00019 0.00000 -0.01986 -0.02116 1.93393 A29 1.86533 -0.00041 0.00000 0.01794 0.01774 1.88307 A30 1.71684 -0.00004 0.00000 0.04108 0.04205 1.75889 A31 1.51363 0.00037 0.00000 0.02869 0.02752 1.54115 A32 1.19699 0.00059 0.00000 0.00567 0.00715 1.20414 A33 2.11858 -0.00065 0.00000 -0.00775 -0.00836 2.11021 A34 2.22386 0.00076 0.00000 0.00176 0.00089 2.22474 A35 1.91388 -0.00065 0.00000 -0.00406 -0.00333 1.91055 A36 2.14493 -0.00012 0.00000 0.00122 0.00081 2.14574 A37 2.04510 -0.00080 0.00000 0.00200 0.00015 2.04524 A38 1.82016 -0.00046 0.00000 0.03219 0.03417 1.85433 A39 1.68894 0.00022 0.00000 0.04502 0.04556 1.73450 A40 1.81485 0.00085 0.00000 -0.00115 -0.00224 1.81261 A41 2.06715 0.00011 0.00000 -0.03248 -0.03256 2.03459 A42 2.02128 -0.00015 0.00000 -0.03736 -0.03914 1.98214 A43 1.91748 -0.00115 0.00000 -0.00056 -0.00051 1.91697 A44 2.30910 0.00028 0.00000 -0.00633 -0.00635 2.30275 A45 2.05646 0.00088 0.00000 0.00689 0.00685 2.06331 A46 1.87817 0.00106 0.00000 0.00575 0.00564 1.88381 A47 1.89366 -0.00006 0.00000 0.00491 0.00434 1.89800 A48 2.39735 -0.00034 0.00000 -0.00147 -0.00124 2.39611 A49 1.99196 0.00040 0.00000 -0.00312 -0.00289 1.98906 D1 -0.03165 0.00018 0.00000 -0.01744 -0.01777 -0.04942 D2 3.09494 0.00020 0.00000 -0.03581 -0.03646 3.05848 D3 -3.07734 0.00002 0.00000 -0.01072 -0.01055 -3.08789 D4 0.04926 0.00004 0.00000 -0.02908 -0.02925 0.02001 D5 0.44367 -0.00034 0.00000 0.04608 0.04609 0.48976 D6 2.73371 0.00031 0.00000 -0.01615 -0.01573 2.71798 D7 -1.64965 0.00016 0.00000 0.02446 0.02527 -1.62438 D8 -2.79465 -0.00018 0.00000 0.04029 0.03986 -2.75479 D9 -0.50461 0.00047 0.00000 -0.02195 -0.02195 -0.52656 D10 1.39522 0.00032 0.00000 0.01866 0.01905 1.41426 D11 -0.01989 -0.00003 0.00000 -0.05837 -0.05841 -0.07831 D12 3.11074 0.00015 0.00000 -0.04910 -0.04914 3.06159 D13 0.91886 0.00060 0.00000 -0.00105 -0.00237 0.91649 D14 3.13710 -0.00005 0.00000 -0.03962 -0.03947 3.09763 D15 -0.01546 0.00013 0.00000 -0.03035 -0.03020 -0.04565 D16 -2.20733 0.00058 0.00000 0.01769 0.01658 -2.19075 D17 -0.33833 0.00023 0.00000 0.09229 0.09281 -0.24552 D18 1.77012 0.00054 0.00000 0.10767 0.10771 1.87783 D19 -2.48482 0.00053 0.00000 0.09838 0.09853 -2.38630 D20 2.81374 0.00006 0.00000 0.08348 0.08396 2.89770 D21 -1.36099 0.00037 0.00000 0.09886 0.09886 -1.26213 D22 0.66725 0.00037 0.00000 0.08956 0.08967 0.75692 D23 -1.30437 -0.00075 0.00000 0.02398 0.02464 -1.27973 D24 0.80408 -0.00044 0.00000 0.03936 0.03954 0.84362 D25 2.83232 -0.00044 0.00000 0.03006 0.03035 2.86267 D26 -1.28974 0.00034 0.00000 0.08730 0.08665 -1.20310 D27 2.68004 -0.00007 0.00000 0.10453 0.10401 2.78406 D28 0.64909 -0.00030 0.00000 0.09928 0.09851 0.74759 D29 1.04276 0.00016 0.00000 0.05788 0.05823 1.10099 D30 -1.27064 -0.00025 0.00000 0.07511 0.07560 -1.19505 D31 2.98159 -0.00049 0.00000 0.06986 0.07009 3.05168 D32 2.94359 0.00037 0.00000 0.07421 0.07409 3.01767 D33 0.63019 -0.00004 0.00000 0.09144 0.09146 0.72164 D34 -1.40077 -0.00028 0.00000 0.08618 0.08595 -1.31482 D35 0.71627 -0.00043 0.00000 -0.05614 -0.05628 0.65999 D36 2.88006 -0.00041 0.00000 -0.06787 -0.06817 2.81189 D37 -1.36147 -0.00044 0.00000 -0.06946 -0.06970 -1.43116 D38 -1.37492 -0.00042 0.00000 -0.07094 -0.07075 -1.44567 D39 0.78887 -0.00040 0.00000 -0.08268 -0.08265 0.70622 D40 2.83053 -0.00044 0.00000 -0.08426 -0.08418 2.74635 D41 2.86827 -0.00042 0.00000 -0.06304 -0.06296 2.80531 D42 -1.25112 -0.00040 0.00000 -0.07478 -0.07486 -1.32598 D43 0.79054 -0.00044 0.00000 -0.07636 -0.07638 0.71415 D44 -0.78291 0.00040 0.00000 -0.00731 -0.00721 -0.79011 D45 -3.08968 -0.00017 0.00000 0.05586 0.05520 -3.03448 D46 1.33190 0.00001 0.00000 0.00753 0.00665 1.33855 D47 -2.93291 0.00028 0.00000 -0.00045 0.00004 -2.93287 D48 1.04351 -0.00030 0.00000 0.06272 0.06244 1.10595 D49 -0.81810 -0.00012 0.00000 0.01440 0.01390 -0.80420 D50 1.31417 0.00041 0.00000 0.00351 0.00396 1.31813 D51 -0.99261 -0.00017 0.00000 0.06668 0.06637 -0.92624 D52 -2.85421 0.00001 0.00000 0.01836 0.01782 -2.83639 D53 0.75125 0.00070 0.00000 0.10772 0.10686 0.85811 D54 -1.24312 0.00037 0.00000 0.08629 0.08590 -1.15722 D55 2.96556 0.00058 0.00000 0.10128 0.10004 3.06560 D56 -1.42591 0.00074 0.00000 0.10326 0.10291 -1.32300 D57 2.86290 0.00041 0.00000 0.08183 0.08195 2.94485 D58 0.78839 0.00061 0.00000 0.09682 0.09609 0.88448 D59 2.83019 0.00068 0.00000 0.10246 0.10202 2.93222 D60 0.83582 0.00035 0.00000 0.08103 0.08106 0.91688 D61 -1.23869 0.00055 0.00000 0.09603 0.09520 -1.14349 D62 0.24531 -0.00063 0.00000 -0.07652 -0.07862 0.16669 D63 2.24264 -0.00102 0.00000 -0.03659 -0.03774 2.20490 D64 -1.76855 -0.00036 0.00000 -0.11467 -0.11549 -1.88405 D65 1.28752 0.00012 0.00000 -0.04333 -0.04456 1.24297 D66 -2.99833 -0.00027 0.00000 -0.00340 -0.00368 -3.00201 D67 -0.72633 0.00039 0.00000 -0.08148 -0.08143 -0.80777 D68 -1.88820 0.00003 0.00000 -0.07864 -0.07986 -1.96806 D69 0.10913 -0.00036 0.00000 -0.03871 -0.03898 0.07015 D70 2.38112 0.00030 0.00000 -0.11679 -0.11673 2.26439 D71 -1.80885 0.00057 0.00000 -0.00659 -0.00528 -1.81414 D72 1.35730 0.00025 0.00000 -0.02476 -0.02375 1.33354 D73 -0.09068 0.00030 0.00000 0.02322 0.02320 -0.06748 D74 3.07547 -0.00002 0.00000 0.00505 0.00473 3.08020 D75 3.01862 0.00024 0.00000 -0.01016 -0.01018 3.00844 D76 -0.09841 -0.00008 0.00000 -0.02833 -0.02865 -0.12706 D77 2.05785 -0.00029 0.00000 0.05960 0.05885 2.11670 D78 -1.06440 -0.00040 0.00000 0.05997 0.05942 -1.00498 D79 -0.09423 0.00043 0.00000 0.04289 0.04337 -0.05086 D80 3.06670 0.00032 0.00000 0.04326 0.04394 3.11064 D81 -2.39330 -0.00035 0.00000 0.11628 0.11524 -2.27806 D82 0.76763 -0.00046 0.00000 0.11665 0.11581 0.88344 D83 0.04111 -0.00027 0.00000 -0.02914 -0.02980 0.01131 D84 -3.11666 -0.00018 0.00000 -0.02960 -0.03044 3.13609 D85 0.02733 0.00003 0.00000 0.00551 0.00577 0.03311 D86 -3.13249 0.00026 0.00000 0.01900 0.01948 -3.11300 Item Value Threshold Converged? Maximum Force 0.005075 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.300069 0.001800 NO RMS Displacement 0.067290 0.001200 NO Predicted change in Energy=-2.997907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484573 0.439756 -1.090943 2 6 0 2.148942 -0.804513 -1.039185 3 6 0 2.476320 -1.373626 0.157633 4 6 0 2.253030 -0.699763 1.452582 5 6 0 1.953635 0.779670 1.312467 6 6 0 1.088472 1.098903 0.108647 7 1 0 2.927404 -2.379335 0.198582 8 1 0 2.370257 -1.324588 -1.986192 9 1 0 1.183673 0.858230 -2.065810 10 1 0 1.392321 -1.215331 1.968642 11 1 0 3.150660 -0.838247 2.115491 12 1 0 1.465726 1.150537 2.251378 13 1 0 2.918622 1.344989 1.197018 14 1 0 0.982045 2.212132 -0.023528 15 6 0 -0.812147 -0.715376 0.466129 16 6 0 -0.488927 0.675511 0.481665 17 6 0 -1.362683 1.266463 -0.623219 18 8 0 -2.069378 0.257297 -1.253227 19 1 0 -0.499737 -1.471927 1.174393 20 1 0 -0.591825 1.202230 1.463138 21 6 0 -1.727683 -0.984764 -0.618280 22 8 0 -2.271518 -1.962646 -1.114105 23 8 0 -1.510517 2.412875 -1.023384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411478 0.000000 3 C 2.414717 1.365079 0.000000 4 C 2.891115 2.496139 1.476767 0.000000 5 C 2.472233 2.842191 2.498705 1.515913 0.000000 6 C 1.424917 2.462744 2.835828 2.529339 1.516443 7 H 3.419343 2.148985 1.102998 2.201876 3.488306 8 H 2.167675 1.102851 2.147008 3.497044 3.934797 9 H 1.102736 2.179545 3.405263 3.993738 3.465799 10 H 3.479782 3.128622 2.116569 1.128251 2.173861 11 H 3.832800 3.310069 2.138825 1.124440 2.166881 12 H 3.417115 3.888034 3.431686 2.163685 1.121228 13 H 2.847931 3.195836 2.943946 2.165487 1.124328 14 H 2.129137 3.390185 3.888874 3.503346 2.186508 15 C 3.005615 3.322945 3.367860 3.220038 3.255917 16 C 2.534438 3.385529 3.618929 3.217512 2.582090 17 C 3.001512 4.097985 4.724166 4.609596 3.870635 18 O 3.562330 4.355167 5.031283 5.188504 4.800031 19 H 3.567038 3.515803 3.146487 2.872517 3.332835 20 H 3.378776 4.219058 4.213419 3.422118 2.584691 21 C 3.545597 3.903572 4.292657 4.496195 4.515874 22 O 4.458732 4.570268 4.950377 5.352970 5.591106 23 O 3.587245 4.872728 5.623812 5.475692 4.485967 6 7 8 9 10 6 C 0.000000 7 H 3.935467 0.000000 8 H 3.450309 2.489205 0.000000 9 H 2.189806 4.318552 2.485763 0.000000 10 H 2.984558 2.616199 4.075416 4.540924 0.000000 11 H 3.468802 2.469683 4.203494 4.922433 1.804304 12 H 2.176300 4.337104 4.990132 4.336255 2.383833 13 H 2.143492 3.855845 4.190486 3.727335 3.079000 14 H 1.126088 4.991525 4.276397 2.458581 3.985545 15 C 2.651745 4.101778 4.063584 3.587512 2.714255 16 C 1.675288 4.591681 4.273833 3.052966 3.053765 17 C 2.563565 5.689644 4.744057 2.954936 4.524057 18 O 3.540483 5.833302 4.769692 3.406428 4.953023 19 H 3.204276 3.677076 4.271753 4.331560 2.067984 20 H 2.160722 5.178000 5.201598 3.965375 3.168118 21 C 3.577824 4.927670 4.333564 3.737374 4.059526 22 O 4.707201 5.378249 4.765892 4.560858 4.846187 23 O 3.124541 6.644819 5.473211 3.280584 5.526533 11 12 13 14 15 11 H 0.000000 12 H 2.610121 0.000000 13 H 2.379906 1.805656 0.000000 14 H 4.310812 2.556585 2.447856 0.000000 15 C 4.294104 3.443464 4.324111 3.468312 0.000000 16 C 4.267018 2.679216 3.545606 2.186363 1.428033 17 C 5.683362 4.034432 4.652849 2.598397 2.327543 18 O 6.308508 5.057380 5.662766 3.826842 2.341561 19 H 3.822646 3.449675 4.429527 4.147648 1.082408 20 H 4.312228 2.203976 3.523413 2.388963 2.172506 21 C 5.594033 4.795029 5.505562 4.232789 1.444548 22 O 6.410506 5.914844 6.574138 5.404054 2.486481 23 O 6.492218 4.601693 5.068317 2.693116 3.534448 16 17 18 19 20 16 C 0.000000 17 C 1.527561 0.000000 18 O 2.383816 1.383743 0.000000 19 H 2.256430 3.387457 3.368579 0.000000 20 H 1.118621 2.225138 3.233373 2.691277 0.000000 21 C 2.345402 2.280630 1.436185 2.226848 3.225744 22 O 3.561458 3.390294 2.233464 2.935513 4.413615 23 O 2.515403 1.223212 2.238677 4.576416 2.914180 21 22 23 21 C 0.000000 22 O 1.223868 0.000000 23 O 3.428589 4.442132 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928406 -0.444850 -1.345872 2 6 0 -1.712747 0.723163 -1.459119 3 6 0 -2.488600 1.148470 -0.419597 4 6 0 -2.636970 0.382949 0.834519 5 6 0 -2.136186 -1.043770 0.726446 6 6 0 -0.884947 -1.171210 -0.120760 7 1 0 -3.042008 2.100523 -0.482349 8 1 0 -1.661652 1.304703 -2.394790 9 1 0 -0.269755 -0.743419 -2.178375 10 1 0 -2.067319 0.926360 1.642697 11 1 0 -3.715101 0.377402 1.153846 12 1 0 -1.953040 -1.452106 1.754488 13 1 0 -2.932343 -1.682561 0.255072 14 1 0 -0.610152 -2.253269 -0.268113 15 6 0 0.556950 0.770048 0.967451 16 6 0 0.413251 -0.640284 0.795421 17 6 0 1.671132 -1.045374 0.029209 18 8 0 2.424913 0.077628 -0.263068 19 1 0 -0.062392 1.427057 1.564411 20 1 0 0.240703 -1.242438 1.722216 21 6 0 1.745840 1.220046 0.281329 22 8 0 2.305957 2.284840 0.056974 23 8 0 2.078776 -2.132140 -0.356814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3052513 0.6790903 0.5553036 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.3326919997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999651 0.026122 0.003597 0.001627 Ang= 3.03 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) = -0.336264418387E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 0.001186457 -0.001586461 -0.000660885 2 6 0.000071185 0.001073345 0.000327519 3 6 -0.002007774 -0.000191419 -0.001739650 4 6 0.000493971 -0.000367930 0.000698369 5 6 -0.000519601 0.000434747 -0.000272338 6 6 -0.002712227 0.000488656 0.001341984 7 1 -0.000215418 0.000044226 -0.000142877 8 1 -0.000320809 -0.000071687 0.000075377 9 1 0.000378734 0.000134300 0.000060444 10 1 0.000514501 -0.000200990 0.000442646 11 1 0.000374121 0.000036111 -0.000401070 12 1 -0.000336181 0.000085299 -0.000162139 13 1 0.000102651 -0.000043919 0.000296217 14 1 -0.000306642 -0.000392745 0.000188831 15 6 0.000031614 -0.000934194 0.000495646 16 6 0.002757384 0.002590476 0.000346680 17 6 0.000243244 -0.001332414 -0.000077104 18 8 0.000221888 0.000066571 -0.000790563 19 1 -0.000569735 -0.000107196 0.000451975 20 1 -0.000111815 0.000040634 -0.000523935 21 6 0.001226192 -0.000122695 -0.000457191 22 8 -0.000095667 0.000877144 0.000405216 23 8 -0.000406075 -0.000519858 0.000096850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002757384 RMS 0.000827200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002383621 RMS 0.000404037 Search for a saddle point. Step number 93 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 92 93 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00947 0.00051 0.00206 0.00325 0.00851 Eigenvalues --- 0.01067 0.01493 0.01639 0.01790 0.01970 Eigenvalues --- 0.02557 0.02584 0.03100 0.03147 0.03314 Eigenvalues --- 0.03650 0.03787 0.03959 0.04082 0.04170 Eigenvalues --- 0.04536 0.04842 0.05305 0.05568 0.06027 Eigenvalues --- 0.06449 0.06742 0.06816 0.07333 0.08413 Eigenvalues --- 0.09608 0.09822 0.10111 0.11074 0.12493 Eigenvalues --- 0.13109 0.14346 0.15140 0.20781 0.22753 Eigenvalues --- 0.25684 0.27841 0.29818 0.31151 0.34352 Eigenvalues --- 0.35654 0.37783 0.38433 0.39597 0.39624 Eigenvalues --- 0.39674 0.40177 0.40238 0.40678 0.41493 Eigenvalues --- 0.43302 0.44209 0.45901 0.51921 0.58233 Eigenvalues --- 0.63079 0.93229 0.94538 Eigenvectors required to have negative eigenvalues: R16 R8 D82 D70 D81 1 -0.43432 -0.28897 0.27224 -0.26676 0.26637 D67 D68 D48 D64 A39 1 -0.21026 -0.15022 0.13900 -0.13500 0.13348 RFO step: Lambda0=1.475875095D-04 Lambda=-2.02983708D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.08792729 RMS(Int)= 0.00316429 Iteration 2 RMS(Cart)= 0.00419898 RMS(Int)= 0.00115711 Iteration 3 RMS(Cart)= 0.00000759 RMS(Int)= 0.00115710 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66731 -0.00121 0.00000 -0.00089 -0.00054 2.66676 R2 2.69270 0.00120 0.00000 -0.01070 -0.01106 2.68164 R3 2.08387 -0.00011 0.00000 -0.00050 -0.00050 2.08337 R4 2.57963 -0.00072 0.00000 -0.00239 -0.00168 2.57794 R5 2.08409 -0.00010 0.00000 -0.00040 -0.00040 2.08369 R6 2.79069 0.00080 0.00000 0.00187 0.00138 2.79206 R7 2.08436 -0.00013 0.00000 0.00079 0.00079 2.08515 R8 6.36433 -0.00108 0.00000 -0.19759 -0.19787 6.16647 R9 2.86466 0.00099 0.00000 0.00647 0.00638 2.87104 R10 2.13208 -0.00010 0.00000 -0.00304 -0.00304 2.12905 R11 2.12488 0.00006 0.00000 0.00164 0.00164 2.12652 R12 2.86566 -0.00004 0.00000 -0.00524 -0.00475 2.86091 R13 2.11881 0.00004 0.00000 -0.00002 -0.00002 2.11879 R14 2.12467 0.00004 0.00000 0.00122 0.00122 2.12590 R15 2.12800 -0.00038 0.00000 -0.00605 -0.00605 2.12195 R16 3.16584 -0.00238 0.00000 0.06243 0.06255 3.22838 R17 2.69859 0.00075 0.00000 -0.00907 -0.00935 2.68924 R18 2.04545 0.00021 0.00000 0.00139 0.00139 2.04685 R19 2.72980 -0.00047 0.00000 0.00821 0.00791 2.73771 R20 2.88667 -0.00014 0.00000 -0.00330 -0.00315 2.88352 R21 2.11389 -0.00043 0.00000 -0.00786 -0.00786 2.10602 R22 2.61489 -0.00041 0.00000 0.00397 0.00428 2.61918 R23 2.31154 -0.00047 0.00000 -0.00125 -0.00125 2.31029 R24 2.71400 -0.00042 0.00000 -0.00615 -0.00611 2.70788 R25 2.31277 -0.00082 0.00000 -0.00146 -0.00146 2.31131 A1 2.10338 0.00052 0.00000 -0.00560 -0.00647 2.09691 A2 2.08907 -0.00030 0.00000 0.00116 0.00153 2.09060 A3 2.08616 -0.00023 0.00000 0.00332 0.00371 2.08987 A4 2.10895 0.00011 0.00000 -0.00088 -0.00051 2.10844 A5 2.06994 -0.00010 0.00000 0.00043 0.00024 2.07018 A6 2.10379 -0.00001 0.00000 0.00040 0.00022 2.10401 A7 2.14396 0.00006 0.00000 0.00994 0.00861 2.15257 A8 2.10687 0.00005 0.00000 -0.00264 -0.00241 2.10446 A9 1.33322 -0.00007 0.00000 0.02872 0.02889 1.36212 A10 2.03235 -0.00011 0.00000 -0.00727 -0.00632 2.02604 A11 1.24808 0.00021 0.00000 0.02520 0.02440 1.27247 A12 2.18234 0.00005 0.00000 -0.04400 -0.04357 2.13877 A13 1.97593 -0.00003 0.00000 0.00689 0.00574 1.98167 A14 1.88380 -0.00002 0.00000 0.00326 0.00360 1.88740 A15 1.91778 -0.00013 0.00000 -0.00816 -0.00787 1.90991 A16 1.91514 -0.00001 0.00000 0.00494 0.00493 1.92006 A17 1.90959 0.00024 0.00000 -0.00187 -0.00122 1.90837 A18 1.85778 -0.00007 0.00000 -0.00573 -0.00589 1.85188 A19 1.97306 -0.00021 0.00000 0.01086 0.01022 1.98328 A20 1.90853 0.00026 0.00000 0.00070 0.00078 1.90931 A21 1.90783 -0.00010 0.00000 -0.00575 -0.00544 1.90238 A22 1.92502 -0.00001 0.00000 -0.00286 -0.00274 1.92228 A23 1.87791 0.00008 0.00000 -0.00443 -0.00419 1.87372 A24 1.86833 -0.00003 0.00000 0.00085 0.00074 1.86907 A25 1.99581 -0.00043 0.00000 0.01358 0.01314 2.00896 A26 1.96575 0.00014 0.00000 0.01275 0.01260 1.97835 A27 1.90952 -0.00011 0.00000 -0.02430 -0.02434 1.88517 A28 1.93393 0.00018 0.00000 0.01247 0.01210 1.94603 A29 1.88307 0.00049 0.00000 -0.00974 -0.01009 1.87299 A30 1.75889 -0.00022 0.00000 -0.01006 -0.00949 1.74940 A31 1.54115 -0.00004 0.00000 0.04370 0.04264 1.58379 A32 1.20414 0.00077 0.00000 0.10379 0.10794 1.31209 A33 2.11021 -0.00092 0.00000 -0.14829 -0.14908 1.96113 A34 2.22474 0.00031 0.00000 -0.00116 -0.00858 2.21617 A35 1.91055 -0.00007 0.00000 -0.00387 -0.00295 1.90760 A36 2.14574 -0.00023 0.00000 0.00285 0.00876 2.15450 A37 2.04524 0.00018 0.00000 -0.01342 -0.01502 2.03022 A38 1.85433 0.00005 0.00000 -0.02888 -0.02762 1.82671 A39 1.73450 0.00005 0.00000 -0.01524 -0.01495 1.71954 A40 1.81261 -0.00062 0.00000 0.00336 0.00249 1.81510 A41 2.03459 0.00005 0.00000 0.02107 0.02120 2.05579 A42 1.98214 0.00036 0.00000 0.02993 0.02941 2.01156 A43 1.91697 0.00064 0.00000 -0.00089 -0.00083 1.91613 A44 2.30275 0.00011 0.00000 0.00506 0.00503 2.30778 A45 2.06331 -0.00075 0.00000 -0.00417 -0.00420 2.05911 A46 1.88381 -0.00039 0.00000 -0.00224 -0.00227 1.88154 A47 1.89800 0.00042 0.00000 0.00171 0.00109 1.89909 A48 2.39611 0.00012 0.00000 -0.00386 -0.00357 2.39254 A49 1.98906 -0.00055 0.00000 0.00211 0.00240 1.99146 D1 -0.04942 -0.00023 0.00000 -0.03913 -0.03918 -0.08860 D2 3.05848 -0.00031 0.00000 -0.04070 -0.04102 3.01746 D3 -3.08789 -0.00009 0.00000 -0.02666 -0.02642 -3.11431 D4 0.02001 -0.00017 0.00000 -0.02823 -0.02826 -0.00825 D5 0.48976 0.00038 0.00000 0.03074 0.03073 0.52049 D6 2.71798 0.00038 0.00000 0.07154 0.07185 2.78983 D7 -1.62438 0.00012 0.00000 0.05205 0.05284 -1.57153 D8 -2.75479 0.00024 0.00000 0.01816 0.01785 -2.73694 D9 -0.52656 0.00024 0.00000 0.05896 0.05897 -0.46759 D10 1.41426 -0.00002 0.00000 0.03948 0.03996 1.45423 D11 -0.07831 -0.00018 0.00000 -0.01762 -0.01774 -0.09605 D12 3.06159 0.00003 0.00000 0.00108 0.00096 3.06255 D13 0.91649 0.00001 0.00000 0.03687 0.03596 0.95245 D14 3.09763 -0.00009 0.00000 -0.01601 -0.01586 3.08177 D15 -0.04565 0.00011 0.00000 0.00269 0.00283 -0.04282 D16 -2.19075 0.00009 0.00000 0.03847 0.03784 -2.15292 D17 -0.24552 0.00043 0.00000 0.07917 0.07950 -0.16602 D18 1.87783 0.00039 0.00000 0.09215 0.09208 1.96991 D19 -2.38630 0.00023 0.00000 0.08279 0.08290 -2.30340 D20 2.89770 0.00023 0.00000 0.06121 0.06157 2.95927 D21 -1.26213 0.00020 0.00000 0.07419 0.07415 -1.18798 D22 0.75692 0.00004 0.00000 0.06484 0.06497 0.82189 D23 -1.27973 0.00037 0.00000 0.02215 0.02279 -1.25694 D24 0.84362 0.00034 0.00000 0.03513 0.03537 0.87899 D25 2.86267 0.00018 0.00000 0.02578 0.02619 2.88886 D26 -1.20310 0.00028 0.00000 0.06946 0.07123 -1.13187 D27 2.78406 0.00019 0.00000 0.13380 0.12923 2.91329 D28 0.74759 -0.00002 0.00000 0.06183 0.06253 0.81012 D29 1.10099 0.00027 0.00000 0.04666 0.04918 1.15016 D30 -1.19505 0.00018 0.00000 0.11100 0.10718 -1.08787 D31 3.05168 -0.00003 0.00000 0.03903 0.04048 3.09215 D32 3.01767 0.00026 0.00000 0.05802 0.06027 3.07794 D33 0.72164 0.00017 0.00000 0.12235 0.11827 0.83992 D34 -1.31482 -0.00004 0.00000 0.05038 0.05157 -1.26325 D35 0.65999 -0.00030 0.00000 -0.08661 -0.08658 0.57341 D36 2.81189 -0.00026 0.00000 -0.08220 -0.08233 2.72956 D37 -1.43116 -0.00020 0.00000 -0.08406 -0.08410 -1.51526 D38 -1.44567 -0.00025 0.00000 -0.09891 -0.09867 -1.54434 D39 0.70622 -0.00021 0.00000 -0.09449 -0.09442 0.61180 D40 2.74635 -0.00015 0.00000 -0.09636 -0.09619 2.65017 D41 2.80531 -0.00031 0.00000 -0.09374 -0.09366 2.71165 D42 -1.32598 -0.00027 0.00000 -0.08933 -0.08941 -1.41539 D43 0.71415 -0.00021 0.00000 -0.09119 -0.09118 0.62297 D44 -0.79011 0.00018 0.00000 0.03180 0.03195 -0.75817 D45 -3.03448 0.00019 0.00000 -0.00839 -0.00866 -3.04314 D46 1.33855 0.00011 0.00000 0.00249 0.00201 1.34056 D47 -2.93287 -0.00001 0.00000 0.02528 0.02565 -2.90722 D48 1.10595 0.00001 0.00000 -0.01492 -0.01496 1.09099 D49 -0.80420 -0.00007 0.00000 -0.00404 -0.00430 -0.80850 D50 1.31813 -0.00002 0.00000 0.02834 0.02860 1.34673 D51 -0.92624 0.00000 0.00000 -0.01186 -0.01201 -0.93825 D52 -2.83639 -0.00008 0.00000 -0.00098 -0.00134 -2.83773 D53 0.85811 -0.00009 0.00000 0.09253 0.09207 0.95019 D54 -1.15722 0.00055 0.00000 0.11635 0.11592 -1.04130 D55 3.06560 0.00012 0.00000 0.09979 0.09899 -3.11860 D56 -1.32300 0.00019 0.00000 0.09765 0.09749 -1.22551 D57 2.94485 0.00083 0.00000 0.12147 0.12134 3.06619 D58 0.88448 0.00040 0.00000 0.10491 0.10441 0.98889 D59 2.93222 -0.00009 0.00000 0.09194 0.09196 3.02418 D60 0.91688 0.00055 0.00000 0.11576 0.11581 1.03269 D61 -1.14349 0.00011 0.00000 0.09920 0.09888 -1.04461 D62 0.16669 -0.00049 0.00000 -0.07523 -0.07719 0.08949 D63 2.20490 -0.00077 0.00000 -0.11602 -0.11735 2.08755 D64 -1.88405 -0.00076 0.00000 -0.06046 -0.06134 -1.94539 D65 1.24297 0.00035 0.00000 0.10280 0.10162 1.34459 D66 -3.00201 0.00008 0.00000 0.06201 0.06147 -2.94054 D67 -0.80777 0.00009 0.00000 0.11756 0.11747 -0.69030 D68 -1.96806 0.00053 0.00000 0.06779 0.06679 -1.90127 D69 0.07015 0.00025 0.00000 0.02700 0.02664 0.09679 D70 2.26439 0.00026 0.00000 0.08256 0.08264 2.34703 D71 -1.81414 0.00035 0.00000 0.00382 0.00355 -1.81058 D72 1.33354 0.00048 0.00000 0.01423 0.01412 1.34766 D73 -0.06748 -0.00017 0.00000 -0.01295 -0.01267 -0.08016 D74 3.08020 -0.00005 0.00000 -0.00253 -0.00211 3.07809 D75 3.00844 0.00001 0.00000 -0.04622 -0.04682 2.96163 D76 -0.12706 0.00014 0.00000 -0.03581 -0.03625 -0.16331 D77 2.11670 -0.00039 0.00000 -0.06149 -0.06225 2.05445 D78 -1.00498 -0.00025 0.00000 -0.06157 -0.06209 -1.06707 D79 -0.05086 -0.00030 0.00000 -0.03342 -0.03308 -0.08395 D80 3.11064 -0.00017 0.00000 -0.03351 -0.03292 3.07772 D81 -2.27806 -0.00014 0.00000 -0.08202 -0.08273 -2.36079 D82 0.88344 0.00000 0.00000 -0.08210 -0.08256 0.80088 D83 0.01131 0.00023 0.00000 0.02609 0.02583 0.03714 D84 3.13609 0.00012 0.00000 0.02627 0.02581 -3.12129 D85 0.03311 -0.00003 0.00000 -0.00896 -0.00900 0.02411 D86 -3.11300 -0.00012 0.00000 -0.01672 -0.01690 -3.12991 Item Value Threshold Converged? Maximum Force 0.002384 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.383172 0.001800 NO RMS Displacement 0.088883 0.001200 NO Predicted change in Energy=-1.376469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468317 0.511949 -1.078279 2 6 0 2.048257 -0.774494 -1.064401 3 6 0 2.364482 -1.385590 0.113552 4 6 0 2.242484 -0.724762 1.429385 5 6 0 1.952958 0.763778 1.336346 6 6 0 1.106887 1.143879 0.139824 7 1 0 2.748460 -2.419987 0.123886 8 1 0 2.209879 -1.291241 -2.024955 9 1 0 1.195712 0.979404 -2.038810 10 1 0 1.424493 -1.241284 2.006812 11 1 0 3.188449 -0.884399 2.017588 12 1 0 1.459414 1.106973 2.282792 13 1 0 2.926147 1.321463 1.249971 14 1 0 0.999963 2.257940 0.048638 15 6 0 -0.792452 -0.680729 0.543800 16 6 0 -0.506395 0.712631 0.500285 17 6 0 -1.316564 1.218754 -0.689598 18 8 0 -1.922006 0.150955 -1.333235 19 1 0 -0.551142 -1.370712 1.343109 20 1 0 -0.627408 1.297509 1.441185 21 6 0 -1.598988 -1.039998 -0.604787 22 8 0 -2.068752 -2.062094 -1.084996 23 8 0 -1.490929 2.338529 -1.148221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411190 0.000000 3 C 2.413343 1.364188 0.000000 4 C 2.901236 2.501832 1.477495 0.000000 5 C 2.475623 2.852884 2.506862 1.519287 0.000000 6 C 1.419064 2.452853 2.824968 2.538577 1.513928 7 H 3.417633 2.147081 1.103415 2.198665 3.498463 8 H 2.167395 1.102640 2.146163 3.500633 3.948095 9 H 1.102473 2.180015 3.404685 4.003535 3.465774 10 H 3.548737 3.168489 2.118687 1.126644 2.179237 11 H 3.806971 3.287973 2.134353 1.125306 2.169566 12 H 3.413346 3.884630 3.426020 2.167200 1.121217 13 H 2.863796 3.243461 2.989155 2.164861 1.124976 14 H 2.130208 3.396091 3.891200 3.513807 2.190642 15 C 3.027325 3.265689 3.263153 3.161809 3.201875 16 C 2.536066 3.344552 3.576874 3.238158 2.598082 17 C 2.899347 3.928808 4.580148 4.575388 3.873142 18 O 3.419007 4.085549 4.777880 5.073651 4.745267 19 H 3.672294 3.592833 3.164315 2.868631 3.290381 20 H 3.369996 4.210741 4.232379 3.510841 2.637072 21 C 3.470029 3.685666 4.042838 4.358227 4.431470 22 O 4.374540 4.313711 4.641954 5.166946 5.479288 23 O 3.478279 4.714210 5.506843 5.474138 4.529158 6 7 8 9 10 6 C 0.000000 7 H 3.923794 0.000000 8 H 3.439865 2.486293 0.000000 9 H 2.186638 4.317886 2.486877 0.000000 10 H 3.045574 2.586048 4.107855 4.620698 0.000000 11 H 3.460175 2.477444 4.179147 4.888673 1.799729 12 H 2.172084 4.331508 4.987115 4.331519 2.364676 13 H 2.138614 3.911277 4.250224 3.731955 3.065199 14 H 1.122889 4.994588 4.284901 2.455690 4.032275 15 C 2.664560 3.967292 3.998151 3.657692 2.714676 16 C 1.708387 4.533107 4.215506 3.068442 3.133007 17 C 2.562550 5.516033 4.529796 2.861676 4.564625 18 O 3.511409 5.526861 4.430674 3.302170 4.928823 19 H 3.243474 3.670812 4.355847 4.473468 2.088154 20 H 2.173689 5.191488 5.173582 3.941487 3.312960 21 C 3.556055 4.619052 4.072772 3.734268 4.000300 22 O 4.675803 4.979460 4.447968 4.562586 4.736641 23 O 3.136064 6.498781 5.257363 3.139810 5.591867 11 12 13 14 15 11 H 0.000000 12 H 2.650558 0.000000 13 H 2.350291 1.806663 0.000000 14 H 4.305871 2.554851 2.455682 0.000000 15 C 4.249835 3.360189 4.281989 3.477602 0.000000 16 C 4.301695 2.682768 3.565817 2.204785 1.423087 17 C 5.661029 4.068618 4.666163 2.644088 2.324650 18 O 6.198122 5.042184 5.616727 3.858350 2.343257 19 H 3.830922 3.326299 4.398639 4.153155 1.083144 20 H 4.433253 2.258193 3.558777 2.347328 2.178524 21 C 5.460825 4.722438 5.430789 4.249460 1.448733 22 O 6.217005 5.816609 6.469122 5.418933 2.487988 23 O 6.504320 4.689681 5.127992 2.764690 3.530825 16 17 18 19 20 16 C 0.000000 17 C 1.525895 0.000000 18 O 2.383533 1.386009 0.000000 19 H 2.247815 3.379807 3.370097 0.000000 20 H 1.114459 2.240842 3.269247 2.671112 0.000000 21 C 2.342361 2.277919 1.432950 2.236437 3.254828 22 O 3.557130 3.389113 2.231758 2.945648 4.443646 23 O 2.516033 1.222553 2.237306 4.566004 2.921372 21 22 23 21 C 0.000000 22 O 1.223094 0.000000 23 O 3.423659 4.438846 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.849491 -0.548881 -1.331406 2 6 0 -1.532514 0.675381 -1.493024 3 6 0 -2.325027 1.169770 -0.498785 4 6 0 -2.622757 0.430651 0.745422 5 6 0 -2.156450 -1.015060 0.718775 6 6 0 -0.893408 -1.230613 -0.087599 7 1 0 -2.797894 2.161697 -0.598801 8 1 0 -1.385981 1.242470 -2.427236 9 1 0 -0.193053 -0.920039 -2.135630 10 1 0 -2.136763 0.976773 1.602677 11 1 0 -3.730101 0.461500 0.943291 12 1 0 -2.010504 -1.378643 1.769316 13 1 0 -2.961649 -1.651143 0.257662 14 1 0 -0.637852 -2.321041 -0.168460 15 6 0 0.510079 0.725310 1.054533 16 6 0 0.416144 -0.681596 0.862263 17 6 0 1.657543 -1.026058 0.044564 18 8 0 2.334949 0.135398 -0.291834 19 1 0 -0.082847 1.331838 1.728153 20 1 0 0.246876 -1.318643 1.760893 21 6 0 1.637161 1.237190 0.301876 22 8 0 2.134283 2.329295 0.064946 23 8 0 2.111030 -2.089859 -0.352059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2813528 0.7155280 0.5795864 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.5459759390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.006664 0.011001 -0.004095 Ang= 1.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.348447979215E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 0.000109516 -0.001334500 -0.000603325 2 6 0.001413322 0.000097496 0.000347515 3 6 -0.002169987 -0.000288215 -0.001143845 4 6 0.000212594 0.001471036 -0.000099230 5 6 -0.000218499 -0.000984138 -0.000273849 6 6 -0.000757614 0.000347457 0.001943571 7 1 -0.000573961 0.000018712 -0.000145246 8 1 -0.000160322 -0.000097993 -0.000053638 9 1 0.000116429 0.000036795 -0.000049122 10 1 -0.000032859 -0.000097566 0.000299648 11 1 0.000272123 0.000415046 -0.000511856 12 1 -0.000281407 -0.000124650 -0.000167185 13 1 -0.000159683 0.000035774 0.000368799 14 1 -0.000212514 -0.000123498 0.000474073 15 6 0.000935786 0.000212945 0.000493862 16 6 0.001055864 0.001552165 -0.001209299 17 6 0.000364190 -0.000132767 0.000456251 18 8 0.000512508 0.000302510 -0.000107925 19 1 -0.000234715 -0.000872663 -0.000624008 20 1 -0.000423188 0.000415655 -0.000408494 21 6 0.000580248 -0.000919341 0.001337134 22 8 -0.000038597 -0.000074674 -0.000159216 23 8 -0.000309233 0.000144415 -0.000164615 ------------------------------------------------------------------- Cartesian Forces: Max 0.002169987 RMS 0.000675656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001411470 RMS 0.000342384 Search for a saddle point. Step number 94 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 93 94 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00927 0.00054 0.00221 0.00340 0.00862 Eigenvalues --- 0.01069 0.01489 0.01637 0.01804 0.01963 Eigenvalues --- 0.02572 0.02617 0.03107 0.03146 0.03324 Eigenvalues --- 0.03673 0.03783 0.03963 0.04049 0.04158 Eigenvalues --- 0.04532 0.04791 0.05232 0.05569 0.06021 Eigenvalues --- 0.06441 0.06745 0.06831 0.07364 0.08426 Eigenvalues --- 0.09609 0.09813 0.10119 0.11074 0.12433 Eigenvalues --- 0.13096 0.14394 0.15209 0.20776 0.22717 Eigenvalues --- 0.25646 0.27821 0.29889 0.31151 0.34458 Eigenvalues --- 0.35690 0.37775 0.38424 0.39599 0.39627 Eigenvalues --- 0.39674 0.40188 0.40212 0.40680 0.41509 Eigenvalues --- 0.43312 0.44252 0.45925 0.51985 0.58299 Eigenvalues --- 0.63228 0.93226 0.94537 Eigenvectors required to have negative eigenvalues: R16 R8 D82 D81 D70 1 0.42552 0.32699 -0.26158 -0.25726 0.25692 D67 D64 D68 D48 D51 1 0.19239 0.14950 0.14285 -0.13828 -0.13098 RFO step: Lambda0=1.959942956D-04 Lambda=-1.39930614D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.705 Iteration 1 RMS(Cart)= 0.07631364 RMS(Int)= 0.00236749 Iteration 2 RMS(Cart)= 0.00334436 RMS(Int)= 0.00063738 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00063737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66676 -0.00030 0.00000 0.00831 0.00891 2.67567 R2 2.68164 0.00141 0.00000 -0.01500 -0.01486 2.66678 R3 2.08337 0.00003 0.00000 -0.00023 -0.00023 2.08314 R4 2.57794 -0.00104 0.00000 -0.00265 -0.00220 2.57574 R5 2.08369 0.00007 0.00000 -0.00047 -0.00047 2.08322 R6 2.79206 0.00066 0.00000 0.00207 0.00143 2.79349 R7 2.08515 -0.00022 0.00000 -0.00060 -0.00060 2.08455 R8 6.16647 -0.00139 0.00000 -0.20712 -0.20724 5.95923 R9 2.87104 -0.00084 0.00000 -0.00395 -0.00455 2.86648 R10 2.12905 0.00022 0.00000 -0.00056 -0.00056 2.12848 R11 2.12652 -0.00010 0.00000 0.00039 0.00039 2.12691 R12 2.86091 -0.00070 0.00000 -0.01002 -0.00982 2.85109 R13 2.11879 -0.00006 0.00000 0.00007 0.00007 2.11886 R14 2.12590 -0.00015 0.00000 0.00121 0.00121 2.12710 R15 2.12195 -0.00014 0.00000 -0.00888 -0.00888 2.11307 R16 3.22838 -0.00135 0.00000 0.10384 0.10397 3.33235 R17 2.68924 0.00089 0.00000 -0.02379 -0.02405 2.66519 R18 2.04685 0.00004 0.00000 0.00293 0.00293 2.04978 R19 2.73771 -0.00111 0.00000 0.00715 0.00662 2.74433 R20 2.88352 -0.00050 0.00000 -0.00896 -0.00859 2.87494 R21 2.10602 -0.00008 0.00000 -0.00933 -0.00933 2.09669 R22 2.61918 -0.00001 0.00000 0.00656 0.00706 2.62624 R23 2.31029 0.00024 0.00000 -0.00083 -0.00083 2.30946 R24 2.70788 0.00042 0.00000 -0.00038 -0.00042 2.70746 R25 2.31131 0.00014 0.00000 -0.00177 -0.00177 2.30954 A1 2.09691 0.00036 0.00000 -0.00350 -0.00392 2.09299 A2 2.09060 -0.00022 0.00000 -0.00186 -0.00170 2.08890 A3 2.08987 -0.00014 0.00000 0.00477 0.00497 2.09484 A4 2.10844 -0.00031 0.00000 -0.00426 -0.00423 2.10421 A5 2.07018 0.00014 0.00000 -0.00008 -0.00010 2.07008 A6 2.10401 0.00016 0.00000 0.00442 0.00440 2.10841 A7 2.15257 -0.00009 0.00000 0.00356 0.00289 2.15547 A8 2.10446 -0.00017 0.00000 0.00294 0.00344 2.10790 A9 1.36212 0.00045 0.00000 0.02233 0.02210 1.38421 A10 2.02604 0.00026 0.00000 -0.00661 -0.00646 2.01958 A11 1.27247 -0.00029 0.00000 0.01070 0.01024 1.28272 A12 2.13877 -0.00016 0.00000 -0.03152 -0.03100 2.10777 A13 1.98167 0.00059 0.00000 0.00925 0.00890 1.99057 A14 1.88740 -0.00014 0.00000 -0.00149 -0.00135 1.88604 A15 1.90991 -0.00020 0.00000 -0.00387 -0.00380 1.90611 A16 1.92006 -0.00026 0.00000 -0.00083 -0.00104 1.91902 A17 1.90837 -0.00023 0.00000 -0.00314 -0.00273 1.90563 A18 1.85188 0.00022 0.00000 -0.00055 -0.00061 1.85127 A19 1.98328 -0.00017 0.00000 0.00603 0.00588 1.98917 A20 1.90931 0.00018 0.00000 0.00099 0.00081 1.91013 A21 1.90238 -0.00006 0.00000 -0.00082 -0.00055 1.90183 A22 1.92228 -0.00002 0.00000 0.00010 0.00011 1.92239 A23 1.87372 0.00010 0.00000 -0.00512 -0.00506 1.86866 A24 1.86907 -0.00004 0.00000 -0.00174 -0.00176 1.86730 A25 2.00896 -0.00032 0.00000 0.01533 0.01469 2.02365 A26 1.97835 0.00027 0.00000 0.03264 0.03181 2.01015 A27 1.88517 -0.00002 0.00000 -0.03008 -0.03039 1.85478 A28 1.94603 0.00010 0.00000 0.01659 0.01507 1.96111 A29 1.87299 0.00028 0.00000 -0.01736 -0.01745 1.85554 A30 1.74940 -0.00030 0.00000 -0.02967 -0.02866 1.72074 A31 1.58379 0.00023 0.00000 0.05846 0.05802 1.64181 A32 1.31209 0.00029 0.00000 0.04421 0.04383 1.35591 A33 1.96113 -0.00060 0.00000 -0.12595 -0.12656 1.83457 A34 2.21617 0.00046 0.00000 0.01876 0.01645 2.23262 A35 1.90760 0.00017 0.00000 0.00624 0.00800 1.91560 A36 2.15450 -0.00062 0.00000 -0.02358 -0.02316 2.13135 A37 2.03022 -0.00030 0.00000 -0.03410 -0.03535 1.99487 A38 1.82671 0.00024 0.00000 -0.01034 -0.00909 1.81762 A39 1.71954 0.00008 0.00000 -0.03146 -0.03081 1.68874 A40 1.81510 0.00004 0.00000 0.00455 0.00306 1.81815 A41 2.05579 0.00006 0.00000 0.03782 0.03750 2.09329 A42 2.01156 -0.00012 0.00000 0.02655 0.02542 2.03698 A43 1.91613 -0.00035 0.00000 -0.00464 -0.00431 1.91183 A44 2.30778 0.00046 0.00000 0.00933 0.00915 2.31694 A45 2.05911 -0.00010 0.00000 -0.00458 -0.00476 2.05435 A46 1.88154 0.00042 0.00000 0.00157 0.00157 1.88311 A47 1.89909 -0.00029 0.00000 -0.00974 -0.01072 1.88837 A48 2.39254 0.00025 0.00000 0.00395 0.00444 2.39698 A49 1.99146 0.00004 0.00000 0.00580 0.00630 1.99776 D1 -0.08860 0.00002 0.00000 -0.03620 -0.03621 -0.12481 D2 3.01746 -0.00018 0.00000 -0.03352 -0.03378 2.98368 D3 -3.11431 0.00004 0.00000 -0.03058 -0.03032 3.13856 D4 -0.00825 -0.00016 0.00000 -0.02791 -0.02788 -0.03613 D5 0.52049 0.00008 0.00000 0.01659 0.01650 0.53699 D6 2.78983 0.00018 0.00000 0.08733 0.08807 2.87790 D7 -1.57153 -0.00005 0.00000 0.05077 0.05132 -1.52021 D8 -2.73694 0.00005 0.00000 0.01054 0.01014 -2.72680 D9 -0.46759 0.00015 0.00000 0.08127 0.08170 -0.38589 D10 1.45423 -0.00008 0.00000 0.04472 0.04496 1.49918 D11 -0.09605 -0.00026 0.00000 0.00576 0.00573 -0.09032 D12 3.06255 -0.00015 0.00000 0.01373 0.01360 3.07616 D13 0.95245 -0.00020 0.00000 0.03764 0.03684 0.98930 D14 3.08177 -0.00006 0.00000 0.00312 0.00334 3.08511 D15 -0.04282 0.00005 0.00000 0.01110 0.01121 -0.03160 D16 -2.15292 0.00000 0.00000 0.03501 0.03445 -2.11847 D17 -0.16602 0.00036 0.00000 0.04472 0.04496 -0.12106 D18 1.96991 0.00031 0.00000 0.04873 0.04858 2.01850 D19 -2.30340 0.00040 0.00000 0.04522 0.04514 -2.25827 D20 2.95927 0.00025 0.00000 0.03715 0.03753 2.99680 D21 -1.18798 0.00020 0.00000 0.04116 0.04116 -1.14682 D22 0.82189 0.00029 0.00000 0.03766 0.03771 0.85960 D23 -1.25694 -0.00006 0.00000 0.00669 0.00752 -1.24942 D24 0.87899 -0.00011 0.00000 0.01070 0.01115 0.89014 D25 2.88886 -0.00002 0.00000 0.00720 0.00770 2.89656 D26 -1.13187 0.00011 0.00000 0.05578 0.05780 -1.07407 D27 2.91329 -0.00025 0.00000 0.06362 0.06253 2.97582 D28 0.81012 0.00029 0.00000 0.06679 0.06584 0.87597 D29 1.15016 -0.00011 0.00000 0.04101 0.04335 1.19351 D30 -1.08787 -0.00046 0.00000 0.04885 0.04808 -1.03979 D31 3.09215 0.00008 0.00000 0.05203 0.05139 -3.13964 D32 3.07794 0.00005 0.00000 0.04205 0.04417 3.12212 D33 0.83992 -0.00030 0.00000 0.04990 0.04890 0.88882 D34 -1.26325 0.00023 0.00000 0.05307 0.05222 -1.21103 D35 0.57341 -0.00014 0.00000 -0.06510 -0.06508 0.50833 D36 2.72956 -0.00015 0.00000 -0.05993 -0.06010 2.66946 D37 -1.51526 -0.00012 0.00000 -0.06192 -0.06207 -1.57733 D38 -1.54434 -0.00017 0.00000 -0.06897 -0.06875 -1.61309 D39 0.61180 -0.00018 0.00000 -0.06380 -0.06377 0.54804 D40 2.65017 -0.00016 0.00000 -0.06579 -0.06574 2.58443 D41 2.71165 -0.00016 0.00000 -0.06602 -0.06585 2.64580 D42 -1.41539 -0.00017 0.00000 -0.06085 -0.06086 -1.47625 D43 0.62297 -0.00015 0.00000 -0.06284 -0.06283 0.56014 D44 -0.75817 0.00029 0.00000 0.03463 0.03470 -0.72347 D45 -3.04314 0.00010 0.00000 -0.04261 -0.04303 -3.08617 D46 1.34056 0.00026 0.00000 -0.00651 -0.00724 1.33332 D47 -2.90722 0.00018 0.00000 0.02890 0.02926 -2.87796 D48 1.09099 0.00000 0.00000 -0.04834 -0.04847 1.04252 D49 -0.80850 0.00016 0.00000 -0.01224 -0.01268 -0.82117 D50 1.34673 0.00018 0.00000 0.03380 0.03414 1.38086 D51 -0.93825 0.00000 0.00000 -0.04344 -0.04359 -0.98184 D52 -2.83773 0.00016 0.00000 -0.00734 -0.00781 -2.84553 D53 0.95019 0.00017 0.00000 0.07586 0.07478 1.02496 D54 -1.04130 0.00012 0.00000 0.09442 0.09398 -0.94732 D55 -3.11860 0.00014 0.00000 0.08102 0.08078 -3.03782 D56 -1.22551 0.00040 0.00000 0.08603 0.08488 -1.14063 D57 3.06619 0.00035 0.00000 0.10458 0.10408 -3.11291 D58 0.98889 0.00037 0.00000 0.09119 0.09088 1.07977 D59 3.02418 0.00033 0.00000 0.08687 0.08624 3.11041 D60 1.03269 0.00027 0.00000 0.10543 0.10544 1.13813 D61 -1.04461 0.00030 0.00000 0.09203 0.09223 -0.95238 D62 0.08949 -0.00061 0.00000 -0.06734 -0.06861 0.02089 D63 2.08755 -0.00045 0.00000 -0.09401 -0.09470 1.99285 D64 -1.94539 -0.00052 0.00000 -0.02583 -0.02584 -1.97123 D65 1.34459 -0.00017 0.00000 0.03065 0.02982 1.37441 D66 -2.94054 0.00000 0.00000 0.00398 0.00373 -2.93681 D67 -0.69030 -0.00008 0.00000 0.07216 0.07258 -0.61771 D68 -1.90127 -0.00009 0.00000 0.04400 0.04323 -1.85804 D69 0.09679 0.00008 0.00000 0.01733 0.01714 0.11393 D70 2.34703 0.00000 0.00000 0.08551 0.08600 2.43303 D71 -1.81058 -0.00006 0.00000 -0.01953 -0.01806 -1.82864 D72 1.34766 -0.00015 0.00000 -0.02096 -0.01974 1.32792 D73 -0.08016 0.00003 0.00000 -0.00175 -0.00170 -0.08185 D74 3.07809 -0.00006 0.00000 -0.00318 -0.00338 3.07471 D75 2.96163 0.00019 0.00000 0.01401 0.01351 2.97513 D76 -0.16331 0.00010 0.00000 0.01258 0.01183 -0.15149 D77 2.05445 -0.00031 0.00000 -0.06858 -0.06936 1.98509 D78 -1.06707 -0.00021 0.00000 -0.07527 -0.07602 -1.14308 D79 -0.08395 -0.00009 0.00000 -0.02732 -0.02684 -0.11079 D80 3.07772 0.00000 0.00000 -0.03402 -0.03350 3.04422 D81 -2.36079 -0.00012 0.00000 -0.10059 -0.10077 -2.46156 D82 0.80088 -0.00003 0.00000 -0.10729 -0.10743 0.69345 D83 0.03714 0.00013 0.00000 0.02643 0.02608 0.06322 D84 -3.12129 0.00006 0.00000 0.03223 0.03179 -3.08950 D85 0.02411 -0.00009 0.00000 -0.01627 -0.01612 0.00799 D86 -3.12991 -0.00002 0.00000 -0.01518 -0.01484 3.13844 Item Value Threshold Converged? Maximum Force 0.001411 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.390223 0.001800 NO RMS Displacement 0.077533 0.001200 NO Predicted change in Energy=-7.758156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464596 0.574086 -1.067657 2 6 0 1.955027 -0.754065 -1.084462 3 6 0 2.258467 -1.395593 0.079237 4 6 0 2.211779 -0.744904 1.405758 5 6 0 1.956532 0.749402 1.352699 6 6 0 1.143727 1.190451 0.160604 7 1 0 2.582177 -2.450115 0.074557 8 1 0 2.055620 -1.267342 -2.054873 9 1 0 1.226505 1.080181 -2.017581 10 1 0 1.410258 -1.250344 2.014649 11 1 0 3.180450 -0.935703 1.946178 12 1 0 1.458287 1.076867 2.302293 13 1 0 2.943664 1.287407 1.296774 14 1 0 1.019858 2.300919 0.117463 15 6 0 -0.757795 -0.636391 0.599098 16 6 0 -0.527979 0.752353 0.511406 17 6 0 -1.292857 1.178662 -0.732671 18 8 0 -1.792926 0.054485 -1.378855 19 1 0 -0.538882 -1.297067 1.431051 20 1 0 -0.644122 1.390724 1.411424 21 6 0 -1.471547 -1.091302 -0.580989 22 8 0 -1.862255 -2.154049 -1.040973 23 8 0 -1.517320 2.269813 -1.235238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415906 0.000000 3 C 2.413552 1.363022 0.000000 4 C 2.901000 2.503438 1.478253 0.000000 5 C 2.476058 2.863594 2.512742 1.516877 0.000000 6 C 1.411201 2.447353 2.817248 2.537074 1.508730 7 H 3.420443 2.147842 1.103099 2.194775 3.501712 8 H 2.171350 1.102393 2.147562 3.503327 3.960887 9 H 1.102350 2.183097 3.404563 4.002618 3.464267 10 H 3.582193 3.185523 2.118106 1.126345 2.176138 11 H 3.782436 3.274055 2.132375 1.125514 2.165588 12 H 3.407256 3.881903 3.419843 2.165727 1.121254 13 H 2.878716 3.288662 3.024960 2.162827 1.125614 14 H 2.141088 3.413516 3.898694 3.515312 2.193256 15 C 3.030239 3.194937 3.153486 3.079098 3.139412 16 C 2.548641 3.313820 3.544675 3.247756 2.623086 17 C 2.842759 3.795780 4.460705 4.533814 3.884787 18 O 3.313348 3.845462 4.543407 4.942748 4.690707 19 H 3.709269 3.583607 3.108419 2.805648 3.228199 20 H 3.355508 4.193464 4.238314 3.566106 2.679206 21 C 3.410469 3.479745 3.800196 4.199291 4.345005 22 O 4.302484 4.066140 4.337104 4.956807 5.361234 23 O 3.434443 4.606926 5.423985 5.474446 4.590939 6 7 8 9 10 6 C 0.000000 7 H 3.915388 0.000000 8 H 3.432293 2.492125 0.000000 9 H 2.182545 4.321791 2.489917 0.000000 10 H 3.076687 2.564527 4.120412 4.660900 0.000000 11 H 3.443406 2.480795 4.169370 4.857271 1.799241 12 H 2.167644 4.320363 4.983676 4.326089 2.345412 13 H 2.130741 3.948868 4.306844 3.738520 3.050715 14 H 1.118188 5.001501 4.303991 2.468060 4.045145 15 C 2.673090 3.836685 3.918796 3.705546 2.661048 16 C 1.763403 4.485500 4.164125 3.095394 3.166591 17 C 2.595192 5.369873 4.352408 2.829820 4.555730 18 O 3.504894 5.246614 4.124989 3.252228 4.845497 19 H 3.260821 3.593133 4.345572 4.545433 2.035171 20 H 2.191133 5.191172 5.135089 3.918388 3.399941 21 C 3.549086 4.325366 3.826778 3.749483 3.881679 22 O 4.654610 4.591845 4.142944 4.577603 4.567587 23 O 3.192893 6.387422 5.094033 3.091257 5.614622 11 12 13 14 15 11 H 0.000000 12 H 2.672658 0.000000 13 H 2.328092 1.806030 0.000000 14 H 4.299777 2.542441 2.473664 0.000000 15 C 4.173007 3.278284 4.229486 3.466960 0.000000 16 C 4.319786 2.694037 3.599360 2.224646 1.410360 17 C 5.626478 4.097580 4.698786 2.707553 2.313940 18 O 6.063893 5.016622 5.578026 3.898357 2.336900 19 H 3.772185 3.222314 4.338856 4.135298 1.084694 20 H 4.508390 2.304838 3.591105 2.296001 2.186776 21 C 5.296401 4.647386 5.355217 4.266392 1.452236 22 O 5.986344 5.713339 6.356536 5.430957 2.492579 23 O 6.516578 4.774042 5.222700 2.875420 3.519614 16 17 18 19 20 16 C 0.000000 17 C 1.521350 0.000000 18 O 2.379117 1.389747 0.000000 19 H 2.246328 3.373338 3.360787 0.000000 20 H 1.109522 2.250105 3.300143 2.689922 0.000000 21 C 2.341519 2.282034 1.432726 2.227219 3.288585 22 O 3.554904 3.395030 2.235306 2.932002 4.479231 23 O 2.516395 1.222115 2.237021 4.559503 2.922343 21 22 23 21 C 0.000000 22 O 1.222157 0.000000 23 O 3.424505 4.441539 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787650 -0.630389 -1.328544 2 6 0 -1.377787 0.644509 -1.505073 3 6 0 -2.183300 1.174735 -0.541830 4 6 0 -2.588086 0.442825 0.677059 5 6 0 -2.166621 -1.014249 0.691841 6 6 0 -0.907418 -1.296064 -0.089988 7 1 0 -2.595289 2.192493 -0.647949 8 1 0 -1.146504 1.210782 -2.422196 9 1 0 -0.140854 -1.046637 -2.118206 10 1 0 -2.151885 0.978145 1.566899 11 1 0 -3.705865 0.505720 0.792801 12 1 0 -2.047533 -1.357576 1.752574 13 1 0 -2.985557 -1.636632 0.234687 14 1 0 -0.652844 -2.384730 -0.108555 15 6 0 0.451677 0.665660 1.114133 16 6 0 0.432039 -0.729284 0.907111 17 6 0 1.666225 -0.997390 0.058930 18 8 0 2.250174 0.209582 -0.306608 19 1 0 -0.148669 1.245240 1.807122 20 1 0 0.256601 -1.413606 1.762661 21 6 0 1.515235 1.263841 0.326723 22 8 0 1.933185 2.387011 0.086984 23 8 0 2.190706 -2.026389 -0.340629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2627838 0.7515464 0.6014364 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.6903741052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.000900 0.010261 -0.009019 Ang= 1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.355253083568E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000923296 -0.000436081 0.000885815 2 6 0.002621590 0.000708798 0.001995449 3 6 -0.002877600 0.000617025 -0.002390160 4 6 0.000842316 -0.000257133 0.000683356 5 6 -0.000412880 0.000757925 0.000116747 6 6 0.005101644 0.001095890 -0.002303411 7 1 -0.000857201 -0.000164270 -0.000463471 8 1 0.000048646 0.000087573 0.000091528 9 1 -0.000337943 -0.000372061 0.000048920 10 1 0.000593207 -0.000270953 0.000680240 11 1 0.000360903 0.000246906 -0.000453800 12 1 -0.000394536 -0.000100996 0.000004358 13 1 -0.000103746 0.000166470 0.000412640 14 1 0.000647343 0.000346119 -0.000423324 15 6 0.000879836 -0.006449911 0.003653923 16 6 -0.004679395 -0.000043067 -0.000256381 17 6 0.000565450 0.000387183 -0.001396998 18 8 -0.000658493 -0.000306782 -0.000023207 19 1 0.000037793 0.000266224 0.000100132 20 1 -0.000363330 0.000581936 0.000128740 21 6 -0.000422711 0.002875520 -0.001426363 22 8 0.000231070 0.000453927 0.000211331 23 8 0.000101335 -0.000190242 0.000123939 ------------------------------------------------------------------- Cartesian Forces: Max 0.006449911 RMS 0.001512166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004333995 RMS 0.000631139 Search for a saddle point. Step number 95 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 94 95 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01133 -0.00041 0.00230 0.00469 0.00859 Eigenvalues --- 0.01070 0.01509 0.01635 0.01825 0.01970 Eigenvalues --- 0.02572 0.02650 0.03114 0.03142 0.03326 Eigenvalues --- 0.03671 0.03779 0.03962 0.04029 0.04159 Eigenvalues --- 0.04533 0.04718 0.05167 0.05568 0.06014 Eigenvalues --- 0.06435 0.06743 0.06843 0.07354 0.08440 Eigenvalues --- 0.09610 0.09803 0.10119 0.11061 0.12247 Eigenvalues --- 0.13090 0.14414 0.15253 0.20743 0.22690 Eigenvalues --- 0.25587 0.27804 0.29934 0.31143 0.34516 Eigenvalues --- 0.35705 0.37770 0.38413 0.39598 0.39626 Eigenvalues --- 0.39674 0.40182 0.40194 0.40679 0.41507 Eigenvalues --- 0.43316 0.44280 0.45932 0.52023 0.58314 Eigenvalues --- 0.63319 0.93223 0.94535 Eigenvectors required to have negative eigenvalues: R16 D82 D81 D70 D67 1 0.45309 -0.28699 -0.27808 0.27720 0.22040 R8 D68 D48 A33 D9 1 0.21325 0.15540 -0.14502 -0.14100 0.14057 RFO step: Lambda0=3.207974915D-04 Lambda=-2.10644504D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.06901680 RMS(Int)= 0.00317280 Iteration 2 RMS(Cart)= 0.00434104 RMS(Int)= 0.00077875 Iteration 3 RMS(Cart)= 0.00000562 RMS(Int)= 0.00077874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67567 -0.00085 0.00000 -0.01423 -0.01402 2.66166 R2 2.66678 -0.00139 0.00000 0.00393 0.00350 2.67028 R3 2.08314 -0.00014 0.00000 -0.00039 -0.00039 2.08275 R4 2.57574 -0.00215 0.00000 0.00032 0.00097 2.57671 R5 2.08322 -0.00012 0.00000 0.00077 0.00077 2.08399 R6 2.79349 0.00094 0.00000 -0.00058 -0.00098 2.79251 R7 2.08455 -0.00009 0.00000 0.00262 0.00262 2.08717 R8 5.95923 0.00003 0.00000 -0.22452 -0.22482 5.73440 R9 2.86648 0.00115 0.00000 0.00634 0.00643 2.87292 R10 2.12848 0.00007 0.00000 -0.00212 -0.00212 2.12636 R11 2.12691 0.00005 0.00000 0.00321 0.00321 2.13013 R12 2.85109 0.00032 0.00000 0.00215 0.00268 2.85377 R13 2.11886 0.00015 0.00000 0.00136 0.00136 2.12022 R14 2.12710 -0.00003 0.00000 -0.00036 -0.00036 2.12674 R15 2.11307 0.00029 0.00000 0.00305 0.00305 2.11612 R16 3.33235 0.00433 0.00000 -0.04125 -0.04105 3.29130 R17 2.66519 0.00238 0.00000 0.02631 0.02600 2.69119 R18 2.04978 -0.00008 0.00000 -0.00329 -0.00329 2.04649 R19 2.74433 0.00071 0.00000 0.00235 0.00236 2.74669 R20 2.87494 0.00074 0.00000 0.00315 0.00303 2.87797 R21 2.09669 0.00048 0.00000 0.00373 0.00373 2.10042 R22 2.62624 -0.00033 0.00000 -0.00542 -0.00536 2.62088 R23 2.30946 -0.00024 0.00000 0.00003 0.00003 2.30950 R24 2.70746 -0.00024 0.00000 -0.00723 -0.00711 2.70035 R25 2.30954 -0.00055 0.00000 0.00228 0.00228 2.31183 A1 2.09299 0.00008 0.00000 -0.01409 -0.01519 2.07780 A2 2.08890 -0.00022 0.00000 0.00808 0.00850 2.09740 A3 2.09484 0.00015 0.00000 0.00354 0.00394 2.09878 A4 2.10421 0.00069 0.00000 0.00024 0.00023 2.10444 A5 2.07008 -0.00035 0.00000 0.00280 0.00248 2.07257 A6 2.10841 -0.00034 0.00000 -0.00411 -0.00439 2.10403 A7 2.15547 0.00018 0.00000 0.01176 0.00821 2.16367 A8 2.10790 -0.00032 0.00000 -0.01731 -0.01715 2.09074 A9 1.38421 0.00054 0.00000 0.04207 0.04276 1.42697 A10 2.01958 0.00014 0.00000 0.00491 0.00790 2.02747 A11 1.28272 0.00066 0.00000 0.05704 0.05668 1.33939 A12 2.10777 -0.00086 0.00000 -0.08127 -0.08173 2.02604 A13 1.99057 -0.00079 0.00000 0.00161 -0.00112 1.98944 A14 1.88604 0.00020 0.00000 0.01298 0.01393 1.89997 A15 1.90611 0.00031 0.00000 -0.01300 -0.01236 1.89375 A16 1.91902 0.00044 0.00000 0.00805 0.00861 1.92763 A17 1.90563 0.00009 0.00000 -0.00203 -0.00113 1.90450 A18 1.85127 -0.00020 0.00000 -0.00841 -0.00874 1.84252 A19 1.98917 -0.00018 0.00000 0.00809 0.00654 1.99571 A20 1.91013 0.00001 0.00000 0.00063 0.00134 1.91147 A21 1.90183 0.00014 0.00000 -0.00288 -0.00269 1.89915 A22 1.92239 0.00027 0.00000 -0.00858 -0.00826 1.91413 A23 1.86866 -0.00019 0.00000 0.00278 0.00340 1.87205 A24 1.86730 -0.00005 0.00000 -0.00044 -0.00067 1.86663 A25 2.02365 0.00017 0.00000 0.01022 0.00972 2.03336 A26 2.01015 -0.00012 0.00000 -0.01390 -0.01350 1.99666 A27 1.85478 -0.00028 0.00000 -0.01616 -0.01594 1.83884 A28 1.96111 -0.00003 0.00000 -0.01147 -0.01138 1.94973 A29 1.85554 -0.00018 0.00000 0.00038 0.00011 1.85565 A30 1.72074 0.00045 0.00000 0.03610 0.03619 1.75693 A31 1.64181 -0.00013 0.00000 0.00744 0.00582 1.64763 A32 1.35591 0.00035 0.00000 0.09601 0.09812 1.45404 A33 1.83457 0.00023 0.00000 -0.05892 -0.05956 1.77501 A34 2.23262 0.00073 0.00000 -0.01571 -0.01925 2.21338 A35 1.91560 -0.00177 0.00000 -0.02642 -0.02621 1.88938 A36 2.13135 0.00102 0.00000 0.03688 0.03822 2.16957 A37 1.99487 -0.00052 0.00000 0.01055 0.00961 2.00448 A38 1.81762 -0.00019 0.00000 -0.01221 -0.01150 1.80612 A39 1.68874 0.00018 0.00000 0.02192 0.02182 1.71056 A40 1.81815 0.00046 0.00000 0.00982 0.00990 1.82805 A41 2.09329 0.00021 0.00000 -0.01940 -0.01934 2.07395 A42 2.03698 -0.00029 0.00000 -0.00935 -0.00925 2.02773 A43 1.91183 0.00009 0.00000 -0.00129 -0.00151 1.91032 A44 2.31694 -0.00011 0.00000 -0.00001 0.00010 2.31703 A45 2.05435 0.00002 0.00000 0.00132 0.00143 2.05578 A46 1.88311 -0.00011 0.00000 -0.00312 -0.00312 1.87999 A47 1.88837 0.00138 0.00000 0.02141 0.02135 1.90972 A48 2.39698 -0.00074 0.00000 -0.01546 -0.01543 2.38155 A49 1.99776 -0.00065 0.00000 -0.00602 -0.00600 1.99176 D1 -0.12481 0.00059 0.00000 -0.01359 -0.01379 -0.13860 D2 2.98368 0.00033 0.00000 -0.05037 -0.05079 2.93289 D3 3.13856 0.00046 0.00000 0.00934 0.00942 -3.13521 D4 -0.03613 0.00020 0.00000 -0.02744 -0.02759 -0.06372 D5 0.53699 -0.00028 0.00000 0.04196 0.04188 0.57887 D6 2.87790 -0.00026 0.00000 0.01957 0.01968 2.89758 D7 -1.52021 0.00005 0.00000 0.04686 0.04736 -1.47285 D8 -2.72680 -0.00017 0.00000 0.01927 0.01897 -2.70782 D9 -0.38589 -0.00016 0.00000 -0.00313 -0.00323 -0.38911 D10 1.49918 0.00016 0.00000 0.02417 0.02445 1.52364 D11 -0.09032 -0.00071 0.00000 -0.08832 -0.08852 -0.17884 D12 3.07616 -0.00020 0.00000 -0.05637 -0.05655 3.01960 D13 0.98930 0.00052 0.00000 0.01652 0.01611 1.00541 D14 3.08511 -0.00045 0.00000 -0.05085 -0.05098 3.03413 D15 -0.03160 0.00006 0.00000 -0.01890 -0.01901 -0.05062 D16 -2.11847 0.00078 0.00000 0.05399 0.05366 -2.06481 D17 -0.12106 0.00054 0.00000 0.15212 0.15242 0.03136 D18 2.01850 0.00072 0.00000 0.17314 0.17323 2.19173 D19 -2.25827 0.00075 0.00000 0.16339 0.16381 -2.09446 D20 2.99680 0.00006 0.00000 0.12136 0.12118 3.11798 D21 -1.14682 0.00023 0.00000 0.14238 0.14200 -1.00483 D22 0.85960 0.00026 0.00000 0.13262 0.13257 0.99216 D23 -1.24942 -0.00065 0.00000 0.05267 0.05297 -1.19645 D24 0.89014 -0.00048 0.00000 0.07369 0.07379 0.96392 D25 2.89656 -0.00045 0.00000 0.06393 0.06436 2.96091 D26 -1.07407 0.00092 0.00000 0.06977 0.06872 -1.00535 D27 2.97582 0.00017 0.00000 0.09523 0.09255 3.06837 D28 0.87597 -0.00094 0.00000 0.03349 0.03296 0.90892 D29 1.19351 0.00050 0.00000 0.03226 0.03326 1.22677 D30 -1.03979 -0.00025 0.00000 0.05772 0.05710 -0.98269 D31 -3.13964 -0.00135 0.00000 -0.00402 -0.00250 3.14104 D32 3.12212 0.00109 0.00000 0.07555 0.07507 -3.08600 D33 0.88882 0.00034 0.00000 0.10101 0.09891 0.98773 D34 -1.21103 -0.00077 0.00000 0.03927 0.03931 -1.17173 D35 0.50833 -0.00050 0.00000 -0.11937 -0.11911 0.38922 D36 2.66946 -0.00027 0.00000 -0.12428 -0.12420 2.54526 D37 -1.57733 -0.00025 0.00000 -0.12609 -0.12578 -1.70311 D38 -1.61309 -0.00053 0.00000 -0.14339 -0.14306 -1.75615 D39 0.54804 -0.00030 0.00000 -0.14830 -0.14814 0.39990 D40 2.58443 -0.00028 0.00000 -0.15011 -0.14972 2.43471 D41 2.64580 -0.00058 0.00000 -0.13664 -0.13671 2.50909 D42 -1.47625 -0.00035 0.00000 -0.14156 -0.14180 -1.61805 D43 0.56014 -0.00033 0.00000 -0.14337 -0.14338 0.41676 D44 -0.72347 0.00023 0.00000 0.02591 0.02635 -0.69712 D45 -3.08617 0.00027 0.00000 0.04914 0.04926 -3.03691 D46 1.33332 -0.00015 0.00000 0.01186 0.01204 1.34536 D47 -2.87796 0.00014 0.00000 0.02579 0.02623 -2.85173 D48 1.04252 0.00018 0.00000 0.04903 0.04914 1.09166 D49 -0.82117 -0.00024 0.00000 0.01174 0.01192 -0.80925 D50 1.38086 0.00017 0.00000 0.02923 0.02944 1.41030 D51 -0.98184 0.00020 0.00000 0.05246 0.05235 -0.92949 D52 -2.84553 -0.00021 0.00000 0.01518 0.01513 -2.83040 D53 1.02496 -0.00007 0.00000 0.07429 0.07401 1.09897 D54 -0.94732 -0.00026 0.00000 0.06498 0.06468 -0.88264 D55 -3.03782 0.00005 0.00000 0.07055 0.07012 -2.96771 D56 -1.14063 -0.00002 0.00000 0.07093 0.07124 -1.06938 D57 -3.11291 -0.00021 0.00000 0.06162 0.06191 -3.05100 D58 1.07977 0.00009 0.00000 0.06720 0.06735 1.14712 D59 3.11041 -0.00011 0.00000 0.06878 0.06876 -3.10402 D60 1.13813 -0.00030 0.00000 0.05947 0.05943 1.19756 D61 -0.95238 0.00000 0.00000 0.06504 0.06487 -0.88751 D62 0.02089 -0.00033 0.00000 -0.06620 -0.06747 -0.04659 D63 1.99285 -0.00053 0.00000 -0.06999 -0.07071 1.92214 D64 -1.97123 -0.00030 0.00000 -0.09059 -0.09078 -2.06201 D65 1.37441 -0.00006 0.00000 0.06325 0.06136 1.43577 D66 -2.93681 -0.00026 0.00000 0.05947 0.05813 -2.87868 D67 -0.61771 -0.00003 0.00000 0.03886 0.03806 -0.57965 D68 -1.85804 -0.00020 0.00000 -0.00060 -0.00126 -1.85930 D69 0.11393 -0.00040 0.00000 -0.00438 -0.00450 0.10943 D70 2.43303 -0.00017 0.00000 -0.02498 -0.02457 2.40846 D71 -1.82864 0.00076 0.00000 0.02952 0.02930 -1.79934 D72 1.32792 0.00055 0.00000 0.03529 0.03545 1.36337 D73 -0.08185 0.00011 0.00000 0.00455 0.00473 -0.07713 D74 3.07471 -0.00009 0.00000 0.01033 0.01088 3.08559 D75 2.97513 -0.00002 0.00000 -0.05788 -0.05938 2.91576 D76 -0.15149 -0.00023 0.00000 -0.05211 -0.05322 -0.20471 D77 1.98509 -0.00002 0.00000 0.01203 0.01138 1.99648 D78 -1.14308 -0.00021 0.00000 0.00985 0.00943 -1.13365 D79 -0.11079 0.00045 0.00000 0.00127 0.00139 -0.10940 D80 3.04422 0.00026 0.00000 -0.00091 -0.00056 3.04366 D81 -2.46156 -0.00004 0.00000 0.02714 0.02685 -2.43472 D82 0.69345 -0.00023 0.00000 0.02496 0.02489 0.71834 D83 0.06322 -0.00044 0.00000 0.00050 0.00051 0.06373 D84 -3.08950 -0.00028 0.00000 0.00230 0.00213 -3.08737 D85 0.00799 0.00028 0.00000 -0.00211 -0.00230 0.00569 D86 3.13844 0.00042 0.00000 -0.00656 -0.00710 3.13134 Item Value Threshold Converged? Maximum Force 0.004334 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.389366 0.001800 NO RMS Displacement 0.070120 0.001200 NO Predicted change in Energy=-1.394780D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461488 0.624960 -1.059295 2 6 0 1.891603 -0.715792 -1.094295 3 6 0 2.152197 -1.390993 0.061310 4 6 0 2.225815 -0.752565 1.391980 5 6 0 1.940634 0.740661 1.377671 6 6 0 1.140456 1.210244 0.186134 7 1 0 2.376133 -2.471984 0.026689 8 1 0 1.949067 -1.229143 -2.068635 9 1 0 1.246942 1.162540 -1.997219 10 1 0 1.517906 -1.281259 2.088740 11 1 0 3.255279 -0.927791 1.816376 12 1 0 1.413483 1.030722 2.324665 13 1 0 2.918903 1.296859 1.363138 14 1 0 1.048109 2.325990 0.162847 15 6 0 -0.732324 -0.643709 0.635227 16 6 0 -0.512128 0.756454 0.496772 17 6 0 -1.232624 1.136630 -0.789984 18 8 0 -1.701710 -0.010313 -1.412877 19 1 0 -0.576961 -1.240168 1.525671 20 1 0 -0.691879 1.416479 1.372831 21 6 0 -1.404034 -1.119583 -0.562675 22 8 0 -1.780722 -2.198787 -0.998621 23 8 0 -1.444369 2.209023 -1.336560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408488 0.000000 3 C 2.407675 1.363535 0.000000 4 C 2.913849 2.508907 1.477733 0.000000 5 C 2.486316 2.869543 2.514262 1.520282 0.000000 6 C 1.413051 2.431735 2.793857 2.546505 1.510150 7 H 3.406904 2.139061 1.104485 2.200685 3.512250 8 H 2.166610 1.102801 2.145722 3.504222 3.969537 9 H 1.102145 2.181512 3.402581 4.014037 3.471177 10 H 3.680622 3.254399 2.127168 1.125224 2.184601 11 H 3.728029 3.221267 2.124053 1.127214 2.168983 12 H 3.408538 3.868875 3.396053 2.170229 1.121972 13 H 2.905802 3.338426 3.083365 2.163640 1.125423 14 H 2.134951 3.397694 3.878824 3.517848 2.187616 15 C 3.048563 3.143475 3.034515 3.055342 3.100389 16 C 2.516703 3.236807 3.449606 3.251902 2.606199 17 C 2.755463 3.644841 4.309361 4.504534 3.863300 18 O 3.245676 3.675743 4.351104 4.882992 4.649493 19 H 3.783653 3.637719 3.100872 2.848014 3.206848 20 H 3.343461 4.160249 4.206038 3.635665 2.717881 21 C 3.391353 3.362571 3.620746 4.138983 4.290950 22 O 4.299902 3.961615 4.152570 4.884555 5.304301 23 O 3.321166 4.443191 5.277257 5.448503 4.580544 6 7 8 9 10 6 C 0.000000 7 H 3.887303 0.000000 8 H 3.418837 2.473342 0.000000 9 H 2.186468 4.310573 2.493638 0.000000 10 H 3.157526 2.531093 4.179998 4.768715 0.000000 11 H 3.420725 2.521985 4.109783 4.790241 1.793764 12 H 2.163351 4.298411 4.969399 4.327100 2.326332 13 H 2.134411 4.035452 4.370164 3.755728 3.022580 14 H 1.119802 4.980235 4.293041 2.461510 4.116069 15 C 2.673226 3.657242 3.852721 3.756302 2.753672 16 C 1.741682 4.357274 4.072025 3.078835 3.287503 17 C 2.567048 5.168383 4.165932 2.757959 4.658181 18 O 3.482026 4.976040 3.904322 3.226699 4.923672 19 H 3.278476 3.533424 4.393174 4.637929 2.169609 20 H 2.192770 5.132732 5.081102 3.896249 3.559981 21 C 3.530331 4.057832 3.677390 3.780698 3.948907 22 O 4.643105 4.290145 3.999558 4.632761 4.610271 23 O 3.161879 6.194071 4.885932 2.962221 5.717502 11 12 13 14 15 11 H 0.000000 12 H 2.736118 0.000000 13 H 2.295134 1.806004 0.000000 14 H 4.265307 2.546503 2.449424 0.000000 15 C 4.168549 3.203500 4.198466 3.494595 0.000000 16 C 4.332596 2.669156 3.579748 2.238144 1.424118 17 C 5.585358 4.088293 4.679400 2.743029 2.334766 18 O 5.986784 4.975681 5.546622 3.937349 2.352791 19 H 3.855925 3.123652 4.322498 4.149172 1.082955 20 H 4.612200 2.342509 3.612776 2.306259 2.188623 21 C 5.235061 4.571536 5.313730 4.290845 1.453484 22 O 5.907702 5.628224 6.315372 5.461218 2.487341 23 O 6.470495 4.791689 5.211387 2.911074 3.540202 16 17 18 19 20 16 C 0.000000 17 C 1.522954 0.000000 18 O 2.376930 1.386908 0.000000 19 H 2.247073 3.382502 3.378264 0.000000 20 H 1.111496 2.246884 3.288717 2.663520 0.000000 21 C 2.331831 2.274103 1.428963 2.249395 3.268785 22 O 3.546686 3.386584 2.228738 2.956356 4.458645 23 O 2.517963 1.222132 2.235508 4.565269 2.921501 21 22 23 21 C 0.000000 22 O 1.223367 0.000000 23 O 3.417622 4.433523 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743996 -0.723102 -1.304224 2 6 0 -1.240958 0.574444 -1.534969 3 6 0 -2.023524 1.192940 -0.605303 4 6 0 -2.589963 0.515526 0.579582 5 6 0 -2.189142 -0.945444 0.706718 6 6 0 -0.923196 -1.310181 -0.031456 7 1 0 -2.310593 2.250212 -0.745498 8 1 0 -0.930977 1.106218 -2.450010 9 1 0 -0.107057 -1.214434 -2.057633 10 1 0 -2.291926 1.086588 1.502182 11 1 0 -3.713786 0.587036 0.529376 12 1 0 -2.084084 -1.212318 1.791413 13 1 0 -3.015195 -1.586023 0.289737 14 1 0 -0.727432 -2.412251 0.001347 15 6 0 0.408743 0.690752 1.138304 16 6 0 0.396811 -0.719309 0.939063 17 6 0 1.622566 -0.999608 0.079793 18 8 0 2.202162 0.200641 -0.303593 19 1 0 -0.160239 1.247237 1.872727 20 1 0 0.251998 -1.383626 1.818345 21 6 0 1.474420 1.256100 0.327544 22 8 0 1.898328 2.375727 0.075826 23 8 0 2.141852 -2.034036 -0.312521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580051 0.7795263 0.6196038 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.7145084036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.014492 0.010257 0.005957 Ang= 2.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.362037087190E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001632092 -0.003257965 -0.002981141 2 6 0.000912349 0.001069644 -0.003141339 3 6 -0.003631429 -0.003025274 0.001882566 4 6 0.001063713 0.001369971 -0.000513746 5 6 0.000179126 -0.000707574 0.000318543 6 6 -0.002144527 0.002951993 0.005409535 7 1 -0.000523412 0.000334013 0.000943211 8 1 0.000623553 0.000087191 -0.000183853 9 1 -0.000022274 -0.000006169 0.000073059 10 1 -0.000843274 0.000211770 -0.000292535 11 1 0.000110640 0.000363589 -0.000538624 12 1 -0.000122159 -0.000370303 -0.000254195 13 1 -0.000296484 0.000077743 0.000164028 14 1 -0.000396596 -0.000250166 0.000204768 15 6 0.002288594 0.006313329 -0.005418366 16 6 0.001632150 0.001533780 0.001233210 17 6 0.000088988 0.000537372 0.002268007 18 8 -0.000103947 -0.000626216 0.000361746 19 1 0.000772165 -0.001637649 -0.001215783 20 1 -0.000621862 0.000155891 -0.000452868 21 6 -0.000983004 -0.005291805 0.002778837 22 8 0.000308151 -0.000310834 -0.000403888 23 8 0.000077447 0.000477670 -0.000241172 ------------------------------------------------------------------- Cartesian Forces: Max 0.006313329 RMS 0.001863609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005366047 RMS 0.000861162 Search for a saddle point. Step number 96 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 95 96 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01446 -0.00115 0.00295 0.00548 0.00874 Eigenvalues --- 0.01071 0.01529 0.01634 0.01883 0.02027 Eigenvalues --- 0.02610 0.02724 0.03140 0.03218 0.03363 Eigenvalues --- 0.03688 0.03797 0.03971 0.04040 0.04159 Eigenvalues --- 0.04567 0.04775 0.05170 0.05597 0.06038 Eigenvalues --- 0.06429 0.06745 0.06860 0.07437 0.08485 Eigenvalues --- 0.09615 0.09783 0.10142 0.11093 0.12168 Eigenvalues --- 0.13330 0.14545 0.15486 0.20772 0.22706 Eigenvalues --- 0.25621 0.27868 0.29992 0.31169 0.34623 Eigenvalues --- 0.35734 0.37777 0.38434 0.39601 0.39630 Eigenvalues --- 0.39675 0.40188 0.40203 0.40685 0.41538 Eigenvalues --- 0.43335 0.44328 0.45971 0.52068 0.58310 Eigenvalues --- 0.63440 0.93222 0.94534 Eigenvectors required to have negative eigenvalues: R16 R8 D82 D70 D81 1 0.41451 0.34981 -0.25040 0.24838 -0.24528 D67 D68 D48 D64 D18 1 0.17684 0.14623 -0.14070 0.13986 -0.13740 RFO step: Lambda0=8.596743884D-04 Lambda=-3.10141236D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.05276946 RMS(Int)= 0.00131280 Iteration 2 RMS(Cart)= 0.00159942 RMS(Int)= 0.00051385 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00051385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66166 0.00010 0.00000 0.01371 0.01389 2.67555 R2 2.67028 0.00537 0.00000 -0.01561 -0.01536 2.65492 R3 2.08275 -0.00006 0.00000 -0.00054 -0.00054 2.08222 R4 2.57671 0.00212 0.00000 0.00218 0.00212 2.57882 R5 2.08399 0.00015 0.00000 -0.00089 -0.00089 2.08310 R6 2.79251 0.00026 0.00000 0.00127 0.00094 2.79345 R7 2.08717 -0.00046 0.00000 -0.00184 -0.00184 2.08533 R8 5.73440 -0.00240 0.00000 -0.19644 -0.19674 5.53766 R9 2.87292 -0.00092 0.00000 -0.00075 -0.00099 2.87193 R10 2.12636 0.00025 0.00000 -0.00070 -0.00070 2.12567 R11 2.13013 -0.00016 0.00000 -0.00016 -0.00016 2.12996 R12 2.85377 -0.00073 0.00000 -0.00734 -0.00716 2.84661 R13 2.12022 -0.00025 0.00000 -0.00050 -0.00050 2.11972 R14 2.12674 -0.00022 0.00000 0.00088 0.00088 2.12762 R15 2.11612 -0.00022 0.00000 -0.01168 -0.01168 2.10444 R16 3.29130 -0.00113 0.00000 0.14599 0.14637 3.43767 R17 2.69119 -0.00019 0.00000 -0.03437 -0.03430 2.65690 R18 2.04649 0.00001 0.00000 0.00440 0.00440 2.05089 R19 2.74669 -0.00107 0.00000 0.00651 0.00618 2.75286 R20 2.87797 -0.00144 0.00000 -0.00916 -0.00884 2.86912 R21 2.10042 -0.00016 0.00000 -0.01227 -0.01227 2.08815 R22 2.62088 0.00195 0.00000 0.01165 0.01190 2.63278 R23 2.30950 0.00051 0.00000 -0.00119 -0.00119 2.30831 R24 2.70035 0.00046 0.00000 -0.00252 -0.00266 2.69769 R25 2.31183 0.00032 0.00000 -0.00324 -0.00324 2.30859 A1 2.07780 0.00063 0.00000 0.00139 0.00160 2.07940 A2 2.09740 -0.00034 0.00000 -0.00550 -0.00562 2.09177 A3 2.09878 -0.00032 0.00000 0.00364 0.00353 2.10231 A4 2.10444 -0.00132 0.00000 -0.00388 -0.00391 2.10053 A5 2.07257 0.00066 0.00000 -0.00062 -0.00062 2.07194 A6 2.10403 0.00065 0.00000 0.00488 0.00489 2.10892 A7 2.16367 -0.00024 0.00000 -0.00602 -0.00658 2.15709 A8 2.09074 0.00032 0.00000 0.01612 0.01640 2.10715 A9 1.42697 0.00116 0.00000 0.01209 0.01201 1.43899 A10 2.02747 -0.00010 0.00000 -0.01051 -0.01025 2.01723 A11 1.33939 -0.00108 0.00000 0.02172 0.02169 1.36109 A12 2.02604 -0.00006 0.00000 -0.03409 -0.03375 1.99229 A13 1.98944 0.00183 0.00000 0.00956 0.00922 1.99866 A14 1.89997 -0.00056 0.00000 -0.00105 -0.00087 1.89910 A15 1.89375 -0.00069 0.00000 -0.00535 -0.00530 1.88845 A16 1.92763 -0.00097 0.00000 -0.00404 -0.00410 1.92353 A17 1.90450 -0.00037 0.00000 -0.00220 -0.00193 1.90257 A18 1.84252 0.00069 0.00000 0.00254 0.00247 1.84500 A19 1.99571 -0.00045 0.00000 0.00513 0.00515 2.00086 A20 1.91147 0.00011 0.00000 -0.00009 -0.00014 1.91132 A21 1.89915 0.00014 0.00000 -0.00075 -0.00072 1.89843 A22 1.91413 0.00001 0.00000 0.00118 0.00110 1.91523 A23 1.87205 0.00025 0.00000 -0.00461 -0.00456 1.86750 A24 1.86663 -0.00003 0.00000 -0.00137 -0.00137 1.86526 A25 2.03336 -0.00065 0.00000 0.00600 0.00492 2.03828 A26 1.99666 0.00039 0.00000 0.03962 0.03848 2.03514 A27 1.83884 0.00038 0.00000 -0.02079 -0.02081 1.81803 A28 1.94973 0.00028 0.00000 0.02368 0.02193 1.97166 A29 1.85565 -0.00022 0.00000 -0.03041 -0.03052 1.82513 A30 1.75693 -0.00015 0.00000 -0.03657 -0.03579 1.72114 A31 1.64763 0.00132 0.00000 0.06306 0.06332 1.71094 A32 1.45404 -0.00119 0.00000 -0.01530 -0.01680 1.43724 A33 1.77501 -0.00020 0.00000 -0.06848 -0.06961 1.70539 A34 2.21338 -0.00036 0.00000 0.01734 0.01733 2.23071 A35 1.88938 0.00247 0.00000 0.02380 0.02518 1.91456 A36 2.16957 -0.00211 0.00000 -0.03801 -0.03964 2.12992 A37 2.00448 -0.00074 0.00000 -0.04012 -0.04018 1.96430 A38 1.80612 0.00139 0.00000 -0.00443 -0.00438 1.80173 A39 1.71056 -0.00010 0.00000 -0.04229 -0.04131 1.66925 A40 1.82805 -0.00082 0.00000 -0.00618 -0.00748 1.82057 A41 2.07395 0.00059 0.00000 0.04907 0.04763 2.12158 A42 2.02773 -0.00015 0.00000 0.03286 0.03154 2.05927 A43 1.91032 -0.00035 0.00000 0.00009 0.00048 1.91080 A44 2.31703 0.00008 0.00000 0.00706 0.00683 2.32386 A45 2.05578 0.00027 0.00000 -0.00702 -0.00726 2.04852 A46 1.87999 0.00089 0.00000 0.00241 0.00240 1.88238 A47 1.90972 -0.00217 0.00000 -0.02085 -0.02140 1.88832 A48 2.38155 0.00118 0.00000 0.00850 0.00877 2.39032 A49 1.99176 0.00098 0.00000 0.01231 0.01259 2.00435 D1 -0.13860 0.00013 0.00000 -0.03037 -0.03038 -0.16898 D2 2.93289 -0.00008 0.00000 -0.02393 -0.02411 2.90878 D3 -3.13521 0.00042 0.00000 -0.02703 -0.02692 3.12106 D4 -0.06372 0.00021 0.00000 -0.02059 -0.02065 -0.08436 D5 0.57887 0.00032 0.00000 0.01485 0.01469 0.59356 D6 2.89758 0.00048 0.00000 0.10178 0.10240 2.99998 D7 -1.47285 0.00070 0.00000 0.06425 0.06428 -1.40857 D8 -2.70782 0.00003 0.00000 0.01073 0.01043 -2.69740 D9 -0.38911 0.00019 0.00000 0.09766 0.09814 -0.29098 D10 1.52364 0.00041 0.00000 0.06013 0.06002 1.58366 D11 -0.17884 -0.00050 0.00000 0.00044 0.00039 -0.17845 D12 3.01960 -0.00025 0.00000 0.00952 0.00940 3.02901 D13 1.00541 -0.00087 0.00000 0.04035 0.03986 1.04527 D14 3.03413 -0.00029 0.00000 -0.00588 -0.00578 3.02834 D15 -0.05062 -0.00003 0.00000 0.00320 0.00323 -0.04739 D16 -2.06481 -0.00066 0.00000 0.03403 0.03368 -2.03113 D17 0.03136 0.00071 0.00000 0.04456 0.04453 0.07588 D18 2.19173 0.00031 0.00000 0.04527 0.04506 2.23679 D19 -2.09446 0.00047 0.00000 0.04489 0.04474 -2.04973 D20 3.11798 0.00048 0.00000 0.03657 0.03674 -3.12847 D21 -1.00483 0.00007 0.00000 0.03728 0.03727 -0.96756 D22 0.99216 0.00023 0.00000 0.03690 0.03694 1.02911 D23 -1.19645 -0.00006 0.00000 0.00849 0.00905 -1.18741 D24 0.96392 -0.00046 0.00000 0.00920 0.00958 0.97350 D25 2.96091 -0.00030 0.00000 0.00882 0.00925 2.97017 D26 -1.00535 -0.00061 0.00000 0.01591 0.01658 -0.98877 D27 3.06837 -0.00012 0.00000 0.00419 0.00456 3.07294 D28 0.90892 0.00224 0.00000 0.04543 0.04414 0.95306 D29 1.22677 -0.00095 0.00000 -0.00360 -0.00270 1.22407 D30 -0.98269 -0.00046 0.00000 -0.01532 -0.01471 -0.99740 D31 3.14104 0.00190 0.00000 0.02592 0.02486 -3.11728 D32 -3.08600 -0.00153 0.00000 -0.00425 -0.00350 -3.08950 D33 0.98773 -0.00104 0.00000 -0.01598 -0.01552 0.97221 D34 -1.17173 0.00133 0.00000 0.02527 0.02406 -1.14767 D35 0.38922 0.00010 0.00000 -0.05778 -0.05769 0.33153 D36 2.54526 -0.00012 0.00000 -0.05258 -0.05259 2.49267 D37 -1.70311 -0.00002 0.00000 -0.05471 -0.05472 -1.75783 D38 -1.75615 0.00026 0.00000 -0.06029 -0.06012 -1.81627 D39 0.39990 0.00003 0.00000 -0.05508 -0.05502 0.34488 D40 2.43471 0.00013 0.00000 -0.05721 -0.05715 2.37756 D41 2.50909 0.00018 0.00000 -0.05980 -0.05969 2.44940 D42 -1.61805 -0.00004 0.00000 -0.05459 -0.05459 -1.67264 D43 0.41676 0.00006 0.00000 -0.05672 -0.05672 0.36004 D44 -0.69712 0.00018 0.00000 0.03144 0.03147 -0.66565 D45 -3.03691 -0.00003 0.00000 -0.06073 -0.06099 -3.09790 D46 1.34536 0.00013 0.00000 -0.01283 -0.01285 1.33251 D47 -2.85173 0.00036 0.00000 0.02691 0.02702 -2.82471 D48 1.09166 0.00014 0.00000 -0.06526 -0.06544 1.02622 D49 -0.80925 0.00030 0.00000 -0.01736 -0.01730 -0.82655 D50 1.41030 0.00026 0.00000 0.03044 0.03056 1.44086 D51 -0.92949 0.00004 0.00000 -0.06172 -0.06190 -0.99139 D52 -2.83040 0.00020 0.00000 -0.01383 -0.01377 -2.84417 D53 1.09897 -0.00058 0.00000 0.00317 0.00273 1.10170 D54 -0.88264 -0.00010 0.00000 0.03185 0.03180 -0.85085 D55 -2.96771 -0.00032 0.00000 0.01300 0.01362 -2.95409 D56 -1.06938 0.00009 0.00000 0.02356 0.02291 -1.04648 D57 -3.05100 0.00057 0.00000 0.05224 0.05197 -2.99903 D58 1.14712 0.00035 0.00000 0.03339 0.03380 1.18092 D59 -3.10402 -0.00008 0.00000 0.02376 0.02315 -3.08086 D60 1.19756 0.00040 0.00000 0.05244 0.05222 1.24977 D61 -0.88751 0.00018 0.00000 0.03358 0.03404 -0.85347 D62 -0.04659 -0.00021 0.00000 -0.01512 -0.01545 -0.06204 D63 1.92214 0.00060 0.00000 -0.04350 -0.04333 1.87882 D64 -2.06201 0.00009 0.00000 0.03851 0.03952 -2.02249 D65 1.43577 -0.00071 0.00000 0.01292 0.01220 1.44797 D66 -2.87868 0.00010 0.00000 -0.01546 -0.01568 -2.89436 D67 -0.57965 -0.00042 0.00000 0.06655 0.06717 -0.51249 D68 -1.85930 -0.00087 0.00000 0.03138 0.03078 -1.82852 D69 0.10943 -0.00006 0.00000 0.00300 0.00290 0.11233 D70 2.40846 -0.00058 0.00000 0.08501 0.08575 2.49421 D71 -1.79934 -0.00179 0.00000 -0.04368 -0.04220 -1.84155 D72 1.36337 -0.00167 0.00000 -0.04081 -0.03955 1.32383 D73 -0.07713 0.00021 0.00000 0.00589 0.00589 -0.07123 D74 3.08559 0.00033 0.00000 0.00875 0.00855 3.09414 D75 2.91576 0.00023 0.00000 0.02959 0.02893 2.94469 D76 -0.20471 0.00035 0.00000 0.03246 0.03159 -0.17312 D77 1.99648 -0.00040 0.00000 -0.05951 -0.05942 1.93706 D78 -1.13365 -0.00031 0.00000 -0.07350 -0.07355 -1.20720 D79 -0.10940 0.00016 0.00000 -0.00983 -0.00964 -0.11904 D80 3.04366 0.00026 0.00000 -0.02382 -0.02378 3.01988 D81 -2.43472 0.00022 0.00000 -0.09916 -0.09897 -2.53369 D82 0.71834 0.00032 0.00000 -0.11315 -0.11311 0.60523 D83 0.06373 0.00010 0.00000 0.01405 0.01408 0.07781 D84 -3.08737 0.00002 0.00000 0.02575 0.02579 -3.06158 D85 0.00569 -0.00022 0.00000 -0.01337 -0.01328 -0.00759 D86 3.13134 -0.00030 0.00000 -0.01548 -0.01523 3.11611 Item Value Threshold Converged? Maximum Force 0.005366 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.285231 0.001800 NO RMS Displacement 0.053139 0.001200 NO Predicted change in Energy=-1.184212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481127 0.660853 -1.052668 2 6 0 1.825605 -0.711710 -1.097403 3 6 0 2.063227 -1.400979 0.056168 4 6 0 2.199135 -0.757634 1.380105 5 6 0 1.949869 0.741543 1.381281 6 6 0 1.186625 1.252243 0.187227 7 1 0 2.227888 -2.491975 0.037453 8 1 0 1.837526 -1.223184 -2.073816 9 1 0 1.310017 1.214179 -1.990031 10 1 0 1.505390 -1.267481 2.104033 11 1 0 3.240253 -0.956999 1.763177 12 1 0 1.416350 1.031869 2.324307 13 1 0 2.941975 1.273781 1.390028 14 1 0 1.058218 2.358414 0.194213 15 6 0 -0.699042 -0.615229 0.639043 16 6 0 -0.539188 0.775567 0.509101 17 6 0 -1.241922 1.114017 -0.793503 18 8 0 -1.630681 -0.062228 -1.430945 19 1 0 -0.532781 -1.224466 1.521671 20 1 0 -0.681743 1.456759 1.367403 21 6 0 -1.314008 -1.153544 -0.566845 22 8 0 -1.629784 -2.254011 -0.993096 23 8 0 -1.512791 2.168688 -1.347014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415838 0.000000 3 C 2.412366 1.364654 0.000000 4 C 2.906204 2.505929 1.478233 0.000000 5 C 2.479987 2.875979 2.521739 1.519758 0.000000 6 C 1.404925 2.432218 2.797355 2.547104 1.506360 7 H 3.418529 2.149202 1.103511 2.193509 3.512663 8 H 2.172408 1.102329 2.149276 3.503865 3.976237 9 H 1.101861 2.184414 3.404894 4.004546 3.463891 10 H 3.699165 3.265059 2.126676 1.124855 2.180850 11 H 3.693366 3.200674 2.120469 1.127128 2.167021 12 H 3.397913 3.862080 3.388459 2.169468 1.121709 13 H 2.911447 3.372798 3.115400 2.162996 1.125890 14 H 2.148320 3.418014 3.893858 3.523887 2.195095 15 C 3.040297 3.065680 2.930405 2.994809 3.067324 16 C 2.556161 3.222592 3.422728 3.256957 2.637662 17 C 2.772637 3.582646 4.239240 4.479790 3.880200 18 O 3.217031 3.532561 4.201037 4.801362 4.623310 19 H 3.773258 3.561523 2.986320 2.775128 3.169929 20 H 3.341888 4.130898 4.173830 3.633614 2.727106 21 C 3.367617 3.214635 3.443122 4.036029 4.247286 22 O 4.263537 3.785404 3.932804 4.746772 5.236881 23 O 3.365079 4.416321 5.243982 5.457007 4.633611 6 7 8 9 10 6 C 0.000000 7 H 3.889194 0.000000 8 H 3.415220 2.493926 0.000000 9 H 2.181084 4.323049 2.495200 0.000000 10 H 3.181944 2.508414 4.191264 4.791468 0.000000 11 H 3.403198 2.521737 4.094021 4.746198 1.795086 12 H 2.160660 4.278525 4.960458 4.319498 2.311593 13 H 2.128015 4.064517 4.410539 3.753883 3.005260 14 H 1.113621 4.991891 4.310350 2.478629 4.122437 15 C 2.692086 3.528598 3.763428 3.780883 2.726013 16 C 1.819136 4.307667 4.039213 3.139682 3.301235 17 C 2.622742 5.072795 4.072433 2.820301 4.649190 18 O 3.504787 4.790451 3.713430 3.254150 4.876848 19 H 3.297148 3.380943 4.306493 4.655635 2.120174 20 H 2.219333 5.082049 5.036943 3.911306 3.570387 21 C 3.551000 3.834267 3.493992 3.810128 3.885303 22 O 4.649639 4.000037 3.775288 4.654530 4.516056 23 O 3.237378 6.134428 4.822620 3.048410 5.729433 11 12 13 14 15 11 H 0.000000 12 H 2.756282 0.000000 13 H 2.281357 1.805251 0.000000 14 H 4.267891 2.534814 2.480916 0.000000 15 C 4.110782 3.166691 4.170052 3.482583 0.000000 16 C 4.342657 2.680447 3.625292 2.270741 1.405970 17 C 5.560181 4.098036 4.722110 2.795487 2.310238 18 O 5.893134 4.958161 5.536424 3.966210 2.336367 19 H 3.790205 3.087780 4.281646 4.138895 1.085286 20 H 4.622221 2.344822 3.628405 2.284035 2.196348 21 C 5.119466 4.537581 5.275855 4.305869 1.456753 22 O 5.744262 5.575043 6.247045 5.468959 2.493143 23 O 6.483413 4.832269 5.304451 3.003575 3.515224 16 17 18 19 20 16 C 0.000000 17 C 1.518275 0.000000 18 O 2.378452 1.393205 0.000000 19 H 2.241756 3.366217 3.357696 0.000000 20 H 1.105001 2.258492 3.322432 2.689788 0.000000 21 C 2.340827 2.280001 1.427557 2.230974 3.309797 22 O 3.553074 3.396158 2.235089 2.930432 4.498950 23 O 2.516714 1.221505 2.235605 4.550084 2.926694 21 22 23 21 C 0.000000 22 O 1.221651 0.000000 23 O 3.418392 4.438379 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727462 -0.745102 -1.326683 2 6 0 -1.146618 0.594444 -1.512477 3 6 0 -1.926516 1.209082 -0.576389 4 6 0 -2.563073 0.498005 0.552477 5 6 0 -2.198221 -0.973601 0.656998 6 6 0 -0.946983 -1.364682 -0.085013 7 1 0 -2.169274 2.282214 -0.661197 8 1 0 -0.781089 1.146319 -2.393926 9 1 0 -0.114054 -1.239654 -2.096909 10 1 0 -2.305094 1.031196 1.508746 11 1 0 -3.680860 0.592206 0.442497 12 1 0 -2.103138 -1.260186 1.737304 13 1 0 -3.039928 -1.586844 0.229110 14 1 0 -0.730148 -2.455429 -0.026662 15 6 0 0.367912 0.631924 1.152703 16 6 0 0.413176 -0.760155 0.960821 17 6 0 1.641111 -0.979967 0.095363 18 8 0 2.154949 0.252034 -0.303592 19 1 0 -0.222647 1.184991 1.876030 20 1 0 0.232090 -1.464764 1.792541 21 6 0 1.392050 1.273246 0.339083 22 8 0 1.755860 2.414250 0.097868 23 8 0 2.224426 -1.982436 -0.287879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2505842 0.8025700 0.6299894 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.8818655503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.006829 0.006968 -0.007588 Ang= -1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.372630453196E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001481459 -0.001483136 0.000705119 2 6 0.003106192 0.000467702 0.002024977 3 6 -0.005052166 0.001401090 -0.002340325 4 6 0.001368320 0.000925931 0.000630670 5 6 -0.000947801 0.000364335 0.000493085 6 6 0.010652873 0.001307769 -0.001648045 7 1 -0.000795946 0.000270026 -0.000479324 8 1 0.000524770 0.000201421 0.000044272 9 1 -0.000730052 -0.000556312 0.000113510 10 1 -0.000321280 0.000038192 0.000207248 11 1 0.000162475 0.000326664 -0.000275279 12 1 -0.000183941 -0.000284388 0.000091722 13 1 -0.000298362 0.000231313 0.000145966 14 1 0.000444847 0.000514438 -0.000562615 15 6 0.002964904 -0.005764446 0.004782565 16 6 -0.009344156 -0.003074379 -0.001753996 17 6 0.000292813 0.001771818 -0.000728322 18 8 -0.001189397 0.000130839 -0.000232948 19 1 0.001335256 -0.000041371 0.000028568 20 1 -0.000241387 0.000879626 0.000190428 21 6 -0.001088791 0.002426922 -0.001161036 22 8 0.000320693 -0.000191001 -0.000215472 23 8 0.000501596 0.000136948 -0.000060767 ------------------------------------------------------------------- Cartesian Forces: Max 0.010652873 RMS 0.002281558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007663078 RMS 0.000909499 Search for a saddle point. Step number 97 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 96 97 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02339 -0.00021 0.00301 0.00553 0.00869 Eigenvalues --- 0.01072 0.01542 0.01635 0.01890 0.02072 Eigenvalues --- 0.02605 0.02767 0.03140 0.03222 0.03370 Eigenvalues --- 0.03691 0.03803 0.03966 0.04055 0.04189 Eigenvalues --- 0.04557 0.04814 0.05129 0.05611 0.06066 Eigenvalues --- 0.06424 0.06743 0.06897 0.07435 0.08577 Eigenvalues --- 0.09634 0.09776 0.10154 0.11079 0.12028 Eigenvalues --- 0.13386 0.14567 0.15599 0.20754 0.22741 Eigenvalues --- 0.25580 0.27881 0.30020 0.31159 0.34658 Eigenvalues --- 0.35749 0.37776 0.38438 0.39599 0.39628 Eigenvalues --- 0.39675 0.40180 0.40204 0.40686 0.41543 Eigenvalues --- 0.43337 0.44346 0.45981 0.52092 0.58292 Eigenvalues --- 0.63513 0.93220 0.94532 Eigenvectors required to have negative eigenvalues: R16 D82 D81 D70 D67 1 -0.48995 0.29095 0.27506 -0.27108 -0.19821 D48 D9 D51 D6 D45 1 0.16960 -0.16959 0.16204 -0.15441 0.14512 RFO step: Lambda0=6.997599989D-04 Lambda=-2.46496498D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.03999098 RMS(Int)= 0.00581724 Iteration 2 RMS(Cart)= 0.00931757 RMS(Int)= 0.00034666 Iteration 3 RMS(Cart)= 0.00001984 RMS(Int)= 0.00034637 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00034637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67555 -0.00155 0.00000 -0.00790 -0.00728 2.66827 R2 2.65492 -0.00111 0.00000 0.00615 0.00619 2.66112 R3 2.08222 -0.00026 0.00000 -0.00075 -0.00075 2.08146 R4 2.57882 -0.00268 0.00000 0.00756 0.00815 2.58698 R5 2.08310 -0.00013 0.00000 0.00023 0.00023 2.08333 R6 2.79345 0.00122 0.00000 -0.00163 -0.00202 2.79143 R7 2.08533 -0.00038 0.00000 0.00030 0.00030 2.08563 R8 5.53766 -0.00127 0.00000 -0.27826 -0.27873 5.25894 R9 2.87193 -0.00039 0.00000 -0.00171 -0.00216 2.86976 R10 2.12567 0.00031 0.00000 0.00063 0.00063 2.12630 R11 2.12996 0.00000 0.00000 0.00081 0.00081 2.13077 R12 2.84661 -0.00071 0.00000 -0.00038 -0.00030 2.84631 R13 2.11972 0.00009 0.00000 0.00044 0.00044 2.12017 R14 2.12762 -0.00015 0.00000 -0.00077 -0.00077 2.12685 R15 2.10444 0.00046 0.00000 0.00000 0.00000 2.10444 R16 3.43767 0.00766 0.00000 -0.00821 -0.00776 3.42991 R17 2.65690 0.00180 0.00000 0.01052 0.01055 2.66745 R18 2.05089 0.00025 0.00000 -0.00080 -0.00080 2.05009 R19 2.75286 0.00150 0.00000 0.00203 0.00201 2.75488 R20 2.86912 0.00052 0.00000 -0.00299 -0.00290 2.86623 R21 2.08815 0.00072 0.00000 0.00263 0.00263 2.09078 R22 2.63278 -0.00009 0.00000 -0.00164 -0.00170 2.63107 R23 2.30831 0.00003 0.00000 0.00040 0.00040 2.30871 R24 2.69769 0.00071 0.00000 -0.00160 -0.00173 2.69596 R25 2.30859 0.00016 0.00000 0.00171 0.00171 2.31030 A1 2.07940 0.00007 0.00000 -0.01144 -0.01198 2.06742 A2 2.09177 -0.00028 0.00000 0.00730 0.00754 2.09931 A3 2.10231 0.00023 0.00000 0.00209 0.00230 2.10461 A4 2.10053 0.00029 0.00000 -0.00379 -0.00386 2.09667 A5 2.07194 -0.00015 0.00000 0.00410 0.00402 2.07596 A6 2.10892 -0.00016 0.00000 -0.00156 -0.00163 2.10729 A7 2.15709 0.00019 0.00000 -0.00121 -0.00315 2.15393 A8 2.10715 -0.00050 0.00000 -0.00266 -0.00184 2.10531 A9 1.43899 0.00148 0.00000 0.04248 0.04283 1.48181 A10 2.01723 0.00028 0.00000 0.00255 0.00343 2.02065 A11 1.36109 0.00024 0.00000 0.03705 0.03729 1.39837 A12 1.99229 -0.00129 0.00000 -0.06744 -0.06751 1.92478 A13 1.99866 -0.00041 0.00000 0.00151 0.00076 1.99943 A14 1.89910 -0.00003 0.00000 0.00301 0.00330 1.90240 A15 1.88845 0.00039 0.00000 -0.00550 -0.00532 1.88312 A16 1.92353 0.00033 0.00000 -0.00101 -0.00095 1.92258 A17 1.90257 -0.00035 0.00000 0.00169 0.00208 1.90465 A18 1.84500 0.00011 0.00000 0.00009 -0.00002 1.84498 A19 2.00086 -0.00055 0.00000 -0.00294 -0.00329 1.99757 A20 1.91132 0.00006 0.00000 0.00114 0.00123 1.91256 A21 1.89843 0.00029 0.00000 0.00203 0.00213 1.90056 A22 1.91523 0.00051 0.00000 -0.00272 -0.00265 1.91258 A23 1.86750 -0.00020 0.00000 0.00282 0.00297 1.87046 A24 1.86526 -0.00008 0.00000 -0.00007 -0.00012 1.86514 A25 2.03828 0.00070 0.00000 0.00434 0.00381 2.04209 A26 2.03514 -0.00014 0.00000 0.00013 0.00060 2.03574 A27 1.81803 -0.00036 0.00000 -0.01055 -0.01055 1.80748 A28 1.97166 -0.00021 0.00000 -0.00229 -0.00237 1.96929 A29 1.82513 -0.00064 0.00000 -0.01274 -0.01240 1.81272 A30 1.72114 0.00049 0.00000 0.02089 0.02075 1.74189 A31 1.71094 0.00026 0.00000 0.02944 0.02882 1.73977 A32 1.43724 -0.00045 0.00000 -0.00543 -0.00486 1.43238 A33 1.70539 0.00072 0.00000 -0.00833 -0.00847 1.69692 A34 2.23071 0.00086 0.00000 0.00595 0.00589 2.23660 A35 1.91456 -0.00213 0.00000 -0.01166 -0.01154 1.90302 A36 2.12992 0.00124 0.00000 0.00375 0.00359 2.13351 A37 1.96430 -0.00134 0.00000 -0.00916 -0.00951 1.95478 A38 1.80173 0.00015 0.00000 0.01700 0.01758 1.81931 A39 1.66925 0.00011 0.00000 0.00554 0.00535 1.67459 A40 1.82057 0.00137 0.00000 0.00748 0.00716 1.82772 A41 2.12158 0.00034 0.00000 -0.00361 -0.00318 2.11840 A42 2.05927 -0.00099 0.00000 -0.01438 -0.01452 2.04474 A43 1.91080 -0.00027 0.00000 -0.00109 -0.00096 1.90984 A44 2.32386 -0.00014 0.00000 0.00163 0.00156 2.32542 A45 2.04852 0.00041 0.00000 -0.00054 -0.00061 2.04791 A46 1.88238 -0.00005 0.00000 -0.00042 -0.00051 1.88187 A47 1.88832 0.00118 0.00000 0.00800 0.00798 1.89629 A48 2.39032 -0.00060 0.00000 -0.00658 -0.00657 2.38374 A49 2.00435 -0.00057 0.00000 -0.00149 -0.00147 2.00287 D1 -0.16898 0.00104 0.00000 -0.00873 -0.00872 -0.17770 D2 2.90878 0.00078 0.00000 -0.03100 -0.03099 2.87779 D3 3.12106 0.00080 0.00000 0.00665 0.00658 3.12764 D4 -0.08436 0.00054 0.00000 -0.01563 -0.01570 -0.10006 D5 0.59356 -0.00061 0.00000 0.03847 0.03842 0.63198 D6 2.99998 -0.00025 0.00000 0.04036 0.04012 3.04010 D7 -1.40857 0.00006 0.00000 0.05902 0.05877 -1.34980 D8 -2.69740 -0.00042 0.00000 0.02345 0.02352 -2.67387 D9 -0.29098 -0.00005 0.00000 0.02534 0.02522 -0.26576 D10 1.58366 0.00025 0.00000 0.04400 0.04388 1.62753 D11 -0.17845 -0.00082 0.00000 -0.06321 -0.06296 -0.24140 D12 3.02901 -0.00017 0.00000 -0.03809 -0.03795 2.99106 D13 1.04527 0.00052 0.00000 0.01596 0.01571 1.06097 D14 3.02834 -0.00056 0.00000 -0.04067 -0.04048 2.98786 D15 -0.04739 0.00009 0.00000 -0.01554 -0.01547 -0.06286 D16 -2.03113 0.00078 0.00000 0.03850 0.03818 -1.99295 D17 0.07588 0.00046 0.00000 0.10072 0.10082 0.17670 D18 2.23679 0.00058 0.00000 0.10282 0.10269 2.33949 D19 -2.04973 0.00089 0.00000 0.10160 0.10158 -1.94815 D20 -3.12847 -0.00019 0.00000 0.07660 0.07675 -3.05171 D21 -0.96756 -0.00007 0.00000 0.07871 0.07863 -0.88893 D22 1.02911 0.00025 0.00000 0.07749 0.07751 1.10662 D23 -1.18741 -0.00152 0.00000 0.01764 0.01815 -1.16926 D24 0.97350 -0.00140 0.00000 0.01974 0.02002 0.99352 D25 2.97017 -0.00109 0.00000 0.01852 0.01891 2.98907 D26 -0.98877 0.00106 0.00000 0.04360 0.04312 -0.94565 D27 3.07294 0.00024 0.00000 0.03980 0.03913 3.11207 D28 0.95306 -0.00093 0.00000 0.03580 0.03516 0.98822 D29 1.22407 0.00064 0.00000 0.01477 0.01575 1.23982 D30 -0.99740 -0.00018 0.00000 0.01097 0.01175 -0.98565 D31 -3.11728 -0.00135 0.00000 0.00697 0.00778 -3.10950 D32 -3.08950 0.00110 0.00000 0.03511 0.03522 -3.05428 D33 0.97221 0.00028 0.00000 0.03131 0.03122 1.00343 D34 -1.14767 -0.00089 0.00000 0.02730 0.02725 -1.12042 D35 0.33153 -0.00050 0.00000 -0.06910 -0.06907 0.26245 D36 2.49267 -0.00018 0.00000 -0.07395 -0.07401 2.41867 D37 -1.75783 -0.00008 0.00000 -0.07226 -0.07226 -1.83009 D38 -1.81627 -0.00042 0.00000 -0.07342 -0.07326 -1.88953 D39 0.34488 -0.00010 0.00000 -0.07826 -0.07819 0.26668 D40 2.37756 0.00000 0.00000 -0.07657 -0.07644 2.30112 D41 2.44940 -0.00053 0.00000 -0.07393 -0.07390 2.37550 D42 -1.67264 -0.00021 0.00000 -0.07878 -0.07883 -1.75147 D43 0.36004 -0.00012 0.00000 -0.07708 -0.07708 0.28296 D44 -0.66565 0.00053 0.00000 0.00325 0.00323 -0.66242 D45 -3.09790 0.00017 0.00000 0.00057 0.00051 -3.09739 D46 1.33251 0.00002 0.00000 -0.01609 -0.01610 1.31641 D47 -2.82471 0.00046 0.00000 0.00606 0.00609 -2.81862 D48 1.02622 0.00010 0.00000 0.00337 0.00337 1.02959 D49 -0.82655 -0.00006 0.00000 -0.01329 -0.01323 -0.83979 D50 1.44086 0.00040 0.00000 0.00599 0.00598 1.44684 D51 -0.99139 0.00004 0.00000 0.00330 0.00326 -0.98814 D52 -2.84417 -0.00011 0.00000 -0.01335 -0.01335 -2.85751 D53 1.10170 0.00015 0.00000 0.03303 0.03227 1.13397 D54 -0.85085 -0.00096 0.00000 0.01898 0.01850 -0.83234 D55 -2.95409 0.00001 0.00000 0.02806 0.02752 -2.92657 D56 -1.04648 -0.00017 0.00000 0.03911 0.03851 -1.00796 D57 -2.99903 -0.00128 0.00000 0.02505 0.02475 -2.97427 D58 1.18092 -0.00031 0.00000 0.03413 0.03377 1.21469 D59 -3.08086 0.00007 0.00000 0.03773 0.03732 -3.04354 D60 1.24977 -0.00104 0.00000 0.02367 0.02356 1.27333 D61 -0.85347 -0.00007 0.00000 0.03275 0.03258 -0.82089 D62 -0.06204 -0.00058 0.00000 -0.03824 -0.03908 -0.10111 D63 1.87882 -0.00024 0.00000 -0.01832 -0.01886 1.85996 D64 -2.02249 0.00015 0.00000 -0.03564 -0.03627 -2.05876 D65 1.44797 -0.00087 0.00000 -0.02195 -0.02229 1.42568 D66 -2.89436 -0.00053 0.00000 -0.00202 -0.00207 -2.89644 D67 -0.51249 -0.00014 0.00000 -0.01935 -0.01948 -0.53197 D68 -1.82852 -0.00101 0.00000 -0.03828 -0.03848 -1.86700 D69 0.11233 -0.00067 0.00000 -0.01835 -0.01826 0.09408 D70 2.49421 -0.00028 0.00000 -0.03568 -0.03567 2.45854 D71 -1.84155 0.00018 0.00000 -0.01047 -0.00993 -1.85148 D72 1.32383 -0.00011 0.00000 -0.00651 -0.00607 1.31776 D73 -0.07123 0.00030 0.00000 0.01569 0.01551 -0.05572 D74 3.09414 0.00001 0.00000 0.01964 0.01937 3.11352 D75 2.94469 0.00015 0.00000 0.00077 0.00078 2.94547 D76 -0.17312 -0.00014 0.00000 0.00473 0.00464 -0.16847 D77 1.93706 -0.00010 0.00000 0.01478 0.01478 1.95184 D78 -1.20720 -0.00016 0.00000 0.01216 0.01217 -1.19503 D79 -0.11904 0.00077 0.00000 0.01491 0.01499 -0.10404 D80 3.01988 0.00070 0.00000 0.01230 0.01239 3.03227 D81 -2.53369 -0.00025 0.00000 0.02631 0.02613 -2.50756 D82 0.60523 -0.00031 0.00000 0.02370 0.02352 0.62876 D83 0.07781 -0.00073 0.00000 -0.00625 -0.00634 0.07148 D84 -3.06158 -0.00068 0.00000 -0.00411 -0.00421 -3.06579 D85 -0.00759 0.00033 0.00000 -0.00489 -0.00482 -0.01241 D86 3.11611 0.00054 0.00000 -0.00798 -0.00786 3.10826 Item Value Threshold Converged? Maximum Force 0.007663 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.336886 0.001800 NO RMS Displacement 0.045538 0.001200 NO Predicted change in Energy=-9.853818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504353 0.696822 -1.051919 2 6 0 1.787266 -0.685623 -1.102071 3 6 0 1.969229 -1.392267 0.056212 4 6 0 2.180928 -0.756066 1.372433 5 6 0 1.943638 0.743738 1.394011 6 6 0 1.201233 1.274811 0.195912 7 1 0 2.049616 -2.492832 0.036651 8 1 0 1.776997 -1.197237 -2.078567 9 1 0 1.370493 1.270477 -1.982628 10 1 0 1.526040 -1.263209 2.133997 11 1 0 3.241264 -0.967029 1.692690 12 1 0 1.394457 1.024095 2.331325 13 1 0 2.938112 1.269604 1.428563 14 1 0 1.081442 2.381759 0.217566 15 6 0 -0.641280 -0.625961 0.641533 16 6 0 -0.517566 0.772134 0.491503 17 6 0 -1.226986 1.084128 -0.812295 18 8 0 -1.605441 -0.105062 -1.429636 19 1 0 -0.458304 -1.223557 1.528283 20 1 0 -0.694031 1.460340 1.339640 21 6 0 -1.267014 -1.178871 -0.553448 22 8 0 -1.580368 -2.288785 -0.959086 23 8 0 -1.512813 2.127066 -1.380779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411988 0.000000 3 C 2.410054 1.368970 0.000000 4 C 2.906221 2.506612 1.477161 0.000000 5 C 2.485507 2.880617 2.520492 1.518613 0.000000 6 C 1.408203 2.423118 2.778964 2.543318 1.506202 7 H 3.414116 2.152097 1.103670 2.194975 3.511275 8 H 2.171590 1.102451 2.152272 3.502456 3.981703 9 H 1.101462 2.185270 3.406694 4.002514 3.465205 10 H 3.740622 3.297572 2.128441 1.125190 2.179405 11 H 3.649402 3.162908 2.115883 1.127556 2.167894 12 H 3.400812 3.855599 3.368279 2.169558 1.121943 13 H 2.921735 3.398746 3.147641 2.163289 1.125481 14 H 2.151618 3.412985 3.880397 3.519735 2.193289 15 C 3.036655 2.990243 2.782909 2.918218 3.020613 16 C 2.544794 3.158605 3.325396 3.223865 2.621613 17 C 2.769051 3.507379 4.135533 4.446710 3.877695 18 O 3.233653 3.457573 4.079572 4.755207 4.614045 19 H 3.767934 3.500104 2.844007 2.684843 3.107670 20 H 3.336975 4.089492 4.108224 3.630278 2.733820 21 C 3.383367 3.142119 3.300075 3.971912 4.218686 22 O 4.293946 3.732497 3.799239 4.683221 5.210747 23 O 3.355151 4.345046 5.155120 5.434735 4.643287 6 7 8 9 10 6 C 0.000000 7 H 3.865263 0.000000 8 H 3.408194 2.495403 0.000000 9 H 2.185110 4.324487 2.502811 0.000000 10 H 3.209863 2.486959 4.220549 4.836358 0.000000 11 H 3.380520 2.547659 4.052093 4.691927 1.795680 12 H 2.158745 4.250122 4.952555 4.321050 2.299568 13 H 2.129837 4.108866 4.442236 3.754152 2.984414 14 H 1.113622 4.973101 4.308740 2.481805 4.142001 15 C 2.684467 3.330467 3.684205 3.811814 2.707546 16 C 1.815028 4.178196 3.968463 3.151894 3.319146 17 C 2.636113 4.924579 3.978943 2.855049 4.665810 18 O 3.524752 4.605528 3.613148 3.324769 4.883335 19 H 3.281939 3.182089 4.243423 4.678804 2.075110 20 H 2.221386 4.985273 4.985262 3.916091 3.602421 21 C 3.560104 3.615902 3.404751 3.872764 3.876935 22 O 4.665891 3.769604 3.703595 4.735353 4.502081 23 O 3.252436 6.003621 4.728715 3.067478 5.751716 11 12 13 14 15 11 H 0.000000 12 H 2.789825 0.000000 13 H 2.272486 1.805028 0.000000 14 H 4.249141 2.531641 2.480046 0.000000 15 C 4.036756 3.118061 4.126091 3.491976 0.000000 16 C 4.312347 2.665382 3.614868 2.285336 1.411554 17 C 5.517921 4.093643 4.733275 2.841356 2.319714 18 O 5.829447 4.941580 5.541019 4.014586 2.343221 19 H 3.712094 3.021513 4.214433 4.133655 1.084863 20 H 4.637166 2.352770 3.638234 2.293549 2.200633 21 C 5.041288 4.500933 5.254188 4.334489 1.457818 22 O 5.659248 5.536385 6.227332 5.503065 2.491757 23 O 6.451425 4.842363 5.332765 3.057733 3.525404 16 17 18 19 20 16 C 0.000000 17 C 1.516742 0.000000 18 O 2.375652 1.392304 0.000000 19 H 2.249713 3.375588 3.363963 0.000000 20 H 1.106392 2.248645 3.309085 2.700825 0.000000 21 C 2.336667 2.278106 1.426640 2.233745 3.298109 22 O 3.550068 3.394550 2.233985 2.929291 4.486164 23 O 2.516306 1.221716 2.234583 4.560845 2.918151 21 22 23 21 C 0.000000 22 O 1.222556 0.000000 23 O 3.416739 4.436454 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734416 -0.801866 -1.328032 2 6 0 -1.067206 0.556223 -1.524388 3 6 0 -1.802307 1.226511 -0.583953 4 6 0 -2.534350 0.552888 0.507995 5 6 0 -2.220565 -0.925115 0.660413 6 6 0 -0.981741 -1.377726 -0.066981 7 1 0 -1.947433 2.318155 -0.657026 8 1 0 -0.657761 1.084504 -2.401127 9 1 0 -0.154302 -1.347214 -2.089138 10 1 0 -2.331274 1.093927 1.473443 11 1 0 -3.638017 0.678214 0.314101 12 1 0 -2.131620 -1.180284 1.749328 13 1 0 -3.082146 -1.524416 0.253935 14 1 0 -0.801994 -2.472825 0.025773 15 6 0 0.316341 0.647272 1.124964 16 6 0 0.378181 -0.753262 0.960143 17 6 0 1.618721 -0.988025 0.119634 18 8 0 2.143966 0.236958 -0.282913 19 1 0 -0.289548 1.213601 1.824318 20 1 0 0.205854 -1.441358 1.809220 21 6 0 1.368790 1.266653 0.328752 22 8 0 1.746922 2.403951 0.087482 23 8 0 2.206555 -1.996361 -0.241334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2514784 0.8216713 0.6392448 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2901411446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.008985 0.006583 0.006196 Ang= 1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.385939896411E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000346674 -0.005032752 -0.000767778 2 6 0.002622606 0.002842053 0.000389799 3 6 -0.009231966 0.001352270 -0.001608869 4 6 0.002235858 -0.000010144 0.001818878 5 6 -0.000222170 0.001308882 0.000338726 6 6 0.003055621 0.001551903 0.001142180 7 1 -0.000565087 0.000494595 -0.000433538 8 1 0.000943103 0.000242546 0.000082478 9 1 -0.000611089 -0.000600484 0.000257431 10 1 0.000375574 0.000088912 0.000374788 11 1 0.000195505 0.000350635 -0.000121676 12 1 -0.000109254 -0.000222951 0.000088434 13 1 -0.000179513 0.000205146 0.000116821 14 1 0.000425635 0.000179822 -0.000713589 15 6 0.005781969 -0.005328478 -0.000608242 16 6 -0.002397453 0.001189207 0.000264826 17 6 0.000257122 0.001786722 -0.000152762 18 8 -0.001094107 -0.000986078 0.000077182 19 1 0.000063022 0.000405687 0.000275119 20 1 -0.000466551 0.000141533 0.000179323 21 6 -0.002102310 -0.000315915 -0.000999082 22 8 0.000735688 0.000450230 -0.000154486 23 8 0.000634474 -0.000093342 0.000154036 ------------------------------------------------------------------- Cartesian Forces: Max 0.009231966 RMS 0.001864997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003940528 RMS 0.000723283 Search for a saddle point. Step number 98 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 97 98 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02650 -0.00342 0.00376 0.00556 0.00916 Eigenvalues --- 0.01079 0.01540 0.01642 0.01897 0.02083 Eigenvalues --- 0.02609 0.02774 0.03139 0.03220 0.03380 Eigenvalues --- 0.03687 0.03809 0.03969 0.04065 0.04190 Eigenvalues --- 0.04554 0.04816 0.05127 0.05635 0.06080 Eigenvalues --- 0.06426 0.06744 0.06892 0.07481 0.08607 Eigenvalues --- 0.09633 0.09762 0.10169 0.11107 0.12042 Eigenvalues --- 0.13505 0.14613 0.15745 0.20786 0.22750 Eigenvalues --- 0.25602 0.27908 0.30027 0.31170 0.34662 Eigenvalues --- 0.35780 0.37785 0.38425 0.39597 0.39624 Eigenvalues --- 0.39675 0.40191 0.40207 0.40688 0.41572 Eigenvalues --- 0.43335 0.44361 0.45975 0.52086 0.58183 Eigenvalues --- 0.63621 0.93221 0.94533 Eigenvectors required to have negative eigenvalues: R16 D82 D70 D81 R8 1 -0.47409 0.27605 -0.26453 0.26235 -0.24741 D67 D48 D51 D9 D64 1 -0.18200 0.15664 0.14889 -0.14795 -0.14084 RFO step: Lambda0=5.695042207D-05 Lambda=-6.22639821D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.03773572 RMS(Int)= 0.00532242 Iteration 2 RMS(Cart)= 0.00854984 RMS(Int)= 0.00028354 Iteration 3 RMS(Cart)= 0.00001596 RMS(Int)= 0.00028331 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66827 -0.00368 0.00000 -0.00664 -0.00633 2.66194 R2 2.66112 0.00121 0.00000 -0.00713 -0.00697 2.65415 R3 2.08146 -0.00046 0.00000 -0.00142 -0.00142 2.08004 R4 2.58698 -0.00139 0.00000 0.00304 0.00319 2.59017 R5 2.08333 -0.00019 0.00000 -0.00041 -0.00041 2.08292 R6 2.79143 0.00262 0.00000 0.00485 0.00506 2.79649 R7 2.08563 -0.00053 0.00000 -0.00006 -0.00006 2.08557 R8 5.25894 -0.00394 0.00000 -0.27209 -0.27260 4.98634 R9 2.86976 0.00038 0.00000 0.00564 0.00587 2.87563 R10 2.12630 0.00000 0.00000 -0.00107 -0.00107 2.12524 R11 2.13077 0.00008 0.00000 -0.00057 -0.00057 2.13020 R12 2.84631 -0.00017 0.00000 -0.00229 -0.00227 2.84404 R13 2.12017 0.00007 0.00000 0.00007 0.00007 2.12024 R14 2.12685 -0.00006 0.00000 0.00001 0.00001 2.12686 R15 2.10444 0.00012 0.00000 -0.00456 -0.00456 2.09988 R16 3.42991 0.00212 0.00000 0.06338 0.06360 3.49351 R17 2.66745 0.00252 0.00000 0.00059 0.00015 2.66760 R18 2.05009 0.00001 0.00000 0.00025 0.00025 2.05035 R19 2.75488 0.00146 0.00000 0.00836 0.00831 2.76319 R20 2.86623 0.00010 0.00000 -0.00232 -0.00227 2.86396 R21 2.09078 0.00030 0.00000 -0.00495 -0.00495 2.08583 R22 2.63107 0.00119 0.00000 0.00269 0.00272 2.63379 R23 2.30871 -0.00030 0.00000 -0.00098 -0.00098 2.30773 R24 2.69596 0.00010 0.00000 -0.00863 -0.00866 2.68730 R25 2.31030 -0.00055 0.00000 -0.00022 -0.00022 2.31008 A1 2.06742 0.00067 0.00000 -0.01089 -0.01064 2.05678 A2 2.09931 -0.00060 0.00000 0.00352 0.00337 2.10268 A3 2.10461 -0.00004 0.00000 0.00550 0.00533 2.10994 A4 2.09667 0.00011 0.00000 -0.00160 -0.00139 2.09528 A5 2.07596 -0.00004 0.00000 0.00216 0.00201 2.07797 A6 2.10729 -0.00010 0.00000 -0.00162 -0.00177 2.10552 A7 2.15393 0.00028 0.00000 -0.00101 -0.00285 2.15108 A8 2.10531 -0.00039 0.00000 -0.00673 -0.00649 2.09881 A9 1.48181 0.00092 0.00000 0.02965 0.03002 1.51183 A10 2.02065 0.00003 0.00000 0.00506 0.00610 2.02675 A11 1.39837 0.00097 0.00000 0.05162 0.05205 1.45042 A12 1.92478 -0.00097 0.00000 -0.05551 -0.05597 1.86882 A13 1.99943 -0.00075 0.00000 -0.00822 -0.00821 1.99122 A14 1.90240 0.00038 0.00000 0.00606 0.00614 1.90853 A15 1.88312 0.00042 0.00000 0.00015 0.00007 1.88319 A16 1.92258 0.00016 0.00000 -0.00021 -0.00015 1.92244 A17 1.90465 -0.00002 0.00000 0.00421 0.00415 1.90879 A18 1.84498 -0.00014 0.00000 -0.00151 -0.00151 1.84346 A19 1.99757 -0.00061 0.00000 -0.00293 -0.00297 1.99460 A20 1.91256 -0.00003 0.00000 0.00222 0.00246 1.91501 A21 1.90056 0.00039 0.00000 0.00011 -0.00010 1.90046 A22 1.91258 0.00050 0.00000 0.00070 0.00062 1.91320 A23 1.87046 -0.00012 0.00000 -0.00008 0.00003 1.87049 A24 1.86514 -0.00010 0.00000 0.00009 0.00008 1.86522 A25 2.04209 0.00019 0.00000 0.00785 0.00699 2.04908 A26 2.03574 0.00018 0.00000 0.01318 0.01314 2.04888 A27 1.80748 -0.00082 0.00000 -0.02090 -0.02059 1.78689 A28 1.96929 -0.00033 0.00000 0.00501 0.00502 1.97431 A29 1.81272 0.00042 0.00000 -0.02008 -0.01990 1.79282 A30 1.74189 0.00039 0.00000 0.00450 0.00429 1.74618 A31 1.73977 0.00009 0.00000 0.02971 0.02911 1.76888 A32 1.43238 -0.00001 0.00000 0.00679 0.00701 1.43939 A33 1.69692 0.00043 0.00000 -0.02243 -0.02201 1.67491 A34 2.23660 0.00005 0.00000 -0.00224 -0.00261 2.23399 A35 1.90302 -0.00058 0.00000 -0.00778 -0.00753 1.89550 A36 2.13351 0.00046 0.00000 0.00770 0.00769 2.14121 A37 1.95478 -0.00082 0.00000 -0.00664 -0.00672 1.94806 A38 1.81931 0.00031 0.00000 -0.01863 -0.01864 1.80067 A39 1.67459 0.00013 0.00000 -0.01282 -0.01258 1.66201 A40 1.82772 0.00010 0.00000 0.00431 0.00420 1.83192 A41 2.11840 0.00060 0.00000 0.01328 0.01297 2.13137 A42 2.04474 -0.00044 0.00000 0.01177 0.01140 2.05615 A43 1.90984 0.00005 0.00000 -0.00067 -0.00065 1.90920 A44 2.32542 -0.00041 0.00000 0.00318 0.00317 2.32859 A45 2.04791 0.00036 0.00000 -0.00253 -0.00254 2.04537 A46 1.88187 0.00039 0.00000 -0.00127 -0.00134 1.88053 A47 1.89629 0.00011 0.00000 0.00537 0.00523 1.90153 A48 2.38374 0.00000 0.00000 -0.00903 -0.00898 2.37477 A49 2.00287 -0.00011 0.00000 0.00349 0.00354 2.00642 D1 -0.17770 0.00100 0.00000 0.00040 0.00041 -0.17728 D2 2.87779 0.00075 0.00000 -0.01370 -0.01368 2.86410 D3 3.12764 0.00081 0.00000 0.01274 0.01270 3.14034 D4 -0.10006 0.00056 0.00000 -0.00135 -0.00140 -0.10146 D5 0.63198 -0.00006 0.00000 0.02671 0.02666 0.65864 D6 3.04010 -0.00015 0.00000 0.06307 0.06314 3.10324 D7 -1.34980 -0.00011 0.00000 0.06126 0.06105 -1.28874 D8 -2.67387 0.00008 0.00000 0.01413 0.01412 -2.65975 D9 -0.26576 -0.00002 0.00000 0.05049 0.05061 -0.21515 D10 1.62753 0.00002 0.00000 0.04869 0.04852 1.67605 D11 -0.24140 -0.00137 0.00000 -0.05204 -0.05203 -0.29344 D12 2.99106 -0.00023 0.00000 -0.01531 -0.01540 2.97566 D13 1.06097 0.00040 0.00000 0.03268 0.03282 1.09379 D14 2.98786 -0.00111 0.00000 -0.03787 -0.03790 2.94996 D15 -0.06286 0.00002 0.00000 -0.00114 -0.00126 -0.06413 D16 -1.99295 0.00065 0.00000 0.04685 0.04695 -1.94600 D17 0.17670 0.00096 0.00000 0.07475 0.07462 0.25132 D18 2.33949 0.00092 0.00000 0.07328 0.07328 2.41276 D19 -1.94815 0.00117 0.00000 0.07468 0.07467 -1.87348 D20 -3.05171 -0.00015 0.00000 0.03910 0.03880 -3.01291 D21 -0.88893 -0.00018 0.00000 0.03763 0.03745 -0.85147 D22 1.10662 0.00007 0.00000 0.03903 0.03885 1.14547 D23 -1.16926 -0.00079 0.00000 0.00060 0.00064 -1.16862 D24 0.99352 -0.00082 0.00000 -0.00087 -0.00071 0.99282 D25 2.98907 -0.00057 0.00000 0.00052 0.00069 2.98976 D26 -0.94565 0.00021 0.00000 0.00252 0.00209 -0.94355 D27 3.11207 0.00016 0.00000 0.00538 0.00468 3.11674 D28 0.98822 -0.00027 0.00000 -0.00475 -0.00539 0.98282 D29 1.23982 0.00002 0.00000 -0.01870 -0.01776 1.22207 D30 -0.98565 -0.00003 0.00000 -0.01584 -0.01517 -1.00082 D31 -3.10950 -0.00046 0.00000 -0.02597 -0.02524 -3.13474 D32 -3.05428 0.00039 0.00000 0.00503 0.00493 -3.04935 D33 1.00343 0.00035 0.00000 0.00790 0.00752 1.01095 D34 -1.12042 -0.00008 0.00000 -0.00224 -0.00256 -1.12297 D35 0.26245 -0.00033 0.00000 -0.04909 -0.04893 0.21352 D36 2.41867 -0.00014 0.00000 -0.04856 -0.04836 2.37030 D37 -1.83009 -0.00005 0.00000 -0.04715 -0.04695 -1.87704 D38 -1.88953 -0.00039 0.00000 -0.05088 -0.05088 -1.94041 D39 0.26668 -0.00021 0.00000 -0.05034 -0.05031 0.21637 D40 2.30112 -0.00012 0.00000 -0.04893 -0.04890 2.25222 D41 2.37550 -0.00031 0.00000 -0.05135 -0.05136 2.32414 D42 -1.75147 -0.00012 0.00000 -0.05082 -0.05079 -1.80226 D43 0.28296 -0.00003 0.00000 -0.04941 -0.04938 0.23359 D44 -0.66242 0.00024 0.00000 -0.00129 -0.00106 -0.66348 D45 -3.09739 0.00014 0.00000 -0.03957 -0.03930 -3.13669 D46 1.31641 -0.00040 0.00000 -0.03632 -0.03586 1.28055 D47 -2.81862 0.00034 0.00000 -0.00264 -0.00261 -2.82124 D48 1.02959 0.00023 0.00000 -0.04092 -0.04085 0.98874 D49 -0.83979 -0.00030 0.00000 -0.03767 -0.03742 -0.87721 D50 1.44684 0.00027 0.00000 -0.00305 -0.00304 1.44380 D51 -0.98814 0.00017 0.00000 -0.04133 -0.04128 -1.02941 D52 -2.85751 -0.00037 0.00000 -0.03809 -0.03785 -2.89536 D53 1.13397 -0.00077 0.00000 -0.01392 -0.01371 1.12026 D54 -0.83234 -0.00069 0.00000 -0.00586 -0.00575 -0.83809 D55 -2.92657 -0.00036 0.00000 -0.00891 -0.00884 -2.93541 D56 -1.00796 -0.00080 0.00000 -0.00442 -0.00428 -1.01224 D57 -2.97427 -0.00072 0.00000 0.00363 0.00369 -2.97059 D58 1.21469 -0.00038 0.00000 0.00059 0.00059 1.21528 D59 -3.04354 -0.00072 0.00000 -0.00509 -0.00493 -3.04847 D60 1.27333 -0.00064 0.00000 0.00297 0.00303 1.27636 D61 -0.82089 -0.00030 0.00000 -0.00008 -0.00006 -0.82095 D62 -0.10111 -0.00023 0.00000 0.00447 0.00464 -0.09647 D63 1.85996 -0.00018 0.00000 -0.01795 -0.01781 1.84214 D64 -2.05876 -0.00014 0.00000 0.01824 0.01848 -2.04028 D65 1.42568 -0.00017 0.00000 0.03598 0.03586 1.46154 D66 -2.89644 -0.00012 0.00000 0.01356 0.01341 -2.88303 D67 -0.53197 -0.00009 0.00000 0.04975 0.04970 -0.48227 D68 -1.86700 -0.00059 0.00000 0.01925 0.01934 -1.84765 D69 0.09408 -0.00054 0.00000 -0.00318 -0.00312 0.09096 D70 2.45854 -0.00050 0.00000 0.03301 0.03318 2.49172 D71 -1.85148 0.00012 0.00000 -0.01456 -0.01428 -1.86576 D72 1.31776 -0.00020 0.00000 -0.00584 -0.00561 1.31215 D73 -0.05572 0.00026 0.00000 0.00726 0.00719 -0.04853 D74 3.11352 -0.00006 0.00000 0.01598 0.01586 3.12937 D75 2.94547 -0.00016 0.00000 -0.00921 -0.00924 2.93623 D76 -0.16847 -0.00048 0.00000 -0.00049 -0.00057 -0.16905 D77 1.95184 -0.00007 0.00000 -0.01597 -0.01601 1.93583 D78 -1.19503 -0.00016 0.00000 -0.02010 -0.02013 -1.21516 D79 -0.10404 0.00067 0.00000 -0.00235 -0.00233 -0.10637 D80 3.03227 0.00059 0.00000 -0.00648 -0.00646 3.02582 D81 -2.50756 0.00010 0.00000 -0.03769 -0.03775 -2.54531 D82 0.62876 0.00002 0.00000 -0.04182 -0.04188 0.58688 D83 0.07148 -0.00051 0.00000 0.00640 0.00635 0.07783 D84 -3.06579 -0.00044 0.00000 0.00978 0.00970 -3.05609 D85 -0.01241 0.00021 0.00000 -0.00827 -0.00822 -0.02063 D86 3.10826 0.00046 0.00000 -0.01510 -0.01508 3.09318 Item Value Threshold Converged? Maximum Force 0.003941 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.307704 0.001800 NO RMS Displacement 0.044035 0.001200 NO Predicted change in Energy=-2.105818D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508685 0.716536 -1.050934 2 6 0 1.729605 -0.674076 -1.091663 3 6 0 1.870638 -1.381093 0.074074 4 6 0 2.163384 -0.745591 1.378053 5 6 0 1.956563 0.761916 1.394635 6 6 0 1.223982 1.299347 0.194834 7 1 0 1.886786 -2.484475 0.056702 8 1 0 1.691437 -1.194003 -2.062819 9 1 0 1.395614 1.291339 -1.982804 10 1 0 1.539132 -1.231047 2.177694 11 1 0 3.233466 -0.979036 1.644758 12 1 0 1.415022 1.059510 2.331127 13 1 0 2.961780 1.267285 1.424033 14 1 0 1.088002 2.401807 0.224380 15 6 0 -0.602632 -0.651131 0.633177 16 6 0 -0.514994 0.751527 0.500594 17 6 0 -1.211066 1.065036 -0.808627 18 8 0 -1.546819 -0.125505 -1.450814 19 1 0 -0.427268 -1.250461 1.520458 20 1 0 -0.687055 1.433301 1.351415 21 6 0 -1.201276 -1.198205 -0.583544 22 8 0 -1.490927 -2.310936 -0.998631 23 8 0 -1.520792 2.106430 -1.366206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408640 0.000000 3 C 2.407633 1.370659 0.000000 4 C 2.909711 2.508540 1.479839 0.000000 5 C 2.486657 2.880150 2.518681 1.521718 0.000000 6 C 1.404515 2.409383 2.759982 2.542489 1.505001 7 H 3.408268 2.149650 1.103637 2.201407 3.511978 8 H 2.169670 1.102236 2.152539 3.501915 3.981194 9 H 1.100711 2.183698 3.405625 4.004236 3.464397 10 H 3.770682 3.321926 2.134860 1.124626 2.181589 11 H 3.621683 3.137291 2.118018 1.127255 2.173467 12 H 3.400696 3.849646 3.355357 2.174117 1.121982 13 H 2.922374 3.408206 3.166526 2.165922 1.125488 14 H 2.154887 3.406565 3.865934 3.520443 2.193887 15 C 3.027277 2.900851 2.638656 2.866114 3.020927 16 C 2.550243 3.099331 3.228192 3.191395 2.628310 17 C 2.752674 3.428144 4.032320 4.409858 3.870416 18 O 3.194534 3.341389 3.947252 4.706655 4.599759 19 H 3.772142 3.436205 2.718357 2.643227 3.122202 20 H 3.332613 4.031119 4.011759 3.587936 2.727883 21 C 3.350907 3.020425 3.146834 3.920926 4.210370 22 O 4.262159 3.613834 3.649030 4.631730 5.201474 23 O 3.347975 4.286219 5.073363 5.407230 4.639177 6 7 8 9 10 6 C 0.000000 7 H 3.843917 0.000000 8 H 3.395925 2.489147 0.000000 9 H 2.184406 4.319445 2.504164 0.000000 10 H 3.230161 2.488082 4.243409 4.867522 0.000000 11 H 3.366204 2.569399 4.021217 4.657414 1.793962 12 H 2.158185 4.237381 4.945855 4.320199 2.299043 13 H 2.128826 4.135325 4.453072 3.749666 2.972136 14 H 1.111208 4.953981 4.304099 2.489865 4.149287 15 C 2.707956 3.144945 3.581321 3.822242 2.703514 16 C 1.848684 4.054294 3.901860 3.179478 3.310996 17 C 2.644106 4.790043 3.885972 2.867872 4.664085 18 O 3.523592 4.430236 3.464469 3.308833 4.889927 19 H 3.314427 3.003368 4.163169 4.696434 2.073418 20 H 2.237786 4.863118 4.921072 3.933787 3.568949 21 C 3.567285 3.405956 3.249009 3.860000 3.890418 22 O 4.672176 3.542992 3.536591 4.719862 4.520670 23 O 3.259144 5.891746 4.657955 3.090306 5.749879 11 12 13 14 15 11 H 0.000000 12 H 2.816649 0.000000 13 H 2.273431 1.805117 0.000000 14 H 4.248599 2.519342 2.497469 0.000000 15 C 3.980762 3.143287 4.124416 3.513658 0.000000 16 C 4.284263 2.677810 3.634103 2.317178 1.411633 17 C 5.472768 4.093216 4.736911 2.853029 2.322545 18 O 5.758664 4.947711 5.525584 4.016947 2.347507 19 H 3.672886 3.063851 4.223031 4.161121 1.084997 20 H 4.612582 2.349103 3.653332 2.314960 2.206321 21 C 4.967928 4.520797 5.238325 4.342076 1.462216 22 O 5.575065 5.558033 6.204802 5.509680 2.491348 23 O 6.417864 4.835836 5.346312 3.069694 3.527703 16 17 18 19 20 16 C 0.000000 17 C 1.515540 0.000000 18 O 2.375256 1.393744 0.000000 19 H 2.248506 3.376463 3.368588 0.000000 20 H 1.103774 2.252995 3.319873 2.701601 0.000000 21 C 2.334051 2.274427 1.422056 2.242465 3.306557 22 O 3.546660 3.392876 2.232420 2.932880 4.493132 23 O 2.516413 1.221199 2.233690 4.560411 2.921247 21 22 23 21 C 0.000000 22 O 1.222441 0.000000 23 O 3.411050 4.432733 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715087 -0.798890 -1.345465 2 6 0 -0.968486 0.578315 -1.498310 3 6 0 -1.679224 1.255731 -0.541929 4 6 0 -2.513422 0.582147 0.478034 5 6 0 -2.254581 -0.912091 0.604050 6 6 0 -1.015986 -1.387732 -0.106358 7 1 0 -1.747037 2.356777 -0.575311 8 1 0 -0.508334 1.116844 -2.342804 9 1 0 -0.146103 -1.349997 -2.109732 10 1 0 -2.365530 1.086120 1.472480 11 1 0 -3.594723 0.752822 0.209034 12 1 0 -2.199980 -1.196810 1.687931 13 1 0 -3.126052 -1.471299 0.162973 14 1 0 -0.848322 -2.481623 -0.005989 15 6 0 0.279148 0.650112 1.119549 16 6 0 0.342579 -0.752631 0.974652 17 6 0 1.587802 -1.004718 0.148374 18 8 0 2.118384 0.213479 -0.272339 19 1 0 -0.325192 1.223151 1.814976 20 1 0 0.133221 -1.439273 1.813110 21 6 0 1.346962 1.250320 0.321050 22 8 0 1.734725 2.384285 0.079954 23 8 0 2.180619 -2.017775 -0.188684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2560433 0.8444489 0.6492239 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9891264012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.000944 0.008408 0.006652 Ang= -1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.407197794304E-01 A.U. after 15 cycles NFock= 14 Conv=0.22D-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 -0.000036284 -0.006158575 -0.002666821 2 6 0.003733416 0.003652655 -0.002614164 3 6 -0.011611257 0.000814083 0.002145813 4 6 0.001694546 0.001192074 0.000462551 5 6 0.000312653 -0.000215260 0.000342237 6 6 0.003347036 0.002639692 0.004446338 7 1 -0.000701045 0.000620984 0.000336876 8 1 0.001100834 0.000067188 -0.000181638 9 1 -0.000720776 -0.000400260 0.000097010 10 1 0.000401995 0.000158879 0.000266978 11 1 0.000210959 0.000696521 -0.000389942 12 1 -0.000035064 -0.000408555 -0.000033528 13 1 -0.000229737 0.000097876 0.000171301 14 1 0.000148648 0.000440357 -0.000796493 15 6 0.010012912 -0.004285990 -0.003166583 16 6 -0.003394252 0.001504605 -0.000620553 17 6 0.000330462 0.002510130 0.001634846 18 8 -0.001281992 -0.000792033 -0.000101255 19 1 -0.000967271 -0.000129016 0.000208402 20 1 -0.000920418 0.000262066 0.000373020 21 6 -0.002966710 -0.002573691 0.000704078 22 8 0.000904097 -0.000054383 -0.000535380 23 8 0.000667249 0.000360652 -0.000083094 ------------------------------------------------------------------- Cartesian Forces: Max 0.011611257 RMS 0.002527479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005540696 RMS 0.000928102 Search for a saddle point. Step number 99 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 98 99 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02712 -0.00402 0.00375 0.00556 0.00915 Eigenvalues --- 0.01080 0.01537 0.01638 0.01899 0.02082 Eigenvalues --- 0.02620 0.02772 0.03142 0.03231 0.03403 Eigenvalues --- 0.03683 0.03822 0.03969 0.04075 0.04200 Eigenvalues --- 0.04540 0.04821 0.05104 0.05636 0.06068 Eigenvalues --- 0.06425 0.06746 0.06891 0.07508 0.08609 Eigenvalues --- 0.09628 0.09743 0.10168 0.11123 0.11961 Eigenvalues --- 0.13585 0.14638 0.15857 0.20805 0.22733 Eigenvalues --- 0.25610 0.27926 0.30019 0.31165 0.34660 Eigenvalues --- 0.35792 0.37786 0.38426 0.39594 0.39623 Eigenvalues --- 0.39675 0.40190 0.40210 0.40688 0.41577 Eigenvalues --- 0.43335 0.44368 0.45988 0.52091 0.58133 Eigenvalues --- 0.63681 0.93220 0.94532 Eigenvectors required to have negative eigenvalues: R16 R8 D82 D70 D81 1 -0.43320 -0.38316 0.25287 -0.24674 0.24190 D67 D11 D48 D17 D68 1 -0.15461 -0.13526 0.13344 0.13097 -0.13059 RFO step: Lambda0=5.691696540D-04 Lambda=-8.29916608D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.03649908 RMS(Int)= 0.00327179 Iteration 2 RMS(Cart)= 0.00523044 RMS(Int)= 0.00029626 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00029622 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66194 -0.00351 0.00000 -0.00072 -0.00054 2.66140 R2 2.65415 0.00402 0.00000 -0.00998 -0.00979 2.64436 R3 2.08004 -0.00022 0.00000 -0.00082 -0.00082 2.07922 R4 2.59017 0.00138 0.00000 0.00465 0.00462 2.59479 R5 2.08292 0.00009 0.00000 -0.00050 -0.00050 2.08242 R6 2.79649 0.00157 0.00000 0.00379 0.00383 2.80032 R7 2.08557 -0.00064 0.00000 -0.00142 -0.00142 2.08415 R8 4.98634 -0.00554 0.00000 -0.24312 -0.24336 4.74298 R9 2.87563 -0.00131 0.00000 -0.00356 -0.00336 2.87227 R10 2.12524 -0.00010 0.00000 -0.00074 -0.00074 2.12449 R11 2.13020 -0.00004 0.00000 -0.00096 -0.00096 2.12924 R12 2.84404 -0.00046 0.00000 -0.01106 -0.01090 2.83314 R13 2.12024 -0.00012 0.00000 0.00020 0.00020 2.12044 R14 2.12686 -0.00016 0.00000 0.00063 0.00063 2.12749 R15 2.09988 0.00040 0.00000 -0.00702 -0.00702 2.09286 R16 3.49351 0.00262 0.00000 0.12970 0.12971 3.62322 R17 2.66760 0.00293 0.00000 -0.01059 -0.01083 2.65677 R18 2.05035 0.00009 0.00000 0.00173 0.00173 2.05208 R19 2.76319 0.00121 0.00000 0.01207 0.01195 2.77514 R20 2.86396 -0.00112 0.00000 -0.01096 -0.01077 2.85319 R21 2.08583 0.00059 0.00000 -0.00785 -0.00785 2.07798 R22 2.63379 0.00228 0.00000 0.00795 0.00793 2.64173 R23 2.30773 0.00018 0.00000 -0.00073 -0.00073 2.30700 R24 2.68730 0.00119 0.00000 -0.00266 -0.00285 2.68444 R25 2.31008 0.00002 0.00000 -0.00156 -0.00156 2.30852 A1 2.05678 0.00059 0.00000 -0.00479 -0.00423 2.05255 A2 2.10268 -0.00052 0.00000 -0.00084 -0.00113 2.10155 A3 2.10994 -0.00004 0.00000 0.00435 0.00406 2.11400 A4 2.09528 -0.00079 0.00000 -0.00615 -0.00585 2.08943 A5 2.07797 0.00043 0.00000 0.00339 0.00319 2.08116 A6 2.10552 0.00032 0.00000 0.00140 0.00120 2.10671 A7 2.15108 0.00010 0.00000 -0.00259 -0.00387 2.14721 A8 2.09881 -0.00020 0.00000 0.00342 0.00373 2.10254 A9 1.51183 0.00166 0.00000 0.03018 0.03051 1.54234 A10 2.02675 -0.00004 0.00000 -0.00412 -0.00359 2.02315 A11 1.45042 0.00062 0.00000 0.03738 0.03762 1.48804 A12 1.86882 -0.00121 0.00000 -0.04482 -0.04502 1.82380 A13 1.99122 0.00038 0.00000 -0.00210 -0.00199 1.98922 A14 1.90853 0.00008 0.00000 0.00193 0.00199 1.91052 A15 1.88319 0.00007 0.00000 0.00162 0.00150 1.88468 A16 1.92244 -0.00028 0.00000 -0.00328 -0.00332 1.91911 A17 1.90879 -0.00042 0.00000 0.00161 0.00160 1.91039 A18 1.84346 0.00016 0.00000 0.00052 0.00053 1.84400 A19 1.99460 -0.00061 0.00000 -0.00324 -0.00294 1.99167 A20 1.91501 -0.00020 0.00000 -0.00071 -0.00067 1.91434 A21 1.90046 0.00042 0.00000 0.00315 0.00294 1.90340 A22 1.91320 0.00054 0.00000 0.00479 0.00459 1.91779 A23 1.87049 -0.00003 0.00000 -0.00144 -0.00142 1.86907 A24 1.86522 -0.00009 0.00000 -0.00259 -0.00254 1.86267 A25 2.04908 0.00002 0.00000 0.01431 0.01325 2.06233 A26 2.04888 0.00011 0.00000 0.02212 0.02122 2.07009 A27 1.78689 -0.00071 0.00000 -0.02635 -0.02606 1.76083 A28 1.97431 -0.00008 0.00000 0.01164 0.01068 1.98499 A29 1.79282 0.00028 0.00000 -0.02921 -0.02906 1.76376 A30 1.74618 0.00040 0.00000 -0.01650 -0.01630 1.72988 A31 1.76888 0.00069 0.00000 0.04083 0.04036 1.80924 A32 1.43939 -0.00030 0.00000 -0.00409 -0.00413 1.43526 A33 1.67491 0.00062 0.00000 -0.02385 -0.02358 1.65134 A34 2.23399 -0.00016 0.00000 0.00393 0.00359 2.23758 A35 1.89550 0.00026 0.00000 -0.00373 -0.00329 1.89221 A36 2.14121 -0.00027 0.00000 -0.00252 -0.00271 2.13850 A37 1.94806 -0.00136 0.00000 -0.02351 -0.02364 1.92442 A38 1.80067 0.00082 0.00000 -0.01956 -0.01947 1.78120 A39 1.66201 0.00031 0.00000 -0.02844 -0.02777 1.63424 A40 1.83192 0.00030 0.00000 0.00971 0.00924 1.84116 A41 2.13137 0.00056 0.00000 0.02624 0.02511 2.15648 A42 2.05615 -0.00072 0.00000 0.01757 0.01632 2.07247 A43 1.90920 -0.00033 0.00000 -0.00361 -0.00335 1.90585 A44 2.32859 -0.00028 0.00000 0.00649 0.00634 2.33493 A45 2.04537 0.00061 0.00000 -0.00293 -0.00307 2.04230 A46 1.88053 0.00097 0.00000 0.00051 0.00039 1.88092 A47 1.90153 -0.00110 0.00000 -0.00237 -0.00255 1.89898 A48 2.37477 0.00068 0.00000 -0.00232 -0.00224 2.37253 A49 2.00642 0.00042 0.00000 0.00458 0.00468 2.01109 D1 -0.17728 0.00125 0.00000 0.01486 0.01485 -0.16244 D2 2.86410 0.00085 0.00000 -0.00044 -0.00041 2.86369 D3 3.14034 0.00108 0.00000 0.02249 0.02247 -3.12038 D4 -0.10146 0.00068 0.00000 0.00719 0.00721 -0.09425 D5 0.65864 -0.00004 0.00000 0.00084 0.00064 0.65928 D6 3.10324 -0.00001 0.00000 0.07397 0.07434 -3.10560 D7 -1.28874 0.00007 0.00000 0.04685 0.04676 -1.24198 D8 -2.65975 0.00007 0.00000 -0.00737 -0.00759 -2.66734 D9 -0.21515 0.00011 0.00000 0.06576 0.06611 -0.14904 D10 1.67605 0.00019 0.00000 0.03863 0.03853 1.71458 D11 -0.29344 -0.00165 0.00000 -0.03875 -0.03874 -0.33218 D12 2.97566 -0.00024 0.00000 -0.00647 -0.00632 2.96934 D13 1.09379 0.00021 0.00000 0.02737 0.02743 1.12122 D14 2.94996 -0.00124 0.00000 -0.02331 -0.02336 2.92660 D15 -0.06413 0.00016 0.00000 0.00897 0.00906 -0.05507 D16 -1.94600 0.00061 0.00000 0.04282 0.04281 -1.90319 D17 0.25132 0.00138 0.00000 0.05103 0.05102 0.30234 D18 2.41276 0.00135 0.00000 0.04671 0.04676 2.45952 D19 -1.87348 0.00162 0.00000 0.04917 0.04921 -1.82427 D20 -3.01291 0.00002 0.00000 0.02049 0.02046 -2.99246 D21 -0.85147 -0.00001 0.00000 0.01616 0.01620 -0.83528 D22 1.14547 0.00025 0.00000 0.01863 0.01865 1.16412 D23 -1.16862 -0.00104 0.00000 -0.01171 -0.01175 -1.18037 D24 0.99282 -0.00106 0.00000 -0.01604 -0.01601 0.97680 D25 2.98976 -0.00080 0.00000 -0.01357 -0.01356 2.97620 D26 -0.94355 -0.00024 0.00000 -0.00206 -0.00241 -0.94596 D27 3.11674 -0.00002 0.00000 -0.00492 -0.00539 3.11136 D28 0.98282 0.00031 0.00000 -0.00437 -0.00492 0.97791 D29 1.22207 -0.00054 0.00000 -0.01604 -0.01550 1.20657 D30 -1.00082 -0.00033 0.00000 -0.01890 -0.01848 -1.01930 D31 -3.13474 0.00001 0.00000 -0.01834 -0.01800 3.13044 D32 -3.04935 -0.00042 0.00000 -0.01029 -0.01025 -3.05959 D33 1.01095 -0.00021 0.00000 -0.01315 -0.01322 0.99772 D34 -1.12297 0.00013 0.00000 -0.01260 -0.01275 -1.13572 D35 0.21352 -0.00021 0.00000 -0.03930 -0.03912 0.17441 D36 2.37030 -0.00010 0.00000 -0.03591 -0.03574 2.33457 D37 -1.87704 -0.00008 0.00000 -0.03761 -0.03749 -1.91452 D38 -1.94041 -0.00038 0.00000 -0.03775 -0.03770 -1.97811 D39 0.21637 -0.00027 0.00000 -0.03436 -0.03432 0.18205 D40 2.25222 -0.00024 0.00000 -0.03606 -0.03607 2.21614 D41 2.32414 -0.00017 0.00000 -0.03745 -0.03737 2.28677 D42 -1.80226 -0.00006 0.00000 -0.03406 -0.03399 -1.83626 D43 0.23359 -0.00003 0.00000 -0.03576 -0.03575 0.19784 D44 -0.66348 0.00011 0.00000 0.01293 0.01314 -0.65033 D45 -3.13669 0.00000 0.00000 -0.06117 -0.06110 3.08539 D46 1.28055 -0.00057 0.00000 -0.03146 -0.03128 1.24927 D47 -2.82124 0.00039 0.00000 0.01249 0.01260 -2.80864 D48 0.98874 0.00029 0.00000 -0.06161 -0.06165 0.92709 D49 -0.87721 -0.00028 0.00000 -0.03190 -0.03182 -0.90903 D50 1.44380 0.00023 0.00000 0.01387 0.01402 1.45782 D51 -1.02941 0.00013 0.00000 -0.06024 -0.06023 -1.08964 D52 -2.89536 -0.00044 0.00000 -0.03052 -0.03041 -2.92577 D53 1.12026 -0.00056 0.00000 -0.01506 -0.01472 1.10554 D54 -0.83809 -0.00077 0.00000 -0.00628 -0.00612 -0.84422 D55 -2.93541 -0.00031 0.00000 -0.01088 -0.01049 -2.94590 D56 -1.01224 -0.00041 0.00000 -0.00842 -0.00845 -1.02068 D57 -2.97059 -0.00061 0.00000 0.00036 0.00015 -2.97044 D58 1.21528 -0.00016 0.00000 -0.00424 -0.00422 1.21106 D59 -3.04847 -0.00054 0.00000 -0.00615 -0.00604 -3.05451 D60 1.27636 -0.00075 0.00000 0.00263 0.00256 1.27892 D61 -0.82095 -0.00029 0.00000 -0.00197 -0.00181 -0.82276 D62 -0.09647 -0.00024 0.00000 0.00750 0.00756 -0.08891 D63 1.84214 0.00027 0.00000 -0.02042 -0.02043 1.82172 D64 -2.04028 0.00008 0.00000 0.04800 0.04855 -1.99174 D65 1.46154 -0.00012 0.00000 0.03480 0.03469 1.49623 D66 -2.88303 0.00039 0.00000 0.00688 0.00670 -2.87633 D67 -0.48227 0.00021 0.00000 0.07530 0.07568 -0.40660 D68 -1.84765 -0.00125 0.00000 0.01897 0.01895 -1.82871 D69 0.09096 -0.00074 0.00000 -0.00895 -0.00904 0.08192 D70 2.49172 -0.00092 0.00000 0.05947 0.05993 2.55165 D71 -1.86576 -0.00047 0.00000 -0.02135 -0.02104 -1.88680 D72 1.31215 -0.00081 0.00000 -0.01738 -0.01718 1.29497 D73 -0.04853 0.00055 0.00000 0.01281 0.01281 -0.03573 D74 3.12937 0.00021 0.00000 0.01678 0.01667 -3.13714 D75 2.93623 -0.00050 0.00000 -0.00124 -0.00112 2.93511 D76 -0.16905 -0.00084 0.00000 0.00273 0.00274 -0.16630 D77 1.93583 -0.00019 0.00000 -0.02769 -0.02778 1.90805 D78 -1.21516 -0.00030 0.00000 -0.03488 -0.03500 -1.25017 D79 -0.10637 0.00086 0.00000 0.00271 0.00285 -0.10353 D80 3.02582 0.00075 0.00000 -0.00448 -0.00438 3.02144 D81 -2.54531 0.00041 0.00000 -0.06675 -0.06676 -2.61207 D82 0.58688 0.00030 0.00000 -0.07394 -0.07398 0.51290 D83 0.07783 -0.00048 0.00000 0.00448 0.00442 0.08225 D84 -3.05609 -0.00038 0.00000 0.01029 0.01021 -3.04587 D85 -0.02063 0.00003 0.00000 -0.01046 -0.01041 -0.03104 D86 3.09318 0.00030 0.00000 -0.01363 -0.01350 3.07967 Item Value Threshold Converged? Maximum Force 0.005541 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.256934 0.001800 NO RMS Displacement 0.040664 0.001200 NO Predicted change in Energy=-2.692360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518182 0.731241 -1.053857 2 6 0 1.683074 -0.667029 -1.087237 3 6 0 1.784533 -1.368690 0.088685 4 6 0 2.137713 -0.733693 1.380183 5 6 0 1.972811 0.777235 1.391014 6 6 0 1.265476 1.324833 0.187886 7 1 0 1.750823 -2.471059 0.086798 8 1 0 1.618667 -1.193759 -2.053025 9 1 0 1.415672 1.302427 -1.988652 10 1 0 1.524610 -1.192516 2.203280 11 1 0 3.207845 -0.996151 1.615756 12 1 0 1.436712 1.092230 2.325068 13 1 0 2.990366 1.257837 1.423792 14 1 0 1.098699 2.418943 0.228503 15 6 0 -0.565381 -0.669202 0.625433 16 6 0 -0.528360 0.731822 0.514427 17 6 0 -1.209177 1.050722 -0.794930 18 8 0 -1.496448 -0.141504 -1.465985 19 1 0 -0.388488 -1.277958 1.507098 20 1 0 -0.673166 1.413021 1.365404 21 6 0 -1.137238 -1.217598 -0.611037 22 8 0 -1.395945 -2.331880 -1.039744 23 8 0 -1.549715 2.089201 -1.338970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408354 0.000000 3 C 2.405422 1.373104 0.000000 4 C 2.907645 2.509841 1.481865 0.000000 5 C 2.487207 2.882980 2.517241 1.519939 0.000000 6 C 1.399335 2.401633 2.744872 2.533752 1.499234 7 H 3.407336 2.153479 1.102887 2.200220 3.507375 8 H 2.171189 1.101971 2.155235 3.502569 3.983923 9 H 1.100275 2.182387 3.403859 4.002022 3.465310 10 H 3.782832 3.335977 2.137781 1.124234 2.177288 11 H 3.600788 3.120803 2.120506 1.126748 2.172721 12 H 3.399130 3.847014 3.343429 2.172144 1.122088 13 H 2.929739 3.423359 3.183580 2.166820 1.125820 14 H 2.160730 3.405274 3.851763 3.513550 2.193333 15 C 3.020346 2.826445 2.509876 2.807227 3.020052 16 C 2.578342 3.067988 3.153233 3.163102 2.650721 17 C 2.758187 3.376570 3.949256 4.372291 3.870167 18 O 3.165364 3.244841 3.832470 4.653869 4.587188 19 H 3.772368 3.375674 2.596564 2.587281 3.132575 20 H 3.334614 3.986718 3.925329 3.536897 2.721410 21 C 3.323450 2.912740 3.008186 3.863214 4.202377 22 O 4.227890 3.500621 3.509492 4.571322 5.188806 23 O 3.367096 4.255714 5.011229 5.381417 4.645671 6 7 8 9 10 6 C 0.000000 7 H 3.828130 0.000000 8 H 3.389651 2.495557 0.000000 9 H 2.181829 4.319609 2.505254 0.000000 10 H 3.235121 2.483010 4.257344 4.879437 0.000000 11 H 3.346427 2.576039 4.003060 4.635418 1.793607 12 H 2.156612 4.219663 4.942324 4.318890 2.289678 13 H 2.123016 4.150745 4.469915 3.758514 2.959776 14 H 1.107494 4.935329 4.304342 2.502570 4.138089 15 C 2.742200 2.983557 3.495621 3.826922 2.670490 16 C 1.917325 3.954237 3.861269 3.220288 3.281766 17 C 2.676746 4.684227 3.823245 2.894504 4.636267 18 O 3.537465 4.287509 3.340030 3.292197 4.867743 19 H 3.354167 2.831500 4.087816 4.704641 2.037624 20 H 2.269946 4.753592 4.871700 3.952868 3.510139 21 C 3.588212 3.224753 3.110452 3.842616 3.873815 22 O 4.686341 3.345238 3.377862 4.691888 4.510542 23 O 3.292544 5.807093 4.618046 3.136019 5.724393 11 12 13 14 15 11 H 0.000000 12 H 2.828670 0.000000 13 H 2.272577 1.803765 0.000000 14 H 4.246862 2.503998 2.520970 0.000000 15 C 3.914699 3.162243 4.122402 3.530348 0.000000 16 C 4.261225 2.696261 3.672202 2.361239 1.405903 17 C 5.432419 4.091068 4.754133 2.871538 2.321647 18 O 5.688403 4.949507 5.517289 4.020195 2.349337 19 H 3.608993 3.101326 4.225382 4.184926 1.085913 20 H 4.574826 2.339967 3.667282 2.333222 2.212426 21 C 4.887472 4.536655 5.225459 4.350709 1.468542 22 O 5.480030 5.574087 6.180195 5.513803 2.495426 23 O 6.394073 4.830929 5.379252 3.095125 3.526553 16 17 18 19 20 16 C 0.000000 17 C 1.509843 0.000000 18 O 2.371061 1.397942 0.000000 19 H 2.245924 3.375739 3.370212 0.000000 20 H 1.099619 2.255130 3.333333 2.709703 0.000000 21 C 2.331875 2.276899 1.420545 2.247391 3.322926 22 O 3.543222 3.396589 2.233726 2.934642 4.509039 23 O 2.514105 1.220813 2.234953 4.559200 2.922190 21 22 23 21 C 0.000000 22 O 1.221615 0.000000 23 O 3.411003 4.433863 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705744 -0.785689 -1.369339 2 6 0 -0.890047 0.606766 -1.472109 3 6 0 -1.575297 1.277044 -0.488964 4 6 0 -2.482791 0.600744 0.467590 5 6 0 -2.283051 -0.903751 0.550130 6 6 0 -1.060985 -1.399437 -0.162999 7 1 0 -1.589235 2.379670 -0.469401 8 1 0 -0.388153 1.157742 -2.283816 9 1 0 -0.141354 -1.331195 -2.140371 10 1 0 -2.362848 1.060233 1.486603 11 1 0 -3.543067 0.822126 0.157162 12 1 0 -2.252957 -1.222582 1.625548 13 1 0 -3.169458 -1.418348 0.084357 14 1 0 -0.890763 -2.488089 -0.051629 15 6 0 0.248524 0.643247 1.114611 16 6 0 0.326136 -0.755262 0.993318 17 6 0 1.567152 -1.020834 0.175409 18 8 0 2.094749 0.195576 -0.267572 19 1 0 -0.356751 1.225074 1.803325 20 1 0 0.068906 -1.450987 1.805082 21 6 0 1.324148 1.238959 0.311630 22 8 0 1.712775 2.370886 0.066574 23 8 0 2.169654 -2.034507 -0.140568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579412 0.8631241 0.6572806 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3318939599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.002719 0.006164 0.005103 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.433553601239E-01 A.U. after 15 cycles NFock= 14 Conv=0.22D-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 -0.001189486 -0.004605909 -0.001266510 2 6 0.004899459 0.002363084 -0.001747193 3 6 -0.010942788 0.001397284 0.001981133 4 6 0.002364167 -0.000105641 0.000462782 5 6 0.000597580 0.000357301 0.001434201 6 6 0.008907837 0.004788876 0.001038670 7 1 -0.000873971 0.000407172 -0.000080209 8 1 0.001174603 0.000061944 -0.000148809 9 1 -0.000892047 -0.000266818 0.000081561 10 1 0.000852845 -0.000192390 0.000635243 11 1 0.000390564 0.000632903 -0.000587595 12 1 -0.000173530 -0.000112687 -0.000010101 13 1 -0.000049155 0.000006854 0.000189933 14 1 0.000139918 0.001087915 -0.001252450 15 6 0.009720897 -0.004791322 -0.003588999 16 6 -0.008975142 -0.001240607 0.000421327 17 6 -0.000107810 0.001380198 0.000924882 18 8 -0.001318020 -0.000880328 0.000766226 19 1 -0.002295136 -0.000274531 0.000447384 20 1 -0.000523645 0.000665040 0.000792239 21 6 -0.003588577 -0.000523466 0.000088430 22 8 0.001003215 -0.000297342 -0.000497651 23 8 0.000878220 0.000142470 -0.000084494 ------------------------------------------------------------------- Cartesian Forces: Max 0.010942788 RMS 0.002805307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008065757 RMS 0.001040369 Search for a saddle point. Step number 100 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 99 100 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02883 -0.00328 0.00393 0.00653 0.00913 Eigenvalues --- 0.01082 0.01550 0.01641 0.01900 0.02092 Eigenvalues --- 0.02632 0.02761 0.03137 0.03220 0.03408 Eigenvalues --- 0.03673 0.03824 0.03963 0.04078 0.04216 Eigenvalues --- 0.04514 0.04832 0.05072 0.05613 0.06045 Eigenvalues --- 0.06425 0.06745 0.06887 0.07520 0.08599 Eigenvalues --- 0.09623 0.09722 0.10162 0.11120 0.11870 Eigenvalues --- 0.13623 0.14653 0.15920 0.20809 0.22779 Eigenvalues --- 0.25595 0.27968 0.30019 0.31157 0.34646 Eigenvalues --- 0.35808 0.37787 0.38426 0.39590 0.39621 Eigenvalues --- 0.39675 0.40187 0.40212 0.40689 0.41581 Eigenvalues --- 0.43334 0.44372 0.46004 0.52082 0.58091 Eigenvalues --- 0.63696 0.93219 0.94531 Eigenvectors required to have negative eigenvalues: R16 R8 D82 D70 D81 1 -0.47610 -0.29801 0.26934 -0.25991 0.25561 D67 D48 D64 D51 D9 1 -0.18382 0.15006 -0.14757 0.14189 -0.14174 RFO step: Lambda0=7.840424511D-06 Lambda=-9.44771687D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.03461337 RMS(Int)= 0.00394022 Iteration 2 RMS(Cart)= 0.00628022 RMS(Int)= 0.00038544 Iteration 3 RMS(Cart)= 0.00000967 RMS(Int)= 0.00038538 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66140 -0.00248 0.00000 -0.00694 -0.00678 2.65462 R2 2.64436 0.00209 0.00000 -0.00165 -0.00135 2.64301 R3 2.07922 -0.00012 0.00000 -0.00044 -0.00044 2.07878 R4 2.59479 0.00083 0.00000 0.00788 0.00775 2.60254 R5 2.08242 0.00003 0.00000 -0.00015 -0.00015 2.08228 R6 2.80032 0.00196 0.00000 0.00686 0.00718 2.80750 R7 2.08415 -0.00038 0.00000 -0.00124 -0.00124 2.08291 R8 4.74298 -0.00298 0.00000 -0.25187 -0.25241 4.49057 R9 2.87227 0.00037 0.00000 0.00555 0.00597 2.87824 R10 2.12449 0.00008 0.00000 -0.00106 -0.00106 2.12343 R11 2.12924 0.00010 0.00000 -0.00010 -0.00010 2.12914 R12 2.83314 0.00108 0.00000 -0.00116 -0.00111 2.83203 R13 2.12044 0.00004 0.00000 -0.00008 -0.00008 2.12036 R14 2.12749 -0.00004 0.00000 -0.00010 -0.00010 2.12739 R15 2.09286 0.00101 0.00000 -0.00406 -0.00406 2.08880 R16 3.62322 0.00807 0.00000 0.10885 0.10904 3.73226 R17 2.65677 0.00286 0.00000 -0.00294 -0.00334 2.65343 R18 2.05208 0.00014 0.00000 0.00219 0.00219 2.05427 R19 2.77514 0.00113 0.00000 0.00444 0.00457 2.77971 R20 2.85319 -0.00073 0.00000 -0.00912 -0.00917 2.84402 R21 2.07798 0.00109 0.00000 -0.00407 -0.00407 2.07390 R22 2.64173 0.00122 0.00000 0.00686 0.00669 2.64842 R23 2.30700 -0.00009 0.00000 -0.00014 -0.00014 2.30686 R24 2.68444 0.00003 0.00000 -0.00256 -0.00261 2.68183 R25 2.30852 0.00023 0.00000 -0.00090 -0.00090 2.30761 A1 2.05255 0.00064 0.00000 -0.00084 -0.00035 2.05220 A2 2.10155 -0.00047 0.00000 0.00041 0.00015 2.10170 A3 2.11400 -0.00012 0.00000 -0.00077 -0.00102 2.11299 A4 2.08943 -0.00021 0.00000 -0.00282 -0.00286 2.08658 A5 2.08116 0.00014 0.00000 0.00253 0.00241 2.08357 A6 2.10671 0.00002 0.00000 -0.00224 -0.00237 2.10434 A7 2.14721 -0.00015 0.00000 -0.01398 -0.01637 2.13084 A8 2.10254 -0.00024 0.00000 -0.00105 -0.00077 2.10177 A9 1.54234 0.00151 0.00000 0.03284 0.03371 1.57605 A10 2.02315 0.00015 0.00000 0.00884 0.00999 2.03314 A11 1.48804 0.00166 0.00000 0.06096 0.06154 1.54959 A12 1.82380 -0.00172 0.00000 -0.05882 -0.05928 1.76452 A13 1.98922 0.00001 0.00000 -0.00276 -0.00278 1.98645 A14 1.91052 0.00012 0.00000 0.00726 0.00730 1.91782 A15 1.88468 0.00020 0.00000 -0.00120 -0.00124 1.88345 A16 1.91911 0.00007 0.00000 -0.00099 -0.00093 1.91818 A17 1.91039 -0.00038 0.00000 -0.00043 -0.00049 1.90990 A18 1.84400 -0.00003 0.00000 -0.00184 -0.00185 1.84215 A19 1.99167 -0.00073 0.00000 -0.00231 -0.00254 1.98912 A20 1.91434 -0.00012 0.00000 0.00070 0.00095 1.91529 A21 1.90340 0.00050 0.00000 0.00009 -0.00002 1.90338 A22 1.91779 0.00063 0.00000 0.00130 0.00133 1.91912 A23 1.86907 -0.00014 0.00000 -0.00052 -0.00042 1.86865 A24 1.86267 -0.00010 0.00000 0.00090 0.00087 1.86354 A25 2.06233 0.00006 0.00000 0.00301 0.00191 2.06424 A26 2.07009 -0.00007 0.00000 0.01084 0.01044 2.08054 A27 1.76083 -0.00122 0.00000 -0.02421 -0.02385 1.73697 A28 1.98499 0.00011 0.00000 0.01521 0.01528 2.00028 A29 1.76376 0.00024 0.00000 -0.02302 -0.02304 1.74072 A30 1.72988 0.00086 0.00000 -0.00091 -0.00097 1.72891 A31 1.80924 0.00038 0.00000 0.03372 0.03276 1.84200 A32 1.43526 -0.00009 0.00000 -0.00285 -0.00251 1.43275 A33 1.65134 0.00122 0.00000 0.01718 0.01740 1.66874 A34 2.23758 0.00013 0.00000 -0.00528 -0.00584 2.23175 A35 1.89221 -0.00016 0.00000 0.00770 0.00728 1.89949 A36 2.13850 -0.00024 0.00000 -0.01138 -0.01171 2.12679 A37 1.92442 -0.00120 0.00000 -0.01300 -0.01324 1.91118 A38 1.78120 0.00084 0.00000 -0.00917 -0.00936 1.77184 A39 1.63424 0.00012 0.00000 -0.02110 -0.02051 1.61373 A40 1.84116 -0.00006 0.00000 -0.00226 -0.00208 1.83908 A41 2.15648 0.00079 0.00000 0.01811 0.01736 2.17384 A42 2.07247 -0.00057 0.00000 0.01437 0.01386 2.08633 A43 1.90585 0.00002 0.00000 0.00260 0.00246 1.90831 A44 2.33493 -0.00039 0.00000 0.00200 0.00206 2.33699 A45 2.04230 0.00036 0.00000 -0.00468 -0.00462 2.03768 A46 1.88092 0.00079 0.00000 0.00195 0.00179 1.88271 A47 1.89898 -0.00047 0.00000 -0.00751 -0.00735 1.89163 A48 2.37253 0.00019 0.00000 0.00063 0.00054 2.37307 A49 2.01109 0.00030 0.00000 0.00691 0.00684 2.01793 D1 -0.16244 0.00155 0.00000 0.02847 0.02859 -0.13384 D2 2.86369 0.00107 0.00000 0.00353 0.00359 2.86729 D3 -3.12038 0.00132 0.00000 0.03582 0.03587 -3.08451 D4 -0.09425 0.00084 0.00000 0.01088 0.01087 -0.08338 D5 0.65928 -0.00024 0.00000 0.00470 0.00470 0.66398 D6 -3.10560 -0.00002 0.00000 0.05874 0.05876 -3.04684 D7 -1.24198 0.00022 0.00000 0.04642 0.04627 -1.19571 D8 -2.66734 -0.00005 0.00000 -0.00257 -0.00250 -2.66983 D9 -0.14904 0.00017 0.00000 0.05147 0.05157 -0.09747 D10 1.71458 0.00041 0.00000 0.03915 0.03907 1.75365 D11 -0.33218 -0.00218 0.00000 -0.07571 -0.07543 -0.40761 D12 2.96934 -0.00032 0.00000 -0.02869 -0.02878 2.94056 D13 1.12122 0.00082 0.00000 0.02036 0.02023 1.14144 D14 2.92660 -0.00170 0.00000 -0.05072 -0.05045 2.87615 D15 -0.05507 0.00016 0.00000 -0.00370 -0.00380 -0.05886 D16 -1.90319 0.00130 0.00000 0.04535 0.04521 -1.85798 D17 0.30234 0.00160 0.00000 0.08652 0.08617 0.38851 D18 2.45952 0.00179 0.00000 0.08881 0.08856 2.54808 D19 -1.82427 0.00193 0.00000 0.08975 0.08950 -1.73477 D20 -2.99246 -0.00021 0.00000 0.04075 0.04045 -2.95201 D21 -0.83528 -0.00002 0.00000 0.04304 0.04284 -0.79244 D22 1.16412 0.00012 0.00000 0.04398 0.04378 1.20790 D23 -1.18037 -0.00133 0.00000 0.00488 0.00519 -1.17518 D24 0.97680 -0.00113 0.00000 0.00718 0.00758 0.98439 D25 2.97620 -0.00100 0.00000 0.00812 0.00852 2.98472 D26 -0.94596 -0.00002 0.00000 -0.01494 -0.01597 -0.96193 D27 3.11136 -0.00014 0.00000 -0.00942 -0.01022 3.10114 D28 0.97791 0.00023 0.00000 0.00398 0.00351 0.98142 D29 1.20657 -0.00050 0.00000 -0.03829 -0.03764 1.16893 D30 -1.01930 -0.00062 0.00000 -0.03278 -0.03189 -1.05119 D31 3.13044 -0.00025 0.00000 -0.01937 -0.01816 3.11228 D32 -3.05959 0.00001 0.00000 -0.01597 -0.01655 -3.07614 D33 0.99772 -0.00011 0.00000 -0.01046 -0.01080 0.98692 D34 -1.13572 0.00026 0.00000 0.00294 0.00293 -1.13280 D35 0.17441 -0.00047 0.00000 -0.05336 -0.05333 0.12108 D36 2.33457 -0.00027 0.00000 -0.05278 -0.05269 2.28188 D37 -1.91452 -0.00018 0.00000 -0.05125 -0.05112 -1.96564 D38 -1.97811 -0.00070 0.00000 -0.06013 -0.06018 -2.03829 D39 0.18205 -0.00049 0.00000 -0.05956 -0.05954 0.12250 D40 2.21614 -0.00040 0.00000 -0.05802 -0.05798 2.15817 D41 2.28677 -0.00049 0.00000 -0.05710 -0.05715 2.22961 D42 -1.83626 -0.00028 0.00000 -0.05652 -0.05652 -1.89277 D43 0.19784 -0.00019 0.00000 -0.05499 -0.05495 0.14289 D44 -0.65033 0.00019 0.00000 0.01159 0.01174 -0.63860 D45 3.08539 0.00004 0.00000 -0.03867 -0.03852 3.04687 D46 1.24927 -0.00110 0.00000 -0.03083 -0.03031 1.21895 D47 -2.80864 0.00040 0.00000 0.01134 0.01131 -2.79733 D48 0.92709 0.00025 0.00000 -0.03892 -0.03894 0.88815 D49 -0.90903 -0.00089 0.00000 -0.03108 -0.03074 -0.93977 D50 1.45782 0.00026 0.00000 0.00989 0.00983 1.46765 D51 -1.08964 0.00011 0.00000 -0.04037 -0.04042 -1.13007 D52 -2.92577 -0.00102 0.00000 -0.03252 -0.03222 -2.95799 D53 1.10554 -0.00076 0.00000 -0.03558 -0.03507 1.07047 D54 -0.84422 -0.00064 0.00000 -0.02371 -0.02349 -0.86771 D55 -2.94590 -0.00025 0.00000 -0.03084 -0.03053 -2.97643 D56 -1.02068 -0.00049 0.00000 -0.02237 -0.02190 -1.04259 D57 -2.97044 -0.00037 0.00000 -0.01050 -0.01033 -2.98077 D58 1.21106 0.00002 0.00000 -0.01763 -0.01736 1.19370 D59 -3.05451 -0.00093 0.00000 -0.03178 -0.03145 -3.08595 D60 1.27892 -0.00081 0.00000 -0.01991 -0.01987 1.25905 D61 -0.82276 -0.00042 0.00000 -0.02704 -0.02691 -0.84967 D62 -0.08891 0.00008 0.00000 0.02606 0.02663 -0.06228 D63 1.82172 0.00050 0.00000 0.00892 0.00945 1.83116 D64 -1.99174 0.00042 0.00000 0.05411 0.05483 -1.93690 D65 1.49623 0.00031 0.00000 0.04768 0.04759 1.54382 D66 -2.87633 0.00073 0.00000 0.03054 0.03040 -2.84592 D67 -0.40660 0.00065 0.00000 0.07573 0.07579 -0.33080 D68 -1.82871 -0.00136 0.00000 -0.00790 -0.00784 -1.83655 D69 0.08192 -0.00093 0.00000 -0.02504 -0.02503 0.05689 D70 2.55165 -0.00101 0.00000 0.02015 0.02036 2.57201 D71 -1.88680 -0.00023 0.00000 -0.02352 -0.02310 -1.90989 D72 1.29497 -0.00057 0.00000 -0.02465 -0.02433 1.27064 D73 -0.03573 0.00061 0.00000 0.02027 0.02016 -0.01556 D74 -3.13714 0.00026 0.00000 0.01914 0.01893 -3.11822 D75 2.93511 -0.00090 0.00000 -0.03088 -0.03071 2.90441 D76 -0.16630 -0.00124 0.00000 -0.03201 -0.03194 -0.19825 D77 1.90805 0.00003 0.00000 0.00367 0.00349 1.91154 D78 -1.25017 -0.00015 0.00000 -0.00295 -0.00310 -1.25327 D79 -0.10353 0.00104 0.00000 0.02254 0.02249 -0.08103 D80 3.02144 0.00085 0.00000 0.01592 0.01590 3.03734 D81 -2.61207 0.00049 0.00000 -0.02219 -0.02218 -2.63425 D82 0.51290 0.00031 0.00000 -0.02881 -0.02876 0.48413 D83 0.08225 -0.00061 0.00000 -0.00984 -0.00994 0.07230 D84 -3.04587 -0.00045 0.00000 -0.00454 -0.00468 -3.05056 D85 -0.03104 0.00008 0.00000 -0.00561 -0.00546 -0.03650 D86 3.07967 0.00034 0.00000 -0.00482 -0.00459 3.07508 Item Value Threshold Converged? Maximum Force 0.008066 0.000450 NO RMS Force 0.001040 0.000300 NO Maximum Displacement 0.275502 0.001800 NO RMS Displacement 0.037892 0.001200 NO Predicted change in Energy=-3.910152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538047 0.740665 -1.052083 2 6 0 1.658885 -0.658741 -1.072819 3 6 0 1.701089 -1.354555 0.114935 4 6 0 2.128161 -0.718186 1.387667 5 6 0 1.990935 0.798708 1.393164 6 6 0 1.300908 1.351958 0.183320 7 1 0 1.605033 -2.452566 0.122275 8 1 0 1.584344 -1.193605 -2.033304 9 1 0 1.449048 1.306005 -1.991533 10 1 0 1.552219 -1.157514 2.246690 11 1 0 3.204092 -0.997835 1.570986 12 1 0 1.455899 1.127424 2.323043 13 1 0 3.017046 1.260459 1.428325 14 1 0 1.111362 2.440343 0.219002 15 6 0 -0.531542 -0.696807 0.594059 16 6 0 -0.534529 0.705413 0.520780 17 6 0 -1.213539 1.035416 -0.781156 18 8 0 -1.488869 -0.150884 -1.474731 19 1 0 -0.367551 -1.318895 1.470324 20 1 0 -0.662169 1.373432 1.382106 21 6 0 -1.110109 -1.238294 -0.645205 22 8 0 -1.357716 -2.349863 -1.085976 23 8 0 -1.569781 2.076398 -1.309978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404767 0.000000 3 C 2.403843 1.377206 0.000000 4 C 2.903250 2.505543 1.485666 0.000000 5 C 2.487511 2.883659 2.520799 1.523099 0.000000 6 C 1.398619 2.397695 2.736793 2.533830 1.498647 7 H 3.402988 2.156144 1.102228 2.209740 3.512102 8 H 2.169410 1.101893 2.157420 3.496398 3.984384 9 H 1.100044 2.179058 3.402839 3.997191 3.465136 10 H 3.805941 3.358466 2.146012 1.123672 2.178941 11 H 3.560700 3.080967 2.122818 1.126693 2.175073 12 H 3.398206 3.842325 3.331078 2.175578 1.122048 13 H 2.934289 3.432733 3.208588 2.169517 1.125768 14 H 2.164861 3.401897 3.841856 3.517948 2.201651 15 C 3.009868 2.752798 2.376306 2.775661 3.039412 16 C 2.602059 3.035051 3.066947 3.141345 2.673523 17 C 2.780558 3.347544 3.874274 4.352686 3.879736 18 O 3.183663 3.213690 3.761873 4.647371 4.608208 19 H 3.773013 3.318105 2.473383 2.568320 3.170593 20 H 3.341650 3.942547 3.825262 3.487240 2.714662 21 C 3.330850 2.861129 2.914475 3.858689 4.233297 22 O 4.235323 3.458316 3.433528 4.575218 5.222366 23 O 3.392534 4.238102 4.949788 5.362999 4.649533 6 7 8 9 10 6 C 0.000000 7 H 3.817147 0.000000 8 H 3.387277 2.496383 0.000000 9 H 2.180377 4.315016 2.503617 0.000000 10 H 3.258542 2.488592 4.280267 4.903275 0.000000 11 H 3.327049 2.602306 3.956364 4.591231 1.791859 12 H 2.157047 4.204990 4.937755 4.318275 2.288241 13 H 2.122155 4.181638 4.478609 3.762463 2.943133 14 H 1.105343 4.918701 4.301415 2.507433 4.153365 15 C 2.779211 2.805391 3.409812 3.823516 2.699166 16 C 1.975026 3.835278 3.823511 3.256839 3.286910 17 C 2.711615 4.574555 3.790060 2.937278 4.650399 18 O 3.576384 4.173775 3.293009 3.319784 4.910243 19 H 3.401998 2.644529 4.012605 4.708990 2.077091 20 H 2.300266 4.622298 4.827166 3.980355 3.472276 21 C 3.634400 3.071723 3.031319 3.851667 3.931612 22 O 4.731054 3.201297 3.300012 4.697162 4.582148 23 O 3.315962 5.713344 4.600502 3.189256 5.731924 11 12 13 14 15 11 H 0.000000 12 H 2.852805 0.000000 13 H 2.270513 1.804272 0.000000 14 H 4.245992 2.503886 2.546806 0.000000 15 C 3.872979 3.204235 4.137556 3.561111 0.000000 16 C 4.240433 2.718096 3.707479 2.410395 1.404137 17 C 5.402051 4.095170 4.778107 2.894702 2.314505 18 O 5.658410 4.972807 5.542824 4.042819 2.344013 19 H 3.587457 3.168056 4.255623 4.229049 1.087072 20 H 4.539445 2.330685 3.681239 2.374136 2.219002 21 C 4.856095 4.581649 5.251353 4.383395 1.470960 22 O 5.449544 5.623999 6.204408 5.544852 2.497534 23 O 6.367160 4.822253 5.403984 3.107855 3.520506 16 17 18 19 20 16 C 0.000000 17 C 1.504990 0.000000 18 O 2.371934 1.401484 0.000000 19 H 2.242173 3.365655 3.360796 0.000000 20 H 1.097463 2.257868 3.341929 2.709835 0.000000 21 C 2.338549 2.280117 1.419166 2.243513 3.336428 22 O 3.548805 3.402031 2.236927 2.928821 4.520857 23 O 2.510581 1.220739 2.234832 4.550104 2.926642 21 22 23 21 C 0.000000 22 O 1.221137 0.000000 23 O 3.411803 4.436996 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735176 -0.766286 -1.386227 2 6 0 -0.842059 0.633016 -1.448678 3 6 0 -1.468514 1.312641 -0.427716 4 6 0 -2.460612 0.658250 0.463754 5 6 0 -2.330973 -0.858289 0.519731 6 6 0 -1.130729 -1.393703 -0.200470 7 1 0 -1.397771 2.410651 -0.362328 8 1 0 -0.309572 1.180955 -2.242647 9 1 0 -0.191123 -1.318702 -2.166573 10 1 0 -2.385021 1.087148 1.499597 11 1 0 -3.490030 0.933139 0.097457 12 1 0 -2.319329 -1.198405 1.588926 13 1 0 -3.237906 -1.322626 0.040965 14 1 0 -0.973992 -2.482070 -0.087892 15 6 0 0.245775 0.653173 1.079980 16 6 0 0.296265 -0.747920 1.002601 17 6 0 1.530292 -1.058888 0.199189 18 8 0 2.100922 0.137243 -0.256673 19 1 0 -0.333006 1.263028 1.769050 20 1 0 -0.010292 -1.427238 1.808191 21 6 0 1.354150 1.212556 0.291109 22 8 0 1.777012 2.330493 0.040948 23 8 0 2.109257 -2.091885 -0.097325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2611493 0.8699600 0.6576384 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7976845330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.000480 0.003057 0.014501 Ang= 1.70 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) = -0.466566088111E-01 A.U. after 15 cycles NFock= 14 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 -0.001321082 -0.004212170 -0.000986858 2 6 0.004642587 0.003445472 -0.004273938 3 6 -0.009338032 0.002370527 0.004425266 4 6 0.002130197 0.000380460 -0.000168688 5 6 -0.000316560 -0.000529188 0.000147083 6 6 0.009053792 0.002523747 0.001261792 7 1 -0.000121020 0.000349667 0.000302601 8 1 0.001331516 0.000014253 -0.000243637 9 1 -0.000732577 -0.000151371 -0.000003931 10 1 0.000232244 -0.000098654 0.000170216 11 1 0.000282294 0.000734423 -0.000866039 12 1 -0.000114247 -0.000145892 -0.000142276 13 1 -0.000096842 -0.000112639 0.000287747 14 1 0.000043355 0.000715206 -0.000812951 15 6 0.011049515 -0.008517353 0.001884504 16 6 -0.008181222 -0.000509705 -0.001705433 17 6 -0.001190968 0.001960910 0.000412126 18 8 -0.001179440 -0.001161035 0.000696712 19 1 -0.003372151 -0.000330770 0.001687547 20 1 -0.000561961 0.000426636 0.000508644 21 6 -0.004330162 0.002727301 -0.001855075 22 8 0.001145917 0.000087331 -0.000382524 23 8 0.000944849 0.000032846 -0.000342889 ------------------------------------------------------------------- Cartesian Forces: Max 0.011049515 RMS 0.002971254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007217087 RMS 0.001066832 Search for a saddle point. Step number 101 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 100 101 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02879 0.00079 0.00403 0.00653 0.00993 Eigenvalues --- 0.01088 0.01548 0.01646 0.01906 0.02102 Eigenvalues --- 0.02641 0.02863 0.03143 0.03228 0.03420 Eigenvalues --- 0.03673 0.03833 0.03964 0.04099 0.04230 Eigenvalues --- 0.04536 0.04842 0.05062 0.05627 0.06042 Eigenvalues --- 0.06424 0.06747 0.06909 0.07551 0.08667 Eigenvalues --- 0.09623 0.09715 0.10201 0.11134 0.11967 Eigenvalues --- 0.13676 0.14685 0.16032 0.20850 0.22813 Eigenvalues --- 0.25681 0.27987 0.30002 0.31167 0.34626 Eigenvalues --- 0.35862 0.37799 0.38428 0.39590 0.39620 Eigenvalues --- 0.39675 0.40198 0.40230 0.40695 0.41618 Eigenvalues --- 0.43335 0.44376 0.46020 0.52204 0.58076 Eigenvalues --- 0.63729 0.93221 0.94533 Eigenvectors required to have negative eigenvalues: R16 D82 R8 D70 D81 1 -0.48468 0.27340 -0.27281 -0.26427 0.25899 D67 D48 D64 D9 D51 1 -0.19415 0.15473 -0.15434 -0.14771 0.14633 RFO step: Lambda0=5.395568412D-05 Lambda=-6.76945910D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.03210713 RMS(Int)= 0.00348737 Iteration 2 RMS(Cart)= 0.00530451 RMS(Int)= 0.00058516 Iteration 3 RMS(Cart)= 0.00000764 RMS(Int)= 0.00058513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65462 -0.00323 0.00000 -0.01517 -0.01448 2.64014 R2 2.64301 0.00162 0.00000 0.00362 0.00372 2.64673 R3 2.07878 -0.00002 0.00000 -0.00016 -0.00016 2.07863 R4 2.60254 0.00333 0.00000 0.01815 0.01870 2.62124 R5 2.08228 0.00012 0.00000 -0.00072 -0.00072 2.08155 R6 2.80750 0.00010 0.00000 0.00305 0.00314 2.81064 R7 2.08291 -0.00034 0.00000 -0.00109 -0.00109 2.08182 R8 4.49057 -0.00176 0.00000 -0.24510 -0.24559 4.24498 R9 2.87824 -0.00111 0.00000 -0.00396 -0.00354 2.87470 R10 2.12343 0.00005 0.00000 -0.00059 -0.00059 2.12284 R11 2.12914 -0.00005 0.00000 -0.00047 -0.00047 2.12867 R12 2.83203 -0.00032 0.00000 -0.01066 -0.01041 2.82162 R13 2.12036 -0.00011 0.00000 0.00057 0.00057 2.12093 R14 2.12739 -0.00013 0.00000 0.00007 0.00007 2.12747 R15 2.08880 0.00067 0.00000 -0.00208 -0.00208 2.08672 R16 3.73226 0.00722 0.00000 0.08777 0.08760 3.81986 R17 2.65343 0.00375 0.00000 0.01173 0.01096 2.66439 R18 2.05427 0.00104 0.00000 0.00270 0.00270 2.05697 R19 2.77971 0.00223 0.00000 0.01482 0.01500 2.79472 R20 2.84402 0.00028 0.00000 -0.00873 -0.00874 2.83528 R21 2.07390 0.00072 0.00000 -0.00187 -0.00187 2.07204 R22 2.64842 0.00052 0.00000 0.00570 0.00539 2.65382 R23 2.30686 -0.00010 0.00000 -0.00049 -0.00049 2.30638 R24 2.68183 -0.00038 0.00000 -0.00992 -0.01015 2.67169 R25 2.30761 -0.00017 0.00000 0.00069 0.00069 2.30830 A1 2.05220 0.00054 0.00000 -0.00271 -0.00276 2.04944 A2 2.10170 -0.00039 0.00000 0.00461 0.00471 2.10642 A3 2.11299 -0.00008 0.00000 -0.00204 -0.00203 2.11096 A4 2.08658 -0.00081 0.00000 -0.01320 -0.01307 2.07351 A5 2.08357 0.00040 0.00000 0.01043 0.01021 2.09378 A6 2.10434 0.00036 0.00000 -0.00089 -0.00116 2.10318 A7 2.13084 -0.00029 0.00000 -0.01520 -0.01880 2.11204 A8 2.10177 -0.00024 0.00000 0.00841 0.00955 2.11133 A9 1.57605 0.00229 0.00000 0.06741 0.06845 1.64450 A10 2.03314 0.00020 0.00000 -0.00327 -0.00237 2.03077 A11 1.54959 0.00079 0.00000 0.04813 0.04892 1.59851 A12 1.76452 -0.00154 0.00000 -0.07002 -0.07059 1.69394 A13 1.98645 0.00007 0.00000 -0.00384 -0.00402 1.98243 A14 1.91782 -0.00019 0.00000 0.00071 0.00069 1.91850 A15 1.88345 0.00019 0.00000 -0.00197 -0.00185 1.88160 A16 1.91818 0.00027 0.00000 -0.00001 0.00018 1.91837 A17 1.90990 -0.00058 0.00000 -0.00039 -0.00049 1.90941 A18 1.84215 0.00025 0.00000 0.00624 0.00621 1.84836 A19 1.98912 -0.00021 0.00000 -0.00867 -0.00863 1.98050 A20 1.91529 -0.00010 0.00000 0.00297 0.00303 1.91832 A21 1.90338 0.00009 0.00000 0.00176 0.00168 1.90506 A22 1.91912 0.00038 0.00000 0.00185 0.00190 1.92103 A23 1.86865 -0.00013 0.00000 0.00622 0.00614 1.87479 A24 1.86354 -0.00003 0.00000 -0.00384 -0.00384 1.85970 A25 2.06424 0.00028 0.00000 0.00910 0.00793 2.07218 A26 2.08054 -0.00036 0.00000 0.00642 0.00661 2.08715 A27 1.73697 -0.00005 0.00000 -0.00925 -0.00896 1.72801 A28 2.00028 0.00013 0.00000 0.00706 0.00693 2.00720 A29 1.74072 -0.00041 0.00000 -0.02690 -0.02633 1.71439 A30 1.72891 0.00036 0.00000 -0.00541 -0.00583 1.72308 A31 1.84200 -0.00036 0.00000 0.01184 0.01132 1.85332 A32 1.43275 0.00063 0.00000 0.05468 0.05521 1.48796 A33 1.66874 0.00186 0.00000 0.01648 0.01668 1.68542 A34 2.23175 0.00061 0.00000 -0.02016 -0.02172 2.21002 A35 1.89949 -0.00213 0.00000 -0.02324 -0.02347 1.87603 A36 2.12679 0.00109 0.00000 0.02352 0.02123 2.14802 A37 1.91118 -0.00123 0.00000 -0.00558 -0.00636 1.90482 A38 1.77184 0.00070 0.00000 -0.00861 -0.00843 1.76341 A39 1.61373 0.00025 0.00000 -0.01162 -0.01144 1.60229 A40 1.83908 0.00087 0.00000 0.01754 0.01779 1.85688 A41 2.17384 0.00018 0.00000 -0.00225 -0.00235 2.17149 A42 2.08633 -0.00091 0.00000 0.00078 0.00050 2.08683 A43 1.90831 -0.00025 0.00000 -0.00663 -0.00667 1.90165 A44 2.33699 0.00003 0.00000 0.00779 0.00780 2.34479 A45 2.03768 0.00022 0.00000 -0.00113 -0.00110 2.03657 A46 1.88271 0.00066 0.00000 0.00119 0.00086 1.88357 A47 1.89163 0.00092 0.00000 0.01193 0.01218 1.90381 A48 2.37307 -0.00052 0.00000 -0.01356 -0.01369 2.35938 A49 2.01793 -0.00039 0.00000 0.00159 0.00145 2.01938 D1 -0.13384 0.00152 0.00000 0.04752 0.04762 -0.08622 D2 2.86729 0.00119 0.00000 0.01806 0.01836 2.88564 D3 -3.08451 0.00110 0.00000 0.04860 0.04831 -3.03620 D4 -0.08338 0.00077 0.00000 0.01914 0.01905 -0.06434 D5 0.66398 -0.00039 0.00000 0.00470 0.00434 0.66832 D6 -3.04684 -0.00025 0.00000 0.04928 0.04882 -2.99802 D7 -1.19571 0.00003 0.00000 0.03915 0.03837 -1.15734 D8 -2.66983 0.00000 0.00000 0.00438 0.00443 -2.66541 D9 -0.09747 0.00014 0.00000 0.04896 0.04891 -0.04857 D10 1.75365 0.00042 0.00000 0.03884 0.03846 1.79212 D11 -0.40761 -0.00191 0.00000 -0.09932 -0.09868 -0.50629 D12 2.94056 0.00001 0.00000 -0.04000 -0.03931 2.90125 D13 1.14144 0.00046 0.00000 -0.00012 -0.00007 1.14138 D14 2.87615 -0.00158 0.00000 -0.07041 -0.07018 2.80597 D15 -0.05886 0.00034 0.00000 -0.01109 -0.01080 -0.06967 D16 -1.85798 0.00079 0.00000 0.02879 0.02844 -1.82954 D17 0.38851 0.00143 0.00000 0.10108 0.10066 0.48917 D18 2.54808 0.00169 0.00000 0.09882 0.09850 2.64658 D19 -1.73477 0.00199 0.00000 0.10550 0.10520 -1.62956 D20 -2.95201 -0.00048 0.00000 0.04535 0.04536 -2.90665 D21 -0.79244 -0.00021 0.00000 0.04308 0.04320 -0.74924 D22 1.20790 0.00008 0.00000 0.04976 0.04990 1.25780 D23 -1.17518 -0.00178 0.00000 -0.00908 -0.00923 -1.18442 D24 0.98439 -0.00152 0.00000 -0.01134 -0.01139 0.97299 D25 2.98472 -0.00122 0.00000 -0.00466 -0.00469 2.98003 D26 -0.96193 0.00059 0.00000 0.00575 0.00460 -0.95733 D27 3.10114 -0.00018 0.00000 0.01293 0.01137 3.11251 D28 0.98142 -0.00111 0.00000 -0.01079 -0.01209 0.96933 D29 1.16893 0.00025 0.00000 -0.01126 -0.00996 1.15897 D30 -1.05119 -0.00052 0.00000 -0.00409 -0.00319 -1.05437 D31 3.11228 -0.00145 0.00000 -0.02780 -0.02664 3.08564 D32 -3.07614 0.00050 0.00000 -0.00981 -0.00948 -3.08563 D33 0.98692 -0.00027 0.00000 -0.00264 -0.00271 0.98421 D34 -1.13280 -0.00120 0.00000 -0.02635 -0.02617 -1.15896 D35 0.12108 -0.00047 0.00000 -0.05246 -0.05262 0.06846 D36 2.28188 -0.00020 0.00000 -0.05406 -0.05406 2.22781 D37 -1.96564 -0.00024 0.00000 -0.05599 -0.05600 -2.02165 D38 -2.03829 -0.00048 0.00000 -0.05058 -0.05073 -2.08903 D39 0.12250 -0.00021 0.00000 -0.05218 -0.05218 0.07033 D40 2.15817 -0.00025 0.00000 -0.05411 -0.05411 2.10405 D41 2.22961 -0.00060 0.00000 -0.05786 -0.05803 2.17158 D42 -1.89277 -0.00033 0.00000 -0.05946 -0.05948 -1.95225 D43 0.14289 -0.00037 0.00000 -0.06139 -0.06141 0.08148 D44 -0.63860 0.00005 0.00000 0.00261 0.00272 -0.63588 D45 3.04687 0.00007 0.00000 -0.03974 -0.03967 3.00721 D46 1.21895 -0.00017 0.00000 -0.02173 -0.02137 1.19758 D47 -2.79733 0.00003 0.00000 0.00363 0.00357 -2.79376 D48 0.88815 0.00006 0.00000 -0.03872 -0.03882 0.84933 D49 -0.93977 -0.00018 0.00000 -0.02071 -0.02052 -0.96030 D50 1.46765 -0.00006 0.00000 0.00379 0.00373 1.47138 D51 -1.13007 -0.00003 0.00000 -0.03856 -0.03865 -1.16872 D52 -2.95799 -0.00027 0.00000 -0.02055 -0.02036 -2.97834 D53 1.07047 0.00021 0.00000 -0.01159 -0.01195 1.05852 D54 -0.86771 -0.00064 0.00000 -0.02530 -0.02575 -0.89346 D55 -2.97643 0.00012 0.00000 -0.02158 -0.02199 -2.99842 D56 -1.04259 0.00005 0.00000 -0.01038 -0.01025 -1.05284 D57 -2.98077 -0.00080 0.00000 -0.02408 -0.02405 -3.00482 D58 1.19370 -0.00005 0.00000 -0.02036 -0.02030 1.17340 D59 -3.08595 -0.00008 0.00000 -0.00912 -0.00924 -3.09520 D60 1.25905 -0.00093 0.00000 -0.02283 -0.02303 1.23602 D61 -0.84967 -0.00017 0.00000 -0.01911 -0.01928 -0.86895 D62 -0.06228 -0.00028 0.00000 0.00518 0.00501 -0.05727 D63 1.83116 0.00041 0.00000 0.00128 0.00102 1.83218 D64 -1.93690 0.00031 0.00000 0.02682 0.02694 -1.90996 D65 1.54382 0.00045 0.00000 0.07960 0.07835 1.62217 D66 -2.84592 0.00115 0.00000 0.07570 0.07436 -2.77156 D67 -0.33080 0.00104 0.00000 0.10124 0.10029 -0.23052 D68 -1.83655 -0.00146 0.00000 -0.00976 -0.00957 -1.84611 D69 0.05689 -0.00076 0.00000 -0.01366 -0.01356 0.04334 D70 2.57201 -0.00087 0.00000 0.01188 0.01237 2.58438 D71 -1.90989 0.00058 0.00000 -0.00130 -0.00059 -1.91049 D72 1.27064 0.00014 0.00000 0.00024 0.00120 1.27184 D73 -0.01556 0.00047 0.00000 0.01288 0.01270 -0.00287 D74 -3.11822 0.00003 0.00000 0.01442 0.01449 -3.10373 D75 2.90441 -0.00134 0.00000 -0.07667 -0.07808 2.82632 D76 -0.19825 -0.00178 0.00000 -0.07512 -0.07629 -0.27454 D77 1.91154 0.00004 0.00000 0.00689 0.00617 1.91771 D78 -1.25327 0.00001 0.00000 0.00833 0.00789 -1.24537 D79 -0.08103 0.00081 0.00000 0.01030 0.01037 -0.07066 D80 3.03734 0.00078 0.00000 0.01173 0.01209 3.04944 D81 -2.63425 0.00048 0.00000 -0.01192 -0.01236 -2.64661 D82 0.48413 0.00045 0.00000 -0.01049 -0.01064 0.47349 D83 0.07230 -0.00055 0.00000 -0.00326 -0.00332 0.06899 D84 -3.05056 -0.00052 0.00000 -0.00457 -0.00485 -3.05541 D85 -0.03650 0.00009 0.00000 -0.00553 -0.00551 -0.04200 D86 3.07508 0.00042 0.00000 -0.00716 -0.00735 3.06773 Item Value Threshold Converged? Maximum Force 0.007217 0.000450 NO RMS Force 0.001067 0.000300 NO Maximum Displacement 0.262930 0.001800 NO RMS Displacement 0.034309 0.001200 NO Predicted change in Energy=-3.419144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.567878 0.748916 -1.061681 2 6 0 1.660928 -0.645009 -1.076348 3 6 0 1.621743 -1.330147 0.129100 4 6 0 2.113378 -0.701453 1.384163 5 6 0 2.000298 0.815555 1.389839 6 6 0 1.333071 1.366792 0.173122 7 1 0 1.465896 -2.420369 0.156714 8 1 0 1.601882 -1.190323 -2.031581 9 1 0 1.496208 1.316690 -2.001048 10 1 0 1.565586 -1.129285 2.266672 11 1 0 3.192186 -0.996758 1.517743 12 1 0 1.459482 1.155092 2.312823 13 1 0 3.032293 1.262666 1.440024 14 1 0 1.117595 2.449216 0.208896 15 6 0 -0.495790 -0.737024 0.587715 16 6 0 -0.531796 0.671084 0.525608 17 6 0 -1.217018 1.020691 -0.762548 18 8 0 -1.485266 -0.161223 -1.471977 19 1 0 -0.376587 -1.344708 1.482893 20 1 0 -0.649350 1.327032 1.396337 21 6 0 -1.090749 -1.252462 -0.664280 22 8 0 -1.336657 -2.360993 -1.114564 23 8 0 -1.583948 2.064494 -1.277732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397104 0.000000 3 C 2.396531 1.387103 0.000000 4 C 2.895391 2.502401 1.487327 0.000000 5 C 2.490256 2.886260 2.517300 1.521227 0.000000 6 C 1.400587 2.390817 2.712701 2.520543 1.493136 7 H 3.396947 2.170342 1.101651 2.209193 3.503910 8 H 2.168527 1.101510 2.165291 3.488255 3.986025 9 H 1.099962 2.174963 3.399858 3.989167 3.464587 10 H 3.821725 3.379260 2.147723 1.123361 2.177203 11 H 3.512717 3.032785 2.122679 1.126444 2.172885 12 H 3.400589 3.842841 3.312308 2.176407 1.122349 13 H 2.943972 3.442672 3.229682 2.169168 1.125806 14 H 2.169825 3.394303 3.813675 3.507072 2.200600 15 C 3.031047 2.725620 2.246346 2.728250 3.047025 16 C 2.633283 3.017682 2.966458 3.101277 2.679416 17 C 2.814070 3.340000 3.792102 4.320380 3.876336 18 O 3.212224 3.207663 3.685558 4.625972 4.614460 19 H 3.826103 3.345260 2.413771 2.573606 3.213250 20 H 3.360382 3.916695 3.718112 3.427472 2.698572 21 C 3.351379 2.847899 2.827208 3.842676 4.248609 22 O 4.255662 3.454212 3.370679 4.571701 5.243831 23 O 3.422197 4.232160 4.876394 5.329762 4.639247 6 7 8 9 10 6 C 0.000000 7 H 3.789525 0.000000 8 H 3.387006 2.513988 0.000000 9 H 2.180857 4.315376 2.509425 0.000000 10 H 3.266102 2.475633 4.298840 4.919456 0.000000 11 H 3.294037 2.618997 3.894128 4.539854 1.795630 12 H 2.153861 4.175257 4.939139 4.317053 2.287306 13 H 2.122083 4.203002 4.485005 3.768747 2.925066 14 H 1.104243 4.882305 4.301223 2.511935 4.152206 15 C 2.818273 2.620616 3.386210 3.858431 2.687385 16 C 2.021383 3.699181 3.815316 3.303574 3.266748 17 C 2.738288 4.459144 3.800687 2.997181 4.641278 18 O 3.603360 4.057799 3.301921 3.369470 4.921619 19 H 3.462754 2.512079 4.036050 4.767415 2.105410 20 H 2.329770 4.478164 4.812041 4.018177 3.420076 21 C 3.665603 2.928220 3.020536 3.883277 3.957495 22 O 4.762559 3.077983 3.293387 4.726133 4.623081 23 O 3.331782 5.610097 4.616453 3.251117 5.716869 11 12 13 14 15 11 H 0.000000 12 H 2.874869 0.000000 13 H 2.266407 1.801968 0.000000 14 H 4.229863 2.493623 2.567031 0.000000 15 C 3.812293 3.221675 4.143979 3.591468 0.000000 16 C 4.199294 2.719116 3.726776 2.445926 1.409936 17 C 5.358256 4.079170 4.792340 2.904274 2.330867 18 O 5.613831 4.972820 5.560175 4.051495 2.356467 19 H 3.585864 3.210753 4.291934 4.271945 1.088501 20 H 4.491340 2.305794 3.682465 2.406534 2.222111 21 C 4.813538 4.600341 5.268154 4.397914 1.478900 22 O 5.413003 5.650507 6.224512 5.559947 2.498417 23 O 6.324350 4.793910 5.416532 3.107477 3.537299 16 17 18 19 20 16 C 0.000000 17 C 1.500367 0.000000 18 O 2.364780 1.404339 0.000000 19 H 2.236940 3.368003 3.370618 0.000000 20 H 1.096474 2.253192 3.337796 2.687022 0.000000 21 C 2.329869 2.278777 1.413797 2.264705 3.330881 22 O 3.539979 3.402060 2.233566 2.949806 4.514260 23 O 2.510110 1.220482 2.236355 4.549883 2.927109 21 22 23 21 C 0.000000 22 O 1.221502 0.000000 23 O 3.409072 4.435393 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777636 -0.754813 -1.407312 2 6 0 -0.818572 0.640949 -1.452832 3 6 0 -1.361977 1.329022 -0.377974 4 6 0 -2.422554 0.717175 0.466398 5 6 0 -2.362660 -0.802164 0.512802 6 6 0 -1.195958 -1.374144 -0.222795 7 1 0 -1.214334 2.415080 -0.266992 8 1 0 -0.283971 1.181328 -2.250024 9 1 0 -0.266053 -1.327428 -2.194909 10 1 0 -2.370482 1.134155 1.508202 11 1 0 -3.419977 1.039912 0.054254 12 1 0 -2.354644 -1.151993 1.579208 13 1 0 -3.295754 -1.223065 0.044168 14 1 0 -1.051573 -2.461504 -0.095708 15 6 0 0.240532 0.684532 1.058224 16 6 0 0.269313 -0.724240 1.008706 17 6 0 1.491594 -1.095351 0.221682 18 8 0 2.102139 0.077018 -0.252610 19 1 0 -0.289706 1.298086 1.784333 20 1 0 -0.072632 -1.379939 1.818267 21 6 0 1.386828 1.180579 0.266336 22 8 0 1.848596 2.281038 0.005900 23 8 0 2.039973 -2.149794 -0.055817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2622317 0.8747692 0.6606552 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2551898516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.003688 0.000516 0.014909 Ang= 1.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.496094155594E-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 -0.000559785 -0.006144693 -0.003208210 2 6 0.003055042 0.004341887 -0.005904927 3 6 -0.011287448 0.001003610 0.006644293 4 6 0.003327975 -0.001243858 0.000867860 5 6 0.001394640 0.000039344 0.001654731 6 6 -0.001054064 0.003101426 0.003262790 7 1 0.001789554 -0.000358077 -0.001222711 8 1 0.001694026 -0.000014120 -0.000119494 9 1 -0.000190328 -0.000007073 0.000008624 10 1 0.000434757 -0.000085060 0.000255637 11 1 0.000213924 0.000529974 -0.000457884 12 1 -0.000190158 -0.000141956 -0.000125888 13 1 0.000069783 -0.000112066 0.000154782 14 1 0.000341197 0.000747719 -0.001175553 15 6 0.011534208 -0.005308124 -0.004684982 16 6 -0.000561393 0.007358077 -0.000503027 17 6 -0.000254169 -0.000587964 0.002161505 18 8 -0.000906580 -0.000105805 0.000745380 19 1 -0.005095154 -0.001411565 0.000754924 20 1 -0.001296386 0.000230515 0.000465137 21 6 -0.005003137 -0.001742987 0.001235013 22 8 0.001561652 0.000161910 -0.000493670 23 8 0.000981844 -0.000251113 -0.000314330 ------------------------------------------------------------------- Cartesian Forces: Max 0.011534208 RMS 0.003051192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006036969 RMS 0.001060283 Search for a saddle point. Step number 102 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 101 102 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03137 0.00308 0.00422 0.00753 0.01021 Eigenvalues --- 0.01095 0.01551 0.01647 0.01923 0.02146 Eigenvalues --- 0.02665 0.02918 0.03137 0.03231 0.03455 Eigenvalues --- 0.03672 0.03842 0.03968 0.04180 0.04251 Eigenvalues --- 0.04591 0.04875 0.05077 0.05635 0.06033 Eigenvalues --- 0.06425 0.06748 0.06903 0.07590 0.08687 Eigenvalues --- 0.09629 0.09697 0.10222 0.11158 0.12010 Eigenvalues --- 0.13672 0.14702 0.16110 0.20880 0.22819 Eigenvalues --- 0.25702 0.27998 0.29971 0.31184 0.34590 Eigenvalues --- 0.35874 0.37806 0.38429 0.39591 0.39619 Eigenvalues --- 0.39675 0.40207 0.40233 0.40692 0.41676 Eigenvalues --- 0.43335 0.44376 0.46036 0.52243 0.58079 Eigenvalues --- 0.63786 0.93221 0.94534 Eigenvectors required to have negative eigenvalues: R16 R8 D82 D70 D81 1 -0.42339 -0.38819 0.25402 -0.24364 0.23958 D11 D17 D18 D19 D64 1 -0.14751 0.14035 0.13772 0.13493 -0.13037 RFO step: Lambda0=7.890279732D-04 Lambda=-3.47415891D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.968 Iteration 1 RMS(Cart)= 0.04191018 RMS(Int)= 0.00235993 Iteration 2 RMS(Cart)= 0.00207871 RMS(Int)= 0.00084278 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00084275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64014 -0.00353 0.00000 -0.01417 -0.01391 2.62623 R2 2.64673 0.00448 0.00000 -0.01337 -0.01328 2.63344 R3 2.07863 0.00000 0.00000 0.00028 0.00028 2.07891 R4 2.62124 0.00519 0.00000 0.01135 0.01153 2.63278 R5 2.08155 0.00002 0.00000 -0.00161 -0.00161 2.07994 R6 2.81064 0.00194 0.00000 0.01389 0.01403 2.82467 R7 2.08182 0.00007 0.00000 0.00069 0.00069 2.08251 R8 4.24498 -0.00196 0.00000 -0.10632 -0.10658 4.13840 R9 2.87470 0.00091 0.00000 0.01445 0.01484 2.88954 R10 2.12284 0.00002 0.00000 -0.00259 -0.00259 2.12025 R11 2.12867 0.00001 0.00000 -0.00206 -0.00206 2.12661 R12 2.82162 0.00233 0.00000 -0.00247 -0.00230 2.81932 R13 2.12093 -0.00005 0.00000 0.00016 0.00016 2.12109 R14 2.12747 0.00003 0.00000 0.00111 0.00111 2.12857 R15 2.08672 0.00063 0.00000 -0.00796 -0.00796 2.07876 R16 3.81986 0.00058 0.00000 0.21208 0.21194 4.03180 R17 2.66439 0.00604 0.00000 0.00110 0.00120 2.66560 R18 2.05697 0.00085 0.00000 0.00859 0.00859 2.06556 R19 2.79472 0.00042 0.00000 0.01488 0.01496 2.80968 R20 2.83528 -0.00189 0.00000 -0.01915 -0.01880 2.81649 R21 2.07204 0.00065 0.00000 -0.01221 -0.01221 2.05983 R22 2.65382 0.00087 0.00000 0.00814 0.00762 2.66144 R23 2.30638 -0.00038 0.00000 -0.00042 -0.00042 2.30596 R24 2.67169 0.00014 0.00000 -0.00387 -0.00458 2.66711 R25 2.30830 -0.00028 0.00000 -0.00363 -0.00363 2.30467 A1 2.04944 0.00091 0.00000 0.00859 0.00868 2.05812 A2 2.10642 -0.00049 0.00000 -0.00325 -0.00334 2.10308 A3 2.11096 -0.00032 0.00000 -0.00251 -0.00267 2.10829 A4 2.07351 -0.00057 0.00000 -0.00385 -0.00360 2.06991 A5 2.09378 0.00029 0.00000 0.00500 0.00475 2.09854 A6 2.10318 0.00028 0.00000 -0.00088 -0.00094 2.10224 A7 2.11204 -0.00027 0.00000 -0.01792 -0.02092 2.09113 A8 2.11133 -0.00067 0.00000 -0.03336 -0.03418 2.07715 A9 1.64450 0.00110 0.00000 0.03144 0.03226 1.67676 A10 2.03077 0.00040 0.00000 0.02623 0.02452 2.05529 A11 1.59851 0.00108 0.00000 0.06781 0.06795 1.66646 A12 1.69394 -0.00005 0.00000 -0.00107 -0.00178 1.69216 A13 1.98243 -0.00017 0.00000 -0.01262 -0.01261 1.96982 A14 1.91850 0.00011 0.00000 0.00438 0.00412 1.92263 A15 1.88160 0.00020 0.00000 0.00316 0.00332 1.88492 A16 1.91837 0.00014 0.00000 0.00141 0.00185 1.92022 A17 1.90941 -0.00031 0.00000 -0.00263 -0.00309 1.90631 A18 1.84836 0.00003 0.00000 0.00771 0.00769 1.85605 A19 1.98050 -0.00016 0.00000 0.00379 0.00383 1.98433 A20 1.91832 0.00001 0.00000 0.00195 0.00193 1.92025 A21 1.90506 -0.00005 0.00000 -0.00651 -0.00654 1.89852 A22 1.92103 0.00019 0.00000 0.00127 0.00145 1.92248 A23 1.87479 -0.00001 0.00000 0.00011 -0.00011 1.87468 A24 1.85970 0.00003 0.00000 -0.00108 -0.00107 1.85864 A25 2.07218 -0.00053 0.00000 0.01155 0.00967 2.08185 A26 2.08715 -0.00025 0.00000 0.01138 0.00955 2.09671 A27 1.72801 -0.00005 0.00000 -0.02149 -0.02099 1.70702 A28 2.00720 0.00056 0.00000 0.02687 0.02506 2.03227 A29 1.71439 0.00034 0.00000 -0.03696 -0.03693 1.67747 A30 1.72308 0.00016 0.00000 -0.04043 -0.03989 1.68319 A31 1.85332 -0.00050 0.00000 0.01161 0.01079 1.86411 A32 1.48796 0.00090 0.00000 0.08875 0.09033 1.57829 A33 1.68542 0.00147 0.00000 0.00584 0.00598 1.69140 A34 2.21002 0.00047 0.00000 -0.01769 -0.02192 2.18810 A35 1.87603 0.00003 0.00000 -0.00046 -0.00041 1.87561 A36 2.14802 -0.00117 0.00000 -0.02081 -0.02438 2.12364 A37 1.90482 -0.00044 0.00000 -0.01571 -0.01719 1.88764 A38 1.76341 0.00090 0.00000 -0.05538 -0.05469 1.70872 A39 1.60229 0.00020 0.00000 -0.03430 -0.03275 1.56954 A40 1.85688 -0.00106 0.00000 0.00086 0.00001 1.85689 A41 2.17149 0.00076 0.00000 0.01970 0.01734 2.18883 A42 2.08683 -0.00005 0.00000 0.04401 0.04110 2.12793 A43 1.90165 0.00067 0.00000 0.00681 0.00751 1.90916 A44 2.34479 -0.00030 0.00000 0.00570 0.00534 2.35013 A45 2.03657 -0.00038 0.00000 -0.01261 -0.01295 2.02362 A46 1.88357 0.00125 0.00000 -0.00249 -0.00285 1.88072 A47 1.90381 -0.00086 0.00000 -0.00443 -0.00418 1.89963 A48 2.35938 0.00032 0.00000 -0.00166 -0.00187 2.35751 A49 2.01938 0.00056 0.00000 0.00674 0.00653 2.02591 D1 -0.08622 0.00104 0.00000 0.05882 0.05856 -0.02765 D2 2.88564 0.00107 0.00000 0.06047 0.05990 2.94554 D3 -3.03620 0.00053 0.00000 0.04270 0.04267 -2.99353 D4 -0.06434 0.00057 0.00000 0.04435 0.04400 -0.02033 D5 0.66832 -0.00004 0.00000 -0.03923 -0.03919 0.62913 D6 -2.99802 -0.00033 0.00000 0.07215 0.07208 -2.92594 D7 -1.15734 -0.00025 0.00000 0.01393 0.01425 -1.14309 D8 -2.66541 0.00044 0.00000 -0.02314 -0.02331 -2.68872 D9 -0.04857 0.00015 0.00000 0.08824 0.08796 0.03939 D10 1.79212 0.00023 0.00000 0.03002 0.03012 1.82224 D11 -0.50629 -0.00186 0.00000 -0.08149 -0.08100 -0.58730 D12 2.90125 0.00054 0.00000 0.02709 0.02507 2.92632 D13 1.14138 0.00004 0.00000 0.01503 0.01462 1.15600 D14 2.80597 -0.00190 0.00000 -0.08373 -0.08291 2.72306 D15 -0.06967 0.00051 0.00000 0.02484 0.02316 -0.04651 D16 -1.82954 0.00001 0.00000 0.01279 0.01272 -1.81683 D17 0.48917 0.00138 0.00000 0.07982 0.07930 0.56847 D18 2.64658 0.00153 0.00000 0.07586 0.07574 2.72232 D19 -1.62956 0.00173 0.00000 0.08903 0.08892 -1.54064 D20 -2.90665 -0.00107 0.00000 -0.03233 -0.03392 -2.94057 D21 -0.74924 -0.00092 0.00000 -0.03629 -0.03748 -0.78672 D22 1.25780 -0.00072 0.00000 -0.02312 -0.02430 1.23350 D23 -1.18442 -0.00054 0.00000 0.00347 0.00371 -1.18070 D24 0.97299 -0.00039 0.00000 -0.00049 0.00015 0.97314 D25 2.98003 -0.00018 0.00000 0.01267 0.01333 2.99336 D26 -0.95733 -0.00021 0.00000 -0.04611 -0.04700 -1.00433 D27 3.11251 -0.00091 0.00000 -0.05556 -0.05666 3.05585 D28 0.96933 0.00023 0.00000 -0.04186 -0.04272 0.92661 D29 1.15897 -0.00029 0.00000 -0.05470 -0.05445 1.10453 D30 -1.05437 -0.00099 0.00000 -0.06415 -0.06410 -1.11848 D31 3.08564 0.00015 0.00000 -0.05046 -0.05017 3.03546 D32 -3.08563 0.00027 0.00000 -0.01791 -0.01808 -3.10371 D33 0.98421 -0.00043 0.00000 -0.02736 -0.02774 0.95647 D34 -1.15896 0.00071 0.00000 -0.01367 -0.01381 -1.17277 D35 0.06846 -0.00024 0.00000 -0.06224 -0.06258 0.00587 D36 2.22781 -0.00010 0.00000 -0.05633 -0.05639 2.17143 D37 -2.02165 -0.00009 0.00000 -0.06028 -0.06035 -2.08200 D38 -2.08903 -0.00037 0.00000 -0.05990 -0.06028 -2.14931 D39 0.07033 -0.00023 0.00000 -0.05399 -0.05408 0.01624 D40 2.10405 -0.00022 0.00000 -0.05794 -0.05805 2.04601 D41 2.17158 -0.00031 0.00000 -0.06848 -0.06883 2.10275 D42 -1.95225 -0.00017 0.00000 -0.06257 -0.06263 -2.01488 D43 0.08148 -0.00016 0.00000 -0.06652 -0.06659 0.01488 D44 -0.63588 -0.00008 0.00000 0.04413 0.04451 -0.59137 D45 3.00721 0.00042 0.00000 -0.05802 -0.05841 2.94879 D46 1.19758 -0.00008 0.00000 -0.00018 0.00021 1.19780 D47 -2.79376 -0.00011 0.00000 0.03784 0.03804 -2.75571 D48 0.84933 0.00038 0.00000 -0.06432 -0.06488 0.78445 D49 -0.96030 -0.00012 0.00000 -0.00647 -0.00625 -0.96655 D50 1.47138 -0.00025 0.00000 0.03839 0.03861 1.50999 D51 -1.16872 0.00025 0.00000 -0.06376 -0.06432 -1.23303 D52 -2.97834 -0.00025 0.00000 -0.00592 -0.00569 -2.98403 D53 1.05852 -0.00077 0.00000 -0.05901 -0.05839 1.00013 D54 -0.89346 0.00016 0.00000 -0.02945 -0.02982 -0.92328 D55 -2.99842 0.00003 0.00000 -0.05796 -0.05856 -3.05699 D56 -1.05284 -0.00029 0.00000 -0.05538 -0.05437 -1.10722 D57 -3.00482 0.00063 0.00000 -0.02583 -0.02580 -3.03062 D58 1.17340 0.00050 0.00000 -0.05434 -0.05454 1.11886 D59 -3.09520 -0.00100 0.00000 -0.06451 -0.06390 3.12409 D60 1.23602 -0.00007 0.00000 -0.03495 -0.03533 1.20068 D61 -0.86895 -0.00020 0.00000 -0.06346 -0.06407 -0.93303 D62 -0.05727 0.00036 0.00000 0.06200 0.06132 0.00405 D63 1.83218 0.00071 0.00000 -0.00742 -0.00747 1.82471 D64 -1.90996 0.00003 0.00000 0.10955 0.10961 -1.80035 D65 1.62217 0.00131 0.00000 0.17988 0.17858 1.80075 D66 -2.77156 0.00166 0.00000 0.11046 0.10979 -2.66177 D67 -0.23052 0.00098 0.00000 0.22744 0.22687 -0.00365 D68 -1.84611 -0.00109 0.00000 0.05119 0.05060 -1.79551 D69 0.04334 -0.00075 0.00000 -0.01823 -0.01819 0.02515 D70 2.58438 -0.00143 0.00000 0.09875 0.09889 2.68327 D71 -1.91049 0.00055 0.00000 0.00677 0.00727 -1.90321 D72 1.27184 -0.00013 0.00000 -0.01509 -0.01464 1.25719 D73 -0.00287 0.00058 0.00000 0.02131 0.02104 0.01817 D74 -3.10373 -0.00011 0.00000 -0.00055 -0.00088 -3.10461 D75 2.82632 -0.00136 0.00000 -0.10123 -0.10089 2.72543 D76 -0.27454 -0.00204 0.00000 -0.12309 -0.12281 -0.39735 D77 1.91771 0.00024 0.00000 -0.03005 -0.03025 1.88746 D78 -1.24537 0.00010 0.00000 -0.03600 -0.03582 -1.28120 D79 -0.07066 0.00072 0.00000 0.00951 0.00971 -0.06096 D80 3.04944 0.00058 0.00000 0.00356 0.00413 3.05357 D81 -2.64661 0.00100 0.00000 -0.09162 -0.09324 -2.73985 D82 0.47349 0.00086 0.00000 -0.09757 -0.09881 0.37468 D83 0.06899 -0.00024 0.00000 0.00375 0.00346 0.07245 D84 -3.05541 -0.00013 0.00000 0.00831 0.00767 -3.04773 D85 -0.04200 -0.00012 0.00000 -0.01470 -0.01430 -0.05630 D86 3.06773 0.00042 0.00000 0.00224 0.00277 3.07050 Item Value Threshold Converged? Maximum Force 0.006037 0.000450 NO RMS Force 0.001060 0.000300 NO Maximum Displacement 0.250562 0.001800 NO RMS Displacement 0.042309 0.001200 NO Predicted change in Energy=-1.999994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575070 0.734466 -1.068082 2 6 0 1.653616 -0.653017 -1.057806 3 6 0 1.566436 -1.316848 0.163975 4 6 0 2.127344 -0.682801 1.395902 5 6 0 2.022716 0.842604 1.379258 6 6 0 1.378728 1.385967 0.148058 7 1 0 1.421253 -2.409247 0.169536 8 1 0 1.622354 -1.216958 -2.002496 9 1 0 1.500339 1.282407 -2.019091 10 1 0 1.618306 -1.092807 2.307842 11 1 0 3.209935 -0.979083 1.477372 12 1 0 1.475676 1.200273 2.291769 13 1 0 3.060012 1.277832 1.437190 14 1 0 1.109329 2.452349 0.166065 15 6 0 -0.513868 -0.770809 0.576327 16 6 0 -0.575548 0.638369 0.565064 17 6 0 -1.220437 1.020864 -0.723024 18 8 0 -1.458393 -0.137022 -1.488652 19 1 0 -0.509178 -1.396765 1.472382 20 1 0 -0.629302 1.275294 1.447997 21 6 0 -1.083574 -1.252690 -0.709696 22 8 0 -1.300168 -2.347304 -1.201919 23 8 0 -1.589380 2.073401 -1.218081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389742 0.000000 3 C 2.392892 1.393205 0.000000 4 C 2.895665 2.499198 1.494750 0.000000 5 C 2.490292 2.883123 2.519591 1.529080 0.000000 6 C 1.393557 2.384770 2.709372 2.529298 1.491917 7 H 3.382054 2.155157 1.102018 2.232298 3.521324 8 H 2.164121 1.100658 2.169494 3.476989 3.979742 9 H 1.100110 2.166432 3.395036 3.989656 3.466277 10 H 3.838967 3.394444 2.156166 1.121989 2.184407 11 H 3.476833 2.992587 2.130771 1.125354 2.176616 12 H 3.393443 3.832231 3.297218 2.184770 1.122433 13 H 2.962548 3.454147 3.253339 2.171556 1.126393 14 H 2.165908 3.381924 3.796814 3.518241 2.213005 15 C 3.055095 2.717030 2.189945 2.766849 3.111601 16 C 2.702140 3.044758 2.927770 3.121123 2.730494 17 C 2.831245 3.342773 3.744105 4.312767 3.869032 18 O 3.184065 3.183784 3.643180 4.634225 4.615485 19 H 3.916657 3.410673 2.454891 2.732553 3.381411 20 H 3.388570 3.899890 3.631691 3.381708 2.687964 21 C 3.338505 2.823649 2.791051 3.881792 4.289874 22 O 4.216897 3.408257 3.338401 4.611625 5.280109 23 O 3.439330 4.239819 4.833533 5.314470 4.616088 6 7 8 9 10 6 C 0.000000 7 H 3.795513 0.000000 8 H 3.385182 2.485904 0.000000 9 H 2.173027 4.292394 2.502396 0.000000 10 H 3.296421 2.518769 4.312128 4.937399 0.000000 11 H 3.273203 2.637269 3.832295 4.501367 1.798859 12 H 2.153922 4.187538 4.930034 4.311713 2.297568 13 H 2.121384 4.229306 4.485787 3.791896 2.908003 14 H 1.100032 4.871594 4.292979 2.509295 4.173056 15 C 2.901210 2.568005 3.378287 3.874135 2.765501 16 C 2.133539 3.664917 3.855564 3.376677 3.293516 17 C 2.765455 4.420503 3.837493 3.025031 4.659637 18 O 3.612142 4.025538 3.304739 3.324190 4.979255 19 H 3.614087 2.539507 4.080507 4.838027 2.305770 20 H 2.394634 4.406255 4.815307 4.068921 3.376238 21 C 3.709606 2.895657 2.999109 3.849394 4.053548 22 O 4.789179 3.048091 3.234152 4.656760 4.733887 23 O 3.338946 5.575260 4.664440 3.288412 5.722435 11 12 13 14 15 11 H 0.000000 12 H 2.901808 0.000000 13 H 2.262246 1.801788 0.000000 14 H 4.231642 2.494097 2.607760 0.000000 15 C 3.836922 3.284234 4.208401 3.632056 0.000000 16 C 4.216436 2.739483 3.792995 2.507694 1.410573 17 C 5.335702 4.048480 4.801541 2.875315 2.323283 18 O 5.594609 4.968773 5.565820 4.004513 2.357532 19 H 3.742497 3.369814 4.460249 4.375124 1.093049 20 H 4.452282 2.269034 3.689331 2.460009 2.227032 21 C 4.826214 4.644952 5.308668 4.393528 1.486818 22 O 5.421408 5.700568 6.254413 5.541997 2.503151 23 O 6.294167 4.740882 5.412969 3.056548 3.530745 16 17 18 19 20 16 C 0.000000 17 C 1.490421 0.000000 18 O 2.366093 1.408371 0.000000 19 H 2.229215 3.342249 3.354950 0.000000 20 H 1.090015 2.264399 3.362430 2.674869 0.000000 21 C 2.336494 2.277708 1.411375 2.261007 3.354504 22 O 3.544227 3.402977 2.234413 2.946367 4.538208 23 O 2.503353 1.220260 2.230770 4.521889 2.943924 21 22 23 21 C 0.000000 22 O 1.219581 0.000000 23 O 3.402525 4.430185 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790072 -0.691223 -1.430958 2 6 0 -0.803139 0.698397 -1.417935 3 6 0 -1.302282 1.350071 -0.292236 4 6 0 -2.425521 0.739990 0.482627 5 6 0 -2.392645 -0.788704 0.472672 6 6 0 -1.248721 -1.358767 -0.296927 7 1 0 -1.131554 2.433198 -0.182091 8 1 0 -0.284769 1.264981 -2.206428 9 1 0 -0.279088 -1.237212 -2.237824 10 1 0 -2.416282 1.117523 1.539150 11 1 0 -3.392966 1.092766 0.028730 12 1 0 -2.384005 -1.179774 1.524740 13 1 0 -3.340876 -1.168672 -0.001928 14 1 0 -1.069969 -2.438006 -0.181332 15 6 0 0.276686 0.692368 1.075295 16 6 0 0.274654 -0.718017 1.052427 17 6 0 1.454449 -1.127182 0.238778 18 8 0 2.089604 0.020587 -0.273777 19 1 0 -0.142941 1.312847 1.871333 20 1 0 -0.142547 -1.361653 1.826901 21 6 0 1.427688 1.150325 0.253043 22 8 0 1.906465 2.234568 -0.034301 23 8 0 1.973733 -2.195099 -0.042169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595134 0.8725074 0.6604420 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8518747780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.005642 -0.000631 0.011195 Ang= -1.44 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) = -0.505377567767E-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 -0.000610326 0.005046639 -0.002269046 2 6 0.002013526 -0.006351601 -0.001236433 3 6 -0.001265098 0.000946147 0.003615713 4 6 -0.004237876 0.001675093 -0.003834991 5 6 0.000509276 -0.002874430 0.000884316 6 6 0.000771559 0.000327451 0.004356665 7 1 0.001066820 0.000023671 0.002374244 8 1 0.000192147 -0.000400068 -0.000482412 9 1 -0.000446866 0.000376536 -0.000488024 10 1 -0.000458688 0.000127239 -0.000377141 11 1 -0.000249710 0.000104359 -0.000786118 12 1 -0.000080802 -0.000508068 -0.000346116 13 1 -0.000344239 -0.000008398 -0.000010621 14 1 0.001069176 0.002163851 -0.000141178 15 6 0.004989437 -0.000096641 0.000898570 16 6 -0.000002339 -0.004765860 -0.004085431 17 6 -0.001601393 0.001314990 0.000280070 18 8 -0.000846112 -0.001010794 0.002649182 19 1 0.001024065 -0.000746108 -0.001601459 20 1 -0.001282473 0.001976889 0.000838352 21 6 -0.001342331 0.003029033 0.001444228 22 8 0.000386185 -0.002342017 -0.000979346 23 8 0.000746063 0.001992086 -0.000703025 ------------------------------------------------------------------- Cartesian Forces: Max 0.006351601 RMS 0.002034064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006072645 RMS 0.001108468 Search for a saddle point. Step number 103 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 102 103 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03071 0.00300 0.00486 0.00724 0.01039 Eigenvalues --- 0.01157 0.01549 0.01648 0.01943 0.02153 Eigenvalues --- 0.02704 0.02949 0.03128 0.03222 0.03504 Eigenvalues --- 0.03700 0.03846 0.03965 0.04192 0.04302 Eigenvalues --- 0.04583 0.04893 0.05082 0.05582 0.05990 Eigenvalues --- 0.06417 0.06750 0.06909 0.07596 0.08703 Eigenvalues --- 0.09649 0.09716 0.10256 0.11185 0.11959 Eigenvalues --- 0.13641 0.14738 0.16127 0.20851 0.22767 Eigenvalues --- 0.25745 0.28023 0.29954 0.31183 0.34605 Eigenvalues --- 0.35868 0.37810 0.38452 0.39594 0.39621 Eigenvalues --- 0.39676 0.40197 0.40231 0.40696 0.41698 Eigenvalues --- 0.43346 0.44389 0.46042 0.52255 0.58169 Eigenvalues --- 0.63805 0.93220 0.94556 Eigenvectors required to have negative eigenvalues: R16 R8 D82 D81 D70 1 -0.41465 -0.38991 0.25357 0.23824 -0.23698 D11 D17 D18 D19 D76 1 -0.15378 0.14564 0.14309 0.14195 -0.13140 RFO step: Lambda0=7.217044320D-05 Lambda=-2.08096899D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03678302 RMS(Int)= 0.00084454 Iteration 2 RMS(Cart)= 0.00102037 RMS(Int)= 0.00038395 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00038395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62623 0.00607 0.00000 0.01679 0.01691 2.64314 R2 2.63344 0.00271 0.00000 -0.00429 -0.00415 2.62929 R3 2.07891 0.00064 0.00000 0.00102 0.00102 2.07993 R4 2.63278 0.00121 0.00000 0.00781 0.00778 2.64055 R5 2.07994 0.00061 0.00000 -0.00017 -0.00017 2.07977 R6 2.82467 -0.00494 0.00000 -0.01348 -0.01344 2.81122 R7 2.08251 -0.00015 0.00000 -0.00007 -0.00007 2.08244 R8 4.13840 -0.00262 0.00000 -0.17775 -0.17774 3.96065 R9 2.88954 -0.00262 0.00000 -0.02220 -0.02201 2.86753 R10 2.12025 -0.00014 0.00000 0.00142 0.00142 2.12167 R11 2.12661 -0.00032 0.00000 0.00073 0.00073 2.12735 R12 2.81932 -0.00059 0.00000 -0.00884 -0.00873 2.81059 R13 2.12109 -0.00040 0.00000 0.00037 0.00037 2.12146 R14 2.12857 -0.00032 0.00000 0.00057 0.00057 2.12915 R15 2.07876 0.00183 0.00000 -0.00060 -0.00060 2.07816 R16 4.03180 0.00084 0.00000 0.12124 0.12106 4.15286 R17 2.66560 0.00035 0.00000 -0.01488 -0.01486 2.65073 R18 2.06556 -0.00088 0.00000 0.00023 0.00023 2.06579 R19 2.80968 -0.00100 0.00000 0.01238 0.01265 2.82233 R20 2.81649 -0.00005 0.00000 -0.01185 -0.01193 2.80456 R21 2.05983 0.00190 0.00000 0.00140 0.00140 2.06123 R22 2.66144 0.00022 0.00000 0.00380 0.00342 2.66485 R23 2.30596 0.00178 0.00000 0.00106 0.00106 2.30702 R24 2.66711 -0.00018 0.00000 -0.01269 -0.01283 2.65428 R25 2.30467 0.00243 0.00000 0.00276 0.00276 2.30743 A1 2.05812 -0.00109 0.00000 0.00384 0.00430 2.06241 A2 2.10308 0.00072 0.00000 -0.00387 -0.00412 2.09895 A3 2.10829 0.00042 0.00000 0.00035 0.00016 2.10845 A4 2.06991 -0.00146 0.00000 -0.01167 -0.01140 2.05851 A5 2.09854 0.00086 0.00000 0.00369 0.00361 2.10215 A6 2.10224 0.00058 0.00000 0.00661 0.00640 2.10864 A7 2.09113 0.00039 0.00000 -0.00939 -0.01012 2.08100 A8 2.07715 0.00033 0.00000 0.02887 0.02843 2.10557 A9 1.67676 0.00186 0.00000 0.02775 0.02798 1.70474 A10 2.05529 -0.00072 0.00000 -0.03515 -0.03513 2.02016 A11 1.66646 -0.00230 0.00000 0.01914 0.01932 1.68577 A12 1.69216 0.00043 0.00000 -0.00467 -0.00494 1.68722 A13 1.96982 0.00284 0.00000 0.01513 0.01538 1.98520 A14 1.92263 -0.00095 0.00000 -0.00431 -0.00429 1.91834 A15 1.88492 -0.00125 0.00000 -0.01208 -0.01228 1.87264 A16 1.92022 -0.00077 0.00000 -0.00381 -0.00403 1.91619 A17 1.90631 -0.00077 0.00000 0.00031 0.00044 1.90676 A18 1.85605 0.00078 0.00000 0.00402 0.00402 1.86007 A19 1.98433 -0.00022 0.00000 -0.00318 -0.00284 1.98149 A20 1.92025 -0.00009 0.00000 0.00060 0.00058 1.92083 A21 1.89852 0.00011 0.00000 0.00642 0.00625 1.90477 A22 1.92248 0.00005 0.00000 0.00190 0.00168 1.92416 A23 1.87468 0.00012 0.00000 -0.00013 -0.00012 1.87456 A24 1.85864 0.00006 0.00000 -0.00577 -0.00572 1.85292 A25 2.08185 -0.00001 0.00000 0.00583 0.00476 2.08662 A26 2.09671 -0.00037 0.00000 0.02448 0.02381 2.12051 A27 1.70702 0.00098 0.00000 -0.01871 -0.01860 1.68843 A28 2.03227 0.00039 0.00000 -0.00193 -0.00302 2.02925 A29 1.67747 -0.00194 0.00000 -0.03803 -0.03801 1.63946 A30 1.68319 0.00088 0.00000 -0.01445 -0.01443 1.66877 A31 1.86411 0.00124 0.00000 0.02697 0.02655 1.89066 A32 1.57829 -0.00160 0.00000 -0.05694 -0.05649 1.52180 A33 1.69140 0.00119 0.00000 0.05736 0.05750 1.74890 A34 2.18810 0.00049 0.00000 0.03863 0.03852 2.22661 A35 1.87561 -0.00057 0.00000 -0.01445 -0.01527 1.86034 A36 2.12364 -0.00019 0.00000 -0.03418 -0.03324 2.09039 A37 1.88764 -0.00068 0.00000 -0.01828 -0.01858 1.86906 A38 1.70872 0.00124 0.00000 0.01300 0.01302 1.72174 A39 1.56954 -0.00057 0.00000 -0.04357 -0.04302 1.52652 A40 1.85689 0.00134 0.00000 0.01964 0.01989 1.87678 A41 2.18883 -0.00001 0.00000 0.01998 0.01885 2.20769 A42 2.12793 -0.00135 0.00000 -0.01450 -0.01519 2.11274 A43 1.90916 -0.00187 0.00000 -0.01018 -0.01037 1.89879 A44 2.35013 0.00019 0.00000 0.00693 0.00700 2.35713 A45 2.02362 0.00167 0.00000 0.00299 0.00304 2.02667 A46 1.88072 0.00131 0.00000 0.00346 0.00311 1.88383 A47 1.89963 -0.00017 0.00000 0.00381 0.00417 1.90380 A48 2.35751 -0.00034 0.00000 -0.00992 -0.01012 2.34739 A49 2.02591 0.00051 0.00000 0.00622 0.00603 2.03194 D1 -0.02765 0.00045 0.00000 0.01681 0.01699 -0.01066 D2 2.94554 0.00041 0.00000 0.00822 0.00859 2.95413 D3 -2.99353 0.00015 0.00000 0.01475 0.01481 -2.97872 D4 -0.02033 0.00011 0.00000 0.00616 0.00641 -0.01393 D5 0.62913 -0.00112 0.00000 -0.01794 -0.01823 0.61091 D6 -2.92594 -0.00099 0.00000 0.05878 0.05925 -2.86669 D7 -1.14309 0.00057 0.00000 0.03647 0.03625 -1.10684 D8 -2.68872 -0.00078 0.00000 -0.01632 -0.01648 -2.70520 D9 0.03939 -0.00066 0.00000 0.06040 0.06100 0.10039 D10 1.82224 0.00090 0.00000 0.03809 0.03800 1.86023 D11 -0.58730 0.00052 0.00000 -0.01441 -0.01435 -0.60165 D12 2.92632 0.00069 0.00000 0.03994 0.04098 2.96730 D13 1.15600 -0.00098 0.00000 0.02271 0.02274 1.17874 D14 2.72306 0.00053 0.00000 -0.00551 -0.00563 2.71743 D15 -0.04651 0.00070 0.00000 0.04884 0.04970 0.00320 D16 -1.81683 -0.00097 0.00000 0.03161 0.03146 -1.78536 D17 0.56847 0.00008 0.00000 0.02306 0.02300 0.59147 D18 2.72232 0.00040 0.00000 0.02574 0.02560 2.74792 D19 -1.54064 0.00012 0.00000 0.02141 0.02127 -1.51937 D20 -2.94057 0.00013 0.00000 -0.01728 -0.01661 -2.95718 D21 -0.78672 0.00045 0.00000 -0.01459 -0.01401 -0.80073 D22 1.23350 0.00017 0.00000 -0.01892 -0.01834 1.21517 D23 -1.18070 -0.00079 0.00000 -0.01900 -0.01908 -1.19978 D24 0.97314 -0.00047 0.00000 -0.01632 -0.01648 0.95666 D25 2.99336 -0.00075 0.00000 -0.02065 -0.02080 2.97256 D26 -1.00433 -0.00042 0.00000 -0.02462 -0.02536 -1.02969 D27 3.05585 -0.00063 0.00000 -0.05053 -0.05074 3.00511 D28 0.92661 -0.00030 0.00000 -0.01243 -0.01161 0.91499 D29 1.10453 -0.00012 0.00000 -0.02587 -0.02636 1.07816 D30 -1.11848 -0.00033 0.00000 -0.05178 -0.05175 -1.17023 D31 3.03546 0.00000 0.00000 -0.01368 -0.01262 3.02284 D32 -3.10371 -0.00123 0.00000 -0.05897 -0.05953 3.11995 D33 0.95647 -0.00143 0.00000 -0.08489 -0.08491 0.87156 D34 -1.17277 -0.00110 0.00000 -0.04678 -0.04578 -1.21856 D35 0.00587 0.00032 0.00000 -0.02352 -0.02335 -0.01748 D36 2.17143 0.00014 0.00000 -0.02289 -0.02278 2.14864 D37 -2.08200 0.00023 0.00000 -0.02579 -0.02574 -2.10774 D38 -2.14931 0.00009 0.00000 -0.02590 -0.02578 -2.17509 D39 0.01624 -0.00008 0.00000 -0.02527 -0.02521 -0.00897 D40 2.04601 0.00000 0.00000 -0.02818 -0.02818 2.01783 D41 2.10275 0.00004 0.00000 -0.02877 -0.02860 2.07415 D42 -2.01488 -0.00014 0.00000 -0.02814 -0.02803 -2.04291 D43 0.01488 -0.00005 0.00000 -0.03104 -0.03099 -0.01611 D44 -0.59137 -0.00001 0.00000 0.02076 0.02071 -0.57066 D45 2.94879 0.00004 0.00000 -0.05926 -0.05897 2.88982 D46 1.19780 -0.00002 0.00000 -0.02252 -0.02254 1.17526 D47 -2.75571 0.00024 0.00000 0.02083 0.02074 -2.73497 D48 0.78445 0.00029 0.00000 -0.05919 -0.05894 0.72551 D49 -0.96655 0.00023 0.00000 -0.02244 -0.02251 -0.98906 D50 1.50999 0.00008 0.00000 0.02676 0.02671 1.53670 D51 -1.23303 0.00013 0.00000 -0.05326 -0.05296 -1.28600 D52 -2.98403 0.00007 0.00000 -0.01652 -0.01653 -3.00056 D53 1.00013 0.00093 0.00000 -0.02409 -0.02400 0.97612 D54 -0.92328 -0.00084 0.00000 -0.04571 -0.04559 -0.96887 D55 -3.05699 0.00051 0.00000 -0.02502 -0.02428 -3.08127 D56 -1.10722 0.00117 0.00000 -0.01775 -0.01798 -1.12519 D57 -3.03062 -0.00060 0.00000 -0.03938 -0.03957 -3.07019 D58 1.11886 0.00075 0.00000 -0.01868 -0.01825 1.10060 D59 3.12409 0.00096 0.00000 -0.00621 -0.00646 3.11763 D60 1.20068 -0.00080 0.00000 -0.02784 -0.02805 1.17263 D61 -0.93303 0.00055 0.00000 -0.00715 -0.00674 -0.93976 D62 0.00405 -0.00060 0.00000 0.02206 0.02231 0.02636 D63 1.82471 0.00107 0.00000 0.03768 0.03764 1.86235 D64 -1.80035 0.00071 0.00000 0.08456 0.08527 -1.71508 D65 1.80075 -0.00148 0.00000 -0.01300 -0.01268 1.78808 D66 -2.66177 0.00019 0.00000 0.00262 0.00266 -2.65912 D67 -0.00365 -0.00017 0.00000 0.04950 0.05029 0.04664 D68 -1.79551 -0.00220 0.00000 -0.04703 -0.04672 -1.84224 D69 0.02515 -0.00052 0.00000 -0.03141 -0.03139 -0.00624 D70 2.68327 -0.00089 0.00000 0.01547 0.01624 2.69951 D71 -1.90321 -0.00139 0.00000 -0.03167 -0.03147 -1.93468 D72 1.25719 -0.00133 0.00000 -0.03947 -0.03944 1.21775 D73 0.01817 0.00026 0.00000 0.01559 0.01532 0.03349 D74 -3.10461 0.00032 0.00000 0.00779 0.00735 -3.09727 D75 2.72543 -0.00021 0.00000 0.00580 0.00662 2.73205 D76 -0.39735 -0.00015 0.00000 -0.00200 -0.00135 -0.39870 D77 1.88746 0.00079 0.00000 0.02853 0.02859 1.91605 D78 -1.28120 0.00062 0.00000 0.01563 0.01545 -1.26574 D79 -0.06096 0.00070 0.00000 0.03814 0.03819 -0.02277 D80 3.05357 0.00054 0.00000 0.02523 0.02506 3.07863 D81 -2.73985 0.00063 0.00000 -0.01799 -0.01717 -2.75702 D82 0.37468 0.00047 0.00000 -0.03090 -0.03030 0.34438 D83 0.07245 -0.00053 0.00000 -0.02889 -0.02869 0.04376 D84 -3.04773 -0.00039 0.00000 -0.01880 -0.01848 -3.06621 D85 -0.05630 0.00012 0.00000 0.00846 0.00855 -0.04776 D86 3.07050 0.00006 0.00000 0.01440 0.01470 3.08520 Item Value Threshold Converged? Maximum Force 0.006073 0.000450 NO RMS Force 0.001108 0.000300 NO Maximum Displacement 0.153170 0.001800 NO RMS Displacement 0.036922 0.001200 NO Predicted change in Energy=-1.163044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.614924 0.738062 -1.075971 2 6 0 1.660843 -0.659725 -1.055626 3 6 0 1.528652 -1.301324 0.178628 4 6 0 2.095100 -0.659621 1.395350 5 6 0 2.026990 0.856140 1.374667 6 6 0 1.427687 1.406679 0.129756 7 1 0 1.394037 -2.393741 0.232163 8 1 0 1.629953 -1.232426 -1.994937 9 1 0 1.560639 1.277358 -2.033908 10 1 0 1.576230 -1.050987 2.310856 11 1 0 3.170930 -0.981754 1.473559 12 1 0 1.466613 1.228631 2.273288 13 1 0 3.069888 1.273904 1.459992 14 1 0 1.129720 2.464835 0.159696 15 6 0 -0.470686 -0.791333 0.546465 16 6 0 -0.573788 0.607516 0.559732 17 6 0 -1.252143 1.017704 -0.694922 18 8 0 -1.522666 -0.133912 -1.462521 19 1 0 -0.428125 -1.464815 1.406483 20 1 0 -0.587204 1.248618 1.442089 21 6 0 -1.100126 -1.253251 -0.726728 22 8 0 -1.318927 -2.345848 -1.226022 23 8 0 -1.637278 2.077766 -1.162198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398689 0.000000 3 C 2.395946 1.397320 0.000000 4 C 2.879499 2.489149 1.487636 0.000000 5 C 2.487844 2.887600 2.516645 1.517432 0.000000 6 C 1.391360 2.393641 2.710325 2.513318 1.487300 7 H 3.401205 2.176326 1.101981 2.202649 3.502524 8 H 2.174292 1.100566 2.177015 3.469656 3.984216 9 H 1.100650 2.172411 3.397932 3.974588 3.466019 10 H 3.830508 3.390198 2.147401 1.122740 2.171812 11 H 3.446597 2.963249 2.115668 1.125743 2.167080 12 H 3.388243 3.832138 3.285137 2.175148 1.122627 13 H 2.972399 3.471695 3.263296 2.166312 1.126695 14 H 2.178082 3.394404 3.787276 3.495859 2.206615 15 C 3.053050 2.669724 2.095888 2.705774 3.104589 16 C 2.735512 3.034610 2.865164 3.070319 2.736782 17 C 2.905765 3.380734 3.724755 4.287971 3.880981 18 O 3.279365 3.252195 3.656059 4.640262 4.650796 19 H 3.897345 3.327752 2.315887 2.648608 3.378674 20 H 3.383883 3.864462 3.546179 3.292160 2.644351 21 C 3.385084 2.843131 2.780729 3.881376 4.317898 22 O 4.259166 3.427983 3.342570 4.622827 5.311447 23 O 3.518389 4.287519 4.820703 5.288193 4.621137 6 7 8 9 10 6 C 0.000000 7 H 3.801948 0.000000 8 H 3.394128 2.522753 0.000000 9 H 2.171599 4.317384 2.511043 0.000000 10 H 3.289283 2.481360 4.309949 4.929341 0.000000 11 H 3.247972 2.586913 3.803671 4.472019 1.802479 12 H 2.151267 4.158489 4.929627 4.308498 2.282560 13 H 2.117542 4.215170 4.504624 3.805941 2.891384 14 H 1.099716 4.866300 4.308412 2.531342 4.145825 15 C 2.934063 2.478646 3.326555 3.881249 2.714840 16 C 2.197599 3.603773 3.842941 3.425119 3.231043 17 C 2.830704 4.415848 3.880670 3.126028 4.616695 18 O 3.689628 4.060288 3.380711 3.438741 4.968155 19 H 3.649596 2.358432 3.982380 4.828145 2.237539 20 H 2.409769 4.319261 4.783776 4.086149 3.274657 21 C 3.768107 2.905346 3.010335 3.897739 4.053480 22 O 4.843912 3.080385 3.244508 4.698106 4.750590 23 O 3.393157 5.579201 4.725000 3.409869 5.672550 11 12 13 14 15 11 H 0.000000 12 H 2.903457 0.000000 13 H 2.257961 1.798329 0.000000 14 H 4.215657 2.471634 2.621706 0.000000 15 C 3.762597 3.288663 4.199452 3.648770 0.000000 16 C 4.169386 2.735927 3.811944 2.551784 1.402707 17 C 5.316364 4.030683 4.836243 2.915104 2.329020 18 O 5.600827 4.974795 5.622685 4.052188 2.361121 19 H 3.631948 3.405295 4.442920 4.407211 1.093170 20 H 4.370254 2.215729 3.657223 2.464050 2.230947 21 C 4.812161 4.663473 5.343900 4.425169 1.493513 22 O 5.413622 5.725496 6.291182 5.573039 2.505542 23 O 6.279072 4.707201 5.447888 3.090874 3.537258 16 17 18 19 20 16 C 0.000000 17 C 1.484108 0.000000 18 O 2.353635 1.410181 0.000000 19 H 2.243382 3.355266 3.346717 0.000000 20 H 1.090755 2.249952 3.350111 2.718326 0.000000 21 C 2.322599 2.276259 1.404583 2.246538 3.350553 22 O 3.530795 3.405878 2.233854 2.915447 4.535904 23 O 2.501537 1.220822 2.234916 4.539830 2.927876 21 22 23 21 C 0.000000 22 O 1.221039 0.000000 23 O 3.402035 4.435514 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857592 -0.663687 -1.458500 2 6 0 -0.820019 0.733652 -1.409876 3 6 0 -1.261182 1.360288 -0.241455 4 6 0 -2.384194 0.758191 0.526258 5 6 0 -2.409613 -0.758428 0.483566 6 6 0 -1.318922 -1.347697 -0.338148 7 1 0 -1.101147 2.439779 -0.088327 8 1 0 -0.303053 1.305283 -2.195517 9 1 0 -0.380806 -1.202729 -2.291290 10 1 0 -2.349298 1.107917 1.592569 11 1 0 -3.341160 1.157889 0.088361 12 1 0 -2.378132 -1.173495 1.526168 13 1 0 -3.387584 -1.099071 0.039744 14 1 0 -1.139479 -2.424889 -0.208400 15 6 0 0.274691 0.704423 1.024910 16 6 0 0.270727 -0.698253 1.033232 17 6 0 1.443937 -1.153299 0.246409 18 8 0 2.123349 -0.022323 -0.251489 19 1 0 -0.136117 1.376718 1.782721 20 1 0 -0.184300 -1.341176 1.787782 21 6 0 1.468749 1.122775 0.231318 22 8 0 1.969585 2.197894 -0.058886 23 8 0 1.939764 -2.237323 -0.017136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2614555 0.8647128 0.6551393 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4822198467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.000965 -0.003517 0.009742 Ang= -1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504684802597E-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 -0.001122150 -0.002045687 -0.002449059 2 6 0.001262717 0.002028928 -0.000029029 3 6 0.000612089 -0.000755000 -0.003856100 4 6 0.001654421 -0.002598765 0.003696252 5 6 0.001387845 0.003400885 0.002161421 6 6 -0.003707321 -0.001895875 0.001849177 7 1 0.001442629 -0.001208279 -0.001861472 8 1 0.000499351 0.000139057 0.000161715 9 1 -0.000416510 -0.000120227 -0.000008731 10 1 0.000255448 -0.000228840 0.000404544 11 1 0.000460274 0.000098040 0.000447338 12 1 -0.000248305 0.000048967 0.000089606 13 1 0.000140698 0.000054717 -0.000056273 14 1 0.002039993 0.001929723 -0.002044227 15 6 -0.000015852 -0.007208273 -0.002140838 16 6 0.003811643 0.007506969 0.001842638 17 6 -0.003042095 0.000730716 0.000519867 18 8 -0.002100212 0.000679076 -0.001742573 19 1 -0.003524250 0.001371056 0.002613655 20 1 -0.001323831 0.000510184 0.000948396 21 6 -0.000013990 -0.002759349 -0.000281462 22 8 0.000409111 0.000456132 0.000181110 23 8 0.001538296 -0.000134157 -0.000445956 ------------------------------------------------------------------- Cartesian Forces: Max 0.007506969 RMS 0.002081366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006393613 RMS 0.001064066 Search for a saddle point. Step number 104 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 103 104 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03035 0.00064 0.00478 0.00845 0.01103 Eigenvalues --- 0.01421 0.01603 0.01706 0.02036 0.02205 Eigenvalues --- 0.02885 0.02960 0.03089 0.03217 0.03614 Eigenvalues --- 0.03779 0.03857 0.04062 0.04247 0.04524 Eigenvalues --- 0.04576 0.04927 0.05200 0.05522 0.05977 Eigenvalues --- 0.06416 0.06753 0.06895 0.07577 0.08701 Eigenvalues --- 0.09651 0.09719 0.10283 0.11166 0.12146 Eigenvalues --- 0.13643 0.14759 0.16158 0.20877 0.22762 Eigenvalues --- 0.25795 0.28182 0.29936 0.31211 0.34654 Eigenvalues --- 0.35932 0.37818 0.38483 0.39596 0.39623 Eigenvalues --- 0.39676 0.40226 0.40243 0.40700 0.41730 Eigenvalues --- 0.43353 0.44385 0.46243 0.52499 0.58440 Eigenvalues --- 0.63851 0.93225 0.94560 Eigenvectors required to have negative eigenvalues: R8 R16 D82 D70 D81 1 -0.42155 -0.40011 0.24672 -0.23902 0.23345 D11 D17 D18 D19 D14 1 -0.15369 0.14942 0.14528 0.14340 -0.12802 RFO step: Lambda0=1.953107443D-05 Lambda=-1.66388481D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03083138 RMS(Int)= 0.00037648 Iteration 2 RMS(Cart)= 0.00047953 RMS(Int)= 0.00013671 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64314 -0.00140 0.00000 -0.00159 -0.00141 2.64173 R2 2.62929 0.00217 0.00000 0.00071 0.00071 2.63000 R3 2.07993 -0.00003 0.00000 0.00049 0.00049 2.08042 R4 2.64055 0.00053 0.00000 -0.00870 -0.00853 2.63202 R5 2.07977 -0.00022 0.00000 0.00028 0.00028 2.08005 R6 2.81122 0.00480 0.00000 0.01006 0.00995 2.82118 R7 2.08244 0.00093 0.00000 0.00180 0.00180 2.08424 R8 3.96065 0.00446 0.00000 0.13812 0.13809 4.09875 R9 2.86753 0.00365 0.00000 0.00986 0.00973 2.87726 R10 2.12167 0.00029 0.00000 -0.00152 -0.00152 2.12015 R11 2.12735 0.00044 0.00000 0.00097 0.00097 2.12832 R12 2.81059 0.00263 0.00000 0.00358 0.00358 2.81417 R13 2.12146 0.00021 0.00000 0.00019 0.00019 2.12165 R14 2.12915 0.00015 0.00000 -0.00001 -0.00001 2.12914 R15 2.07816 0.00125 0.00000 0.00331 0.00331 2.08147 R16 4.15286 -0.00034 0.00000 -0.00523 -0.00523 4.14763 R17 2.65073 0.00639 0.00000 0.00568 0.00570 2.65643 R18 2.06579 0.00107 0.00000 0.00183 0.00183 2.06763 R19 2.82233 0.00120 0.00000 -0.00430 -0.00432 2.81801 R20 2.80456 0.00158 0.00000 0.00372 0.00378 2.80834 R21 2.06123 0.00108 0.00000 0.00111 0.00111 2.06234 R22 2.66485 0.00183 0.00000 0.00206 0.00204 2.66690 R23 2.30702 -0.00043 0.00000 0.00022 0.00022 2.30724 R24 2.65428 0.00246 0.00000 0.00931 0.00924 2.66351 R25 2.30743 -0.00056 0.00000 -0.00113 -0.00113 2.30630 A1 2.06241 0.00056 0.00000 0.00326 0.00310 2.06551 A2 2.09895 -0.00025 0.00000 -0.00095 -0.00090 2.09806 A3 2.10845 -0.00021 0.00000 -0.00051 -0.00046 2.10799 A4 2.05851 0.00076 0.00000 0.00188 0.00187 2.06038 A5 2.10215 -0.00041 0.00000 -0.00412 -0.00416 2.09798 A6 2.10864 -0.00033 0.00000 -0.00012 -0.00016 2.10848 A7 2.08100 0.00012 0.00000 0.00047 0.00045 2.08145 A8 2.10557 -0.00051 0.00000 -0.00045 -0.00032 2.10525 A9 1.70474 -0.00024 0.00000 -0.01628 -0.01643 1.68831 A10 2.02016 0.00013 0.00000 -0.00415 -0.00430 2.01586 A11 1.68577 0.00022 0.00000 -0.00008 -0.00003 1.68574 A12 1.68722 0.00067 0.00000 0.02697 0.02706 1.71429 A13 1.98520 -0.00099 0.00000 -0.00071 -0.00076 1.98444 A14 1.91834 0.00053 0.00000 0.00634 0.00633 1.92468 A15 1.87264 0.00043 0.00000 -0.00696 -0.00697 1.86566 A16 1.91619 0.00066 0.00000 0.00478 0.00472 1.92091 A17 1.90676 -0.00028 0.00000 -0.00496 -0.00493 1.90182 A18 1.86007 -0.00033 0.00000 0.00126 0.00128 1.86135 A19 1.98149 -0.00044 0.00000 -0.00278 -0.00267 1.97882 A20 1.92083 0.00077 0.00000 0.00529 0.00520 1.92603 A21 1.90477 -0.00048 0.00000 -0.00435 -0.00430 1.90047 A22 1.92416 -0.00013 0.00000 -0.00310 -0.00313 1.92103 A23 1.87456 0.00031 0.00000 0.00683 0.00679 1.88136 A24 1.85292 -0.00001 0.00000 -0.00189 -0.00186 1.85105 A25 2.08662 0.00020 0.00000 0.00522 0.00517 2.09178 A26 2.12051 -0.00076 0.00000 -0.01313 -0.01297 2.10754 A27 1.68843 -0.00005 0.00000 0.01058 0.01045 1.69887 A28 2.02925 0.00026 0.00000 0.00700 0.00690 2.03615 A29 1.63946 0.00094 0.00000 0.00298 0.00298 1.64244 A30 1.66877 0.00010 0.00000 -0.01067 -0.01059 1.65818 A31 1.89066 -0.00137 0.00000 -0.01837 -0.01854 1.87212 A32 1.52180 0.00192 0.00000 0.04014 0.04024 1.56204 A33 1.74890 0.00036 0.00000 0.01742 0.01739 1.76629 A34 2.22661 -0.00085 0.00000 -0.03080 -0.03067 2.19595 A35 1.86034 0.00011 0.00000 0.00674 0.00670 1.86704 A36 2.09039 0.00025 0.00000 0.00430 0.00330 2.09369 A37 1.86906 0.00016 0.00000 0.00813 0.00784 1.87690 A38 1.72174 0.00044 0.00000 -0.00541 -0.00519 1.71655 A39 1.52652 0.00020 0.00000 -0.00163 -0.00161 1.52491 A40 1.87678 -0.00124 0.00000 -0.00534 -0.00543 1.87134 A41 2.20769 0.00087 0.00000 -0.00269 -0.00250 2.20519 A42 2.11274 0.00005 0.00000 0.00791 0.00787 2.12061 A43 1.89879 0.00074 0.00000 0.00264 0.00264 1.90143 A44 2.35713 -0.00047 0.00000 -0.00218 -0.00225 2.35487 A45 2.02667 -0.00025 0.00000 0.00012 0.00005 2.02672 A46 1.88383 0.00047 0.00000 0.00005 -0.00006 1.88377 A47 1.90380 -0.00007 0.00000 -0.00294 -0.00302 1.90079 A48 2.34739 -0.00009 0.00000 0.00360 0.00363 2.35103 A49 2.03194 0.00016 0.00000 -0.00070 -0.00067 2.03128 D1 -0.01066 0.00051 0.00000 0.01582 0.01582 0.00516 D2 2.95413 0.00059 0.00000 0.00097 0.00099 2.95512 D3 -2.97872 -0.00010 0.00000 0.00429 0.00426 -2.97446 D4 -0.01393 -0.00001 0.00000 -0.01057 -0.01057 -0.02449 D5 0.61091 -0.00018 0.00000 -0.01802 -0.01805 0.59286 D6 -2.86669 -0.00120 0.00000 -0.01976 -0.01980 -2.88649 D7 -1.10684 -0.00129 0.00000 -0.02881 -0.02886 -1.13570 D8 -2.70520 0.00043 0.00000 -0.00646 -0.00646 -2.71167 D9 0.10039 -0.00059 0.00000 -0.00821 -0.00822 0.09217 D10 1.86023 -0.00068 0.00000 -0.01725 -0.01727 1.84296 D11 -0.60165 -0.00031 0.00000 -0.00634 -0.00636 -0.60801 D12 2.96730 0.00034 0.00000 0.00560 0.00560 2.97291 D13 1.17874 -0.00017 0.00000 -0.01610 -0.01611 1.16263 D14 2.71743 -0.00038 0.00000 0.00899 0.00899 2.72641 D15 0.00320 0.00026 0.00000 0.02093 0.02095 0.02415 D16 -1.78536 -0.00024 0.00000 -0.00077 -0.00077 -1.78613 D17 0.59147 -0.00040 0.00000 0.00006 0.00008 0.59155 D18 2.74792 0.00015 0.00000 0.01069 0.01064 2.75856 D19 -1.51937 0.00027 0.00000 0.01163 0.01157 -1.50780 D20 -2.95718 -0.00117 0.00000 -0.01050 -0.01041 -2.96759 D21 -0.80073 -0.00062 0.00000 0.00013 0.00015 -0.80058 D22 1.21517 -0.00051 0.00000 0.00107 0.00108 1.21624 D23 -1.19978 -0.00027 0.00000 0.01907 0.01922 -1.18056 D24 0.95666 0.00028 0.00000 0.02969 0.02979 0.98645 D25 2.97256 0.00039 0.00000 0.03063 0.03071 3.00328 D26 -1.02969 0.00026 0.00000 -0.02774 -0.02764 -1.05732 D27 3.00511 0.00071 0.00000 -0.00644 -0.00627 2.99884 D28 0.91499 0.00009 0.00000 -0.01883 -0.01909 0.89591 D29 1.07816 0.00038 0.00000 -0.03077 -0.03062 1.04755 D30 -1.17023 0.00083 0.00000 -0.00947 -0.00925 -1.17948 D31 3.02284 0.00022 0.00000 -0.02186 -0.02207 3.00078 D32 3.11995 0.00069 0.00000 -0.02993 -0.02973 3.09022 D33 0.87156 0.00114 0.00000 -0.00863 -0.00837 0.86319 D34 -1.21856 0.00052 0.00000 -0.02102 -0.02118 -1.23974 D35 -0.01748 0.00029 0.00000 -0.00350 -0.00350 -0.02098 D36 2.14864 0.00038 0.00000 -0.00554 -0.00557 2.14307 D37 -2.10774 0.00052 0.00000 -0.00733 -0.00738 -2.11512 D38 -2.17509 -0.00020 0.00000 -0.01497 -0.01493 -2.19002 D39 -0.00897 -0.00010 0.00000 -0.01700 -0.01700 -0.02597 D40 2.01783 0.00004 0.00000 -0.01879 -0.01881 1.99902 D41 2.07415 -0.00001 0.00000 -0.01635 -0.01630 2.05785 D42 -2.04291 0.00009 0.00000 -0.01838 -0.01837 -2.06129 D43 -0.01611 0.00023 0.00000 -0.02017 -0.02018 -0.03629 D44 -0.57066 0.00036 0.00000 0.01380 0.01374 -0.55692 D45 2.88982 0.00152 0.00000 0.01925 0.01917 2.90899 D46 1.17526 0.00089 0.00000 0.02875 0.02859 1.20385 D47 -2.73497 -0.00023 0.00000 0.01128 0.01129 -2.72369 D48 0.72551 0.00094 0.00000 0.01673 0.01671 0.74222 D49 -0.98906 0.00031 0.00000 0.02623 0.02613 -0.96292 D50 1.53670 -0.00032 0.00000 0.01134 0.01137 1.54807 D51 -1.28600 0.00084 0.00000 0.01679 0.01679 -1.26921 D52 -3.00056 0.00022 0.00000 0.02629 0.02621 -2.97435 D53 0.97612 -0.00067 0.00000 -0.02762 -0.02791 0.94822 D54 -0.96887 0.00046 0.00000 -0.02203 -0.02218 -0.99106 D55 -3.08127 0.00036 0.00000 -0.02958 -0.02971 -3.11098 D56 -1.12519 -0.00103 0.00000 -0.03504 -0.03534 -1.16053 D57 -3.07019 0.00010 0.00000 -0.02946 -0.02962 -3.09980 D58 1.10060 0.00000 0.00000 -0.03701 -0.03715 1.06345 D59 3.11763 -0.00143 0.00000 -0.04121 -0.04140 3.07622 D60 1.17263 -0.00031 0.00000 -0.03563 -0.03568 1.13695 D61 -0.93976 -0.00041 0.00000 -0.04318 -0.04321 -0.98298 D62 0.02636 0.00012 0.00000 0.03301 0.03271 0.05907 D63 1.86235 0.00017 0.00000 0.02811 0.02787 1.89022 D64 -1.71508 -0.00066 0.00000 0.02980 0.02966 -1.68542 D65 1.78808 0.00114 0.00000 0.05674 0.05643 1.84451 D66 -2.65912 0.00119 0.00000 0.05185 0.05159 -2.60753 D67 0.04664 0.00036 0.00000 0.05354 0.05338 0.10002 D68 -1.84224 0.00023 0.00000 0.01793 0.01791 -1.82433 D69 -0.00624 0.00028 0.00000 0.01303 0.01306 0.00682 D70 2.69951 -0.00056 0.00000 0.01472 0.01485 2.71436 D71 -1.93468 0.00090 0.00000 -0.01246 -0.01236 -1.94704 D72 1.21775 0.00115 0.00000 -0.00734 -0.00718 1.21057 D73 0.03349 -0.00041 0.00000 -0.02341 -0.02342 0.01006 D74 -3.09727 -0.00016 0.00000 -0.01828 -0.01825 -3.11551 D75 2.73205 -0.00160 0.00000 -0.07045 -0.07073 2.66132 D76 -0.39870 -0.00136 0.00000 -0.06533 -0.06555 -0.46425 D77 1.91605 -0.00009 0.00000 0.00632 0.00614 1.92219 D78 -1.26574 0.00051 0.00000 0.02584 0.02571 -1.24004 D79 -0.02277 -0.00008 0.00000 0.00115 0.00121 -0.02156 D80 3.07863 0.00052 0.00000 0.02067 0.02078 3.09940 D81 -2.75702 0.00043 0.00000 0.00250 0.00241 -2.75461 D82 0.34438 0.00102 0.00000 0.02202 0.02197 0.36635 D83 0.04376 -0.00015 0.00000 -0.01593 -0.01595 0.02781 D84 -3.06621 -0.00061 0.00000 -0.03121 -0.03130 -3.09751 D85 -0.04776 0.00034 0.00000 0.02424 0.02421 -0.02355 D86 3.08520 0.00015 0.00000 0.02018 0.02014 3.10534 Item Value Threshold Converged? Maximum Force 0.006394 0.000450 NO RMS Force 0.001064 0.000300 NO Maximum Displacement 0.160246 0.001800 NO RMS Displacement 0.030881 0.001200 NO Predicted change in Energy=-8.858689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611866 0.715143 -1.078923 2 6 0 1.694721 -0.680029 -1.049251 3 6 0 1.572403 -1.317368 0.183122 4 6 0 2.122763 -0.657214 1.403802 5 6 0 2.021783 0.861764 1.376331 6 6 0 1.418382 1.391277 0.122047 7 1 0 1.472000 -2.414204 0.240848 8 1 0 1.670675 -1.256272 -1.986771 9 1 0 1.545395 1.245772 -2.041222 10 1 0 1.621146 -1.059678 2.323117 11 1 0 3.207856 -0.950735 1.473605 12 1 0 1.445942 1.231002 2.266605 13 1 0 3.056275 1.297866 1.471566 14 1 0 1.110553 2.448827 0.129754 15 6 0 -0.503845 -0.796990 0.533556 16 6 0 -0.582422 0.606145 0.566599 17 6 0 -1.265735 1.038007 -0.680437 18 8 0 -1.563043 -0.101483 -1.458143 19 1 0 -0.512923 -1.459497 1.404272 20 1 0 -0.575293 1.233531 1.459549 21 6 0 -1.132765 -1.238245 -0.744532 22 8 0 -1.352605 -2.320289 -1.264459 23 8 0 -1.621864 2.111141 -1.141146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397944 0.000000 3 C 2.392784 1.392806 0.000000 4 C 2.882413 2.490223 1.492903 0.000000 5 C 2.493552 2.892670 2.524739 1.522579 0.000000 6 C 1.391734 2.395540 2.713708 2.517014 1.489195 7 H 3.399143 2.172861 1.102934 2.205214 3.510492 8 H 2.171203 1.100717 2.172976 3.472641 3.989963 9 H 1.100911 2.171408 3.393836 3.977801 3.471898 10 H 3.837181 3.394469 2.156006 1.121935 2.179187 11 H 3.440601 2.954262 2.115295 1.126257 2.168268 12 H 3.389130 3.835210 3.294099 2.183547 1.122728 13 H 2.988458 3.481439 3.271302 2.167574 1.126690 14 H 2.172068 3.394267 3.794784 3.506460 2.214286 15 C 3.059880 2.711577 2.168963 2.770547 3.136961 16 C 2.744909 3.074182 2.913799 3.100807 2.739140 17 C 2.922947 3.442669 3.787949 4.324320 3.881898 18 O 3.300110 3.333906 3.742077 4.699439 4.670445 19 H 3.925563 3.391318 2.420742 2.755086 3.437116 20 H 3.390610 3.886998 3.570567 3.295076 2.624869 21 C 3.385342 2.898127 2.860898 3.943526 4.342726 22 O 4.246924 3.467415 3.414237 4.686536 5.337202 23 O 3.522740 4.335760 4.869467 5.306862 4.601608 6 7 8 9 10 6 C 0.000000 7 H 3.807713 0.000000 8 H 3.394154 2.518445 0.000000 9 H 2.171874 4.313776 2.505771 0.000000 10 H 3.300455 2.488540 4.314654 4.936425 0.000000 11 H 3.242521 2.583531 3.798747 4.465695 1.803105 12 H 2.150715 4.170360 4.932367 4.309000 2.298066 13 H 2.124293 4.219487 4.517035 3.824285 2.888382 14 H 1.101468 4.877711 4.303624 2.519834 4.169072 15 C 2.941565 2.570024 3.360287 3.873208 2.790541 16 C 2.194829 3.667324 3.881332 3.425997 3.273535 17 C 2.823698 4.501303 3.948763 3.130072 4.664301 18 O 3.689746 4.176929 3.474179 3.437653 5.035387 19 H 3.674364 2.490972 4.038388 4.840101 2.357622 20 H 2.405937 4.356904 4.808390 4.093026 3.290730 21 C 3.764798 3.023021 3.066392 3.876118 4.126305 22 O 4.834925 3.202056 3.285437 4.660317 4.827322 23 O 3.370009 5.653376 4.784911 3.404486 5.707218 11 12 13 14 15 11 H 0.000000 12 H 2.914303 0.000000 13 H 2.253705 1.797145 0.000000 14 H 4.214456 2.482281 2.628880 0.000000 15 C 3.831977 3.304222 4.235887 3.647556 0.000000 16 C 4.196753 2.719325 3.812815 2.540172 1.405721 17 C 5.348646 4.009427 4.835124 2.879855 2.328405 18 O 5.663731 4.970237 5.646191 4.021643 2.360613 19 H 3.756041 3.437959 4.510738 4.419849 1.094141 20 H 4.368458 2.176405 3.632158 2.467261 2.232842 21 C 4.883010 4.670532 5.375036 4.403562 1.491227 22 O 5.492766 5.736894 6.325750 5.545760 2.504734 23 O 6.287941 4.668924 5.419656 3.032378 3.537205 16 17 18 19 20 16 C 0.000000 17 C 1.486110 0.000000 18 O 2.358375 1.411260 0.000000 19 H 2.230112 3.339201 3.337719 0.000000 20 H 1.091341 2.257096 3.357207 2.694317 0.000000 21 C 2.328888 2.281033 1.409470 2.247335 3.358337 22 O 3.536944 3.409807 2.237163 2.927141 4.544676 23 O 2.502369 1.220941 2.235990 4.523092 2.937538 21 22 23 21 C 0.000000 22 O 1.220440 0.000000 23 O 3.408065 4.441315 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854933 -0.627152 -1.464326 2 6 0 -0.876199 0.769326 -1.403946 3 6 0 -1.327905 1.367359 -0.229968 4 6 0 -2.425062 0.716186 0.545261 5 6 0 -2.394770 -0.805047 0.488890 6 6 0 -1.290959 -1.343285 -0.353489 7 1 0 -1.215859 2.453382 -0.073566 8 1 0 -0.379968 1.365023 -2.185277 9 1 0 -0.361683 -1.137784 -2.305733 10 1 0 -2.405496 1.062206 1.612324 11 1 0 -3.396413 1.079495 0.106014 12 1 0 -2.332500 -1.233038 1.524971 13 1 0 -3.368193 -1.173511 0.057481 14 1 0 -1.074347 -2.418854 -0.256212 15 6 0 0.301338 0.701727 1.037670 16 6 0 0.288504 -0.703914 1.029904 17 6 0 1.463539 -1.150237 0.237053 18 8 0 2.149565 -0.014721 -0.244224 19 1 0 -0.075675 1.341078 1.841558 20 1 0 -0.173992 -1.350682 1.777441 21 6 0 1.484550 1.130700 0.237826 22 8 0 1.976729 2.207882 -0.056978 23 8 0 1.945643 -2.233324 -0.054830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2559322 0.8512749 0.6473616 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0148067673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.006753 -0.002745 -0.004669 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509956776100E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459203 0.004965445 0.001819170 2 6 -0.002713266 -0.003639920 0.002279389 3 6 0.005275501 -0.000196458 -0.000387691 4 6 -0.002207546 -0.000675836 -0.000629821 5 6 -0.000066632 0.000307069 0.000480736 6 6 0.001080826 -0.001134244 -0.002003053 7 1 -0.001267515 0.000730748 -0.001016003 8 1 0.000573639 -0.000016790 0.000036122 9 1 -0.000765632 -0.000116103 0.000149680 10 1 -0.000505590 0.000063479 -0.000352344 11 1 0.000009813 -0.000056693 0.000516572 12 1 0.000013182 -0.000654180 0.000134156 13 1 -0.000279817 0.000197910 -0.000638798 14 1 0.002320058 0.000901497 -0.000907824 15 6 -0.003123684 0.001671239 0.002271027 16 6 -0.000260834 -0.003551237 -0.000548792 17 6 -0.000766955 -0.000125501 -0.001298970 18 8 -0.000103905 -0.000208851 0.001110634 19 1 0.002932389 0.000029075 -0.000668829 20 1 -0.001176269 0.000547303 0.000095512 21 6 0.000576830 0.001073120 -0.000557188 22 8 0.000153678 0.000602104 -0.000054551 23 8 0.000760933 -0.000713175 0.000170867 ------------------------------------------------------------------- Cartesian Forces: Max 0.005275501 RMS 0.001501710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003070575 RMS 0.000633090 Search for a saddle point. Step number 105 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 103 104 105 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03352 0.00256 0.00472 0.00881 0.01100 Eigenvalues --- 0.01436 0.01562 0.01685 0.02026 0.02232 Eigenvalues --- 0.02943 0.03031 0.03128 0.03347 0.03636 Eigenvalues --- 0.03795 0.03860 0.04070 0.04313 0.04568 Eigenvalues --- 0.04740 0.04965 0.05284 0.05522 0.06062 Eigenvalues --- 0.06420 0.06765 0.06900 0.07598 0.08734 Eigenvalues --- 0.09673 0.09726 0.10342 0.11222 0.12203 Eigenvalues --- 0.13664 0.14765 0.16176 0.20902 0.22803 Eigenvalues --- 0.25821 0.28226 0.29969 0.31231 0.34662 Eigenvalues --- 0.35952 0.37823 0.38516 0.39609 0.39636 Eigenvalues --- 0.39676 0.40233 0.40250 0.40713 0.41748 Eigenvalues --- 0.43375 0.44391 0.46292 0.52756 0.58566 Eigenvalues --- 0.63916 0.93227 0.94585 Eigenvectors required to have negative eigenvalues: R8 R16 D70 D81 D82 1 -0.43154 -0.41862 -0.24535 0.22592 0.22406 D64 D67 D11 D17 D14 1 -0.16086 -0.14959 -0.14724 0.14119 -0.13109 RFO step: Lambda0=9.604489849D-05 Lambda=-5.91417415D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01499702 RMS(Int)= 0.00012051 Iteration 2 RMS(Cart)= 0.00012483 RMS(Int)= 0.00006039 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64173 0.00300 0.00000 0.00046 0.00050 2.64223 R2 2.63000 -0.00307 0.00000 0.00038 0.00037 2.63036 R3 2.08042 -0.00014 0.00000 -0.00014 -0.00014 2.08028 R4 2.63202 -0.00222 0.00000 -0.00263 -0.00258 2.62944 R5 2.08005 -0.00003 0.00000 0.00016 0.00016 2.08022 R6 2.82118 -0.00148 0.00000 -0.00582 -0.00585 2.81533 R7 2.08424 -0.00066 0.00000 -0.00122 -0.00122 2.08302 R8 4.09875 -0.00051 0.00000 -0.00272 -0.00273 4.09602 R9 2.87726 0.00037 0.00000 -0.00023 -0.00025 2.87700 R10 2.12015 -0.00009 0.00000 0.00050 0.00050 2.12065 R11 2.12832 0.00006 0.00000 0.00032 0.00032 2.12863 R12 2.81417 0.00001 0.00000 0.00172 0.00173 2.81590 R13 2.12165 -0.00012 0.00000 -0.00014 -0.00014 2.12151 R14 2.12914 -0.00023 0.00000 -0.00060 -0.00060 2.12853 R15 2.08147 0.00021 0.00000 0.00075 0.00075 2.08222 R16 4.14763 0.00198 0.00000 -0.03662 -0.03662 4.11101 R17 2.65643 -0.00171 0.00000 -0.00082 -0.00081 2.65562 R18 2.06763 -0.00057 0.00000 -0.00143 -0.00143 2.06619 R19 2.81801 -0.00010 0.00000 -0.00370 -0.00370 2.81431 R20 2.80834 0.00034 0.00000 0.00304 0.00305 2.81139 R21 2.06234 0.00039 0.00000 0.00041 0.00041 2.06274 R22 2.66690 -0.00133 0.00000 -0.00222 -0.00223 2.66466 R23 2.30724 -0.00091 0.00000 -0.00065 -0.00065 2.30659 R24 2.66351 -0.00116 0.00000 -0.00103 -0.00106 2.66246 R25 2.30630 -0.00054 0.00000 0.00003 0.00003 2.30633 A1 2.06551 -0.00030 0.00000 0.00100 0.00097 2.06648 A2 2.09806 0.00027 0.00000 -0.00066 -0.00066 2.09740 A3 2.10799 0.00003 0.00000 -0.00161 -0.00160 2.10639 A4 2.06038 0.00016 0.00000 0.00041 0.00044 2.06082 A5 2.09798 -0.00003 0.00000 -0.00007 -0.00009 2.09789 A6 2.10848 -0.00006 0.00000 0.00103 0.00099 2.10948 A7 2.08145 0.00048 0.00000 0.00647 0.00636 2.08782 A8 2.10525 -0.00046 0.00000 -0.00666 -0.00678 2.09847 A9 1.68831 -0.00017 0.00000 -0.00807 -0.00808 1.68023 A10 2.01586 0.00045 0.00000 0.00985 0.00977 2.02563 A11 1.68574 -0.00070 0.00000 -0.01334 -0.01330 1.67244 A12 1.71429 -0.00025 0.00000 -0.00132 -0.00126 1.71302 A13 1.98444 0.00012 0.00000 0.00033 0.00033 1.98477 A14 1.92468 -0.00016 0.00000 -0.00077 -0.00077 1.92391 A15 1.86566 0.00006 0.00000 0.00284 0.00284 1.86850 A16 1.92091 0.00025 0.00000 -0.00078 -0.00081 1.92010 A17 1.90182 -0.00033 0.00000 0.00050 0.00053 1.90235 A18 1.86135 0.00004 0.00000 -0.00216 -0.00216 1.85919 A19 1.97882 0.00004 0.00000 0.00146 0.00150 1.98032 A20 1.92603 -0.00017 0.00000 -0.00519 -0.00521 1.92081 A21 1.90047 0.00003 0.00000 0.00358 0.00358 1.90405 A22 1.92103 0.00019 0.00000 0.00156 0.00155 1.92258 A23 1.88136 -0.00026 0.00000 -0.00268 -0.00269 1.87867 A24 1.85105 0.00019 0.00000 0.00138 0.00139 1.85244 A25 2.09178 0.00040 0.00000 -0.00129 -0.00135 2.09043 A26 2.10754 -0.00061 0.00000 -0.00685 -0.00691 2.10063 A27 1.69887 -0.00011 0.00000 -0.00029 -0.00032 1.69856 A28 2.03615 0.00017 0.00000 0.00055 0.00036 2.03651 A29 1.64244 -0.00090 0.00000 0.00403 0.00405 1.64649 A30 1.65818 0.00115 0.00000 0.01974 0.01977 1.67795 A31 1.87212 0.00073 0.00000 0.00998 0.00994 1.88206 A32 1.56204 -0.00116 0.00000 -0.02007 -0.02004 1.54201 A33 1.76629 -0.00029 0.00000 -0.01962 -0.01961 1.74668 A34 2.19595 0.00059 0.00000 0.01064 0.01061 2.20656 A35 1.86704 -0.00057 0.00000 0.00369 0.00368 1.87072 A36 2.09369 0.00043 0.00000 0.00132 0.00085 2.09453 A37 1.87690 -0.00036 0.00000 -0.00520 -0.00528 1.87162 A38 1.71655 -0.00007 0.00000 0.00523 0.00527 1.72182 A39 1.52491 0.00030 0.00000 0.01444 0.01446 1.53936 A40 1.87134 0.00027 0.00000 -0.00457 -0.00459 1.86676 A41 2.20519 0.00009 0.00000 -0.00006 -0.00005 2.20514 A42 2.12061 -0.00033 0.00000 -0.00212 -0.00224 2.11838 A43 1.90143 -0.00003 0.00000 0.00195 0.00196 1.90340 A44 2.35487 -0.00008 0.00000 -0.00085 -0.00087 2.35400 A45 2.02672 0.00011 0.00000 -0.00099 -0.00101 2.02571 A46 1.88377 -0.00029 0.00000 -0.00045 -0.00047 1.88330 A47 1.90079 0.00064 0.00000 -0.00047 -0.00046 1.90032 A48 2.35103 -0.00002 0.00000 0.00226 0.00225 2.35328 A49 2.03128 -0.00061 0.00000 -0.00176 -0.00177 2.02951 D1 0.00516 -0.00021 0.00000 -0.01068 -0.01064 -0.00549 D2 2.95512 0.00020 0.00000 -0.00261 -0.00258 2.95254 D3 -2.97446 -0.00015 0.00000 -0.00181 -0.00178 -2.97624 D4 -0.02449 0.00027 0.00000 0.00626 0.00629 -0.01821 D5 0.59286 -0.00069 0.00000 -0.00005 -0.00006 0.59280 D6 -2.88649 -0.00080 0.00000 -0.02595 -0.02590 -2.91239 D7 -1.13570 0.00034 0.00000 -0.00432 -0.00433 -1.14003 D8 -2.71167 -0.00074 0.00000 -0.00888 -0.00888 -2.72055 D9 0.09217 -0.00085 0.00000 -0.03478 -0.03472 0.05745 D10 1.84296 0.00030 0.00000 -0.01315 -0.01315 1.82981 D11 -0.60801 0.00095 0.00000 0.01514 0.01514 -0.59287 D12 2.97291 -0.00039 0.00000 -0.01225 -0.01216 2.96075 D13 1.16263 0.00015 0.00000 -0.00376 -0.00381 1.15882 D14 2.72641 0.00053 0.00000 0.00714 0.00714 2.73355 D15 0.02415 -0.00081 0.00000 -0.02026 -0.02016 0.00399 D16 -1.78613 -0.00028 0.00000 -0.01176 -0.01181 -1.79794 D17 0.59155 -0.00101 0.00000 -0.01147 -0.01150 0.58005 D18 2.75856 -0.00071 0.00000 -0.01286 -0.01292 2.74563 D19 -1.50780 -0.00071 0.00000 -0.01424 -0.01431 -1.52211 D20 -2.96759 0.00004 0.00000 0.01056 0.01068 -2.95691 D21 -0.80058 0.00034 0.00000 0.00917 0.00925 -0.79133 D22 1.21624 0.00034 0.00000 0.00779 0.00787 1.22411 D23 -1.18056 -0.00051 0.00000 0.00441 0.00447 -1.17609 D24 0.98645 -0.00021 0.00000 0.00302 0.00304 0.98949 D25 3.00328 -0.00020 0.00000 0.00164 0.00166 3.00494 D26 -1.05732 0.00019 0.00000 0.01444 0.01442 -1.04290 D27 2.99884 -0.00017 0.00000 0.00850 0.00858 3.00741 D28 0.89591 -0.00032 0.00000 0.01374 0.01358 0.90949 D29 1.04755 0.00051 0.00000 0.01670 0.01676 1.06431 D30 -1.17948 0.00015 0.00000 0.01076 0.01091 -1.16857 D31 3.00078 0.00000 0.00000 0.01600 0.01592 3.01670 D32 3.09022 0.00076 0.00000 0.02363 0.02367 3.11389 D33 0.86319 0.00041 0.00000 0.01769 0.01782 0.88101 D34 -1.23974 0.00026 0.00000 0.02293 0.02283 -1.21691 D35 -0.02098 0.00018 0.00000 0.00375 0.00375 -0.01723 D36 2.14307 0.00031 0.00000 0.00288 0.00287 2.14594 D37 -2.11512 0.00046 0.00000 0.00371 0.00369 -2.11144 D38 -2.19002 0.00010 0.00000 0.00513 0.00515 -2.18487 D39 -0.02597 0.00024 0.00000 0.00427 0.00427 -0.02170 D40 1.99902 0.00038 0.00000 0.00509 0.00509 2.00411 D41 2.05785 0.00010 0.00000 0.00790 0.00792 2.06577 D42 -2.06129 0.00024 0.00000 0.00703 0.00704 -2.05425 D43 -0.03629 0.00038 0.00000 0.00786 0.00785 -0.02844 D44 -0.55692 0.00045 0.00000 0.00292 0.00290 -0.55402 D45 2.90899 0.00071 0.00000 0.02918 0.02918 2.93817 D46 1.20385 -0.00014 0.00000 0.00475 0.00470 1.20855 D47 -2.72369 0.00051 0.00000 0.00746 0.00745 -2.71623 D48 0.74222 0.00077 0.00000 0.03372 0.03374 0.77596 D49 -0.96292 -0.00008 0.00000 0.00929 0.00925 -0.95367 D50 1.54807 0.00034 0.00000 0.00648 0.00648 1.55455 D51 -1.26921 0.00060 0.00000 0.03274 0.03276 -1.23644 D52 -2.97435 -0.00026 0.00000 0.00832 0.00828 -2.96607 D53 0.94822 0.00038 0.00000 0.01573 0.01566 0.96387 D54 -0.99106 0.00021 0.00000 0.02007 0.02004 -0.97101 D55 -3.11098 0.00051 0.00000 0.01995 0.01987 -3.09111 D56 -1.16053 0.00016 0.00000 0.01632 0.01630 -1.14423 D57 -3.09980 0.00000 0.00000 0.02066 0.02069 -3.07912 D58 1.06345 0.00029 0.00000 0.02054 0.02052 1.08397 D59 3.07622 -0.00003 0.00000 0.01273 0.01269 3.08892 D60 1.13695 -0.00020 0.00000 0.01708 0.01708 1.15403 D61 -0.98298 0.00010 0.00000 0.01696 0.01691 -0.96607 D62 0.05907 -0.00009 0.00000 -0.01706 -0.01711 0.04197 D63 1.89022 -0.00020 0.00000 -0.01516 -0.01518 1.87504 D64 -1.68542 -0.00023 0.00000 -0.03192 -0.03194 -1.71736 D65 1.84451 -0.00075 0.00000 -0.03048 -0.03055 1.81396 D66 -2.60753 -0.00086 0.00000 -0.02858 -0.02862 -2.63615 D67 0.10002 -0.00089 0.00000 -0.04534 -0.04538 0.05463 D68 -1.82433 0.00017 0.00000 -0.00068 -0.00070 -1.82503 D69 0.00682 0.00006 0.00000 0.00122 0.00122 0.00804 D70 2.71436 0.00003 0.00000 -0.01554 -0.01554 2.69883 D71 -1.94704 -0.00070 0.00000 -0.00842 -0.00836 -1.95540 D72 1.21057 -0.00068 0.00000 -0.01013 -0.01007 1.20050 D73 0.01006 -0.00021 0.00000 -0.00425 -0.00427 0.00580 D74 -3.11551 -0.00018 0.00000 -0.00596 -0.00598 -3.12149 D75 2.66132 0.00073 0.00000 0.02676 0.02674 2.68806 D76 -0.46425 0.00076 0.00000 0.02505 0.02503 -0.43922 D77 1.92219 -0.00024 0.00000 -0.00272 -0.00279 1.91940 D78 -1.24004 -0.00002 0.00000 0.00392 0.00387 -1.23617 D79 -0.02156 0.00011 0.00000 0.00216 0.00217 -0.01939 D80 3.09940 0.00032 0.00000 0.00879 0.00883 3.10823 D81 -2.75461 0.00002 0.00000 0.01727 0.01721 -2.73740 D82 0.36635 0.00023 0.00000 0.02390 0.02387 0.39022 D83 0.02781 -0.00025 0.00000 -0.00479 -0.00482 0.02299 D84 -3.09751 -0.00042 0.00000 -0.01001 -0.01006 -3.10758 D85 -0.02355 0.00027 0.00000 0.00559 0.00561 -0.01794 D86 3.10534 0.00026 0.00000 0.00698 0.00700 3.11234 Item Value Threshold Converged? Maximum Force 0.003071 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.062514 0.001800 NO RMS Displacement 0.014998 0.001200 NO Predicted change in Energy=-2.541900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599673 0.719059 -1.075333 2 6 0 1.679962 -0.676663 -1.052886 3 6 0 1.572124 -1.319141 0.176623 4 6 0 2.118070 -0.665920 1.399231 5 6 0 2.015895 0.852964 1.379577 6 6 0 1.409945 1.390736 0.128958 7 1 0 1.459006 -2.414655 0.222372 8 1 0 1.650429 -1.248204 -1.993224 9 1 0 1.523825 1.253529 -2.034725 10 1 0 1.613214 -1.072996 2.315059 11 1 0 3.202975 -0.959496 1.474243 12 1 0 1.439765 1.211655 2.273872 13 1 0 3.048345 1.292976 1.475226 14 1 0 1.127844 2.455862 0.134092 15 6 0 -0.495134 -0.781194 0.544313 16 6 0 -0.577660 0.621518 0.565213 17 6 0 -1.258426 1.034896 -0.691371 18 8 0 -1.550327 -0.113316 -1.456043 19 1 0 -0.479842 -1.443687 1.414000 20 1 0 -0.590525 1.255621 1.453607 21 6 0 -1.114307 -1.239446 -0.730268 22 8 0 -1.323077 -2.327002 -1.243250 23 8 0 -1.610509 2.101378 -1.169397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398209 0.000000 3 C 2.392156 1.391438 0.000000 4 C 2.882771 2.490970 1.489807 0.000000 5 C 2.493543 2.893007 2.522315 1.522444 0.000000 6 C 1.391929 2.396624 2.715145 2.518903 1.490108 7 H 3.394700 2.166962 1.102288 2.208492 3.510924 8 H 2.171456 1.100803 2.172418 3.473686 3.990522 9 H 1.100838 2.171181 3.392790 3.978626 3.472757 10 H 3.834893 3.391841 2.152948 1.122199 2.178670 11 H 3.447964 2.964109 2.114909 1.126424 2.168670 12 H 3.389011 3.832853 3.289514 2.179537 1.122652 13 H 2.988876 3.484724 3.269367 2.169899 1.126371 14 H 2.168368 3.395065 3.801295 3.510933 2.215660 15 C 3.043391 2.700558 2.167518 2.751910 3.110210 16 C 2.727945 3.066003 2.922110 3.101620 2.728238 17 C 2.901019 3.419686 3.782449 4.320199 3.878544 18 O 3.280289 3.303735 3.724153 4.681357 4.657508 19 H 3.898542 3.367285 2.399412 2.711879 3.391828 20 H 3.388275 3.895040 3.596823 3.321410 2.638378 21 C 3.364595 2.868580 2.836497 3.913050 4.315993 22 O 4.224826 3.431924 3.378463 4.645793 5.304729 23 O 3.496416 4.307933 4.862188 5.306420 4.605064 6 7 8 9 10 6 C 0.000000 7 H 3.806854 0.000000 8 H 3.394922 2.511199 0.000000 9 H 2.171017 4.307466 2.505278 0.000000 10 H 3.300051 2.490615 4.312004 4.933693 0.000000 11 H 3.247821 2.593472 3.810128 4.475475 1.801997 12 H 2.152583 4.166431 4.929847 4.309620 2.291596 13 H 2.122816 4.224000 4.521273 3.826940 2.891841 14 H 1.101862 4.882561 4.303333 2.511209 4.176726 15 C 2.918754 2.567198 3.355686 3.855869 2.768722 16 C 2.175451 3.672042 3.873737 3.402257 3.276166 17 C 2.814208 4.485396 3.920306 3.097308 4.661346 18 O 3.679350 4.143589 3.438222 3.413730 5.014996 19 H 3.640959 2.474245 4.023114 4.814910 2.308723 20 H 2.403087 4.380348 4.813695 4.079085 3.319793 21 C 3.745394 2.985060 3.039556 3.856978 4.091588 22 O 4.813932 3.145746 3.250846 4.642358 4.780784 23 O 3.363611 5.635025 4.746800 3.360311 5.710558 11 12 13 14 15 11 H 0.000000 12 H 2.908988 0.000000 13 H 2.257774 1.797771 0.000000 14 H 4.215073 2.494795 2.615199 0.000000 15 C 3.817403 3.272103 4.210110 3.644293 0.000000 16 C 4.197516 2.708833 3.798275 2.541540 1.405293 17 C 5.345239 4.012997 4.827942 2.897381 2.325449 18 O 5.647697 4.960692 5.631855 4.037550 2.358160 19 H 3.714998 3.387493 4.465555 4.407868 1.093383 20 H 4.392927 2.190170 3.639126 2.476790 2.232607 21 C 4.855632 4.642848 5.348368 4.407909 1.489270 22 O 5.453438 5.703116 6.293146 5.547962 2.504075 23 O 6.287083 4.685283 5.417792 3.053411 3.534132 16 17 18 19 20 16 C 0.000000 17 C 1.487726 0.000000 18 O 2.360411 1.410079 0.000000 19 H 2.234967 3.343973 3.339607 0.000000 20 H 1.091557 2.257375 3.355782 2.701866 0.000000 21 C 2.330118 2.279236 1.408912 2.245472 3.356936 22 O 3.538355 3.407508 2.235471 2.924427 4.543662 23 O 2.503125 1.220596 2.233978 4.529882 2.938677 21 22 23 21 C 0.000000 22 O 1.220457 0.000000 23 O 3.405900 4.438313 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830736 -0.645770 -1.455777 2 6 0 -0.854993 0.751395 -1.407510 3 6 0 -1.328080 1.358506 -0.248327 4 6 0 -2.422509 0.711155 0.528002 5 6 0 -2.385468 -0.810280 0.486773 6 6 0 -1.273507 -1.354453 -0.342588 7 1 0 -1.206617 2.444146 -0.101111 8 1 0 -0.351919 1.341272 -2.189000 9 1 0 -0.322969 -1.162001 -2.284947 10 1 0 -2.406431 1.067029 1.592157 11 1 0 -3.395844 1.066345 0.086085 12 1 0 -2.327816 -1.222360 1.529469 13 1 0 -3.352741 -1.190772 0.052814 14 1 0 -1.072563 -2.434187 -0.253735 15 6 0 0.280941 0.691593 1.041795 16 6 0 0.285944 -0.713658 1.032216 17 6 0 1.471297 -1.137957 0.239602 18 8 0 2.142558 0.008030 -0.234153 19 1 0 -0.125332 1.334048 1.827722 20 1 0 -0.157510 -1.367299 1.785607 21 6 0 1.456583 1.141223 0.245790 22 8 0 1.931141 2.225893 -0.050522 23 8 0 1.966665 -2.212266 -0.060940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578457 0.8594367 0.6518726 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7487423050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001157 0.002299 -0.004227 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513098662486E-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 -0.000559551 0.003159698 0.000397712 2 6 -0.001140399 -0.001166307 0.000511362 3 6 0.002927963 -0.000807073 -0.001002992 4 6 -0.000321787 -0.000313293 0.000709214 5 6 -0.000155913 0.000751965 0.000471002 6 6 0.001706884 -0.000638851 -0.001067547 7 1 -0.000577588 0.000066041 -0.000283309 8 1 0.000478177 -0.000028350 0.000077881 9 1 -0.000343563 -0.000048230 0.000018977 10 1 -0.000367079 0.000063209 -0.000191377 11 1 0.000055318 0.000011781 0.000406921 12 1 -0.000047528 -0.000188539 0.000014334 13 1 -0.000061236 -0.000076034 -0.000436531 14 1 0.001567914 0.000515111 -0.000283157 15 6 -0.001811058 -0.001188778 0.002453578 16 6 -0.000744295 -0.002565568 -0.001088617 17 6 -0.000629451 0.000509159 -0.000869618 18 8 -0.000253095 0.000020441 0.000498989 19 1 0.001217037 0.000465689 0.000220563 20 1 -0.000956457 0.000571528 0.000107015 21 6 -0.000440891 0.000685367 -0.000717091 22 8 0.000123619 -0.000025594 -0.000041909 23 8 0.000332977 0.000226627 0.000094602 ------------------------------------------------------------------- Cartesian Forces: Max 0.003159698 RMS 0.000923698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002491151 RMS 0.000392720 Search for a saddle point. Step number 106 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 103 104 105 106 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03179 0.00322 0.00519 0.00570 0.01037 Eigenvalues --- 0.01429 0.01482 0.01679 0.02081 0.02231 Eigenvalues --- 0.02926 0.03060 0.03126 0.03463 0.03636 Eigenvalues --- 0.03799 0.03863 0.04055 0.04313 0.04543 Eigenvalues --- 0.04784 0.04932 0.05304 0.05569 0.06084 Eigenvalues --- 0.06423 0.06772 0.06901 0.07597 0.08706 Eigenvalues --- 0.09654 0.09721 0.10257 0.11122 0.12177 Eigenvalues --- 0.13683 0.14762 0.16144 0.20909 0.22791 Eigenvalues --- 0.25820 0.28149 0.29959 0.31237 0.34667 Eigenvalues --- 0.35956 0.37814 0.38512 0.39606 0.39632 Eigenvalues --- 0.39676 0.40221 0.40245 0.40715 0.41746 Eigenvalues --- 0.43373 0.44392 0.46302 0.52834 0.58555 Eigenvalues --- 0.63875 0.93228 0.94597 Eigenvectors required to have negative eigenvalues: R8 R16 D70 D81 D11 1 0.52569 0.35148 0.22695 -0.19172 0.17550 D82 D17 D14 D19 D18 1 -0.17031 -0.15935 0.15488 -0.14910 -0.14654 RFO step: Lambda0=1.051663516D-04 Lambda=-4.41281879D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02451453 RMS(Int)= 0.00033642 Iteration 2 RMS(Cart)= 0.00040462 RMS(Int)= 0.00013441 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00013441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64223 0.00177 0.00000 0.00137 0.00127 2.64350 R2 2.63036 -0.00142 0.00000 0.00392 0.00385 2.63422 R3 2.08028 -0.00002 0.00000 -0.00031 -0.00031 2.07998 R4 2.62944 -0.00001 0.00000 0.00382 0.00379 2.63323 R5 2.08022 -0.00006 0.00000 0.00004 0.00004 2.08025 R6 2.81533 0.00044 0.00000 0.00132 0.00136 2.81668 R7 2.08302 -0.00002 0.00000 -0.00085 -0.00085 2.08217 R8 4.09602 0.00099 0.00000 0.04232 0.04230 4.13832 R9 2.87700 0.00046 0.00000 -0.00309 -0.00297 2.87404 R10 2.12065 -0.00001 0.00000 0.00028 0.00028 2.12093 R11 2.12863 0.00008 0.00000 -0.00007 -0.00007 2.12856 R12 2.81590 0.00011 0.00000 -0.00035 -0.00029 2.81561 R13 2.12151 -0.00002 0.00000 -0.00006 -0.00006 2.12145 R14 2.12853 -0.00012 0.00000 -0.00089 -0.00089 2.12764 R15 2.08222 0.00010 0.00000 0.00107 0.00107 2.08328 R16 4.11101 0.00249 0.00000 -0.06799 -0.06799 4.04302 R17 2.65562 0.00002 0.00000 0.00433 0.00437 2.65999 R18 2.06619 -0.00009 0.00000 -0.00275 -0.00275 2.06344 R19 2.81431 0.00072 0.00000 -0.00096 -0.00097 2.81334 R20 2.81139 0.00057 0.00000 0.00340 0.00346 2.81485 R21 2.06274 0.00043 0.00000 0.00458 0.00458 2.06732 R22 2.66466 -0.00034 0.00000 -0.00395 -0.00398 2.66068 R23 2.30659 0.00006 0.00000 0.00059 0.00059 2.30718 R24 2.66246 0.00006 0.00000 0.00418 0.00411 2.66656 R25 2.30633 0.00002 0.00000 0.00032 0.00032 2.30665 A1 2.06648 -0.00034 0.00000 -0.00653 -0.00648 2.06000 A2 2.09740 0.00021 0.00000 0.00314 0.00310 2.10050 A3 2.10639 0.00015 0.00000 0.00292 0.00289 2.10928 A4 2.06082 0.00020 0.00000 0.00295 0.00301 2.06383 A5 2.09789 0.00000 0.00000 0.00233 0.00223 2.10012 A6 2.10948 -0.00015 0.00000 -0.00271 -0.00279 2.10669 A7 2.08782 0.00002 0.00000 0.00373 0.00363 2.09144 A8 2.09847 0.00000 0.00000 0.00853 0.00831 2.10679 A9 1.68023 0.00008 0.00000 -0.00209 -0.00205 1.67818 A10 2.02563 0.00016 0.00000 0.00058 0.00033 2.02595 A11 1.67244 -0.00029 0.00000 -0.01931 -0.01951 1.65294 A12 1.71302 -0.00028 0.00000 -0.01123 -0.01107 1.70195 A13 1.98477 -0.00021 0.00000 -0.00152 -0.00156 1.98321 A14 1.92391 -0.00009 0.00000 -0.00154 -0.00154 1.92237 A15 1.86850 0.00028 0.00000 0.00514 0.00516 1.87366 A16 1.92010 0.00030 0.00000 -0.00179 -0.00182 1.91828 A17 1.90235 -0.00026 0.00000 0.00039 0.00044 1.90279 A18 1.85919 -0.00002 0.00000 -0.00039 -0.00040 1.85879 A19 1.98032 0.00024 0.00000 0.00131 0.00132 1.98164 A20 1.92081 -0.00003 0.00000 -0.00268 -0.00275 1.91807 A21 1.90405 -0.00016 0.00000 -0.00100 -0.00094 1.90311 A22 1.92258 -0.00005 0.00000 -0.00237 -0.00236 1.92022 A23 1.87867 -0.00018 0.00000 0.00037 0.00035 1.87902 A24 1.85244 0.00018 0.00000 0.00471 0.00472 1.85716 A25 2.09043 0.00056 0.00000 0.00540 0.00529 2.09573 A26 2.10063 -0.00041 0.00000 -0.00207 -0.00237 2.09826 A27 1.69856 0.00001 0.00000 0.00092 0.00085 1.69940 A28 2.03651 -0.00022 0.00000 -0.01585 -0.01611 2.02040 A29 1.64649 -0.00051 0.00000 0.01258 0.01244 1.65893 A30 1.67795 0.00071 0.00000 0.02200 0.02230 1.70025 A31 1.88206 -0.00001 0.00000 -0.00969 -0.01010 1.87196 A32 1.54201 -0.00032 0.00000 -0.01028 -0.01001 1.53200 A33 1.74668 0.00034 0.00000 -0.00798 -0.00793 1.73875 A34 2.20656 0.00022 0.00000 0.00221 0.00185 2.20841 A35 1.87072 -0.00071 0.00000 -0.00570 -0.00561 1.86512 A36 2.09453 0.00056 0.00000 0.01853 0.01834 2.11287 A37 1.87162 -0.00006 0.00000 0.01121 0.01070 1.88232 A38 1.72182 0.00004 0.00000 0.02056 0.02068 1.74249 A39 1.53936 0.00004 0.00000 0.01012 0.01049 1.54986 A40 1.86676 0.00055 0.00000 0.00576 0.00560 1.87236 A41 2.20514 -0.00005 0.00000 -0.00522 -0.00566 2.19947 A42 2.11838 -0.00054 0.00000 -0.02031 -0.02071 2.09767 A43 1.90340 -0.00028 0.00000 -0.00499 -0.00490 1.89850 A44 2.35400 -0.00021 0.00000 -0.00338 -0.00344 2.35056 A45 2.02571 0.00049 0.00000 0.00829 0.00824 2.03395 A46 1.88330 0.00012 0.00000 0.00319 0.00317 1.88646 A47 1.90032 0.00032 0.00000 0.00177 0.00176 1.90208 A48 2.35328 -0.00020 0.00000 0.00092 0.00091 2.35419 A49 2.02951 -0.00013 0.00000 -0.00261 -0.00262 2.02689 D1 -0.00549 0.00006 0.00000 -0.01000 -0.01004 -0.01552 D2 2.95254 0.00033 0.00000 0.00533 0.00524 2.95778 D3 -2.97624 -0.00009 0.00000 -0.00720 -0.00715 -2.98339 D4 -0.01821 0.00019 0.00000 0.00813 0.00812 -0.01008 D5 0.59280 -0.00039 0.00000 0.00208 0.00216 0.59496 D6 -2.91239 -0.00067 0.00000 -0.04059 -0.04059 -2.95298 D7 -1.14003 0.00007 0.00000 -0.01444 -0.01421 -1.15424 D8 -2.72055 -0.00025 0.00000 -0.00072 -0.00073 -2.72128 D9 0.05745 -0.00052 0.00000 -0.04339 -0.04347 0.01397 D10 1.82981 0.00022 0.00000 -0.01725 -0.01710 1.81271 D11 -0.59287 0.00046 0.00000 0.01178 0.01178 -0.58110 D12 2.96075 -0.00010 0.00000 -0.02373 -0.02390 2.93685 D13 1.15882 0.00018 0.00000 -0.01127 -0.01152 1.14729 D14 2.73355 0.00017 0.00000 -0.00422 -0.00411 2.72944 D15 0.00399 -0.00040 0.00000 -0.03973 -0.03979 -0.03580 D16 -1.79794 -0.00012 0.00000 -0.02726 -0.02741 -1.82536 D17 0.58005 -0.00058 0.00000 -0.00460 -0.00458 0.57548 D18 2.74563 -0.00041 0.00000 -0.00929 -0.00933 2.73631 D19 -1.52211 -0.00032 0.00000 -0.00770 -0.00773 -1.52984 D20 -2.95691 -0.00008 0.00000 0.03126 0.03130 -2.92561 D21 -0.79133 0.00010 0.00000 0.02657 0.02655 -0.76478 D22 1.22411 0.00018 0.00000 0.02816 0.02814 1.25225 D23 -1.17609 -0.00051 0.00000 0.00860 0.00875 -1.16733 D24 0.98949 -0.00034 0.00000 0.00391 0.00400 0.99350 D25 3.00494 -0.00025 0.00000 0.00550 0.00560 3.01053 D26 -1.04290 0.00040 0.00000 0.04256 0.04230 -1.00060 D27 3.00741 0.00028 0.00000 0.04622 0.04612 3.05353 D28 0.90949 -0.00025 0.00000 0.02986 0.02979 0.93928 D29 1.06431 0.00038 0.00000 0.04235 0.04211 1.10642 D30 -1.16857 0.00027 0.00000 0.04602 0.04593 -1.12264 D31 3.01670 -0.00026 0.00000 0.02965 0.02960 3.04630 D32 3.11389 0.00044 0.00000 0.03669 0.03657 -3.13273 D33 0.88101 0.00032 0.00000 0.04035 0.04038 0.92139 D34 -1.21691 -0.00021 0.00000 0.02399 0.02406 -1.19285 D35 -0.01723 -0.00001 0.00000 -0.00378 -0.00380 -0.02103 D36 2.14594 0.00007 0.00000 -0.00800 -0.00804 2.13790 D37 -2.11144 0.00018 0.00000 -0.00440 -0.00445 -2.11589 D38 -2.18487 0.00003 0.00000 0.00076 0.00078 -2.18408 D39 -0.02170 0.00012 0.00000 -0.00345 -0.00345 -0.02515 D40 2.00411 0.00022 0.00000 0.00014 0.00014 2.00425 D41 2.06577 0.00003 0.00000 0.00202 0.00204 2.06781 D42 -2.05425 0.00012 0.00000 -0.00219 -0.00220 -2.05644 D43 -0.02844 0.00022 0.00000 0.00140 0.00140 -0.02704 D44 -0.55402 0.00018 0.00000 0.00343 0.00342 -0.55061 D45 2.93817 0.00049 0.00000 0.04197 0.04177 2.97994 D46 1.20855 -0.00001 0.00000 0.01304 0.01296 1.22151 D47 -2.71623 0.00008 0.00000 0.00782 0.00787 -2.70836 D48 0.77596 0.00039 0.00000 0.04636 0.04623 0.82218 D49 -0.95367 -0.00011 0.00000 0.01743 0.01742 -0.93625 D50 1.55455 -0.00001 0.00000 0.00325 0.00331 1.55786 D51 -1.23644 0.00030 0.00000 0.04180 0.04167 -1.19478 D52 -2.96607 -0.00019 0.00000 0.01286 0.01286 -2.95321 D53 0.96387 0.00055 0.00000 0.04660 0.04682 1.01069 D54 -0.97101 -0.00004 0.00000 0.02919 0.02918 -0.94183 D55 -3.09111 0.00050 0.00000 0.04700 0.04699 -3.04412 D56 -1.14423 0.00007 0.00000 0.03849 0.03877 -1.10546 D57 -3.07912 -0.00052 0.00000 0.02108 0.02113 -3.05798 D58 1.08397 0.00002 0.00000 0.03889 0.03895 1.12292 D59 3.08892 0.00028 0.00000 0.04945 0.04958 3.13850 D60 1.15403 -0.00031 0.00000 0.03204 0.03195 1.18598 D61 -0.96607 0.00023 0.00000 0.04985 0.04976 -0.91631 D62 0.04197 -0.00017 0.00000 -0.04664 -0.04672 -0.00475 D63 1.87504 0.00007 0.00000 -0.01682 -0.01672 1.85832 D64 -1.71736 -0.00015 0.00000 -0.06671 -0.06663 -1.78399 D65 1.81396 -0.00050 0.00000 -0.06721 -0.06737 1.74659 D66 -2.63615 -0.00027 0.00000 -0.03738 -0.03737 -2.67352 D67 0.05463 -0.00048 0.00000 -0.08728 -0.08728 -0.03265 D68 -1.82503 -0.00024 0.00000 -0.03107 -0.03125 -1.85628 D69 0.00804 0.00000 0.00000 -0.00124 -0.00125 0.00679 D70 2.69883 -0.00022 0.00000 -0.05114 -0.05116 2.64767 D71 -1.95540 0.00002 0.00000 0.01643 0.01662 -1.93877 D72 1.20050 -0.00001 0.00000 0.00900 0.00914 1.20964 D73 0.00580 -0.00009 0.00000 0.00076 0.00069 0.00649 D74 -3.12149 -0.00012 0.00000 -0.00667 -0.00679 -3.12828 D75 2.68806 0.00008 0.00000 0.02920 0.02933 2.71740 D76 -0.43922 0.00004 0.00000 0.02177 0.02185 -0.41737 D77 1.91940 0.00019 0.00000 0.02302 0.02292 1.94232 D78 -1.23617 0.00016 0.00000 0.01517 0.01514 -1.22103 D79 -0.01939 0.00009 0.00000 0.00135 0.00142 -0.01797 D80 3.10823 0.00006 0.00000 -0.00651 -0.00636 3.10187 D81 -2.73740 0.00016 0.00000 0.04397 0.04370 -2.69370 D82 0.39022 0.00013 0.00000 0.03612 0.03591 0.42613 D83 0.02299 -0.00015 0.00000 -0.00090 -0.00101 0.02198 D84 -3.10758 -0.00012 0.00000 0.00537 0.00526 -3.10232 D85 -0.01794 0.00014 0.00000 0.00002 0.00013 -0.01780 D86 3.11234 0.00016 0.00000 0.00593 0.00606 3.11840 Item Value Threshold Converged? Maximum Force 0.002491 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.105860 0.001800 NO RMS Displacement 0.024557 0.001200 NO Predicted change in Energy=-1.860989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.595048 0.733927 -1.074066 2 6 0 1.681300 -0.662269 -1.065803 3 6 0 1.586101 -1.321696 0.158034 4 6 0 2.124196 -0.678862 1.390464 5 6 0 2.005154 0.837345 1.388851 6 6 0 1.399534 1.385365 0.142711 7 1 0 1.455574 -2.414988 0.199475 8 1 0 1.661394 -1.226026 -2.011103 9 1 0 1.516142 1.280632 -2.026104 10 1 0 1.618215 -1.100990 2.299010 11 1 0 3.211638 -0.961652 1.469475 12 1 0 1.416574 1.175324 2.283070 13 1 0 3.032027 1.286520 1.495713 14 1 0 1.149373 2.458833 0.163504 15 6 0 -0.494348 -0.769409 0.561010 16 6 0 -0.564251 0.636340 0.542534 17 6 0 -1.248444 1.028707 -0.721075 18 8 0 -1.556549 -0.135785 -1.450059 19 1 0 -0.447279 -1.406286 1.446715 20 1 0 -0.610136 1.289767 1.418730 21 6 0 -1.127675 -1.249890 -0.697731 22 8 0 -1.347934 -2.346157 -1.187231 23 8 0 -1.594388 2.089725 -1.216233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398883 0.000000 3 C 2.396609 1.393443 0.000000 4 C 2.889617 2.495933 1.490525 0.000000 5 C 2.498969 2.894660 2.520312 1.520874 0.000000 6 C 1.393967 2.394307 2.713526 2.518543 1.489956 7 H 3.399563 2.173455 1.101837 2.208992 3.506327 8 H 2.173444 1.100823 2.172552 3.476239 3.991913 9 H 1.100676 2.173550 3.398156 3.985259 3.478154 10 H 3.839935 3.393880 2.152561 1.122348 2.176064 11 H 3.458028 2.976441 2.119405 1.126384 2.167601 12 H 3.390730 3.829071 3.283234 2.176116 1.122623 13 H 2.995669 3.490502 3.268467 2.167478 1.125898 14 H 2.169218 3.396384 3.805674 3.507255 2.205234 15 C 3.049437 2.718722 2.189904 2.748267 3.084557 16 C 2.699165 3.052153 2.933557 3.110706 2.712655 17 C 2.880441 3.400241 3.785745 4.330022 3.882564 18 O 3.290947 3.302803 3.724057 4.680961 4.657480 19 H 3.886637 3.375968 2.408836 2.672975 3.324402 20 H 3.374289 3.903080 3.637657 3.369403 2.654302 21 C 3.389746 2.893288 2.846414 3.906572 4.304067 22 O 4.261556 3.467922 3.386417 4.634660 5.292833 23 O 3.468559 4.280915 4.862295 5.318629 4.616451 6 7 8 9 10 6 C 0.000000 7 H 3.801191 0.000000 8 H 3.395122 2.518462 0.000000 9 H 2.174471 4.314450 2.510908 0.000000 10 H 3.298395 2.482154 4.312143 4.938538 0.000000 11 H 3.248464 2.609377 3.819369 4.485712 1.801816 12 H 2.150708 4.151293 4.926089 4.311611 2.285283 13 H 2.122597 4.226890 4.526509 3.834206 2.888660 14 H 1.102427 4.883563 4.309208 2.513376 4.177623 15 C 2.899106 2.576982 3.386959 3.864957 2.755633 16 C 2.139474 3.675322 3.865614 3.367647 3.296465 17 C 2.808045 4.474166 3.900660 3.067491 4.676991 18 O 3.686359 4.121725 3.443626 3.432127 5.006622 19 H 3.592278 2.488762 4.054073 4.809888 2.255188 20 H 2.382464 4.413497 4.822118 4.048212 3.384695 21 C 3.746692 2.972475 3.082924 3.893313 4.067252 22 O 4.820952 3.128474 3.315043 4.696832 4.743664 23 O 3.362502 5.621294 4.714461 3.314501 5.732226 11 12 13 14 15 11 H 0.000000 12 H 2.907036 0.000000 13 H 2.255488 1.800551 0.000000 14 H 4.202167 2.492258 2.587176 0.000000 15 C 3.820550 3.224764 4.187581 3.644362 0.000000 16 C 4.203586 2.691401 3.776837 2.530149 1.407607 17 C 5.352790 4.018545 4.827323 2.928697 2.333585 18 O 5.651668 4.949215 5.635207 4.081378 2.360964 19 H 3.685904 3.292134 4.399906 4.374365 1.091926 20 H 4.435924 2.206295 3.642978 2.457270 2.233673 21 C 4.858961 4.608693 5.343004 4.436361 1.488756 22 O 5.455697 5.664479 6.291151 5.581124 2.504214 23 O 6.294586 4.706075 5.422500 3.093241 3.541656 16 17 18 19 20 16 C 0.000000 17 C 1.489556 0.000000 18 O 2.356111 1.407973 0.000000 19 H 2.236861 3.357137 3.352008 0.000000 20 H 1.093980 2.248188 3.340336 2.701112 0.000000 21 C 2.326708 2.281914 1.411085 2.255227 3.346209 22 O 3.535750 3.408358 2.235697 2.938063 4.533797 23 O 2.503352 1.220909 2.238080 4.541943 2.924331 21 22 23 21 C 0.000000 22 O 1.220625 0.000000 23 O 3.411700 4.442817 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830877 -0.696818 -1.437415 2 6 0 -0.852728 0.701893 -1.435899 3 6 0 -1.331656 1.352781 -0.300708 4 6 0 -2.422852 0.733647 0.504046 5 6 0 -2.380455 -0.786541 0.521055 6 6 0 -1.272702 -1.360095 -0.293737 7 1 0 -1.192226 2.438344 -0.173605 8 1 0 -0.356709 1.266445 -2.240297 9 1 0 -0.325805 -1.244261 -2.247783 10 1 0 -2.400118 1.128398 1.554436 11 1 0 -3.401161 1.068654 0.057477 12 1 0 -2.309892 -1.154970 1.579149 13 1 0 -3.349373 -1.185644 0.109278 14 1 0 -1.108043 -2.444484 -0.182685 15 6 0 0.272631 0.699185 1.038976 16 6 0 0.284695 -0.708248 1.020401 17 6 0 1.476067 -1.130099 0.232081 18 8 0 2.144975 0.019942 -0.228741 19 1 0 -0.168899 1.335319 1.808837 20 1 0 -0.124147 -1.365379 1.793589 21 6 0 1.453163 1.151606 0.252812 22 8 0 1.927003 2.237149 -0.042138 23 8 0 1.973605 -2.205376 -0.062631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566983 0.8592629 0.6515589 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6927969175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007459 0.000071 -0.000815 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) = -0.513419863561E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172317 -0.000878956 0.001197269 2 6 -0.000162981 -0.001095139 0.001921440 3 6 -0.000333386 0.002098915 -0.001089409 4 6 -0.000241387 -0.001425159 -0.000254776 5 6 0.000457712 0.000407796 0.000580505 6 6 0.001483546 0.001366667 -0.001101072 7 1 0.000316763 0.000050268 -0.001013097 8 1 0.000033929 0.000179715 0.000135806 9 1 -0.000045932 -0.000069019 0.000221920 10 1 -0.000092467 -0.000190833 -0.000059297 11 1 -0.000072581 -0.000239162 0.000065401 12 1 0.000145583 0.000164561 0.000147411 13 1 0.000060580 0.000201213 -0.000167515 14 1 0.000376130 0.000446901 -0.000906228 15 6 0.000129740 0.000874316 -0.001871460 16 6 -0.000916024 0.000146663 0.002270386 17 6 -0.000928066 -0.000980732 0.000181918 18 8 -0.000584563 -0.000518092 -0.000358504 19 1 -0.000256451 -0.000021433 -0.000055559 20 1 -0.000316254 -0.000289392 0.000080680 21 6 0.000502045 0.000522925 0.000036817 22 8 -0.000043769 0.000432866 0.000155688 23 8 0.000660151 -0.001184889 -0.000118326 ------------------------------------------------------------------- Cartesian Forces: Max 0.002270386 RMS 0.000755748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002632096 RMS 0.000456399 Search for a saddle point. Step number 107 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 103 104 105 106 107 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03186 -0.00013 0.00570 0.00720 0.01013 Eigenvalues --- 0.01421 0.01466 0.01694 0.02065 0.02223 Eigenvalues --- 0.02958 0.03044 0.03114 0.03569 0.03647 Eigenvalues --- 0.03786 0.03881 0.04062 0.04332 0.04573 Eigenvalues --- 0.04784 0.04981 0.05269 0.05603 0.06116 Eigenvalues --- 0.06439 0.06779 0.06898 0.07582 0.08667 Eigenvalues --- 0.09627 0.09710 0.10146 0.11084 0.12270 Eigenvalues --- 0.13701 0.14753 0.16142 0.20899 0.22775 Eigenvalues --- 0.25804 0.28328 0.29943 0.31241 0.34692 Eigenvalues --- 0.35950 0.37809 0.38500 0.39605 0.39629 Eigenvalues --- 0.39676 0.40232 0.40243 0.40711 0.41752 Eigenvalues --- 0.43378 0.44393 0.46309 0.52847 0.58537 Eigenvalues --- 0.63913 0.93229 0.94610 Eigenvectors required to have negative eigenvalues: R8 R16 D70 D11 D81 1 -0.51790 -0.35599 -0.20804 -0.17582 0.16540 D44 D50 D14 D17 D5 1 -0.15894 -0.15813 -0.15369 0.15144 0.14896 RFO step: Lambda0=1.088070340D-05 Lambda=-8.60200973D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09623457 RMS(Int)= 0.00449654 Iteration 2 RMS(Cart)= 0.00581380 RMS(Int)= 0.00112060 Iteration 3 RMS(Cart)= 0.00002067 RMS(Int)= 0.00112046 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64350 -0.00055 0.00000 -0.00298 -0.00146 2.64204 R2 2.63422 -0.00096 0.00000 -0.00784 -0.00760 2.62662 R3 2.07998 -0.00022 0.00000 0.00059 0.00059 2.08056 R4 2.63323 -0.00263 0.00000 -0.01275 -0.01155 2.62168 R5 2.08025 -0.00021 0.00000 -0.00083 -0.00083 2.07942 R6 2.81668 -0.00035 0.00000 -0.00217 -0.00248 2.81420 R7 2.08217 -0.00013 0.00000 -0.00185 -0.00185 2.08032 R8 4.13832 -0.00012 0.00000 -0.09662 -0.09678 4.04154 R9 2.87404 0.00124 0.00000 0.01988 0.01895 2.89299 R10 2.12093 0.00007 0.00000 -0.00152 -0.00152 2.11941 R11 2.12856 -0.00001 0.00000 0.00081 0.00081 2.12937 R12 2.81561 0.00065 0.00000 0.01308 0.01272 2.82833 R13 2.12145 0.00009 0.00000 0.00053 0.00053 2.12198 R14 2.12764 0.00012 0.00000 -0.00310 -0.00310 2.12454 R15 2.08328 0.00033 0.00000 0.00079 0.00079 2.08407 R16 4.04302 0.00208 0.00000 0.04555 0.04537 4.08839 R17 2.65999 -0.00057 0.00000 0.00165 0.00041 2.66041 R18 2.06344 -0.00004 0.00000 0.00275 0.00275 2.06619 R19 2.81334 -0.00035 0.00000 -0.00484 -0.00469 2.80865 R20 2.81485 0.00041 0.00000 0.00578 0.00534 2.82019 R21 2.06732 -0.00009 0.00000 -0.00337 -0.00337 2.06395 R22 2.66068 -0.00030 0.00000 0.00798 0.00820 2.66888 R23 2.30718 -0.00117 0.00000 -0.00373 -0.00373 2.30345 R24 2.66656 -0.00115 0.00000 -0.00960 -0.00897 2.65759 R25 2.30665 -0.00044 0.00000 -0.00225 -0.00225 2.30439 A1 2.06000 0.00059 0.00000 0.02197 0.02010 2.08010 A2 2.10050 -0.00025 0.00000 -0.00692 -0.00594 2.09456 A3 2.10928 -0.00034 0.00000 -0.01557 -0.01469 2.09459 A4 2.06383 0.00024 0.00000 -0.00063 -0.00156 2.06227 A5 2.10012 -0.00019 0.00000 -0.00225 -0.00192 2.09821 A6 2.10669 -0.00004 0.00000 0.00565 0.00607 2.11277 A7 2.09144 0.00024 0.00000 -0.01251 -0.01288 2.07856 A8 2.10679 -0.00040 0.00000 -0.01687 -0.01670 2.09008 A9 1.67818 0.00009 0.00000 0.02242 0.02122 1.69940 A10 2.02595 0.00007 0.00000 0.01981 0.01979 2.04574 A11 1.65294 0.00030 0.00000 -0.01407 -0.01415 1.63879 A12 1.70195 -0.00011 0.00000 0.01737 0.01848 1.72043 A13 1.98321 0.00004 0.00000 -0.00048 -0.00330 1.97991 A14 1.92237 -0.00007 0.00000 0.00607 0.00683 1.92919 A15 1.87366 -0.00018 0.00000 -0.00406 -0.00309 1.87057 A16 1.91828 0.00023 0.00000 0.00033 0.00087 1.91915 A17 1.90279 0.00000 0.00000 0.00118 0.00232 1.90511 A18 1.85879 -0.00004 0.00000 -0.00342 -0.00384 1.85495 A19 1.98164 -0.00069 0.00000 0.00373 0.00123 1.98287 A20 1.91807 0.00035 0.00000 -0.01128 -0.01130 1.90676 A21 1.90311 0.00024 0.00000 0.01208 0.01349 1.91661 A22 1.92022 0.00019 0.00000 -0.00876 -0.00787 1.91235 A23 1.87902 0.00009 0.00000 0.00285 0.00332 1.88233 A24 1.85716 -0.00015 0.00000 0.00192 0.00161 1.85877 A25 2.09573 -0.00037 0.00000 0.01655 0.01425 2.10998 A26 2.09826 -0.00009 0.00000 -0.03860 -0.03655 2.06171 A27 1.69940 -0.00049 0.00000 -0.04737 -0.04768 1.65172 A28 2.02040 0.00044 0.00000 0.02244 0.02273 2.04313 A29 1.65893 0.00011 0.00000 -0.02917 -0.02944 1.62949 A30 1.70025 0.00045 0.00000 0.07856 0.07917 1.77942 A31 1.87196 0.00023 0.00000 0.05843 0.05593 1.92789 A32 1.53200 -0.00004 0.00000 0.01318 0.01387 1.54587 A33 1.73875 -0.00021 0.00000 -0.05658 -0.05595 1.68280 A34 2.20841 0.00003 0.00000 -0.00987 -0.00978 2.19863 A35 1.86512 0.00035 0.00000 0.02896 0.02856 1.89367 A36 2.11287 -0.00041 0.00000 -0.03068 -0.03054 2.08233 A37 1.88232 -0.00031 0.00000 -0.04623 -0.04821 1.83411 A38 1.74249 0.00051 0.00000 0.05008 0.05195 1.79444 A39 1.54986 0.00014 0.00000 0.00656 0.00739 1.55725 A40 1.87236 -0.00109 0.00000 -0.03437 -0.03585 1.83650 A41 2.19947 0.00053 0.00000 0.03155 0.03332 2.23280 A42 2.09767 0.00046 0.00000 0.00016 -0.00010 2.09757 A43 1.89850 0.00097 0.00000 0.02320 0.01994 1.91844 A44 2.35056 0.00001 0.00000 0.00225 0.00313 2.35369 A45 2.03395 -0.00098 0.00000 -0.02439 -0.02359 2.01035 A46 1.88646 -0.00088 0.00000 -0.00761 -0.01047 1.87600 A47 1.90208 0.00065 0.00000 -0.00709 -0.00885 1.89323 A48 2.35419 -0.00023 0.00000 -0.00379 -0.00291 2.35128 A49 2.02689 -0.00042 0.00000 0.01088 0.01176 2.03866 D1 -0.01552 0.00005 0.00000 0.04269 0.04255 0.02703 D2 2.95778 0.00008 0.00000 0.06166 0.06139 3.01918 D3 -2.98339 0.00008 0.00000 0.04753 0.04736 -2.93603 D4 -0.01008 0.00011 0.00000 0.06650 0.06621 0.05612 D5 0.59496 -0.00004 0.00000 -0.09826 -0.09900 0.49596 D6 -2.95298 0.00002 0.00000 -0.09201 -0.09276 -3.04574 D7 -1.15424 0.00022 0.00000 -0.03877 -0.03798 -1.19222 D8 -2.72128 -0.00006 0.00000 -0.10220 -0.10290 -2.82418 D9 0.01397 0.00000 0.00000 -0.09595 -0.09667 -0.08269 D10 1.81271 0.00020 0.00000 -0.04271 -0.04189 1.77082 D11 -0.58110 -0.00018 0.00000 -0.04059 -0.04012 -0.62121 D12 2.93685 0.00010 0.00000 -0.01543 -0.01590 2.92095 D13 1.14729 0.00027 0.00000 -0.04615 -0.04679 1.10050 D14 2.72944 -0.00020 0.00000 -0.05884 -0.05832 2.67112 D15 -0.03580 0.00008 0.00000 -0.03367 -0.03410 -0.06990 D16 -1.82536 0.00025 0.00000 -0.06440 -0.06499 -1.89034 D17 0.57548 -0.00002 0.00000 0.08801 0.08810 0.66357 D18 2.73631 0.00026 0.00000 0.09279 0.09209 2.82840 D19 -1.52984 0.00008 0.00000 0.08964 0.08936 -1.44048 D20 -2.92561 -0.00039 0.00000 0.05667 0.05707 -2.86854 D21 -0.76478 -0.00011 0.00000 0.06144 0.06106 -0.70372 D22 1.25225 -0.00029 0.00000 0.05830 0.05834 1.31059 D23 -1.16733 -0.00035 0.00000 0.07252 0.07405 -1.09329 D24 0.99350 -0.00007 0.00000 0.07730 0.07804 1.07154 D25 3.01053 -0.00025 0.00000 0.07415 0.07531 3.08585 D26 -1.00060 -0.00007 0.00000 0.10671 0.10918 -0.89142 D27 3.05353 -0.00013 0.00000 0.10127 0.10146 -3.12820 D28 0.93928 0.00030 0.00000 0.13336 0.13287 1.07216 D29 1.10642 0.00024 0.00000 0.09510 0.09681 1.20323 D30 -1.12264 0.00018 0.00000 0.08966 0.08908 -1.03356 D31 3.04630 0.00061 0.00000 0.12175 0.12050 -3.11639 D32 -3.13273 0.00035 0.00000 0.11543 0.11716 -3.01557 D33 0.92139 0.00029 0.00000 0.10999 0.10944 1.03083 D34 -1.19285 0.00072 0.00000 0.14208 0.14085 -1.05200 D35 -0.02103 0.00015 0.00000 -0.13140 -0.13161 -0.15264 D36 2.13790 0.00016 0.00000 -0.14881 -0.14950 1.98840 D37 -2.11589 0.00031 0.00000 -0.14593 -0.14629 -2.26218 D38 -2.18408 0.00003 0.00000 -0.13929 -0.13883 -2.32292 D39 -0.02515 0.00005 0.00000 -0.15670 -0.15673 -0.18188 D40 2.00425 0.00019 0.00000 -0.15382 -0.15352 1.85073 D41 2.06781 -0.00006 0.00000 -0.13604 -0.13603 1.93177 D42 -2.05644 -0.00004 0.00000 -0.15345 -0.15393 -2.21037 D43 -0.02704 0.00011 0.00000 -0.15057 -0.15072 -0.17776 D44 -0.55061 0.00029 0.00000 0.14831 0.14787 -0.40274 D45 2.97994 0.00034 0.00000 0.15601 0.15493 3.13487 D46 1.22151 -0.00030 0.00000 0.07837 0.07644 1.29795 D47 -2.70836 0.00019 0.00000 0.16711 0.16766 -2.54070 D48 0.82218 0.00024 0.00000 0.17481 0.17473 0.99691 D49 -0.93625 -0.00040 0.00000 0.09716 0.09624 -0.84001 D50 1.55786 0.00022 0.00000 0.16786 0.16807 1.72593 D51 -1.19478 0.00027 0.00000 0.17557 0.17514 -1.01964 D52 -2.95321 -0.00037 0.00000 0.09792 0.09665 -2.85656 D53 1.01069 -0.00078 0.00000 0.09093 0.08853 1.09922 D54 -0.94183 0.00031 0.00000 0.12239 0.12310 -0.81873 D55 -3.04412 -0.00022 0.00000 0.11710 0.11643 -2.92768 D56 -1.10546 -0.00033 0.00000 0.08856 0.08613 -1.01933 D57 -3.05798 0.00076 0.00000 0.12002 0.12070 -2.93728 D58 1.12292 0.00023 0.00000 0.11473 0.11403 1.23695 D59 3.13850 -0.00088 0.00000 0.05824 0.05585 -3.08883 D60 1.18598 0.00021 0.00000 0.08970 0.09042 1.27640 D61 -0.91631 -0.00032 0.00000 0.08441 0.08375 -0.83256 D62 -0.00475 0.00006 0.00000 -0.11341 -0.11439 -0.11914 D63 1.85832 0.00004 0.00000 -0.09098 -0.08998 1.76834 D64 -1.78399 -0.00014 0.00000 -0.09984 -0.09945 -1.88344 D65 1.74659 0.00020 0.00000 -0.05310 -0.05471 1.69188 D66 -2.67352 0.00018 0.00000 -0.03067 -0.03031 -2.70383 D67 -0.03265 0.00001 0.00000 -0.03953 -0.03978 -0.07243 D68 -1.85628 0.00005 0.00000 -0.08545 -0.08697 -1.94326 D69 0.00679 0.00003 0.00000 -0.06302 -0.06257 -0.05578 D70 2.64767 -0.00014 0.00000 -0.07188 -0.07204 2.57563 D71 -1.93877 -0.00036 0.00000 -0.06645 -0.06298 -2.00175 D72 1.20964 -0.00014 0.00000 -0.06530 -0.06275 1.14690 D73 0.00649 -0.00009 0.00000 -0.01638 -0.01658 -0.01009 D74 -3.12828 0.00013 0.00000 -0.01522 -0.01635 3.13856 D75 2.71740 -0.00011 0.00000 -0.04115 -0.04115 2.67625 D76 -0.41737 0.00012 0.00000 -0.03999 -0.04091 -0.45828 D77 1.94232 -0.00044 0.00000 0.08172 0.07884 2.02116 D78 -1.22103 -0.00014 0.00000 0.14641 0.14405 -1.07698 D79 -0.01797 0.00003 0.00000 0.12271 0.12297 0.10500 D80 3.10187 0.00034 0.00000 0.18740 0.18818 -2.99313 D81 -2.69370 0.00013 0.00000 0.11936 0.11895 -2.57475 D82 0.42613 0.00044 0.00000 0.18406 0.18416 0.61030 D83 0.02198 -0.00010 0.00000 -0.13228 -0.13454 -0.11255 D84 -3.10232 -0.00035 0.00000 -0.18395 -0.18586 2.99500 D85 -0.01780 0.00012 0.00000 0.09378 0.09367 0.07587 D86 3.11840 -0.00005 0.00000 0.09281 0.09344 -3.07134 Item Value Threshold Converged? Maximum Force 0.002632 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.418458 0.001800 NO RMS Displacement 0.096330 0.001200 NO Predicted change in Energy=-8.049736D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.583316 0.782765 -1.046130 2 6 0 1.646754 -0.613299 -1.087191 3 6 0 1.534958 -1.309204 0.107761 4 6 0 2.128030 -0.726500 1.343267 5 6 0 1.972124 0.793668 1.435188 6 6 0 1.444762 1.419037 0.181840 7 1 0 1.371604 -2.397774 0.092796 8 1 0 1.640189 -1.139808 -2.053413 9 1 0 1.473207 1.356663 -1.979236 10 1 0 1.692229 -1.211899 2.255583 11 1 0 3.224502 -0.986220 1.340508 12 1 0 1.294748 1.045037 2.294771 13 1 0 2.966604 1.265610 1.663746 14 1 0 1.303898 2.512831 0.187694 15 6 0 -0.454173 -0.695012 0.597784 16 6 0 -0.569339 0.706048 0.521983 17 6 0 -1.240271 0.974025 -0.783866 18 8 0 -1.630394 -0.243837 -1.383232 19 1 0 -0.380841 -1.284676 1.515609 20 1 0 -0.666182 1.417237 1.345222 21 6 0 -1.110075 -1.287440 -0.597136 22 8 0 -1.283757 -2.423087 -1.005986 23 8 0 -1.480628 1.974309 -1.437672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398108 0.000000 3 C 2.389589 1.387333 0.000000 4 C 2.878161 2.480235 1.489213 0.000000 5 C 2.511618 2.906513 2.524925 1.530904 0.000000 6 C 1.389945 2.404502 2.730737 2.533593 1.496689 7 H 3.384937 2.156948 1.100860 2.220139 3.513964 8 H 2.171207 1.100382 2.170355 3.456334 4.002355 9 H 1.100986 2.169474 3.386181 3.975850 3.496308 10 H 3.858996 3.396251 2.155769 1.121542 2.184877 11 H 3.393941 2.919260 2.116257 1.126815 2.178398 12 H 3.363580 3.783074 3.222291 2.176709 1.122901 13 H 3.080593 3.583289 3.331722 2.185043 1.124259 14 H 2.143251 3.393460 3.829847 3.536637 2.226721 15 C 3.006267 2.694385 2.138691 2.687845 2.967209 16 C 2.664356 3.039932 2.942938 3.162673 2.701972 17 C 2.842184 3.308552 3.702706 4.331505 3.908479 18 O 3.390499 3.311169 3.657529 4.668245 4.690207 19 H 3.833371 3.366965 2.377588 2.575985 3.140450 20 H 3.343853 3.922930 3.716154 3.521822 2.712487 21 C 3.426616 2.880056 2.737435 3.816430 4.238077 22 O 4.301070 3.445261 3.228981 4.476348 5.187254 23 O 3.310715 4.074195 4.718429 5.296263 4.644214 6 7 8 9 10 6 C 0.000000 7 H 3.818550 0.000000 8 H 3.403268 2.502164 0.000000 9 H 2.162163 4.289456 2.503149 0.000000 10 H 3.359088 2.487317 4.309913 4.957739 0.000000 11 H 3.208620 2.642442 3.748645 4.424572 1.798931 12 H 2.151013 4.087486 4.878481 4.289066 2.292005 13 H 2.129692 4.293285 4.621979 3.938254 2.848219 14 H 1.102843 4.911988 4.298537 2.461905 4.277917 15 C 2.871962 2.547131 3.407791 3.816438 2.760890 16 C 2.163482 3.685807 3.862883 3.294146 3.434906 17 C 2.887910 4.354246 3.791713 2.989697 4.755636 18 O 3.830298 3.978705 3.456678 3.542480 5.021747 19 H 3.524462 2.516833 4.104079 4.756902 2.202380 20 H 2.410300 4.502826 4.838237 3.953817 3.647357 21 C 3.802501 2.804920 3.115524 3.946496 3.999577 22 O 4.859800 2.873831 3.360560 4.778554 4.578351 23 O 3.389550 5.439914 4.451557 3.065929 5.818855 11 12 13 14 15 11 H 0.000000 12 H 2.959826 0.000000 13 H 2.289483 1.800541 0.000000 14 H 4.154642 2.567932 2.549290 0.000000 15 C 3.764185 2.994371 4.084364 3.680930 0.000000 16 C 4.234027 2.594708 3.757609 2.623973 1.407827 17 C 5.318808 3.988655 4.875820 3.128043 2.304906 18 O 5.616040 4.872920 5.717945 4.321701 2.347654 19 H 3.621910 2.973592 4.210854 4.361509 1.093382 20 H 4.573187 2.210299 3.649874 2.534050 2.250601 21 C 4.757494 4.425691 5.314975 4.570042 1.486274 22 O 5.281573 5.437974 6.228926 5.699484 2.499306 23 O 6.214600 4.743140 5.467990 3.268854 3.510265 16 17 18 19 20 16 C 0.000000 17 C 1.492382 0.000000 18 O 2.378647 1.412312 0.000000 19 H 2.232892 3.335856 3.323855 0.000000 20 H 1.092195 2.249229 3.336665 2.722275 0.000000 21 C 2.349216 2.272894 1.406338 2.235057 3.359326 22 O 3.554795 3.404644 2.238661 2.910271 4.545070 23 O 2.505829 1.218934 2.223862 4.533473 2.952651 21 22 23 21 C 0.000000 22 O 1.219433 0.000000 23 O 3.388630 4.422917 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841328 -0.841349 -1.356929 2 6 0 -0.781980 0.549304 -1.488342 3 6 0 -1.218405 1.326613 -0.425320 4 6 0 -2.375322 0.858360 0.387107 5 6 0 -2.387254 -0.655616 0.613817 6 6 0 -1.360816 -1.390272 -0.190412 7 1 0 -0.995010 2.404440 -0.408754 8 1 0 -0.270771 1.002772 -2.350822 9 1 0 -0.330620 -1.485923 -2.088962 10 1 0 -2.406323 1.393261 1.372386 11 1 0 -3.311623 1.157062 -0.164101 12 1 0 -2.232107 -0.867700 1.705539 13 1 0 -3.396776 -1.072831 0.347816 14 1 0 -1.315100 -2.485091 -0.065737 15 6 0 0.234637 0.677838 1.003581 16 6 0 0.276835 -0.728272 1.058793 17 6 0 1.478110 -1.115847 0.262597 18 8 0 2.191978 0.039594 -0.124665 19 1 0 -0.235533 1.335658 1.739583 20 1 0 -0.087285 -1.380086 1.855941 21 6 0 1.427216 1.156469 0.256802 22 8 0 1.854314 2.251885 -0.066725 23 8 0 1.937582 -2.169595 -0.142742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2607515 0.8736260 0.6601680 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8803840118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 0.023062 0.003238 0.005412 Ang= 2.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.486675063075E-01 A.U. after 16 cycles NFock= 15 Conv=0.23D-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 0.002702889 -0.001858454 -0.003017568 2 6 0.000348587 0.005485786 -0.006978810 3 6 0.000985219 -0.000300674 0.005478182 4 6 0.002864738 0.005471955 0.001764374 5 6 -0.001059710 -0.002165790 -0.003749743 6 6 0.000995153 -0.003016992 0.003027475 7 1 0.000665705 -0.001536997 0.000989438 8 1 -0.001538221 -0.000193571 -0.000250164 9 1 0.001794321 0.000149349 -0.000716861 10 1 -0.000374503 0.000501151 0.000123812 11 1 -0.000139617 0.000621280 0.000158202 12 1 0.000633041 0.000648258 0.000285224 13 1 0.000576480 -0.001351408 -0.000334347 14 1 -0.002715571 -0.000777212 0.003539766 15 6 -0.001054448 -0.007460597 0.008981610 16 6 -0.001302160 -0.003758391 -0.008775885 17 6 -0.000984633 0.002077368 -0.002626830 18 8 0.003954288 0.001064326 -0.000060284 19 1 -0.001019187 0.000633777 0.001632124 20 1 0.001231169 -0.000906052 0.000227138 21 6 -0.002558509 0.004405885 0.001496347 22 8 -0.001078272 -0.002605583 -0.001071736 23 8 -0.002926758 0.004872588 -0.000121465 ------------------------------------------------------------------- Cartesian Forces: Max 0.008981610 RMS 0.002899587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007674288 RMS 0.001604383 Search for a saddle point. Step number 108 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 107 108 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03185 0.00095 0.00604 0.00716 0.01038 Eigenvalues --- 0.01421 0.01523 0.01698 0.02084 0.02223 Eigenvalues --- 0.02955 0.03053 0.03113 0.03617 0.03681 Eigenvalues --- 0.03837 0.03922 0.04054 0.04346 0.04540 Eigenvalues --- 0.04814 0.04989 0.05247 0.05666 0.06207 Eigenvalues --- 0.06465 0.06784 0.06922 0.07630 0.08698 Eigenvalues --- 0.09623 0.09724 0.10128 0.11055 0.12299 Eigenvalues --- 0.13618 0.14758 0.16107 0.20909 0.22772 Eigenvalues --- 0.25843 0.28359 0.29847 0.31306 0.34571 Eigenvalues --- 0.36100 0.37840 0.38468 0.39600 0.39621 Eigenvalues --- 0.39676 0.40242 0.40285 0.40722 0.41822 Eigenvalues --- 0.43376 0.44378 0.46267 0.52921 0.58376 Eigenvalues --- 0.63823 0.93241 0.94657 Eigenvectors required to have negative eigenvalues: R8 R16 D70 D11 D81 1 -0.51875 -0.35451 -0.21072 -0.17622 0.16174 D44 D50 D14 D17 D5 1 -0.15928 -0.15806 -0.15316 0.15233 0.15035 RFO step: Lambda0=1.521266243D-06 Lambda=-4.29412275D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03342232 RMS(Int)= 0.00072658 Iteration 2 RMS(Cart)= 0.00092138 RMS(Int)= 0.00024949 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00024949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64204 -0.00278 0.00000 -0.00119 -0.00128 2.64076 R2 2.62662 0.00301 0.00000 0.00841 0.00837 2.63499 R3 2.08056 0.00051 0.00000 -0.00027 -0.00027 2.08029 R4 2.62168 0.00767 0.00000 0.01435 0.01431 2.63599 R5 2.07942 0.00032 0.00000 0.00008 0.00008 2.07950 R6 2.81420 0.00152 0.00000 0.00478 0.00473 2.81893 R7 2.08032 0.00141 0.00000 0.00270 0.00270 2.08303 R8 4.04154 0.00394 0.00000 0.06025 0.06024 4.10178 R9 2.89299 -0.00567 0.00000 -0.02276 -0.02283 2.87016 R10 2.11941 0.00003 0.00000 0.00107 0.00107 2.12047 R11 2.12937 -0.00028 0.00000 -0.00084 -0.00084 2.12853 R12 2.82833 -0.00273 0.00000 -0.01761 -0.01763 2.81071 R13 2.12198 -0.00002 0.00000 0.00146 0.00146 2.12344 R14 2.12454 -0.00013 0.00000 0.00223 0.00223 2.12677 R15 2.08407 -0.00041 0.00000 -0.00074 -0.00074 2.08334 R16 4.08839 0.00087 0.00000 -0.00386 -0.00375 4.08464 R17 2.66041 0.00130 0.00000 0.00343 0.00361 2.66402 R18 2.06619 0.00096 0.00000 -0.00116 -0.00116 2.06503 R19 2.80865 0.00094 0.00000 0.00679 0.00678 2.81543 R20 2.82019 0.00192 0.00000 -0.00494 -0.00491 2.81528 R21 2.06395 -0.00053 0.00000 0.00278 0.00278 2.06672 R22 2.66888 -0.00055 0.00000 -0.00594 -0.00594 2.66294 R23 2.30345 0.00464 0.00000 0.00359 0.00359 2.30704 R24 2.65759 0.00263 0.00000 0.00969 0.00967 2.66727 R25 2.30439 0.00294 0.00000 0.00239 0.00239 2.30679 A1 2.08010 -0.00158 0.00000 -0.01628 -0.01642 2.06368 A2 2.09456 0.00038 0.00000 0.00541 0.00545 2.10001 A3 2.09459 0.00120 0.00000 0.00991 0.01001 2.10460 A4 2.06227 -0.00067 0.00000 -0.00299 -0.00314 2.05914 A5 2.09821 0.00043 0.00000 0.00538 0.00547 2.10367 A6 2.11277 0.00025 0.00000 -0.00287 -0.00282 2.10994 A7 2.07856 -0.00063 0.00000 0.00269 0.00278 2.08134 A8 2.09008 0.00013 0.00000 -0.00372 -0.00380 2.08628 A9 1.69940 0.00017 0.00000 -0.00306 -0.00329 1.69610 A10 2.04574 0.00025 0.00000 -0.00267 -0.00268 2.04306 A11 1.63879 0.00103 0.00000 0.02107 0.02099 1.65978 A12 1.72043 -0.00057 0.00000 -0.00803 -0.00790 1.71254 A13 1.97991 -0.00104 0.00000 -0.00307 -0.00325 1.97666 A14 1.92919 0.00026 0.00000 -0.00305 -0.00301 1.92618 A15 1.87057 0.00091 0.00000 0.00319 0.00325 1.87382 A16 1.91915 -0.00003 0.00000 -0.00173 -0.00175 1.91739 A17 1.90511 -0.00004 0.00000 0.00164 0.00175 1.90686 A18 1.85495 0.00002 0.00000 0.00368 0.00366 1.85861 A19 1.98287 0.00227 0.00000 0.00120 0.00109 1.98396 A20 1.90676 -0.00086 0.00000 0.00341 0.00340 1.91016 A21 1.91661 -0.00105 0.00000 -0.00679 -0.00674 1.90987 A22 1.91235 -0.00039 0.00000 0.00466 0.00469 1.91704 A23 1.88233 -0.00044 0.00000 0.00045 0.00047 1.88280 A24 1.85877 0.00037 0.00000 -0.00331 -0.00332 1.85545 A25 2.10998 0.00079 0.00000 0.00585 0.00558 2.11556 A26 2.06171 0.00086 0.00000 0.02555 0.02558 2.08730 A27 1.65172 0.00089 0.00000 0.00708 0.00708 1.65880 A28 2.04313 -0.00178 0.00000 -0.02550 -0.02541 2.01772 A29 1.62949 0.00107 0.00000 0.02325 0.02307 1.65256 A30 1.77942 -0.00161 0.00000 -0.04625 -0.04611 1.73330 A31 1.92789 -0.00202 0.00000 -0.04155 -0.04128 1.88661 A32 1.54587 0.00107 0.00000 0.01718 0.01665 1.56252 A33 1.68280 0.00257 0.00000 0.03372 0.03277 1.71556 A34 2.19863 0.00017 0.00000 0.00293 0.00327 2.20190 A35 1.89367 -0.00300 0.00000 -0.03321 -0.03312 1.86055 A36 2.08233 0.00233 0.00000 0.02939 0.02897 2.11130 A37 1.83411 0.00045 0.00000 0.02638 0.02637 1.86048 A38 1.79444 -0.00023 0.00000 -0.00493 -0.00565 1.78879 A39 1.55725 -0.00032 0.00000 -0.01894 -0.01892 1.53834 A40 1.83650 0.00422 0.00000 0.03926 0.03879 1.87529 A41 2.23280 -0.00292 0.00000 -0.02773 -0.02735 2.20544 A42 2.09757 -0.00142 0.00000 -0.01372 -0.01367 2.08390 A43 1.91844 -0.00376 0.00000 -0.02090 -0.02165 1.89680 A44 2.35369 0.00025 0.00000 -0.00104 -0.00093 2.35277 A45 2.01035 0.00353 0.00000 0.02315 0.02326 2.03361 A46 1.87600 0.00244 0.00000 0.01073 0.00984 1.88584 A47 1.89323 0.00025 0.00000 0.01244 0.01181 1.90505 A48 2.35128 0.00038 0.00000 0.00255 0.00282 2.35410 A49 2.03866 -0.00062 0.00000 -0.01491 -0.01463 2.02402 D1 0.02703 -0.00081 0.00000 -0.02954 -0.02928 -0.00225 D2 3.01918 -0.00062 0.00000 -0.03334 -0.03320 2.98598 D3 -2.93603 -0.00093 0.00000 -0.02451 -0.02429 -2.96031 D4 0.05612 -0.00074 0.00000 -0.02831 -0.02821 0.02791 D5 0.49596 0.00138 0.00000 0.04491 0.04490 0.54086 D6 -3.04574 0.00060 0.00000 0.05573 0.05595 -2.98979 D7 -1.19222 -0.00055 0.00000 0.01236 0.01240 -1.17983 D8 -2.82418 0.00141 0.00000 0.03940 0.03942 -2.78476 D9 -0.08269 0.00063 0.00000 0.05023 0.05046 -0.03223 D10 1.77082 -0.00052 0.00000 0.00685 0.00691 1.77773 D11 -0.62121 0.00008 0.00000 0.01186 0.01195 -0.60926 D12 2.92095 0.00071 0.00000 0.02274 0.02271 2.94365 D13 1.10050 0.00125 0.00000 0.03520 0.03512 1.13562 D14 2.67112 -0.00012 0.00000 0.01496 0.01515 2.68627 D15 -0.06990 0.00051 0.00000 0.02584 0.02590 -0.04400 D16 -1.89034 0.00105 0.00000 0.03830 0.03831 -1.85203 D17 0.66357 0.00064 0.00000 -0.00241 -0.00240 0.66117 D18 2.82840 0.00003 0.00000 -0.00934 -0.00942 2.81897 D19 -1.44048 0.00070 0.00000 -0.00476 -0.00482 -1.44530 D20 -2.86854 0.00000 0.00000 -0.01329 -0.01319 -2.88173 D21 -0.70372 -0.00060 0.00000 -0.02023 -0.02021 -0.72393 D22 1.31059 0.00007 0.00000 -0.01565 -0.01561 1.29498 D23 -1.09329 -0.00005 0.00000 -0.01154 -0.01136 -1.10464 D24 1.07154 -0.00066 0.00000 -0.01847 -0.01838 1.05316 D25 3.08585 0.00002 0.00000 -0.01390 -0.01378 3.07207 D26 -0.89142 0.00022 0.00000 -0.01733 -0.01708 -0.90850 D27 -3.12820 0.00007 0.00000 -0.01750 -0.01735 3.13763 D28 1.07216 -0.00249 0.00000 -0.05024 -0.05079 1.02136 D29 1.20323 -0.00020 0.00000 -0.01108 -0.01072 1.19250 D30 -1.03356 -0.00035 0.00000 -0.01125 -0.01100 -1.04456 D31 -3.11639 -0.00290 0.00000 -0.04399 -0.04444 3.12236 D32 -3.01557 0.00018 0.00000 -0.01070 -0.01041 -3.02598 D33 1.03083 0.00003 0.00000 -0.01087 -0.01069 1.02015 D34 -1.05200 -0.00253 0.00000 -0.04361 -0.04412 -1.09612 D35 -0.15264 -0.00054 0.00000 0.01356 0.01352 -0.13912 D36 1.98840 -0.00011 0.00000 0.02297 0.02292 2.01132 D37 -2.26218 -0.00075 0.00000 0.01708 0.01705 -2.24513 D38 -2.32292 -0.00009 0.00000 0.02116 0.02119 -2.30173 D39 -0.18188 0.00034 0.00000 0.03057 0.03059 -0.15129 D40 1.85073 -0.00031 0.00000 0.02468 0.02471 1.87544 D41 1.93177 -0.00008 0.00000 0.01676 0.01676 1.94854 D42 -2.21037 0.00035 0.00000 0.02617 0.02616 -2.18421 D43 -0.17776 -0.00030 0.00000 0.02029 0.02028 -0.15748 D44 -0.40274 -0.00132 0.00000 -0.03806 -0.03824 -0.44098 D45 3.13487 -0.00112 0.00000 -0.05992 -0.05981 3.07506 D46 1.29795 0.00049 0.00000 -0.01474 -0.01477 1.28318 D47 -2.54070 -0.00150 0.00000 -0.04680 -0.04696 -2.58766 D48 0.99691 -0.00130 0.00000 -0.06866 -0.06853 0.92839 D49 -0.84001 0.00031 0.00000 -0.02348 -0.02348 -0.86350 D50 1.72593 -0.00149 0.00000 -0.04559 -0.04576 1.68018 D51 -1.01964 -0.00129 0.00000 -0.06744 -0.06732 -1.08696 D52 -2.85656 0.00032 0.00000 -0.02227 -0.02228 -2.87884 D53 1.09922 0.00285 0.00000 0.01281 0.01271 1.11193 D54 -0.81873 -0.00182 0.00000 -0.03712 -0.03692 -0.85565 D55 -2.92768 -0.00024 0.00000 -0.01749 -0.01758 -2.94526 D56 -1.01933 0.00181 0.00000 0.00302 0.00281 -1.01652 D57 -2.93728 -0.00286 0.00000 -0.04691 -0.04682 -2.98410 D58 1.23695 -0.00128 0.00000 -0.02728 -0.02748 1.20947 D59 -3.08883 0.00366 0.00000 0.03157 0.03154 -3.05730 D60 1.27640 -0.00101 0.00000 -0.01836 -0.01809 1.25831 D61 -0.83256 0.00057 0.00000 0.00127 0.00125 -0.83130 D62 -0.11914 -0.00064 0.00000 0.00489 0.00482 -0.11432 D63 1.76834 0.00085 0.00000 0.02399 0.02468 1.79302 D64 -1.88344 0.00065 0.00000 0.01974 0.01999 -1.86346 D65 1.69188 -0.00078 0.00000 -0.00499 -0.00537 1.68651 D66 -2.70383 0.00071 0.00000 0.01410 0.01449 -2.68934 D67 -0.07243 0.00051 0.00000 0.00986 0.00979 -0.06263 D68 -1.94326 -0.00130 0.00000 -0.00002 -0.00052 -1.94378 D69 -0.05578 0.00019 0.00000 0.01908 0.01934 -0.03644 D70 2.57563 -0.00002 0.00000 0.01483 0.01464 2.59027 D71 -2.00175 0.00251 0.00000 0.06273 0.06322 -1.93853 D72 1.14690 0.00181 0.00000 0.04857 0.04881 1.19571 D73 -0.01009 0.00057 0.00000 0.02246 0.02243 0.01234 D74 3.13856 -0.00014 0.00000 0.00830 0.00803 -3.13660 D75 2.67625 -0.00049 0.00000 0.01995 0.01979 2.69604 D76 -0.45828 -0.00119 0.00000 0.00579 0.00539 -0.45290 D77 2.02116 0.00082 0.00000 -0.01552 -0.01540 2.00576 D78 -1.07698 -0.00009 0.00000 -0.05353 -0.05356 -1.13054 D79 0.10500 -0.00102 0.00000 -0.05579 -0.05583 0.04917 D80 -2.99313 -0.00193 0.00000 -0.09380 -0.09399 -3.08712 D81 -2.57475 -0.00012 0.00000 -0.04523 -0.04512 -2.61987 D82 0.61030 -0.00103 0.00000 -0.08324 -0.08327 0.52702 D83 -0.11255 0.00150 0.00000 0.07224 0.07146 -0.04110 D84 2.99500 0.00217 0.00000 0.10160 0.10129 3.09629 D85 0.07587 -0.00104 0.00000 -0.05672 -0.05735 0.01852 D86 -3.07134 -0.00047 0.00000 -0.04539 -0.04594 -3.11728 Item Value Threshold Converged? Maximum Force 0.007674 0.000450 NO RMS Force 0.001604 0.000300 NO Maximum Displacement 0.144174 0.001800 NO RMS Displacement 0.033247 0.001200 NO Predicted change in Energy=-2.428027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599170 0.771293 -1.055428 2 6 0 1.659356 -0.624564 -1.083184 3 6 0 1.557587 -1.308214 0.128436 4 6 0 2.150927 -0.705817 1.357368 5 6 0 1.985875 0.802470 1.425600 6 6 0 1.438415 1.400337 0.178568 7 1 0 1.412881 -2.400960 0.125285 8 1 0 1.638400 -1.166083 -2.040915 9 1 0 1.503636 1.342182 -1.991812 10 1 0 1.712085 -1.179204 2.275216 11 1 0 3.248262 -0.959901 1.360105 12 1 0 1.327413 1.067685 2.296654 13 1 0 2.984909 1.279599 1.627820 14 1 0 1.244015 2.484884 0.215576 15 6 0 -0.481781 -0.730197 0.595594 16 6 0 -0.571393 0.673565 0.501898 17 6 0 -1.241276 0.993131 -0.789839 18 8 0 -1.602172 -0.213620 -1.421709 19 1 0 -0.425777 -1.312535 1.518571 20 1 0 -0.652656 1.375288 1.336811 21 6 0 -1.145016 -1.281126 -0.619433 22 8 0 -1.360051 -2.403141 -1.049487 23 8 0 -1.521544 2.023402 -1.381807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397430 0.000000 3 C 2.393243 1.394904 0.000000 4 C 2.882338 2.490891 1.491714 0.000000 5 C 2.511178 2.904658 2.514171 1.518824 0.000000 6 C 1.394376 2.396050 2.711635 2.516570 1.487362 7 H 3.389982 2.162575 1.102290 2.221767 3.504441 8 H 2.173971 1.100423 2.175503 3.467399 4.001583 9 H 1.100844 2.172083 3.394549 3.978730 3.493215 10 H 3.861396 3.404299 2.156195 1.122106 2.173440 11 H 3.398725 2.933723 2.120545 1.126370 2.168839 12 H 3.376115 3.794364 3.224756 2.169272 1.123675 13 H 3.062428 3.568259 3.313938 2.170380 1.125440 14 H 2.162864 3.395284 3.807035 3.508098 2.201143 15 C 3.051344 2.722852 2.170567 2.740811 3.021143 16 C 2.673230 3.028839 2.932487 3.169471 2.722033 17 C 2.861448 3.334165 3.738055 4.359354 3.919060 18 O 3.369393 3.304700 3.685806 4.695879 4.691875 19 H 3.881781 3.404440 2.422030 2.652074 3.209043 20 H 3.340410 3.898870 3.680561 3.491633 2.701453 21 C 3.454427 2.917300 2.804300 3.886124 4.280888 22 O 4.339822 3.504467 3.331512 4.582665 5.253305 23 O 3.378335 4.149581 4.781375 5.332800 4.655555 6 7 8 9 10 6 C 0.000000 7 H 3.801756 0.000000 8 H 3.398913 2.503638 0.000000 9 H 2.172139 4.301331 2.512363 0.000000 10 H 3.335395 2.490866 4.316780 4.960682 0.000000 11 H 3.200359 2.640086 3.768435 4.424777 1.801489 12 H 2.146921 4.093122 4.888859 4.300854 2.279680 13 H 2.122864 4.274974 4.610213 3.911499 2.843399 14 H 1.102453 4.889595 4.310087 2.499147 4.229272 15 C 2.898317 2.569511 3.411209 3.864105 2.799247 16 C 2.161498 3.678571 3.838410 3.312308 3.433901 17 C 2.878259 4.404755 3.810503 3.016806 4.778697 18 O 3.796171 4.033385 3.433935 3.520168 5.058054 19 H 3.553941 2.550800 4.117307 4.805513 2.271727 20 H 2.390551 4.471498 4.807966 3.966160 3.605278 21 C 3.808039 2.889891 3.127499 3.972471 4.068464 22 O 4.879137 3.011519 3.391747 4.807923 4.689316 23 O 3.403577 5.518800 4.537893 3.160360 5.838395 11 12 13 14 15 11 H 0.000000 12 H 2.945826 0.000000 13 H 2.270768 1.799873 0.000000 14 H 4.146504 2.519186 2.545163 0.000000 15 C 3.814506 3.065806 4.137960 3.668724 0.000000 16 C 4.241992 2.642337 3.779189 2.580420 1.409736 17 C 5.347200 4.016238 4.877272 3.068038 2.337974 18 O 5.641111 4.904125 5.707070 4.250107 2.364665 19 H 3.694323 3.056883 4.285310 4.348149 1.092767 20 H 4.546516 2.221844 3.650441 2.466927 2.238676 21 C 4.829352 4.487023 5.353852 4.537349 1.489863 22 O 5.396815 5.519579 6.293586 5.681050 2.505272 23 O 6.258532 4.749845 5.469846 3.226905 3.545917 16 17 18 19 20 16 C 0.000000 17 C 1.489782 0.000000 18 O 2.355816 1.409168 0.000000 19 H 2.235939 3.363019 3.352129 0.000000 20 H 1.093663 2.239455 3.321994 2.703499 0.000000 21 C 2.325347 2.282663 1.411456 2.255959 3.335543 22 O 3.534812 3.408253 2.234094 2.942313 4.524528 23 O 2.504634 1.220833 2.238830 4.554270 2.926756 21 22 23 21 C 0.000000 22 O 1.220698 0.000000 23 O 3.412168 4.441936 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860558 -0.816948 -1.375301 2 6 0 -0.810114 0.575433 -1.482726 3 6 0 -1.261344 1.332028 -0.401194 4 6 0 -2.410898 0.833368 0.408172 5 6 0 -2.396446 -0.672428 0.606157 6 6 0 -1.355349 -1.370109 -0.194844 7 1 0 -1.063198 2.416071 -0.376050 8 1 0 -0.295343 1.052447 -2.330310 9 1 0 -0.362363 -1.450619 -2.125047 10 1 0 -2.439491 1.348583 1.404595 11 1 0 -3.354732 1.128036 -0.131327 12 1 0 -2.258021 -0.905004 1.696750 13 1 0 -3.397513 -1.097645 0.316898 14 1 0 -1.272984 -2.456485 -0.026300 15 6 0 0.258302 0.709553 1.018158 16 6 0 0.291608 -0.699700 1.034040 17 6 0 1.479102 -1.127356 0.242574 18 8 0 2.176552 0.021441 -0.181201 19 1 0 -0.198154 1.352289 1.774914 20 1 0 -0.084930 -1.348275 1.830074 21 6 0 1.458920 1.155173 0.256822 22 8 0 1.926189 2.238045 -0.058065 23 8 0 1.943183 -2.203671 -0.098905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586271 0.8584184 0.6509782 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6258248680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001857 -0.002458 0.001528 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.507665784109E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163148 0.000126110 0.002251212 2 6 0.000250634 -0.000489799 0.001685750 3 6 0.000986701 0.000756299 -0.001631273 4 6 -0.000857780 -0.003049457 -0.000822937 5 6 0.000672986 0.000971519 0.001880494 6 6 -0.001269127 0.001258202 -0.004385218 7 1 0.000121312 0.000169649 0.001111405 8 1 -0.000942781 0.000105491 0.000126694 9 1 0.001134650 0.000169443 0.000128871 10 1 -0.000224886 -0.000286503 -0.000165967 11 1 -0.000077659 -0.000208583 -0.000086548 12 1 0.000239629 0.000840816 0.000057430 13 1 0.000457600 -0.000276493 -0.000217373 14 1 -0.001167786 0.000171024 -0.000176653 15 6 -0.002760323 0.002048875 -0.003266321 16 6 0.000836075 0.000945147 0.003117240 17 6 0.000181054 -0.002454198 -0.000280444 18 8 0.001371022 0.000160631 0.000131469 19 1 0.000272643 0.000079871 -0.000579655 20 1 0.000982421 -0.000446048 0.000492097 21 6 0.000929544 0.000565072 -0.000820863 22 8 -0.000478794 0.000209494 0.000696922 23 8 -0.000820282 -0.001366562 0.000753668 ------------------------------------------------------------------- Cartesian Forces: Max 0.004385218 RMS 0.001240621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002357313 RMS 0.000605571 Search for a saddle point. Step number 109 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 108 109 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03184 -0.00499 0.00585 0.00722 0.01019 Eigenvalues --- 0.01419 0.01437 0.01712 0.02077 0.02247 Eigenvalues --- 0.02977 0.03048 0.03126 0.03635 0.03681 Eigenvalues --- 0.03848 0.03924 0.04071 0.04342 0.04577 Eigenvalues --- 0.04792 0.05009 0.05283 0.05625 0.06325 Eigenvalues --- 0.06589 0.06791 0.07101 0.07617 0.08764 Eigenvalues --- 0.09619 0.09721 0.10141 0.11074 0.12634 Eigenvalues --- 0.13759 0.14761 0.16157 0.20973 0.22820 Eigenvalues --- 0.25867 0.28597 0.29865 0.31300 0.34590 Eigenvalues --- 0.36024 0.37829 0.38484 0.39604 0.39628 Eigenvalues --- 0.39676 0.40245 0.40265 0.40723 0.41803 Eigenvalues --- 0.43394 0.44380 0.46277 0.53056 0.58467 Eigenvalues --- 0.63854 0.93241 0.94703 Eigenvectors required to have negative eigenvalues: R8 R16 D70 D11 D81 1 0.51854 0.35524 0.20909 0.17472 -0.16231 D44 D50 D14 D17 D5 1 0.15933 0.15832 0.15287 -0.15232 -0.15033 RFO step: Lambda0=3.826795570D-07 Lambda=-6.19118398D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06586630 RMS(Int)= 0.00233665 Iteration 2 RMS(Cart)= 0.00289885 RMS(Int)= 0.00063986 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00063985 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64076 0.00039 0.00000 0.00249 0.00320 2.64396 R2 2.63499 -0.00188 0.00000 -0.01684 -0.01683 2.61816 R3 2.08029 -0.00012 0.00000 -0.00016 -0.00016 2.08014 R4 2.63599 -0.00165 0.00000 -0.01076 -0.01010 2.62589 R5 2.07950 -0.00014 0.00000 0.00052 0.00052 2.08001 R6 2.81893 -0.00150 0.00000 -0.00860 -0.00852 2.81041 R7 2.08303 -0.00019 0.00000 -0.00135 -0.00135 2.08167 R8 4.10178 -0.00016 0.00000 0.01043 0.01042 4.11220 R9 2.87016 0.00236 0.00000 0.02920 0.02876 2.89892 R10 2.12047 0.00007 0.00000 -0.00067 -0.00067 2.11980 R11 2.12853 -0.00003 0.00000 -0.00034 -0.00034 2.12819 R12 2.81071 0.00198 0.00000 0.03189 0.03145 2.84215 R13 2.12344 0.00010 0.00000 -0.00340 -0.00340 2.12004 R14 2.12677 0.00025 0.00000 0.00023 0.00023 2.12701 R15 2.08334 0.00037 0.00000 -0.00051 -0.00051 2.08283 R16 4.08464 -0.00011 0.00000 -0.00031 -0.00047 4.08417 R17 2.66402 -0.00139 0.00000 -0.00988 -0.01040 2.65362 R18 2.06503 -0.00052 0.00000 -0.00178 -0.00178 2.06325 R19 2.81543 -0.00083 0.00000 -0.00552 -0.00533 2.81010 R20 2.81528 -0.00023 0.00000 0.00084 0.00050 2.81578 R21 2.06672 0.00002 0.00000 -0.00148 -0.00148 2.06525 R22 2.66294 -0.00131 0.00000 0.00045 0.00049 2.66343 R23 2.30704 -0.00133 0.00000 -0.00332 -0.00332 2.30372 R24 2.66727 -0.00191 0.00000 -0.02050 -0.02012 2.64714 R25 2.30679 -0.00035 0.00000 -0.00064 -0.00064 2.30615 A1 2.06368 0.00049 0.00000 0.01121 0.00998 2.07365 A2 2.10001 -0.00018 0.00000 -0.00700 -0.00662 2.09338 A3 2.10460 -0.00033 0.00000 0.00023 0.00066 2.10526 A4 2.05914 0.00048 0.00000 0.00971 0.00914 2.06827 A5 2.10367 -0.00030 0.00000 -0.01031 -0.01034 2.09333 A6 2.10994 -0.00022 0.00000 -0.00382 -0.00373 2.10621 A7 2.08134 0.00013 0.00000 0.00231 0.00195 2.08329 A8 2.08628 0.00067 0.00000 0.03658 0.03685 2.12313 A9 1.69610 -0.00024 0.00000 -0.00077 -0.00091 1.69519 A10 2.04306 -0.00076 0.00000 -0.03132 -0.03138 2.01168 A11 1.65978 0.00015 0.00000 -0.00813 -0.00879 1.65099 A12 1.71254 -0.00002 0.00000 -0.01097 -0.01058 1.70195 A13 1.97666 0.00010 0.00000 0.00882 0.00699 1.98365 A14 1.92618 -0.00021 0.00000 -0.00300 -0.00226 1.92392 A15 1.87382 -0.00024 0.00000 -0.00525 -0.00491 1.86892 A16 1.91739 0.00017 0.00000 0.00457 0.00492 1.92231 A17 1.90686 0.00013 0.00000 -0.00823 -0.00749 1.89937 A18 1.85861 0.00004 0.00000 0.00236 0.00209 1.86069 A19 1.98396 -0.00070 0.00000 -0.00116 -0.00355 1.98041 A20 1.91016 0.00053 0.00000 0.01526 0.01606 1.92623 A21 1.90987 0.00012 0.00000 -0.00837 -0.00775 1.90212 A22 1.91704 -0.00015 0.00000 -0.00687 -0.00633 1.91071 A23 1.88280 0.00037 0.00000 -0.00130 -0.00044 1.88236 A24 1.85545 -0.00015 0.00000 0.00234 0.00199 1.85744 A25 2.11556 -0.00061 0.00000 -0.03687 -0.03729 2.07827 A26 2.08730 0.00027 0.00000 0.01313 0.01384 2.10113 A27 1.65880 0.00018 0.00000 0.04692 0.04601 1.70482 A28 2.01772 0.00038 0.00000 0.02155 0.02147 2.03919 A29 1.65256 -0.00053 0.00000 -0.01326 -0.01271 1.63985 A30 1.73330 0.00021 0.00000 -0.03138 -0.03074 1.70256 A31 1.88661 0.00016 0.00000 -0.00540 -0.00771 1.87890 A32 1.56252 -0.00030 0.00000 -0.03227 -0.03181 1.53070 A33 1.71556 -0.00036 0.00000 0.00600 0.00724 1.72281 A34 2.20190 -0.00024 0.00000 -0.00157 -0.00150 2.20041 A35 1.86055 0.00095 0.00000 0.03099 0.03057 1.89112 A36 2.11130 -0.00051 0.00000 -0.01336 -0.01354 2.09776 A37 1.86048 0.00053 0.00000 0.02646 0.02349 1.88397 A38 1.78879 0.00024 0.00000 -0.04070 -0.03946 1.74933 A39 1.53834 -0.00012 0.00000 0.00582 0.00704 1.54538 A40 1.87529 -0.00166 0.00000 -0.03340 -0.03355 1.84174 A41 2.20544 0.00039 0.00000 0.00090 0.00119 2.20663 A42 2.08390 0.00104 0.00000 0.03741 0.03758 2.12147 A43 1.89680 0.00128 0.00000 0.02079 0.01925 1.91605 A44 2.35277 -0.00006 0.00000 -0.00158 -0.00109 2.35168 A45 2.03361 -0.00122 0.00000 -0.01905 -0.01857 2.01504 A46 1.88584 -0.00064 0.00000 -0.00246 -0.00345 1.88239 A47 1.90505 0.00009 0.00000 -0.01181 -0.01243 1.89262 A48 2.35410 -0.00035 0.00000 -0.00693 -0.00679 2.34730 A49 2.02402 0.00025 0.00000 0.01890 0.01904 2.04307 D1 -0.00225 -0.00033 0.00000 -0.01531 -0.01567 -0.01792 D2 2.98598 -0.00062 0.00000 -0.04784 -0.04844 2.93754 D3 -2.96031 -0.00022 0.00000 -0.04244 -0.04215 -3.00247 D4 0.02791 -0.00051 0.00000 -0.07497 -0.07493 -0.04701 D5 0.54086 0.00028 0.00000 0.05819 0.05806 0.59892 D6 -2.98979 0.00049 0.00000 0.05652 0.05697 -2.93282 D7 -1.17983 0.00090 0.00000 0.05117 0.05269 -1.12713 D8 -2.78476 0.00018 0.00000 0.08460 0.08395 -2.70082 D9 -0.03223 0.00039 0.00000 0.08294 0.08286 0.05063 D10 1.77773 0.00080 0.00000 0.07758 0.07858 1.85632 D11 -0.60926 -0.00016 0.00000 0.01727 0.01720 -0.59207 D12 2.94365 -0.00009 0.00000 0.00419 0.00360 2.94725 D13 1.13562 -0.00010 0.00000 0.00784 0.00682 1.14244 D14 2.68627 0.00014 0.00000 0.05051 0.05082 2.73709 D15 -0.04400 0.00020 0.00000 0.03743 0.03722 -0.00678 D16 -1.85203 0.00020 0.00000 0.04109 0.04044 -1.81159 D17 0.66117 -0.00017 0.00000 -0.07534 -0.07522 0.58595 D18 2.81897 -0.00004 0.00000 -0.06518 -0.06534 2.75363 D19 -1.44530 -0.00023 0.00000 -0.06690 -0.06678 -1.51209 D20 -2.88173 0.00009 0.00000 -0.04703 -0.04711 -2.92884 D21 -0.72393 0.00023 0.00000 -0.03686 -0.03723 -0.76116 D22 1.29498 0.00003 0.00000 -0.03859 -0.03867 1.25631 D23 -1.10464 -0.00001 0.00000 -0.07013 -0.06937 -1.17401 D24 1.05316 0.00013 0.00000 -0.05997 -0.05949 0.99367 D25 3.07207 -0.00007 0.00000 -0.06169 -0.06093 3.01114 D26 -0.90850 -0.00006 0.00000 -0.07832 -0.07762 -0.98611 D27 3.13763 0.00028 0.00000 -0.06210 -0.06195 3.07568 D28 1.02136 0.00087 0.00000 -0.04368 -0.04360 0.97777 D29 1.19250 0.00006 0.00000 -0.07771 -0.07749 1.11501 D30 -1.04456 0.00040 0.00000 -0.06148 -0.06182 -1.10638 D31 3.12236 0.00099 0.00000 -0.04307 -0.04347 3.07889 D32 -3.02598 -0.00069 0.00000 -0.11349 -0.11310 -3.13908 D33 1.02015 -0.00035 0.00000 -0.09727 -0.09743 0.92272 D34 -1.09612 0.00024 0.00000 -0.07885 -0.07907 -1.17520 D35 -0.13912 0.00025 0.00000 0.11135 0.11173 -0.02739 D36 2.01132 -0.00003 0.00000 0.11310 0.11309 2.12441 D37 -2.24513 0.00015 0.00000 0.11981 0.12015 -2.12499 D38 -2.30173 0.00032 0.00000 0.10540 0.10579 -2.19594 D39 -0.15129 0.00004 0.00000 0.10715 0.10716 -0.04414 D40 1.87544 0.00022 0.00000 0.11386 0.11421 1.98965 D41 1.94854 0.00010 0.00000 0.10470 0.10482 2.05335 D42 -2.18421 -0.00018 0.00000 0.10645 0.10618 -2.07803 D43 -0.15748 0.00000 0.00000 0.11316 0.11324 -0.04424 D44 -0.44098 -0.00018 0.00000 -0.10745 -0.10687 -0.54785 D45 3.07506 -0.00037 0.00000 -0.10472 -0.10480 2.97026 D46 1.28318 -0.00041 0.00000 -0.06678 -0.06733 1.21585 D47 -2.58766 -0.00027 0.00000 -0.12133 -0.12048 -2.70814 D48 0.92839 -0.00046 0.00000 -0.11860 -0.11842 0.80997 D49 -0.86350 -0.00050 0.00000 -0.08066 -0.08094 -0.94444 D50 1.68018 -0.00021 0.00000 -0.11975 -0.11927 1.56091 D51 -1.08696 -0.00040 0.00000 -0.11702 -0.11720 -1.20416 D52 -2.87884 -0.00044 0.00000 -0.07908 -0.07973 -2.95857 D53 1.11193 -0.00125 0.00000 -0.11959 -0.12036 0.99157 D54 -0.85565 0.00028 0.00000 -0.07540 -0.07508 -0.93073 D55 -2.94526 -0.00078 0.00000 -0.11161 -0.11168 -3.05694 D56 -1.01652 -0.00058 0.00000 -0.08721 -0.08730 -1.10382 D57 -2.98410 0.00095 0.00000 -0.04302 -0.04202 -3.02612 D58 1.20947 -0.00011 0.00000 -0.07923 -0.07862 1.13085 D59 -3.05730 -0.00089 0.00000 -0.10088 -0.10170 3.12419 D60 1.25831 0.00064 0.00000 -0.05669 -0.05641 1.20190 D61 -0.83130 -0.00042 0.00000 -0.09290 -0.09302 -0.92432 D62 -0.11432 0.00071 0.00000 0.10934 0.10973 -0.00458 D63 1.79302 0.00051 0.00000 0.06064 0.06082 1.85385 D64 -1.86346 0.00027 0.00000 0.08006 0.08079 -1.78267 D65 1.68651 0.00032 0.00000 0.06089 0.06049 1.74700 D66 -2.68934 0.00012 0.00000 0.01220 0.01158 -2.67776 D67 -0.06263 -0.00012 0.00000 0.03162 0.03154 -0.03109 D68 -1.94378 0.00066 0.00000 0.09181 0.09189 -1.85189 D69 -0.03644 0.00046 0.00000 0.04312 0.04298 0.00654 D70 2.59027 0.00022 0.00000 0.06253 0.06294 2.65321 D71 -1.93853 -0.00045 0.00000 0.00108 0.00214 -1.93639 D72 1.19571 -0.00005 0.00000 0.03118 0.03234 1.22805 D73 0.01234 -0.00015 0.00000 0.00608 0.00544 0.01778 D74 -3.13660 0.00025 0.00000 0.03618 0.03564 -3.10097 D75 2.69604 0.00023 0.00000 0.03812 0.03772 2.73376 D76 -0.45290 0.00063 0.00000 0.06822 0.06792 -0.38498 D77 2.00576 -0.00049 0.00000 -0.07884 -0.07944 1.92631 D78 -1.13054 -0.00051 0.00000 -0.11768 -0.11814 -1.24868 D79 0.04917 -0.00057 0.00000 -0.07851 -0.07809 -0.02891 D80 -3.08712 -0.00060 0.00000 -0.11735 -0.11679 3.07928 D81 -2.61987 -0.00021 0.00000 -0.08562 -0.08562 -2.70549 D82 0.52702 -0.00023 0.00000 -0.12446 -0.12432 0.40270 D83 -0.04110 0.00044 0.00000 0.08083 0.08150 0.04040 D84 3.09629 0.00046 0.00000 0.11166 0.11197 -3.07492 D85 0.01852 -0.00020 0.00000 -0.05505 -0.05420 -0.03567 D86 -3.11728 -0.00051 0.00000 -0.07868 -0.07829 3.08762 Item Value Threshold Converged? Maximum Force 0.002357 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.288231 0.001800 NO RMS Displacement 0.065510 0.001200 NO Predicted change in Energy=-3.560746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.618586 0.753286 -1.064860 2 6 0 1.685367 -0.644243 -1.066660 3 6 0 1.565110 -1.315419 0.144100 4 6 0 2.109930 -0.693154 1.380115 5 6 0 2.010018 0.837568 1.394106 6 6 0 1.414170 1.410433 0.137597 7 1 0 1.428823 -2.407632 0.188421 8 1 0 1.653249 -1.194514 -2.019394 9 1 0 1.578777 1.302653 -2.017900 10 1 0 1.604504 -1.121497 2.285318 11 1 0 3.194951 -0.987159 1.447881 12 1 0 1.415261 1.181893 2.280845 13 1 0 3.041797 1.270736 1.515314 14 1 0 1.161898 2.483280 0.150761 15 6 0 -0.495788 -0.754339 0.560299 16 6 0 -0.565603 0.648123 0.550380 17 6 0 -1.256574 1.004037 -0.720888 18 8 0 -1.546286 -0.166670 -1.450267 19 1 0 -0.443335 -1.389168 1.447047 20 1 0 -0.604754 1.302185 1.425058 21 6 0 -1.124138 -1.263265 -0.687687 22 8 0 -1.349325 -2.373944 -1.140413 23 8 0 -1.635371 2.045284 -1.229282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399124 0.000000 3 C 2.396661 1.389561 0.000000 4 C 2.882969 2.483819 1.487204 0.000000 5 C 2.491352 2.890766 2.528994 1.534042 0.000000 6 C 1.385472 2.396972 2.730036 2.540278 1.504003 7 H 3.405602 2.179584 1.101575 2.196241 3.510382 8 H 2.169392 1.100696 2.168662 3.466494 3.988561 9 H 1.100761 2.169474 3.395399 3.976415 3.470455 10 H 3.839102 3.386749 2.150343 1.121751 2.190122 11 H 3.439177 2.952855 2.112813 1.126189 2.176370 12 H 3.379169 3.822763 3.290091 2.193098 1.121874 13 H 2.991752 3.489073 3.278571 2.177961 1.125564 14 H 2.163141 3.396694 3.820045 3.535507 2.230153 15 C 3.063438 2.723336 2.176082 2.732327 3.083580 16 C 2.718592 3.058087 2.925833 3.105794 2.716907 17 C 2.906499 3.389897 3.753662 4.316019 3.895065 18 O 3.318324 3.289197 3.680003 4.653619 4.663287 19 H 3.892467 3.377130 2.395195 2.647277 3.313622 20 H 3.382931 3.904087 3.633320 3.369408 2.655911 21 C 3.425095 2.901746 2.815430 3.880726 4.309326 22 O 4.312050 3.493804 3.356245 4.598322 5.293655 23 O 3.504930 4.276366 4.839792 5.323089 4.650764 6 7 8 9 10 6 C 0.000000 7 H 3.818432 0.000000 8 H 3.390504 2.529124 0.000000 9 H 2.164458 4.319323 2.498277 0.000000 10 H 3.325599 2.466168 4.305608 4.939115 0.000000 11 H 3.261361 2.592911 3.800242 4.457229 1.802462 12 H 2.155399 4.154890 4.918943 4.303548 2.311155 13 H 2.137005 4.229978 4.527658 3.824271 2.895081 14 H 1.102186 4.898335 4.298508 2.504149 4.212677 15 C 2.917680 2.564332 3.386286 3.896428 2.742576 16 C 2.161251 3.666931 3.862946 3.409229 3.294075 17 C 2.834612 4.435953 3.871280 3.132192 4.662718 18 O 3.711181 4.069212 3.408430 3.499591 4.979335 19 H 3.605932 2.475153 4.055831 4.831220 2.228899 20 H 2.396941 4.407658 4.816257 4.076981 3.390443 21 C 3.777931 2.931681 3.080917 3.957165 4.037864 22 O 4.857131 3.079780 3.343518 4.781331 4.693546 23 O 3.401631 5.588169 4.683545 3.391780 5.733909 11 12 13 14 15 11 H 0.000000 12 H 2.926758 0.000000 13 H 2.264088 1.799875 0.000000 14 H 4.226082 2.508995 2.620360 0.000000 15 C 3.803099 3.218910 4.186584 3.660304 0.000000 16 C 4.197787 2.683885 3.785773 2.551814 1.404233 17 C 5.337087 4.022528 4.852599 2.965964 2.304804 18 O 5.617098 4.950816 5.649010 4.113367 2.343347 19 H 3.660428 3.280236 4.384733 4.387822 1.091824 20 H 4.436144 2.197112 3.647803 2.477878 2.233601 21 C 4.826118 4.608636 5.350644 4.468284 1.487043 22 O 5.410442 5.656140 6.294325 5.618362 2.498813 23 O 6.300391 4.729988 5.478013 3.149774 3.512711 16 17 18 19 20 16 C 0.000000 17 C 1.490047 0.000000 18 O 2.372386 1.409426 0.000000 19 H 2.229240 3.329974 3.332481 0.000000 20 H 1.092882 2.262487 3.363259 2.696278 0.000000 21 C 2.344819 2.271409 1.400806 2.244200 3.363775 22 O 3.550477 3.405195 2.237602 2.912997 4.544222 23 O 2.502731 1.219076 2.224750 4.514326 2.942768 21 22 23 21 C 0.000000 22 O 1.220360 0.000000 23 O 3.391339 4.429367 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879168 -0.721529 -1.430939 2 6 0 -0.857095 0.677366 -1.443426 3 6 0 -1.288667 1.357505 -0.311156 4 6 0 -2.390052 0.784956 0.507938 5 6 0 -2.396441 -0.748628 0.544911 6 6 0 -1.308798 -1.372339 -0.285777 7 1 0 -1.127676 2.440619 -0.191105 8 1 0 -0.344602 1.211434 -2.258076 9 1 0 -0.422605 -1.285625 -2.258598 10 1 0 -2.352100 1.196298 1.550859 11 1 0 -3.358064 1.141625 0.056230 12 1 0 -2.315430 -1.113988 1.602526 13 1 0 -3.384658 -1.120164 0.154680 14 1 0 -1.154869 -2.457596 -0.170288 15 6 0 0.290824 0.685069 1.026144 16 6 0 0.276703 -0.719089 1.029691 17 6 0 1.467271 -1.131890 0.234465 18 8 0 2.135202 0.009900 -0.252015 19 1 0 -0.140447 1.334271 1.790751 20 1 0 -0.142046 -1.361952 1.808002 21 6 0 1.464759 1.139518 0.234531 22 8 0 1.941112 2.228976 -0.040142 23 8 0 1.981996 -2.200195 -0.048252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2560637 0.8576620 0.6514332 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6168827103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.016964 -0.003236 -0.001933 Ang= -1.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.505422289606E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000789033 -0.000577047 -0.005609441 2 6 -0.001988409 -0.002519046 -0.000812967 3 6 0.002432290 0.000798484 0.000623869 4 6 0.000605070 0.009192090 0.002078487 5 6 -0.003929522 -0.002028984 -0.005845275 6 6 0.006875059 -0.003138325 0.012161350 7 1 -0.000357564 -0.000413203 -0.002652563 8 1 0.000701892 -0.000119651 -0.000262711 9 1 -0.001072578 -0.000126601 -0.000565874 10 1 -0.000025133 0.000879354 0.000229534 11 1 0.000053488 0.000412651 0.000608680 12 1 0.000410757 -0.001191535 0.000286817 13 1 -0.000703008 -0.000355149 -0.000949710 14 1 0.000974960 -0.000492660 0.000843518 15 6 0.002806649 -0.004411160 0.007180398 16 6 -0.004949466 -0.005068532 -0.005071351 17 6 -0.001588383 0.004924397 -0.000133863 18 8 -0.002438791 0.002020598 -0.003373288 19 1 -0.000018062 -0.000539603 0.001133968 20 1 -0.000276404 0.000386111 -0.001007624 21 6 0.001635575 -0.001247605 0.003790813 22 8 0.000015501 -0.000582967 -0.001285268 23 8 0.000047045 0.004198382 -0.001367499 ------------------------------------------------------------------- Cartesian Forces: Max 0.012161350 RMS 0.003092816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007733067 RMS 0.001589028 Search for a saddle point. Step number 110 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 103 104 105 106 107 109 110 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03426 -0.00046 0.00383 0.00676 0.00801 Eigenvalues --- 0.01058 0.01404 0.01710 0.02020 0.02223 Eigenvalues --- 0.03009 0.03053 0.03272 0.03579 0.03699 Eigenvalues --- 0.03881 0.03940 0.04122 0.04438 0.04583 Eigenvalues --- 0.04875 0.05001 0.05209 0.05627 0.06324 Eigenvalues --- 0.06708 0.06795 0.06870 0.07672 0.08831 Eigenvalues --- 0.09625 0.09696 0.10131 0.11186 0.12949 Eigenvalues --- 0.14046 0.14780 0.16248 0.21025 0.23109 Eigenvalues --- 0.25923 0.29095 0.30289 0.32167 0.34706 Eigenvalues --- 0.35945 0.37814 0.38512 0.39607 0.39670 Eigenvalues --- 0.39678 0.40226 0.40247 0.40724 0.41774 Eigenvalues --- 0.43497 0.44419 0.46314 0.52830 0.58561 Eigenvalues --- 0.63934 0.93251 0.94790 Eigenvectors required to have negative eigenvalues: R8 R16 D70 D14 D82 1 -0.49308 -0.39155 -0.19166 -0.17749 0.16769 D11 D81 D44 D50 D76 1 -0.16666 0.16629 -0.15946 -0.15854 -0.14721 RFO step: Lambda0=5.403944356D-05 Lambda=-1.83701737D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08361048 RMS(Int)= 0.00307472 Iteration 2 RMS(Cart)= 0.00383974 RMS(Int)= 0.00080466 Iteration 3 RMS(Cart)= 0.00000744 RMS(Int)= 0.00080463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64396 -0.00029 0.00000 0.00207 0.00336 2.64732 R2 2.61816 0.00513 0.00000 -0.00267 -0.00198 2.61618 R3 2.08014 0.00047 0.00000 -0.00020 -0.00020 2.07994 R4 2.62589 -0.00021 0.00000 -0.00272 -0.00219 2.62370 R5 2.08001 0.00027 0.00000 -0.00040 -0.00040 2.07962 R6 2.81041 0.00330 0.00000 0.00012 -0.00034 2.81007 R7 2.08167 0.00035 0.00000 0.00005 0.00005 2.08173 R8 4.11220 0.00138 0.00000 0.08390 0.08336 4.19556 R9 2.89892 -0.00715 0.00000 -0.01107 -0.01153 2.88739 R10 2.11980 -0.00014 0.00000 0.00255 0.00255 2.12235 R11 2.12819 -0.00002 0.00000 -0.00006 -0.00006 2.12813 R12 2.84215 -0.00773 0.00000 -0.00829 -0.00819 2.83397 R13 2.12004 -0.00036 0.00000 0.00058 0.00058 2.12062 R14 2.12701 -0.00088 0.00000 0.00065 0.00065 2.12766 R15 2.08283 -0.00069 0.00000 0.00275 0.00275 2.08558 R16 4.08417 0.00265 0.00000 -0.08851 -0.08848 3.99569 R17 2.65362 0.00113 0.00000 0.00399 0.00315 2.65677 R18 2.06325 0.00123 0.00000 -0.00078 -0.00078 2.06247 R19 2.81010 0.00061 0.00000 0.00683 0.00661 2.81671 R20 2.81578 0.00277 0.00000 0.00254 0.00276 2.81854 R21 2.06525 -0.00057 0.00000 0.00222 0.00222 2.06747 R22 2.66343 0.00214 0.00000 -0.00424 -0.00407 2.65936 R23 2.30372 0.00414 0.00000 0.00031 0.00031 2.30403 R24 2.64714 0.00698 0.00000 -0.00546 -0.00558 2.64156 R25 2.30615 0.00100 0.00000 0.00195 0.00195 2.30810 A1 2.07365 -0.00174 0.00000 -0.00858 -0.00932 2.06433 A2 2.09338 0.00067 0.00000 -0.00012 -0.00106 2.09232 A3 2.10526 0.00110 0.00000 -0.00158 -0.00243 2.10282 A4 2.06827 -0.00094 0.00000 0.00298 0.00239 2.07067 A5 2.09333 0.00059 0.00000 0.00525 0.00475 2.09808 A6 2.10621 0.00048 0.00000 0.00142 0.00095 2.10716 A7 2.08329 0.00009 0.00000 0.02522 0.02422 2.10751 A8 2.12313 -0.00213 0.00000 -0.01495 -0.01524 2.10789 A9 1.69519 0.00087 0.00000 -0.06834 -0.06902 1.62617 A10 2.01168 0.00212 0.00000 0.01061 0.01021 2.02189 A11 1.65099 -0.00076 0.00000 0.00121 0.00143 1.65242 A12 1.70195 -0.00030 0.00000 0.01594 0.01634 1.71829 A13 1.98365 -0.00018 0.00000 0.00438 0.00324 1.98690 A14 1.92392 0.00073 0.00000 -0.01300 -0.01273 1.91118 A15 1.86892 0.00034 0.00000 0.00651 0.00681 1.87573 A16 1.92231 -0.00051 0.00000 -0.00344 -0.00349 1.91882 A17 1.89937 -0.00033 0.00000 0.01069 0.01129 1.91066 A18 1.86069 -0.00003 0.00000 -0.00504 -0.00517 1.85553 A19 1.98041 0.00207 0.00000 -0.00300 -0.00357 1.97684 A20 1.92623 -0.00117 0.00000 -0.00727 -0.00752 1.91871 A21 1.90212 -0.00072 0.00000 0.00575 0.00636 1.90848 A22 1.91071 0.00019 0.00000 0.01076 0.01105 1.92176 A23 1.88236 -0.00103 0.00000 -0.00332 -0.00325 1.87911 A24 1.85744 0.00058 0.00000 -0.00288 -0.00296 1.85449 A25 2.07827 0.00122 0.00000 0.01812 0.01789 2.09616 A26 2.10113 -0.00014 0.00000 -0.00820 -0.00795 2.09318 A27 1.70482 -0.00028 0.00000 0.00042 -0.00062 1.70420 A28 2.03919 -0.00112 0.00000 -0.02190 -0.02234 2.01685 A29 1.63985 0.00113 0.00000 0.01298 0.01292 1.65276 A30 1.70256 -0.00072 0.00000 0.01846 0.01944 1.72200 A31 1.87890 0.00000 0.00000 -0.01720 -0.01963 1.85927 A32 1.53070 0.00037 0.00000 -0.01608 -0.01458 1.51612 A33 1.72281 0.00046 0.00000 0.05952 0.06103 1.78384 A34 2.20041 0.00034 0.00000 0.02046 0.02080 2.22120 A35 1.89112 -0.00218 0.00000 -0.02571 -0.02597 1.86515 A36 2.09776 0.00160 0.00000 -0.00373 -0.00390 2.09386 A37 1.88397 -0.00166 0.00000 0.01334 0.01066 1.89463 A38 1.74933 -0.00023 0.00000 -0.05423 -0.05256 1.69677 A39 1.54538 0.00026 0.00000 0.01858 0.01913 1.56451 A40 1.84174 0.00428 0.00000 0.02274 0.02227 1.86401 A41 2.20663 -0.00130 0.00000 -0.00030 0.00034 2.20697 A42 2.12147 -0.00241 0.00000 -0.01558 -0.01571 2.10577 A43 1.91605 -0.00301 0.00000 -0.01302 -0.01427 1.90177 A44 2.35168 0.00025 0.00000 0.00186 0.00185 2.35353 A45 2.01504 0.00277 0.00000 0.01261 0.01258 2.02762 A46 1.88239 0.00030 0.00000 0.00481 0.00291 1.88529 A47 1.89262 0.00063 0.00000 0.01527 0.01364 1.90626 A48 2.34730 0.00060 0.00000 -0.00411 -0.00346 2.34384 A49 2.04307 -0.00122 0.00000 -0.01063 -0.01001 2.03306 D1 -0.01792 0.00014 0.00000 0.01492 0.01494 -0.00298 D2 2.93754 0.00094 0.00000 0.07292 0.07272 3.01026 D3 -3.00247 -0.00022 0.00000 0.08871 0.08893 -2.91354 D4 -0.04701 0.00058 0.00000 0.14672 0.14671 0.09970 D5 0.59892 -0.00031 0.00000 -0.02195 -0.02184 0.57708 D6 -2.93282 -0.00066 0.00000 -0.06136 -0.06125 -2.99408 D7 -1.12713 -0.00173 0.00000 -0.04138 -0.04075 -1.16788 D8 -2.70082 0.00001 0.00000 -0.09613 -0.09617 -2.79699 D9 0.05063 -0.00034 0.00000 -0.13555 -0.13559 -0.08496 D10 1.85632 -0.00141 0.00000 -0.11556 -0.11508 1.74123 D11 -0.59207 0.00128 0.00000 0.04491 0.04510 -0.54697 D12 2.94725 0.00057 0.00000 -0.01874 -0.01852 2.92874 D13 1.14244 0.00094 0.00000 0.01148 0.00974 1.15218 D14 2.73709 0.00046 0.00000 -0.01397 -0.01341 2.72367 D15 -0.00678 -0.00025 0.00000 -0.07761 -0.07703 -0.08381 D16 -1.81159 0.00012 0.00000 -0.04740 -0.04878 -1.86037 D17 0.58595 0.00014 0.00000 -0.09071 -0.09094 0.49501 D18 2.75363 -0.00010 0.00000 -0.10215 -0.10299 2.65065 D19 -1.51209 0.00043 0.00000 -0.11122 -0.11192 -1.62401 D20 -2.92884 -0.00010 0.00000 -0.03696 -0.03617 -2.96501 D21 -0.76116 -0.00033 0.00000 -0.04840 -0.04821 -0.80937 D22 1.25631 0.00020 0.00000 -0.05747 -0.05715 1.19916 D23 -1.17401 -0.00045 0.00000 -0.01673 -0.01530 -1.18931 D24 0.99367 -0.00068 0.00000 -0.02817 -0.02735 0.96632 D25 3.01114 -0.00015 0.00000 -0.03724 -0.03629 2.97485 D26 -0.98611 -0.00070 0.00000 -0.11337 -0.11236 -1.09848 D27 3.07568 -0.00119 0.00000 -0.12596 -0.12582 2.94986 D28 0.97777 -0.00288 0.00000 -0.12226 -0.12233 0.85544 D29 1.11501 -0.00060 0.00000 -0.09876 -0.09777 1.01724 D30 -1.10638 -0.00109 0.00000 -0.11135 -0.11123 -1.21761 D31 3.07889 -0.00279 0.00000 -0.10764 -0.10774 2.97115 D32 -3.13908 0.00137 0.00000 -0.08524 -0.08442 3.05969 D33 0.92272 0.00088 0.00000 -0.09782 -0.09788 0.82484 D34 -1.17520 -0.00082 0.00000 -0.09412 -0.09439 -1.26958 D35 -0.02739 -0.00013 0.00000 0.07744 0.07722 0.04982 D36 2.12441 0.00072 0.00000 0.08382 0.08337 2.20779 D37 -2.12499 0.00034 0.00000 0.07957 0.07921 -2.04577 D38 -2.19594 -0.00056 0.00000 0.09404 0.09429 -2.10165 D39 -0.04414 0.00030 0.00000 0.10042 0.10044 0.05631 D40 1.98965 -0.00009 0.00000 0.09616 0.09628 2.08593 D41 2.05335 -0.00005 0.00000 0.09585 0.09596 2.14931 D42 -2.07803 0.00081 0.00000 0.10223 0.10211 -1.97591 D43 -0.04424 0.00042 0.00000 0.09798 0.09795 0.05371 D44 -0.54785 0.00022 0.00000 -0.02974 -0.03002 -0.57787 D45 2.97026 0.00037 0.00000 0.00567 0.00506 2.97532 D46 1.21585 0.00077 0.00000 -0.01848 -0.01964 1.19621 D47 -2.70814 0.00012 0.00000 -0.02628 -0.02602 -2.73415 D48 0.80997 0.00027 0.00000 0.00914 0.00906 0.81904 D49 -0.94444 0.00067 0.00000 -0.01501 -0.01564 -0.96008 D50 1.56091 -0.00010 0.00000 -0.02670 -0.02653 1.53439 D51 -1.20416 0.00005 0.00000 0.00871 0.00855 -1.19561 D52 -2.95857 0.00046 0.00000 -0.01544 -0.01615 -2.97472 D53 0.99157 0.00261 0.00000 -0.07353 -0.07470 0.91687 D54 -0.93073 -0.00147 0.00000 -0.08032 -0.08059 -1.01131 D55 -3.05694 0.00095 0.00000 -0.06363 -0.06396 -3.12090 D56 -1.10382 0.00118 0.00000 -0.09464 -0.09550 -1.19932 D57 -3.02612 -0.00290 0.00000 -0.10143 -0.10138 -3.12750 D58 1.13085 -0.00047 0.00000 -0.08475 -0.08476 1.04610 D59 3.12419 0.00222 0.00000 -0.07746 -0.07831 3.04588 D60 1.20190 -0.00186 0.00000 -0.08424 -0.08419 1.11771 D61 -0.92432 0.00057 0.00000 -0.06756 -0.06757 -0.99189 D62 -0.00458 -0.00175 0.00000 0.11248 0.11210 0.10752 D63 1.85385 -0.00084 0.00000 0.06646 0.06660 1.92045 D64 -1.78267 -0.00010 0.00000 0.07686 0.07736 -1.70531 D65 1.74700 -0.00111 0.00000 0.08687 0.08609 1.83309 D66 -2.67776 -0.00021 0.00000 0.04085 0.04060 -2.63716 D67 -0.03109 0.00053 0.00000 0.05126 0.05135 0.02026 D68 -1.85189 -0.00134 0.00000 0.06327 0.06244 -1.78945 D69 0.00654 -0.00043 0.00000 0.01725 0.01694 0.02348 D70 2.65321 0.00031 0.00000 0.02766 0.02770 2.68091 D71 -1.93639 0.00064 0.00000 -0.07184 -0.06906 -2.00545 D72 1.22805 0.00027 0.00000 -0.10239 -0.10001 1.12804 D73 0.01778 0.00018 0.00000 -0.07340 -0.07371 -0.05594 D74 -3.10097 -0.00019 0.00000 -0.10395 -0.10466 3.07756 D75 2.73376 -0.00034 0.00000 -0.08740 -0.08706 2.64670 D76 -0.38498 -0.00071 0.00000 -0.11795 -0.11801 -0.50299 D77 1.92631 0.00000 0.00000 0.04569 0.04278 1.96909 D78 -1.24868 0.00031 0.00000 0.10444 0.10226 -1.14642 D79 -0.02891 0.00056 0.00000 0.04448 0.04466 0.01575 D80 3.07928 0.00088 0.00000 0.10323 0.10415 -3.09976 D81 -2.70549 -0.00039 0.00000 0.03012 0.02993 -2.67556 D82 0.40270 -0.00007 0.00000 0.08887 0.08941 0.49211 D83 0.04040 -0.00053 0.00000 -0.09120 -0.09135 -0.05095 D84 -3.07492 -0.00075 0.00000 -0.13730 -0.13822 3.07004 D85 -0.03567 0.00014 0.00000 0.09972 0.10145 0.06578 D86 3.08762 0.00046 0.00000 0.12422 0.12623 -3.06934 Item Value Threshold Converged? Maximum Force 0.007733 0.000450 NO RMS Force 0.001589 0.000300 NO Maximum Displacement 0.398698 0.001800 NO RMS Displacement 0.083781 0.001200 NO Predicted change in Energy=-1.182862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547210 0.691801 -1.083216 2 6 0 1.681645 -0.701985 -1.040683 3 6 0 1.631445 -1.338072 0.192417 4 6 0 2.121708 -0.656795 1.419912 5 6 0 2.011804 0.866259 1.366658 6 6 0 1.366545 1.369999 0.110115 7 1 0 1.532344 -2.433243 0.258054 8 1 0 1.702440 -1.285033 -1.973792 9 1 0 1.367795 1.196299 -2.044848 10 1 0 1.566948 -1.049825 2.313846 11 1 0 3.199502 -0.950669 1.562134 12 1 0 1.452685 1.241124 2.264518 13 1 0 3.041892 1.316878 1.426106 14 1 0 1.118739 2.445414 0.100253 15 6 0 -0.496418 -0.797520 0.522981 16 6 0 -0.548181 0.606249 0.580563 17 6 0 -1.241782 1.063239 -0.658255 18 8 0 -1.608540 -0.062574 -1.418815 19 1 0 -0.480329 -1.493281 1.363720 20 1 0 -0.562646 1.219551 1.486443 21 6 0 -1.127910 -1.201046 -0.765464 22 8 0 -1.293830 -2.267766 -1.336761 23 8 0 -1.521802 2.149469 -1.135995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400900 0.000000 3 C 2.398899 1.388402 0.000000 4 C 2.900760 2.500044 1.487024 0.000000 5 C 2.499633 2.892003 2.526378 1.527942 0.000000 6 C 1.384425 2.390971 2.722241 2.528583 1.499671 7 H 3.400754 2.169392 1.101603 2.202960 3.513631 8 H 2.173728 1.100486 2.168021 3.476736 3.985268 9 H 1.100656 2.170330 3.390856 4.000863 3.487413 10 H 3.817549 3.374464 2.141893 1.123099 2.183218 11 H 3.525004 3.023307 2.117783 1.126156 2.179464 12 H 3.393820 3.840891 3.313277 2.182441 1.122181 13 H 2.986887 3.465707 3.249632 2.177651 1.125910 14 H 2.158552 3.394807 3.819179 3.517264 2.212482 15 C 2.995723 2.682932 2.220196 2.771078 3.125880 16 C 2.676965 3.051563 2.946491 3.070520 2.690553 17 C 2.845529 3.436378 3.839970 4.311654 3.837304 18 O 3.261973 3.373003 3.836726 4.725063 4.661382 19 H 3.856552 3.328878 2.419841 2.733764 3.431933 20 H 3.366475 3.887866 3.609705 3.275799 2.601337 21 C 3.292431 2.866776 2.924099 3.953745 4.321747 22 O 4.110332 3.375320 3.429279 4.675508 5.296962 23 O 3.398002 4.289750 4.885754 5.261459 4.516224 6 7 8 9 10 6 C 0.000000 7 H 3.809728 0.000000 8 H 3.391856 2.515642 0.000000 9 H 2.161953 4.301629 2.504804 0.000000 10 H 3.279045 2.478170 4.296221 4.907438 0.000000 11 H 3.294479 2.584195 3.854317 4.579841 1.800037 12 H 2.159972 4.187268 4.940356 4.310436 2.294326 13 H 2.131065 4.207908 4.485908 3.855471 2.926573 14 H 1.103640 4.898701 4.307969 2.494749 4.161440 15 C 2.887772 2.619476 3.362517 3.747579 2.743781 16 C 2.114429 3.697447 3.894480 3.303318 3.196970 17 C 2.736397 4.556401 3.989168 2.958081 4.602976 18 O 3.638822 4.277513 3.572813 3.291694 4.999114 19 H 3.630543 2.481306 3.993348 4.718871 2.300160 20 H 2.374592 4.386437 4.834953 4.024569 3.220222 21 C 3.687712 3.105294 3.078635 3.689530 4.094787 22 O 4.733327 3.249320 3.217019 4.425538 4.795244 23 O 3.240821 5.680884 4.784710 3.175582 5.628256 11 12 13 14 15 11 H 0.000000 12 H 2.889406 0.000000 13 H 2.277085 1.798404 0.000000 14 H 4.242647 2.499176 2.594223 0.000000 15 C 3.842280 3.314818 4.219710 3.647472 0.000000 16 C 4.175237 2.691140 3.756136 2.528210 1.405903 17 C 5.358261 3.979246 4.770614 2.838627 2.326652 18 O 5.726433 4.963635 5.623432 4.004451 2.355320 19 H 3.724910 3.467701 4.506321 4.434714 1.091414 20 H 4.343885 2.160422 3.606356 2.500264 2.236340 21 C 4.920050 4.669524 5.341364 4.369619 1.490539 22 O 5.507120 5.729298 6.267503 5.486307 2.501226 23 O 6.259511 4.608271 5.299517 2.930589 3.533887 16 17 18 19 20 16 C 0.000000 17 C 1.491507 0.000000 18 O 2.359915 1.407273 0.000000 19 H 2.241867 3.347236 3.326001 0.000000 20 H 1.094059 2.255081 3.343391 2.716854 0.000000 21 C 2.326842 2.269680 1.397852 2.244590 3.354087 22 O 3.534415 3.399804 2.229046 2.924757 4.546041 23 O 2.505203 1.219239 2.231736 4.539039 2.943113 21 22 23 21 C 0.000000 22 O 1.221393 0.000000 23 O 3.393877 4.427668 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749946 -0.593004 -1.454152 2 6 0 -0.861147 0.801592 -1.381656 3 6 0 -1.409985 1.366888 -0.238468 4 6 0 -2.452269 0.647102 0.540501 5 6 0 -2.359666 -0.874538 0.437330 6 6 0 -1.190871 -1.342970 -0.377226 7 1 0 -1.334790 2.450255 -0.053562 8 1 0 -0.410397 1.434308 -2.161120 9 1 0 -0.131675 -1.053703 -2.239609 10 1 0 -2.399831 0.961894 1.617305 11 1 0 -3.455399 0.988858 0.159504 12 1 0 -2.320114 -1.325914 1.463969 13 1 0 -3.294943 -1.273216 -0.046391 14 1 0 -0.990801 -2.427781 -0.342878 15 6 0 0.271386 0.698786 1.048350 16 6 0 0.261263 -0.706831 1.021861 17 6 0 1.464382 -1.132125 0.249707 18 8 0 2.178587 0.012269 -0.151154 19 1 0 -0.141618 1.348174 1.822242 20 1 0 -0.182229 -1.367918 1.772357 21 6 0 1.461270 1.137500 0.265145 22 8 0 1.906533 2.223284 -0.073402 23 8 0 1.921791 -2.204223 -0.107965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2651653 0.8663281 0.6547871 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4688762891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999716 -0.020725 0.006635 -0.009674 Ang= -2.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499145835803E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-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 -0.001939836 -0.004512023 -0.005051580 2 6 0.004110474 -0.001956661 0.000053752 3 6 -0.001210498 0.002051425 -0.002510416 4 6 -0.001555678 0.003692595 0.001340149 5 6 -0.000051692 -0.002232071 -0.004374614 6 6 0.008506552 0.004960776 0.011463662 7 1 0.000193933 -0.000220043 -0.001137814 8 1 -0.001880318 -0.000138693 -0.000209890 9 1 0.002628861 0.000514964 -0.000929428 10 1 0.000072536 0.000676534 0.000343201 11 1 -0.000037091 0.000877026 -0.000241303 12 1 0.000165623 -0.000238447 -0.000229459 13 1 -0.000312296 -0.000701515 -0.000598835 14 1 -0.000748813 -0.000211896 0.000092392 15 6 -0.001922093 0.000378272 0.001660465 16 6 -0.005846643 -0.002581489 0.000520406 17 6 0.000947286 0.001058164 0.001335529 18 8 -0.002099738 0.005481440 -0.006668421 19 1 0.001754064 0.000522191 0.000575760 20 1 -0.001095338 -0.000540224 -0.000190989 21 6 0.003769756 -0.009189726 0.004506921 22 8 -0.001391512 -0.000291813 0.000333306 23 8 -0.002057538 0.002601214 -0.000082794 ------------------------------------------------------------------- Cartesian Forces: Max 0.011463662 RMS 0.003037424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009039709 RMS 0.001440528 Search for a saddle point. Step number 111 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 106 110 111 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03396 0.00152 0.00626 0.00722 0.00954 Eigenvalues --- 0.01121 0.01415 0.01708 0.02028 0.02221 Eigenvalues --- 0.03024 0.03054 0.03281 0.03589 0.03695 Eigenvalues --- 0.03886 0.03937 0.04134 0.04439 0.04601 Eigenvalues --- 0.04871 0.05008 0.05238 0.05611 0.06348 Eigenvalues --- 0.06720 0.06796 0.06890 0.07664 0.08837 Eigenvalues --- 0.09564 0.09736 0.10156 0.11251 0.12965 Eigenvalues --- 0.14178 0.14798 0.16261 0.21068 0.23352 Eigenvalues --- 0.25925 0.29179 0.30337 0.32513 0.34770 Eigenvalues --- 0.36067 0.37831 0.38564 0.39609 0.39674 Eigenvalues --- 0.39700 0.40235 0.40277 0.40735 0.41794 Eigenvalues --- 0.43592 0.44424 0.46375 0.52785 0.58703 Eigenvalues --- 0.63994 0.93263 0.94827 Eigenvectors required to have negative eigenvalues: R8 R16 D70 D14 D11 1 -0.50449 -0.37779 -0.19138 -0.17710 -0.17437 D81 D44 D50 D82 D66 1 0.16116 -0.15902 -0.15778 0.15729 0.14760 RFO step: Lambda0=6.575140668D-05 Lambda=-2.67236138D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03570845 RMS(Int)= 0.00074647 Iteration 2 RMS(Cart)= 0.00087542 RMS(Int)= 0.00018712 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00018712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64732 -0.00011 0.00000 -0.00511 -0.00472 2.64260 R2 2.61618 0.00757 0.00000 0.02255 0.02269 2.63888 R3 2.07994 0.00062 0.00000 0.00036 0.00036 2.08030 R4 2.62370 -0.00120 0.00000 0.00679 0.00701 2.63071 R5 2.07962 0.00022 0.00000 0.00053 0.00053 2.08014 R6 2.81007 0.00156 0.00000 0.00638 0.00626 2.81633 R7 2.08173 0.00013 0.00000 0.00048 0.00048 2.08221 R8 4.19556 0.00101 0.00000 -0.07346 -0.07355 4.12201 R9 2.88739 -0.00440 0.00000 -0.01108 -0.01126 2.87613 R10 2.12235 0.00000 0.00000 -0.00081 -0.00081 2.12154 R11 2.12813 -0.00029 0.00000 0.00013 0.00013 2.12826 R12 2.83397 -0.00540 0.00000 -0.01890 -0.01892 2.81505 R13 2.12062 -0.00035 0.00000 0.00030 0.00030 2.12091 R14 2.12766 -0.00060 0.00000 0.00020 0.00020 2.12786 R15 2.08558 -0.00004 0.00000 -0.00231 -0.00231 2.08327 R16 3.99569 0.00712 0.00000 0.05190 0.05186 4.04755 R17 2.65677 0.00049 0.00000 0.00215 0.00197 2.65874 R18 2.06247 0.00014 0.00000 0.00196 0.00196 2.06444 R19 2.81671 0.00023 0.00000 -0.00633 -0.00638 2.81033 R20 2.81854 0.00165 0.00000 -0.00301 -0.00294 2.81560 R21 2.06747 -0.00045 0.00000 -0.00181 -0.00181 2.06566 R22 2.65936 0.00273 0.00000 0.00370 0.00372 2.66308 R23 2.30403 0.00282 0.00000 0.00323 0.00323 2.30726 R24 2.64156 0.00904 0.00000 0.03282 0.03277 2.67433 R25 2.30810 0.00029 0.00000 -0.00244 -0.00244 2.30566 A1 2.06433 -0.00058 0.00000 -0.00025 -0.00055 2.06379 A2 2.09232 -0.00006 0.00000 0.00652 0.00611 2.09843 A3 2.10282 0.00083 0.00000 0.00403 0.00362 2.10644 A4 2.07067 -0.00099 0.00000 -0.00665 -0.00672 2.06394 A5 2.09808 0.00045 0.00000 0.00130 0.00101 2.09909 A6 2.10716 0.00049 0.00000 0.00101 0.00072 2.10788 A7 2.10751 -0.00007 0.00000 -0.01280 -0.01316 2.09435 A8 2.10789 -0.00082 0.00000 -0.00655 -0.00653 2.10135 A9 1.62617 0.00230 0.00000 0.04156 0.04157 1.66774 A10 2.02189 0.00068 0.00000 0.00928 0.00907 2.03096 A11 1.65242 -0.00099 0.00000 0.00158 0.00177 1.65419 A12 1.71829 -0.00077 0.00000 -0.01371 -0.01355 1.70474 A13 1.98690 0.00103 0.00000 0.00035 0.00021 1.98710 A14 1.91118 0.00042 0.00000 0.00824 0.00825 1.91943 A15 1.87573 -0.00026 0.00000 -0.00187 -0.00182 1.87391 A16 1.91882 -0.00078 0.00000 -0.00097 -0.00100 1.91783 A17 1.91066 -0.00079 0.00000 -0.00855 -0.00847 1.90219 A18 1.85553 0.00035 0.00000 0.00291 0.00288 1.85841 A19 1.97684 0.00099 0.00000 0.00369 0.00366 1.98050 A20 1.91871 -0.00052 0.00000 0.00002 -0.00006 1.91864 A21 1.90848 -0.00034 0.00000 -0.00567 -0.00558 1.90290 A22 1.92176 -0.00029 0.00000 0.00058 0.00061 1.92238 A23 1.87911 -0.00025 0.00000 -0.00192 -0.00194 1.87717 A24 1.85449 0.00038 0.00000 0.00318 0.00317 1.85766 A25 2.09616 -0.00070 0.00000 -0.00922 -0.00928 2.08688 A26 2.09318 0.00037 0.00000 -0.00148 -0.00140 2.09178 A27 1.70420 -0.00033 0.00000 0.00238 0.00218 1.70638 A28 2.01685 0.00028 0.00000 0.01674 0.01663 2.03348 A29 1.65276 0.00043 0.00000 0.00188 0.00202 1.65478 A30 1.72200 0.00002 0.00000 -0.01901 -0.01889 1.70311 A31 1.85927 0.00075 0.00000 0.01736 0.01695 1.87621 A32 1.51612 0.00002 0.00000 0.00411 0.00447 1.52059 A33 1.78384 -0.00098 0.00000 -0.02317 -0.02287 1.76097 A34 2.22120 -0.00101 0.00000 -0.01312 -0.01297 2.20824 A35 1.86515 0.00114 0.00000 0.00673 0.00661 1.87176 A36 2.09386 -0.00013 0.00000 0.00594 0.00590 2.09977 A37 1.89463 -0.00155 0.00000 -0.01367 -0.01428 1.88035 A38 1.69677 0.00118 0.00000 0.02599 0.02635 1.72312 A39 1.56451 0.00051 0.00000 -0.00675 -0.00673 1.55778 A40 1.86401 0.00140 0.00000 0.00344 0.00330 1.86731 A41 2.20697 -0.00077 0.00000 -0.00575 -0.00562 2.20135 A42 2.10577 -0.00072 0.00000 0.00114 0.00117 2.10694 A43 1.90177 -0.00027 0.00000 0.00174 0.00134 1.90311 A44 2.35353 -0.00015 0.00000 -0.00279 -0.00277 2.35077 A45 2.02762 0.00042 0.00000 0.00165 0.00167 2.02930 A46 1.88529 -0.00104 0.00000 -0.00188 -0.00246 1.88283 A47 1.90626 -0.00120 0.00000 -0.00617 -0.00665 1.89961 A48 2.34384 0.00088 0.00000 0.01428 0.01449 2.35833 A49 2.03306 0.00032 0.00000 -0.00803 -0.00782 2.02524 D1 -0.00298 0.00024 0.00000 -0.00112 -0.00106 -0.00404 D2 3.01026 -0.00007 0.00000 -0.03909 -0.03905 2.97121 D3 -2.91354 -0.00079 0.00000 -0.05102 -0.05103 -2.96457 D4 0.09970 -0.00110 0.00000 -0.08899 -0.08902 0.01068 D5 0.57708 0.00016 0.00000 0.02056 0.02059 0.59767 D6 -2.99408 0.00008 0.00000 0.04062 0.04057 -2.95350 D7 -1.16788 0.00001 0.00000 0.01908 0.01911 -1.14877 D8 -2.79699 0.00107 0.00000 0.07111 0.07114 -2.72585 D9 -0.08496 0.00099 0.00000 0.09116 0.09112 0.00616 D10 1.74123 0.00092 0.00000 0.06962 0.06965 1.81089 D11 -0.54697 0.00016 0.00000 -0.02910 -0.02889 -0.57586 D12 2.92874 0.00076 0.00000 0.00472 0.00462 2.93335 D13 1.15218 0.00039 0.00000 -0.00372 -0.00387 1.14831 D14 2.72367 0.00047 0.00000 0.00906 0.00927 2.73295 D15 -0.08381 0.00108 0.00000 0.04288 0.04278 -0.04103 D16 -1.86037 0.00071 0.00000 0.03444 0.03430 -1.82607 D17 0.49501 0.00082 0.00000 0.04371 0.04372 0.53873 D18 2.65065 0.00086 0.00000 0.04899 0.04891 2.69956 D19 -1.62401 0.00135 0.00000 0.05564 0.05558 -1.56843 D20 -2.96501 -0.00003 0.00000 0.00882 0.00887 -2.95614 D21 -0.80937 0.00002 0.00000 0.01411 0.01406 -0.79531 D22 1.19916 0.00050 0.00000 0.02076 0.02073 1.21988 D23 -1.18931 -0.00127 0.00000 -0.00409 -0.00385 -1.19316 D24 0.96632 -0.00123 0.00000 0.00119 0.00134 0.96766 D25 2.97485 -0.00074 0.00000 0.00784 0.00801 2.98286 D26 -1.09848 -0.00076 0.00000 0.04233 0.04260 -1.05588 D27 2.94986 0.00018 0.00000 0.05198 0.05190 3.00175 D28 0.85544 0.00037 0.00000 0.04642 0.04627 0.90171 D29 1.01724 -0.00065 0.00000 0.03495 0.03542 1.05266 D30 -1.21761 0.00029 0.00000 0.04460 0.04472 -1.17289 D31 2.97115 0.00048 0.00000 0.03905 0.03909 3.01025 D32 3.05969 -0.00028 0.00000 0.04250 0.04281 3.10250 D33 0.82484 0.00065 0.00000 0.05215 0.05211 0.87695 D34 -1.26958 0.00084 0.00000 0.04659 0.04648 -1.22310 D35 0.04982 0.00049 0.00000 -0.02152 -0.02159 0.02823 D36 2.20779 0.00043 0.00000 -0.01810 -0.01819 2.18960 D37 -2.04577 0.00040 0.00000 -0.01753 -0.01761 -2.06339 D38 -2.10165 -0.00021 0.00000 -0.03183 -0.03181 -2.13346 D39 0.05631 -0.00027 0.00000 -0.02841 -0.02840 0.02791 D40 2.08593 -0.00030 0.00000 -0.02784 -0.02783 2.05811 D41 2.14931 0.00028 0.00000 -0.02983 -0.02982 2.11949 D42 -1.97591 0.00022 0.00000 -0.02640 -0.02641 -2.00233 D43 0.05371 0.00018 0.00000 -0.02583 -0.02584 0.02787 D44 -0.57787 -0.00020 0.00000 -0.00643 -0.00646 -0.58433 D45 2.97532 -0.00016 0.00000 -0.02168 -0.02180 2.95353 D46 1.19621 -0.00046 0.00000 -0.00436 -0.00458 1.19163 D47 -2.73415 -0.00002 0.00000 -0.00956 -0.00951 -2.74366 D48 0.81904 0.00002 0.00000 -0.02481 -0.02484 0.79419 D49 -0.96008 -0.00028 0.00000 -0.00749 -0.00763 -0.96770 D50 1.53439 -0.00018 0.00000 -0.01257 -0.01252 1.52187 D51 -1.19561 -0.00014 0.00000 -0.02782 -0.02785 -1.22346 D52 -2.97472 -0.00044 0.00000 -0.01050 -0.01064 -2.98536 D53 0.91687 0.00057 0.00000 0.03439 0.03392 0.95079 D54 -1.01131 -0.00103 0.00000 0.02367 0.02362 -0.98770 D55 -3.12090 -0.00045 0.00000 0.02172 0.02157 -3.09933 D56 -1.19932 0.00126 0.00000 0.04302 0.04263 -1.15669 D57 -3.12750 -0.00034 0.00000 0.03230 0.03232 -3.09518 D58 1.04610 0.00023 0.00000 0.03034 0.03027 1.07637 D59 3.04588 0.00087 0.00000 0.02866 0.02834 3.07422 D60 1.11771 -0.00072 0.00000 0.01794 0.01803 1.13573 D61 -0.99189 -0.00015 0.00000 0.01599 0.01598 -0.97590 D62 0.10752 -0.00167 0.00000 -0.04880 -0.04886 0.05866 D63 1.92045 -0.00036 0.00000 -0.02348 -0.02353 1.89693 D64 -1.70531 -0.00064 0.00000 -0.02512 -0.02511 -1.73042 D65 1.83309 -0.00145 0.00000 -0.03468 -0.03482 1.79826 D66 -2.63716 -0.00015 0.00000 -0.00936 -0.00949 -2.64665 D67 0.02026 -0.00042 0.00000 -0.01099 -0.01108 0.00919 D68 -1.78945 -0.00135 0.00000 -0.03283 -0.03303 -1.82248 D69 0.02348 -0.00004 0.00000 -0.00751 -0.00770 0.01579 D70 2.68091 -0.00032 0.00000 -0.00915 -0.00928 2.67163 D71 -2.00545 -0.00036 0.00000 0.02794 0.02832 -1.97713 D72 1.12804 0.00004 0.00000 0.04073 0.04114 1.16919 D73 -0.05594 0.00047 0.00000 0.03991 0.03980 -0.01613 D74 3.07756 0.00087 0.00000 0.05270 0.05262 3.13018 D75 2.64670 0.00023 0.00000 0.03528 0.03521 2.68191 D76 -0.50299 0.00063 0.00000 0.04807 0.04803 -0.45496 D77 1.96909 -0.00110 0.00000 -0.03015 -0.03067 1.93843 D78 -1.14642 -0.00140 0.00000 -0.06065 -0.06094 -1.20736 D79 0.01575 -0.00023 0.00000 -0.02611 -0.02624 -0.01049 D80 -3.09976 -0.00054 0.00000 -0.05661 -0.05651 3.12691 D81 -2.67556 0.00009 0.00000 -0.02223 -0.02243 -2.69799 D82 0.49211 -0.00022 0.00000 -0.05273 -0.05271 0.43941 D83 -0.05095 0.00059 0.00000 0.05142 0.05129 0.00035 D84 3.07004 0.00083 0.00000 0.07544 0.07522 -3.13792 D85 0.06578 -0.00066 0.00000 -0.05651 -0.05630 0.00948 D86 -3.06934 -0.00098 0.00000 -0.06686 -0.06648 -3.13582 Item Value Threshold Converged? Maximum Force 0.009040 0.000450 NO RMS Force 0.001441 0.000300 NO Maximum Displacement 0.230414 0.001800 NO RMS Displacement 0.035685 0.001200 NO Predicted change in Energy=-1.487516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586640 0.711158 -1.081230 2 6 0 1.689593 -0.683181 -1.053881 3 6 0 1.594343 -1.327021 0.176716 4 6 0 2.109164 -0.662299 1.407245 5 6 0 2.014420 0.856322 1.371952 6 6 0 1.388834 1.383052 0.126849 7 1 0 1.473516 -2.421142 0.225661 8 1 0 1.684474 -1.258438 -1.992356 9 1 0 1.489725 1.241049 -2.041273 10 1 0 1.571606 -1.057526 2.310136 11 1 0 3.189292 -0.959461 1.523018 12 1 0 1.454694 1.225739 2.271886 13 1 0 3.051043 1.290531 1.441119 14 1 0 1.127112 2.453946 0.122662 15 6 0 -0.488311 -0.787571 0.536584 16 6 0 -0.562121 0.617083 0.568077 17 6 0 -1.259722 1.044400 -0.677195 18 8 0 -1.580169 -0.096814 -1.439368 19 1 0 -0.454984 -1.456396 1.399726 20 1 0 -0.588619 1.241116 1.465158 21 6 0 -1.117964 -1.233727 -0.734688 22 8 0 -1.314894 -2.312277 -1.270037 23 8 0 -1.596407 2.119931 -1.146871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398402 0.000000 3 C 2.395133 1.392111 0.000000 4 C 2.889970 2.496722 1.490335 0.000000 5 C 2.494428 2.891410 2.524291 1.521983 0.000000 6 C 1.396433 2.398729 2.718312 2.518284 1.489659 7 H 3.395889 2.168969 1.101859 2.212175 3.514019 8 H 2.172333 1.100764 2.172027 3.477504 3.987436 9 H 1.100845 2.171992 3.394909 3.987320 3.474684 10 H 3.824897 3.386837 2.150495 1.122669 2.176944 11 H 3.484476 2.994301 2.119314 1.126226 2.167998 12 H 3.394937 3.841859 3.305424 2.177298 1.122338 13 H 2.973617 3.460363 3.251503 2.168370 1.126015 14 H 2.167449 3.397382 3.810110 3.510778 2.213695 15 C 3.028024 2.698840 2.181274 2.742375 3.108678 16 C 2.710394 3.064580 2.929683 3.078439 2.709615 17 C 2.894144 3.438733 3.807688 4.313596 3.867090 18 O 3.287820 3.344214 3.768642 4.694055 4.661872 19 H 3.875779 3.349218 2.390028 2.684307 3.383400 20 H 3.390678 3.903681 3.608425 3.302177 2.632976 21 C 3.349261 2.878777 2.862860 3.915197 4.314866 22 O 4.194723 3.424561 3.395214 4.649133 5.301363 23 O 3.481485 4.320170 4.879984 5.291084 4.580311 6 7 8 9 10 6 C 0.000000 7 H 3.806419 0.000000 8 H 3.399398 2.513163 0.000000 9 H 2.175109 4.307075 2.507540 0.000000 10 H 3.279721 2.492810 4.308659 4.921881 0.000000 11 H 3.267768 2.600679 3.835586 4.520502 1.801688 12 H 2.151806 4.181762 4.940415 4.313329 2.286576 13 H 2.121038 4.212178 4.489266 3.816703 2.908143 14 H 1.102420 4.888464 4.308799 2.507035 4.160895 15 C 2.898820 2.571768 3.367231 3.830571 2.731596 16 C 2.141872 3.673129 3.888519 3.377590 3.223643 17 C 2.788552 4.505077 3.962449 3.075523 4.621543 18 O 3.668517 4.183277 3.508996 3.402414 4.991536 19 H 3.616953 2.455254 4.015307 4.785247 2.257213 20 H 2.391973 4.381881 4.834162 4.076098 3.265626 21 C 3.724757 3.007988 3.071807 3.825143 4.066422 22 O 4.787159 3.166101 3.260142 4.592039 4.766961 23 O 3.328215 5.650629 4.784600 3.331156 5.664224 11 12 13 14 15 11 H 0.000000 12 H 2.888726 0.000000 13 H 2.255723 1.800750 0.000000 14 H 4.226693 2.496991 2.606410 0.000000 15 C 3.811477 3.292409 4.202822 3.645319 0.000000 16 C 4.179773 2.709423 3.777657 2.534949 1.406944 17 C 5.352581 4.012234 4.809421 2.885059 2.329045 18 O 5.680461 4.973223 5.627615 4.034313 2.360865 19 H 3.680067 3.406081 4.454161 4.407346 1.092453 20 H 4.372470 2.196856 3.640076 2.493388 2.233356 21 C 4.870822 4.659081 5.337287 4.401629 1.487162 22 O 5.469822 5.721311 6.276304 5.533524 2.504366 23 O 6.286006 4.668693 5.383715 3.023381 3.537720 16 17 18 19 20 16 C 0.000000 17 C 1.489949 0.000000 18 O 2.361335 1.409242 0.000000 19 H 2.236613 3.348908 3.342897 0.000000 20 H 1.093103 2.253609 3.348059 2.701613 0.000000 21 C 2.330591 2.283257 1.415194 2.246074 3.353263 22 O 3.539277 3.409074 2.237704 2.932509 4.542617 23 O 2.503866 1.220950 2.236018 4.536311 2.934390 21 22 23 21 C 0.000000 22 O 1.220103 0.000000 23 O 3.412597 4.442847 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810736 -0.627250 -1.461562 2 6 0 -0.869209 0.768788 -1.405123 3 6 0 -1.358791 1.361502 -0.244532 4 6 0 -2.424447 0.683060 0.546160 5 6 0 -2.373323 -0.836231 0.471524 6 6 0 -1.241994 -1.352299 -0.348752 7 1 0 -1.241452 2.444577 -0.079379 8 1 0 -0.393491 1.376248 -2.190214 9 1 0 -0.279799 -1.126866 -2.286395 10 1 0 -2.376757 1.014528 1.617720 11 1 0 -3.416232 1.036409 0.146294 12 1 0 -2.329393 -1.268837 1.506205 13 1 0 -3.328062 -1.213391 0.008779 14 1 0 -1.045314 -2.435422 -0.289675 15 6 0 0.273304 0.692650 1.038768 16 6 0 0.277550 -0.714152 1.019228 17 6 0 1.475196 -1.135092 0.239226 18 8 0 2.160086 0.012892 -0.206892 19 1 0 -0.150756 1.330784 1.817492 20 1 0 -0.152092 -1.370574 1.780406 21 6 0 1.452105 1.147995 0.254714 22 8 0 1.917435 2.232269 -0.055881 23 8 0 1.961906 -2.210321 -0.073370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569702 0.8610808 0.6520797 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7849484943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.005320 -0.003639 0.002618 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512705063005E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000930042 0.000595144 0.002147708 2 6 0.000285430 0.000860132 0.000280268 3 6 -0.000954974 0.001857523 -0.000348124 4 6 0.000028868 -0.001412218 0.000324534 5 6 0.000595105 0.000285315 0.000397988 6 6 0.001600479 -0.001006983 -0.003475075 7 1 0.000637092 -0.000053672 -0.000372251 8 1 -0.000112000 0.000030238 0.000079358 9 1 0.000386994 0.000013440 0.000253177 10 1 -0.000009059 -0.000077513 -0.000046640 11 1 0.000002532 -0.000130883 0.000086524 12 1 0.000138053 0.000087509 0.000174529 13 1 0.000073133 0.000147063 -0.000030136 14 1 0.000379603 0.000152773 0.000044225 15 6 0.000460658 -0.001866664 0.001359739 16 6 -0.000975229 -0.000071245 -0.001187471 17 6 -0.000804972 -0.001035823 -0.001133182 18 8 0.002042430 -0.002142632 0.002627766 19 1 -0.000185910 0.000238528 0.000575196 20 1 -0.000741664 -0.000006393 0.000039784 21 6 -0.001636937 0.004125599 -0.002411968 22 8 -0.000327593 -0.000004857 0.000228183 23 8 0.000048002 -0.000584379 0.000385867 ------------------------------------------------------------------- Cartesian Forces: Max 0.004125599 RMS 0.001105703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003852940 RMS 0.000506220 Search for a saddle point. Step number 112 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 103 104 105 106 107 110 111 112 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03335 0.00052 0.00579 0.00748 0.00961 Eigenvalues --- 0.01034 0.01443 0.01721 0.02061 0.02211 Eigenvalues --- 0.03011 0.03072 0.03241 0.03576 0.03705 Eigenvalues --- 0.03885 0.03918 0.04123 0.04426 0.04597 Eigenvalues --- 0.04885 0.05007 0.05284 0.05616 0.06341 Eigenvalues --- 0.06696 0.06792 0.06927 0.07635 0.08916 Eigenvalues --- 0.09627 0.09711 0.10158 0.11277 0.12979 Eigenvalues --- 0.14126 0.14820 0.16316 0.21051 0.23221 Eigenvalues --- 0.25954 0.29244 0.30374 0.32902 0.34801 Eigenvalues --- 0.36103 0.37853 0.38591 0.39608 0.39675 Eigenvalues --- 0.39703 0.40236 0.40324 0.40749 0.41797 Eigenvalues --- 0.43668 0.44424 0.46359 0.52819 0.58723 Eigenvalues --- 0.64045 0.93260 0.94866 Eigenvectors required to have negative eigenvalues: R8 R16 D70 D14 D11 1 -0.51365 -0.36650 -0.18699 -0.18212 -0.17402 D44 D81 D50 D82 D66 1 -0.15768 0.15713 -0.15617 0.15540 0.15202 RFO step: Lambda0=5.431339976D-06 Lambda=-1.11022743D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08349150 RMS(Int)= 0.00262589 Iteration 2 RMS(Cart)= 0.00337724 RMS(Int)= 0.00083126 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00083126 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64260 -0.00095 0.00000 -0.00683 -0.00606 2.63654 R2 2.63888 -0.00281 0.00000 -0.02259 -0.02238 2.61649 R3 2.08030 -0.00025 0.00000 -0.00109 -0.00109 2.07921 R4 2.63071 -0.00043 0.00000 0.00346 0.00399 2.63469 R5 2.08014 -0.00008 0.00000 -0.00034 -0.00034 2.07980 R6 2.81633 -0.00028 0.00000 0.00038 0.00021 2.81654 R7 2.08221 -0.00003 0.00000 0.00162 0.00162 2.08383 R8 4.12201 0.00020 0.00000 -0.08895 -0.08896 4.03305 R9 2.87613 0.00063 0.00000 0.00548 0.00507 2.88120 R10 2.12154 -0.00001 0.00000 -0.00174 -0.00174 2.11979 R11 2.12826 0.00005 0.00000 -0.00046 -0.00046 2.12780 R12 2.81505 0.00097 0.00000 0.00597 0.00580 2.82085 R13 2.12091 0.00010 0.00000 0.00096 0.00096 2.12187 R14 2.12786 0.00012 0.00000 -0.00024 -0.00024 2.12762 R15 2.08327 0.00006 0.00000 -0.00057 -0.00057 2.08270 R16 4.04755 0.00185 0.00000 0.06039 0.06019 4.10774 R17 2.65874 -0.00014 0.00000 0.00957 0.00902 2.66776 R18 2.06444 0.00030 0.00000 0.00113 0.00113 2.06557 R19 2.81033 0.00033 0.00000 0.01255 0.01250 2.82283 R20 2.81560 -0.00024 0.00000 -0.00163 -0.00169 2.81391 R21 2.06566 0.00005 0.00000 -0.00022 -0.00022 2.06544 R22 2.66308 -0.00145 0.00000 -0.00222 -0.00206 2.66102 R23 2.30726 -0.00068 0.00000 -0.00265 -0.00265 2.30461 R24 2.67433 -0.00385 0.00000 -0.04644 -0.04629 2.62804 R25 2.30566 -0.00004 0.00000 0.00409 0.00409 2.30975 A1 2.06379 0.00037 0.00000 -0.00311 -0.00390 2.05989 A2 2.09843 -0.00010 0.00000 0.00611 0.00614 2.10457 A3 2.10644 -0.00024 0.00000 0.00259 0.00271 2.10915 A4 2.06394 0.00016 0.00000 -0.00154 -0.00187 2.06208 A5 2.09909 -0.00005 0.00000 0.00092 0.00088 2.09997 A6 2.10788 -0.00010 0.00000 -0.00211 -0.00199 2.10589 A7 2.09435 0.00005 0.00000 -0.00961 -0.01070 2.08365 A8 2.10135 0.00002 0.00000 -0.00805 -0.00885 2.09250 A9 1.66774 0.00004 0.00000 0.05222 0.05169 1.71943 A10 2.03096 -0.00022 0.00000 -0.00529 -0.00570 2.02525 A11 1.65419 0.00055 0.00000 0.00820 0.00754 1.66173 A12 1.70474 -0.00019 0.00000 0.00273 0.00404 1.70878 A13 1.98710 -0.00052 0.00000 -0.01222 -0.01383 1.97327 A14 1.91943 0.00004 0.00000 0.00578 0.00642 1.92585 A15 1.87391 0.00019 0.00000 0.00120 0.00154 1.87545 A16 1.91783 0.00046 0.00000 0.00378 0.00381 1.92164 A17 1.90219 -0.00004 0.00000 0.00185 0.00277 1.90496 A18 1.85841 -0.00012 0.00000 0.00028 0.00002 1.85843 A19 1.98050 -0.00031 0.00000 0.00023 -0.00120 1.97930 A20 1.91864 0.00008 0.00000 0.00059 0.00066 1.91930 A21 1.90290 0.00017 0.00000 0.00304 0.00383 1.90673 A22 1.92238 0.00025 0.00000 -0.00198 -0.00161 1.92077 A23 1.87717 -0.00006 0.00000 -0.00022 0.00029 1.87746 A24 1.85766 -0.00011 0.00000 -0.00174 -0.00196 1.85570 A25 2.08688 0.00020 0.00000 0.01841 0.01817 2.10505 A26 2.09178 -0.00018 0.00000 0.00332 0.00335 2.09513 A27 1.70638 -0.00010 0.00000 -0.02674 -0.02774 1.67864 A28 2.03348 -0.00008 0.00000 -0.00928 -0.00947 2.02401 A29 1.65478 0.00006 0.00000 -0.00448 -0.00487 1.64991 A30 1.70311 0.00020 0.00000 0.00048 0.00175 1.70486 A31 1.87621 -0.00026 0.00000 0.00691 0.00255 1.87876 A32 1.52059 0.00020 0.00000 0.05370 0.05537 1.57596 A33 1.76097 0.00051 0.00000 -0.05307 -0.05164 1.70933 A34 2.20824 0.00032 0.00000 -0.00997 -0.01011 2.19813 A35 1.87176 -0.00087 0.00000 -0.01850 -0.01873 1.85303 A36 2.09977 0.00040 0.00000 0.02242 0.02299 2.12276 A37 1.88035 -0.00017 0.00000 -0.00730 -0.01113 1.86922 A38 1.72312 0.00039 0.00000 0.03994 0.04149 1.76461 A39 1.55778 0.00017 0.00000 -0.02154 -0.02007 1.53771 A40 1.86731 -0.00032 0.00000 0.00348 0.00361 1.87092 A41 2.20135 0.00004 0.00000 0.00030 0.00060 2.20195 A42 2.10694 0.00011 0.00000 -0.00712 -0.00727 2.09967 A43 1.90311 -0.00009 0.00000 -0.00537 -0.00577 1.89734 A44 2.35077 -0.00002 0.00000 0.00593 0.00608 2.35685 A45 2.02930 0.00010 0.00000 -0.00060 -0.00043 2.02887 A46 1.88283 0.00062 0.00000 0.00697 0.00673 1.88956 A47 1.89961 0.00066 0.00000 0.01418 0.01372 1.91333 A48 2.35833 -0.00037 0.00000 -0.02567 -0.02554 2.33279 A49 2.02524 -0.00029 0.00000 0.01141 0.01154 2.03678 D1 -0.00404 0.00005 0.00000 -0.00377 -0.00391 -0.00795 D2 2.97121 0.00008 0.00000 -0.02236 -0.02307 2.94814 D3 -2.96457 -0.00012 0.00000 -0.03848 -0.03796 -3.00253 D4 0.01068 -0.00009 0.00000 -0.05707 -0.05712 -0.04644 D5 0.59767 0.00007 0.00000 -0.01245 -0.01236 0.58531 D6 -2.95350 -0.00013 0.00000 0.01962 0.02048 -2.93303 D7 -1.14877 0.00001 0.00000 0.00446 0.00622 -1.14255 D8 -2.72585 0.00025 0.00000 0.02281 0.02215 -2.70370 D9 0.00616 0.00006 0.00000 0.05488 0.05498 0.06114 D10 1.81089 0.00019 0.00000 0.03972 0.04073 1.85162 D11 -0.57586 -0.00030 0.00000 -0.03672 -0.03679 -0.61264 D12 2.93335 0.00019 0.00000 0.03622 0.03551 2.96887 D13 1.14831 0.00038 0.00000 0.00236 0.00069 1.14900 D14 2.73295 -0.00033 0.00000 -0.01834 -0.01784 2.71510 D15 -0.04103 0.00016 0.00000 0.05460 0.05446 0.01343 D16 -1.82607 0.00035 0.00000 0.02074 0.01964 -1.80643 D17 0.53873 -0.00010 0.00000 0.09028 0.09042 0.62915 D18 2.69956 0.00015 0.00000 0.09077 0.09023 2.78979 D19 -1.56843 0.00014 0.00000 0.09477 0.09448 -1.47396 D20 -2.95614 -0.00053 0.00000 0.01967 0.02023 -2.93590 D21 -0.79531 -0.00027 0.00000 0.02016 0.02004 -0.77527 D22 1.21988 -0.00029 0.00000 0.02416 0.02429 1.24417 D23 -1.19316 -0.00049 0.00000 0.02607 0.02765 -1.16551 D24 0.96766 -0.00024 0.00000 0.02657 0.02746 0.99513 D25 2.98286 -0.00025 0.00000 0.03056 0.03171 3.01456 D26 -1.05588 0.00061 0.00000 0.12870 0.12933 -0.92655 D27 3.00175 0.00025 0.00000 0.11880 0.11838 3.12013 D28 0.90171 -0.00023 0.00000 0.08842 0.08884 0.99055 D29 1.05266 0.00076 0.00000 0.12837 0.12892 1.18158 D30 -1.17289 0.00040 0.00000 0.11848 0.11797 -1.05492 D31 3.01025 -0.00008 0.00000 0.08810 0.08843 3.09868 D32 3.10250 0.00062 0.00000 0.12502 0.12527 -3.05541 D33 0.87695 0.00025 0.00000 0.11512 0.11432 0.99127 D34 -1.22310 -0.00022 0.00000 0.08474 0.08478 -1.13832 D35 0.02823 -0.00008 0.00000 -0.10495 -0.10475 -0.07652 D36 2.18960 0.00007 0.00000 -0.10693 -0.10723 2.08237 D37 -2.06339 0.00008 0.00000 -0.10694 -0.10702 -2.17040 D38 -2.13346 -0.00011 0.00000 -0.10654 -0.10600 -2.23946 D39 0.02791 0.00005 0.00000 -0.10852 -0.10848 -0.08058 D40 2.05811 0.00005 0.00000 -0.10854 -0.10827 1.94984 D41 2.11949 -0.00021 0.00000 -0.11006 -0.10979 2.00970 D42 -2.00233 -0.00005 0.00000 -0.11204 -0.11227 -2.11460 D43 0.02787 -0.00004 0.00000 -0.11206 -0.11206 -0.08419 D44 -0.58433 -0.00004 0.00000 0.06909 0.06918 -0.51515 D45 2.95353 0.00017 0.00000 0.03545 0.03502 2.98854 D46 1.19163 -0.00008 0.00000 0.03895 0.03725 1.22888 D47 -2.74366 -0.00010 0.00000 0.06967 0.07043 -2.67323 D48 0.79419 0.00011 0.00000 0.03603 0.03626 0.83046 D49 -0.96770 -0.00014 0.00000 0.03953 0.03849 -0.92921 D50 1.52187 -0.00007 0.00000 0.07290 0.07344 1.59531 D51 -1.22346 0.00014 0.00000 0.03926 0.03928 -1.18419 D52 -2.98536 -0.00010 0.00000 0.04276 0.04151 -2.94385 D53 0.95079 0.00019 0.00000 0.12723 0.12663 1.07742 D54 -0.98770 0.00043 0.00000 0.10949 0.10929 -0.87841 D55 -3.09933 0.00026 0.00000 0.11733 0.11730 -2.98203 D56 -1.15669 0.00000 0.00000 0.11408 0.11370 -1.04300 D57 -3.09518 0.00023 0.00000 0.09635 0.09636 -2.99883 D58 1.07637 0.00007 0.00000 0.10419 0.10437 1.18074 D59 3.07422 0.00004 0.00000 0.12436 0.12403 -3.08493 D60 1.13573 0.00027 0.00000 0.10662 0.10669 1.24243 D61 -0.97590 0.00011 0.00000 0.11446 0.11470 -0.86120 D62 0.05866 -0.00014 0.00000 -0.14188 -0.14158 -0.08292 D63 1.89693 0.00010 0.00000 -0.09845 -0.09791 1.79901 D64 -1.73042 -0.00025 0.00000 -0.10737 -0.10627 -1.83669 D65 1.79826 0.00005 0.00000 -0.06978 -0.07079 1.72748 D66 -2.64665 0.00029 0.00000 -0.02636 -0.02713 -2.67378 D67 0.00919 -0.00006 0.00000 -0.03527 -0.03548 -0.02629 D68 -1.82248 -0.00023 0.00000 -0.07678 -0.07680 -1.89929 D69 0.01579 0.00002 0.00000 -0.03335 -0.03314 -0.01736 D70 2.67163 -0.00034 0.00000 -0.04227 -0.04150 2.63013 D71 -1.97713 0.00043 0.00000 0.06858 0.07055 -1.90658 D72 1.16919 0.00050 0.00000 0.09143 0.09291 1.26209 D73 -0.01613 0.00006 0.00000 0.04795 0.04764 0.03150 D74 3.13018 0.00013 0.00000 0.07080 0.07000 -3.08301 D75 2.68191 -0.00020 0.00000 0.03181 0.03178 2.71370 D76 -0.45496 -0.00012 0.00000 0.05467 0.05415 -0.40081 D77 1.93843 -0.00022 0.00000 0.01658 0.01443 1.95285 D78 -1.20736 -0.00025 0.00000 0.00216 0.00013 -1.20723 D79 -0.01049 -0.00010 0.00000 0.00794 0.00881 -0.00168 D80 3.12691 -0.00013 0.00000 -0.00648 -0.00549 3.12142 D81 -2.69799 0.00024 0.00000 0.01401 0.01418 -2.68381 D82 0.43941 0.00021 0.00000 -0.00041 -0.00011 0.43929 D83 0.00035 0.00014 0.00000 0.02205 0.02127 0.02162 D84 -3.13792 0.00016 0.00000 0.03346 0.03251 -3.10541 D85 0.00948 -0.00011 0.00000 -0.04260 -0.04226 -0.03278 D86 -3.13582 -0.00017 0.00000 -0.06066 -0.06048 3.08688 Item Value Threshold Converged? Maximum Force 0.003853 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.369029 0.001800 NO RMS Displacement 0.083391 0.001200 NO Predicted change in Energy=-8.259885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611517 0.777425 -1.059922 2 6 0 1.659164 -0.616840 -1.078134 3 6 0 1.534446 -1.295099 0.133584 4 6 0 2.118007 -0.699055 1.368745 5 6 0 2.007121 0.821058 1.408226 6 6 0 1.433329 1.406344 0.160651 7 1 0 1.403807 -2.390031 0.139571 8 1 0 1.616069 -1.161805 -2.033352 9 1 0 1.574432 1.348607 -1.999587 10 1 0 1.639376 -1.144333 2.280312 11 1 0 3.204900 -0.991081 1.403715 12 1 0 1.399065 1.138201 2.297311 13 1 0 3.032107 1.264364 1.551452 14 1 0 1.194332 2.481601 0.197618 15 6 0 -0.479349 -0.756678 0.591336 16 6 0 -0.572242 0.650313 0.522827 17 6 0 -1.241757 0.985131 -0.764393 18 8 0 -1.536569 -0.211881 -1.444933 19 1 0 -0.436792 -1.353075 1.506356 20 1 0 -0.637494 1.334499 1.372677 21 6 0 -1.120082 -1.277015 -0.653688 22 8 0 -1.357442 -2.399648 -1.074755 23 8 0 -1.584682 2.017472 -1.315726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395197 0.000000 3 C 2.392854 1.394220 0.000000 4 C 2.887031 2.490886 1.490448 0.000000 5 C 2.500032 2.893200 2.515205 1.524663 0.000000 6 C 1.384589 2.383036 2.703470 2.522098 1.492729 7 H 3.393333 2.166153 1.102714 2.209152 3.504935 8 H 2.169839 1.100584 2.172565 3.469920 3.991131 9 H 1.100270 2.172381 3.397234 3.979203 3.475445 10 H 3.853711 3.399676 2.154572 1.121746 2.181406 11 H 3.425783 2.947698 2.120395 1.125984 2.172221 12 H 3.383239 3.813324 3.258986 2.180509 1.122846 13 H 3.012384 3.512637 3.286972 2.173470 1.125890 14 H 2.158626 3.382890 3.792524 3.513017 2.209887 15 C 3.074386 2.716601 2.134198 2.711815 3.055993 16 C 2.700011 3.024553 2.893833 3.126309 2.732435 17 C 2.876048 3.328677 3.703123 4.321432 3.911828 18 O 3.322259 3.242105 3.618868 4.637892 4.665321 19 H 3.914126 3.408029 2.402841 2.640772 3.272491 20 H 3.359453 3.884435 3.628700 3.424637 2.694230 21 C 3.442003 2.887939 2.768870 3.861281 4.293343 22 O 4.348417 3.504045 3.323120 4.576184 5.278108 23 O 3.437854 4.185521 4.775205 5.319380 4.663943 6 7 8 9 10 6 C 0.000000 7 H 3.796548 0.000000 8 H 3.382666 2.505032 0.000000 9 H 2.165611 4.310745 2.510985 0.000000 10 H 3.322856 2.487977 4.313761 4.953433 0.000000 11 H 3.229755 2.607501 3.790377 4.440161 1.800771 12 H 2.153692 4.135733 4.908335 4.305619 2.295212 13 H 2.123811 4.242567 4.554368 3.839504 2.876240 14 H 1.102118 4.876479 4.292959 2.501172 4.205125 15 C 2.919330 2.533418 3.382882 3.919583 2.737135 16 C 2.173723 3.646278 3.821848 3.385026 3.346754 17 C 2.861680 4.382679 3.792988 3.096569 4.701678 18 O 3.743907 3.987580 3.344804 3.524357 4.983326 19 H 3.594811 2.516185 4.096383 4.861661 2.225546 20 H 2.400516 4.422622 4.786555 4.032987 3.486050 21 C 3.792554 2.870205 3.066474 3.995715 4.029958 22 O 4.878545 3.016484 3.360495 4.847743 4.670461 23 O 3.414902 5.520420 4.568106 3.300765 5.772612 11 12 13 14 15 11 H 0.000000 12 H 2.931449 0.000000 13 H 2.266874 1.799736 0.000000 14 H 4.190057 2.501070 2.586880 0.000000 15 C 3.780025 3.166915 4.163743 3.666425 0.000000 16 C 4.211524 2.696828 3.798218 2.565183 1.411717 17 C 5.327182 4.046159 4.868985 3.016524 2.335202 18 O 5.586007 4.944194 5.659542 4.172605 2.358158 19 H 3.661079 3.194125 4.345835 4.367848 1.093051 20 H 4.491467 2.245229 3.674622 2.460121 2.237973 21 C 4.797930 4.570313 5.344335 4.495378 1.493779 22 O 5.379762 5.611197 6.292065 5.653059 2.499251 23 O 6.275894 4.767588 5.486585 3.198209 3.543241 16 17 18 19 20 16 C 0.000000 17 C 1.489057 0.000000 18 O 2.354863 1.408150 0.000000 19 H 2.235897 3.357302 3.349916 0.000000 20 H 1.092984 2.248168 3.337447 2.698370 0.000000 21 C 2.323555 2.268119 1.390697 2.266817 3.340516 22 O 3.531440 3.400946 2.226082 2.933436 4.522400 23 O 2.504883 1.219546 2.233613 4.543389 2.931063 21 22 23 21 C 0.000000 22 O 1.222269 0.000000 23 O 3.392314 4.429521 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878847 -0.794166 -1.395906 2 6 0 -0.806733 0.597195 -1.470017 3 6 0 -1.229297 1.337410 -0.366671 4 6 0 -2.377831 0.846791 0.446716 5 6 0 -2.414402 -0.672177 0.573193 6 6 0 -1.357383 -1.359359 -0.226014 7 1 0 -1.035605 2.422211 -0.325835 8 1 0 -0.268788 1.082308 -2.298609 9 1 0 -0.437672 -1.420444 -2.185675 10 1 0 -2.364450 1.318196 1.464514 11 1 0 -3.322159 1.198371 -0.055752 12 1 0 -2.334555 -0.969057 1.653132 13 1 0 -3.412065 -1.050610 0.213907 14 1 0 -1.247333 -2.441910 -0.050982 15 6 0 0.269317 0.719173 1.021401 16 6 0 0.277466 -0.692373 1.041845 17 6 0 1.456029 -1.137342 0.247942 18 8 0 2.130905 0.000278 -0.235019 19 1 0 -0.162890 1.369440 1.786326 20 1 0 -0.125650 -1.328250 1.834166 21 6 0 1.466838 1.130672 0.228945 22 8 0 1.961171 2.212397 -0.052921 23 8 0 1.942952 -2.217074 -0.042534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2611236 0.8624190 0.6547367 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2456643653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999450 0.030112 -0.000384 0.013864 Ang= 3.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.507702690400E-01 A.U. after 16 cycles NFock= 15 Conv=0.25D-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 0.002904012 -0.003711078 -0.007662375 2 6 -0.001106346 -0.001466816 -0.002488824 3 6 0.000329306 -0.002620064 0.002036109 4 6 0.000626990 0.002240038 0.000243272 5 6 -0.000415718 -0.000482576 -0.000629834 6 6 -0.003205006 0.004986097 0.010861698 7 1 -0.000263928 -0.000208763 -0.000259469 8 1 0.000789225 -0.000149192 -0.000136902 9 1 -0.000981829 -0.000125297 -0.000588014 10 1 -0.000161206 0.000167828 0.000071266 11 1 0.000049296 0.000108963 0.000136229 12 1 -0.000037764 -0.000095111 -0.000364774 13 1 -0.000019187 -0.000308586 -0.000256159 14 1 0.000514433 0.000667890 0.000070021 15 6 0.000730248 0.003885152 -0.004673783 16 6 0.002029721 0.001192558 0.002341849 17 6 0.001202215 0.001946062 0.003870601 18 8 -0.005378624 0.007625669 -0.010004591 19 1 -0.000982547 -0.000325821 -0.000921019 20 1 0.000016070 -0.000192832 -0.000014356 21 6 0.002708438 -0.014208920 0.009930963 22 8 0.000754839 0.000079699 -0.000742582 23 8 -0.000102639 0.000995098 -0.000819327 ------------------------------------------------------------------- Cartesian Forces: Max 0.014208920 RMS 0.003474055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012922319 RMS 0.001500000 Search for a saddle point. Step number 113 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 103 106 107 109 110 112 113 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03508 0.00161 0.00533 0.00696 0.00954 Eigenvalues --- 0.00976 0.01419 0.01732 0.02047 0.02227 Eigenvalues --- 0.03009 0.03068 0.03220 0.03594 0.03712 Eigenvalues --- 0.03885 0.03925 0.04133 0.04399 0.04589 Eigenvalues --- 0.04911 0.05005 0.05260 0.05616 0.06318 Eigenvalues --- 0.06680 0.06793 0.06916 0.07643 0.08993 Eigenvalues --- 0.09674 0.09752 0.10231 0.11350 0.12947 Eigenvalues --- 0.13984 0.14907 0.16383 0.21041 0.23093 Eigenvalues --- 0.26143 0.29237 0.30335 0.33190 0.34779 Eigenvalues --- 0.36136 0.37875 0.38655 0.39608 0.39676 Eigenvalues --- 0.39694 0.40239 0.40400 0.40769 0.41819 Eigenvalues --- 0.43784 0.44425 0.46358 0.52928 0.58687 Eigenvalues --- 0.64029 0.93259 0.94884 Eigenvectors required to have negative eigenvalues: R8 R16 D70 D14 D11 1 -0.54256 -0.34026 -0.18632 -0.17562 -0.17416 D44 D50 D81 D66 D82 1 -0.15362 -0.15325 0.14990 0.14884 0.14672 RFO step: Lambda0=9.269230289D-05 Lambda=-1.48235809D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02421185 RMS(Int)= 0.00028483 Iteration 2 RMS(Cart)= 0.00031478 RMS(Int)= 0.00008151 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63654 0.00148 0.00000 0.00529 0.00532 2.64186 R2 2.61649 0.00996 0.00000 0.01689 0.01688 2.63337 R3 2.07921 0.00047 0.00000 0.00061 0.00061 2.07982 R4 2.63469 0.00216 0.00000 -0.00130 -0.00126 2.63344 R5 2.07980 0.00016 0.00000 0.00012 0.00012 2.07993 R6 2.81654 0.00161 0.00000 0.00196 0.00193 2.81847 R7 2.08383 0.00024 0.00000 -0.00058 -0.00058 2.08324 R8 4.03305 0.00036 0.00000 0.04669 0.04673 4.07978 R9 2.88120 -0.00077 0.00000 -0.00271 -0.00274 2.87845 R10 2.11979 0.00006 0.00000 0.00064 0.00064 2.12043 R11 2.12780 0.00002 0.00000 0.00026 0.00026 2.12806 R12 2.82085 -0.00157 0.00000 -0.00390 -0.00391 2.81694 R13 2.12187 -0.00030 0.00000 -0.00044 -0.00044 2.12143 R14 2.12762 -0.00017 0.00000 0.00007 0.00007 2.12769 R15 2.08270 0.00054 0.00000 -0.00037 -0.00037 2.08233 R16 4.10774 -0.00104 0.00000 -0.00686 -0.00690 4.10084 R17 2.66776 0.00147 0.00000 -0.00774 -0.00771 2.66005 R18 2.06557 -0.00063 0.00000 -0.00008 -0.00008 2.06549 R19 2.82283 -0.00030 0.00000 -0.00989 -0.00984 2.81299 R20 2.81391 0.00026 0.00000 -0.00073 -0.00076 2.81315 R21 2.06544 -0.00013 0.00000 -0.00067 -0.00067 2.06477 R22 2.66102 0.00395 0.00000 0.00191 0.00186 2.66288 R23 2.30461 0.00124 0.00000 0.00230 0.00230 2.30690 R24 2.62804 0.01292 0.00000 0.04326 0.04325 2.67129 R25 2.30975 0.00004 0.00000 -0.00432 -0.00432 2.30544 A1 2.05989 -0.00076 0.00000 0.00381 0.00373 2.06362 A2 2.10457 0.00005 0.00000 -0.00418 -0.00419 2.10038 A3 2.10915 0.00067 0.00000 -0.00169 -0.00170 2.10745 A4 2.06208 -0.00060 0.00000 0.00230 0.00228 2.06436 A5 2.09997 0.00038 0.00000 -0.00144 -0.00147 2.09850 A6 2.10589 0.00028 0.00000 0.00099 0.00097 2.10686 A7 2.08365 0.00029 0.00000 0.00304 0.00287 2.08652 A8 2.09250 -0.00062 0.00000 0.00129 0.00124 2.09374 A9 1.71943 0.00021 0.00000 -0.02506 -0.02503 1.69440 A10 2.02525 0.00039 0.00000 0.00455 0.00452 2.02977 A11 1.66173 -0.00071 0.00000 -0.00272 -0.00282 1.65891 A12 1.70878 0.00036 0.00000 0.00772 0.00779 1.71658 A13 1.97327 0.00118 0.00000 0.00702 0.00691 1.98018 A14 1.92585 -0.00011 0.00000 -0.00195 -0.00191 1.92394 A15 1.87545 -0.00042 0.00000 -0.00255 -0.00253 1.87292 A16 1.92164 -0.00090 0.00000 -0.00314 -0.00314 1.91850 A17 1.90496 0.00000 0.00000 -0.00026 -0.00019 1.90477 A18 1.85843 0.00022 0.00000 0.00056 0.00053 1.85896 A19 1.97930 0.00068 0.00000 0.00565 0.00557 1.98487 A20 1.91930 -0.00014 0.00000 -0.00106 -0.00107 1.91822 A21 1.90673 -0.00034 0.00000 -0.00407 -0.00401 1.90271 A22 1.92077 -0.00054 0.00000 -0.00244 -0.00241 1.91835 A23 1.87746 0.00006 0.00000 -0.00051 -0.00048 1.87698 A24 1.85570 0.00025 0.00000 0.00221 0.00220 1.85790 A25 2.10505 -0.00079 0.00000 -0.00846 -0.00844 2.09661 A26 2.09513 0.00067 0.00000 0.00350 0.00350 2.09863 A27 1.67864 -0.00046 0.00000 0.00211 0.00196 1.68060 A28 2.02401 0.00008 0.00000 0.00300 0.00298 2.02699 A29 1.64991 0.00030 0.00000 0.00054 0.00054 1.65045 A30 1.70486 0.00027 0.00000 0.00254 0.00265 1.70751 A31 1.87876 0.00052 0.00000 0.00495 0.00443 1.88319 A32 1.57596 0.00010 0.00000 -0.02742 -0.02725 1.54871 A33 1.70933 -0.00085 0.00000 0.01790 0.01779 1.72712 A34 2.19813 -0.00118 0.00000 0.00355 0.00355 2.20167 A35 1.85303 0.00280 0.00000 0.01772 0.01766 1.87069 A36 2.12276 -0.00165 0.00000 -0.01814 -0.01807 2.10468 A37 1.86922 0.00019 0.00000 0.00369 0.00338 1.87260 A38 1.76461 -0.00012 0.00000 -0.00802 -0.00794 1.75667 A39 1.53771 -0.00018 0.00000 -0.00071 -0.00059 1.53712 A40 1.87092 0.00050 0.00000 -0.00430 -0.00425 1.86667 A41 2.20195 -0.00012 0.00000 0.00366 0.00369 2.20564 A42 2.09967 -0.00036 0.00000 0.00313 0.00308 2.10274 A43 1.89734 0.00122 0.00000 0.00750 0.00743 1.90477 A44 2.35685 -0.00045 0.00000 -0.00569 -0.00567 2.35118 A45 2.02887 -0.00077 0.00000 -0.00173 -0.00170 2.02717 A46 1.88956 -0.00210 0.00000 -0.00708 -0.00714 1.88242 A47 1.91333 -0.00243 0.00000 -0.01336 -0.01333 1.90000 A48 2.33279 0.00160 0.00000 0.02308 0.02302 2.35581 A49 2.03678 0.00084 0.00000 -0.00942 -0.00948 2.02731 D1 -0.00795 -0.00006 0.00000 -0.00220 -0.00223 -0.01018 D2 2.94814 0.00030 0.00000 0.00905 0.00899 2.95713 D3 -3.00253 0.00015 0.00000 0.01357 0.01359 -2.98894 D4 -0.04644 0.00051 0.00000 0.02482 0.02481 -0.02163 D5 0.58531 -0.00012 0.00000 -0.00458 -0.00456 0.58075 D6 -2.93303 -0.00022 0.00000 -0.00994 -0.00987 -2.94290 D7 -1.14255 -0.00003 0.00000 -0.00480 -0.00467 -1.14722 D8 -2.70370 -0.00039 0.00000 -0.02061 -0.02066 -2.72436 D9 0.06114 -0.00049 0.00000 -0.02597 -0.02597 0.03518 D10 1.85162 -0.00030 0.00000 -0.02083 -0.02077 1.83085 D11 -0.61264 0.00049 0.00000 0.02006 0.02006 -0.59259 D12 2.96887 0.00022 0.00000 -0.00366 -0.00366 2.96520 D13 1.14900 -0.00015 0.00000 0.00256 0.00243 1.15144 D14 2.71510 0.00011 0.00000 0.00904 0.00905 2.72416 D15 0.01343 -0.00015 0.00000 -0.01469 -0.01467 -0.00124 D16 -1.80643 -0.00053 0.00000 -0.00846 -0.00857 -1.81501 D17 0.62915 0.00054 0.00000 -0.02963 -0.02960 0.59955 D18 2.78979 0.00014 0.00000 -0.03009 -0.03012 2.75967 D19 -1.47396 0.00010 0.00000 -0.03189 -0.03190 -1.50586 D20 -2.93590 0.00055 0.00000 -0.00758 -0.00751 -2.94342 D21 -0.77527 0.00015 0.00000 -0.00804 -0.00803 -0.78330 D22 1.24417 0.00011 0.00000 -0.00985 -0.00982 1.23435 D23 -1.16551 0.00066 0.00000 0.00061 0.00070 -1.16481 D24 0.99513 0.00026 0.00000 0.00015 0.00019 0.99531 D25 3.01456 0.00022 0.00000 -0.00166 -0.00160 3.01296 D26 -0.92655 -0.00187 0.00000 -0.04139 -0.04143 -0.96798 D27 3.12013 -0.00077 0.00000 -0.03529 -0.03541 3.08472 D28 0.99055 0.00097 0.00000 -0.01397 -0.01391 0.97664 D29 1.18158 -0.00169 0.00000 -0.04377 -0.04373 1.13785 D30 -1.05492 -0.00059 0.00000 -0.03767 -0.03771 -1.09264 D31 3.09868 0.00115 0.00000 -0.01635 -0.01622 3.08246 D32 -3.05541 -0.00137 0.00000 -0.03832 -0.03832 -3.09374 D33 0.99127 -0.00027 0.00000 -0.03222 -0.03230 0.95896 D34 -1.13832 0.00147 0.00000 -0.01090 -0.01081 -1.14912 D35 -0.07652 0.00031 0.00000 0.02505 0.02504 -0.05148 D36 2.08237 0.00000 0.00000 0.02514 0.02511 2.10748 D37 -2.17040 0.00002 0.00000 0.02486 0.02484 -2.14556 D38 -2.23946 0.00028 0.00000 0.02487 0.02491 -2.21455 D39 -0.08058 -0.00003 0.00000 0.02497 0.02497 -0.05560 D40 1.94984 0.00000 0.00000 0.02469 0.02471 1.97454 D41 2.00970 0.00054 0.00000 0.02614 0.02616 2.03586 D42 -2.11460 0.00022 0.00000 0.02624 0.02622 -2.08837 D43 -0.08419 0.00025 0.00000 0.02595 0.02596 -0.05823 D44 -0.51515 0.00010 0.00000 -0.00758 -0.00757 -0.52272 D45 2.98854 0.00007 0.00000 -0.00267 -0.00271 2.98583 D46 1.22888 -0.00040 0.00000 -0.00633 -0.00649 1.22238 D47 -2.67323 0.00020 0.00000 -0.00844 -0.00837 -2.68160 D48 0.83046 0.00017 0.00000 -0.00352 -0.00351 0.82695 D49 -0.92921 -0.00030 0.00000 -0.00718 -0.00729 -0.93650 D50 1.59531 0.00015 0.00000 -0.00951 -0.00945 1.58586 D51 -1.18419 0.00011 0.00000 -0.00459 -0.00459 -1.18878 D52 -2.94385 -0.00035 0.00000 -0.00825 -0.00837 -2.95222 D53 1.07742 -0.00052 0.00000 -0.03879 -0.03881 1.03861 D54 -0.87841 -0.00108 0.00000 -0.03200 -0.03201 -0.91041 D55 -2.98203 -0.00067 0.00000 -0.03443 -0.03443 -3.01647 D56 -1.04300 0.00031 0.00000 -0.03060 -0.03062 -1.07362 D57 -2.99883 -0.00026 0.00000 -0.02381 -0.02382 -3.02265 D58 1.18074 0.00016 0.00000 -0.02625 -0.02625 1.15449 D59 -3.08493 0.00013 0.00000 -0.03417 -0.03419 -3.11912 D60 1.24243 -0.00044 0.00000 -0.02738 -0.02739 1.21504 D61 -0.86120 -0.00003 0.00000 -0.02982 -0.02981 -0.89101 D62 -0.08292 -0.00003 0.00000 0.04219 0.04227 -0.04065 D63 1.79901 0.00013 0.00000 0.03288 0.03295 1.83196 D64 -1.83669 0.00011 0.00000 0.03853 0.03866 -1.79802 D65 1.72748 -0.00006 0.00000 0.01147 0.01136 1.73883 D66 -2.67378 0.00010 0.00000 0.00216 0.00203 -2.67175 D67 -0.02629 0.00007 0.00000 0.00781 0.00775 -0.01854 D68 -1.89929 -0.00040 0.00000 0.01325 0.01329 -1.88599 D69 -0.01736 -0.00024 0.00000 0.00394 0.00397 -0.01339 D70 2.63013 -0.00027 0.00000 0.00959 0.00969 2.63982 D71 -1.90658 -0.00075 0.00000 -0.02782 -0.02781 -1.93439 D72 1.26209 -0.00109 0.00000 -0.04192 -0.04198 1.22011 D73 0.03150 0.00024 0.00000 -0.01137 -0.01135 0.02016 D74 -3.08301 -0.00011 0.00000 -0.02546 -0.02552 -3.10852 D75 2.71370 0.00000 0.00000 -0.00290 -0.00294 2.71075 D76 -0.40081 -0.00034 0.00000 -0.01699 -0.01712 -0.41793 D77 1.95285 0.00038 0.00000 0.00323 0.00315 1.95601 D78 -1.20723 0.00043 0.00000 0.00914 0.00900 -1.19823 D79 -0.00168 0.00004 0.00000 0.00393 0.00409 0.00241 D80 3.12142 0.00009 0.00000 0.00984 0.00994 3.13136 D81 -2.68381 0.00000 0.00000 -0.00167 -0.00160 -2.68541 D82 0.43929 0.00005 0.00000 0.00424 0.00424 0.44354 D83 0.02162 0.00006 0.00000 -0.01130 -0.01138 0.01024 D84 -3.10541 0.00002 0.00000 -0.01589 -0.01594 -3.12134 D85 -0.03278 -0.00014 0.00000 0.01429 0.01423 -0.01855 D86 3.08688 0.00016 0.00000 0.02629 0.02598 3.11286 Item Value Threshold Converged? Maximum Force 0.012922 0.000450 NO RMS Force 0.001500 0.000300 NO Maximum Displacement 0.107904 0.001800 NO RMS Displacement 0.024257 0.001200 NO Predicted change in Energy=-7.291541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.604934 0.757067 -1.065966 2 6 0 1.667810 -0.639522 -1.070702 3 6 0 1.558824 -1.309450 0.146390 4 6 0 2.120329 -0.688411 1.380694 5 6 0 2.008304 0.830552 1.400024 6 6 0 1.424156 1.404752 0.154576 7 1 0 1.436996 -2.404979 0.162873 8 1 0 1.634899 -1.192579 -2.021741 9 1 0 1.542653 1.314031 -2.013183 10 1 0 1.626596 -1.119824 2.291287 11 1 0 3.206772 -0.979187 1.437646 12 1 0 1.408051 1.158252 2.290288 13 1 0 3.035867 1.272625 1.528084 14 1 0 1.183244 2.479664 0.182139 15 6 0 -0.485533 -0.760139 0.570454 16 6 0 -0.572616 0.644328 0.533859 17 6 0 -1.250873 1.004081 -0.741539 18 8 0 -1.562973 -0.174967 -1.447298 19 1 0 -0.440120 -1.380069 1.469506 20 1 0 -0.623475 1.313102 1.396412 21 6 0 -1.125724 -1.272939 -0.671735 22 8 0 -1.351168 -2.380110 -1.131855 23 8 0 -1.585691 2.052196 -1.270322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398011 0.000000 3 C 2.396335 1.393555 0.000000 4 C 2.888110 2.493293 1.491471 0.000000 5 C 2.499842 2.895089 2.520564 1.523211 0.000000 6 C 1.393520 2.395773 2.717553 2.523758 1.490662 7 H 3.396584 2.166062 1.102406 2.212835 3.510783 8 H 2.171525 1.100650 2.172611 3.473672 3.992614 9 H 1.100595 2.172626 3.398039 3.982698 3.478586 10 H 3.846340 3.396375 2.154329 1.122083 2.178077 11 H 3.442169 2.962361 2.119469 1.126123 2.170921 12 H 3.385875 3.820435 3.272397 2.178271 1.122614 13 H 3.007068 3.504507 3.279915 2.169238 1.125927 14 H 2.168624 3.396136 3.807850 3.514450 2.209872 15 C 3.057750 2.710134 2.158927 2.729863 3.072085 16 C 2.704418 3.040131 2.917262 3.121742 2.728748 17 C 2.884772 3.365783 3.746365 4.328211 3.903670 18 O 3.324115 3.285666 3.684089 4.672032 4.676786 19 H 3.895922 3.382963 2.398208 2.653710 3.299462 20 H 3.367237 3.892221 3.633561 3.396287 2.675655 21 C 3.425322 2.892097 2.806681 3.884714 4.305693 22 O 4.311004 3.485343 3.353845 4.607173 5.291958 23 O 3.449524 4.227348 4.816193 5.317274 4.641116 6 7 8 9 10 6 C 0.000000 7 H 3.809762 0.000000 8 H 3.395128 2.506316 0.000000 9 H 2.172890 4.310153 2.508321 0.000000 10 H 3.313609 2.493535 4.313650 4.945620 0.000000 11 H 3.241474 2.605770 3.805743 4.465015 1.801511 12 H 2.149951 4.150102 4.916448 4.308393 2.288535 13 H 2.121696 4.236149 4.543258 3.843432 2.879642 14 H 1.101923 4.891268 4.306558 2.511437 4.195400 15 C 2.916611 2.562760 3.376790 3.884700 2.748040 16 C 2.170069 3.670755 3.844273 3.377912 3.322246 17 C 2.849446 4.434445 3.846026 3.084953 4.689226 18 O 3.739579 4.070064 3.404689 3.490309 5.004310 19 H 3.599971 2.506251 4.065669 4.828942 2.239277 20 H 2.396529 4.426205 4.802339 4.039486 3.432601 21 C 3.788760 2.923289 3.074087 3.951219 4.046999 22 O 4.866468 3.074215 3.334475 4.774685 4.708853 23 O 3.392447 5.572890 4.633076 3.298980 5.750266 11 12 13 14 15 11 H 0.000000 12 H 2.920794 0.000000 13 H 2.260098 1.801061 0.000000 14 H 4.199359 2.498192 2.588575 0.000000 15 C 3.799094 3.197454 4.177253 3.664959 0.000000 16 C 4.211461 2.696702 3.795311 2.564217 1.407640 17 C 5.343483 4.035545 4.857926 2.992566 2.327992 18 O 5.632063 4.957218 5.665487 4.152570 2.361064 19 H 3.668997 3.245379 4.372950 4.380657 1.093010 20 H 4.463976 2.224880 3.661934 2.469728 2.235971 21 C 4.827660 4.593940 5.351442 4.488035 1.488570 22 O 5.416617 5.643081 6.297922 5.636242 2.504293 23 O 6.284113 4.737043 5.458718 3.155848 3.536670 16 17 18 19 20 16 C 0.000000 17 C 1.488656 0.000000 18 O 2.361575 1.409133 0.000000 19 H 2.234093 3.351151 3.349749 0.000000 20 H 1.092631 2.249435 3.344203 2.700395 0.000000 21 C 2.331372 2.281525 1.413586 2.250876 3.349193 22 O 3.539487 3.408102 2.237637 2.932094 4.534478 23 O 2.502696 1.220761 2.234299 4.538660 2.929776 21 22 23 21 C 0.000000 22 O 1.219985 0.000000 23 O 3.409751 4.440666 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861075 -0.744812 -1.417324 2 6 0 -0.826200 0.652328 -1.452259 3 6 0 -1.274246 1.352118 -0.333535 4 6 0 -2.397874 0.800739 0.477592 5 6 0 -2.404461 -0.720782 0.549041 6 6 0 -1.330628 -1.363869 -0.260524 7 1 0 -1.106933 2.439320 -0.260759 8 1 0 -0.305328 1.173463 -2.269902 9 1 0 -0.385969 -1.333005 -2.217081 10 1 0 -2.377004 1.232050 1.513258 11 1 0 -3.357124 1.152199 0.003811 12 1 0 -2.328269 -1.053544 1.618492 13 1 0 -3.392379 -1.101782 0.166196 14 1 0 -1.200617 -2.449022 -0.119900 15 6 0 0.275138 0.704838 1.023448 16 6 0 0.280816 -0.702752 1.033837 17 6 0 1.464801 -1.137885 0.243308 18 8 0 2.151111 0.000202 -0.225087 19 1 0 -0.158103 1.353478 1.789110 20 1 0 -0.131497 -1.346667 1.814359 21 6 0 1.464581 1.143640 0.243371 22 8 0 1.952462 2.222236 -0.051529 23 8 0 1.946191 -2.218420 -0.058299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567471 0.8589504 0.6512632 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6261363282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.009386 -0.000205 -0.003888 Ang= -1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514106150151E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 0.000177814 0.000566675 0.001521124 2 6 -0.000482739 -0.000123190 0.000606554 3 6 0.001966515 0.000710293 -0.000453952 4 6 -0.000586804 0.000131303 -0.000684323 5 6 0.000023848 -0.000028304 0.000000440 6 6 0.000258378 -0.001594347 -0.001072926 7 1 -0.000459939 0.000149478 0.000112955 8 1 0.000303838 -0.000005451 -0.000013014 9 1 -0.000405514 -0.000054061 0.000050420 10 1 -0.000095373 -0.000066173 -0.000046613 11 1 0.000001275 0.000052743 0.000133249 12 1 0.000134357 0.000021908 0.000127143 13 1 0.000036461 0.000066035 -0.000063785 14 1 0.000307097 0.000198547 -0.000419247 15 6 -0.000489941 -0.000433640 0.000327607 16 6 -0.000049770 -0.000643783 -0.000101381 17 6 -0.000801408 -0.000168197 -0.000969610 18 8 0.001197951 -0.002155630 0.002519225 19 1 -0.000229023 0.000038342 0.000046411 20 1 0.000026112 -0.000038956 0.000183147 21 6 -0.001053411 0.003699460 -0.001672824 22 8 0.000125551 -0.000334172 -0.000209223 23 8 0.000094726 0.000011119 0.000078622 ------------------------------------------------------------------- Cartesian Forces: Max 0.003699460 RMS 0.000818489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003136345 RMS 0.000348690 Search for a saddle point. Step number 114 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 103 104 105 106 107 109 110 112 113 114 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03645 -0.00255 0.00510 0.00671 0.00866 Eigenvalues --- 0.01064 0.01355 0.01725 0.02025 0.02227 Eigenvalues --- 0.02978 0.03016 0.03206 0.03584 0.03704 Eigenvalues --- 0.03877 0.03922 0.04124 0.04375 0.04597 Eigenvalues --- 0.04882 0.05009 0.05242 0.05584 0.06322 Eigenvalues --- 0.06677 0.06789 0.06945 0.07619 0.09009 Eigenvalues --- 0.09665 0.09796 0.10246 0.11508 0.12952 Eigenvalues --- 0.14129 0.15031 0.16422 0.21049 0.22776 Eigenvalues --- 0.26364 0.29268 0.30377 0.33614 0.34877 Eigenvalues --- 0.36265 0.37893 0.38763 0.39608 0.39677 Eigenvalues --- 0.39701 0.40239 0.40485 0.40847 0.41847 Eigenvalues --- 0.43891 0.44436 0.46401 0.52981 0.58788 Eigenvalues --- 0.64244 0.93262 0.94901 Eigenvectors required to have negative eigenvalues: R8 R16 D70 D11 D14 1 -0.53170 -0.33874 -0.18912 -0.18053 -0.17857 D17 D81 D44 D66 D64 1 0.16068 0.14638 -0.14549 0.14428 -0.14402 RFO step: Lambda0=1.740051601D-05 Lambda=-2.77526178D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07898816 RMS(Int)= 0.00260201 Iteration 2 RMS(Cart)= 0.00334342 RMS(Int)= 0.00076754 Iteration 3 RMS(Cart)= 0.00000464 RMS(Int)= 0.00076753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64186 -0.00040 0.00000 -0.00848 -0.00749 2.63437 R2 2.63337 -0.00171 0.00000 -0.00673 -0.00605 2.62732 R3 2.07982 -0.00005 0.00000 0.00061 0.00061 2.08043 R4 2.63344 -0.00091 0.00000 -0.00151 -0.00125 2.63218 R5 2.07993 0.00000 0.00000 -0.00012 -0.00012 2.07981 R6 2.81847 -0.00069 0.00000 -0.01031 -0.01029 2.80818 R7 2.08324 -0.00010 0.00000 -0.00082 -0.00082 2.08242 R8 4.07978 0.00066 0.00000 0.00083 0.00059 4.08037 R9 2.87845 -0.00034 0.00000 -0.00351 -0.00377 2.87468 R10 2.12043 0.00003 0.00000 0.00255 0.00255 2.12298 R11 2.12806 -0.00001 0.00000 0.00033 0.00033 2.12839 R12 2.81694 -0.00017 0.00000 -0.00117 -0.00138 2.81556 R13 2.12143 0.00004 0.00000 -0.00028 -0.00028 2.12115 R14 2.12769 0.00005 0.00000 0.00105 0.00105 2.12874 R15 2.08233 0.00012 0.00000 0.00452 0.00452 2.08685 R16 4.10084 0.00042 0.00000 -0.08885 -0.08904 4.01180 R17 2.66005 -0.00061 0.00000 0.00784 0.00685 2.66690 R18 2.06549 0.00001 0.00000 -0.00123 -0.00123 2.06426 R19 2.81299 -0.00015 0.00000 0.00419 0.00406 2.81705 R20 2.81315 0.00029 0.00000 0.00702 0.00702 2.82017 R21 2.06477 0.00012 0.00000 0.00408 0.00408 2.06885 R22 2.66288 -0.00074 0.00000 -0.00366 -0.00343 2.65945 R23 2.30690 -0.00005 0.00000 -0.00188 -0.00188 2.30503 R24 2.67129 -0.00314 0.00000 -0.04991 -0.04975 2.62154 R25 2.30544 0.00036 0.00000 0.00711 0.00711 2.31255 A1 2.06362 0.00022 0.00000 -0.00065 -0.00114 2.06247 A2 2.10038 -0.00008 0.00000 0.00012 -0.00016 2.10021 A3 2.10745 -0.00015 0.00000 -0.00542 -0.00549 2.10196 A4 2.06436 -0.00009 0.00000 -0.00459 -0.00534 2.05902 A5 2.09850 0.00004 0.00000 0.00564 0.00586 2.10436 A6 2.10686 0.00006 0.00000 0.00222 0.00247 2.10933 A7 2.08652 0.00005 0.00000 0.01236 0.01183 2.09834 A8 2.09374 -0.00002 0.00000 -0.00286 -0.00318 2.09056 A9 1.69440 0.00002 0.00000 -0.02561 -0.02649 1.66791 A10 2.02977 0.00004 0.00000 0.00871 0.00851 2.03828 A11 1.65891 0.00000 0.00000 0.00092 0.00065 1.65956 A12 1.71658 -0.00021 0.00000 -0.01954 -0.01865 1.69793 A13 1.98018 0.00005 0.00000 0.00947 0.00803 1.98821 A14 1.92394 -0.00003 0.00000 -0.00939 -0.00896 1.91497 A15 1.87292 0.00001 0.00000 0.00577 0.00621 1.87913 A16 1.91850 0.00008 0.00000 0.00019 0.00041 1.91891 A17 1.90477 -0.00012 0.00000 -0.00336 -0.00276 1.90201 A18 1.85896 0.00000 0.00000 -0.00329 -0.00350 1.85547 A19 1.98487 -0.00030 0.00000 -0.01316 -0.01491 1.96996 A20 1.91822 0.00014 0.00000 0.00378 0.00412 1.92235 A21 1.90271 0.00005 0.00000 0.00143 0.00215 1.90487 A22 1.91835 0.00011 0.00000 0.00946 0.01008 1.92843 A23 1.87698 0.00009 0.00000 0.00158 0.00201 1.87899 A24 1.85790 -0.00008 0.00000 -0.00261 -0.00289 1.85500 A25 2.09661 0.00014 0.00000 -0.00304 -0.00383 2.09278 A26 2.09863 -0.00022 0.00000 -0.02133 -0.02136 2.07727 A27 1.68060 0.00010 0.00000 0.02752 0.02699 1.70759 A28 2.02699 0.00003 0.00000 0.00859 0.00850 2.03549 A29 1.65045 0.00005 0.00000 0.01025 0.00965 1.66011 A30 1.70751 0.00000 0.00000 0.00477 0.00584 1.71334 A31 1.88319 -0.00017 0.00000 -0.01047 -0.01351 1.86968 A32 1.54871 0.00002 0.00000 -0.01258 -0.01148 1.53722 A33 1.72712 0.00029 0.00000 0.07039 0.07249 1.79961 A34 2.20167 0.00017 0.00000 0.00198 0.00217 2.20384 A35 1.87069 -0.00044 0.00000 -0.01665 -0.01698 1.85370 A36 2.10468 0.00024 0.00000 -0.00495 -0.00567 2.09902 A37 1.87260 -0.00010 0.00000 0.01277 0.00982 1.88242 A38 1.75667 0.00021 0.00000 -0.03221 -0.03095 1.72572 A39 1.53712 0.00003 0.00000 0.02530 0.02667 1.56379 A40 1.86667 -0.00017 0.00000 0.00454 0.00472 1.87140 A41 2.20564 0.00007 0.00000 -0.00880 -0.00891 2.19674 A42 2.10274 0.00005 0.00000 -0.00106 -0.00101 2.10174 A43 1.90477 -0.00050 0.00000 -0.01373 -0.01439 1.89038 A44 2.35118 0.00013 0.00000 0.00528 0.00538 2.35657 A45 2.02717 0.00037 0.00000 0.00879 0.00886 2.03603 A46 1.88242 0.00059 0.00000 0.01356 0.01290 1.89532 A47 1.90000 0.00052 0.00000 0.01363 0.01287 1.91287 A48 2.35581 -0.00029 0.00000 -0.01742 -0.01712 2.33870 A49 2.02731 -0.00023 0.00000 0.00400 0.00428 2.03158 D1 -0.01018 0.00004 0.00000 0.02458 0.02476 0.01458 D2 2.95713 0.00010 0.00000 0.04574 0.04537 3.00250 D3 -2.98894 0.00010 0.00000 0.06600 0.06671 -2.92223 D4 -0.02163 0.00016 0.00000 0.08716 0.08732 0.06569 D5 0.58075 0.00000 0.00000 0.01732 0.01737 0.59812 D6 -2.94290 -0.00015 0.00000 -0.02828 -0.02738 -2.97028 D7 -1.14722 -0.00014 0.00000 -0.01073 -0.00953 -1.15675 D8 -2.72436 -0.00006 0.00000 -0.02373 -0.02411 -2.74846 D9 0.03518 -0.00020 0.00000 -0.06934 -0.06886 -0.03368 D10 1.83085 -0.00020 0.00000 -0.05179 -0.05101 1.77985 D11 -0.59259 0.00003 0.00000 0.00588 0.00577 -0.58681 D12 2.96520 -0.00018 0.00000 -0.04548 -0.04596 2.91924 D13 1.15144 0.00005 0.00000 -0.00555 -0.00692 1.14451 D14 2.72416 -0.00003 0.00000 -0.01574 -0.01525 2.70890 D15 -0.00124 -0.00024 0.00000 -0.06710 -0.06698 -0.06822 D16 -1.81501 -0.00001 0.00000 -0.02717 -0.02795 -1.84296 D17 0.59955 -0.00017 0.00000 -0.07504 -0.07529 0.52426 D18 2.75967 -0.00005 0.00000 -0.07507 -0.07581 2.68387 D19 -1.50586 -0.00005 0.00000 -0.08066 -0.08120 -1.58706 D20 -2.94342 0.00002 0.00000 -0.02825 -0.02782 -2.97123 D21 -0.78330 0.00014 0.00000 -0.02828 -0.02833 -0.81163 D22 1.23435 0.00013 0.00000 -0.03387 -0.03372 1.20063 D23 -1.16481 -0.00020 0.00000 -0.04819 -0.04699 -1.21180 D24 0.99531 -0.00008 0.00000 -0.04822 -0.04751 0.94781 D25 3.01296 -0.00009 0.00000 -0.05381 -0.05290 2.96007 D26 -0.96798 0.00008 0.00000 -0.11237 -0.11146 -1.07944 D27 3.08472 -0.00007 0.00000 -0.10724 -0.10664 2.97809 D28 0.97664 -0.00033 0.00000 -0.10487 -0.10448 0.87216 D29 1.13785 0.00013 0.00000 -0.10406 -0.10377 1.03408 D30 -1.09264 -0.00002 0.00000 -0.09893 -0.09894 -1.19158 D31 3.08246 -0.00028 0.00000 -0.09656 -0.09679 2.98568 D32 -3.09374 0.00014 0.00000 -0.09837 -0.09814 3.09131 D33 0.95896 -0.00001 0.00000 -0.09324 -0.09331 0.86565 D34 -1.14912 -0.00027 0.00000 -0.09088 -0.09115 -1.24028 D35 -0.05148 0.00010 0.00000 0.10790 0.10779 0.05632 D36 2.10748 0.00013 0.00000 0.11364 0.11329 2.22076 D37 -2.14556 0.00014 0.00000 0.11345 0.11337 -2.03219 D38 -2.21455 0.00004 0.00000 0.11317 0.11339 -2.10116 D39 -0.05560 0.00007 0.00000 0.11891 0.11889 0.06329 D40 1.97454 0.00008 0.00000 0.11872 0.11898 2.09352 D41 2.03586 0.00006 0.00000 0.11897 0.11897 2.15482 D42 -2.08837 0.00009 0.00000 0.12472 0.12446 -1.96391 D43 -0.05823 0.00010 0.00000 0.12453 0.12455 0.06632 D44 -0.52272 -0.00003 0.00000 -0.08627 -0.08627 -0.60898 D45 2.98583 0.00016 0.00000 -0.03625 -0.03631 2.94952 D46 1.22238 0.00014 0.00000 -0.04843 -0.04956 1.17283 D47 -2.68160 -0.00008 0.00000 -0.08893 -0.08848 -2.77008 D48 0.82695 0.00012 0.00000 -0.03890 -0.03853 0.78842 D49 -0.93650 0.00009 0.00000 -0.05109 -0.05177 -0.98827 D50 1.58586 -0.00010 0.00000 -0.09165 -0.09148 1.49438 D51 -1.18878 0.00010 0.00000 -0.04163 -0.04153 -1.23031 D52 -2.95222 0.00007 0.00000 -0.05381 -0.05478 -3.00700 D53 1.03861 -0.00003 0.00000 -0.10451 -0.10500 0.93361 D54 -0.91041 0.00011 0.00000 -0.10046 -0.10057 -1.01098 D55 -3.01647 0.00004 0.00000 -0.10208 -0.10213 -3.11860 D56 -1.07362 -0.00019 0.00000 -0.10761 -0.10766 -1.18128 D57 -3.02265 -0.00006 0.00000 -0.10356 -0.10323 -3.12587 D58 1.15449 -0.00012 0.00000 -0.10518 -0.10479 1.04970 D59 -3.11912 -0.00023 0.00000 -0.11916 -0.11931 3.04476 D60 1.21504 -0.00010 0.00000 -0.11511 -0.11487 1.10017 D61 -0.89101 -0.00017 0.00000 -0.11673 -0.11643 -1.00745 D62 -0.04065 0.00005 0.00000 0.12519 0.12543 0.08478 D63 1.83196 0.00017 0.00000 0.09612 0.09657 1.92853 D64 -1.79802 0.00006 0.00000 0.08541 0.08632 -1.71170 D65 1.73883 0.00001 0.00000 0.10090 0.10029 1.83913 D66 -2.67175 0.00013 0.00000 0.07182 0.07144 -2.60031 D67 -0.01854 0.00003 0.00000 0.06111 0.06119 0.04264 D68 -1.88599 -0.00002 0.00000 0.05708 0.05653 -1.82946 D69 -0.01339 0.00010 0.00000 0.02801 0.02768 0.01429 D70 2.63982 0.00000 0.00000 0.01730 0.01742 2.65724 D71 -1.93439 0.00009 0.00000 -0.06903 -0.06661 -2.00099 D72 1.22011 0.00006 0.00000 -0.09066 -0.08847 1.13164 D73 0.02016 -0.00011 0.00000 -0.05737 -0.05781 -0.03765 D74 -3.10852 -0.00014 0.00000 -0.07900 -0.07967 3.09499 D75 2.71075 -0.00015 0.00000 -0.09569 -0.09550 2.61525 D76 -0.41793 -0.00018 0.00000 -0.11732 -0.11737 -0.53530 D77 1.95601 -0.00012 0.00000 0.01302 0.01018 1.96619 D78 -1.19823 -0.00007 0.00000 0.04843 0.04644 -1.15179 D79 0.00241 -0.00004 0.00000 0.01058 0.01041 0.01283 D80 3.13136 0.00001 0.00000 0.04599 0.04667 -3.10515 D81 -2.68541 0.00005 0.00000 0.02327 0.02279 -2.66262 D82 0.44354 0.00009 0.00000 0.05868 0.05904 0.50258 D83 0.01024 -0.00003 0.00000 -0.04641 -0.04696 -0.03673 D84 -3.12134 -0.00006 0.00000 -0.07445 -0.07565 3.08619 D85 -0.01855 0.00008 0.00000 0.06347 0.06475 0.04620 D86 3.11286 0.00010 0.00000 0.08031 0.08212 -3.08820 Item Value Threshold Converged? Maximum Force 0.003136 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.342407 0.001800 NO RMS Displacement 0.079130 0.001200 NO Predicted change in Energy=-1.323418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577599 0.701771 -1.081224 2 6 0 1.699659 -0.686526 -1.047919 3 6 0 1.599153 -1.321779 0.187597 4 6 0 2.100537 -0.652396 1.415934 5 6 0 2.020188 0.865921 1.367392 6 6 0 1.380664 1.372385 0.120638 7 1 0 1.479542 -2.416334 0.232127 8 1 0 1.725442 -1.268744 -1.981542 9 1 0 1.443558 1.225275 -2.040386 10 1 0 1.542710 -1.037233 2.311938 11 1 0 3.175341 -0.957960 1.557242 12 1 0 1.479745 1.253491 2.271625 13 1 0 3.061645 1.292621 1.414869 14 1 0 1.119533 2.445163 0.098955 15 6 0 -0.471123 -0.806379 0.520210 16 6 0 -0.545952 0.602030 0.569679 17 6 0 -1.265084 1.049754 -0.658963 18 8 0 -1.618473 -0.090282 -1.404607 19 1 0 -0.463796 -1.483643 1.377246 20 1 0 -0.569321 1.211547 1.478801 21 6 0 -1.129805 -1.213605 -0.753580 22 8 0 -1.307880 -2.287310 -1.313050 23 8 0 -1.572615 2.130708 -1.133089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394049 0.000000 3 C 2.388541 1.392892 0.000000 4 C 2.888430 2.496485 1.486026 0.000000 5 C 2.493703 2.889041 2.520956 1.521216 0.000000 6 C 1.390316 2.388806 2.703838 2.509133 1.489931 7 H 3.384832 2.163147 1.101971 2.213258 3.514872 8 H 2.171487 1.100588 2.173459 3.473244 3.982339 9 H 1.100916 2.169231 3.387567 3.987909 3.474852 10 H 3.812991 3.381755 2.144056 1.123430 2.177647 11 H 3.502712 3.006356 2.119590 1.126295 2.167248 12 H 3.399348 3.851155 3.315033 2.179448 1.122464 13 H 2.963440 3.440545 3.237308 2.169520 1.126481 14 H 2.154545 3.385164 3.798387 3.505948 2.216781 15 C 3.006056 2.680613 2.159238 2.727539 3.117841 16 C 2.691635 3.052828 2.906631 3.048546 2.700196 17 C 2.894865 3.457695 3.813750 4.304639 3.864314 18 O 3.308595 3.390093 3.795368 4.701325 4.673131 19 H 3.871356 3.346245 2.386885 2.695974 3.419170 20 H 3.379773 3.890406 3.575924 3.256744 2.614847 21 C 3.332574 2.893149 2.888724 3.931521 4.329596 22 O 4.161050 3.417323 3.411016 4.662361 5.310713 23 O 3.459538 4.318777 4.870728 5.266425 4.556350 6 7 8 9 10 6 C 0.000000 7 H 3.791649 0.000000 8 H 3.393168 2.505546 0.000000 9 H 2.166939 4.292661 2.510588 0.000000 10 H 3.261030 2.496302 4.303598 4.906272 0.000000 11 H 3.273409 2.599715 3.836897 4.550661 1.800371 12 H 2.156548 4.198472 4.950905 4.312255 2.291944 13 H 2.122991 4.202175 4.458882 3.815957 2.922348 14 H 1.104315 4.876627 4.299848 2.483928 4.147705 15 C 2.887176 2.545593 3.361167 3.788176 2.705385 16 C 2.122953 3.650628 3.894580 3.340512 3.175713 17 C 2.777022 4.510076 4.008478 3.045633 4.589714 18 O 3.668867 4.205605 3.592129 3.392777 4.970161 19 H 3.624636 2.440855 4.015022 4.759879 2.258096 20 H 2.381789 4.348973 4.836502 4.054201 3.195592 21 C 3.708646 3.037576 3.108595 3.771764 4.070730 22 O 4.762048 3.189662 3.268854 4.520806 4.777980 23 O 3.296777 5.644030 4.811790 3.277239 5.622216 11 12 13 14 15 11 H 0.000000 12 H 2.876788 0.000000 13 H 2.257944 1.799436 0.000000 14 H 4.234878 2.504063 2.613767 0.000000 15 C 3.794089 3.334127 4.205551 3.644196 0.000000 16 C 4.154139 2.724787 3.769086 2.528351 1.411263 17 C 5.353490 4.020440 4.804201 2.864962 2.337959 18 O 5.701409 4.991929 5.636077 4.023165 2.352473 19 H 3.681313 3.474070 4.487515 4.424531 1.092359 20 H 4.328442 2.197499 3.632434 2.505596 2.236195 21 C 4.892804 4.695548 5.343368 4.378689 1.490717 22 O 5.486804 5.758300 6.272973 5.502944 2.500832 23 O 6.270633 4.656016 5.354516 2.977327 3.545866 16 17 18 19 20 16 C 0.000000 17 C 1.492371 0.000000 18 O 2.351043 1.407320 0.000000 19 H 2.238067 3.347582 3.318650 0.000000 20 H 1.094788 2.253952 3.333095 2.699166 0.000000 21 C 2.321299 2.269371 1.387259 2.248756 3.343506 22 O 3.531783 3.400832 2.220762 2.931902 4.536728 23 O 2.508050 1.219767 2.237995 4.538148 2.945068 21 22 23 21 C 0.000000 22 O 1.223748 0.000000 23 O 3.394781 4.429600 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802251 -0.602496 -1.462282 2 6 0 -0.879322 0.787953 -1.398355 3 6 0 -1.366856 1.362103 -0.226685 4 6 0 -2.420721 0.672514 0.562053 5 6 0 -2.377088 -0.844375 0.456034 6 6 0 -1.232255 -1.335011 -0.361602 7 1 0 -1.247549 2.444328 -0.056700 8 1 0 -0.431951 1.410281 -2.188204 9 1 0 -0.239182 -1.091488 -2.272132 10 1 0 -2.352402 0.983503 1.639417 11 1 0 -3.419446 1.037074 0.190319 12 1 0 -2.353451 -1.302910 1.480296 13 1 0 -3.325503 -1.208030 -0.031023 14 1 0 -1.028674 -2.419859 -0.327388 15 6 0 0.267319 0.706842 1.023281 16 6 0 0.262433 -0.704326 1.007733 17 6 0 1.470129 -1.142050 0.248103 18 8 0 2.176989 0.005181 -0.157805 19 1 0 -0.130480 1.345781 1.814964 20 1 0 -0.176123 -1.352675 1.773156 21 6 0 1.472129 1.127316 0.252651 22 8 0 1.933500 2.211148 -0.079020 23 8 0 1.932467 -2.218433 -0.091711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2660589 0.8615406 0.6530124 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3226015926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999698 -0.023194 0.001019 -0.008081 Ang= -2.82 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) = -0.504885404019E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146680 -0.004444511 -0.007505086 2 6 0.002114877 0.001736101 -0.004295822 3 6 -0.007206668 -0.001874667 0.000084933 4 6 0.001726551 -0.001427885 0.004416893 5 6 0.001849133 0.000658281 -0.000188768 6 6 -0.003920188 0.006800771 0.006281265 7 1 0.001582506 -0.000587661 0.000353114 8 1 -0.000784752 -0.000113610 0.000057929 9 1 0.001995369 0.000209551 -0.000414674 10 1 0.000135407 0.000233625 0.000110260 11 1 0.000088909 -0.000132075 -0.000109520 12 1 -0.000125213 -0.000106335 -0.000378462 13 1 -0.000154485 -0.000041770 -0.000092922 14 1 0.000188473 -0.000260221 0.001250643 15 6 0.002191597 -0.001265668 0.000301489 16 6 0.002383138 0.006377265 0.000855036 17 6 0.003479537 0.000613029 0.004944615 18 8 -0.007319802 0.012498051 -0.013325500 19 1 -0.000262963 0.000070250 0.000582554 20 1 -0.001566445 -0.000775288 -0.000485449 21 6 0.005721070 -0.019558399 0.005536499 22 8 -0.000515711 0.001816695 0.001847068 23 8 -0.001453662 -0.000425528 0.000173905 ------------------------------------------------------------------- Cartesian Forces: Max 0.019558399 RMS 0.004228212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017103648 RMS 0.001858299 Search for a saddle point. Step number 115 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 105 106 111 112 114 115 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04199 0.00094 0.00381 0.00774 0.00827 Eigenvalues --- 0.01105 0.01364 0.01742 0.02112 0.02241 Eigenvalues --- 0.02963 0.03021 0.03226 0.03628 0.03710 Eigenvalues --- 0.03890 0.03930 0.04154 0.04387 0.04656 Eigenvalues --- 0.04907 0.05023 0.05278 0.05605 0.06340 Eigenvalues --- 0.06672 0.06791 0.06939 0.07637 0.09020 Eigenvalues --- 0.09621 0.09838 0.10278 0.11634 0.12985 Eigenvalues --- 0.14283 0.15117 0.16436 0.21167 0.22737 Eigenvalues --- 0.26724 0.29347 0.30444 0.33878 0.34994 Eigenvalues --- 0.36336 0.37904 0.38864 0.39609 0.39678 Eigenvalues --- 0.39716 0.40237 0.40532 0.40923 0.41884 Eigenvalues --- 0.43991 0.44452 0.46478 0.53193 0.59018 Eigenvalues --- 0.64528 0.93266 0.94927 Eigenvectors required to have negative eigenvalues: R8 R16 D70 D82 D81 1 -0.50516 -0.34983 -0.18941 0.18579 0.17861 D14 D44 D11 D66 D76 1 -0.17138 -0.16108 -0.15935 0.15140 -0.15079 RFO step: Lambda0=6.036913006D-04 Lambda=-2.36783679D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02937630 RMS(Int)= 0.00050015 Iteration 2 RMS(Cart)= 0.00058213 RMS(Int)= 0.00015196 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00015196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63437 0.00056 0.00000 0.00662 0.00682 2.64119 R2 2.62732 0.00929 0.00000 0.00291 0.00308 2.63040 R3 2.08043 0.00022 0.00000 -0.00026 -0.00026 2.08017 R4 2.63218 0.00499 0.00000 -0.00024 -0.00022 2.63196 R5 2.07981 -0.00001 0.00000 0.00019 0.00019 2.08000 R6 2.80818 0.00384 0.00000 0.00898 0.00895 2.81713 R7 2.08242 0.00043 0.00000 0.00045 0.00045 2.08288 R8 4.08037 -0.00194 0.00000 0.02196 0.02191 4.10228 R9 2.87468 0.00180 0.00000 0.00278 0.00272 2.87740 R10 2.12298 -0.00006 0.00000 -0.00142 -0.00142 2.12155 R11 2.12839 0.00011 0.00000 -0.00080 -0.00080 2.12759 R12 2.81556 0.00123 0.00000 0.00015 0.00014 2.81570 R13 2.12115 -0.00028 0.00000 -0.00024 -0.00024 2.12091 R14 2.12874 -0.00016 0.00000 -0.00036 -0.00036 2.12839 R15 2.08685 -0.00032 0.00000 -0.00463 -0.00463 2.08222 R16 4.01180 -0.00038 0.00000 0.06938 0.06934 4.08114 R17 2.66690 0.00480 0.00000 -0.00654 -0.00665 2.66025 R18 2.06426 0.00041 0.00000 0.00139 0.00139 2.06565 R19 2.81705 0.00194 0.00000 -0.00173 -0.00170 2.81535 R20 2.82017 -0.00054 0.00000 -0.00673 -0.00674 2.81344 R21 2.06885 -0.00080 0.00000 -0.00523 -0.00523 2.06362 R22 2.65945 0.00429 0.00000 0.00401 0.00397 2.66342 R23 2.30503 -0.00008 0.00000 0.00166 0.00166 2.30669 R24 2.62154 0.01710 0.00000 0.04544 0.04542 2.66696 R25 2.31255 -0.00236 0.00000 -0.00684 -0.00684 2.30571 A1 2.06247 -0.00066 0.00000 0.00127 0.00120 2.06367 A2 2.10021 0.00002 0.00000 -0.00155 -0.00183 2.09839 A3 2.10196 0.00073 0.00000 0.00658 0.00637 2.10833 A4 2.05902 0.00003 0.00000 0.00551 0.00540 2.06442 A5 2.10436 0.00009 0.00000 -0.00553 -0.00556 2.09880 A6 2.10933 -0.00013 0.00000 -0.00267 -0.00271 2.10661 A7 2.09834 0.00011 0.00000 0.00007 0.00008 2.09843 A8 2.09056 0.00025 0.00000 0.01074 0.01054 2.10110 A9 1.66791 0.00049 0.00000 0.01118 0.01094 1.67885 A10 2.03828 -0.00069 0.00000 -0.01686 -0.01681 2.02147 A11 1.65956 0.00011 0.00000 -0.01415 -0.01414 1.64542 A12 1.69793 0.00030 0.00000 0.01970 0.01967 1.71761 A13 1.98821 -0.00031 0.00000 -0.00414 -0.00417 1.98404 A14 1.91497 0.00034 0.00000 0.00418 0.00420 1.91917 A15 1.87913 -0.00006 0.00000 -0.00217 -0.00218 1.87695 A16 1.91891 -0.00020 0.00000 -0.00179 -0.00184 1.91707 A17 1.90201 0.00031 0.00000 0.00241 0.00248 1.90449 A18 1.85547 -0.00005 0.00000 0.00192 0.00192 1.85738 A19 1.96996 0.00108 0.00000 0.01115 0.01114 1.98110 A20 1.92235 -0.00058 0.00000 -0.00387 -0.00387 1.91848 A21 1.90487 0.00003 0.00000 0.00026 0.00029 1.90515 A22 1.92843 -0.00047 0.00000 -0.00525 -0.00525 1.92318 A23 1.87899 -0.00035 0.00000 -0.00400 -0.00400 1.87499 A24 1.85500 0.00025 0.00000 0.00120 0.00118 1.85619 A25 2.09278 -0.00078 0.00000 -0.00191 -0.00202 2.09076 A26 2.07727 0.00084 0.00000 0.01730 0.01720 2.09446 A27 1.70759 -0.00029 0.00000 -0.00861 -0.00871 1.69887 A28 2.03549 -0.00018 0.00000 -0.00331 -0.00355 2.03194 A29 1.66011 0.00014 0.00000 -0.00809 -0.00820 1.65191 A30 1.71334 0.00041 0.00000 -0.01279 -0.01261 1.70074 A31 1.86968 0.00035 0.00000 0.00862 0.00822 1.87790 A32 1.53722 0.00054 0.00000 0.00270 0.00288 1.54011 A33 1.79961 -0.00127 0.00000 -0.05070 -0.05024 1.74937 A34 2.20384 -0.00099 0.00000 -0.00056 -0.00067 2.20317 A35 1.85370 0.00189 0.00000 0.01294 0.01281 1.86651 A36 2.09902 -0.00088 0.00000 0.00605 0.00556 2.10458 A37 1.88242 0.00013 0.00000 -0.00500 -0.00540 1.87702 A38 1.72572 -0.00026 0.00000 0.00085 0.00096 1.72668 A39 1.56379 0.00066 0.00000 -0.01516 -0.01488 1.54891 A40 1.87140 0.00063 0.00000 -0.00176 -0.00175 1.86965 A41 2.19674 -0.00070 0.00000 0.00422 0.00407 2.20081 A42 2.10174 -0.00025 0.00000 0.00829 0.00819 2.10992 A43 1.89038 0.00319 0.00000 0.01250 0.01233 1.90272 A44 2.35657 -0.00081 0.00000 -0.00387 -0.00389 2.35268 A45 2.03603 -0.00237 0.00000 -0.00822 -0.00824 2.02779 A46 1.89532 -0.00347 0.00000 -0.01220 -0.01237 1.88294 A47 1.91287 -0.00221 0.00000 -0.01001 -0.01009 1.90278 A48 2.33870 0.00077 0.00000 0.01346 0.01343 2.35213 A49 2.03158 0.00144 0.00000 -0.00332 -0.00334 2.02824 D1 0.01458 -0.00010 0.00000 -0.01261 -0.01257 0.00201 D2 3.00250 -0.00015 0.00000 -0.03243 -0.03245 2.97005 D3 -2.92223 -0.00065 0.00000 -0.04770 -0.04751 -2.96974 D4 0.06569 -0.00070 0.00000 -0.06752 -0.06739 -0.00170 D5 0.59812 0.00032 0.00000 -0.00740 -0.00742 0.59070 D6 -2.97028 -0.00003 0.00000 0.02332 0.02354 -2.94673 D7 -1.15675 0.00052 0.00000 0.00788 0.00799 -1.14876 D8 -2.74846 0.00079 0.00000 0.02673 0.02673 -2.72174 D9 -0.03368 0.00044 0.00000 0.05746 0.05769 0.02401 D10 1.77985 0.00099 0.00000 0.04202 0.04214 1.82199 D11 -0.58681 -0.00038 0.00000 0.01478 0.01474 -0.57208 D12 2.91924 0.00077 0.00000 0.03717 0.03721 2.95646 D13 1.14451 0.00007 0.00000 0.00497 0.00478 1.14930 D14 2.70890 -0.00035 0.00000 0.03492 0.03497 2.74388 D15 -0.06822 0.00081 0.00000 0.05731 0.05745 -0.01078 D16 -1.84296 0.00010 0.00000 0.02511 0.02502 -1.81794 D17 0.52426 0.00073 0.00000 0.00045 0.00042 0.52468 D18 2.68387 0.00050 0.00000 -0.00168 -0.00180 2.68207 D19 -1.58706 0.00059 0.00000 0.00158 0.00147 -1.58559 D20 -2.97123 -0.00020 0.00000 -0.01581 -0.01570 -2.98693 D21 -0.81163 -0.00043 0.00000 -0.01795 -0.01792 -0.82954 D22 1.20063 -0.00035 0.00000 -0.01468 -0.01465 1.18598 D23 -1.21180 0.00007 0.00000 -0.00410 -0.00386 -1.21566 D24 0.94781 -0.00016 0.00000 -0.00623 -0.00608 0.94173 D25 2.96007 -0.00007 0.00000 -0.00297 -0.00281 2.95726 D26 -1.07944 -0.00046 0.00000 0.04307 0.04330 -1.03615 D27 2.97809 0.00034 0.00000 0.04102 0.04129 3.01938 D28 0.87216 0.00123 0.00000 0.03912 0.03924 0.91140 D29 1.03408 -0.00024 0.00000 0.04260 0.04271 1.07678 D30 -1.19158 0.00055 0.00000 0.04054 0.04071 -1.15087 D31 2.98568 0.00145 0.00000 0.03865 0.03866 3.02433 D32 3.09131 -0.00088 0.00000 0.02597 0.02594 3.11724 D33 0.86565 -0.00008 0.00000 0.02392 0.02393 0.88959 D34 -1.24028 0.00081 0.00000 0.02202 0.02188 -1.21839 D35 0.05632 0.00020 0.00000 -0.01663 -0.01660 0.03971 D36 2.22076 -0.00007 0.00000 -0.01830 -0.01831 2.20245 D37 -2.03219 -0.00007 0.00000 -0.01890 -0.01892 -2.05110 D38 -2.10116 0.00014 0.00000 -0.01772 -0.01766 -2.11882 D39 0.06329 -0.00013 0.00000 -0.01938 -0.01938 0.04391 D40 2.09352 -0.00014 0.00000 -0.01998 -0.01998 2.07354 D41 2.15482 0.00013 0.00000 -0.02040 -0.02035 2.13447 D42 -1.96391 -0.00013 0.00000 -0.02207 -0.02207 -1.98598 D43 0.06632 -0.00014 0.00000 -0.02267 -0.02267 0.04365 D44 -0.60898 -0.00038 0.00000 0.02146 0.02143 -0.58755 D45 2.94952 -0.00029 0.00000 -0.01344 -0.01339 2.93613 D46 1.17283 -0.00080 0.00000 0.00603 0.00587 1.17869 D47 -2.77008 -0.00006 0.00000 0.02233 0.02235 -2.74773 D48 0.78842 0.00003 0.00000 -0.01257 -0.01247 0.77595 D49 -0.98827 -0.00048 0.00000 0.00690 0.00679 -0.98148 D50 1.49438 0.00009 0.00000 0.02597 0.02597 1.52034 D51 -1.23031 0.00018 0.00000 -0.00894 -0.00885 -1.23916 D52 -3.00700 -0.00033 0.00000 0.01053 0.01040 -2.99660 D53 0.93361 0.00001 0.00000 0.03614 0.03607 0.96968 D54 -1.01098 -0.00061 0.00000 0.03918 0.03917 -0.97181 D55 -3.11860 -0.00045 0.00000 0.03339 0.03338 -3.08522 D56 -1.18128 0.00083 0.00000 0.04146 0.04140 -1.13988 D57 -3.12587 0.00022 0.00000 0.04450 0.04450 -3.08137 D58 1.04970 0.00037 0.00000 0.03870 0.03871 1.08840 D59 3.04476 0.00092 0.00000 0.04882 0.04879 3.09355 D60 1.10017 0.00030 0.00000 0.05186 0.05189 1.15206 D61 -1.00745 0.00045 0.00000 0.04607 0.04609 -0.96135 D62 0.08478 -0.00027 0.00000 -0.04645 -0.04634 0.03844 D63 1.92853 -0.00025 0.00000 -0.04830 -0.04821 1.88033 D64 -1.71170 -0.00090 0.00000 -0.02431 -0.02418 -1.73588 D65 1.83913 0.00027 0.00000 -0.03622 -0.03621 1.80292 D66 -2.60031 0.00030 0.00000 -0.03806 -0.03807 -2.63838 D67 0.04264 -0.00036 0.00000 -0.01407 -0.01404 0.02860 D68 -1.82946 0.00020 0.00000 0.00150 0.00140 -1.82806 D69 0.01429 0.00023 0.00000 -0.00034 -0.00046 0.01383 D70 2.65724 -0.00043 0.00000 0.02365 0.02357 2.68080 D71 -2.00099 -0.00034 0.00000 0.02574 0.02615 -1.97485 D72 1.13164 0.00007 0.00000 0.04416 0.04456 1.17620 D73 -0.03765 0.00023 0.00000 0.01925 0.01918 -0.01846 D74 3.09499 0.00063 0.00000 0.03767 0.03760 3.13258 D75 2.61525 0.00005 0.00000 0.05162 0.05177 2.66702 D76 -0.53530 0.00045 0.00000 0.07004 0.07019 -0.46512 D77 1.96619 -0.00018 0.00000 -0.02318 -0.02373 1.94246 D78 -1.15179 -0.00061 0.00000 -0.04630 -0.04661 -1.19840 D79 0.01283 -0.00040 0.00000 -0.01756 -0.01773 -0.00490 D80 -3.10515 -0.00083 0.00000 -0.04068 -0.04061 3.13743 D81 -2.66262 0.00039 0.00000 -0.03881 -0.03905 -2.70168 D82 0.50258 -0.00004 0.00000 -0.06193 -0.06193 0.44065 D83 -0.03673 0.00063 0.00000 0.03010 0.03001 -0.00671 D84 3.08619 0.00098 0.00000 0.04839 0.04810 3.13430 D85 0.04620 -0.00060 0.00000 -0.03121 -0.03085 0.01535 D86 -3.08820 -0.00093 0.00000 -0.04611 -0.04553 -3.13373 Item Value Threshold Converged? Maximum Force 0.017104 0.000450 NO RMS Force 0.001858 0.000300 NO Maximum Displacement 0.119938 0.001800 NO RMS Displacement 0.029408 0.001200 NO Predicted change in Energy=-9.871406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588021 0.725823 -1.080948 2 6 0 1.684309 -0.668373 -1.061179 3 6 0 1.585810 -1.319339 0.166161 4 6 0 2.097617 -0.666924 1.405020 5 6 0 2.021960 0.853477 1.371391 6 6 0 1.401157 1.390303 0.127795 7 1 0 1.481661 -2.415786 0.208900 8 1 0 1.669781 -1.238642 -2.002506 9 1 0 1.498704 1.261646 -2.038356 10 1 0 1.543264 -1.056302 2.300274 11 1 0 3.171309 -0.979935 1.534616 12 1 0 1.469525 1.228905 2.273337 13 1 0 3.063456 1.276941 1.438467 14 1 0 1.138394 2.460364 0.133439 15 6 0 -0.484380 -0.788617 0.547171 16 6 0 -0.566816 0.616579 0.566555 17 6 0 -1.262325 1.032143 -0.682491 18 8 0 -1.581251 -0.116450 -1.434476 19 1 0 -0.457213 -1.446323 1.419836 20 1 0 -0.589972 1.247467 1.457594 21 6 0 -1.112488 -1.242864 -0.725110 22 8 0 -1.303543 -2.327826 -1.249581 23 8 0 -1.595715 2.102205 -1.166018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397657 0.000000 3 C 2.395407 1.392775 0.000000 4 C 2.894732 2.500592 1.490759 0.000000 5 C 2.493705 2.889192 2.522684 1.522654 0.000000 6 C 1.391946 2.394156 2.716198 2.519632 1.490002 7 H 3.397754 2.169705 1.102211 2.206496 3.511608 8 H 2.171423 1.100688 2.171792 3.481542 3.985495 9 H 1.100778 2.171242 3.395433 3.991856 3.473725 10 H 3.822387 3.386702 2.150683 1.122677 2.176977 11 H 3.501084 3.007722 2.121714 1.125871 2.170034 12 H 3.393871 3.842498 3.308664 2.177761 1.122335 13 H 2.971211 3.454638 3.246979 2.170847 1.126293 14 H 2.164609 3.393247 3.806233 3.509552 2.212532 15 C 3.039597 2.702677 2.170835 2.723495 3.107660 16 C 2.714686 3.060748 2.922652 3.074021 2.721330 17 C 2.894317 3.423129 3.789665 4.305084 3.877742 18 O 3.298286 3.332844 3.746900 4.679725 4.668701 19 H 3.892958 3.368495 2.400368 2.671112 3.381970 20 H 3.385257 3.897052 3.604209 3.300120 2.642886 21 C 3.360818 2.874900 2.842714 3.895373 4.314478 22 O 4.208843 3.422943 3.371904 4.623137 5.296145 23 O 3.469558 4.294839 4.858371 5.283845 4.591877 6 7 8 9 10 6 C 0.000000 7 H 3.807804 0.000000 8 H 3.394362 2.512245 0.000000 9 H 2.172160 4.309751 2.506390 0.000000 10 H 3.275017 2.495163 4.308500 4.919205 0.000000 11 H 3.275761 2.583428 3.851331 4.537446 1.800721 12 H 2.152689 4.188773 4.940822 4.311915 2.286555 13 H 2.119894 4.201208 4.484505 3.812739 2.915085 14 H 1.101865 4.888800 4.304332 2.506679 4.150425 15 C 2.911842 2.574378 3.368054 3.849825 2.693764 16 C 2.159647 3.676875 3.878696 3.386449 3.202616 17 C 2.806952 4.495804 3.936515 3.084529 4.596719 18 O 3.688598 4.167620 3.485855 3.427819 4.959261 19 H 3.628961 2.483033 4.034806 4.808097 2.220179 20 H 2.398617 4.389797 4.822812 4.072399 3.250870 21 C 3.738907 2.996285 3.061499 3.849091 4.029984 22 O 4.799694 3.145197 3.254823 4.621587 4.724676 23 O 3.340958 5.636744 4.745991 3.323092 5.643096 11 12 13 14 15 11 H 0.000000 12 H 2.884572 0.000000 13 H 2.261497 1.799981 0.000000 14 H 4.234584 2.491044 2.609492 0.000000 15 C 3.791532 3.296633 4.200962 3.655195 0.000000 16 C 4.178466 2.726670 3.791462 2.548504 1.407746 17 C 5.349873 4.029719 4.823979 2.910156 2.330759 18 O 5.669915 4.986490 5.636368 4.061379 2.362596 19 H 3.660172 3.405529 4.451025 4.411687 1.093096 20 H 4.372012 2.215244 3.653597 2.492339 2.232859 21 C 4.850403 4.665524 5.335634 4.417858 1.489819 22 O 5.439933 5.722866 6.268224 5.550006 2.503700 23 O 6.286297 4.689084 5.401137 3.048314 3.539341 16 17 18 19 20 16 C 0.000000 17 C 1.488806 0.000000 18 O 2.360198 1.409419 0.000000 19 H 2.235099 3.348251 3.343519 0.000000 20 H 1.092020 2.253528 3.347681 2.697324 0.000000 21 C 2.328881 2.280335 1.411293 2.252016 3.352457 22 O 3.537038 3.407739 2.236402 2.935832 4.541003 23 O 2.503503 1.220647 2.234885 4.535955 2.936909 21 22 23 21 C 0.000000 22 O 1.220129 0.000000 23 O 3.408430 4.440442 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819118 -0.652874 -1.455327 2 6 0 -0.855225 0.743790 -1.416972 3 6 0 -1.333633 1.360137 -0.263255 4 6 0 -2.405670 0.711793 0.544675 5 6 0 -2.386161 -0.809283 0.478187 6 6 0 -1.265659 -1.354155 -0.338941 7 1 0 -1.217708 2.447214 -0.122920 8 1 0 -0.365212 1.333089 -2.206991 9 1 0 -0.301670 -1.171520 -2.276890 10 1 0 -2.335878 1.047382 1.613745 11 1 0 -3.394881 1.085157 0.157832 12 1 0 -2.352921 -1.236988 1.515298 13 1 0 -3.347537 -1.171423 0.016508 14 1 0 -1.082688 -2.437812 -0.259477 15 6 0 0.272608 0.698795 1.038721 16 6 0 0.277266 -0.708898 1.027478 17 6 0 1.470796 -1.137077 0.247292 18 8 0 2.159892 0.007032 -0.202844 19 1 0 -0.144558 1.337275 1.821775 20 1 0 -0.158036 -1.359811 1.788617 21 6 0 1.454341 1.143199 0.247789 22 8 0 1.919234 2.226326 -0.067526 23 8 0 1.951350 -2.214000 -0.067801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563077 0.8622031 0.6534692 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8754025622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.007017 -0.000483 0.001099 Ang= 0.82 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) = -0.513995881300E-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 -0.000115184 0.000537719 -0.000339451 2 6 -0.000175862 -0.001667153 0.001402256 3 6 0.000767784 0.001159857 -0.000348925 4 6 0.000232770 -0.000045786 -0.000103783 5 6 0.000407435 0.000080193 0.000343072 6 6 0.001127325 0.000665682 -0.000073954 7 1 -0.000317443 0.000050440 -0.000760884 8 1 0.000232968 -0.000071353 0.000015399 9 1 -0.000060110 0.000035245 0.000078350 10 1 0.000154878 -0.000137450 0.000065555 11 1 0.000108745 0.000060404 -0.000072764 12 1 -0.000040187 0.000015832 0.000042550 13 1 0.000012494 -0.000110751 -0.000077821 14 1 0.000339282 0.000529685 0.000007656 15 6 -0.001348679 0.000640325 -0.000538119 16 6 -0.000756549 -0.001726654 -0.000444277 17 6 0.000071843 -0.000564942 -0.000756878 18 8 0.001565869 -0.001044234 0.001260900 19 1 0.000222371 0.000009067 -0.000338877 20 1 -0.000550273 0.000452640 0.000310586 21 6 -0.001164205 0.001541558 0.000229451 22 8 -0.000363188 -0.000386206 -0.000267582 23 8 -0.000352084 -0.000024117 0.000367540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001726654 RMS 0.000637368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001839429 RMS 0.000324722 Search for a saddle point. Step number 116 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 103 104 105 106 107 110 111 112 114 115 116 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04119 0.00116 0.00389 0.00830 0.00848 Eigenvalues --- 0.01004 0.01403 0.01762 0.02111 0.02301 Eigenvalues --- 0.02884 0.03009 0.03216 0.03659 0.03716 Eigenvalues --- 0.03890 0.03924 0.04209 0.04383 0.04630 Eigenvalues --- 0.04838 0.05052 0.05376 0.05579 0.06334 Eigenvalues --- 0.06672 0.06791 0.06932 0.07596 0.09013 Eigenvalues --- 0.09657 0.09813 0.10249 0.11603 0.12965 Eigenvalues --- 0.14198 0.15120 0.16434 0.21159 0.22571 Eigenvalues --- 0.26752 0.29336 0.30443 0.34024 0.35036 Eigenvalues --- 0.36367 0.37913 0.38888 0.39608 0.39678 Eigenvalues --- 0.39718 0.40242 0.40550 0.40970 0.41912 Eigenvalues --- 0.44058 0.44460 0.46503 0.53297 0.59054 Eigenvalues --- 0.64555 0.93265 0.94938 Eigenvectors required to have negative eigenvalues: R8 R16 D14 D70 D11 1 -0.51919 -0.34819 -0.19652 -0.18248 -0.17211 D82 D81 D66 D44 D76 1 0.16659 0.16322 0.16140 -0.15177 -0.15110 RFO step: Lambda0=1.497164796D-05 Lambda=-2.35617219D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02490673 RMS(Int)= 0.00024599 Iteration 2 RMS(Cart)= 0.00033603 RMS(Int)= 0.00006682 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64119 0.00064 0.00000 -0.00039 -0.00037 2.64082 R2 2.63040 0.00002 0.00000 0.00180 0.00181 2.63221 R3 2.08017 -0.00005 0.00000 -0.00059 -0.00059 2.07958 R4 2.63196 -0.00155 0.00000 -0.00075 -0.00073 2.63123 R5 2.08000 0.00002 0.00000 0.00018 0.00018 2.08018 R6 2.81713 0.00020 0.00000 0.00079 0.00080 2.81793 R7 2.08288 -0.00005 0.00000 0.00058 0.00058 2.08346 R8 4.10228 0.00098 0.00000 -0.02036 -0.02038 4.08190 R9 2.87740 0.00015 0.00000 0.00172 0.00174 2.87914 R10 2.12155 0.00002 0.00000 -0.00033 -0.00033 2.12122 R11 2.12759 0.00008 0.00000 0.00022 0.00022 2.12781 R12 2.81570 0.00037 0.00000 0.00174 0.00175 2.81745 R13 2.12091 0.00006 0.00000 0.00001 0.00001 2.12091 R14 2.12839 -0.00003 0.00000 -0.00018 -0.00018 2.12821 R15 2.08222 0.00043 0.00000 0.00070 0.00070 2.08292 R16 4.08114 0.00177 0.00000 0.00740 0.00739 4.08853 R17 2.66025 -0.00061 0.00000 0.00091 0.00082 2.66107 R18 2.06565 -0.00027 0.00000 -0.00027 -0.00027 2.06538 R19 2.81535 -0.00038 0.00000 -0.00157 -0.00163 2.81372 R20 2.81344 -0.00025 0.00000 0.00009 0.00013 2.81356 R21 2.06362 0.00053 0.00000 0.00236 0.00236 2.06598 R22 2.66342 -0.00063 0.00000 -0.00178 -0.00173 2.66169 R23 2.30669 -0.00007 0.00000 -0.00019 -0.00019 2.30650 R24 2.66696 -0.00184 0.00000 -0.00648 -0.00648 2.66048 R25 2.30571 0.00052 0.00000 0.00113 0.00113 2.30684 A1 2.06367 -0.00017 0.00000 -0.00209 -0.00213 2.06154 A2 2.09839 0.00015 0.00000 0.00347 0.00347 2.10186 A3 2.10833 0.00001 0.00000 -0.00026 -0.00026 2.10807 A4 2.06442 0.00023 0.00000 0.00192 0.00189 2.06632 A5 2.09880 -0.00003 0.00000 -0.00076 -0.00076 2.09804 A6 2.10661 -0.00018 0.00000 -0.00109 -0.00108 2.10554 A7 2.09843 0.00007 0.00000 -0.00469 -0.00480 2.09362 A8 2.10110 -0.00041 0.00000 -0.01264 -0.01266 2.08844 A9 1.67885 -0.00003 0.00000 0.00668 0.00668 1.68553 A10 2.02147 0.00028 0.00000 0.01056 0.01051 2.03198 A11 1.64542 0.00046 0.00000 0.01163 0.01156 1.65698 A12 1.71761 -0.00024 0.00000 0.00012 0.00014 1.71775 A13 1.98404 0.00007 0.00000 -0.00256 -0.00270 1.98134 A14 1.91917 -0.00003 0.00000 0.00208 0.00211 1.92128 A15 1.87695 -0.00002 0.00000 -0.00005 0.00000 1.87695 A16 1.91707 0.00002 0.00000 0.00110 0.00115 1.91822 A17 1.90449 -0.00004 0.00000 -0.00007 -0.00004 1.90445 A18 1.85738 -0.00001 0.00000 -0.00041 -0.00043 1.85695 A19 1.98110 -0.00019 0.00000 0.00199 0.00184 1.98294 A20 1.91848 0.00003 0.00000 0.00149 0.00152 1.92000 A21 1.90515 0.00004 0.00000 -0.00394 -0.00388 1.90128 A22 1.92318 0.00010 0.00000 -0.00164 -0.00158 1.92160 A23 1.87499 0.00003 0.00000 -0.00117 -0.00114 1.87385 A24 1.85619 0.00001 0.00000 0.00325 0.00323 1.85942 A25 2.09076 -0.00012 0.00000 0.00075 0.00072 2.09149 A26 2.09446 0.00007 0.00000 0.00178 0.00178 2.09624 A27 1.69887 -0.00045 0.00000 -0.01318 -0.01318 1.68570 A28 2.03194 0.00001 0.00000 -0.00123 -0.00122 2.03072 A29 1.65191 0.00029 0.00000 0.00542 0.00533 1.65724 A30 1.70074 0.00029 0.00000 0.00482 0.00490 1.70564 A31 1.87790 -0.00017 0.00000 -0.00285 -0.00308 1.87481 A32 1.54011 -0.00001 0.00000 0.00208 0.00219 1.54230 A33 1.74937 0.00030 0.00000 0.00355 0.00367 1.75304 A34 2.20317 0.00006 0.00000 0.00036 0.00037 2.20354 A35 1.86651 0.00008 0.00000 0.00135 0.00134 1.86785 A36 2.10458 -0.00020 0.00000 -0.00321 -0.00320 2.10138 A37 1.87702 0.00013 0.00000 0.00462 0.00434 1.88136 A38 1.72668 0.00024 0.00000 0.01764 0.01779 1.74447 A39 1.54891 -0.00008 0.00000 -0.00915 -0.00904 1.53987 A40 1.86965 -0.00026 0.00000 -0.00242 -0.00250 1.86715 A41 2.20081 0.00013 0.00000 0.00251 0.00250 2.20331 A42 2.10992 0.00001 0.00000 -0.00554 -0.00551 2.10441 A43 1.90272 -0.00023 0.00000 -0.00038 -0.00042 1.90229 A44 2.35268 -0.00005 0.00000 -0.00058 -0.00058 2.35210 A45 2.02779 0.00028 0.00000 0.00096 0.00096 2.02875 A46 1.88294 0.00046 0.00000 0.00247 0.00239 1.88534 A47 1.90278 -0.00005 0.00000 -0.00051 -0.00068 1.90211 A48 2.35213 0.00025 0.00000 0.00054 0.00062 2.35275 A49 2.02824 -0.00020 0.00000 -0.00002 0.00007 2.02831 D1 0.00201 0.00004 0.00000 -0.00499 -0.00499 -0.00298 D2 2.97005 0.00012 0.00000 -0.00465 -0.00472 2.96534 D3 -2.96974 0.00004 0.00000 -0.01225 -0.01221 -2.98195 D4 -0.00170 0.00012 0.00000 -0.01191 -0.01193 -0.01363 D5 0.59070 0.00005 0.00000 0.00098 0.00100 0.59170 D6 -2.94673 -0.00008 0.00000 0.00440 0.00445 -2.94228 D7 -1.14876 0.00001 0.00000 0.00238 0.00252 -1.14624 D8 -2.72174 0.00007 0.00000 0.00866 0.00862 -2.71312 D9 0.02401 -0.00006 0.00000 0.01208 0.01207 0.03608 D10 1.82199 0.00003 0.00000 0.01006 0.01014 1.83213 D11 -0.57208 -0.00019 0.00000 -0.01032 -0.01030 -0.58238 D12 2.95646 -0.00006 0.00000 0.00759 0.00741 2.96387 D13 1.14930 0.00034 0.00000 0.00645 0.00632 1.15561 D14 2.74388 -0.00029 0.00000 -0.01070 -0.01061 2.73326 D15 -0.01078 -0.00016 0.00000 0.00721 0.00710 -0.00367 D16 -1.81794 0.00025 0.00000 0.00607 0.00600 -1.81193 D17 0.52468 0.00022 0.00000 0.02816 0.02814 0.55282 D18 2.68207 0.00028 0.00000 0.02934 0.02930 2.71137 D19 -1.58559 0.00024 0.00000 0.02990 0.02989 -1.55570 D20 -2.98693 -0.00005 0.00000 0.00625 0.00616 -2.98077 D21 -0.82954 0.00001 0.00000 0.00742 0.00733 -0.82222 D22 1.18598 -0.00003 0.00000 0.00799 0.00791 1.19390 D23 -1.21566 -0.00003 0.00000 0.01414 0.01424 -1.20142 D24 0.94173 0.00003 0.00000 0.01532 0.01540 0.95714 D25 2.95726 -0.00001 0.00000 0.01589 0.01599 2.97325 D26 -1.03615 -0.00022 0.00000 0.02955 0.02952 -1.00663 D27 3.01938 -0.00024 0.00000 0.02897 0.02894 3.04833 D28 0.91140 -0.00006 0.00000 0.03158 0.03151 0.94291 D29 1.07678 -0.00008 0.00000 0.02779 0.02777 1.10455 D30 -1.15087 -0.00010 0.00000 0.02721 0.02719 -1.12368 D31 3.02433 0.00008 0.00000 0.02982 0.02976 3.05409 D32 3.11724 0.00026 0.00000 0.04098 0.04097 -3.12497 D33 0.88959 0.00024 0.00000 0.04040 0.04039 0.92998 D34 -1.21839 0.00042 0.00000 0.04302 0.04296 -1.17543 D35 0.03971 -0.00004 0.00000 -0.03041 -0.03043 0.00928 D36 2.20245 -0.00003 0.00000 -0.02996 -0.02999 2.17246 D37 -2.05110 0.00002 0.00000 -0.02746 -0.02747 -2.07857 D38 -2.11882 -0.00007 0.00000 -0.03212 -0.03212 -2.15094 D39 0.04391 -0.00006 0.00000 -0.03167 -0.03168 0.01224 D40 2.07354 -0.00001 0.00000 -0.02917 -0.02916 2.04439 D41 2.13447 -0.00005 0.00000 -0.03220 -0.03222 2.10225 D42 -1.98598 -0.00003 0.00000 -0.03175 -0.03178 -2.01776 D43 0.04365 0.00002 0.00000 -0.02925 -0.02926 0.01439 D44 -0.58755 0.00005 0.00000 0.01769 0.01770 -0.56985 D45 2.93613 0.00016 0.00000 0.01375 0.01373 2.94986 D46 1.17869 -0.00032 0.00000 0.00569 0.00563 1.18432 D47 -2.74773 0.00008 0.00000 0.01553 0.01557 -2.73216 D48 0.77595 0.00019 0.00000 0.01159 0.01160 0.78756 D49 -0.98148 -0.00030 0.00000 0.00353 0.00350 -0.97799 D50 1.52034 0.00000 0.00000 0.01318 0.01319 1.53353 D51 -1.23916 0.00011 0.00000 0.00924 0.00922 -1.22994 D52 -2.99660 -0.00038 0.00000 0.00118 0.00112 -2.99548 D53 0.96968 -0.00007 0.00000 0.03258 0.03260 1.00229 D54 -0.97181 0.00008 0.00000 0.02680 0.02677 -0.94504 D55 -3.08522 0.00007 0.00000 0.03276 0.03276 -3.05246 D56 -1.13988 0.00008 0.00000 0.03300 0.03309 -1.10679 D57 -3.08137 0.00022 0.00000 0.02722 0.02726 -3.05412 D58 1.08840 0.00021 0.00000 0.03318 0.03324 1.12165 D59 3.09355 -0.00003 0.00000 0.03246 0.03250 3.12605 D60 1.15206 0.00012 0.00000 0.02669 0.02666 1.17872 D61 -0.96135 0.00011 0.00000 0.03265 0.03265 -0.92870 D62 0.03844 -0.00004 0.00000 -0.03550 -0.03553 0.00290 D63 1.88033 0.00017 0.00000 -0.01477 -0.01474 1.86559 D64 -1.73588 -0.00011 0.00000 -0.02830 -0.02826 -1.76414 D65 1.80292 -0.00016 0.00000 -0.03487 -0.03496 1.76796 D66 -2.63838 0.00005 0.00000 -0.01415 -0.01417 -2.65254 D67 0.02860 -0.00023 0.00000 -0.02768 -0.02768 0.00092 D68 -1.82806 -0.00035 0.00000 -0.03889 -0.03896 -1.86702 D69 0.01383 -0.00014 0.00000 -0.01816 -0.01816 -0.00433 D70 2.68080 -0.00041 0.00000 -0.03170 -0.03168 2.64913 D71 -1.97485 0.00030 0.00000 0.02800 0.02818 -1.94667 D72 1.17620 0.00014 0.00000 0.02611 0.02626 1.20246 D73 -0.01846 0.00027 0.00000 0.02674 0.02671 0.00825 D74 3.13258 0.00010 0.00000 0.02485 0.02479 -3.12581 D75 2.66702 0.00017 0.00000 0.02410 0.02410 2.69112 D76 -0.46512 0.00000 0.00000 0.02221 0.02218 -0.44293 D77 1.94246 0.00012 0.00000 0.01519 0.01503 1.95748 D78 -1.19840 -0.00012 0.00000 0.00355 0.00342 -1.19498 D79 -0.00490 -0.00004 0.00000 0.00394 0.00398 -0.00092 D80 3.13743 -0.00028 0.00000 -0.00770 -0.00762 3.12980 D81 -2.70168 0.00017 0.00000 0.01404 0.01401 -2.68766 D82 0.44065 -0.00007 0.00000 0.00241 0.00241 0.44306 D83 -0.00671 0.00021 0.00000 0.01287 0.01282 0.00611 D84 3.13430 0.00040 0.00000 0.02207 0.02201 -3.12688 D85 0.01535 -0.00029 0.00000 -0.02422 -0.02416 -0.00882 D86 -3.13373 -0.00016 0.00000 -0.02272 -0.02264 3.12682 Item Value Threshold Converged? Maximum Force 0.001839 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.106455 0.001800 NO RMS Displacement 0.024918 0.001200 NO Predicted change in Energy=-1.157193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597001 0.745007 -1.071325 2 6 0 1.677494 -0.650101 -1.061451 3 6 0 1.572734 -1.310686 0.159777 4 6 0 2.106749 -0.674926 1.398433 5 6 0 2.022890 0.846290 1.385841 6 6 0 1.412243 1.400503 0.143736 7 1 0 1.463841 -2.407644 0.179103 8 1 0 1.656093 -1.212832 -2.007282 9 1 0 1.524628 1.292362 -2.023266 10 1 0 1.574038 -1.079608 2.299800 11 1 0 3.184632 -0.983984 1.500912 12 1 0 1.459450 1.207290 2.286872 13 1 0 3.063045 1.270318 1.467103 14 1 0 1.156991 2.472647 0.160332 15 6 0 -0.484593 -0.781670 0.551386 16 6 0 -0.566732 0.624102 0.546020 17 6 0 -1.257293 1.014488 -0.713928 18 8 0 -1.576217 -0.148770 -1.441257 19 1 0 -0.448731 -1.423635 1.435207 20 1 0 -0.605464 1.272617 1.425317 21 6 0 -1.129703 -1.260715 -0.702145 22 8 0 -1.346743 -2.357022 -1.193248 23 8 0 -1.595088 2.074442 -1.216048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397463 0.000000 3 C 2.396263 1.392388 0.000000 4 C 2.894090 2.497179 1.491184 0.000000 5 C 2.495857 2.889242 2.521590 1.523577 0.000000 6 C 1.392904 2.393284 2.715982 2.522699 1.490928 7 H 3.394188 2.161847 1.102520 2.214139 3.515230 8 H 2.170862 1.100782 2.170869 3.477259 3.985951 9 H 1.100466 2.172928 3.397624 3.989625 3.474083 10 H 3.833306 3.390160 2.152463 1.122502 2.178502 11 H 3.482297 2.991429 2.122167 1.125988 2.170896 12 H 3.392656 3.835193 3.298116 2.179692 1.122338 13 H 2.978062 3.464296 3.254491 2.168684 1.126200 14 H 2.166870 3.393409 3.806106 3.513139 2.212847 15 C 3.049093 2.700588 2.160048 2.728358 3.103874 16 C 2.704101 3.040412 2.910309 3.092181 2.731448 17 C 2.889177 3.391844 3.765481 4.316592 3.898323 18 O 3.317378 3.313944 3.718770 4.680269 4.683609 19 H 3.894962 3.369346 2.392865 2.663156 3.356174 20 H 3.370822 3.884940 3.608267 3.339124 2.662998 21 C 3.405016 2.895222 2.837001 3.902589 4.328741 22 O 4.278209 3.475192 3.383614 4.633882 5.316703 23 O 3.460892 4.261083 4.836020 5.300768 4.622548 6 7 8 9 10 6 C 0.000000 7 H 3.808661 0.000000 8 H 3.393502 2.498963 0.000000 9 H 2.172606 4.306294 2.508692 0.000000 10 H 3.290249 2.504632 4.309924 4.931286 0.000000 11 H 3.266354 2.595209 3.833566 4.511895 1.800383 12 H 2.152346 4.184550 4.933094 4.311470 2.289803 13 H 2.119763 4.212340 4.496321 3.814432 2.903907 14 H 1.102235 4.889964 4.304696 2.509248 4.167705 15 C 2.919939 2.564914 3.363811 3.868774 2.717293 16 C 2.163556 3.667334 3.851574 3.379583 3.249811 17 C 2.830374 4.462406 3.888642 3.087177 4.635109 18 O 3.720664 4.119470 3.449702 3.468549 4.978562 19 H 3.620342 2.490784 4.040477 4.819940 2.226538 20 H 2.393731 4.402204 4.803627 4.053443 3.323841 21 C 3.776121 2.969599 3.076741 3.912676 4.044094 22 O 4.849590 3.128145 3.314943 4.717171 4.729073 23 O 3.368568 5.602910 4.690672 3.316003 5.687933 11 12 13 14 15 11 H 0.000000 12 H 2.897528 0.000000 13 H 2.257832 1.802085 0.000000 14 H 4.225728 2.492946 2.605050 0.000000 15 C 3.795490 3.278288 4.199396 3.665828 0.000000 16 C 4.191717 2.734244 3.800167 2.556774 1.408180 17 C 5.350711 4.052489 4.846407 2.952850 2.329006 18 O 5.658589 4.995309 5.656423 4.111853 2.358566 19 H 3.660456 3.359799 4.426169 4.402801 1.092952 20 H 4.411666 2.238396 3.668748 2.479215 2.235724 21 C 4.852168 4.661436 5.356389 4.462155 1.488957 22 O 5.447668 5.717541 6.299309 5.605940 2.503754 23 O 6.291389 4.727854 5.435450 3.102729 3.537570 16 17 18 19 20 16 C 0.000000 17 C 1.488873 0.000000 18 O 2.359165 1.408506 0.000000 19 H 2.235577 3.349178 3.342237 0.000000 20 H 1.093269 2.251195 3.343642 2.700822 0.000000 21 C 2.329675 2.278808 1.407865 2.249120 3.349432 22 O 3.538441 3.406586 2.233953 2.930258 4.536591 23 O 2.503175 1.220546 2.234669 4.536500 2.932420 21 22 23 21 C 0.000000 22 O 1.220728 0.000000 23 O 3.406458 4.438476 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850273 -0.701139 -1.433555 2 6 0 -0.841715 0.696297 -1.434683 3 6 0 -1.297461 1.362083 -0.299884 4 6 0 -2.398201 0.774295 0.516515 5 6 0 -2.410076 -0.749235 0.514266 6 6 0 -1.312049 -1.353851 -0.292980 7 1 0 -1.145657 2.450223 -0.207922 8 1 0 -0.334568 1.246417 -2.242081 9 1 0 -0.362215 -1.262121 -2.244804 10 1 0 -2.341163 1.154488 1.571129 11 1 0 -3.371883 1.151271 0.094990 12 1 0 -2.371943 -1.135105 1.567496 13 1 0 -3.384546 -1.106454 0.077085 14 1 0 -1.161065 -2.439625 -0.178008 15 6 0 0.282366 0.709604 1.020808 16 6 0 0.272442 -0.698530 1.026458 17 6 0 1.458787 -1.144841 0.245347 18 8 0 2.157224 -0.011679 -0.215110 19 1 0 -0.135328 1.361990 1.791826 20 1 0 -0.155264 -1.338737 1.802627 21 6 0 1.478042 1.133883 0.241489 22 8 0 1.969776 2.209135 -0.062168 23 8 0 1.932058 -2.229174 -0.054600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588936 0.8573397 0.6502152 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5987667931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.009711 -0.000705 0.007463 Ang= 1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514724649627E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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 0.000344858 -0.000062485 0.000344145 2 6 0.000095689 0.000369092 -0.001002439 3 6 0.000730068 -0.000007129 0.000159742 4 6 -0.000550979 0.000056358 -0.000303847 5 6 0.000050379 -0.000225743 -0.000351136 6 6 0.000027629 -0.000467042 0.000232849 7 1 -0.000311782 0.000104226 0.000596387 8 1 0.000310582 -0.000008872 -0.000044715 9 1 -0.000392321 -0.000097300 -0.000051213 10 1 -0.000004136 -0.000040002 -0.000059415 11 1 -0.000012349 0.000065376 -0.000131633 12 1 0.000026081 -0.000115752 -0.000043242 13 1 -0.000085288 0.000184697 0.000131597 14 1 0.000424792 0.000107050 -0.000097575 15 6 0.000072867 -0.000266078 0.000838614 16 6 0.000015057 0.000318792 0.000540726 17 6 -0.000204919 0.000440161 0.000351647 18 8 -0.000570468 0.000321741 -0.001091256 19 1 -0.000194189 0.000104723 0.000192847 20 1 -0.000219337 -0.000276288 -0.000128026 21 6 0.000489276 -0.000746624 -0.000242148 22 8 -0.000000247 0.000161028 0.000242054 23 8 -0.000041262 0.000080068 -0.000083962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091256 RMS 0.000343997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989740 RMS 0.000183255 Search for a saddle point. Step number 117 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 103 104 105 106 107 110 111 112 113 114 115 116 117 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04150 0.00060 0.00352 0.00802 0.00911 Eigenvalues --- 0.01366 0.01410 0.01774 0.02115 0.02357 Eigenvalues --- 0.02847 0.03013 0.03210 0.03651 0.03744 Eigenvalues --- 0.03890 0.03931 0.04212 0.04380 0.04637 Eigenvalues --- 0.04808 0.05090 0.05355 0.05599 0.06311 Eigenvalues --- 0.06640 0.06790 0.06900 0.07601 0.09027 Eigenvalues --- 0.09666 0.09818 0.10265 0.11611 0.12997 Eigenvalues --- 0.14112 0.15137 0.16447 0.21184 0.22512 Eigenvalues --- 0.26810 0.29354 0.30438 0.34078 0.35052 Eigenvalues --- 0.36389 0.37920 0.38908 0.39608 0.39678 Eigenvalues --- 0.39721 0.40246 0.40563 0.41002 0.41947 Eigenvalues --- 0.44115 0.44466 0.46546 0.53365 0.59050 Eigenvalues --- 0.64592 0.93265 0.94955 Eigenvectors required to have negative eigenvalues: R8 R16 D14 D11 D70 1 -0.52663 -0.35421 -0.19926 -0.17679 -0.16887 D66 D17 D44 D81 D82 1 0.16012 0.15225 -0.15155 0.14325 0.14099 RFO step: Lambda0=1.187605528D-09 Lambda=-1.15336310D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03038145 RMS(Int)= 0.00037359 Iteration 2 RMS(Cart)= 0.00054269 RMS(Int)= 0.00011643 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64082 -0.00018 0.00000 -0.00106 -0.00092 2.63990 R2 2.63221 0.00003 0.00000 -0.00029 -0.00019 2.63201 R3 2.07958 0.00002 0.00000 0.00057 0.00057 2.08015 R4 2.63123 0.00073 0.00000 0.00278 0.00282 2.63405 R5 2.08018 0.00004 0.00000 -0.00046 -0.00046 2.07972 R6 2.81793 -0.00062 0.00000 -0.00403 -0.00402 2.81391 R7 2.08346 -0.00006 0.00000 -0.00064 -0.00064 2.08282 R8 4.08190 0.00025 0.00000 0.01207 0.01207 4.09397 R9 2.87914 -0.00035 0.00000 -0.00333 -0.00338 2.87576 R10 2.12122 -0.00003 0.00000 -0.00028 -0.00028 2.12094 R11 2.12781 -0.00004 0.00000 0.00048 0.00048 2.12829 R12 2.81745 -0.00040 0.00000 -0.00204 -0.00209 2.81536 R13 2.12091 -0.00009 0.00000 0.00038 0.00038 2.12130 R14 2.12821 0.00000 0.00000 -0.00027 -0.00027 2.12794 R15 2.08292 0.00000 0.00000 0.00023 0.00023 2.08315 R16 4.08853 0.00042 0.00000 -0.00486 -0.00491 4.08362 R17 2.66107 0.00005 0.00000 -0.00018 -0.00030 2.66078 R18 2.06538 0.00009 0.00000 -0.00016 -0.00016 2.06522 R19 2.81372 0.00043 0.00000 0.00065 0.00065 2.81438 R20 2.81356 0.00042 0.00000 0.00239 0.00237 2.81593 R21 2.06598 -0.00026 0.00000 -0.00140 -0.00140 2.06457 R22 2.66169 0.00060 0.00000 0.00228 0.00229 2.66398 R23 2.30650 0.00012 0.00000 -0.00001 -0.00001 2.30649 R24 2.66048 0.00099 0.00000 0.00387 0.00389 2.66437 R25 2.30684 -0.00024 0.00000 -0.00048 -0.00048 2.30636 A1 2.06154 0.00020 0.00000 0.00477 0.00468 2.06622 A2 2.10186 -0.00016 0.00000 -0.00314 -0.00311 2.09874 A3 2.10807 -0.00004 0.00000 -0.00245 -0.00241 2.10566 A4 2.06632 -0.00042 0.00000 -0.00602 -0.00615 2.06017 A5 2.09804 0.00019 0.00000 0.00355 0.00361 2.10165 A6 2.10554 0.00023 0.00000 0.00333 0.00339 2.10893 A7 2.09362 0.00002 0.00000 -0.00166 -0.00163 2.09199 A8 2.08844 0.00020 0.00000 0.01104 0.01113 2.09958 A9 1.68553 0.00026 0.00000 0.01497 0.01481 1.70034 A10 2.03198 -0.00019 0.00000 -0.00695 -0.00707 2.02491 A11 1.65698 -0.00022 0.00000 -0.01565 -0.01572 1.64125 A12 1.71775 -0.00014 0.00000 -0.00640 -0.00640 1.71135 A13 1.98134 0.00022 0.00000 0.00105 0.00086 1.98220 A14 1.92128 -0.00007 0.00000 0.00078 0.00085 1.92213 A15 1.87695 -0.00013 0.00000 -0.00258 -0.00253 1.87442 A16 1.91822 -0.00003 0.00000 0.00051 0.00050 1.91871 A17 1.90445 -0.00007 0.00000 -0.00015 -0.00002 1.90442 A18 1.85695 0.00007 0.00000 0.00026 0.00024 1.85718 A19 1.98294 -0.00005 0.00000 0.00028 0.00004 1.98298 A20 1.92000 -0.00001 0.00000 -0.00215 -0.00215 1.91785 A21 1.90128 0.00008 0.00000 0.00440 0.00454 1.90582 A22 1.92160 0.00002 0.00000 -0.00210 -0.00203 1.91957 A23 1.87385 0.00002 0.00000 0.00280 0.00286 1.87672 A24 1.85942 -0.00006 0.00000 -0.00325 -0.00328 1.85614 A25 2.09149 0.00002 0.00000 0.00527 0.00524 2.09673 A26 2.09624 -0.00007 0.00000 -0.00188 -0.00185 2.09439 A27 1.68570 0.00020 0.00000 -0.00106 -0.00116 1.68454 A28 2.03072 0.00000 0.00000 -0.00471 -0.00469 2.02603 A29 1.65724 -0.00009 0.00000 -0.00358 -0.00369 1.65355 A30 1.70564 0.00002 0.00000 0.00821 0.00837 1.71402 A31 1.87481 0.00006 0.00000 0.00871 0.00816 1.88297 A32 1.54230 0.00013 0.00000 0.01515 0.01538 1.55768 A33 1.75304 -0.00017 0.00000 -0.03210 -0.03178 1.72125 A34 2.20354 -0.00013 0.00000 -0.00598 -0.00601 2.19753 A35 1.86785 0.00000 0.00000 0.00129 0.00128 1.86913 A36 2.10138 0.00012 0.00000 0.00719 0.00725 2.10863 A37 1.88136 -0.00020 0.00000 -0.00981 -0.01029 1.87107 A38 1.74447 0.00003 0.00000 0.01666 0.01684 1.76131 A39 1.53987 0.00022 0.00000 0.00422 0.00445 1.54432 A40 1.86715 0.00016 0.00000 -0.00039 -0.00033 1.86682 A41 2.20331 -0.00013 0.00000 -0.00096 -0.00091 2.20240 A42 2.10441 -0.00007 0.00000 -0.00377 -0.00390 2.10051 A43 1.90229 0.00011 0.00000 0.00047 0.00042 1.90272 A44 2.35210 -0.00001 0.00000 0.00015 0.00017 2.35226 A45 2.02875 -0.00010 0.00000 -0.00058 -0.00056 2.02819 A46 1.88534 -0.00036 0.00000 -0.00116 -0.00116 1.88418 A47 1.90211 0.00010 0.00000 -0.00025 -0.00027 1.90184 A48 2.35275 -0.00019 0.00000 -0.00085 -0.00086 2.35189 A49 2.02831 0.00009 0.00000 0.00105 0.00105 2.02936 D1 -0.00298 0.00007 0.00000 0.00384 0.00383 0.00085 D2 2.96534 0.00011 0.00000 0.00977 0.00973 2.97507 D3 -2.98195 0.00011 0.00000 0.00967 0.00970 -2.97225 D4 -0.01363 0.00015 0.00000 0.01560 0.01560 0.00197 D5 0.59170 -0.00004 0.00000 -0.01597 -0.01602 0.57568 D6 -2.94228 -0.00019 0.00000 -0.02085 -0.02082 -2.96310 D7 -1.14624 -0.00006 0.00000 -0.01226 -0.01210 -1.15834 D8 -2.71312 -0.00009 0.00000 -0.02189 -0.02197 -2.73509 D9 0.03608 -0.00024 0.00000 -0.02676 -0.02677 0.00931 D10 1.83213 -0.00011 0.00000 -0.01818 -0.01806 1.81407 D11 -0.58238 0.00000 0.00000 -0.00954 -0.00950 -0.59188 D12 2.96387 -0.00006 0.00000 -0.01475 -0.01476 2.94912 D13 1.15561 -0.00010 0.00000 -0.01923 -0.01939 1.13622 D14 2.73326 -0.00004 0.00000 -0.01551 -0.01544 2.71782 D15 -0.00367 -0.00009 0.00000 -0.02073 -0.02070 -0.02437 D16 -1.81193 -0.00014 0.00000 -0.02520 -0.02533 -1.83726 D17 0.55282 0.00001 0.00000 0.02812 0.02817 0.58099 D18 2.71137 0.00007 0.00000 0.03015 0.03010 2.74147 D19 -1.55570 0.00005 0.00000 0.02944 0.02941 -1.52628 D20 -2.98077 0.00014 0.00000 0.03718 0.03725 -2.94352 D21 -0.82222 0.00020 0.00000 0.03922 0.03918 -0.78304 D22 1.19390 0.00018 0.00000 0.03851 0.03850 1.23240 D23 -1.20142 -0.00016 0.00000 0.02035 0.02060 -1.18082 D24 0.95714 -0.00010 0.00000 0.02239 0.02253 0.97966 D25 2.97325 -0.00013 0.00000 0.02168 0.02184 2.99510 D26 -1.00663 0.00001 0.00000 0.04621 0.04643 -0.96019 D27 3.04833 0.00009 0.00000 0.04513 0.04514 3.09347 D28 0.94291 -0.00005 0.00000 0.03724 0.03737 0.98028 D29 1.10455 0.00003 0.00000 0.04414 0.04422 1.14877 D30 -1.12368 0.00011 0.00000 0.04307 0.04293 -1.08075 D31 3.05409 -0.00002 0.00000 0.03518 0.03515 3.08924 D32 -3.12497 -0.00023 0.00000 0.03256 0.03274 -3.09223 D33 0.92998 -0.00015 0.00000 0.03149 0.03145 0.96143 D34 -1.17543 -0.00028 0.00000 0.02360 0.02367 -1.15176 D35 0.00928 0.00008 0.00000 -0.03628 -0.03627 -0.02699 D36 2.17246 0.00006 0.00000 -0.04050 -0.04056 2.13190 D37 -2.07857 0.00003 0.00000 -0.04309 -0.04312 -2.12169 D38 -2.15094 0.00004 0.00000 -0.03846 -0.03839 -2.18933 D39 0.01224 0.00002 0.00000 -0.04268 -0.04268 -0.03044 D40 2.04439 -0.00001 0.00000 -0.04527 -0.04524 1.99915 D41 2.10225 0.00001 0.00000 -0.03898 -0.03894 2.06331 D42 -2.01776 -0.00001 0.00000 -0.04320 -0.04323 -2.06099 D43 0.01439 -0.00004 0.00000 -0.04579 -0.04579 -0.03139 D44 -0.56985 -0.00007 0.00000 0.03356 0.03353 -0.53632 D45 2.94986 0.00008 0.00000 0.03775 0.03764 2.98750 D46 1.18432 0.00011 0.00000 0.03121 0.03096 1.21529 D47 -2.73216 -0.00004 0.00000 0.03781 0.03789 -2.69427 D48 0.78756 0.00012 0.00000 0.04199 0.04200 0.82956 D49 -0.97799 0.00015 0.00000 0.03545 0.03532 -0.94266 D50 1.53353 0.00001 0.00000 0.04121 0.04126 1.57479 D51 -1.22994 0.00017 0.00000 0.04539 0.04537 -1.18457 D52 -2.99548 0.00019 0.00000 0.03885 0.03869 -2.95679 D53 1.00229 0.00009 0.00000 0.04196 0.04184 1.04413 D54 -0.94504 -0.00003 0.00000 0.03858 0.03859 -0.90645 D55 -3.05246 0.00000 0.00000 0.04049 0.04041 -3.01205 D56 -1.10679 0.00006 0.00000 0.03742 0.03737 -1.06942 D57 -3.05412 -0.00007 0.00000 0.03404 0.03412 -3.02000 D58 1.12165 -0.00004 0.00000 0.03596 0.03594 1.15759 D59 3.12605 0.00007 0.00000 0.04157 0.04151 -3.11563 D60 1.17872 -0.00005 0.00000 0.03819 0.03825 1.21697 D61 -0.92870 -0.00002 0.00000 0.04010 0.04008 -0.88863 D62 0.00290 -0.00008 0.00000 -0.05063 -0.05054 -0.04763 D63 1.86559 -0.00007 0.00000 -0.03606 -0.03596 1.82962 D64 -1.76414 -0.00015 0.00000 -0.04783 -0.04768 -1.81182 D65 1.76796 0.00007 0.00000 -0.02631 -0.02639 1.74157 D66 -2.65254 0.00009 0.00000 -0.01173 -0.01181 -2.66436 D67 0.00092 0.00000 0.00000 -0.02350 -0.02353 -0.02262 D68 -1.86702 0.00009 0.00000 -0.01860 -0.01861 -1.88562 D69 -0.00433 0.00010 0.00000 -0.00403 -0.00403 -0.00837 D70 2.64913 0.00002 0.00000 -0.01580 -0.01575 2.63337 D71 -1.94667 -0.00008 0.00000 0.00772 0.00800 -1.93867 D72 1.20246 0.00006 0.00000 0.01572 0.01595 1.21841 D73 0.00825 -0.00009 0.00000 0.00468 0.00462 0.01287 D74 -3.12581 0.00006 0.00000 0.01268 0.01257 -3.11324 D75 2.69112 -0.00015 0.00000 0.00750 0.00754 2.69866 D76 -0.44293 -0.00001 0.00000 0.01550 0.01549 -0.42744 D77 1.95748 -0.00025 0.00000 -0.00202 -0.00237 1.95511 D78 -1.19498 -0.00015 0.00000 0.00187 0.00159 -1.19338 D79 -0.00092 -0.00009 0.00000 0.00213 0.00219 0.00127 D80 3.12980 0.00001 0.00000 0.00602 0.00616 3.13596 D81 -2.68766 0.00001 0.00000 0.01222 0.01217 -2.67550 D82 0.44306 0.00011 0.00000 0.01611 0.01613 0.45919 D83 0.00611 0.00003 0.00000 0.00081 0.00070 0.00681 D84 -3.12688 -0.00005 0.00000 -0.00227 -0.00244 -3.12932 D85 -0.00882 0.00003 0.00000 -0.00332 -0.00322 -0.01203 D86 3.12682 -0.00008 0.00000 -0.00966 -0.00952 3.11730 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.133316 0.001800 NO RMS Displacement 0.030406 0.001200 NO Predicted change in Energy=-6.266856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.601673 0.758299 -1.067459 2 6 0 1.678042 -0.636541 -1.078998 3 6 0 1.567026 -1.308904 0.136939 4 6 0 2.110377 -0.691131 1.378072 5 6 0 2.009400 0.827189 1.396659 6 6 0 1.420263 1.401416 0.154583 7 1 0 1.439749 -2.403519 0.157439 8 1 0 1.663448 -1.187484 -2.031591 9 1 0 1.524356 1.317261 -2.012593 10 1 0 1.597239 -1.119822 2.279511 11 1 0 3.193482 -0.989713 1.456509 12 1 0 1.417980 1.159585 2.290993 13 1 0 3.039689 1.265311 1.517303 14 1 0 1.188172 2.478731 0.181371 15 6 0 -0.481385 -0.756908 0.575970 16 6 0 -0.568899 0.647808 0.535428 17 6 0 -1.254379 1.004044 -0.738812 18 8 0 -1.567576 -0.179141 -1.438304 19 1 0 -0.438015 -1.370619 1.479209 20 1 0 -0.625376 1.315779 1.398120 21 6 0 -1.122325 -1.271463 -0.665986 22 8 0 -1.342782 -2.381583 -1.122700 23 8 0 -1.588894 2.049878 -1.271774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396976 0.000000 3 C 2.392719 1.393880 0.000000 4 C 2.887949 2.495414 1.489055 0.000000 5 C 2.498573 2.895027 2.519024 1.521788 0.000000 6 C 1.392801 2.396130 2.714348 2.520305 1.489823 7 H 3.394656 2.169741 1.102181 2.207252 3.506800 8 H 2.172427 1.100538 2.174067 3.474467 3.991427 9 H 1.100770 2.170842 3.393972 3.984177 3.478281 10 H 3.837912 3.394065 2.151111 1.122354 2.177190 11 H 3.458297 2.974910 2.118610 1.126242 2.169508 12 H 3.387326 3.827603 3.279573 2.176692 1.122541 13 H 3.000990 3.494553 3.271196 2.170408 1.126055 14 H 2.165744 3.396089 3.806794 3.511493 2.208831 15 C 3.055462 2.723332 2.166434 2.713839 3.063806 16 C 2.700525 3.050355 2.923985 3.111483 2.724247 17 C 2.885383 3.377327 3.751932 4.321620 3.904328 18 O 3.325727 3.297325 3.685578 4.660627 4.673807 19 H 3.895913 3.400146 2.413646 2.639363 3.290443 20 H 3.368918 3.905560 3.645019 3.392998 2.679696 21 C 3.420714 2.900993 2.806902 3.868504 4.297272 22 O 4.304849 3.488905 3.347284 4.586480 5.280200 23 O 3.448136 4.234015 4.819307 5.312196 4.643622 6 7 8 9 10 6 C 0.000000 7 H 3.804986 0.000000 8 H 3.397190 2.514088 0.000000 9 H 2.171305 4.308178 2.508675 0.000000 10 H 3.302012 2.485130 4.312142 4.936278 0.000000 11 H 3.249125 2.600387 3.814048 4.488071 1.800626 12 H 2.150055 4.153100 4.924807 4.307787 2.286474 13 H 2.120865 4.227215 4.528233 3.841757 2.889720 14 H 1.102357 4.888786 4.308622 2.505096 4.185584 15 C 2.907266 2.564615 3.403687 3.876317 2.711906 16 C 2.160956 3.672620 3.865392 3.364861 3.295223 17 C 2.847766 4.435435 3.871406 3.072782 4.663991 18 O 3.736660 4.066726 3.436315 3.482681 4.972231 19 H 3.590544 2.517927 4.095779 4.823719 2.201282 20 H 2.395487 4.431389 4.823687 4.031663 3.413066 21 C 3.779202 2.919556 3.103621 3.939512 4.011854 22 O 4.855610 3.062959 3.359967 4.763804 4.670204 23 O 3.392643 5.572080 4.651405 3.282966 5.728007 11 12 13 14 15 11 H 0.000000 12 H 2.910027 0.000000 13 H 2.261079 1.799921 0.000000 14 H 4.204444 2.498693 2.585579 0.000000 15 C 3.786053 3.197161 4.168146 3.662307 0.000000 16 C 4.205398 2.700298 3.790421 2.562213 1.408023 17 C 5.345837 4.042947 4.857709 2.997916 2.329619 18 O 5.630688 4.961188 5.661178 4.157136 2.360281 19 H 3.651490 3.241241 4.363943 4.375656 1.092868 20 H 4.461209 2.235380 3.667349 2.474246 2.234434 21 C 4.817734 4.594221 5.340817 4.485573 1.489304 22 O 5.400677 5.640477 6.282953 5.632848 2.503408 23 O 6.289179 4.746285 5.460611 3.163485 3.538190 16 17 18 19 20 16 C 0.000000 17 C 1.490126 0.000000 18 O 2.361529 1.409719 0.000000 19 H 2.232016 3.350386 3.347746 0.000000 20 H 1.092526 2.249289 3.341830 2.694144 0.000000 21 C 2.330938 2.280498 1.409926 2.253879 3.346836 22 O 3.539137 3.408468 2.236267 2.934379 4.532074 23 O 2.504430 1.220540 2.235333 4.537866 2.931825 21 22 23 21 C 0.000000 22 O 1.220474 0.000000 23 O 3.408221 4.440793 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857171 -0.749152 -1.415880 2 6 0 -0.836372 0.646891 -1.462497 3 6 0 -1.282019 1.346594 -0.342356 4 6 0 -2.388830 0.792960 0.485740 5 6 0 -2.398726 -0.727424 0.550335 6 6 0 -1.321571 -1.366115 -0.256749 7 1 0 -1.115896 2.433303 -0.263174 8 1 0 -0.334813 1.169291 -2.291184 9 1 0 -0.369624 -1.337765 -2.208046 10 1 0 -2.345988 1.219754 1.522895 11 1 0 -3.357420 1.149259 0.034846 12 1 0 -2.328747 -1.064645 1.618738 13 1 0 -3.384667 -1.108092 0.161734 14 1 0 -1.194588 -2.452811 -0.121994 15 6 0 0.269188 0.701963 1.025723 16 6 0 0.282518 -0.705983 1.031993 17 6 0 1.472299 -1.132951 0.242946 18 8 0 2.151373 0.012276 -0.220326 19 1 0 -0.165332 1.342293 1.797428 20 1 0 -0.120622 -1.351417 1.815897 21 6 0 1.455784 1.147487 0.243722 22 8 0 1.933032 2.231412 -0.051061 23 8 0 1.958982 -2.209286 -0.064238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2555145 0.8601782 0.6526105 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7285169925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006272 -0.000407 -0.002830 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514134881833E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 0.000164936 0.000727629 -0.000387019 2 6 -0.000514902 -0.001140975 0.001657965 3 6 -0.000106858 -0.000002496 -0.000835378 4 6 0.001108626 0.000007177 0.000822774 5 6 0.000314223 0.000663215 0.000578052 6 6 -0.000208833 0.000166647 -0.000574685 7 1 -0.000131588 -0.000101279 -0.000649735 8 1 -0.000141836 0.000013750 0.000101401 9 1 0.000129921 0.000063308 -0.000015421 10 1 0.000115880 -0.000054004 0.000192238 11 1 0.000119498 0.000036787 0.000087862 12 1 -0.000036079 0.000109561 0.000136865 13 1 0.000115386 -0.000150827 -0.000095971 14 1 -0.000165801 0.000025893 -0.000188337 15 6 -0.000778096 -0.000251295 -0.001106287 16 6 -0.000395264 -0.000248516 -0.000543333 17 6 0.000250346 -0.000690851 -0.000445271 18 8 0.000464748 0.000078696 0.000799409 19 1 -0.000001471 -0.000356480 -0.000418951 20 1 0.000190503 0.000231759 0.000318053 21 6 -0.000549590 0.001041920 0.000643190 22 8 0.000174078 0.000041942 -0.000270125 23 8 -0.000117829 -0.000211564 0.000192706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657965 RMS 0.000483526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001510289 RMS 0.000292574 Search for a saddle point. Step number 118 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 103 104 105 106 107 110 112 113 114 116 117 118 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04144 0.00074 0.00390 0.00647 0.00848 Eigenvalues --- 0.01284 0.01413 0.01779 0.02118 0.02405 Eigenvalues --- 0.02827 0.03016 0.03210 0.03647 0.03755 Eigenvalues --- 0.03882 0.03942 0.04229 0.04369 0.04621 Eigenvalues --- 0.04809 0.05112 0.05431 0.05606 0.06332 Eigenvalues --- 0.06665 0.06799 0.06948 0.07591 0.09038 Eigenvalues --- 0.09664 0.09831 0.10303 0.11623 0.13008 Eigenvalues --- 0.14021 0.15187 0.16462 0.21176 0.22427 Eigenvalues --- 0.26896 0.29355 0.30471 0.34102 0.35123 Eigenvalues --- 0.36444 0.37921 0.38933 0.39609 0.39678 Eigenvalues --- 0.39726 0.40250 0.40587 0.41046 0.41973 Eigenvalues --- 0.44169 0.44479 0.46608 0.53390 0.59044 Eigenvalues --- 0.64653 0.93265 0.94969 Eigenvectors required to have negative eigenvalues: R8 R16 D14 D11 D70 1 -0.53971 -0.34275 -0.19609 -0.18088 -0.16271 D17 D66 D44 D5 D50 1 0.16078 0.15894 -0.15308 0.14688 -0.13902 RFO step: Lambda0=9.061595442D-07 Lambda=-1.68659134D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02463907 RMS(Int)= 0.00023197 Iteration 2 RMS(Cart)= 0.00033232 RMS(Int)= 0.00007840 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63990 0.00051 0.00000 0.00060 0.00069 2.64059 R2 2.63201 -0.00026 0.00000 -0.00004 0.00000 2.63202 R3 2.08015 0.00004 0.00000 -0.00023 -0.00023 2.07992 R4 2.63405 -0.00136 0.00000 -0.00176 -0.00173 2.63233 R5 2.07972 -0.00009 0.00000 0.00024 0.00024 2.07996 R6 2.81391 0.00151 0.00000 0.00261 0.00261 2.81651 R7 2.08282 0.00010 0.00000 0.00028 0.00028 2.08310 R8 4.09397 0.00035 0.00000 -0.00394 -0.00395 4.09002 R9 2.87576 0.00072 0.00000 0.00234 0.00231 2.87807 R10 2.12094 0.00012 0.00000 0.00016 0.00016 2.12110 R11 2.12829 0.00011 0.00000 -0.00022 -0.00022 2.12807 R12 2.81536 0.00090 0.00000 0.00156 0.00154 2.81690 R13 2.12130 0.00016 0.00000 -0.00019 -0.00019 2.12110 R14 2.12794 0.00004 0.00000 0.00013 0.00013 2.12807 R15 2.08315 0.00006 0.00000 -0.00005 -0.00005 2.08310 R16 4.08362 0.00033 0.00000 0.00051 0.00049 4.08411 R17 2.66078 0.00018 0.00000 0.00037 0.00031 2.66108 R18 2.06522 -0.00015 0.00000 0.00008 0.00008 2.06531 R19 2.81438 -0.00068 0.00000 -0.00027 -0.00027 2.81411 R20 2.81593 -0.00037 0.00000 -0.00158 -0.00159 2.81434 R21 2.06457 0.00038 0.00000 0.00070 0.00070 2.06527 R22 2.66398 -0.00091 0.00000 -0.00141 -0.00140 2.66259 R23 2.30649 -0.00023 0.00000 0.00004 0.00004 2.30653 R24 2.66437 -0.00079 0.00000 -0.00103 -0.00101 2.66336 R25 2.30636 0.00003 0.00000 0.00008 0.00008 2.30644 A1 2.06622 -0.00036 0.00000 -0.00267 -0.00272 2.06350 A2 2.09874 0.00020 0.00000 0.00124 0.00126 2.10001 A3 2.10566 0.00015 0.00000 0.00152 0.00154 2.10721 A4 2.06017 0.00073 0.00000 0.00337 0.00330 2.06347 A5 2.10165 -0.00032 0.00000 -0.00194 -0.00191 2.09974 A6 2.10893 -0.00040 0.00000 -0.00186 -0.00182 2.10711 A7 2.09199 -0.00010 0.00000 0.00086 0.00089 2.09287 A8 2.09958 -0.00030 0.00000 -0.00515 -0.00513 2.09445 A9 1.70034 -0.00052 0.00000 -0.01120 -0.01131 1.68903 A10 2.02491 0.00036 0.00000 0.00396 0.00392 2.02883 A11 1.64125 0.00070 0.00000 0.01177 0.01171 1.65297 A12 1.71135 -0.00006 0.00000 0.00110 0.00115 1.71250 A13 1.98220 -0.00045 0.00000 -0.00005 -0.00014 1.98207 A14 1.92213 0.00019 0.00000 -0.00049 -0.00046 1.92167 A15 1.87442 0.00022 0.00000 0.00077 0.00080 1.87522 A16 1.91871 0.00008 0.00000 -0.00005 -0.00007 1.91864 A17 1.90442 0.00011 0.00000 -0.00050 -0.00042 1.90400 A18 1.85718 -0.00013 0.00000 0.00035 0.00034 1.85752 A19 1.98298 0.00003 0.00000 -0.00064 -0.00075 1.98223 A20 1.91785 -0.00005 0.00000 0.00115 0.00113 1.91898 A21 1.90582 -0.00003 0.00000 -0.00216 -0.00208 1.90374 A22 1.91957 0.00005 0.00000 0.00147 0.00150 1.92107 A23 1.87672 -0.00003 0.00000 -0.00111 -0.00108 1.87563 A24 1.85614 0.00004 0.00000 0.00133 0.00132 1.85746 A25 2.09673 0.00002 0.00000 -0.00345 -0.00346 2.09327 A26 2.09439 0.00001 0.00000 0.00029 0.00032 2.09472 A27 1.68454 -0.00040 0.00000 0.00435 0.00426 1.68880 A28 2.02603 -0.00005 0.00000 0.00341 0.00341 2.02944 A29 1.65355 0.00045 0.00000 0.00146 0.00140 1.65494 A30 1.71402 0.00003 0.00000 -0.00668 -0.00656 1.70746 A31 1.88297 -0.00015 0.00000 -0.00448 -0.00485 1.87812 A32 1.55768 -0.00018 0.00000 -0.01117 -0.01101 1.54667 A33 1.72125 0.00035 0.00000 0.02120 0.02139 1.74264 A34 2.19753 0.00028 0.00000 0.00451 0.00452 2.20205 A35 1.86913 -0.00017 0.00000 -0.00136 -0.00137 1.86776 A36 2.10863 -0.00010 0.00000 -0.00482 -0.00480 2.10383 A37 1.87107 0.00021 0.00000 0.00656 0.00621 1.87728 A38 1.76131 -0.00003 0.00000 -0.01534 -0.01519 1.74612 A39 1.54432 -0.00013 0.00000 -0.00042 -0.00026 1.54406 A40 1.86682 -0.00020 0.00000 0.00075 0.00078 1.86760 A41 2.20240 0.00012 0.00000 -0.00013 -0.00010 2.20231 A42 2.10051 0.00007 0.00000 0.00353 0.00346 2.10397 A43 1.90272 0.00007 0.00000 0.00000 -0.00003 1.90269 A44 2.35226 -0.00003 0.00000 -0.00022 -0.00020 2.35206 A45 2.02819 -0.00004 0.00000 0.00020 0.00022 2.02841 A46 1.88418 0.00015 0.00000 0.00004 0.00004 1.88422 A47 1.90184 0.00016 0.00000 0.00065 0.00063 1.90248 A48 2.35189 0.00011 0.00000 0.00045 0.00045 2.35234 A49 2.02936 -0.00026 0.00000 -0.00104 -0.00103 2.02833 D1 0.00085 -0.00009 0.00000 -0.00187 -0.00188 -0.00103 D2 2.97507 -0.00010 0.00000 -0.00485 -0.00489 2.97017 D3 -2.97225 -0.00002 0.00000 -0.00265 -0.00261 -2.97486 D4 0.00197 -0.00002 0.00000 -0.00563 -0.00563 -0.00366 D5 0.57568 0.00025 0.00000 0.01127 0.01126 0.58695 D6 -2.96310 0.00017 0.00000 0.01278 0.01281 -2.95029 D7 -1.15834 -0.00004 0.00000 0.00765 0.00778 -1.15056 D8 -2.73509 0.00018 0.00000 0.01202 0.01197 -2.72312 D9 0.00931 0.00010 0.00000 0.01353 0.01352 0.02283 D10 1.81407 -0.00011 0.00000 0.00840 0.00849 1.82256 D11 -0.59188 -0.00014 0.00000 0.00493 0.00493 -0.58695 D12 2.94912 -0.00013 0.00000 0.00497 0.00495 2.95407 D13 1.13622 0.00035 0.00000 0.01220 0.01206 1.14829 D14 2.71782 -0.00014 0.00000 0.00792 0.00796 2.72578 D15 -0.02437 -0.00013 0.00000 0.00797 0.00799 -0.01638 D16 -1.83726 0.00035 0.00000 0.01520 0.01510 -1.82216 D17 0.58099 0.00007 0.00000 -0.01762 -0.01759 0.56339 D18 2.74147 -0.00001 0.00000 -0.01810 -0.01814 2.72333 D19 -1.52628 0.00006 0.00000 -0.01750 -0.01753 -1.54382 D20 -2.94352 -0.00008 0.00000 -0.01965 -0.01960 -2.96311 D21 -0.78304 -0.00016 0.00000 -0.02013 -0.02014 -0.80318 D22 1.23240 -0.00009 0.00000 -0.01954 -0.01954 1.21286 D23 -1.18082 0.00027 0.00000 -0.01174 -0.01157 -1.19239 D24 0.97966 0.00019 0.00000 -0.01222 -0.01212 0.96754 D25 2.99510 0.00026 0.00000 -0.01162 -0.01151 2.98358 D26 -0.96019 -0.00016 0.00000 -0.03895 -0.03883 -0.99902 D27 3.09347 -0.00036 0.00000 -0.03831 -0.03829 3.05518 D28 0.98028 -0.00025 0.00000 -0.03314 -0.03307 0.94721 D29 1.14877 -0.00020 0.00000 -0.03758 -0.03753 1.11124 D30 -1.08075 -0.00040 0.00000 -0.03695 -0.03700 -1.11775 D31 3.08924 -0.00029 0.00000 -0.03178 -0.03178 3.05746 D32 -3.09223 0.00030 0.00000 -0.03108 -0.03101 -3.12324 D33 0.96143 0.00010 0.00000 -0.03044 -0.03048 0.93095 D34 -1.15176 0.00021 0.00000 -0.02527 -0.02525 -1.17701 D35 -0.02699 -0.00010 0.00000 0.02416 0.02417 -0.00282 D36 2.13190 -0.00005 0.00000 0.02650 0.02646 2.15836 D37 -2.12169 -0.00005 0.00000 0.02752 0.02749 -2.09420 D38 -2.18933 -0.00008 0.00000 0.02488 0.02492 -2.16441 D39 -0.03044 -0.00003 0.00000 0.02722 0.02722 -0.00323 D40 1.99915 -0.00003 0.00000 0.02823 0.02825 2.02740 D41 2.06331 -0.00003 0.00000 0.02476 0.02479 2.08811 D42 -2.06099 0.00002 0.00000 0.02711 0.02709 -2.03390 D43 -0.03139 0.00001 0.00000 0.02812 0.02812 -0.00327 D44 -0.53632 -0.00005 0.00000 -0.02305 -0.02307 -0.55939 D45 2.98750 0.00002 0.00000 -0.02389 -0.02396 2.96355 D46 1.21529 -0.00024 0.00000 -0.01773 -0.01790 1.19739 D47 -2.69427 -0.00005 0.00000 -0.02521 -0.02516 -2.71943 D48 0.82956 0.00002 0.00000 -0.02605 -0.02605 0.80351 D49 -0.94266 -0.00024 0.00000 -0.01990 -0.01999 -0.96265 D50 1.57479 -0.00009 0.00000 -0.02695 -0.02691 1.54788 D51 -1.18457 -0.00003 0.00000 -0.02779 -0.02780 -1.21237 D52 -2.95679 -0.00029 0.00000 -0.02163 -0.02174 -2.97853 D53 1.04413 -0.00015 0.00000 -0.03589 -0.03596 1.00817 D54 -0.90645 0.00001 0.00000 -0.03259 -0.03259 -0.93904 D55 -3.01205 -0.00003 0.00000 -0.03483 -0.03487 -3.04692 D56 -1.06942 -0.00019 0.00000 -0.03335 -0.03340 -1.10282 D57 -3.02000 -0.00003 0.00000 -0.03006 -0.03003 -3.05003 D58 1.15759 -0.00007 0.00000 -0.03230 -0.03231 1.12527 D59 -3.11563 -0.00024 0.00000 -0.03603 -0.03608 3.13148 D60 1.21697 -0.00007 0.00000 -0.03274 -0.03271 1.18426 D61 -0.88863 -0.00012 0.00000 -0.03498 -0.03499 -0.92362 D62 -0.04763 0.00024 0.00000 0.04255 0.04258 -0.00505 D63 1.82962 0.00022 0.00000 0.02832 0.02837 1.85799 D64 -1.81182 0.00019 0.00000 0.03787 0.03796 -1.77386 D65 1.74157 0.00002 0.00000 0.02628 0.02621 1.76778 D66 -2.66436 0.00000 0.00000 0.01205 0.01200 -2.65236 D67 -0.02262 -0.00003 0.00000 0.02160 0.02159 -0.00103 D68 -1.88562 -0.00002 0.00000 0.02106 0.02104 -1.86459 D69 -0.00837 -0.00004 0.00000 0.00683 0.00683 -0.00154 D70 2.63337 -0.00007 0.00000 0.01638 0.01641 2.64979 D71 -1.93867 0.00012 0.00000 -0.00995 -0.00972 -1.94840 D72 1.21841 -0.00010 0.00000 -0.01498 -0.01479 1.20361 D73 0.01287 0.00005 0.00000 -0.00690 -0.00694 0.00593 D74 -3.11324 -0.00017 0.00000 -0.01193 -0.01201 -3.12525 D75 2.69866 0.00014 0.00000 -0.00873 -0.00871 2.68995 D76 -0.42744 -0.00008 0.00000 -0.01376 -0.01378 -0.44123 D77 1.95511 0.00018 0.00000 -0.00344 -0.00368 1.95143 D78 -1.19338 0.00002 0.00000 -0.00572 -0.00591 -1.19930 D79 0.00127 0.00003 0.00000 -0.00464 -0.00460 -0.00332 D80 3.13596 -0.00013 0.00000 -0.00692 -0.00683 3.12913 D81 -2.67550 0.00003 0.00000 -0.01233 -0.01237 -2.68787 D82 0.45919 -0.00013 0.00000 -0.01461 -0.01460 0.44459 D83 0.00681 0.00000 0.00000 0.00031 0.00023 0.00704 D84 -3.12932 0.00013 0.00000 0.00211 0.00200 -3.12732 D85 -0.01203 -0.00003 0.00000 0.00395 0.00403 -0.00800 D86 3.11730 0.00014 0.00000 0.00794 0.00805 3.12535 Item Value Threshold Converged? Maximum Force 0.001510 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.114122 0.001800 NO RMS Displacement 0.024633 0.001200 NO Predicted change in Energy=-8.766927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597429 0.743760 -1.071822 2 6 0 1.679452 -0.651159 -1.066062 3 6 0 1.572874 -1.312371 0.155329 4 6 0 2.109369 -0.678480 1.392969 5 6 0 2.017339 0.841737 1.387465 6 6 0 1.412274 1.397846 0.143822 7 1 0 1.455298 -2.408121 0.180520 8 1 0 1.663169 -1.212414 -2.012737 9 1 0 1.519402 1.291873 -2.023086 10 1 0 1.584867 -1.090273 2.295848 11 1 0 3.189861 -0.981735 1.486405 12 1 0 1.443742 1.193931 2.285696 13 1 0 3.053125 1.273502 1.481719 14 1 0 1.163539 2.471626 0.160022 15 6 0 -0.484627 -0.774831 0.557971 16 6 0 -0.567740 0.630852 0.546457 17 6 0 -1.257261 1.016076 -0.716130 18 8 0 -1.572312 -0.150091 -1.441405 19 1 0 -0.449580 -1.411628 1.445507 20 1 0 -0.609747 1.281904 1.423262 21 6 0 -1.124573 -1.259472 -0.696301 22 8 0 -1.339127 -2.357953 -1.183091 23 8 0 -1.595508 2.073894 -1.222467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397340 0.000000 3 C 2.394614 1.392967 0.000000 4 C 2.891374 2.496478 1.490435 0.000000 5 C 2.496801 2.891834 2.521090 1.523011 0.000000 6 C 1.392804 2.394499 2.714996 2.521396 1.490640 7 H 3.394542 2.165901 1.102328 2.211221 3.512006 8 H 2.171694 1.100666 2.172246 3.476062 3.988276 9 H 1.100646 2.171839 3.395651 3.987454 3.475978 10 H 3.834714 3.391785 2.152044 1.122437 2.178269 11 H 3.472419 2.984242 2.120314 1.126125 2.170173 12 H 3.391047 3.833301 3.291912 2.178519 1.122440 13 H 2.986679 3.475987 3.261471 2.169974 1.126126 14 H 2.165923 3.394294 3.806075 3.512538 2.211815 15 C 3.049147 2.708508 2.164343 2.726778 3.092117 16 C 2.705463 3.048547 2.917417 3.098039 2.726610 17 C 2.889624 3.395056 3.767064 4.319029 3.895961 18 O 3.314033 3.311483 3.713845 4.676285 4.676732 19 H 3.895239 3.379211 2.400985 2.662420 3.341663 20 H 3.374413 3.895369 3.619634 3.352255 2.663946 21 C 3.400477 2.892978 2.829185 3.893710 4.316106 22 O 4.272746 3.469677 3.371106 4.620479 5.302041 23 O 3.462196 4.263302 4.837743 5.304921 4.624135 6 7 8 9 10 6 C 0.000000 7 H 3.806387 0.000000 8 H 3.395166 2.506651 0.000000 9 H 2.172142 4.306965 2.508432 0.000000 10 H 3.294198 2.495621 4.311026 4.932758 0.000000 11 H 3.259563 2.597811 3.824656 4.502917 1.800828 12 H 2.151789 4.172131 4.931041 4.310560 2.288581 13 H 2.120807 4.219066 4.508101 3.825742 2.899314 14 H 1.102331 4.888504 4.306119 2.506874 4.174493 15 C 2.913809 2.563867 3.378320 3.866427 2.720758 16 C 2.161215 3.669053 3.863167 3.375747 3.264408 17 C 2.830492 4.459493 3.895673 3.081243 4.646117 18 O 3.717097 4.110445 3.453012 3.460681 4.981845 19 H 3.613036 2.494344 4.057443 4.818397 2.228300 20 H 2.395616 4.407392 4.816000 4.051011 3.347381 21 C 3.768652 2.957016 3.083298 3.906447 4.040130 22 O 4.841170 3.109785 3.318788 4.711477 4.718026 23 O 3.372024 5.600380 4.695032 3.309867 5.701340 11 12 13 14 15 11 H 0.000000 12 H 2.901951 0.000000 13 H 2.259384 1.800784 0.000000 14 H 4.217935 2.495898 2.598638 0.000000 15 C 3.795611 3.252640 4.191023 3.662553 0.000000 16 C 4.195653 2.718101 3.794520 2.556386 1.408185 17 C 5.349701 4.042031 4.845228 2.957455 2.329730 18 O 5.651725 4.979383 5.653843 4.113739 2.360268 19 H 3.664970 3.328591 4.413635 4.397076 1.092913 20 H 4.423242 2.228980 3.663348 2.481079 2.234847 21 C 4.843107 4.637643 5.349102 4.459802 1.489163 22 O 5.434327 5.691460 6.291308 5.602867 2.503545 23 O 6.290836 4.724256 5.437191 3.111561 3.538256 16 17 18 19 20 16 C 0.000000 17 C 1.489282 0.000000 18 O 2.360218 1.408980 0.000000 19 H 2.234721 3.349443 3.344588 0.000000 20 H 1.092895 2.250986 3.344167 2.698381 0.000000 21 C 2.329771 2.279499 1.409389 2.250802 3.349057 22 O 3.538266 3.407172 2.235119 2.931954 4.535816 23 O 2.503552 1.220561 2.234856 4.536530 2.932381 21 22 23 21 C 0.000000 22 O 1.220515 0.000000 23 O 3.407339 4.439431 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846060 -0.704759 -1.433453 2 6 0 -0.844297 0.692568 -1.439123 3 6 0 -1.301702 1.356605 -0.303257 4 6 0 -2.400653 0.765094 0.511493 5 6 0 -2.400636 -0.757896 0.519618 6 6 0 -1.303895 -1.358366 -0.291925 7 1 0 -1.150938 2.443888 -0.202201 8 1 0 -0.344463 1.244076 -2.249968 9 1 0 -0.350678 -1.264333 -2.241472 10 1 0 -2.352859 1.153318 1.563568 11 1 0 -3.374699 1.131117 0.080891 12 1 0 -2.349439 -1.135230 1.575491 13 1 0 -3.376162 -1.128214 0.096095 14 1 0 -1.152717 -2.444567 -0.180356 15 6 0 0.276327 0.704281 1.026659 16 6 0 0.277694 -0.703903 1.027585 17 6 0 1.466812 -1.138824 0.243490 18 8 0 2.154871 0.001111 -0.217321 19 1 0 -0.145962 1.349372 1.801249 20 1 0 -0.142461 -1.349006 1.803299 21 6 0 1.465653 1.140675 0.243927 22 8 0 1.947454 2.220831 -0.057385 23 8 0 1.948289 -2.218600 -0.059879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574725 0.8587270 0.6513346 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6610925126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006667 0.000345 -0.000030 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515016525598E-01 A.U. after 13 cycles NFock= 12 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 0.000123187 0.000146541 -0.000070344 2 6 -0.000135808 -0.000271323 0.000183689 3 6 0.000242794 0.000141775 -0.000141053 4 6 0.000047267 0.000068085 0.000049686 5 6 0.000070410 0.000063360 -0.000037833 6 6 0.000150858 -0.000004094 0.000093906 7 1 -0.000096876 0.000013625 -0.000028973 8 1 0.000069598 0.000002106 0.000013637 9 1 -0.000076350 -0.000009682 -0.000002616 10 1 0.000004715 -0.000018677 -0.000008850 11 1 0.000016810 0.000032082 0.000005921 12 1 0.000007751 -0.000017484 0.000016265 13 1 -0.000007513 -0.000009058 -0.000028248 14 1 0.000217148 0.000075720 -0.000059387 15 6 -0.000273865 -0.000047783 -0.000084209 16 6 -0.000120693 -0.000178702 0.000024713 17 6 -0.000070220 -0.000118177 -0.000069822 18 8 0.000168928 -0.000148948 0.000176790 19 1 0.000009034 -0.000006120 -0.000045739 20 1 -0.000159699 -0.000008631 0.000047327 21 6 -0.000133953 0.000303718 -0.000041497 22 8 -0.000004628 -0.000023966 -0.000028314 23 8 -0.000048895 0.000015632 0.000034950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303718 RMS 0.000106544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466837 RMS 0.000059743 Search for a saddle point. Step number 119 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 103 104 105 106 107 110 112 113 114 115 116 117 118 119 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04078 0.00079 0.00468 0.00863 0.00894 Eigenvalues --- 0.01300 0.01419 0.01786 0.02096 0.02422 Eigenvalues --- 0.02843 0.03020 0.03204 0.03624 0.03760 Eigenvalues --- 0.03876 0.03941 0.04239 0.04375 0.04624 Eigenvalues --- 0.04791 0.05096 0.05444 0.05608 0.06329 Eigenvalues --- 0.06653 0.06803 0.06936 0.07588 0.09049 Eigenvalues --- 0.09667 0.09834 0.10324 0.11638 0.13029 Eigenvalues --- 0.13995 0.15199 0.16476 0.21208 0.22314 Eigenvalues --- 0.26954 0.29382 0.30486 0.34147 0.35164 Eigenvalues --- 0.36469 0.37920 0.38954 0.39609 0.39678 Eigenvalues --- 0.39734 0.40251 0.40600 0.41086 0.42013 Eigenvalues --- 0.44198 0.44484 0.46649 0.53441 0.59094 Eigenvalues --- 0.64699 0.93266 0.94975 Eigenvectors required to have negative eigenvalues: R8 R16 D14 D11 D70 1 -0.52725 -0.35804 -0.19322 -0.17824 -0.17499 D17 D66 D44 D81 D82 1 0.15763 0.15642 -0.15139 0.15052 0.14710 RFO step: Lambda0=5.413103246D-07 Lambda=-2.97784926D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213430 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64059 0.00009 0.00000 0.00000 0.00000 2.64059 R2 2.63202 0.00001 0.00000 0.00045 0.00045 2.63247 R3 2.07992 0.00000 0.00000 -0.00003 -0.00003 2.07989 R4 2.63233 -0.00022 0.00000 -0.00007 -0.00007 2.63226 R5 2.07996 -0.00001 0.00000 -0.00002 -0.00002 2.07994 R6 2.81651 0.00009 0.00000 0.00021 0.00021 2.81673 R7 2.08310 0.00000 0.00000 0.00003 0.00003 2.08313 R8 4.09002 0.00018 0.00000 -0.00179 -0.00179 4.08822 R9 2.87807 -0.00002 0.00000 -0.00002 -0.00002 2.87806 R10 2.12110 0.00000 0.00000 0.00001 0.00001 2.12111 R11 2.12807 0.00001 0.00000 -0.00001 -0.00001 2.12806 R12 2.81690 -0.00004 0.00000 -0.00022 -0.00022 2.81668 R13 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12108 R14 2.12807 -0.00001 0.00000 0.00000 0.00000 2.12807 R15 2.08310 0.00002 0.00000 0.00002 0.00002 2.08312 R16 4.08411 0.00047 0.00000 0.00062 0.00062 4.08473 R17 2.66108 -0.00006 0.00000 0.00015 0.00015 2.66124 R18 2.06531 -0.00003 0.00000 -0.00002 -0.00002 2.06529 R19 2.81411 -0.00005 0.00000 -0.00001 -0.00001 2.81410 R20 2.81434 -0.00001 0.00000 -0.00009 -0.00009 2.81424 R21 2.06527 0.00004 0.00000 0.00005 0.00005 2.06533 R22 2.66259 -0.00009 0.00000 -0.00002 -0.00002 2.66256 R23 2.30653 0.00001 0.00000 0.00002 0.00002 2.30655 R24 2.66336 -0.00026 0.00000 -0.00064 -0.00064 2.66272 R25 2.30644 0.00003 0.00000 0.00008 0.00008 2.30652 A1 2.06350 -0.00004 0.00000 -0.00022 -0.00022 2.06328 A2 2.10001 0.00002 0.00000 0.00013 0.00013 2.10014 A3 2.10721 0.00002 0.00000 0.00003 0.00003 2.10723 A4 2.06347 0.00004 0.00000 0.00007 0.00007 2.06354 A5 2.09974 -0.00001 0.00000 0.00006 0.00006 2.09981 A6 2.10711 -0.00002 0.00000 -0.00005 -0.00005 2.10706 A7 2.09287 0.00000 0.00000 0.00008 0.00008 2.09295 A8 2.09445 -0.00004 0.00000 -0.00037 -0.00037 2.09407 A9 1.68903 0.00000 0.00000 -0.00049 -0.00049 1.68854 A10 2.02883 0.00004 0.00000 0.00030 0.00030 2.02913 A11 1.65297 0.00009 0.00000 0.00103 0.00103 1.65400 A12 1.71250 -0.00008 0.00000 -0.00050 -0.00050 1.71200 A13 1.98207 0.00000 0.00000 0.00004 0.00004 1.98210 A14 1.92167 0.00000 0.00000 -0.00021 -0.00021 1.92146 A15 1.87522 0.00001 0.00000 0.00014 0.00014 1.87536 A16 1.91864 0.00002 0.00000 0.00010 0.00010 1.91874 A17 1.90400 -0.00002 0.00000 -0.00015 -0.00015 1.90386 A18 1.85752 0.00000 0.00000 0.00008 0.00008 1.85760 A19 1.98223 -0.00001 0.00000 -0.00009 -0.00009 1.98214 A20 1.91898 -0.00001 0.00000 0.00007 0.00007 1.91905 A21 1.90374 0.00000 0.00000 -0.00022 -0.00022 1.90352 A22 1.92107 0.00002 0.00000 0.00015 0.00015 1.92122 A23 1.87563 -0.00001 0.00000 -0.00014 -0.00014 1.87549 A24 1.85746 0.00001 0.00000 0.00024 0.00024 1.85769 A25 2.09327 0.00001 0.00000 -0.00034 -0.00034 2.09292 A26 2.09472 -0.00002 0.00000 -0.00020 -0.00020 2.09451 A27 1.68880 -0.00007 0.00000 0.00005 0.00005 1.68886 A28 2.02944 -0.00002 0.00000 0.00002 0.00002 2.02947 A29 1.65494 0.00006 0.00000 0.00028 0.00028 1.65522 A30 1.70746 0.00009 0.00000 0.00104 0.00104 1.70850 A31 1.87812 -0.00001 0.00000 -0.00032 -0.00032 1.87779 A32 1.54667 -0.00001 0.00000 -0.00026 -0.00026 1.54641 A33 1.74264 0.00004 0.00000 0.00186 0.00186 1.74450 A34 2.20205 0.00000 0.00000 -0.00024 -0.00024 2.20181 A35 1.86776 -0.00001 0.00000 -0.00004 -0.00004 1.86772 A36 2.10383 0.00001 0.00000 -0.00028 -0.00028 2.10354 A37 1.87728 -0.00003 0.00000 0.00035 0.00034 1.87763 A38 1.74612 0.00006 0.00000 -0.00076 -0.00076 1.74536 A39 1.54406 0.00005 0.00000 0.00065 0.00066 1.54471 A40 1.86760 -0.00004 0.00000 -0.00009 -0.00009 1.86751 A41 2.20231 0.00000 0.00000 0.00001 0.00001 2.20232 A42 2.10397 0.00000 0.00000 -0.00009 -0.00009 2.10388 A43 1.90269 -0.00002 0.00000 -0.00009 -0.00009 1.90260 A44 2.35206 -0.00001 0.00000 0.00000 0.00000 2.35206 A45 2.02841 0.00003 0.00000 0.00008 0.00008 2.02849 A46 1.88422 0.00004 0.00000 0.00020 0.00020 1.88442 A47 1.90248 0.00003 0.00000 0.00001 0.00001 1.90249 A48 2.35234 0.00000 0.00000 -0.00014 -0.00014 2.35220 A49 2.02833 -0.00003 0.00000 0.00013 0.00013 2.02846 D1 -0.00103 0.00000 0.00000 0.00052 0.00052 -0.00051 D2 2.97017 0.00004 0.00000 0.00108 0.00108 2.97125 D3 -2.97486 0.00001 0.00000 0.00090 0.00090 -2.97396 D4 -0.00366 0.00005 0.00000 0.00146 0.00146 -0.00220 D5 0.58695 0.00003 0.00000 0.00078 0.00078 0.58773 D6 -2.95029 -0.00006 0.00000 -0.00072 -0.00072 -2.95101 D7 -1.15056 0.00000 0.00000 0.00049 0.00049 -1.15006 D8 -2.72312 0.00001 0.00000 0.00041 0.00041 -2.72272 D9 0.02283 -0.00007 0.00000 -0.00110 -0.00110 0.02173 D10 1.82256 -0.00002 0.00000 0.00012 0.00012 1.82268 D11 -0.58695 -0.00001 0.00000 -0.00010 -0.00010 -0.58706 D12 2.95407 -0.00001 0.00000 -0.00017 -0.00017 2.95389 D13 1.14829 0.00009 0.00000 0.00082 0.00082 1.14911 D14 2.72578 -0.00005 0.00000 -0.00068 -0.00068 2.72510 D15 -0.01638 -0.00005 0.00000 -0.00075 -0.00075 -0.01713 D16 -1.82216 0.00006 0.00000 0.00025 0.00025 -1.82192 D17 0.56339 0.00002 0.00000 -0.00154 -0.00154 0.56185 D18 2.72333 0.00003 0.00000 -0.00154 -0.00154 2.72179 D19 -1.54382 0.00004 0.00000 -0.00148 -0.00148 -1.54529 D20 -2.96311 0.00000 0.00000 -0.00162 -0.00162 -2.96474 D21 -0.80318 0.00002 0.00000 -0.00162 -0.00162 -0.80480 D22 1.21286 0.00002 0.00000 -0.00156 -0.00156 1.21130 D23 -1.19239 -0.00003 0.00000 -0.00160 -0.00160 -1.19399 D24 0.96754 -0.00002 0.00000 -0.00160 -0.00160 0.96595 D25 2.98358 -0.00001 0.00000 -0.00154 -0.00154 2.98205 D26 -0.99902 -0.00006 0.00000 -0.00329 -0.00329 -1.00231 D27 3.05518 -0.00005 0.00000 -0.00287 -0.00287 3.05231 D28 0.94721 -0.00006 0.00000 -0.00267 -0.00267 0.94454 D29 1.11124 -0.00005 0.00000 -0.00310 -0.00310 1.10814 D30 -1.11775 -0.00004 0.00000 -0.00268 -0.00268 -1.12043 D31 3.05746 -0.00005 0.00000 -0.00248 -0.00248 3.05499 D32 -3.12324 0.00000 0.00000 -0.00267 -0.00267 -3.12591 D33 0.93095 0.00001 0.00000 -0.00225 -0.00225 0.92870 D34 -1.17701 0.00000 0.00000 -0.00205 -0.00205 -1.17906 D35 -0.00282 0.00000 0.00000 0.00263 0.00263 -0.00019 D36 2.15836 0.00001 0.00000 0.00281 0.00281 2.16117 D37 -2.09420 0.00001 0.00000 0.00302 0.00302 -2.09118 D38 -2.16441 0.00000 0.00000 0.00280 0.00280 -2.16161 D39 -0.00323 0.00001 0.00000 0.00298 0.00298 -0.00024 D40 2.02740 0.00001 0.00000 0.00319 0.00319 2.03059 D41 2.08811 0.00000 0.00000 0.00273 0.00273 2.09083 D42 -2.03390 0.00001 0.00000 0.00291 0.00291 -2.03099 D43 -0.00327 0.00001 0.00000 0.00312 0.00312 -0.00015 D44 -0.55939 -0.00001 0.00000 -0.00241 -0.00241 -0.56180 D45 2.96355 0.00007 0.00000 -0.00092 -0.00092 2.96263 D46 1.19739 -0.00006 0.00000 -0.00225 -0.00225 1.19514 D47 -2.71943 -0.00001 0.00000 -0.00256 -0.00256 -2.72199 D48 0.80351 0.00008 0.00000 -0.00107 -0.00107 0.80244 D49 -0.96265 -0.00005 0.00000 -0.00239 -0.00239 -0.96505 D50 1.54788 -0.00002 0.00000 -0.00284 -0.00284 1.54504 D51 -1.21237 0.00007 0.00000 -0.00135 -0.00135 -1.21372 D52 -2.97853 -0.00006 0.00000 -0.00267 -0.00267 -2.98120 D53 1.00817 -0.00001 0.00000 -0.00293 -0.00293 1.00524 D54 -0.93904 0.00002 0.00000 -0.00263 -0.00263 -0.94167 D55 -3.04692 0.00001 0.00000 -0.00260 -0.00260 -3.04952 D56 -1.10282 -0.00001 0.00000 -0.00264 -0.00264 -1.10546 D57 -3.05003 0.00001 0.00000 -0.00234 -0.00234 -3.05237 D58 1.12527 0.00000 0.00000 -0.00231 -0.00231 1.12297 D59 3.13148 -0.00002 0.00000 -0.00289 -0.00289 3.12858 D60 1.18426 0.00000 0.00000 -0.00259 -0.00259 1.18167 D61 -0.92362 -0.00001 0.00000 -0.00256 -0.00256 -0.92618 D62 -0.00505 0.00001 0.00000 0.00346 0.00346 -0.00159 D63 1.85799 0.00005 0.00000 0.00271 0.00271 1.86070 D64 -1.77386 -0.00003 0.00000 0.00231 0.00231 -1.77156 D65 1.76778 -0.00001 0.00000 0.00274 0.00274 1.77052 D66 -2.65236 0.00003 0.00000 0.00198 0.00198 -2.65038 D67 -0.00103 -0.00006 0.00000 0.00158 0.00158 0.00056 D68 -1.86459 -0.00002 0.00000 0.00151 0.00151 -1.86307 D69 -0.00154 0.00002 0.00000 0.00076 0.00076 -0.00078 D70 2.64979 -0.00007 0.00000 0.00036 0.00036 2.65015 D71 -1.94840 0.00000 0.00000 -0.00094 -0.00094 -1.94934 D72 1.20361 0.00000 0.00000 -0.00140 -0.00140 1.20222 D73 0.00593 0.00000 0.00000 -0.00056 -0.00056 0.00537 D74 -3.12525 -0.00001 0.00000 -0.00102 -0.00102 -3.12627 D75 2.68995 -0.00001 0.00000 -0.00169 -0.00169 2.68826 D76 -0.44123 -0.00002 0.00000 -0.00215 -0.00215 -0.44337 D77 1.95143 -0.00005 0.00000 -0.00068 -0.00068 1.95076 D78 -1.19930 -0.00006 0.00000 -0.00092 -0.00092 -1.20022 D79 -0.00332 -0.00003 0.00000 -0.00072 -0.00072 -0.00404 D80 3.12913 -0.00004 0.00000 -0.00096 -0.00096 3.12817 D81 -2.68787 0.00005 0.00000 -0.00038 -0.00038 -2.68825 D82 0.44459 0.00004 0.00000 -0.00062 -0.00062 0.44396 D83 0.00704 0.00003 0.00000 0.00037 0.00037 0.00741 D84 -3.12732 0.00004 0.00000 0.00056 0.00056 -3.12676 D85 -0.00800 -0.00002 0.00000 0.00011 0.00011 -0.00790 D86 3.12535 -0.00001 0.00000 0.00047 0.00047 3.12582 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000060 0.000300 YES Maximum Displacement 0.009540 0.001800 NO RMS Displacement 0.002134 0.001200 NO Predicted change in Energy=-1.218370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597161 0.742677 -1.072223 2 6 0 1.679712 -0.652207 -1.065121 3 6 0 1.572936 -1.312380 0.156772 4 6 0 2.108846 -0.677308 1.394195 5 6 0 2.018360 0.842985 1.386599 6 6 0 1.411897 1.397716 0.143163 7 1 0 1.455621 -2.408164 0.182454 8 1 0 1.664539 -1.214381 -2.011258 9 1 0 1.518428 1.289937 -2.023905 10 1 0 1.582885 -1.087501 2.296957 11 1 0 3.188965 -0.981371 1.489236 12 1 0 1.446754 1.197173 2.285298 13 1 0 3.054868 1.273603 1.478145 14 1 0 1.163404 2.471576 0.158387 15 6 0 -0.484602 -0.776444 0.556247 16 6 0 -0.567627 0.629344 0.547351 17 6 0 -1.258001 1.016772 -0.714037 18 8 0 -1.572698 -0.148129 -1.441471 19 1 0 -0.450730 -1.414749 1.442735 20 1 0 -0.609317 1.278806 1.425385 21 6 0 -1.124526 -1.258648 -0.698967 22 8 0 -1.338298 -2.356270 -1.188139 23 8 0 -1.597311 2.075437 -1.217913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397342 0.000000 3 C 2.394634 1.392929 0.000000 4 C 2.891607 2.496602 1.490548 0.000000 5 C 2.496653 2.891576 2.521206 1.523003 0.000000 6 C 1.393041 2.394548 2.714911 2.521219 1.490522 7 H 3.394414 2.165652 1.102345 2.211534 3.512352 8 H 2.171728 1.100657 2.172176 3.476055 3.987904 9 H 1.100633 2.171912 3.395641 3.987738 3.475807 10 H 3.834205 3.391523 2.151990 1.122441 2.178341 11 H 3.473795 2.985118 2.120513 1.126118 2.170051 12 H 3.391479 3.834029 3.293084 2.178557 1.122427 13 H 2.985158 3.473902 3.260285 2.169807 1.126126 14 H 2.166019 3.394343 3.806054 3.512343 2.211733 15 C 3.048504 2.707125 2.163393 2.727262 3.094650 16 C 2.705951 3.048438 2.916308 3.096448 2.727143 17 C 2.890566 3.396897 3.767952 4.318588 3.895821 18 O 3.313289 3.312689 3.715491 4.677050 4.677177 19 H 3.895299 3.377809 2.399876 2.664133 3.346180 20 H 3.375503 3.895007 3.617437 3.348994 2.663856 21 C 3.398852 2.892333 2.830454 3.895378 4.317890 22 O 4.270108 3.468047 3.372502 4.622787 5.303929 23 O 3.464408 4.266411 4.839166 5.304367 4.623365 6 7 8 9 10 6 C 0.000000 7 H 3.806334 0.000000 8 H 3.395351 2.506220 0.000000 9 H 2.172360 4.306730 2.508609 0.000000 10 H 3.293079 2.496291 4.310856 4.932161 0.000000 11 H 3.260358 2.597672 3.825130 4.504630 1.800880 12 H 2.151783 4.173785 4.931877 4.310797 2.288756 13 H 2.120597 4.218035 4.505442 3.824299 2.900345 14 H 1.102341 4.888541 4.306364 2.506932 4.173306 15 C 2.914501 2.562557 3.376785 3.865132 2.720539 16 C 2.161545 3.667852 3.863725 3.376294 3.260887 17 C 2.829888 4.460676 3.898983 3.082034 4.643779 18 O 3.715980 4.112859 3.455612 3.458659 4.981563 19 H 3.614999 2.491858 4.055191 4.817728 2.229883 20 H 2.396567 4.404838 4.816317 4.052779 3.341377 21 C 3.768141 2.958960 3.082685 3.903326 4.041648 22 O 4.840284 3.112427 3.316394 4.706827 4.721121 23 O 3.371523 5.602151 4.700209 3.312772 5.698433 11 12 13 14 15 11 H 0.000000 12 H 2.900873 0.000000 13 H 2.258985 1.800936 0.000000 14 H 4.218637 2.495624 2.598949 0.000000 15 C 3.795729 3.258054 4.192903 3.663858 0.000000 16 C 4.194464 2.720407 3.795249 2.557651 1.408266 17 C 5.349999 4.042802 4.844839 2.956482 2.329676 18 O 5.653031 4.981539 5.653304 4.112014 2.360002 19 H 3.665700 3.336539 4.417885 4.399830 1.092905 20 H 4.420341 2.230143 3.664568 2.484054 2.234951 21 C 4.844720 4.642022 5.349714 4.459176 1.489155 22 O 5.436432 5.696335 6.291658 5.601763 2.503503 23 O 6.291356 4.723364 5.436399 3.110093 3.538218 16 17 18 19 20 16 C 0.000000 17 C 1.489234 0.000000 18 O 2.360095 1.408967 0.000000 19 H 2.234657 3.348976 3.343917 0.000000 20 H 1.092923 2.250906 3.344116 2.698275 0.000000 21 C 2.329798 2.279381 1.409050 2.250612 3.349176 22 O 3.538327 3.407144 2.234951 2.931849 4.536044 23 O 2.503516 1.220571 2.234912 4.535977 2.932197 21 22 23 21 C 0.000000 22 O 1.220558 0.000000 23 O 3.407191 4.439369 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845524 -0.700802 -1.435034 2 6 0 -0.845094 0.696538 -1.437137 3 6 0 -1.302760 1.357306 -0.299517 4 6 0 -2.401087 0.762863 0.514146 5 6 0 -2.401178 -0.760138 0.516811 6 6 0 -1.303117 -1.357601 -0.294952 7 1 0 -1.152636 2.444473 -0.196092 8 1 0 -0.346506 1.250647 -2.246963 9 1 0 -0.349165 -1.257959 -2.244105 10 1 0 -2.352138 1.147421 1.567518 11 1 0 -3.375580 1.130340 0.085815 12 1 0 -2.352023 -1.141332 1.571380 13 1 0 -3.375900 -1.128641 0.089866 14 1 0 -1.151516 -2.444059 -0.186410 15 6 0 0.276979 0.704297 1.026482 16 6 0 0.277230 -0.703969 1.026994 17 6 0 1.466490 -1.139456 0.243522 18 8 0 2.155037 0.000202 -0.217204 19 1 0 -0.143820 1.349283 1.801958 20 1 0 -0.143624 -1.348992 1.802435 21 6 0 1.466556 1.139924 0.243719 22 8 0 1.948607 2.219899 -0.058019 23 8 0 1.947849 -2.219470 -0.059228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576451 0.8585589 0.6512068 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6532304389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000595 -0.000004 0.000040 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) = -0.515034005983E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064712 0.000092240 0.000074314 2 6 -0.000063077 -0.000050855 0.000009362 3 6 0.000148146 0.000100743 0.000004570 4 6 0.000001192 -0.000005228 0.000005907 5 6 0.000069983 0.000008949 -0.000001350 6 6 0.000084238 -0.000066679 -0.000101106 7 1 -0.000051943 0.000011057 0.000008484 8 1 0.000045643 0.000002199 0.000002802 9 1 -0.000052280 -0.000010360 0.000004532 10 1 0.000004100 -0.000011365 -0.000009335 11 1 0.000006075 0.000015879 0.000000131 12 1 0.000008840 -0.000018550 0.000012906 13 1 -0.000006257 0.000014982 -0.000003591 14 1 0.000155703 0.000048691 -0.000048059 15 6 -0.000127154 -0.000083590 0.000055658 16 6 -0.000039795 -0.000033002 0.000002537 17 6 -0.000053941 -0.000030786 -0.000019866 18 8 0.000037732 -0.000006899 -0.000039107 19 1 0.000000839 -0.000017432 -0.000008081 20 1 -0.000137180 -0.000032078 0.000027817 21 6 -0.000045991 0.000080725 -0.000001244 22 8 -0.000014918 0.000011269 -0.000000151 23 8 -0.000034667 -0.000019910 0.000022868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155703 RMS 0.000052508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306355 RMS 0.000035503 Search for a saddle point. Step number 120 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 103 104 105 106 107 110 111 112 113 114 115 116 117 118 119 120 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03949 0.00139 0.00432 0.00860 0.00918 Eigenvalues --- 0.01280 0.01404 0.01791 0.02087 0.02428 Eigenvalues --- 0.02833 0.03021 0.03198 0.03615 0.03754 Eigenvalues --- 0.03870 0.03941 0.04249 0.04344 0.04621 Eigenvalues --- 0.04773 0.05085 0.05474 0.05599 0.06332 Eigenvalues --- 0.06653 0.06799 0.06925 0.07579 0.09056 Eigenvalues --- 0.09664 0.09835 0.10301 0.11637 0.13034 Eigenvalues --- 0.13889 0.15211 0.16490 0.20959 0.21734 Eigenvalues --- 0.26941 0.29400 0.30454 0.34181 0.35202 Eigenvalues --- 0.36497 0.37917 0.38972 0.39609 0.39678 Eigenvalues --- 0.39740 0.40249 0.40609 0.41096 0.42046 Eigenvalues --- 0.44245 0.44507 0.46661 0.53458 0.59123 Eigenvalues --- 0.64725 0.93266 0.94986 Eigenvectors required to have negative eigenvalues: R8 R16 D14 D70 D11 1 -0.52302 -0.36173 -0.18935 -0.18651 -0.17616 D17 D81 D82 D5 D66 1 0.16403 0.16040 0.15756 0.14694 0.14536 RFO step: Lambda0=1.314105266D-07 Lambda=-2.12282437D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00278894 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64059 0.00000 0.00000 -0.00014 -0.00014 2.64046 R2 2.63247 -0.00011 0.00000 -0.00031 -0.00031 2.63216 R3 2.07989 -0.00001 0.00000 0.00000 0.00000 2.07989 R4 2.63226 -0.00003 0.00000 0.00017 0.00017 2.63242 R5 2.07994 0.00000 0.00000 -0.00003 -0.00003 2.07991 R6 2.81673 -0.00001 0.00000 -0.00012 -0.00012 2.81660 R7 2.08313 -0.00001 0.00000 0.00005 0.00005 2.08318 R8 4.08822 0.00011 0.00000 -0.00151 -0.00151 4.08671 R9 2.87806 -0.00002 0.00000 -0.00002 -0.00002 2.87803 R10 2.12111 -0.00001 0.00000 0.00001 0.00001 2.12111 R11 2.12806 0.00000 0.00000 -0.00002 -0.00002 2.12804 R12 2.81668 0.00003 0.00000 0.00008 0.00008 2.81676 R13 2.12108 0.00000 0.00000 -0.00004 -0.00004 2.12104 R14 2.12807 0.00000 0.00000 0.00001 0.00001 2.12808 R15 2.08312 0.00001 0.00000 0.00001 0.00001 2.08314 R16 4.08473 0.00031 0.00000 0.00133 0.00133 4.08605 R17 2.66124 0.00000 0.00000 0.00029 0.00029 2.66153 R18 2.06529 0.00000 0.00000 0.00006 0.00006 2.06535 R19 2.81410 0.00002 0.00000 0.00022 0.00022 2.81432 R20 2.81424 0.00004 0.00000 -0.00010 -0.00010 2.81415 R21 2.06533 0.00001 0.00000 -0.00004 -0.00004 2.06529 R22 2.66256 -0.00002 0.00000 0.00001 0.00001 2.66258 R23 2.30655 -0.00002 0.00000 -0.00001 -0.00001 2.30654 R24 2.66272 -0.00002 0.00000 0.00007 0.00007 2.66279 R25 2.30652 -0.00001 0.00000 -0.00003 -0.00003 2.30650 A1 2.06328 0.00000 0.00000 -0.00003 -0.00003 2.06325 A2 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10014 A3 2.10723 0.00000 0.00000 -0.00002 -0.00002 2.10721 A4 2.06354 0.00000 0.00000 -0.00020 -0.00020 2.06333 A5 2.09981 0.00000 0.00000 0.00025 0.00025 2.10005 A6 2.10706 0.00000 0.00000 0.00005 0.00005 2.10711 A7 2.09295 0.00000 0.00000 0.00045 0.00045 2.09340 A8 2.09407 -0.00001 0.00000 -0.00029 -0.00029 2.09379 A9 1.68854 0.00000 0.00000 -0.00012 -0.00012 1.68842 A10 2.02913 0.00000 0.00000 -0.00013 -0.00013 2.02899 A11 1.65400 0.00007 0.00000 0.00057 0.00057 1.65457 A12 1.71200 -0.00006 0.00000 -0.00050 -0.00050 1.71150 A13 1.98210 -0.00001 0.00000 -0.00002 -0.00002 1.98208 A14 1.92146 0.00000 0.00000 -0.00025 -0.00025 1.92121 A15 1.87536 0.00001 0.00000 0.00020 0.00020 1.87556 A16 1.91874 0.00002 0.00000 0.00012 0.00012 1.91887 A17 1.90386 -0.00002 0.00000 -0.00008 -0.00008 1.90378 A18 1.85760 0.00000 0.00000 0.00003 0.00003 1.85763 A19 1.98214 -0.00001 0.00000 -0.00025 -0.00025 1.98189 A20 1.91905 -0.00001 0.00000 0.00001 0.00001 1.91906 A21 1.90352 0.00001 0.00000 0.00018 0.00018 1.90370 A22 1.92122 0.00002 0.00000 0.00023 0.00023 1.92145 A23 1.87549 -0.00001 0.00000 -0.00019 -0.00019 1.87530 A24 1.85769 0.00000 0.00000 0.00004 0.00004 1.85773 A25 2.09292 0.00001 0.00000 -0.00030 -0.00030 2.09262 A26 2.09451 -0.00002 0.00000 -0.00054 -0.00054 2.09398 A27 1.68886 -0.00002 0.00000 0.00044 0.00044 1.68930 A28 2.02947 -0.00001 0.00000 0.00010 0.00010 2.02956 A29 1.65522 0.00003 0.00000 0.00003 0.00003 1.65525 A30 1.70850 0.00005 0.00000 0.00146 0.00147 1.70996 A31 1.87779 -0.00001 0.00000 -0.00052 -0.00052 1.87727 A32 1.54641 0.00000 0.00000 -0.00017 -0.00017 1.54624 A33 1.74450 0.00004 0.00000 0.00220 0.00221 1.74671 A34 2.20181 0.00002 0.00000 0.00018 0.00018 2.20199 A35 1.86772 -0.00003 0.00000 -0.00037 -0.00037 1.86736 A36 2.10354 0.00001 0.00000 -0.00048 -0.00048 2.10306 A37 1.87763 -0.00003 0.00000 0.00027 0.00027 1.87790 A38 1.74536 0.00004 0.00000 -0.00082 -0.00082 1.74455 A39 1.54471 0.00006 0.00000 0.00133 0.00133 1.54605 A40 1.86751 0.00000 0.00000 0.00016 0.00016 1.86767 A41 2.20232 -0.00002 0.00000 -0.00056 -0.00056 2.20175 A42 2.10388 -0.00001 0.00000 -0.00008 -0.00008 2.10380 A43 1.90260 0.00002 0.00000 0.00010 0.00010 1.90271 A44 2.35206 0.00000 0.00000 0.00001 0.00001 2.35207 A45 2.02849 -0.00001 0.00000 -0.00012 -0.00012 2.02837 A46 1.88442 -0.00002 0.00000 -0.00018 -0.00018 1.88424 A47 1.90249 0.00004 0.00000 0.00028 0.00028 1.90277 A48 2.35220 -0.00001 0.00000 -0.00007 -0.00007 2.35213 A49 2.02846 -0.00003 0.00000 -0.00021 -0.00021 2.02825 D1 -0.00051 0.00000 0.00000 0.00092 0.00092 0.00041 D2 2.97125 0.00002 0.00000 0.00153 0.00153 2.97279 D3 -2.97396 0.00001 0.00000 0.00130 0.00130 -2.97266 D4 -0.00220 0.00003 0.00000 0.00192 0.00192 -0.00028 D5 0.58773 0.00001 0.00000 0.00072 0.00072 0.58844 D6 -2.95101 -0.00005 0.00000 -0.00139 -0.00139 -2.95240 D7 -1.15006 -0.00001 0.00000 0.00048 0.00048 -1.14958 D8 -2.72272 0.00001 0.00000 0.00033 0.00033 -2.72239 D9 0.02173 -0.00006 0.00000 -0.00177 -0.00177 0.01996 D10 1.82268 -0.00001 0.00000 0.00010 0.00010 1.82277 D11 -0.58706 -0.00001 0.00000 -0.00003 -0.00003 -0.58709 D12 2.95389 -0.00001 0.00000 -0.00008 -0.00008 2.95382 D13 1.14911 0.00006 0.00000 0.00066 0.00066 1.14977 D14 2.72510 -0.00004 0.00000 -0.00067 -0.00067 2.72443 D15 -0.01713 -0.00003 0.00000 -0.00072 -0.00072 -0.01785 D16 -1.82192 0.00004 0.00000 0.00002 0.00002 -1.82190 D17 0.56185 0.00000 0.00000 -0.00260 -0.00260 0.55925 D18 2.72179 0.00002 0.00000 -0.00264 -0.00264 2.71914 D19 -1.54529 0.00002 0.00000 -0.00263 -0.00263 -1.54792 D20 -2.96474 -0.00001 0.00000 -0.00259 -0.00259 -2.96733 D21 -0.80480 0.00001 0.00000 -0.00264 -0.00264 -0.80744 D22 1.21130 0.00001 0.00000 -0.00262 -0.00262 1.20868 D23 -1.19399 -0.00003 0.00000 -0.00288 -0.00288 -1.19687 D24 0.96595 -0.00002 0.00000 -0.00293 -0.00293 0.96302 D25 2.98205 -0.00002 0.00000 -0.00291 -0.00291 2.97914 D26 -1.00231 -0.00001 0.00000 -0.00369 -0.00369 -1.00599 D27 3.05231 -0.00002 0.00000 -0.00370 -0.00370 3.04861 D28 0.94454 -0.00003 0.00000 -0.00335 -0.00335 0.94119 D29 1.10814 0.00000 0.00000 -0.00314 -0.00314 1.10499 D30 -1.12043 -0.00001 0.00000 -0.00316 -0.00316 -1.12359 D31 3.05499 -0.00003 0.00000 -0.00280 -0.00280 3.05218 D32 -3.12591 0.00001 0.00000 -0.00325 -0.00325 -3.12916 D33 0.92870 0.00000 0.00000 -0.00326 -0.00326 0.92544 D34 -1.17906 -0.00002 0.00000 -0.00291 -0.00291 -1.18197 D35 -0.00019 0.00000 0.00000 0.00397 0.00397 0.00377 D36 2.16117 0.00001 0.00000 0.00409 0.00409 2.16526 D37 -2.09118 0.00001 0.00000 0.00424 0.00424 -2.08694 D38 -2.16161 0.00000 0.00000 0.00422 0.00422 -2.15739 D39 -0.00024 0.00001 0.00000 0.00434 0.00434 0.00410 D40 2.03059 0.00000 0.00000 0.00449 0.00449 2.03508 D41 2.09083 -0.00001 0.00000 0.00416 0.00416 2.09499 D42 -2.03099 0.00001 0.00000 0.00428 0.00428 -2.02670 D43 -0.00015 0.00000 0.00000 0.00443 0.00443 0.00428 D44 -0.56180 -0.00001 0.00000 -0.00331 -0.00331 -0.56511 D45 2.96263 0.00005 0.00000 -0.00114 -0.00114 2.96149 D46 1.19514 -0.00002 0.00000 -0.00283 -0.00283 1.19231 D47 -2.72199 -0.00001 0.00000 -0.00331 -0.00331 -2.72530 D48 0.80244 0.00005 0.00000 -0.00115 -0.00115 0.80130 D49 -0.96505 -0.00002 0.00000 -0.00284 -0.00284 -0.96788 D50 1.54504 -0.00001 0.00000 -0.00337 -0.00337 1.54167 D51 -1.21372 0.00005 0.00000 -0.00120 -0.00121 -1.21492 D52 -2.98120 -0.00002 0.00000 -0.00289 -0.00289 -2.98410 D53 1.00524 0.00001 0.00000 -0.00349 -0.00349 1.00175 D54 -0.94167 0.00001 0.00000 -0.00342 -0.00342 -0.94509 D55 -3.04952 0.00001 0.00000 -0.00353 -0.00353 -3.05305 D56 -1.10546 0.00000 0.00000 -0.00326 -0.00326 -1.10872 D57 -3.05237 0.00000 0.00000 -0.00319 -0.00319 -3.05556 D58 1.12297 0.00000 0.00000 -0.00330 -0.00330 1.11967 D59 3.12858 -0.00001 0.00000 -0.00361 -0.00361 3.12497 D60 1.18167 -0.00001 0.00000 -0.00354 -0.00354 1.17813 D61 -0.92618 -0.00001 0.00000 -0.00365 -0.00365 -0.92982 D62 -0.00159 0.00001 0.00000 0.00408 0.00408 0.00249 D63 1.86070 0.00004 0.00000 0.00334 0.00334 1.86404 D64 -1.77156 -0.00003 0.00000 0.00236 0.00236 -1.76920 D65 1.77052 0.00000 0.00000 0.00352 0.00352 1.77404 D66 -2.65038 0.00003 0.00000 0.00278 0.00278 -2.64760 D67 0.00056 -0.00004 0.00000 0.00180 0.00180 0.00235 D68 -1.86307 -0.00001 0.00000 0.00196 0.00196 -1.86111 D69 -0.00078 0.00001 0.00000 0.00122 0.00122 0.00044 D70 2.65015 -0.00005 0.00000 0.00024 0.00024 2.65039 D71 -1.94934 0.00001 0.00000 -0.00077 -0.00076 -1.95010 D72 1.20222 0.00001 0.00000 -0.00077 -0.00076 1.20145 D73 0.00537 0.00000 0.00000 -0.00056 -0.00056 0.00480 D74 -3.12627 0.00000 0.00000 -0.00056 -0.00056 -3.12683 D75 2.68826 -0.00001 0.00000 -0.00179 -0.00179 2.68647 D76 -0.44337 -0.00001 0.00000 -0.00179 -0.00179 -0.44517 D77 1.95076 -0.00005 0.00000 -0.00148 -0.00149 1.94927 D78 -1.20022 -0.00005 0.00000 -0.00190 -0.00190 -1.20212 D79 -0.00404 -0.00002 0.00000 -0.00151 -0.00151 -0.00555 D80 3.12817 -0.00003 0.00000 -0.00192 -0.00192 3.12625 D81 -2.68825 0.00004 0.00000 -0.00043 -0.00042 -2.68868 D82 0.44396 0.00003 0.00000 -0.00084 -0.00084 0.44312 D83 0.00741 0.00002 0.00000 0.00115 0.00115 0.00856 D84 -3.12676 0.00003 0.00000 0.00148 0.00148 -3.12528 D85 -0.00790 -0.00001 0.00000 -0.00039 -0.00039 -0.00828 D86 3.12582 -0.00002 0.00000 -0.00038 -0.00038 3.12543 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.011965 0.001800 NO RMS Displacement 0.002789 0.001200 NO Predicted change in Energy=-9.955156D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597216 0.741423 -1.072814 2 6 0 1.680733 -0.653322 -1.064352 3 6 0 1.573450 -1.312226 0.158281 4 6 0 2.107789 -0.675964 1.395693 5 6 0 2.019706 0.844441 1.385350 6 6 0 1.411704 1.397418 0.141832 7 1 0 1.456788 -2.408085 0.184796 8 1 0 1.667280 -1.216574 -2.009853 9 1 0 1.517593 1.287662 -2.025006 10 1 0 1.579131 -1.083954 2.297885 11 1 0 3.187226 -0.981469 1.493678 12 1 0 1.450496 1.201272 2.284498 13 1 0 3.057023 1.273772 1.473802 14 1 0 1.163767 2.471434 0.155511 15 6 0 -0.484440 -0.778468 0.554512 16 6 0 -0.567468 0.627488 0.548513 17 6 0 -1.259344 1.017650 -0.711149 18 8 0 -1.573332 -0.145484 -1.441723 19 1 0 -0.451925 -1.418854 1.439586 20 1 0 -0.608909 1.274647 1.428231 21 6 0 -1.124528 -1.257605 -0.701932 22 8 0 -1.338033 -2.354027 -1.193870 23 8 0 -1.600660 2.077298 -1.211581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397269 0.000000 3 C 2.394501 1.393017 0.000000 4 C 2.891920 2.496940 1.490482 0.000000 5 C 2.496333 2.891234 2.521122 1.522990 0.000000 6 C 1.392877 2.394324 2.714517 2.521035 1.490566 7 H 3.394217 2.165576 1.102370 2.211406 3.512426 8 H 2.171798 1.100640 2.172271 3.476213 3.987405 9 H 1.100630 2.171840 3.395480 3.988150 3.475498 10 H 3.833267 3.391224 2.151754 1.122446 2.178425 11 H 3.476114 2.986757 2.120603 1.126108 2.169974 12 H 3.391833 3.835012 3.294478 2.178537 1.122406 13 H 2.983233 3.471324 3.258676 2.169935 1.126133 14 H 2.165548 3.394027 3.805776 3.512171 2.211842 15 C 3.048204 2.706354 2.162593 2.727222 3.097559 16 C 2.706943 3.048970 2.915185 3.094140 2.727790 17 C 2.892583 3.400140 3.769477 4.317950 3.895828 18 O 3.312865 3.315004 3.718002 4.677926 4.677844 19 H 3.895886 3.376977 2.399011 2.665698 3.351777 20 H 3.377357 3.895189 3.614883 3.344606 2.663932 21 C 3.397287 2.892403 2.832320 3.896948 4.319902 22 O 4.267571 3.467293 3.374966 4.625519 5.306316 23 O 3.468462 4.271476 4.841526 5.303860 4.622882 6 7 8 9 10 6 C 0.000000 7 H 3.806013 0.000000 8 H 3.395294 2.506091 0.000000 9 H 2.172198 4.306445 2.508752 0.000000 10 H 3.291474 2.496685 4.310681 4.931099 0.000000 11 H 3.261759 2.596694 3.826257 4.507523 1.800895 12 H 2.151975 4.175673 4.932994 4.310892 2.288882 13 H 2.120497 4.216440 4.502118 3.822525 2.902094 14 H 1.102348 4.888398 4.306244 2.506225 4.171700 15 C 2.915501 2.561388 3.376063 3.864058 2.718639 16 C 2.162246 3.666690 3.865218 3.377323 3.255338 17 C 2.829540 4.462707 3.904295 3.083911 4.639824 18 O 3.714651 4.116620 3.459996 3.456580 4.980303 19 H 3.617826 2.489229 4.053465 4.817429 2.230252 20 H 2.398494 4.401790 4.817432 4.055494 3.332689 21 C 3.767434 2.961939 3.083266 3.899963 4.042131 22 O 4.839266 3.116836 3.315348 4.701839 4.723906 23 O 3.371691 5.605045 4.708107 3.317934 5.693939 11 12 13 14 15 11 H 0.000000 12 H 2.899308 0.000000 13 H 2.259084 1.800948 0.000000 14 H 4.219908 2.495619 2.599366 0.000000 15 C 3.795309 3.264383 4.195085 3.665740 0.000000 16 C 4.192829 2.723059 3.796153 2.559641 1.408419 17 C 5.350675 4.043619 4.844650 2.955681 2.329895 18 O 5.654942 4.984176 5.652854 4.109882 2.360362 19 H 3.665740 3.346362 4.423135 4.403822 1.092935 20 H 4.416445 2.231530 3.666215 2.488875 2.234761 21 C 4.846460 4.647105 5.350426 4.458389 1.489274 22 O 5.439191 5.702201 6.292370 5.600438 2.503568 23 O 6.292721 4.722240 5.436078 3.109074 3.538423 16 17 18 19 20 16 C 0.000000 17 C 1.489183 0.000000 18 O 2.360146 1.408974 0.000000 19 H 2.234922 3.348751 3.343795 0.000000 20 H 1.092902 2.250791 3.344177 2.698096 0.000000 21 C 2.329701 2.279265 1.409089 2.250443 3.348994 22 O 3.538235 3.406966 2.234829 2.931694 4.535892 23 O 2.503471 1.220567 2.234832 4.535566 2.931967 21 22 23 21 C 0.000000 22 O 1.220545 0.000000 23 O 3.407056 4.439137 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845489 -0.696120 -1.437083 2 6 0 -0.847120 0.701146 -1.435210 3 6 0 -1.304738 1.357791 -0.295078 4 6 0 -2.401303 0.759740 0.518196 5 6 0 -2.401577 -0.763244 0.513753 6 6 0 -1.302008 -1.356722 -0.298969 7 1 0 -1.155985 2.444891 -0.188746 8 1 0 -0.350713 1.258516 -2.244115 9 1 0 -0.348038 -1.250232 -2.247570 10 1 0 -2.349719 1.139504 1.573185 11 1 0 -3.376791 1.129236 0.093915 12 1 0 -2.354458 -1.149364 1.566601 13 1 0 -3.375416 -1.129822 0.083133 14 1 0 -1.149699 -2.443499 -0.194617 15 6 0 0.277586 0.704468 1.026370 16 6 0 0.277000 -0.703950 1.026146 17 6 0 1.466568 -1.139953 0.243525 18 8 0 2.155336 -0.000688 -0.217864 19 1 0 -0.141289 1.349472 1.802914 20 1 0 -0.144300 -1.348621 1.801608 21 6 0 1.467358 1.139311 0.243241 22 8 0 1.949931 2.218982 -0.058693 23 8 0 1.948327 -2.220155 -0.057901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577525 0.8581559 0.6509994 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6262418576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000713 -0.000091 -0.000050 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) = -0.515042888958E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-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 0.000025020 -0.000033204 -0.000139634 2 6 -0.000016093 -0.000051111 0.000022037 3 6 0.000031414 -0.000007256 -0.000071995 4 6 0.000030186 0.000020699 0.000033425 5 6 0.000003254 0.000014687 -0.000017111 6 6 0.000052122 0.000073877 0.000132951 7 1 -0.000017854 0.000003878 0.000008392 8 1 0.000015048 0.000000683 0.000002810 9 1 -0.000022796 -0.000007432 -0.000009808 10 1 0.000009414 -0.000001603 0.000005764 11 1 0.000005889 0.000008016 -0.000002910 12 1 -0.000004856 -0.000014803 0.000001720 13 1 -0.000006131 0.000005365 0.000004932 14 1 0.000057711 0.000027404 0.000016431 15 6 -0.000094119 0.000009324 -0.000042932 16 6 -0.000005463 -0.000035404 0.000014505 17 6 -0.000019287 -0.000039765 -0.000023546 18 8 0.000074327 -0.000050623 0.000082306 19 1 0.000005770 0.000009704 0.000001782 20 1 -0.000067746 0.000004935 0.000011952 21 6 -0.000029244 0.000074504 -0.000046608 22 8 -0.000013706 -0.000027285 0.000005763 23 8 -0.000012860 0.000015411 0.000009775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139634 RMS 0.000040008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144103 RMS 0.000020959 Search for a saddle point. Step number 121 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 103 104 105 106 107 110 111 112 113 114 115 116 117 118 119 120 121 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03791 0.00162 0.00454 0.00831 0.00917 Eigenvalues --- 0.01171 0.01400 0.01798 0.02055 0.02431 Eigenvalues --- 0.02824 0.03026 0.03195 0.03599 0.03754 Eigenvalues --- 0.03867 0.03943 0.04220 0.04317 0.04613 Eigenvalues --- 0.04763 0.05084 0.05489 0.05608 0.06320 Eigenvalues --- 0.06621 0.06780 0.06870 0.07574 0.09060 Eigenvalues --- 0.09649 0.09834 0.10197 0.11626 0.13031 Eigenvalues --- 0.13687 0.15214 0.16491 0.19832 0.21486 Eigenvalues --- 0.26899 0.29408 0.30410 0.34207 0.35231 Eigenvalues --- 0.36511 0.37913 0.38987 0.39609 0.39678 Eigenvalues --- 0.39746 0.40246 0.40616 0.41081 0.42075 Eigenvalues --- 0.44273 0.44528 0.46671 0.53476 0.59142 Eigenvalues --- 0.64753 0.93266 0.94993 Eigenvectors required to have negative eigenvalues: R8 R16 D70 D14 D11 1 -0.53590 -0.34888 -0.18993 -0.18349 -0.17279 D82 D81 D17 D5 D64 1 0.17103 0.16778 0.16569 0.15056 -0.14599 RFO step: Lambda0=1.993000941D-08 Lambda=-4.85352313D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062123 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64046 0.00002 0.00000 0.00002 0.00002 2.64048 R2 2.63216 0.00014 0.00000 0.00039 0.00039 2.63254 R3 2.07989 0.00001 0.00000 0.00000 0.00000 2.07989 R4 2.63242 -0.00002 0.00000 -0.00005 -0.00005 2.63237 R5 2.07991 0.00000 0.00000 0.00000 0.00000 2.07991 R6 2.81660 0.00006 0.00000 0.00016 0.00016 2.81676 R7 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08316 R8 4.08671 0.00005 0.00000 0.00012 0.00012 4.08683 R9 2.87803 0.00000 0.00000 0.00002 0.00002 2.87806 R10 2.12111 0.00000 0.00000 -0.00001 -0.00001 2.12110 R11 2.12804 0.00000 0.00000 0.00001 0.00001 2.12804 R12 2.81676 -0.00002 0.00000 -0.00006 -0.00006 2.81670 R13 2.12104 0.00000 0.00000 0.00002 0.00002 2.12106 R14 2.12808 0.00000 0.00000 -0.00002 -0.00002 2.12807 R15 2.08314 0.00001 0.00000 0.00001 0.00001 2.08315 R16 4.08605 0.00012 0.00000 -0.00024 -0.00024 4.08581 R17 2.66153 -0.00002 0.00000 0.00000 0.00000 2.66152 R18 2.06535 0.00000 0.00000 -0.00002 -0.00002 2.06533 R19 2.81432 -0.00002 0.00000 -0.00010 -0.00010 2.81422 R20 2.81415 -0.00001 0.00000 0.00004 0.00004 2.81418 R21 2.06529 0.00002 0.00000 0.00004 0.00004 2.06533 R22 2.66258 -0.00002 0.00000 -0.00003 -0.00003 2.66254 R23 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 R24 2.66279 -0.00008 0.00000 -0.00026 -0.00026 2.66254 R25 2.30650 0.00002 0.00000 0.00005 0.00005 2.30654 A1 2.06325 -0.00002 0.00000 -0.00003 -0.00003 2.06322 A2 2.10014 0.00000 0.00000 -0.00003 -0.00003 2.10011 A3 2.10721 0.00002 0.00000 0.00001 0.00001 2.10722 A4 2.06333 0.00001 0.00000 0.00006 0.00006 2.06339 A5 2.10005 0.00000 0.00000 -0.00002 -0.00002 2.10003 A6 2.10711 -0.00001 0.00000 0.00000 0.00000 2.10711 A7 2.09340 0.00000 0.00000 -0.00022 -0.00022 2.09318 A8 2.09379 -0.00001 0.00000 0.00020 0.00020 2.09399 A9 1.68842 0.00000 0.00000 -0.00010 -0.00010 1.68832 A10 2.02899 0.00000 0.00000 0.00003 0.00003 2.02902 A11 1.65457 0.00001 0.00000 0.00030 0.00030 1.65487 A12 1.71150 -0.00001 0.00000 -0.00025 -0.00025 1.71126 A13 1.98208 0.00001 0.00000 -0.00002 -0.00002 1.98206 A14 1.92121 0.00000 0.00000 0.00009 0.00009 1.92130 A15 1.87556 0.00000 0.00000 -0.00007 -0.00007 1.87550 A16 1.91887 -0.00001 0.00000 -0.00003 -0.00003 1.91884 A17 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90376 A18 1.85763 0.00000 0.00000 0.00005 0.00005 1.85768 A19 1.98189 0.00000 0.00000 0.00010 0.00010 1.98198 A20 1.91906 -0.00001 0.00000 -0.00012 -0.00012 1.91894 A21 1.90370 0.00000 0.00000 -0.00001 -0.00001 1.90369 A22 1.92145 0.00001 0.00000 -0.00005 -0.00005 1.92140 A23 1.87530 0.00000 0.00000 0.00008 0.00008 1.87538 A24 1.85773 0.00000 0.00000 0.00000 0.00000 1.85773 A25 2.09262 0.00000 0.00000 0.00009 0.00009 2.09270 A26 2.09398 0.00001 0.00000 0.00004 0.00004 2.09402 A27 1.68930 -0.00003 0.00000 -0.00025 -0.00025 1.68905 A28 2.02956 -0.00001 0.00000 -0.00021 -0.00021 2.02935 A29 1.65525 0.00002 0.00000 0.00005 0.00005 1.65530 A30 1.70996 0.00002 0.00000 0.00044 0.00044 1.71040 A31 1.87727 0.00001 0.00000 0.00018 0.00018 1.87745 A32 1.54624 0.00001 0.00000 0.00016 0.00016 1.54641 A33 1.74671 -0.00001 0.00000 -0.00050 -0.00050 1.74621 A34 2.20199 -0.00002 0.00000 -0.00022 -0.00022 2.20177 A35 1.86736 0.00002 0.00000 0.00014 0.00014 1.86750 A36 2.10306 0.00000 0.00000 0.00014 0.00014 2.10320 A37 1.87790 0.00000 0.00000 -0.00010 -0.00010 1.87779 A38 1.74455 0.00002 0.00000 0.00021 0.00021 1.74476 A39 1.54605 0.00002 0.00000 0.00021 0.00021 1.54625 A40 1.86767 -0.00002 0.00000 -0.00013 -0.00013 1.86754 A41 2.20175 0.00000 0.00000 0.00012 0.00012 2.20188 A42 2.10380 0.00000 0.00000 -0.00015 -0.00015 2.10364 A43 1.90271 -0.00002 0.00000 -0.00006 -0.00006 1.90265 A44 2.35207 0.00000 0.00000 -0.00002 -0.00002 2.35205 A45 2.02837 0.00002 0.00000 0.00008 0.00008 2.02845 A46 1.88424 0.00004 0.00000 0.00015 0.00015 1.88438 A47 1.90277 -0.00002 0.00000 -0.00010 -0.00010 1.90266 A48 2.35213 0.00000 0.00000 -0.00007 -0.00007 2.35206 A49 2.02825 0.00002 0.00000 0.00018 0.00018 2.02843 D1 0.00041 0.00000 0.00000 0.00007 0.00007 0.00047 D2 2.97279 0.00001 0.00000 0.00029 0.00029 2.97308 D3 -2.97266 0.00000 0.00000 0.00041 0.00041 -2.97225 D4 -0.00028 0.00001 0.00000 0.00063 0.00063 0.00036 D5 0.58844 0.00000 0.00000 -0.00037 -0.00037 0.58807 D6 -2.95240 -0.00001 0.00000 -0.00067 -0.00067 -2.95306 D7 -1.14958 0.00000 0.00000 -0.00029 -0.00029 -1.14987 D8 -2.72239 0.00000 0.00000 -0.00072 -0.00072 -2.72311 D9 0.01996 -0.00002 0.00000 -0.00102 -0.00102 0.01894 D10 1.82277 -0.00001 0.00000 -0.00064 -0.00064 1.82213 D11 -0.58709 0.00000 0.00000 -0.00042 -0.00042 -0.58750 D12 2.95382 0.00000 0.00000 -0.00047 -0.00047 2.95335 D13 1.14977 0.00002 0.00000 -0.00017 -0.00017 1.14961 D14 2.72443 -0.00001 0.00000 -0.00064 -0.00064 2.72379 D15 -0.01785 -0.00001 0.00000 -0.00069 -0.00069 -0.01854 D16 -1.82190 0.00001 0.00000 -0.00039 -0.00039 -1.82228 D17 0.55925 0.00001 0.00000 0.00111 0.00111 0.56037 D18 2.71914 0.00001 0.00000 0.00112 0.00112 2.72027 D19 -1.54792 0.00001 0.00000 0.00119 0.00119 -1.54673 D20 -2.96733 0.00001 0.00000 0.00120 0.00120 -2.96613 D21 -0.80744 0.00001 0.00000 0.00121 0.00121 -0.80623 D22 1.20868 0.00001 0.00000 0.00128 0.00128 1.20996 D23 -1.19687 0.00000 0.00000 0.00109 0.00109 -1.19579 D24 0.96302 0.00000 0.00000 0.00110 0.00110 0.96412 D25 2.97914 0.00000 0.00000 0.00116 0.00116 2.98030 D26 -1.00599 -0.00003 0.00000 0.00041 0.00041 -1.00558 D27 3.04861 -0.00001 0.00000 0.00055 0.00055 3.04916 D28 0.94119 -0.00001 0.00000 0.00041 0.00041 0.94161 D29 1.10499 -0.00002 0.00000 0.00023 0.00023 1.10523 D30 -1.12359 0.00000 0.00000 0.00037 0.00037 -1.12322 D31 3.05218 0.00000 0.00000 0.00023 0.00023 3.05242 D32 -3.12916 -0.00002 0.00000 0.00028 0.00028 -3.12888 D33 0.92544 0.00000 0.00000 0.00042 0.00042 0.92586 D34 -1.18197 0.00000 0.00000 0.00029 0.00029 -1.18169 D35 0.00377 0.00000 0.00000 -0.00132 -0.00132 0.00245 D36 2.16526 0.00000 0.00000 -0.00141 -0.00141 2.16385 D37 -2.08694 0.00000 0.00000 -0.00148 -0.00148 -2.08842 D38 -2.15739 0.00000 0.00000 -0.00139 -0.00139 -2.15879 D39 0.00410 0.00000 0.00000 -0.00149 -0.00149 0.00261 D40 2.03508 0.00000 0.00000 -0.00155 -0.00155 2.03353 D41 2.09499 0.00000 0.00000 -0.00143 -0.00143 2.09356 D42 -2.02670 0.00000 0.00000 -0.00152 -0.00152 -2.02822 D43 0.00428 0.00000 0.00000 -0.00159 -0.00159 0.00269 D44 -0.56511 0.00001 0.00000 0.00106 0.00106 -0.56405 D45 2.96149 0.00002 0.00000 0.00129 0.00129 2.96278 D46 1.19231 -0.00002 0.00000 0.00081 0.00081 1.19312 D47 -2.72530 0.00001 0.00000 0.00119 0.00119 -2.72411 D48 0.80130 0.00002 0.00000 0.00142 0.00142 0.80271 D49 -0.96788 -0.00001 0.00000 0.00094 0.00094 -0.96694 D50 1.54167 0.00001 0.00000 0.00116 0.00116 1.54283 D51 -1.21492 0.00002 0.00000 0.00140 0.00140 -1.21352 D52 -2.98410 -0.00001 0.00000 0.00092 0.00092 -2.98318 D53 1.00175 0.00000 0.00000 0.00052 0.00052 1.00227 D54 -0.94509 0.00001 0.00000 0.00061 0.00061 -0.94448 D55 -3.05305 0.00001 0.00000 0.00070 0.00070 -3.05234 D56 -1.10872 0.00000 0.00000 0.00046 0.00046 -1.10826 D57 -3.05556 0.00002 0.00000 0.00055 0.00055 -3.05501 D58 1.11967 0.00001 0.00000 0.00065 0.00065 1.12032 D59 3.12497 0.00001 0.00000 0.00060 0.00060 3.12557 D60 1.17813 0.00002 0.00000 0.00069 0.00069 1.17882 D61 -0.92982 0.00001 0.00000 0.00079 0.00079 -0.92904 D62 0.00249 -0.00001 0.00000 -0.00055 -0.00055 0.00194 D63 1.86404 0.00000 0.00000 -0.00041 -0.00041 1.86363 D64 -1.76920 -0.00002 0.00000 -0.00080 -0.00080 -1.77000 D65 1.77404 0.00000 0.00000 -0.00030 -0.00030 1.77374 D66 -2.64760 0.00001 0.00000 -0.00016 -0.00016 -2.64775 D67 0.00235 -0.00002 0.00000 -0.00055 -0.00055 0.00181 D68 -1.86111 -0.00001 0.00000 -0.00012 -0.00012 -1.86123 D69 0.00044 0.00000 0.00000 0.00002 0.00002 0.00046 D70 2.65039 -0.00002 0.00000 -0.00037 -0.00037 2.65002 D71 -1.95010 0.00000 0.00000 0.00016 0.00016 -1.94994 D72 1.20145 0.00000 0.00000 0.00018 0.00018 1.20163 D73 0.00480 0.00000 0.00000 0.00020 0.00020 0.00500 D74 -3.12683 0.00001 0.00000 0.00022 0.00022 -3.12661 D75 2.68647 -0.00001 0.00000 0.00024 0.00024 2.68671 D76 -0.44517 0.00000 0.00000 0.00026 0.00026 -0.44491 D77 1.94927 -0.00001 0.00000 -0.00031 -0.00031 1.94896 D78 -1.20212 -0.00001 0.00000 -0.00056 -0.00056 -1.20268 D79 -0.00555 -0.00001 0.00000 -0.00024 -0.00024 -0.00579 D80 3.12625 -0.00001 0.00000 -0.00049 -0.00049 3.12576 D81 -2.68868 0.00002 0.00000 0.00004 0.00004 -2.68864 D82 0.44312 0.00001 0.00000 -0.00021 -0.00021 0.44291 D83 0.00856 0.00001 0.00000 0.00036 0.00036 0.00892 D84 -3.12528 0.00001 0.00000 0.00056 0.00056 -3.12472 D85 -0.00828 -0.00001 0.00000 -0.00035 -0.00035 -0.00863 D86 3.12543 -0.00002 0.00000 -0.00036 -0.00036 3.12507 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002970 0.001800 NO RMS Displacement 0.000621 0.001200 YES Predicted change in Energy=-2.327082D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597056 0.741423 -1.072759 2 6 0 1.680431 -0.653343 -1.064368 3 6 0 1.573202 -1.312348 0.158183 4 6 0 2.108318 -0.676206 1.395424 5 6 0 2.019457 0.844170 1.385642 6 6 0 1.411774 1.397446 0.142140 7 1 0 1.455988 -2.408138 0.184806 8 1 0 1.667045 -1.216520 -2.009914 9 1 0 1.517015 1.287664 -2.024917 10 1 0 1.580703 -1.084715 2.297983 11 1 0 3.188012 -0.981183 1.492269 12 1 0 1.449545 1.200225 2.284668 13 1 0 3.056493 1.273989 1.474908 14 1 0 1.164564 2.471634 0.155997 15 6 0 -0.484560 -0.778015 0.554656 16 6 0 -0.567536 0.627942 0.548288 17 6 0 -1.259149 1.017631 -0.711687 18 8 0 -1.572630 -0.145792 -1.441987 19 1 0 -0.452135 -1.417970 1.440032 20 1 0 -0.609494 1.275421 1.427773 21 6 0 -1.124304 -1.257620 -0.701722 22 8 0 -1.337790 -2.354299 -1.193159 23 8 0 -1.600743 2.077076 -1.212367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397281 0.000000 3 C 2.394528 1.392988 0.000000 4 C 2.891884 2.496835 1.490568 0.000000 5 C 2.496541 2.891372 2.521184 1.523003 0.000000 6 C 1.393081 2.394488 2.714645 2.521097 1.490534 7 H 3.394276 2.165668 1.102363 2.211497 3.512409 8 H 2.171796 1.100638 2.172242 3.476059 3.987535 9 H 1.100631 2.171835 3.395460 3.988127 3.475780 10 H 3.833660 3.391375 2.151886 1.122439 2.178410 11 H 3.475325 2.986080 2.120629 1.126112 2.169978 12 H 3.391840 3.834718 3.293972 2.178470 1.122419 13 H 2.983989 3.472186 3.259304 2.169935 1.126124 14 H 2.165761 3.394244 3.805984 3.512229 2.211675 15 C 3.047999 2.706283 2.162657 2.727687 3.097116 16 C 2.706683 3.048886 2.915418 3.094937 2.727719 17 C 2.892157 3.399657 3.769308 4.318430 3.895913 18 O 3.312158 3.314002 3.717210 4.677779 4.677457 19 H 3.895675 3.377057 2.399225 2.666107 3.350971 20 H 3.377378 3.895466 3.615601 3.346102 2.664421 21 C 3.397005 2.891920 2.831778 3.896910 4.319473 22 O 4.267472 3.466914 3.374264 4.625194 5.305801 23 O 3.468339 4.271205 4.841542 5.304552 4.623370 6 7 8 9 10 6 C 0.000000 7 H 3.806080 0.000000 8 H 3.395485 2.506251 0.000000 9 H 2.172387 4.306455 2.508719 0.000000 10 H 3.292008 2.496501 4.310777 4.931501 0.000000 11 H 3.261249 2.597223 3.825443 4.506717 1.800926 12 H 2.151918 4.174895 4.932687 4.311000 2.288740 13 H 2.120522 4.217113 4.503020 3.823474 2.901533 14 H 1.102354 4.888551 4.306523 2.506471 4.172397 15 C 2.915284 2.561214 3.376197 3.863616 2.720030 16 C 2.162119 3.666681 3.865202 3.376681 3.257231 17 C 2.829683 4.462237 3.903771 3.082950 4.641415 18 O 3.714526 4.115482 3.458972 3.455504 4.981210 19 H 3.617354 2.489369 4.053842 4.817041 2.231494 20 H 2.398597 4.402248 4.817685 4.055029 3.335336 21 C 3.767382 2.961002 3.082966 3.899472 4.042918 22 O 4.839288 3.115587 3.315216 4.701662 4.724141 23 O 3.372216 5.604716 4.707684 3.317201 5.695706 11 12 13 14 15 11 H 0.000000 12 H 2.899777 0.000000 13 H 2.259071 1.800954 0.000000 14 H 4.219231 2.495783 2.598706 0.000000 15 C 3.795811 3.262996 4.194835 3.665891 0.000000 16 C 4.193390 2.722341 3.795996 2.559935 1.408417 17 C 5.350693 4.043329 4.844758 2.956584 2.329797 18 O 5.654330 4.983298 5.652684 4.110560 2.360123 19 H 3.666631 3.344360 4.422480 4.403576 1.092925 20 H 4.417858 2.231494 3.666290 2.489101 2.234847 21 C 4.846244 4.645883 5.350311 4.458916 1.489221 22 O 5.438736 5.700803 6.292279 5.601038 2.503503 23 O 6.292867 4.722539 5.436565 3.110469 3.538329 16 17 18 19 20 16 C 0.000000 17 C 1.489202 0.000000 18 O 2.360100 1.408958 0.000000 19 H 2.234788 3.348629 3.343647 0.000000 20 H 1.092925 2.250733 3.344100 2.698011 0.000000 21 C 2.329777 2.279265 1.408953 2.250474 3.349041 22 O 3.538317 3.407038 2.234852 2.931688 4.535920 23 O 2.503480 1.220570 2.234873 4.535401 2.931819 21 22 23 21 C 0.000000 22 O 1.220570 0.000000 23 O 3.407044 4.439211 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845079 -0.696504 -1.436902 2 6 0 -0.846769 0.700775 -1.435210 3 6 0 -1.304614 1.357605 -0.295311 4 6 0 -2.401766 0.759656 0.517404 5 6 0 -2.401390 -0.763343 0.514032 6 6 0 -1.301942 -1.357038 -0.298637 7 1 0 -1.155616 2.444641 -0.188750 8 1 0 -0.350402 1.258042 -2.244208 9 1 0 -0.347103 -1.250673 -2.247030 10 1 0 -2.351417 1.140152 1.572183 11 1 0 -3.376972 1.128426 0.091832 12 1 0 -2.353609 -1.148582 1.567185 13 1 0 -3.375296 -1.130631 0.084192 14 1 0 -1.150208 -2.443904 -0.194320 15 6 0 0.277409 0.704140 1.026534 16 6 0 0.277173 -0.704277 1.026149 17 6 0 1.466840 -1.139713 0.243327 18 8 0 2.154921 -0.000082 -0.218136 19 1 0 -0.141742 1.348749 1.803244 20 1 0 -0.143564 -1.349262 1.801688 21 6 0 1.466889 1.139552 0.243379 22 8 0 1.949083 2.219517 -0.058209 23 8 0 1.949173 -2.219694 -0.057980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577546 0.8582259 0.6510223 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6307626332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000034 -0.000102 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515045698597E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001787 0.000017207 0.000043630 2 6 -0.000007797 0.000013913 -0.000028323 3 6 0.000029261 0.000030784 0.000045182 4 6 -0.000005549 0.000005530 -0.000016332 5 6 0.000012574 -0.000012262 -0.000002233 6 6 0.000056361 -0.000031248 -0.000052320 7 1 -0.000002442 0.000003450 -0.000001233 8 1 -0.000000785 0.000000398 -0.000001324 9 1 -0.000000440 -0.000001143 0.000003781 10 1 0.000002772 -0.000004845 -0.000005033 11 1 -0.000000290 0.000003916 -0.000002629 12 1 -0.000001150 -0.000006083 0.000000048 13 1 -0.000002614 0.000005315 0.000003478 14 1 0.000034667 0.000011952 -0.000001012 15 6 -0.000028617 -0.000030034 0.000040229 16 6 0.000005020 0.000011431 -0.000005318 17 6 -0.000016518 -0.000006498 0.000005880 18 8 -0.000005652 0.000005965 -0.000040116 19 1 0.000011277 -0.000003364 0.000003157 20 1 -0.000057238 -0.000011496 0.000005515 21 6 -0.000006397 -0.000009097 -0.000001181 22 8 -0.000011253 0.000011563 0.000006111 23 8 -0.000003406 -0.000005356 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057238 RMS 0.000019331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085697 RMS 0.000011442 Search for a saddle point. Step number 122 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 103 104 105 106 107 110 111 112 113 114 115 116 117 118 119 120 121 122 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03596 -0.00045 0.00473 0.00852 0.00921 Eigenvalues --- 0.01197 0.01408 0.01794 0.02009 0.02437 Eigenvalues --- 0.02825 0.03022 0.03182 0.03569 0.03743 Eigenvalues --- 0.03861 0.03943 0.04123 0.04304 0.04619 Eigenvalues --- 0.04758 0.05074 0.05505 0.05609 0.06291 Eigenvalues --- 0.06559 0.06754 0.06844 0.07573 0.09061 Eigenvalues --- 0.09634 0.09834 0.10117 0.11614 0.13013 Eigenvalues --- 0.13494 0.15221 0.16484 0.18925 0.21474 Eigenvalues --- 0.26897 0.29411 0.30397 0.34232 0.35259 Eigenvalues --- 0.36533 0.37911 0.39008 0.39610 0.39678 Eigenvalues --- 0.39754 0.40245 0.40623 0.41075 0.42109 Eigenvalues --- 0.44300 0.44566 0.46732 0.53499 0.59161 Eigenvalues --- 0.64787 0.93266 0.94999 Eigenvectors required to have negative eigenvalues: R8 R16 D70 D82 D14 1 -0.53456 -0.34429 -0.18864 0.18483 -0.17795 D81 D11 D17 D5 D44 1 0.17290 -0.16678 0.16242 0.15943 -0.15007 RFO step: Lambda0=9.438408603D-09 Lambda=-4.55417212D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06661757 RMS(Int)= 0.00247115 Iteration 2 RMS(Cart)= 0.00315039 RMS(Int)= 0.00059209 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00059208 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64048 -0.00002 0.00000 -0.00111 -0.00086 2.63962 R2 2.63254 -0.00005 0.00000 -0.01916 -0.01900 2.61354 R3 2.07989 0.00000 0.00000 0.00058 0.00058 2.08047 R4 2.63237 0.00002 0.00000 0.00226 0.00234 2.63470 R5 2.07991 0.00000 0.00000 -0.00032 -0.00032 2.07958 R6 2.81676 -0.00003 0.00000 -0.00669 -0.00660 2.81017 R7 2.08316 0.00000 0.00000 -0.00076 -0.00076 2.08241 R8 4.08683 0.00002 0.00000 0.01137 0.01124 4.09807 R9 2.87806 -0.00002 0.00000 -0.00103 -0.00100 2.87706 R10 2.12110 0.00000 0.00000 -0.00136 -0.00136 2.11974 R11 2.12804 0.00000 0.00000 0.00138 0.00138 2.12943 R12 2.81670 0.00000 0.00000 0.00434 0.00426 2.82096 R13 2.12106 0.00000 0.00000 0.00164 0.00164 2.12270 R14 2.12807 0.00000 0.00000 -0.00134 -0.00134 2.12673 R15 2.08315 0.00000 0.00000 0.00155 0.00155 2.08470 R16 4.08581 0.00009 0.00000 -0.00667 -0.00671 4.07910 R17 2.66152 0.00001 0.00000 0.00154 0.00088 2.66241 R18 2.06533 0.00000 0.00000 -0.00014 -0.00014 2.06519 R19 2.81422 0.00002 0.00000 0.00038 0.00028 2.81450 R20 2.81418 0.00002 0.00000 0.00128 0.00114 2.81532 R21 2.06533 0.00000 0.00000 0.00022 0.00022 2.06555 R22 2.66254 0.00001 0.00000 -0.00088 -0.00057 2.66198 R23 2.30654 0.00000 0.00000 -0.00043 -0.00043 2.30611 R24 2.66254 0.00002 0.00000 0.01225 0.01258 2.67512 R25 2.30654 -0.00001 0.00000 -0.00235 -0.00235 2.30419 A1 2.06322 0.00001 0.00000 0.00662 0.00594 2.06916 A2 2.10011 0.00000 0.00000 -0.00208 -0.00173 2.09837 A3 2.10722 0.00000 0.00000 -0.00400 -0.00368 2.10354 A4 2.06339 -0.00001 0.00000 -0.00781 -0.00858 2.05481 A5 2.10003 0.00000 0.00000 0.00294 0.00332 2.10335 A6 2.10711 0.00001 0.00000 0.00480 0.00519 2.11230 A7 2.09318 0.00000 0.00000 -0.01390 -0.01484 2.07834 A8 2.09399 0.00000 0.00000 -0.00332 -0.00314 2.09085 A9 1.68832 0.00000 0.00000 0.01022 0.01045 1.69877 A10 2.02902 0.00000 0.00000 0.01140 0.01209 2.04112 A11 1.65487 0.00002 0.00000 0.01155 0.01095 1.66582 A12 1.71126 -0.00001 0.00000 -0.00694 -0.00661 1.70465 A13 1.98206 0.00000 0.00000 -0.00058 -0.00383 1.97823 A14 1.92130 -0.00001 0.00000 0.00205 0.00321 1.92451 A15 1.87550 0.00000 0.00000 -0.00862 -0.00784 1.86765 A16 1.91884 0.00001 0.00000 0.00624 0.00706 1.92589 A17 1.90376 -0.00001 0.00000 -0.00277 -0.00172 1.90204 A18 1.85768 0.00000 0.00000 0.00354 0.00306 1.86075 A19 1.98198 0.00000 0.00000 -0.00307 -0.00638 1.97560 A20 1.91894 0.00000 0.00000 -0.00047 0.00036 1.91931 A21 1.90369 0.00000 0.00000 0.00583 0.00688 1.91058 A22 1.92140 0.00001 0.00000 -0.00736 -0.00647 1.91493 A23 1.87538 0.00000 0.00000 0.00917 0.01028 1.88566 A24 1.85773 0.00000 0.00000 -0.00378 -0.00426 1.85348 A25 2.09270 0.00001 0.00000 0.01824 0.01742 2.11013 A26 2.09402 -0.00001 0.00000 -0.01164 -0.01156 2.08245 A27 1.68905 0.00000 0.00000 -0.00108 -0.00080 1.68825 A28 2.02935 0.00000 0.00000 -0.00313 -0.00234 2.02700 A29 1.65530 0.00000 0.00000 -0.01532 -0.01607 1.63923 A30 1.71040 0.00001 0.00000 0.00776 0.00814 1.71854 A31 1.87745 -0.00001 0.00000 0.01257 0.01112 1.88857 A32 1.54641 0.00000 0.00000 -0.00854 -0.00825 1.53815 A33 1.74621 0.00001 0.00000 -0.02332 -0.02241 1.72380 A34 2.20177 0.00000 0.00000 0.01248 0.01244 2.21421 A35 1.86750 -0.00001 0.00000 -0.00395 -0.00387 1.86363 A36 2.10320 0.00000 0.00000 0.00057 0.00041 2.10361 A37 1.87779 -0.00001 0.00000 -0.01626 -0.01770 1.86009 A38 1.74476 0.00001 0.00000 0.03787 0.03858 1.78334 A39 1.54625 0.00002 0.00000 -0.00038 0.00024 1.54650 A40 1.86754 0.00000 0.00000 0.00196 0.00227 1.86980 A41 2.20188 -0.00001 0.00000 -0.00134 -0.00161 2.20027 A42 2.10364 0.00000 0.00000 -0.01014 -0.01031 2.09334 A43 1.90265 0.00001 0.00000 0.00478 0.00439 1.90705 A44 2.35205 0.00000 0.00000 -0.00132 -0.00113 2.35092 A45 2.02845 -0.00001 0.00000 -0.00350 -0.00331 2.02514 A46 1.88438 -0.00002 0.00000 -0.00802 -0.00791 1.87647 A47 1.90266 0.00001 0.00000 0.00519 0.00487 1.90753 A48 2.35206 0.00000 0.00000 0.00444 0.00460 2.35666 A49 2.02843 -0.00001 0.00000 -0.00963 -0.00946 2.01896 D1 0.00047 0.00000 0.00000 -0.02426 -0.02433 -0.02386 D2 2.97308 0.00000 0.00000 -0.02425 -0.02429 2.94879 D3 -2.97225 -0.00001 0.00000 -0.02745 -0.02752 -2.99976 D4 0.00036 0.00000 0.00000 -0.02745 -0.02747 -0.02711 D5 0.58807 0.00000 0.00000 -0.01836 -0.01888 0.56920 D6 -2.95306 -0.00001 0.00000 -0.00919 -0.00929 -2.96235 D7 -1.14987 0.00000 0.00000 -0.00370 -0.00317 -1.15304 D8 -2.72311 0.00000 0.00000 -0.01495 -0.01548 -2.73859 D9 0.01894 -0.00001 0.00000 -0.00578 -0.00590 0.01304 D10 1.82213 0.00000 0.00000 -0.00029 0.00023 1.82236 D11 -0.58750 0.00000 0.00000 -0.02121 -0.02069 -0.60819 D12 2.95335 0.00001 0.00000 -0.00721 -0.00713 2.94621 D13 1.14961 0.00002 0.00000 -0.00448 -0.00497 1.14464 D14 2.72379 -0.00001 0.00000 -0.02102 -0.02054 2.70326 D15 -0.01854 0.00000 0.00000 -0.00702 -0.00698 -0.02552 D16 -1.82228 0.00001 0.00000 -0.00429 -0.00482 -1.82710 D17 0.56037 0.00000 0.00000 0.11215 0.11219 0.67256 D18 2.72027 0.00001 0.00000 0.12150 0.12113 2.84140 D19 -1.54673 0.00000 0.00000 0.12198 0.12208 -1.42465 D20 -2.96613 -0.00001 0.00000 0.09566 0.09586 -2.87026 D21 -0.80623 0.00000 0.00000 0.10500 0.10481 -0.70142 D22 1.20996 0.00000 0.00000 0.10549 0.10575 1.31571 D23 -1.19579 -0.00001 0.00000 0.09594 0.09649 -1.09930 D24 0.96412 0.00000 0.00000 0.10528 0.10543 1.06955 D25 2.98030 -0.00001 0.00000 0.10576 0.10637 3.08668 D26 -1.00558 0.00000 0.00000 0.06983 0.06993 -0.93566 D27 3.04916 0.00000 0.00000 0.05704 0.05737 3.10653 D28 0.94161 -0.00001 0.00000 0.05989 0.05986 1.00147 D29 1.10523 0.00000 0.00000 0.05954 0.05875 1.16397 D30 -1.12322 0.00000 0.00000 0.04675 0.04619 -1.07703 D31 3.05242 0.00000 0.00000 0.04960 0.04868 3.10110 D32 -3.12888 0.00001 0.00000 0.07239 0.07221 -3.05667 D33 0.92586 0.00000 0.00000 0.05960 0.05965 0.98552 D34 -1.18169 0.00000 0.00000 0.06245 0.06214 -1.11954 D35 0.00245 0.00000 0.00000 -0.14753 -0.14722 -0.14477 D36 2.16385 0.00000 0.00000 -0.15980 -0.16000 2.00385 D37 -2.08842 0.00000 0.00000 -0.16126 -0.16095 -2.24936 D38 -2.15879 0.00000 0.00000 -0.15459 -0.15407 -2.31286 D39 0.00261 0.00000 0.00000 -0.16686 -0.16685 -0.16424 D40 2.03353 0.00000 0.00000 -0.16832 -0.16780 1.86573 D41 2.09356 0.00000 0.00000 -0.16079 -0.16078 1.93278 D42 -2.02822 0.00000 0.00000 -0.17305 -0.17356 -2.20179 D43 0.00269 0.00000 0.00000 -0.17452 -0.17451 -0.17182 D44 -0.56405 0.00000 0.00000 0.11013 0.11016 -0.45389 D45 2.96278 0.00001 0.00000 0.10342 0.10310 3.06588 D46 1.19312 0.00000 0.00000 0.10321 0.10265 1.29577 D47 -2.72411 0.00000 0.00000 0.11866 0.11919 -2.60493 D48 0.80271 0.00001 0.00000 0.11195 0.11213 0.91484 D49 -0.96694 0.00000 0.00000 0.11174 0.11168 -0.85527 D50 1.54283 0.00000 0.00000 0.12190 0.12196 1.66479 D51 -1.21352 0.00001 0.00000 0.11519 0.11490 -1.09862 D52 -2.98318 0.00000 0.00000 0.11498 0.11445 -2.86873 D53 1.00227 0.00001 0.00000 0.06840 0.06837 1.07064 D54 -0.94448 0.00001 0.00000 0.05582 0.05599 -0.88849 D55 -3.05234 0.00001 0.00000 0.06334 0.06312 -2.98923 D56 -1.10826 0.00000 0.00000 0.05286 0.05371 -1.05455 D57 -3.05501 0.00000 0.00000 0.04028 0.04133 -3.01368 D58 1.12032 0.00000 0.00000 0.04780 0.04845 1.16877 D59 3.12557 0.00001 0.00000 0.05786 0.05805 -3.09956 D60 1.17882 0.00000 0.00000 0.04528 0.04567 1.22449 D61 -0.92904 0.00000 0.00000 0.05280 0.05279 -0.87625 D62 0.00194 0.00000 0.00000 -0.07897 -0.07871 -0.07677 D63 1.86363 0.00001 0.00000 -0.04216 -0.04170 1.82193 D64 -1.77000 -0.00001 0.00000 -0.06465 -0.06407 -1.83406 D65 1.77374 0.00000 0.00000 -0.07422 -0.07458 1.69916 D66 -2.64775 0.00000 0.00000 -0.03741 -0.03757 -2.68532 D67 0.00181 -0.00002 0.00000 -0.05990 -0.05994 -0.05813 D68 -1.86123 -0.00001 0.00000 -0.05621 -0.05635 -1.91758 D69 0.00046 0.00000 0.00000 -0.01940 -0.01935 -0.01888 D70 2.65002 -0.00002 0.00000 -0.04189 -0.04171 2.60831 D71 -1.94994 0.00001 0.00000 0.01599 0.01685 -1.93308 D72 1.20163 0.00001 0.00000 0.01435 0.01509 1.21672 D73 0.00500 0.00000 0.00000 0.01910 0.01894 0.02394 D74 -3.12661 0.00000 0.00000 0.01747 0.01718 -3.10944 D75 2.68671 0.00000 0.00000 0.04004 0.03997 2.72668 D76 -0.44491 0.00000 0.00000 0.03841 0.03821 -0.40670 D77 1.94896 -0.00001 0.00000 0.01171 0.01094 1.95990 D78 -1.20268 -0.00001 0.00000 0.00679 0.00614 -1.19653 D79 -0.00579 0.00000 0.00000 0.01367 0.01382 0.00803 D80 3.12576 0.00000 0.00000 0.00875 0.00903 3.13479 D81 -2.68864 0.00002 0.00000 0.03192 0.03190 -2.65674 D82 0.44291 0.00002 0.00000 0.02700 0.02711 0.47002 D83 0.00892 0.00001 0.00000 -0.00169 -0.00193 0.00699 D84 -3.12472 0.00001 0.00000 0.00220 0.00186 -3.12286 D85 -0.00863 0.00000 0.00000 -0.01044 -0.01021 -0.01884 D86 3.12507 -0.00001 0.00000 -0.00907 -0.00876 3.11631 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.281394 0.001800 NO RMS Displacement 0.066685 0.001200 NO Predicted change in Energy=-1.402772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.621893 0.754978 -1.055820 2 6 0 1.672787 -0.640773 -1.076140 3 6 0 1.559412 -1.311908 0.140653 4 6 0 2.148625 -0.699997 1.361223 5 6 0 1.978800 0.811824 1.420289 6 6 0 1.434188 1.392054 0.157301 7 1 0 1.409226 -2.403530 0.152004 8 1 0 1.638591 -1.187304 -2.030688 9 1 0 1.572708 1.321592 -1.998472 10 1 0 1.719001 -1.176947 2.281111 11 1 0 3.248435 -0.945260 1.354856 12 1 0 1.314510 1.089824 2.282382 13 1 0 2.975340 1.293539 1.623816 14 1 0 1.221712 2.474478 0.171773 15 6 0 -0.482788 -0.734160 0.586171 16 6 0 -0.568476 0.670305 0.514838 17 6 0 -1.255702 1.003646 -0.764272 18 8 0 -1.583987 -0.188075 -1.439805 19 1 0 -0.419212 -1.341966 1.492184 20 1 0 -0.634922 1.354917 1.364329 21 6 0 -1.141905 -1.267834 -0.638158 22 8 0 -1.378242 -2.381486 -1.074827 23 8 0 -1.588729 2.040556 -1.314858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396826 0.000000 3 C 2.389031 1.394224 0.000000 4 C 2.869929 2.484082 1.487077 0.000000 5 C 2.502346 2.904452 2.514676 1.522475 0.000000 6 C 1.383027 2.389706 2.706912 2.517246 1.492786 7 H 3.388250 2.164512 1.101963 2.216065 3.503065 8 H 2.173270 1.100467 2.176354 3.464485 4.002686 9 H 1.100937 2.170620 3.392839 3.963086 3.480331 10 H 3.857055 3.400111 2.150638 1.121718 2.182595 11 H 3.368651 2.912923 2.112231 1.126844 2.168778 12 H 3.369006 3.795128 3.227274 2.178931 1.123285 13 H 3.049970 3.567627 3.315566 2.174074 1.125417 14 H 2.150306 3.386082 3.801544 3.514434 2.212780 15 C 3.056688 2.723692 2.168607 2.743393 3.024109 16 C 2.696637 3.045225 2.932080 3.158596 2.707118 17 C 2.902996 3.373044 3.755736 4.359996 3.907826 18 O 3.363696 3.308136 3.693481 4.694700 4.676899 19 H 3.880155 3.385915 2.396350 2.650106 3.224041 20 H 3.363074 3.906941 3.663938 3.459886 2.670136 21 C 3.450331 2.916766 2.811690 3.891985 4.277965 22 O 4.340343 3.512672 3.354281 4.604404 5.262373 23 O 3.468127 4.228948 4.823725 5.351621 4.660266 6 7 8 9 10 6 C 0.000000 7 H 3.795670 0.000000 8 H 3.388534 2.509174 0.000000 9 H 2.161368 4.304394 2.509968 0.000000 10 H 3.345363 2.476603 4.312561 4.957714 0.000000 11 H 3.191969 2.637441 3.756606 4.380809 1.802996 12 H 2.149799 4.092799 4.888037 4.294891 2.302578 13 H 2.129676 4.276360 4.614853 3.884473 2.848460 14 H 1.103176 4.881651 4.293399 2.482400 4.246117 15 C 2.894739 2.560275 3.399049 3.889930 2.813674 16 C 2.158568 3.673066 3.847279 3.365348 3.429959 17 C 2.869785 4.421566 3.844607 3.102296 4.783117 18 O 3.762570 4.049866 3.425290 3.543434 5.072752 19 H 3.562565 2.503235 4.082781 4.821511 2.285081 20 H 2.395728 4.446818 4.812265 4.022831 3.576560 21 C 3.787350 2.902142 3.110753 3.990577 4.088420 22 O 4.864927 3.045584 3.382459 4.824315 4.722939 23 O 3.424300 5.557816 4.620291 3.313445 5.850162 11 12 13 14 15 11 H 0.000000 12 H 2.956676 0.000000 13 H 2.271374 1.798212 0.000000 14 H 4.147517 2.525975 2.564811 0.000000 15 C 3.815424 3.071535 4.140884 3.656830 0.000000 16 C 4.229006 2.616457 3.765220 2.564665 1.408884 17 C 5.345670 3.986918 4.867106 3.029374 2.332609 18 O 5.633450 4.887636 5.689324 4.190265 2.369689 19 H 3.691595 3.089305 4.299557 4.359055 1.092854 20 H 4.513465 2.171032 3.620096 2.474408 2.234484 21 C 4.832313 4.485764 5.350594 4.499731 1.489370 22 O 5.419617 5.529174 6.304138 5.647492 2.504882 23 O 6.280177 4.719409 5.479468 3.208884 3.540631 16 17 18 19 20 16 C 0.000000 17 C 1.489804 0.000000 18 O 2.364044 1.408657 0.000000 19 H 2.242034 3.360536 3.359274 0.000000 20 H 1.093043 2.244928 3.338370 2.708515 0.000000 21 C 2.326930 2.277823 1.415611 2.250808 3.338534 22 O 3.534995 3.401556 2.233068 2.930851 4.523574 23 O 2.503256 1.220342 2.232136 4.548484 2.925388 21 22 23 21 C 0.000000 22 O 1.219326 0.000000 23 O 3.406321 4.433552 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882157 -0.774987 -1.402618 2 6 0 -0.845189 0.619832 -1.467700 3 6 0 -1.290482 1.333242 -0.355665 4 6 0 -2.420483 0.791961 0.445278 5 6 0 -2.377487 -0.721702 0.603095 6 6 0 -1.327908 -1.370801 -0.236824 7 1 0 -1.107762 2.418079 -0.291912 8 1 0 -0.332446 1.127012 -2.298898 9 1 0 -0.419318 -1.379419 -2.197920 10 1 0 -2.456794 1.288028 1.450689 11 1 0 -3.370252 1.077830 -0.089507 12 1 0 -2.219206 -0.990530 1.682191 13 1 0 -3.374035 -1.157421 0.313950 14 1 0 -1.204094 -2.459036 -0.104870 15 6 0 0.260282 0.697206 1.020361 16 6 0 0.297052 -0.711198 1.021686 17 6 0 1.492229 -1.119743 0.231648 18 8 0 2.163536 0.031555 -0.224613 19 1 0 -0.195619 1.341876 1.775929 20 1 0 -0.084438 -1.364130 1.810919 21 6 0 1.449404 1.157597 0.250781 22 8 0 1.922228 2.243712 -0.038266 23 8 0 1.993287 -2.189109 -0.075973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2596658 0.8538557 0.6494414 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4386099958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.011613 -0.001624 -0.003473 Ang= 1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509008009931E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001830345 -0.003022437 -0.009406208 2 6 -0.000962280 -0.002514653 0.001277260 3 6 0.000328997 -0.001256267 -0.004643144 4 6 0.000960571 0.000415969 0.002038625 5 6 -0.000875745 0.000652308 -0.000317772 6 6 -0.000122691 0.006731161 0.009188796 7 1 0.000166108 -0.000211141 0.000573783 8 1 -0.000009782 0.000043366 0.000196273 9 1 -0.000208082 -0.000128145 -0.000558338 10 1 -0.000278912 0.000666949 0.000290455 11 1 0.000023190 -0.000113635 0.000619248 12 1 0.000571127 -0.000089573 0.000280878 13 1 0.000161948 -0.000549005 -0.000669361 14 1 -0.000278271 0.000072265 0.001128047 15 6 -0.002131483 0.001004930 -0.003155529 16 6 -0.000944004 -0.002150241 0.001283321 17 6 -0.000744209 -0.000946045 -0.001320639 18 8 0.002956244 -0.002260270 0.005806704 19 1 -0.000430095 0.000911122 0.000183692 20 1 0.000531073 0.000381937 0.000130053 21 6 -0.000562917 0.003709474 -0.002807163 22 8 -0.000054456 -0.002495381 -0.000135897 23 8 0.000073325 0.001147312 0.000016915 ------------------------------------------------------------------- Cartesian Forces: Max 0.009406208 RMS 0.002341201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010150652 RMS 0.001098634 Search for a saddle point. Step number 123 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 108 109 113 114 118 122 123 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03586 0.00083 0.00253 0.00766 0.00904 Eigenvalues --- 0.01195 0.01405 0.01794 0.02000 0.02440 Eigenvalues --- 0.02860 0.03006 0.03175 0.03576 0.03745 Eigenvalues --- 0.03866 0.03942 0.04136 0.04293 0.04645 Eigenvalues --- 0.04763 0.05076 0.05509 0.05644 0.06310 Eigenvalues --- 0.06584 0.06764 0.06851 0.07651 0.09053 Eigenvalues --- 0.09632 0.09823 0.10094 0.11632 0.13059 Eigenvalues --- 0.13416 0.15238 0.16509 0.18826 0.21535 Eigenvalues --- 0.26992 0.29360 0.30408 0.34232 0.35188 Eigenvalues --- 0.36543 0.37925 0.39046 0.39611 0.39679 Eigenvalues --- 0.39763 0.40245 0.40631 0.41093 0.42155 Eigenvalues --- 0.44311 0.44592 0.46916 0.53557 0.59141 Eigenvalues --- 0.64798 0.93267 0.95011 Eigenvectors required to have negative eigenvalues: R8 R16 D70 D14 D5 1 -0.53878 -0.33974 -0.18465 -0.17222 0.17065 D11 D17 D82 D81 D44 1 -0.16643 0.16620 0.16453 0.15974 -0.15703 RFO step: Lambda0=8.340870570D-06 Lambda=-9.72927649D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03623385 RMS(Int)= 0.00064006 Iteration 2 RMS(Cart)= 0.00084662 RMS(Int)= 0.00016301 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00016301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63962 0.00161 0.00000 0.00111 0.00115 2.64076 R2 2.61354 0.01015 0.00000 0.02514 0.02519 2.63873 R3 2.08047 0.00042 0.00000 -0.00056 -0.00056 2.07991 R4 2.63470 -0.00077 0.00000 -0.00079 -0.00080 2.63390 R5 2.07958 -0.00019 0.00000 0.00009 0.00009 2.07967 R6 2.81017 0.00344 0.00000 0.00767 0.00775 2.81792 R7 2.08241 0.00019 0.00000 0.00019 0.00019 2.08260 R8 4.09807 0.00095 0.00000 -0.01318 -0.01322 4.08485 R9 2.87706 0.00058 0.00000 0.00060 0.00060 2.87766 R10 2.11974 0.00006 0.00000 0.00043 0.00043 2.12017 R11 2.12943 0.00004 0.00000 -0.00073 -0.00073 2.12870 R12 2.82096 -0.00056 0.00000 -0.00389 -0.00398 2.81698 R13 2.12270 -0.00014 0.00000 -0.00092 -0.00092 2.12179 R14 2.12673 -0.00021 0.00000 0.00063 0.00063 2.12736 R15 2.08470 0.00014 0.00000 -0.00144 -0.00144 2.08326 R16 4.07910 0.00097 0.00000 0.00359 0.00362 4.08272 R17 2.66241 -0.00085 0.00000 -0.00073 -0.00089 2.66151 R18 2.06519 -0.00038 0.00000 -0.00014 -0.00014 2.06506 R19 2.81450 -0.00120 0.00000 -0.00134 -0.00136 2.81314 R20 2.81532 -0.00076 0.00000 0.00047 0.00042 2.81574 R21 2.06555 0.00031 0.00000 0.00019 0.00019 2.06574 R22 2.66198 -0.00066 0.00000 0.00058 0.00066 2.66264 R23 2.30611 0.00095 0.00000 0.00031 0.00031 2.30642 R24 2.67512 -0.00411 0.00000 -0.01540 -0.01529 2.65983 R25 2.30419 0.00234 0.00000 0.00314 0.00314 2.30733 A1 2.06916 -0.00161 0.00000 -0.00424 -0.00439 2.06477 A2 2.09837 0.00038 0.00000 0.00121 0.00128 2.09966 A3 2.10354 0.00119 0.00000 0.00217 0.00223 2.10577 A4 2.05481 0.00076 0.00000 0.00711 0.00691 2.06173 A5 2.10335 -0.00028 0.00000 -0.00294 -0.00285 2.10050 A6 2.11230 -0.00046 0.00000 -0.00410 -0.00399 2.10831 A7 2.07834 0.00054 0.00000 0.00407 0.00390 2.08224 A8 2.09085 -0.00031 0.00000 0.00789 0.00792 2.09877 A9 1.69877 0.00020 0.00000 -0.00902 -0.00903 1.68974 A10 2.04112 -0.00015 0.00000 -0.00884 -0.00873 2.03239 A11 1.66582 -0.00059 0.00000 0.00313 0.00295 1.66877 A12 1.70465 0.00021 0.00000 -0.00182 -0.00161 1.70304 A13 1.97823 0.00041 0.00000 0.00388 0.00323 1.98146 A14 1.92451 0.00052 0.00000 0.00086 0.00116 1.92567 A15 1.86765 -0.00018 0.00000 0.00225 0.00234 1.87000 A16 1.92589 -0.00095 0.00000 -0.00640 -0.00633 1.91956 A17 1.90204 0.00019 0.00000 -0.00021 0.00009 1.90213 A18 1.86075 0.00002 0.00000 -0.00035 -0.00045 1.86030 A19 1.97560 0.00054 0.00000 0.00765 0.00686 1.98247 A20 1.91931 -0.00046 0.00000 -0.00320 -0.00303 1.91627 A21 1.91058 -0.00024 0.00000 -0.00656 -0.00629 1.90429 A22 1.91493 0.00001 0.00000 0.00484 0.00500 1.91993 A23 1.88566 -0.00004 0.00000 -0.00608 -0.00575 1.87991 A24 1.85348 0.00018 0.00000 0.00297 0.00285 1.85633 A25 2.11013 -0.00056 0.00000 -0.01332 -0.01343 2.09670 A26 2.08245 0.00080 0.00000 0.01091 0.01087 2.09332 A27 1.68825 -0.00097 0.00000 -0.00059 -0.00057 1.68768 A28 2.02700 -0.00012 0.00000 0.00002 0.00019 2.02719 A29 1.63923 0.00023 0.00000 0.00837 0.00810 1.64732 A30 1.71854 0.00042 0.00000 -0.00192 -0.00174 1.71680 A31 1.88857 0.00053 0.00000 -0.00319 -0.00373 1.88484 A32 1.53815 0.00035 0.00000 0.00818 0.00825 1.54640 A33 1.72380 -0.00105 0.00000 0.00684 0.00718 1.73099 A34 2.21421 -0.00130 0.00000 -0.01565 -0.01556 2.19865 A35 1.86363 0.00124 0.00000 0.00542 0.00537 1.86900 A36 2.10361 0.00007 0.00000 0.00476 0.00470 2.10831 A37 1.86009 0.00057 0.00000 0.01193 0.01140 1.87149 A38 1.78334 0.00004 0.00000 -0.02500 -0.02481 1.75853 A39 1.54650 -0.00051 0.00000 0.00032 0.00056 1.54706 A40 1.86980 -0.00064 0.00000 -0.00379 -0.00369 1.86611 A41 2.20027 0.00018 0.00000 0.00295 0.00288 2.20315 A42 2.09334 0.00048 0.00000 0.00679 0.00672 2.10006 A43 1.90705 -0.00157 0.00000 -0.00518 -0.00533 1.90172 A44 2.35092 0.00004 0.00000 0.00093 0.00100 2.35192 A45 2.02514 0.00153 0.00000 0.00426 0.00433 2.02947 A46 1.87647 0.00256 0.00000 0.00945 0.00948 1.88596 A47 1.90753 -0.00159 0.00000 -0.00561 -0.00569 1.90184 A48 2.35666 -0.00022 0.00000 -0.00603 -0.00599 2.35067 A49 2.01896 0.00181 0.00000 0.01162 0.01166 2.03062 D1 -0.02386 -0.00002 0.00000 0.00788 0.00780 -0.01606 D2 2.94879 0.00006 0.00000 0.00799 0.00790 2.95669 D3 -2.99976 0.00015 0.00000 0.01349 0.01347 -2.98629 D4 -0.02711 0.00023 0.00000 0.01360 0.01358 -0.01354 D5 0.56920 -0.00006 0.00000 0.01430 0.01418 0.58338 D6 -2.96235 0.00028 0.00000 0.00736 0.00738 -2.95497 D7 -1.15304 0.00039 0.00000 0.00757 0.00781 -1.14523 D8 -2.73859 -0.00031 0.00000 0.00857 0.00839 -2.73020 D9 0.01304 0.00003 0.00000 0.00164 0.00159 0.01464 D10 1.82236 0.00014 0.00000 0.00184 0.00202 1.82437 D11 -0.60819 0.00038 0.00000 0.00866 0.00875 -0.59943 D12 2.94621 0.00023 0.00000 0.00232 0.00231 2.94852 D13 1.14464 -0.00006 0.00000 0.00795 0.00776 1.15239 D14 2.70326 0.00028 0.00000 0.00843 0.00852 2.71178 D15 -0.02552 0.00013 0.00000 0.00209 0.00208 -0.02345 D16 -1.82710 -0.00016 0.00000 0.00772 0.00753 -1.81957 D17 0.67256 0.00037 0.00000 -0.04826 -0.04813 0.62443 D18 2.84140 -0.00018 0.00000 -0.05315 -0.05318 2.78822 D19 -1.42465 0.00001 0.00000 -0.05187 -0.05181 -1.47646 D20 -2.87026 0.00048 0.00000 -0.03829 -0.03817 -2.90843 D21 -0.70142 -0.00007 0.00000 -0.04319 -0.04322 -0.74464 D22 1.31571 0.00011 0.00000 -0.04190 -0.04185 1.27386 D23 -1.09930 0.00037 0.00000 -0.04046 -0.04017 -1.13947 D24 1.06955 -0.00018 0.00000 -0.04535 -0.04522 1.02432 D25 3.08668 0.00000 0.00000 -0.04407 -0.04385 3.04283 D26 -0.93566 -0.00137 0.00000 -0.04604 -0.04593 -0.98158 D27 3.10653 -0.00023 0.00000 -0.03174 -0.03162 3.07491 D28 1.00147 -0.00029 0.00000 -0.03823 -0.03820 0.96327 D29 1.16397 -0.00090 0.00000 -0.04290 -0.04301 1.12097 D30 -1.07703 0.00024 0.00000 -0.02860 -0.02870 -1.10573 D31 3.10110 0.00018 0.00000 -0.03510 -0.03528 3.06582 D32 -3.05667 -0.00114 0.00000 -0.05165 -0.05164 -3.10831 D33 0.98552 0.00000 0.00000 -0.03735 -0.03734 0.94818 D34 -1.11954 -0.00006 0.00000 -0.04384 -0.04392 -1.16346 D35 -0.14477 0.00036 0.00000 0.06700 0.06716 -0.07761 D36 2.00385 0.00041 0.00000 0.07636 0.07632 2.08017 D37 -2.24936 0.00022 0.00000 0.07431 0.07440 -2.17496 D38 -2.31286 0.00011 0.00000 0.06795 0.06815 -2.24471 D39 -0.16424 0.00016 0.00000 0.07730 0.07731 -0.08693 D40 1.86573 -0.00003 0.00000 0.07525 0.07539 1.94112 D41 1.93278 0.00052 0.00000 0.07215 0.07224 2.00502 D42 -2.20179 0.00057 0.00000 0.08150 0.08140 -2.12039 D43 -0.17182 0.00039 0.00000 0.07945 0.07948 -0.09233 D44 -0.45389 0.00020 0.00000 -0.05359 -0.05354 -0.50743 D45 3.06588 -0.00033 0.00000 -0.04932 -0.04943 3.01645 D46 1.29577 -0.00090 0.00000 -0.05147 -0.05168 1.24409 D47 -2.60493 0.00041 0.00000 -0.05848 -0.05829 -2.66321 D48 0.91484 -0.00012 0.00000 -0.05420 -0.05418 0.86067 D49 -0.85527 -0.00069 0.00000 -0.05635 -0.05642 -0.91169 D50 1.66479 0.00021 0.00000 -0.06122 -0.06113 1.60366 D51 -1.09862 -0.00032 0.00000 -0.05695 -0.05702 -1.15564 D52 -2.86873 -0.00089 0.00000 -0.05910 -0.05927 -2.92801 D53 1.07064 -0.00048 0.00000 -0.04504 -0.04504 1.02560 D54 -0.88849 0.00001 0.00000 -0.03485 -0.03471 -0.92321 D55 -2.98923 -0.00036 0.00000 -0.03945 -0.03945 -3.02868 D56 -1.05455 0.00020 0.00000 -0.03290 -0.03274 -1.08728 D57 -3.01368 0.00069 0.00000 -0.02270 -0.02241 -3.03609 D58 1.16877 0.00031 0.00000 -0.02730 -0.02715 1.14162 D59 -3.09956 0.00021 0.00000 -0.03432 -0.03431 -3.13387 D60 1.22449 0.00070 0.00000 -0.02413 -0.02398 1.20051 D61 -0.87625 0.00033 0.00000 -0.02873 -0.02872 -0.90497 D62 -0.07677 -0.00033 0.00000 0.04891 0.04911 -0.02766 D63 1.82193 -0.00031 0.00000 0.02422 0.02442 1.84634 D64 -1.83406 -0.00019 0.00000 0.03768 0.03792 -1.79614 D65 1.69916 -0.00005 0.00000 0.04954 0.04947 1.74864 D66 -2.68532 -0.00004 0.00000 0.02485 0.02478 -2.66055 D67 -0.05813 0.00009 0.00000 0.03832 0.03828 -0.01985 D68 -1.91758 0.00012 0.00000 0.04018 0.04025 -1.87734 D69 -0.01888 0.00013 0.00000 0.01550 0.01555 -0.00333 D70 2.60831 0.00026 0.00000 0.02896 0.02906 2.63737 D71 -1.93308 -0.00060 0.00000 -0.01198 -0.01165 -1.94474 D72 1.21672 -0.00032 0.00000 -0.00842 -0.00814 1.20859 D73 0.02394 -0.00008 0.00000 -0.01121 -0.01130 0.01264 D74 -3.10944 0.00021 0.00000 -0.00765 -0.00778 -3.11722 D75 2.72668 -0.00039 0.00000 -0.02658 -0.02662 2.70006 D76 -0.40670 -0.00011 0.00000 -0.02301 -0.02310 -0.42980 D77 1.95990 0.00025 0.00000 -0.01374 -0.01395 1.94595 D78 -1.19653 0.00036 0.00000 -0.01285 -0.01305 -1.20958 D79 0.00803 -0.00017 0.00000 -0.01511 -0.01503 -0.00699 D80 3.13479 -0.00006 0.00000 -0.01423 -0.01413 3.12066 D81 -2.65674 -0.00021 0.00000 -0.02650 -0.02648 -2.68321 D82 0.47002 -0.00010 0.00000 -0.02562 -0.02558 0.44444 D83 0.00699 0.00013 0.00000 0.00800 0.00795 0.01494 D84 -3.12286 0.00006 0.00000 0.00732 0.00725 -3.11561 D85 -0.01884 -0.00003 0.00000 0.00176 0.00182 -0.01702 D86 3.11631 -0.00026 0.00000 -0.00111 -0.00104 3.11527 Item Value Threshold Converged? Maximum Force 0.010151 0.000450 NO RMS Force 0.001099 0.000300 NO Maximum Displacement 0.148291 0.001800 NO RMS Displacement 0.036169 0.001200 NO Predicted change in Energy=-5.514746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.607618 0.743075 -1.068070 2 6 0 1.670076 -0.652961 -1.067731 3 6 0 1.560681 -1.315317 0.153742 4 6 0 2.132144 -0.686082 1.378938 5 6 0 1.999091 0.830713 1.401913 6 6 0 1.419654 1.397672 0.150938 7 1 0 1.422345 -2.408293 0.182206 8 1 0 1.642214 -1.211064 -2.015821 9 1 0 1.542886 1.295829 -2.017639 10 1 0 1.663001 -1.126088 2.298209 11 1 0 3.224578 -0.958671 1.413509 12 1 0 1.383909 1.145074 2.287018 13 1 0 3.017791 1.287863 1.545343 14 1 0 1.190393 2.475865 0.166833 15 6 0 -0.486919 -0.758044 0.565243 16 6 0 -0.569608 0.647627 0.535582 17 6 0 -1.255815 1.014959 -0.734993 18 8 0 -1.563328 -0.161961 -1.446049 19 1 0 -0.447630 -1.379951 1.462938 20 1 0 -0.623412 1.310127 1.403429 21 6 0 -1.124989 -1.260126 -0.682499 22 8 0 -1.344032 -2.366792 -1.149535 23 8 0 -1.599383 2.065019 -1.253614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397432 0.000000 3 C 2.394161 1.393800 0.000000 4 C 2.881921 2.490139 1.491178 0.000000 5 C 2.502349 2.899773 2.521028 1.522793 0.000000 6 C 1.396356 2.398533 2.716654 2.521440 1.490680 7 H 3.395384 2.169078 1.102063 2.214044 3.508772 8 H 2.172116 1.100513 2.173595 3.469874 3.997139 9 H 1.100640 2.171701 3.396071 3.976422 3.481062 10 H 3.850802 3.399037 2.155230 1.121945 2.178388 11 H 3.415953 2.943889 2.117253 1.126459 2.168836 12 H 3.386483 3.816957 3.261233 2.176603 1.122801 13 H 3.019158 3.522966 3.291849 2.169912 1.125748 14 H 2.168323 3.397616 3.809245 3.514827 2.210417 15 C 3.050928 2.707448 2.161609 2.743496 3.066661 16 C 2.705758 3.046034 2.921829 3.128817 2.717032 17 C 2.895533 3.384304 3.762006 4.340566 3.898041 18 O 3.319165 3.292280 3.694455 4.681001 4.667667 19 H 3.890667 3.378976 2.398226 2.672779 3.298060 20 H 3.377477 3.901336 3.636610 3.402725 2.665963 21 C 3.410077 2.886077 2.813392 3.897175 4.298402 22 O 4.288374 3.468249 3.352832 4.615383 5.283029 23 O 3.473733 4.255741 4.836665 5.331340 4.639434 6 7 8 9 10 6 C 0.000000 7 H 3.806094 0.000000 8 H 3.398511 2.512572 0.000000 9 H 2.174462 4.309799 2.508861 0.000000 10 H 3.322552 2.485847 4.314917 4.950419 0.000000 11 H 3.225552 2.620220 3.785218 4.436624 1.802566 12 H 2.151260 4.130149 4.912487 4.310228 2.288274 13 H 2.123786 4.250312 4.562755 3.856196 2.868697 14 H 1.102413 4.889687 4.308314 2.507718 4.211911 15 C 2.907538 2.552514 3.376437 3.874246 2.785818 16 C 2.160482 3.664887 3.854418 3.376645 3.352232 17 C 2.844201 4.442122 3.872244 3.091407 4.722699 18 O 3.725722 4.075716 3.420637 3.478568 5.035693 19 H 3.594897 2.488889 4.061740 4.820412 2.284051 20 H 2.398023 4.416237 4.814637 4.049290 3.458823 21 C 3.772760 2.924879 3.072062 3.928494 4.083562 22 O 4.847719 3.070520 3.317201 4.743701 4.740098 23 O 3.395983 5.585959 4.671362 3.324040 5.782885 11 12 13 14 15 11 H 0.000000 12 H 2.928622 0.000000 13 H 2.259880 1.800011 0.000000 14 H 4.181884 2.510705 2.578958 0.000000 15 C 3.812481 3.175903 4.174844 3.664734 0.000000 16 C 4.212694 2.670432 3.781395 2.564378 1.408413 17 C 5.346512 4.014675 4.851610 2.988556 2.329239 18 O 5.633459 4.932579 5.660129 4.140349 2.357810 19 H 3.696624 3.226360 4.374147 4.385240 1.092780 20 H 4.467053 2.199388 3.644035 2.485559 2.235736 21 C 4.837650 4.571388 5.349594 4.476605 1.488651 22 O 5.424406 5.620032 6.296377 5.622052 2.502634 23 O 6.287038 4.720424 5.454945 3.157422 3.537726 16 17 18 19 20 16 C 0.000000 17 C 1.490025 0.000000 18 O 2.360036 1.409009 0.000000 19 H 2.232922 3.349576 3.345219 0.000000 20 H 1.093142 2.249423 3.342156 2.696472 0.000000 21 C 2.330599 2.279448 1.407521 2.253015 3.347965 22 O 3.539219 3.408207 2.235463 2.932986 4.533944 23 O 2.504129 1.220505 2.235569 4.535859 2.929549 21 22 23 21 C 0.000000 22 O 1.220988 0.000000 23 O 3.407023 4.440382 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853490 -0.721119 -1.429180 2 6 0 -0.837906 0.676167 -1.442101 3 6 0 -1.296084 1.348911 -0.310657 4 6 0 -2.417192 0.765905 0.481072 5 6 0 -2.388282 -0.755188 0.546928 6 6 0 -1.308137 -1.367520 -0.277975 7 1 0 -1.133547 2.433887 -0.206011 8 1 0 -0.329474 1.219124 -2.253165 9 1 0 -0.368107 -1.289389 -2.237190 10 1 0 -2.426366 1.194461 1.517901 11 1 0 -3.376327 1.093239 -0.010684 12 1 0 -2.291244 -1.087757 1.614946 13 1 0 -3.372029 -1.158806 0.177277 14 1 0 -1.169483 -2.455511 -0.166778 15 6 0 0.270300 0.695620 1.028076 16 6 0 0.286040 -0.712701 1.024904 17 6 0 1.479140 -1.131284 0.236568 18 8 0 2.149601 0.018921 -0.224752 19 1 0 -0.164379 1.330966 1.803677 20 1 0 -0.117587 -1.365100 1.803634 21 6 0 1.454141 1.148003 0.247080 22 8 0 1.926277 2.235820 -0.043700 23 8 0 1.976295 -2.204226 -0.065533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576043 0.8582630 0.6509289 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6252067868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.008617 0.001644 0.000744 Ang= -1.01 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) = -0.513828999140E-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 -0.000419458 0.000672442 0.002477417 2 6 -0.000276134 0.001061751 0.000105714 3 6 -0.000229636 0.000858248 0.000529488 4 6 -0.000203733 -0.000328866 -0.000424758 5 6 0.000050151 0.000003382 0.000072663 6 6 0.000000796 -0.002082397 -0.002471663 7 1 0.000310832 -0.000053076 -0.000216970 8 1 0.000073774 0.000003087 -0.000024188 9 1 0.000007858 0.000035946 0.000153655 10 1 -0.000306143 0.000003981 -0.000193116 11 1 -0.000072490 -0.000168729 0.000333707 12 1 0.000170444 0.000270149 0.000043966 13 1 0.000119505 -0.000046773 -0.000210850 14 1 -0.000120165 -0.000198146 -0.000136517 15 6 0.001183696 -0.000760890 0.000678098 16 6 0.000260386 0.000970046 -0.000684028 17 6 0.000197170 -0.000003474 0.000604870 18 8 -0.000845728 0.000661864 -0.001156119 19 1 -0.000197281 -0.000143520 0.000026281 20 1 -0.000080038 -0.000108852 -0.000027329 21 6 0.000076738 -0.001045372 0.000652170 22 8 0.000152425 0.000660291 -0.000006113 23 8 0.000147031 -0.000261093 -0.000126379 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477417 RMS 0.000653906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002891648 RMS 0.000311426 Search for a saddle point. Step number 124 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 103 104 105 106 107 109 110 112 113 114 117 118 119 120 121 122 123 124 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03635 -0.00105 0.00380 0.00769 0.00882 Eigenvalues --- 0.01171 0.01407 0.01777 0.01976 0.02441 Eigenvalues --- 0.02860 0.03011 0.03172 0.03564 0.03741 Eigenvalues --- 0.03866 0.03944 0.04148 0.04295 0.04655 Eigenvalues --- 0.04782 0.05083 0.05506 0.05629 0.06310 Eigenvalues --- 0.06575 0.06758 0.06844 0.07638 0.09050 Eigenvalues --- 0.09638 0.09835 0.10126 0.11644 0.13084 Eigenvalues --- 0.13457 0.15255 0.16504 0.18846 0.21579 Eigenvalues --- 0.27082 0.29410 0.30452 0.34284 0.35239 Eigenvalues --- 0.36562 0.37923 0.39121 0.39611 0.39679 Eigenvalues --- 0.39784 0.40245 0.40631 0.41094 0.42157 Eigenvalues --- 0.44329 0.44783 0.47304 0.53563 0.59208 Eigenvalues --- 0.64907 0.93269 0.95031 Eigenvectors required to have negative eigenvalues: R8 R16 D70 D14 D82 1 -0.53449 -0.34311 -0.18253 -0.17318 0.16918 D5 D11 D17 D81 D44 1 0.16883 -0.16414 0.16262 0.16154 -0.15666 RFO step: Lambda0=3.522861862D-06 Lambda=-1.30607756D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07720161 RMS(Int)= 0.00253166 Iteration 2 RMS(Cart)= 0.00347947 RMS(Int)= 0.00066055 Iteration 3 RMS(Cart)= 0.00000556 RMS(Int)= 0.00066053 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64076 -0.00081 0.00000 -0.00111 -0.00078 2.63998 R2 2.63873 -0.00289 0.00000 -0.03571 -0.03548 2.60325 R3 2.07991 -0.00011 0.00000 0.00081 0.00081 2.08072 R4 2.63390 -0.00013 0.00000 -0.00460 -0.00452 2.62938 R5 2.07967 0.00002 0.00000 0.00029 0.00029 2.07996 R6 2.81792 -0.00078 0.00000 -0.00537 -0.00556 2.81236 R7 2.08260 0.00001 0.00000 0.00148 0.00148 2.08407 R8 4.08485 -0.00059 0.00000 -0.00827 -0.00843 4.07642 R9 2.87766 -0.00012 0.00000 0.00159 0.00189 2.87955 R10 2.12017 -0.00003 0.00000 0.00126 0.00126 2.12142 R11 2.12870 -0.00002 0.00000 -0.00067 -0.00067 2.12803 R12 2.81698 0.00001 0.00000 0.00027 0.00069 2.81766 R13 2.12179 0.00002 0.00000 -0.00075 -0.00075 2.12104 R14 2.12736 0.00006 0.00000 0.00130 0.00130 2.12865 R15 2.08326 -0.00017 0.00000 0.00048 0.00048 2.08374 R16 4.08272 -0.00053 0.00000 0.03723 0.03700 4.11972 R17 2.66151 0.00040 0.00000 0.00001 -0.00083 2.66069 R18 2.06506 0.00010 0.00000 0.00201 0.00201 2.06707 R19 2.81314 0.00023 0.00000 0.00661 0.00645 2.81959 R20 2.81574 -0.00012 0.00000 -0.01025 -0.01023 2.80551 R21 2.06574 -0.00008 0.00000 -0.00220 -0.00220 2.06354 R22 2.66264 0.00007 0.00000 -0.00119 -0.00095 2.66169 R23 2.30642 -0.00021 0.00000 0.00048 0.00048 2.30690 R24 2.65983 0.00094 0.00000 0.01260 0.01273 2.67256 R25 2.30733 -0.00062 0.00000 -0.00398 -0.00398 2.30335 A1 2.06477 0.00038 0.00000 0.00087 0.00022 2.06498 A2 2.09966 -0.00007 0.00000 -0.00268 -0.00241 2.09725 A3 2.10577 -0.00029 0.00000 0.00109 0.00143 2.10720 A4 2.06173 -0.00006 0.00000 -0.00052 -0.00134 2.06038 A5 2.10050 0.00002 0.00000 0.00116 0.00154 2.10205 A6 2.10831 0.00005 0.00000 0.00015 0.00053 2.10884 A7 2.08224 -0.00005 0.00000 0.02131 0.02055 2.10279 A8 2.09877 0.00010 0.00000 -0.00954 -0.00936 2.08941 A9 1.68974 -0.00010 0.00000 -0.01556 -0.01557 1.67417 A10 2.03239 -0.00006 0.00000 -0.00972 -0.00898 2.02341 A11 1.66877 0.00017 0.00000 -0.00760 -0.00836 1.66041 A12 1.70304 -0.00004 0.00000 0.01853 0.01916 1.72220 A13 1.98146 -0.00028 0.00000 0.00316 0.00047 1.98193 A14 1.92567 -0.00008 0.00000 -0.00934 -0.00868 1.91699 A15 1.87000 0.00017 0.00000 0.00660 0.00757 1.87757 A16 1.91956 0.00032 0.00000 0.00186 0.00260 1.92216 A17 1.90213 -0.00006 0.00000 0.00035 0.00117 1.90331 A18 1.86030 -0.00006 0.00000 -0.00277 -0.00316 1.85714 A19 1.98247 -0.00014 0.00000 -0.00593 -0.00801 1.97445 A20 1.91627 0.00023 0.00000 0.00738 0.00769 1.92396 A21 1.90429 -0.00003 0.00000 0.00211 0.00301 1.90730 A22 1.91993 -0.00006 0.00000 0.00023 0.00112 1.92104 A23 1.87991 0.00004 0.00000 -0.00217 -0.00177 1.87814 A24 1.85633 -0.00003 0.00000 -0.00154 -0.00187 1.85446 A25 2.09670 0.00025 0.00000 0.00779 0.00717 2.10387 A26 2.09332 -0.00020 0.00000 -0.00885 -0.00870 2.08463 A27 1.68768 0.00018 0.00000 0.00744 0.00731 1.69499 A28 2.02719 -0.00006 0.00000 0.00361 0.00409 2.03128 A29 1.64732 0.00000 0.00000 -0.00513 -0.00581 1.64151 A30 1.71680 -0.00014 0.00000 -0.00892 -0.00823 1.70857 A31 1.88484 -0.00023 0.00000 -0.00516 -0.00754 1.87730 A32 1.54640 0.00005 0.00000 -0.00877 -0.00717 1.53923 A33 1.73099 0.00025 0.00000 0.05502 0.05606 1.78705 A34 2.19865 0.00032 0.00000 0.01640 0.01586 2.21451 A35 1.86900 -0.00029 0.00000 -0.00967 -0.00946 1.85954 A36 2.10831 -0.00005 0.00000 -0.02546 -0.02572 2.08259 A37 1.87149 -0.00017 0.00000 0.00010 -0.00242 1.86907 A38 1.75853 -0.00003 0.00000 -0.03770 -0.03608 1.72246 A39 1.54706 0.00014 0.00000 0.00036 0.00119 1.54824 A40 1.86611 0.00012 0.00000 0.00926 0.00925 1.87536 A41 2.20315 -0.00002 0.00000 -0.00100 -0.00110 2.20204 A42 2.10006 -0.00009 0.00000 0.00908 0.00865 2.10871 A43 1.90172 0.00042 0.00000 0.00397 0.00363 1.90535 A44 2.35192 -0.00001 0.00000 0.00116 0.00126 2.35319 A45 2.02947 -0.00041 0.00000 -0.00493 -0.00483 2.02464 A46 1.88596 -0.00054 0.00000 -0.00733 -0.00764 1.87832 A47 1.90184 0.00029 0.00000 0.00456 0.00395 1.90579 A48 2.35067 0.00011 0.00000 0.00754 0.00776 2.35844 A49 2.03062 -0.00039 0.00000 -0.01191 -0.01170 2.01892 D1 -0.01606 0.00004 0.00000 0.03959 0.03981 0.02374 D2 2.95669 0.00009 0.00000 0.04484 0.04477 3.00146 D3 -2.98629 -0.00004 0.00000 0.04421 0.04456 -2.94173 D4 -0.01354 0.00001 0.00000 0.04946 0.04952 0.03598 D5 0.58338 -0.00003 0.00000 -0.01071 -0.01083 0.57255 D6 -2.95497 -0.00008 0.00000 -0.00259 -0.00251 -2.95747 D7 -1.14523 -0.00019 0.00000 -0.01084 -0.01000 -1.15523 D8 -2.73020 0.00008 0.00000 -0.01573 -0.01600 -2.74621 D9 0.01464 0.00003 0.00000 -0.00761 -0.00768 0.00696 D10 1.82437 -0.00008 0.00000 -0.01586 -0.01517 1.80920 D11 -0.59943 -0.00001 0.00000 0.01789 0.01831 -0.58113 D12 2.94852 0.00003 0.00000 0.01436 0.01416 2.96268 D13 1.15239 0.00012 0.00000 0.00457 0.00350 1.15590 D14 2.71178 -0.00006 0.00000 0.01251 0.01323 2.72501 D15 -0.02345 -0.00002 0.00000 0.00899 0.00908 -0.01437 D16 -1.81957 0.00006 0.00000 -0.00080 -0.00158 -1.82115 D17 0.62443 -0.00033 0.00000 -0.10645 -0.10666 0.51777 D18 2.78822 -0.00018 0.00000 -0.10890 -0.10958 2.67863 D19 -1.47646 -0.00020 0.00000 -0.11335 -0.11365 -1.59012 D20 -2.90843 -0.00033 0.00000 -0.10337 -0.10308 -3.01151 D21 -0.74464 -0.00018 0.00000 -0.10582 -0.10601 -0.85065 D22 1.27386 -0.00020 0.00000 -0.11027 -0.11007 1.16379 D23 -1.13947 -0.00030 0.00000 -0.08829 -0.08755 -1.22701 D24 1.02432 -0.00015 0.00000 -0.09074 -0.09047 0.93385 D25 3.04283 -0.00017 0.00000 -0.09519 -0.09454 2.94829 D26 -0.98158 0.00038 0.00000 -0.09416 -0.09436 -1.07594 D27 3.07491 0.00007 0.00000 -0.10721 -0.10699 2.96792 D28 0.96327 0.00010 0.00000 -0.08360 -0.08368 0.87959 D29 1.12097 0.00035 0.00000 -0.07670 -0.07768 1.04329 D30 -1.10573 0.00004 0.00000 -0.08975 -0.09030 -1.19604 D31 3.06582 0.00006 0.00000 -0.06615 -0.06700 2.99882 D32 -3.10831 0.00031 0.00000 -0.08484 -0.08520 3.08968 D33 0.94818 0.00000 0.00000 -0.09789 -0.09782 0.85035 D34 -1.16346 0.00003 0.00000 -0.07429 -0.07451 -1.23797 D35 -0.07761 0.00006 0.00000 0.12360 0.12320 0.04560 D36 2.08017 0.00005 0.00000 0.12525 0.12471 2.20488 D37 -2.17496 0.00012 0.00000 0.12875 0.12856 -2.04639 D38 -2.24471 0.00012 0.00000 0.13212 0.13226 -2.11245 D39 -0.08693 0.00011 0.00000 0.13377 0.13377 0.04683 D40 1.94112 0.00018 0.00000 0.13728 0.13762 2.07874 D41 2.00502 0.00005 0.00000 0.13420 0.13392 2.13894 D42 -2.12039 0.00004 0.00000 0.13585 0.13542 -1.98497 D43 -0.09233 0.00011 0.00000 0.13936 0.13928 0.04695 D44 -0.50743 -0.00008 0.00000 -0.07683 -0.07698 -0.58441 D45 3.01645 0.00001 0.00000 -0.08186 -0.08222 2.93423 D46 1.24409 0.00018 0.00000 -0.06979 -0.07063 1.17346 D47 -2.66321 -0.00022 0.00000 -0.08237 -0.08208 -2.74530 D48 0.86067 -0.00014 0.00000 -0.08740 -0.08732 0.77334 D49 -0.91169 0.00003 0.00000 -0.07532 -0.07573 -0.98743 D50 1.60366 -0.00017 0.00000 -0.07945 -0.07947 1.52419 D51 -1.15564 -0.00009 0.00000 -0.08448 -0.08471 -1.24035 D52 -2.92801 0.00009 0.00000 -0.07240 -0.07311 -3.00112 D53 1.02560 0.00014 0.00000 -0.08680 -0.08681 0.93879 D54 -0.92321 0.00007 0.00000 -0.08156 -0.08175 -1.00495 D55 -3.02868 0.00014 0.00000 -0.08771 -0.08805 -3.11673 D56 -1.08728 -0.00014 0.00000 -0.09500 -0.09421 -1.18149 D57 -3.03609 -0.00021 0.00000 -0.08976 -0.08914 -3.12524 D58 1.14162 -0.00014 0.00000 -0.09591 -0.09545 1.04617 D59 -3.13387 -0.00006 0.00000 -0.09619 -0.09594 3.05337 D60 1.20051 -0.00013 0.00000 -0.09095 -0.09088 1.10963 D61 -0.90497 -0.00006 0.00000 -0.09710 -0.09718 -1.00215 D62 -0.02766 0.00008 0.00000 0.11004 0.10950 0.08184 D63 1.84634 0.00003 0.00000 0.07150 0.07172 1.91807 D64 -1.79614 0.00004 0.00000 0.10994 0.11039 -1.68575 D65 1.74864 0.00011 0.00000 0.10215 0.10136 1.84999 D66 -2.66055 0.00006 0.00000 0.06361 0.06358 -2.59696 D67 -0.01985 0.00007 0.00000 0.10205 0.10225 0.08240 D68 -1.87734 0.00002 0.00000 0.05414 0.05336 -1.82398 D69 -0.00333 -0.00003 0.00000 0.01561 0.01559 0.01225 D70 2.63737 -0.00002 0.00000 0.05405 0.05425 2.69162 D71 -1.94474 0.00020 0.00000 -0.05084 -0.04921 -1.99395 D72 1.20859 0.00011 0.00000 -0.07288 -0.07172 1.13687 D73 0.01264 -0.00003 0.00000 -0.03748 -0.03785 -0.02521 D74 -3.11722 -0.00013 0.00000 -0.05952 -0.06036 3.10561 D75 2.70006 0.00001 0.00000 -0.06880 -0.06806 2.63199 D76 -0.42980 -0.00009 0.00000 -0.09084 -0.09057 -0.52038 D77 1.94595 -0.00007 0.00000 -0.00107 -0.00272 1.94323 D78 -1.20958 -0.00004 0.00000 0.01725 0.01584 -1.19375 D79 -0.00699 0.00008 0.00000 0.01103 0.01152 0.00452 D80 3.12066 0.00012 0.00000 0.02936 0.03007 -3.13245 D81 -2.68321 0.00005 0.00000 -0.02119 -0.02128 -2.70450 D82 0.44444 0.00009 0.00000 -0.00287 -0.00273 0.44171 D83 0.01494 -0.00011 0.00000 -0.03467 -0.03525 -0.02031 D84 -3.11561 -0.00014 0.00000 -0.04922 -0.04993 3.11764 D85 -0.01702 0.00009 0.00000 0.04439 0.04503 0.02801 D86 3.11527 0.00017 0.00000 0.06200 0.06277 -3.10515 Item Value Threshold Converged? Maximum Force 0.002892 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.312999 0.001800 NO RMS Displacement 0.077253 0.001200 NO Predicted change in Energy=-7.512564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586798 0.709861 -1.082607 2 6 0 1.694126 -0.682594 -1.047788 3 6 0 1.590764 -1.316164 0.186685 4 6 0 2.095381 -0.653413 1.419964 5 6 0 2.029066 0.867923 1.364432 6 6 0 1.413394 1.381804 0.107417 7 1 0 1.500904 -2.414420 0.231647 8 1 0 1.700958 -1.264864 -1.981802 9 1 0 1.474076 1.232163 -2.045336 10 1 0 1.531821 -1.032351 2.313864 11 1 0 3.166793 -0.969701 1.561919 12 1 0 1.474019 1.265088 2.255487 13 1 0 3.072083 1.288304 1.429654 14 1 0 1.152437 2.453034 0.091925 15 6 0 -0.477614 -0.806330 0.526066 16 6 0 -0.566644 0.598006 0.574078 17 6 0 -1.277853 1.041175 -0.651424 18 8 0 -1.616826 -0.087345 -1.423067 19 1 0 -0.471248 -1.493225 1.377317 20 1 0 -0.570329 1.213027 1.476382 21 6 0 -1.125201 -1.229726 -0.749718 22 8 0 -1.305416 -2.294368 -1.315166 23 8 0 -1.610226 2.122587 -1.110036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397020 0.000000 3 C 2.390794 1.391409 0.000000 4 C 2.894829 2.500331 1.488238 0.000000 5 C 2.491703 2.887057 2.519808 1.523793 0.000000 6 C 1.377582 2.382236 2.704953 2.515948 1.491044 7 H 3.390542 2.161830 1.102844 2.206048 3.512255 8 H 2.172814 1.100666 2.171891 3.478714 3.981673 9 H 1.101069 2.170212 3.389617 3.993710 3.473788 10 H 3.817635 3.383693 2.146838 1.122610 2.181677 11 H 3.508679 3.010274 2.120182 1.126105 2.170319 12 H 3.385833 3.841034 3.310050 2.182851 1.122406 13 H 2.975251 3.452669 3.243845 2.173546 1.126436 14 H 2.146357 3.380021 3.795782 3.507541 2.213669 15 C 3.024642 2.684918 2.157151 2.728139 3.128806 16 C 2.719270 3.062919 2.910074 3.060711 2.726761 17 C 2.915804 3.458488 3.806367 4.305924 3.876777 18 O 3.318834 3.384901 3.793406 4.709962 4.687773 19 H 3.891063 3.350687 2.387645 2.700868 3.439005 20 H 3.384494 3.884916 3.567975 3.254658 2.624592 21 C 3.350783 2.887352 2.874158 3.925787 4.338106 22 O 4.176647 3.415634 3.405921 4.662520 5.319690 23 O 3.495355 4.334934 4.873687 5.276229 4.576201 6 7 8 9 10 6 C 0.000000 7 H 3.799264 0.000000 8 H 3.384136 2.502170 0.000000 9 H 2.158801 4.299179 2.508118 0.000000 10 H 3.272702 2.499340 4.305278 4.912635 0.000000 11 H 3.274073 2.575272 3.846264 4.552557 1.800689 12 H 2.152093 4.199457 4.940321 4.300949 2.298907 13 H 2.123276 4.196902 4.476235 3.825222 2.922272 14 H 1.102667 4.881912 4.292317 2.482310 4.150766 15 C 2.922175 2.566549 3.353480 3.817939 2.699100 16 C 2.180060 3.669705 3.891636 3.380536 3.176236 17 C 2.816856 4.521332 3.995126 3.090725 4.581125 18 O 3.699056 4.227718 3.564607 3.417894 4.977114 19 H 3.664739 2.459786 4.006783 4.788171 2.258719 20 H 2.416135 4.358641 4.822626 4.072156 3.187810 21 C 3.741555 3.043518 3.083251 3.807330 4.060081 22 O 4.788519 3.206630 3.246932 4.549192 4.776239 23 O 3.342638 5.662480 4.816506 3.343735 5.616866 11 12 13 14 15 11 H 0.000000 12 H 2.888045 0.000000 13 H 2.263857 1.798985 0.000000 14 H 4.234812 2.489103 2.613648 0.000000 15 C 3.792280 3.330247 4.219516 3.670014 0.000000 16 C 4.167984 2.726984 3.801165 2.574653 1.407974 17 C 5.356994 4.009123 4.828446 2.907270 2.332410 18 O 5.707162 4.991409 5.658294 4.051857 2.369359 19 H 3.680149 3.487627 4.504979 4.456630 1.093844 20 H 4.328707 2.188396 3.643489 2.534218 2.233719 21 C 4.881853 4.691620 5.357921 4.411203 1.492064 22 O 5.480239 5.757131 6.287453 5.527999 2.507917 23 O 6.286612 4.644848 5.391666 3.030876 3.540931 16 17 18 19 20 16 C 0.000000 17 C 1.484612 0.000000 18 O 2.358215 1.408507 0.000000 19 H 2.242218 3.345084 3.336315 0.000000 20 H 1.091978 2.248929 3.345583 2.709877 0.000000 21 C 2.324871 2.278147 1.414259 2.240840 3.351186 22 O 3.532826 3.401053 2.231495 2.930381 4.542567 23 O 2.499930 1.220757 2.232002 4.534125 2.932275 21 22 23 21 C 0.000000 22 O 1.218882 0.000000 23 O 3.406329 4.432209 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820955 -0.604003 -1.468099 2 6 0 -0.879785 0.789701 -1.391998 3 6 0 -1.356874 1.361260 -0.216530 4 6 0 -2.414968 0.680696 0.578532 5 6 0 -2.386993 -0.837889 0.455805 6 6 0 -1.264053 -1.336601 -0.388887 7 1 0 -1.258614 2.448233 -0.058105 8 1 0 -0.416596 1.410876 -2.173703 9 1 0 -0.280392 -1.090613 -2.294752 10 1 0 -2.334818 0.982735 1.656772 11 1 0 -3.410783 1.060571 0.214995 12 1 0 -2.341914 -1.308854 1.473624 13 1 0 -3.348643 -1.190957 -0.012628 14 1 0 -1.067759 -2.421049 -0.352625 15 6 0 0.275459 0.701911 1.030085 16 6 0 0.278118 -0.706000 1.017070 17 6 0 1.472385 -1.141882 0.250386 18 8 0 2.181446 -0.005971 -0.186458 19 1 0 -0.112285 1.350391 1.821049 20 1 0 -0.173863 -1.358251 1.767203 21 6 0 1.470363 1.136264 0.249190 22 8 0 1.939031 2.210081 -0.086874 23 8 0 1.943209 -2.222088 -0.068562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2611854 0.8559834 0.6502300 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6105349331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.017920 -0.000284 -0.001590 Ang= -2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.508890791900E-01 A.U. after 15 cycles NFock= 14 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 0.001251431 -0.003664450 -0.011810089 2 6 0.000691683 -0.004340941 -0.000171706 3 6 0.002065990 -0.002668505 -0.002754320 4 6 0.000363388 0.001458539 0.001627191 5 6 -0.000276301 -0.000513183 -0.000283803 6 6 0.000476495 0.010513772 0.011829882 7 1 -0.000432334 -0.000003527 0.000057713 8 1 -0.000563194 -0.000038289 0.000065486 9 1 0.000565320 -0.000081680 -0.000635786 10 1 0.000020891 0.000417517 0.000242791 11 1 -0.000003288 0.000047367 -0.000077470 12 1 0.000140668 -0.000486422 0.000121416 13 1 -0.000233679 -0.000320754 -0.000344177 14 1 -0.000387465 0.000612423 0.001323215 15 6 -0.005793971 0.001687552 -0.000718522 16 6 -0.000270200 -0.003798364 0.002618643 17 6 -0.000570521 0.000465839 -0.002914789 18 8 0.002999611 -0.002946913 0.003438644 19 1 0.001436155 0.001106598 0.000431237 20 1 -0.000006002 0.000420411 0.000123372 21 6 0.000120764 0.004267265 -0.002774207 22 8 -0.000976283 -0.003064711 0.000077400 23 8 -0.000619159 0.000930456 0.000527879 ------------------------------------------------------------------- Cartesian Forces: Max 0.011829882 RMS 0.002927753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013658724 RMS 0.001377912 Search for a saddle point. Step number 125 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 104 105 106 107 111 112 115 116 117 119 120 121 122 124 125 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04129 0.00071 0.00414 0.00746 0.00954 Eigenvalues --- 0.01171 0.01363 0.01748 0.01857 0.02431 Eigenvalues --- 0.02833 0.03024 0.03165 0.03542 0.03746 Eigenvalues --- 0.03872 0.03948 0.04155 0.04318 0.04664 Eigenvalues --- 0.04812 0.05143 0.05571 0.05623 0.06300 Eigenvalues --- 0.06541 0.06753 0.06830 0.07653 0.09056 Eigenvalues --- 0.09651 0.09855 0.10142 0.11700 0.13176 Eigenvalues --- 0.13562 0.15304 0.16476 0.18750 0.21572 Eigenvalues --- 0.27548 0.29483 0.30522 0.34532 0.35324 Eigenvalues --- 0.36603 0.37924 0.39219 0.39611 0.39679 Eigenvalues --- 0.39812 0.40245 0.40636 0.41146 0.42182 Eigenvalues --- 0.44332 0.44950 0.47967 0.53523 0.59376 Eigenvalues --- 0.65016 0.93279 0.95056 Eigenvectors required to have negative eigenvalues: R8 R16 D82 D70 D81 1 -0.47097 -0.43448 0.19910 -0.18793 0.17739 D5 D14 D44 D17 D11 1 0.17560 -0.16839 -0.15907 0.15174 -0.15059 RFO step: Lambda0=6.797671218D-05 Lambda=-1.29511121D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03012254 RMS(Int)= 0.00040055 Iteration 2 RMS(Cart)= 0.00049317 RMS(Int)= 0.00011596 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63998 0.00343 0.00000 0.00051 0.00043 2.64042 R2 2.60325 0.01366 0.00000 0.03888 0.03878 2.64204 R3 2.08072 0.00046 0.00000 -0.00122 -0.00122 2.07950 R4 2.62938 0.00051 0.00000 0.00575 0.00577 2.63515 R5 2.07996 -0.00004 0.00000 -0.00007 -0.00007 2.07989 R6 2.81236 0.00300 0.00000 0.00534 0.00534 2.81771 R7 2.08407 0.00004 0.00000 -0.00029 -0.00029 2.08378 R8 4.07642 0.00250 0.00000 -0.02079 -0.02081 4.05562 R9 2.87955 0.00032 0.00000 -0.00267 -0.00254 2.87701 R10 2.12142 0.00004 0.00000 0.00031 0.00031 2.12174 R11 2.12803 -0.00003 0.00000 -0.00056 -0.00056 2.12747 R12 2.81766 -0.00037 0.00000 -0.00286 -0.00276 2.81490 R13 2.12104 -0.00015 0.00000 -0.00025 -0.00025 2.12079 R14 2.12865 -0.00036 0.00000 -0.00024 -0.00024 2.12841 R15 2.08374 0.00067 0.00000 -0.00119 -0.00119 2.08255 R16 4.11972 0.00219 0.00000 -0.00817 -0.00818 4.11153 R17 2.66069 -0.00112 0.00000 0.00150 0.00146 2.66214 R18 2.06707 -0.00035 0.00000 -0.00079 -0.00079 2.06628 R19 2.81959 -0.00031 0.00000 -0.00292 -0.00296 2.81663 R20 2.80551 0.00135 0.00000 0.00894 0.00897 2.81448 R21 2.06354 0.00034 0.00000 0.00138 0.00138 2.06492 R22 2.66169 0.00043 0.00000 0.00301 0.00303 2.66473 R23 2.30690 0.00079 0.00000 -0.00067 -0.00067 2.30623 R24 2.67256 -0.00316 0.00000 -0.01428 -0.01430 2.65826 R25 2.30335 0.00279 0.00000 0.00419 0.00419 2.30754 A1 2.06498 -0.00174 0.00000 -0.00213 -0.00226 2.06273 A2 2.09725 0.00037 0.00000 0.00434 0.00436 2.10160 A3 2.10720 0.00133 0.00000 0.00005 0.00005 2.10726 A4 2.06038 0.00023 0.00000 0.00385 0.00386 2.06424 A5 2.10205 -0.00007 0.00000 -0.00196 -0.00200 2.10005 A6 2.10884 -0.00018 0.00000 -0.00303 -0.00304 2.10580 A7 2.10279 0.00050 0.00000 -0.00617 -0.00617 2.09662 A8 2.08941 -0.00072 0.00000 -0.00239 -0.00248 2.08692 A9 1.67417 0.00085 0.00000 0.01661 0.01658 1.69075 A10 2.02341 0.00028 0.00000 0.00499 0.00505 2.02846 A11 1.66041 -0.00130 0.00000 -0.00520 -0.00531 1.65509 A12 1.72220 0.00026 0.00000 -0.00288 -0.00271 1.71949 A13 1.98193 0.00146 0.00000 0.00191 0.00179 1.98372 A14 1.91699 0.00014 0.00000 0.00098 0.00103 1.91802 A15 1.87757 -0.00074 0.00000 0.00020 0.00021 1.87778 A16 1.92216 -0.00133 0.00000 -0.00597 -0.00600 1.91616 A17 1.90331 0.00015 0.00000 0.00323 0.00333 1.90663 A18 1.85714 0.00026 0.00000 -0.00028 -0.00030 1.85684 A19 1.97445 0.00057 0.00000 0.00838 0.00834 1.98279 A20 1.92396 -0.00067 0.00000 -0.00572 -0.00580 1.91816 A21 1.90730 -0.00003 0.00000 -0.00290 -0.00279 1.90450 A22 1.92104 0.00003 0.00000 0.00223 0.00225 1.92329 A23 1.87814 -0.00012 0.00000 -0.00625 -0.00622 1.87192 A24 1.85446 0.00022 0.00000 0.00396 0.00395 1.85841 A25 2.10387 -0.00111 0.00000 -0.01782 -0.01777 2.08610 A26 2.08463 0.00101 0.00000 0.01109 0.01106 2.09569 A27 1.69499 -0.00084 0.00000 -0.01006 -0.01001 1.68498 A28 2.03128 0.00027 0.00000 0.00319 0.00314 2.03442 A29 1.64151 -0.00017 0.00000 0.01148 0.01117 1.65269 A30 1.70857 0.00057 0.00000 0.00797 0.00812 1.71670 A31 1.87730 0.00069 0.00000 -0.00388 -0.00428 1.87303 A32 1.53923 0.00006 0.00000 0.02023 0.02060 1.55983 A33 1.78705 -0.00124 0.00000 -0.02224 -0.02218 1.76486 A34 2.21451 -0.00147 0.00000 -0.02200 -0.02212 2.19239 A35 1.85954 0.00122 0.00000 0.00596 0.00603 1.86557 A36 2.08259 0.00041 0.00000 0.01780 0.01793 2.10053 A37 1.86907 0.00097 0.00000 0.01501 0.01455 1.88362 A38 1.72246 0.00015 0.00000 0.01320 0.01355 1.73600 A39 1.54824 -0.00075 0.00000 -0.00498 -0.00488 1.54337 A40 1.87536 -0.00061 0.00000 -0.00640 -0.00652 1.86885 A41 2.20204 -0.00008 0.00000 -0.00330 -0.00332 2.19873 A42 2.10871 0.00060 0.00000 -0.00028 -0.00038 2.10833 A43 1.90535 -0.00156 0.00000 -0.00423 -0.00428 1.90108 A44 2.35319 0.00009 0.00000 0.00026 0.00024 2.35342 A45 2.02464 0.00147 0.00000 0.00403 0.00401 2.02865 A46 1.87832 0.00193 0.00000 0.00713 0.00702 1.88533 A47 1.90579 -0.00096 0.00000 -0.00170 -0.00187 1.90392 A48 2.35844 -0.00074 0.00000 -0.00994 -0.00992 2.34851 A49 2.01892 0.00171 0.00000 0.01179 0.01181 2.03073 D1 0.02374 -0.00024 0.00000 -0.00975 -0.00980 0.01394 D2 3.00146 -0.00039 0.00000 -0.01785 -0.01794 2.98352 D3 -2.94173 -0.00007 0.00000 -0.02406 -0.02406 -2.96579 D4 0.03598 -0.00022 0.00000 -0.03215 -0.03220 0.00378 D5 0.57255 -0.00003 0.00000 0.01655 0.01654 0.58909 D6 -2.95747 0.00050 0.00000 0.00696 0.00697 -2.95050 D7 -1.15523 0.00093 0.00000 0.01311 0.01327 -1.14196 D8 -2.74621 -0.00030 0.00000 0.03138 0.03130 -2.71491 D9 0.00696 0.00024 0.00000 0.02179 0.02173 0.02869 D10 1.80920 0.00066 0.00000 0.02794 0.02802 1.83723 D11 -0.58113 0.00037 0.00000 -0.00264 -0.00263 -0.58376 D12 2.96268 0.00013 0.00000 0.00636 0.00628 2.96896 D13 1.15590 -0.00053 0.00000 0.00017 -0.00006 1.15584 D14 2.72501 0.00051 0.00000 0.00538 0.00543 2.73044 D15 -0.01437 0.00026 0.00000 0.01438 0.01435 -0.00002 D16 -1.82115 -0.00039 0.00000 0.00819 0.00801 -1.81314 D17 0.51777 0.00089 0.00000 0.00657 0.00664 0.52441 D18 2.67863 0.00032 0.00000 0.00089 0.00087 2.67951 D19 -1.59012 0.00030 0.00000 0.00118 0.00117 -1.58894 D20 -3.01151 0.00091 0.00000 -0.00361 -0.00354 -3.01505 D21 -0.85065 0.00034 0.00000 -0.00929 -0.00931 -0.85996 D22 1.16379 0.00031 0.00000 -0.00901 -0.00901 1.15478 D23 -1.22701 0.00059 0.00000 -0.00857 -0.00838 -1.23539 D24 0.93385 0.00002 0.00000 -0.01425 -0.01415 0.91970 D25 2.94829 -0.00001 0.00000 -0.01397 -0.01385 2.93444 D26 -1.07594 -0.00148 0.00000 0.04025 0.04008 -1.03586 D27 2.96792 -0.00008 0.00000 0.05695 0.05684 3.02475 D28 0.87959 -0.00041 0.00000 0.03588 0.03588 0.91546 D29 1.04329 -0.00105 0.00000 0.03584 0.03563 1.07891 D30 -1.19604 0.00035 0.00000 0.05254 0.05238 -1.14366 D31 2.99882 0.00002 0.00000 0.03147 0.03142 3.03024 D32 3.08968 -0.00100 0.00000 0.03932 0.03919 3.12887 D33 0.85035 0.00040 0.00000 0.05602 0.05595 0.90630 D34 -1.23797 0.00007 0.00000 0.03495 0.03499 -1.20299 D35 0.04560 0.00029 0.00000 0.00557 0.00560 0.05119 D36 2.20488 0.00024 0.00000 0.01025 0.01019 2.21507 D37 -2.04639 0.00010 0.00000 0.01006 0.01003 -2.03637 D38 -2.11245 0.00006 0.00000 0.00746 0.00754 -2.10491 D39 0.04683 0.00001 0.00000 0.01214 0.01214 0.05897 D40 2.07874 -0.00013 0.00000 0.01196 0.01197 2.09072 D41 2.13894 0.00041 0.00000 0.00932 0.00938 2.14832 D42 -1.98497 0.00036 0.00000 0.01400 0.01398 -1.97099 D43 0.04695 0.00022 0.00000 0.01382 0.01381 0.06076 D44 -0.58441 0.00031 0.00000 -0.01376 -0.01378 -0.59819 D45 2.93423 -0.00039 0.00000 -0.00633 -0.00645 2.92777 D46 1.17346 -0.00099 0.00000 -0.02181 -0.02205 1.15141 D47 -2.74530 0.00075 0.00000 -0.01406 -0.01398 -2.75928 D48 0.77334 0.00005 0.00000 -0.00662 -0.00666 0.76669 D49 -0.98743 -0.00055 0.00000 -0.02211 -0.02225 -1.00968 D50 1.52419 0.00054 0.00000 -0.01646 -0.01639 1.50781 D51 -1.24035 -0.00016 0.00000 -0.00903 -0.00906 -1.24941 D52 -3.00112 -0.00076 0.00000 -0.02451 -0.02466 -3.02578 D53 0.93879 -0.00037 0.00000 0.03265 0.03274 0.97153 D54 -1.00495 -0.00004 0.00000 0.03018 0.03010 -0.97485 D55 -3.11673 -0.00053 0.00000 0.03042 0.03042 -3.08631 D56 -1.18149 0.00093 0.00000 0.05026 0.05040 -1.13109 D57 -3.12524 0.00126 0.00000 0.04779 0.04776 -3.07748 D58 1.04617 0.00077 0.00000 0.04802 0.04808 1.09425 D59 3.05337 0.00060 0.00000 0.04358 0.04364 3.09701 D60 1.10963 0.00094 0.00000 0.04111 0.04100 1.15063 D61 -1.00215 0.00044 0.00000 0.04134 0.04132 -0.96083 D62 0.08184 -0.00075 0.00000 -0.04627 -0.04649 0.03535 D63 1.91807 -0.00044 0.00000 -0.02788 -0.02794 1.89013 D64 -1.68575 -0.00051 0.00000 -0.05028 -0.05022 -1.73597 D65 1.84999 -0.00078 0.00000 -0.03285 -0.03308 1.81691 D66 -2.59696 -0.00047 0.00000 -0.01446 -0.01454 -2.61150 D67 0.08240 -0.00054 0.00000 -0.03686 -0.03682 0.04559 D68 -1.82398 -0.00018 0.00000 -0.02207 -0.02222 -1.84620 D69 0.01225 0.00014 0.00000 -0.00368 -0.00367 0.00858 D70 2.69162 0.00006 0.00000 -0.02608 -0.02595 2.66567 D71 -1.99395 -0.00058 0.00000 0.02977 0.03008 -1.96387 D72 1.13687 0.00003 0.00000 0.04888 0.04907 1.18594 D73 -0.02521 0.00012 0.00000 0.01843 0.01836 -0.00685 D74 3.10561 0.00073 0.00000 0.03754 0.03735 -3.14023 D75 2.63199 -0.00004 0.00000 0.01412 0.01422 2.64621 D76 -0.52038 0.00057 0.00000 0.03323 0.03321 -0.48717 D77 1.94323 0.00057 0.00000 0.00735 0.00710 1.95034 D78 -1.19375 0.00030 0.00000 -0.00757 -0.00783 -1.20158 D79 0.00452 -0.00036 0.00000 -0.01236 -0.01219 -0.00767 D80 -3.13245 -0.00063 0.00000 -0.02728 -0.02712 3.12361 D81 -2.70450 -0.00010 0.00000 0.00944 0.00951 -2.69499 D82 0.44171 -0.00038 0.00000 -0.00548 -0.00543 0.43628 D83 -0.02031 0.00041 0.00000 0.02375 0.02365 0.00334 D84 3.11764 0.00062 0.00000 0.03551 0.03545 -3.13009 D85 0.02801 -0.00033 0.00000 -0.02608 -0.02598 0.00202 D86 -3.10515 -0.00080 0.00000 -0.04091 -0.04095 3.13709 Item Value Threshold Converged? Maximum Force 0.013659 0.000450 NO RMS Force 0.001378 0.000300 NO Maximum Displacement 0.136770 0.001800 NO RMS Displacement 0.030064 0.001200 NO Predicted change in Energy=-6.583809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.596536 0.735522 -1.081316 2 6 0 1.686489 -0.658664 -1.060029 3 6 0 1.572556 -1.309217 0.168108 4 6 0 2.088988 -0.662444 1.408375 5 6 0 2.035559 0.858628 1.371898 6 6 0 1.414052 1.404105 0.132932 7 1 0 1.475616 -2.407298 0.195346 8 1 0 1.680552 -1.230325 -2.000537 9 1 0 1.515430 1.273977 -2.037567 10 1 0 1.523019 -1.041370 2.300964 11 1 0 3.156423 -0.993022 1.545299 12 1 0 1.496482 1.243806 2.277730 13 1 0 3.084161 1.266032 1.426874 14 1 0 1.159487 2.476312 0.140176 15 6 0 -0.478893 -0.799635 0.539328 16 6 0 -0.564528 0.606348 0.560254 17 6 0 -1.269587 1.020152 -0.684676 18 8 0 -1.586265 -0.130968 -1.435048 19 1 0 -0.468888 -1.450095 1.418181 20 1 0 -0.591870 1.234580 1.453893 21 6 0 -1.121483 -1.253802 -0.726529 22 8 0 -1.322751 -2.341942 -1.242791 23 8 0 -1.619818 2.087796 -1.160972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397248 0.000000 3 C 2.396371 1.394460 0.000000 4 C 2.897478 2.501008 1.491067 0.000000 5 C 2.495226 2.887610 2.522505 1.522447 0.000000 6 C 1.398106 2.398415 2.718175 2.520500 1.489582 7 H 3.394378 2.162904 1.102688 2.211827 3.516259 8 H 2.171769 1.100629 2.172764 3.479941 3.982846 9 H 1.100422 2.172544 3.397228 3.994148 3.473831 10 H 3.821331 3.386660 2.150180 1.122774 2.176201 11 H 3.510017 3.010023 2.122562 1.125810 2.171408 12 H 3.398757 3.846574 3.312736 2.177300 1.122274 13 H 2.964032 3.441312 3.240578 2.170192 1.126307 14 H 2.171037 3.397985 3.808101 3.510569 2.213943 15 C 3.048049 2.695681 2.146141 2.714421 3.124977 16 C 2.716916 3.048385 2.896601 3.061094 2.735482 17 C 2.907404 3.420190 3.772397 4.300235 3.896098 18 O 3.317553 3.336169 3.733166 4.677073 4.687841 19 H 3.910292 3.378393 2.397921 2.676419 3.406552 20 H 3.386069 3.885242 3.578951 3.284475 2.655456 21 C 3.386874 2.889658 2.839242 3.900596 4.339662 22 O 4.244891 3.452876 3.382301 4.635661 5.325269 23 O 3.489975 4.299407 4.847412 5.283996 4.613899 6 7 8 9 10 6 C 0.000000 7 H 3.812410 0.000000 8 H 3.400431 2.499832 0.000000 9 H 2.176758 4.305725 2.510013 0.000000 10 H 3.269952 2.510306 4.308530 4.917697 0.000000 11 H 3.282812 2.578306 3.848046 4.546325 1.800383 12 H 2.152359 4.203251 4.945581 4.315444 2.285448 13 H 2.117219 4.194929 4.466437 3.803069 2.919812 14 H 1.102036 4.894142 4.311997 2.512940 4.144303 15 C 2.933406 2.554018 3.361489 3.862328 2.677583 16 C 2.175729 3.657514 3.869289 3.394205 3.178506 17 C 2.831576 4.478615 3.936935 3.106616 4.578490 18 O 3.717111 4.149093 3.492915 3.457949 4.945126 19 H 3.652915 2.488505 4.044258 4.827037 2.216767 20 H 2.407779 4.372838 4.813808 4.078303 3.220285 21 C 3.772543 2.987529 3.078157 3.880954 4.025448 22 O 4.838964 3.146961 3.290851 4.664956 4.727377 23 O 3.368381 5.623804 4.754707 3.355667 5.626198 11 12 13 14 15 11 H 0.000000 12 H 2.880150 0.000000 13 H 2.263310 1.801437 0.000000 14 H 4.242453 2.490336 2.612420 0.000000 15 C 3.776891 3.331637 4.213084 3.684487 0.000000 16 C 4.168187 2.757506 3.807775 2.577879 1.408744 17 C 5.349320 4.059189 4.845021 2.949777 2.331310 18 O 5.667336 5.017774 5.652883 4.101024 2.360413 19 H 3.656222 3.443633 4.472312 4.438646 1.093426 20 H 4.361224 2.244996 3.676265 2.516943 2.233210 21 C 4.850741 4.702910 5.354825 4.457326 1.490497 22 O 5.445735 5.761921 6.290108 5.593718 2.503348 23 O 6.295064 4.716813 5.431360 3.093295 3.539772 16 17 18 19 20 16 C 0.000000 17 C 1.489360 0.000000 18 O 2.359833 1.410113 0.000000 19 H 2.230279 3.341444 3.336097 0.000000 20 H 1.092710 2.253610 3.346569 2.687728 0.000000 21 C 2.329414 2.279157 1.406691 2.250376 3.350638 22 O 3.538119 3.408518 2.234907 2.933470 4.538480 23 O 2.504185 1.220403 2.235879 4.526958 2.936354 21 22 23 21 C 0.000000 22 O 1.221099 0.000000 23 O 3.406370 4.440442 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846262 -0.658810 -1.455323 2 6 0 -0.853903 0.737984 -1.420512 3 6 0 -1.304247 1.367327 -0.260496 4 6 0 -2.388265 0.747680 0.554502 5 6 0 -2.412747 -0.772916 0.483558 6 6 0 -1.306876 -1.349941 -0.330657 7 1 0 -1.168304 2.455368 -0.143838 8 1 0 -0.364978 1.316439 -2.219090 9 1 0 -0.348728 -1.192810 -2.278871 10 1 0 -2.297816 1.076890 1.624110 11 1 0 -3.369565 1.152450 0.179457 12 1 0 -2.396780 -1.204021 1.519604 13 1 0 -3.381369 -1.104796 0.014309 14 1 0 -1.149920 -2.437626 -0.248257 15 6 0 0.285229 0.708961 1.022485 16 6 0 0.268185 -0.699681 1.022170 17 6 0 1.457782 -1.151293 0.248155 18 8 0 2.161663 -0.018864 -0.210730 19 1 0 -0.106427 1.350307 1.816753 20 1 0 -0.172446 -1.336506 1.793086 21 6 0 1.480771 1.127720 0.237054 22 8 0 1.967778 2.203418 -0.074046 23 8 0 1.930351 -2.236790 -0.048084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569267 0.8568756 0.6502143 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4700885692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.010070 -0.000336 0.007127 Ang= 1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513724873922E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337355 0.001102096 0.004142523 2 6 -0.000267052 0.002166854 0.000078847 3 6 -0.000689368 0.000126199 -0.000162924 4 6 0.000078028 -0.000566086 0.000040056 5 6 0.000201654 0.000330546 0.000052137 6 6 -0.001141699 -0.004100879 -0.004391434 7 1 -0.000311137 0.000065314 0.000418681 8 1 0.000179580 -0.000001517 0.000015534 9 1 -0.000117114 0.000007212 0.000169951 10 1 0.000199619 -0.000164793 0.000116434 11 1 0.000110945 0.000280741 -0.000110878 12 1 -0.000104873 0.000043949 -0.000020204 13 1 0.000091702 -0.000027041 0.000219215 14 1 -0.000098647 -0.000296128 -0.000035671 15 6 0.000523660 -0.000552027 0.000056121 16 6 0.000887200 0.002542258 -0.001075123 17 6 0.000639178 -0.000723035 0.001163371 18 8 -0.000051431 0.001104612 -0.000775811 19 1 0.000439287 -0.000491709 -0.000243815 20 1 -0.000290653 0.000161141 -0.000251713 21 6 0.000208096 -0.001906010 0.000439273 22 8 -0.000093074 0.000931500 0.000282781 23 8 -0.000056546 -0.000033198 -0.000127349 ------------------------------------------------------------------- Cartesian Forces: Max 0.004391434 RMS 0.001083352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004702913 RMS 0.000499212 Search for a saddle point. Step number 126 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 103 104 105 106 107 110 111 112 114 115 116 117 118 119 120 121 122 125 126 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04403 0.00127 0.00204 0.00838 0.01018 Eigenvalues --- 0.01181 0.01383 0.01720 0.01860 0.02450 Eigenvalues --- 0.02857 0.03025 0.03169 0.03535 0.03750 Eigenvalues --- 0.03880 0.03949 0.04126 0.04332 0.04666 Eigenvalues --- 0.04832 0.05189 0.05545 0.05649 0.06309 Eigenvalues --- 0.06562 0.06750 0.06861 0.07674 0.09056 Eigenvalues --- 0.09662 0.09842 0.10114 0.11668 0.13173 Eigenvalues --- 0.13514 0.15320 0.16477 0.18707 0.21608 Eigenvalues --- 0.27699 0.29484 0.30529 0.34559 0.35358 Eigenvalues --- 0.36625 0.37935 0.39274 0.39611 0.39679 Eigenvalues --- 0.39823 0.40246 0.40637 0.41150 0.42199 Eigenvalues --- 0.44336 0.45113 0.48396 0.53566 0.59384 Eigenvalues --- 0.65114 0.93281 0.95077 Eigenvectors required to have negative eigenvalues: R8 R16 D82 D70 D5 1 -0.51246 -0.40418 0.18670 -0.18659 0.17279 D81 D44 D14 D50 D11 1 0.17145 -0.16584 -0.16190 -0.15870 -0.15289 RFO step: Lambda0=2.607123968D-05 Lambda=-2.85846122D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02679060 RMS(Int)= 0.00030757 Iteration 2 RMS(Cart)= 0.00043628 RMS(Int)= 0.00008629 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64042 -0.00140 0.00000 0.00005 0.00011 2.64052 R2 2.64204 -0.00470 0.00000 -0.01373 -0.01369 2.62835 R3 2.07950 -0.00014 0.00000 0.00038 0.00038 2.07987 R4 2.63515 -0.00004 0.00000 -0.00387 -0.00385 2.63129 R5 2.07989 -0.00001 0.00000 0.00013 0.00013 2.08001 R6 2.81771 -0.00031 0.00000 -0.00047 -0.00042 2.81728 R7 2.08378 -0.00003 0.00000 -0.00041 -0.00041 2.08337 R8 4.05562 -0.00099 0.00000 0.03106 0.03100 4.08662 R9 2.87701 -0.00014 0.00000 0.00118 0.00122 2.87823 R10 2.12174 0.00005 0.00000 -0.00049 -0.00049 2.12124 R11 2.12747 0.00001 0.00000 0.00033 0.00033 2.12780 R12 2.81490 0.00033 0.00000 0.00149 0.00148 2.81638 R13 2.12079 0.00005 0.00000 0.00010 0.00010 2.12089 R14 2.12841 0.00009 0.00000 -0.00012 -0.00012 2.12830 R15 2.08255 -0.00027 0.00000 0.00041 0.00041 2.08295 R16 4.11153 -0.00174 0.00000 -0.01980 -0.01980 4.09173 R17 2.66214 0.00098 0.00000 -0.00058 -0.00071 2.66143 R18 2.06628 0.00010 0.00000 -0.00086 -0.00086 2.06542 R19 2.81663 -0.00003 0.00000 -0.00244 -0.00244 2.81419 R20 2.81448 -0.00111 0.00000 -0.00168 -0.00169 2.81279 R21 2.06492 -0.00011 0.00000 0.00024 0.00024 2.06516 R22 2.66473 -0.00026 0.00000 -0.00259 -0.00257 2.66216 R23 2.30623 0.00004 0.00000 0.00056 0.00056 2.30679 R24 2.65826 0.00088 0.00000 0.00498 0.00500 2.66326 R25 2.30754 -0.00093 0.00000 -0.00137 -0.00137 2.30618 A1 2.06273 0.00068 0.00000 -0.00028 -0.00032 2.06241 A2 2.10160 -0.00022 0.00000 -0.00119 -0.00118 2.10043 A3 2.10726 -0.00045 0.00000 0.00110 0.00111 2.10837 A4 2.06424 0.00001 0.00000 0.00016 0.00010 2.06434 A5 2.10005 -0.00001 0.00000 -0.00067 -0.00065 2.09940 A6 2.10580 0.00000 0.00000 0.00070 0.00074 2.10653 A7 2.09662 -0.00032 0.00000 -0.00085 -0.00091 2.09571 A8 2.08692 0.00056 0.00000 0.00635 0.00637 2.09330 A9 1.69075 -0.00048 0.00000 -0.00100 -0.00106 1.68969 A10 2.02846 -0.00021 0.00000 -0.00160 -0.00159 2.02687 A11 1.65509 0.00056 0.00000 -0.00494 -0.00501 1.65008 A12 1.71949 -0.00013 0.00000 -0.00412 -0.00402 1.71547 A13 1.98372 -0.00064 0.00000 -0.00277 -0.00292 1.98080 A14 1.91802 0.00012 0.00000 0.00322 0.00330 1.92132 A15 1.87778 0.00038 0.00000 0.00003 0.00003 1.87782 A16 1.91616 0.00036 0.00000 0.00225 0.00225 1.91842 A17 1.90663 -0.00008 0.00000 -0.00270 -0.00262 1.90401 A18 1.85684 -0.00010 0.00000 0.00004 0.00002 1.85685 A19 1.98279 -0.00010 0.00000 -0.00033 -0.00054 1.98225 A20 1.91816 0.00010 0.00000 0.00147 0.00154 1.91970 A21 1.90450 -0.00008 0.00000 -0.00190 -0.00184 1.90266 A22 1.92329 0.00004 0.00000 -0.00157 -0.00153 1.92177 A23 1.87192 0.00008 0.00000 0.00220 0.00229 1.87420 A24 1.85841 -0.00004 0.00000 0.00015 0.00012 1.85853 A25 2.08610 0.00030 0.00000 0.00724 0.00719 2.09329 A26 2.09569 -0.00021 0.00000 -0.00030 -0.00031 2.09538 A27 1.68498 0.00030 0.00000 0.00113 0.00106 1.68604 A28 2.03442 -0.00016 0.00000 -0.00596 -0.00589 2.02853 A29 1.65269 0.00032 0.00000 0.00614 0.00601 1.65870 A30 1.71670 -0.00043 0.00000 -0.00965 -0.00956 1.70714 A31 1.87303 -0.00026 0.00000 0.00405 0.00369 1.87671 A32 1.55983 -0.00014 0.00000 -0.01315 -0.01303 1.54680 A33 1.76486 0.00026 0.00000 -0.02032 -0.02009 1.74478 A34 2.19239 0.00049 0.00000 0.01055 0.01052 2.20291 A35 1.86557 -0.00022 0.00000 0.00248 0.00242 1.86798 A36 2.10053 -0.00018 0.00000 0.00217 0.00179 2.10232 A37 1.88362 -0.00031 0.00000 -0.00576 -0.00606 1.87756 A38 1.73600 -0.00011 0.00000 0.01017 0.01029 1.74629 A39 1.54337 0.00028 0.00000 -0.00040 -0.00023 1.54314 A40 1.86885 0.00009 0.00000 -0.00157 -0.00150 1.86734 A41 2.19873 0.00016 0.00000 0.00447 0.00445 2.20318 A42 2.10833 -0.00020 0.00000 -0.00468 -0.00470 2.10363 A43 1.90108 0.00043 0.00000 0.00214 0.00207 1.90315 A44 2.35342 -0.00006 0.00000 -0.00149 -0.00145 2.35197 A45 2.02865 -0.00037 0.00000 -0.00067 -0.00063 2.02801 A46 1.88533 -0.00013 0.00000 -0.00090 -0.00095 1.88439 A47 1.90392 -0.00017 0.00000 -0.00205 -0.00210 1.90181 A48 2.34851 0.00036 0.00000 0.00465 0.00467 2.35318 A49 2.03073 -0.00019 0.00000 -0.00261 -0.00259 2.02814 D1 0.01394 -0.00002 0.00000 -0.01065 -0.01067 0.00328 D2 2.98352 0.00002 0.00000 -0.00931 -0.00937 2.97415 D3 -2.96579 -0.00002 0.00000 -0.00819 -0.00816 -2.97395 D4 0.00378 0.00001 0.00000 -0.00686 -0.00686 -0.00308 D5 0.58909 0.00020 0.00000 -0.00147 -0.00148 0.58761 D6 -2.95050 -0.00004 0.00000 -0.00001 0.00005 -2.95045 D7 -1.14196 -0.00041 0.00000 -0.01081 -0.01067 -1.15264 D8 -2.71491 0.00023 0.00000 -0.00416 -0.00422 -2.71912 D9 0.02869 -0.00001 0.00000 -0.00269 -0.00269 0.02600 D10 1.83723 -0.00039 0.00000 -0.01349 -0.01342 1.82381 D11 -0.58376 -0.00016 0.00000 -0.00012 -0.00012 -0.58388 D12 2.96896 -0.00017 0.00000 -0.01052 -0.01058 2.95838 D13 1.15584 0.00013 0.00000 -0.00673 -0.00686 1.14898 D14 2.73044 -0.00019 0.00000 -0.00132 -0.00128 2.72917 D15 -0.00002 -0.00020 0.00000 -0.01172 -0.01174 -0.01176 D16 -1.81314 0.00010 0.00000 -0.00793 -0.00802 -1.82116 D17 0.52441 -0.00026 0.00000 0.02292 0.02294 0.54735 D18 2.67951 -0.00016 0.00000 0.02632 0.02629 2.70580 D19 -1.58894 -0.00001 0.00000 0.02807 0.02806 -1.56088 D20 -3.01505 -0.00007 0.00000 0.03479 0.03482 -2.98023 D21 -0.85996 0.00003 0.00000 0.03820 0.03818 -0.82178 D22 1.15478 0.00018 0.00000 0.03994 0.03995 1.19473 D23 -1.23539 0.00003 0.00000 0.02726 0.02738 -1.20801 D24 0.91970 0.00014 0.00000 0.03066 0.03074 0.95044 D25 2.93444 0.00028 0.00000 0.03241 0.03251 2.96695 D26 -1.03586 0.00062 0.00000 0.03653 0.03656 -0.99930 D27 3.02475 0.00021 0.00000 0.02937 0.02947 3.05423 D28 0.91546 0.00040 0.00000 0.03220 0.03215 0.94761 D29 1.07891 0.00032 0.00000 0.03454 0.03450 1.11342 D30 -1.14366 -0.00009 0.00000 0.02738 0.02741 -1.11625 D31 3.03024 0.00009 0.00000 0.03021 0.03008 3.06032 D32 3.12887 0.00019 0.00000 0.03114 0.03115 -3.12317 D33 0.90630 -0.00022 0.00000 0.02398 0.02406 0.93036 D34 -1.20299 -0.00003 0.00000 0.02681 0.02673 -1.17626 D35 0.05119 -0.00015 0.00000 -0.03481 -0.03476 0.01644 D36 2.21507 -0.00009 0.00000 -0.03597 -0.03597 2.17909 D37 -2.03637 -0.00013 0.00000 -0.03605 -0.03602 -2.07239 D38 -2.10491 -0.00011 0.00000 -0.03874 -0.03869 -2.14359 D39 0.05897 -0.00006 0.00000 -0.03991 -0.03990 0.01906 D40 2.09072 -0.00009 0.00000 -0.03998 -0.03995 2.05077 D41 2.14832 -0.00015 0.00000 -0.03851 -0.03847 2.10985 D42 -1.97099 -0.00009 0.00000 -0.03967 -0.03969 -2.01068 D43 0.06076 -0.00013 0.00000 -0.03975 -0.03974 0.02103 D44 -0.59819 -0.00018 0.00000 0.02524 0.02527 -0.57293 D45 2.92777 0.00006 0.00000 0.02271 0.02269 2.95046 D46 1.15141 0.00041 0.00000 0.03153 0.03147 1.18288 D47 -2.75928 -0.00027 0.00000 0.02476 0.02482 -2.73446 D48 0.76669 -0.00003 0.00000 0.02222 0.02224 0.78893 D49 -1.00968 0.00032 0.00000 0.03104 0.03102 -0.97866 D50 1.50781 -0.00029 0.00000 0.02417 0.02420 1.53201 D51 -1.24941 -0.00005 0.00000 0.02163 0.02162 -1.22779 D52 -3.02578 0.00030 0.00000 0.03045 0.03040 -2.99537 D53 0.97153 0.00013 0.00000 0.03792 0.03793 1.00947 D54 -0.97485 0.00017 0.00000 0.03720 0.03723 -0.93763 D55 -3.08631 0.00034 0.00000 0.04133 0.04132 -3.04499 D56 -1.13109 -0.00029 0.00000 0.02924 0.02931 -1.10178 D57 -3.07748 -0.00024 0.00000 0.02852 0.02860 -3.04887 D58 1.09425 -0.00008 0.00000 0.03265 0.03270 1.12695 D59 3.09701 -0.00012 0.00000 0.03571 0.03573 3.13275 D60 1.15063 -0.00007 0.00000 0.03498 0.03503 1.18566 D61 -0.96083 0.00009 0.00000 0.03912 0.03913 -0.92171 D62 0.03535 0.00024 0.00000 -0.03987 -0.03981 -0.00446 D63 1.89013 0.00002 0.00000 -0.03143 -0.03135 1.85878 D64 -1.73597 0.00004 0.00000 -0.03684 -0.03671 -1.77268 D65 1.81691 0.00007 0.00000 -0.04899 -0.04910 1.76781 D66 -2.61150 -0.00014 0.00000 -0.04055 -0.04064 -2.65214 D67 0.04559 -0.00012 0.00000 -0.04595 -0.04600 -0.00041 D68 -1.84620 0.00015 0.00000 -0.01969 -0.01971 -1.86591 D69 0.00858 -0.00007 0.00000 -0.01125 -0.01125 -0.00267 D70 2.66567 -0.00004 0.00000 -0.01666 -0.01662 2.64905 D71 -1.96387 0.00032 0.00000 0.02039 0.02062 -1.94325 D72 1.18594 0.00018 0.00000 0.02336 0.02358 1.20952 D73 -0.00685 0.00006 0.00000 0.01738 0.01732 0.01047 D74 -3.14023 -0.00008 0.00000 0.02035 0.02028 -3.11995 D75 2.64621 0.00038 0.00000 0.04782 0.04778 2.69400 D76 -0.48717 0.00023 0.00000 0.05079 0.05074 -0.43643 D77 1.95034 -0.00030 0.00000 -0.00099 -0.00125 1.94908 D78 -1.20158 -0.00021 0.00000 -0.00275 -0.00294 -1.20452 D79 -0.00767 0.00005 0.00000 0.00170 0.00171 -0.00596 D80 3.12361 0.00014 0.00000 -0.00007 0.00002 3.12363 D81 -2.69499 -0.00009 0.00000 0.00376 0.00371 -2.69128 D82 0.43628 0.00001 0.00000 0.00200 0.00202 0.43830 D83 0.00334 -0.00001 0.00000 0.00925 0.00919 0.01253 D84 -3.13009 -0.00009 0.00000 0.01065 0.01053 -3.11956 D85 0.00202 -0.00003 0.00000 -0.01630 -0.01621 -0.01419 D86 3.13709 0.00009 0.00000 -0.01863 -0.01851 3.11857 Item Value Threshold Converged? Maximum Force 0.004703 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.111313 0.001800 NO RMS Displacement 0.026801 0.001200 NO Predicted change in Energy=-1.396850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.595702 0.747554 -1.071152 2 6 0 1.679832 -0.647205 -1.065582 3 6 0 1.573347 -1.309617 0.154544 4 6 0 2.103166 -0.677619 1.396511 5 6 0 2.024837 0.843412 1.384708 6 6 0 1.413966 1.399197 0.144095 7 1 0 1.461643 -2.406180 0.177344 8 1 0 1.664895 -1.208017 -2.012576 9 1 0 1.516814 1.296061 -2.022090 10 1 0 1.564157 -1.081324 2.294581 11 1 0 3.179466 -0.990138 1.504881 12 1 0 1.463910 1.205730 2.286766 13 1 0 3.066060 1.265089 1.465156 14 1 0 1.163695 2.472494 0.162990 15 6 0 -0.484053 -0.778234 0.556217 16 6 0 -0.568733 0.627553 0.546319 17 6 0 -1.258420 1.012881 -0.715178 18 8 0 -1.569200 -0.152266 -1.443489 19 1 0 -0.448381 -1.416818 1.442515 20 1 0 -0.611091 1.278302 1.423260 21 6 0 -1.124925 -1.262555 -0.697758 22 8 0 -1.343211 -2.360438 -1.183886 23 8 0 -1.602211 2.070613 -1.218287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397305 0.000000 3 C 2.394740 1.392421 0.000000 4 C 2.894477 2.498407 1.490843 0.000000 5 C 2.494914 2.888752 2.520453 1.523092 0.000000 6 C 1.390861 2.392021 2.713519 2.521251 1.490363 7 H 3.394518 2.164824 1.102474 2.210394 3.512088 8 H 2.171480 1.100696 2.171430 3.477826 3.984904 9 H 1.100621 2.172042 3.395657 3.990746 3.474083 10 H 3.830659 3.390064 2.152200 1.122514 2.178234 11 H 3.487668 2.995627 2.122521 1.125982 2.170142 12 H 3.391594 3.836434 3.299291 2.179038 1.122329 13 H 2.977021 3.461665 3.251924 2.169330 1.126245 14 H 2.164523 3.392390 3.804241 3.511039 2.210898 15 C 3.049875 2.707360 2.162545 2.722116 3.100106 16 C 2.704698 3.046191 2.914553 3.092789 2.734245 17 C 2.888448 3.392933 3.764215 4.314775 3.901028 18 O 3.311331 3.308170 3.710629 4.672030 4.680510 19 H 3.896320 3.378187 2.399531 2.656863 3.350939 20 H 3.372495 3.892330 3.616453 3.345673 2.671840 21 C 3.403200 2.894929 2.830071 3.892130 4.323513 22 O 4.278964 3.476774 3.376674 4.622536 5.310940 23 O 3.463926 4.263996 4.836816 5.302807 4.630020 6 7 8 9 10 6 C 0.000000 7 H 3.805821 0.000000 8 H 3.392899 2.504527 0.000000 9 H 2.171077 4.306639 2.508471 0.000000 10 H 3.286356 2.499689 4.310197 4.928271 0.000000 11 H 3.267668 2.591996 3.835870 4.520027 1.800323 12 H 2.151967 4.182770 4.934664 4.310128 2.289264 13 H 2.119575 4.208424 4.491563 3.816020 2.906770 14 H 1.102252 4.887785 4.304702 2.506644 4.163373 15 C 2.917795 2.565051 3.376594 3.867019 2.703505 16 C 2.165252 3.669074 3.860875 3.375372 3.244364 17 C 2.833592 4.459296 3.893765 3.080606 4.627234 18 O 3.718433 4.110138 3.449325 3.457732 4.965304 19 H 3.617206 2.495534 4.055513 4.819253 2.211082 20 H 2.398277 4.407260 4.813196 4.049534 3.325468 21 C 3.773541 2.960408 3.084609 3.908855 4.027170 22 O 4.847723 3.118052 3.326185 4.717235 4.710484 23 O 3.377012 5.601488 4.696200 3.312755 5.683383 11 12 13 14 15 11 H 0.000000 12 H 2.894187 0.000000 13 H 2.258427 1.801513 0.000000 14 H 4.225379 2.491033 2.602394 0.000000 15 C 3.790282 3.274977 4.195788 3.665643 0.000000 16 C 4.193419 2.737715 3.802950 2.559699 1.408370 17 C 5.351223 4.057086 4.849597 2.961131 2.328988 18 O 5.651968 4.995870 5.652853 4.115684 2.359704 19 H 3.653385 3.353712 4.420909 4.400310 1.092972 20 H 4.418236 2.248676 3.677413 2.482789 2.235451 21 C 4.842893 4.658528 5.350844 4.464220 1.489207 22 O 5.437076 5.713398 6.293134 5.608555 2.503894 23 O 6.296688 4.736510 5.444492 3.117639 3.537665 16 17 18 19 20 16 C 0.000000 17 C 1.488463 0.000000 18 O 2.359743 1.408754 0.000000 19 H 2.235421 3.348917 3.344301 0.000000 20 H 1.092837 2.249978 3.344061 2.700096 0.000000 21 C 2.330147 2.279415 1.409339 2.249951 3.349432 22 O 3.538575 3.406781 2.234835 2.930721 4.535817 23 O 2.502866 1.220700 2.234501 4.535788 2.930503 21 22 23 21 C 0.000000 22 O 1.220376 0.000000 23 O 3.407163 4.438747 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848871 -0.707120 -1.431476 2 6 0 -0.843722 0.690152 -1.439420 3 6 0 -1.297536 1.357947 -0.304987 4 6 0 -2.394392 0.772658 0.517785 5 6 0 -2.409002 -0.750362 0.514986 6 6 0 -1.311225 -1.355502 -0.291159 7 1 0 -1.146661 2.445888 -0.209751 8 1 0 -0.343298 1.238818 -2.251869 9 1 0 -0.355368 -1.269588 -2.238601 10 1 0 -2.330129 1.152520 1.572116 11 1 0 -3.370247 1.151087 0.102654 12 1 0 -2.372209 -1.136353 1.568209 13 1 0 -3.383631 -1.107162 0.077699 14 1 0 -1.163919 -2.441748 -0.175702 15 6 0 0.279451 0.706989 1.023910 16 6 0 0.276217 -0.701370 1.028104 17 6 0 1.462965 -1.141387 0.244817 18 8 0 2.152659 -0.005147 -0.221946 19 1 0 -0.139933 1.356046 1.796846 20 1 0 -0.145680 -1.344032 1.804816 21 6 0 1.470652 1.138012 0.240968 22 8 0 1.959202 2.215332 -0.059059 23 8 0 1.943620 -2.223382 -0.052444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580240 0.8578986 0.6508707 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6301401657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006913 0.000355 -0.001126 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514864619185E-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 0.000456097 -0.000241294 -0.001353202 2 6 0.000008739 -0.000855130 -0.000185746 3 6 0.000875380 -0.000353811 0.000275909 4 6 -0.000094540 0.000261682 -0.000152591 5 6 -0.000000945 -0.000151563 0.000123063 6 6 0.000059182 0.001302510 0.001364772 7 1 -0.000257775 0.000042834 0.000001379 8 1 0.000066241 -0.000006235 -0.000016421 9 1 -0.000207428 -0.000040611 -0.000067590 10 1 0.000081256 -0.000066739 0.000007959 11 1 0.000003577 -0.000008740 -0.000159399 12 1 -0.000056747 -0.000078644 -0.000026571 13 1 -0.000067080 0.000101051 0.000067524 14 1 0.000123460 0.000188880 -0.000057281 15 6 -0.000678538 0.000389893 0.000153685 16 6 -0.000150449 -0.000928318 0.000610943 17 6 -0.000320524 0.000445594 -0.000487684 18 8 -0.000163497 -0.000302990 0.000006004 19 1 -0.000023683 0.000051517 -0.000001778 20 1 0.000116406 -0.000059570 0.000078367 21 6 0.000077406 0.000643305 -0.000155296 22 8 0.000047360 -0.000249912 -0.000065992 23 8 0.000106102 -0.000083708 0.000039946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001364772 RMS 0.000397190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001602704 RMS 0.000183153 Search for a saddle point. Step number 127 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 103 104 105 106 107 110 111 112 113 114 115 116 117 118 119 120 121 122 124 125 126 127 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04442 0.00110 0.00404 0.00863 0.00933 Eigenvalues --- 0.01116 0.01376 0.01735 0.01878 0.02446 Eigenvalues --- 0.02868 0.03040 0.03171 0.03521 0.03757 Eigenvalues --- 0.03876 0.03951 0.04111 0.04322 0.04668 Eigenvalues --- 0.04843 0.05201 0.05579 0.05671 0.06342 Eigenvalues --- 0.06576 0.06752 0.06868 0.07659 0.09054 Eigenvalues --- 0.09661 0.09848 0.10136 0.11668 0.13166 Eigenvalues --- 0.13475 0.15333 0.16479 0.18574 0.21597 Eigenvalues --- 0.27824 0.29477 0.30521 0.34574 0.35365 Eigenvalues --- 0.36649 0.37934 0.39306 0.39612 0.39680 Eigenvalues --- 0.39824 0.40247 0.40638 0.41176 0.42220 Eigenvalues --- 0.44342 0.45193 0.48634 0.53606 0.59399 Eigenvalues --- 0.65209 0.93284 0.95091 Eigenvectors required to have negative eigenvalues: R8 R16 D82 D5 D70 1 -0.52835 -0.39744 0.17667 0.17667 -0.17274 D14 D81 D44 D17 D11 1 -0.16140 0.16077 -0.15898 0.15802 -0.15562 RFO step: Lambda0=4.904852555D-06 Lambda=-4.82306079D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00823668 RMS(Int)= 0.00005353 Iteration 2 RMS(Cart)= 0.00006281 RMS(Int)= 0.00001298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64052 0.00059 0.00000 -0.00002 -0.00003 2.64049 R2 2.62835 0.00160 0.00000 0.00557 0.00557 2.63392 R3 2.07987 0.00005 0.00000 0.00001 0.00001 2.07988 R4 2.63129 0.00013 0.00000 0.00148 0.00148 2.63277 R5 2.08001 0.00002 0.00000 -0.00014 -0.00014 2.07987 R6 2.81728 -0.00002 0.00000 -0.00100 -0.00101 2.81628 R7 2.08337 -0.00002 0.00000 -0.00030 -0.00030 2.08307 R8 4.08662 0.00065 0.00000 0.00305 0.00305 4.08967 R9 2.87823 0.00011 0.00000 -0.00035 -0.00034 2.87788 R10 2.12124 -0.00001 0.00000 -0.00017 -0.00017 2.12107 R11 2.12780 -0.00001 0.00000 0.00031 0.00031 2.12811 R12 2.81638 0.00006 0.00000 0.00084 0.00085 2.81722 R13 2.12089 -0.00002 0.00000 0.00021 0.00021 2.12110 R14 2.12830 -0.00002 0.00000 -0.00030 -0.00030 2.12799 R15 2.08295 0.00015 0.00000 0.00024 0.00024 2.08320 R16 4.09173 0.00052 0.00000 -0.00914 -0.00914 4.08259 R17 2.66143 -0.00039 0.00000 -0.00002 -0.00003 2.66141 R18 2.06542 -0.00003 0.00000 -0.00017 -0.00017 2.06525 R19 2.81419 0.00007 0.00000 -0.00028 -0.00029 2.81391 R20 2.81279 0.00059 0.00000 0.00252 0.00252 2.81531 R21 2.06516 0.00002 0.00000 0.00028 0.00028 2.06545 R22 2.66216 0.00015 0.00000 0.00051 0.00052 2.66268 R23 2.30679 -0.00012 0.00000 -0.00041 -0.00041 2.30638 R24 2.66326 -0.00011 0.00000 -0.00035 -0.00034 2.66292 R25 2.30618 0.00024 0.00000 0.00043 0.00043 2.30660 A1 2.06241 -0.00021 0.00000 0.00117 0.00116 2.06356 A2 2.10043 0.00005 0.00000 -0.00036 -0.00037 2.10006 A3 2.10837 0.00014 0.00000 -0.00164 -0.00164 2.10673 A4 2.06434 -0.00003 0.00000 -0.00101 -0.00103 2.06331 A5 2.09940 0.00001 0.00000 0.00062 0.00063 2.10003 A6 2.10653 0.00002 0.00000 0.00074 0.00075 2.10728 A7 2.09571 0.00009 0.00000 -0.00324 -0.00326 2.09245 A8 2.09330 -0.00017 0.00000 0.00066 0.00065 2.09395 A9 1.68969 0.00009 0.00000 -0.00084 -0.00082 1.68888 A10 2.02687 0.00011 0.00000 0.00318 0.00321 2.03008 A11 1.65008 -0.00016 0.00000 0.00434 0.00432 1.65440 A12 1.71547 0.00000 0.00000 -0.00505 -0.00505 1.71042 A13 1.98080 0.00029 0.00000 0.00152 0.00144 1.98224 A14 1.92132 -0.00007 0.00000 -0.00006 -0.00004 1.92127 A15 1.87782 -0.00019 0.00000 -0.00294 -0.00292 1.87490 A16 1.91842 -0.00015 0.00000 0.00051 0.00054 1.91895 A17 1.90401 0.00005 0.00000 0.00002 0.00004 1.90405 A18 1.85685 0.00005 0.00000 0.00085 0.00083 1.85769 A19 1.98225 -0.00001 0.00000 0.00023 0.00017 1.98242 A20 1.91970 -0.00004 0.00000 -0.00098 -0.00097 1.91873 A21 1.90266 0.00007 0.00000 0.00135 0.00137 1.90403 A22 1.92177 0.00001 0.00000 -0.00091 -0.00088 1.92088 A23 1.87420 -0.00002 0.00000 0.00116 0.00118 1.87538 A24 1.85853 -0.00001 0.00000 -0.00083 -0.00084 1.85768 A25 2.09329 -0.00015 0.00000 -0.00070 -0.00071 2.09258 A26 2.09538 0.00007 0.00000 -0.00144 -0.00146 2.09392 A27 1.68604 -0.00006 0.00000 0.00224 0.00225 1.68829 A28 2.02853 0.00008 0.00000 0.00039 0.00041 2.02894 A29 1.65870 -0.00007 0.00000 -0.00330 -0.00331 1.65539 A30 1.70714 0.00011 0.00000 0.00557 0.00558 1.71271 A31 1.87671 0.00010 0.00000 0.00085 0.00085 1.87756 A32 1.54680 -0.00002 0.00000 0.00029 0.00030 1.54709 A33 1.74478 -0.00009 0.00000 -0.00104 -0.00103 1.74374 A34 2.20291 -0.00012 0.00000 -0.00152 -0.00153 2.20139 A35 1.86798 0.00003 0.00000 -0.00031 -0.00030 1.86768 A36 2.10232 0.00009 0.00000 0.00181 0.00182 2.10414 A37 1.87756 0.00013 0.00000 0.00056 0.00055 1.87810 A38 1.74629 -0.00003 0.00000 0.00133 0.00134 1.74763 A39 1.54314 -0.00009 0.00000 0.00343 0.00344 1.54658 A40 1.86734 0.00000 0.00000 -0.00009 -0.00009 1.86725 A41 2.20318 -0.00005 0.00000 -0.00176 -0.00178 2.20140 A42 2.10363 0.00005 0.00000 -0.00089 -0.00089 2.10273 A43 1.90315 -0.00011 0.00000 -0.00039 -0.00040 1.90275 A44 2.35197 0.00002 0.00000 0.00000 0.00000 2.35197 A45 2.02801 0.00009 0.00000 0.00041 0.00042 2.02843 A46 1.88439 -0.00010 0.00000 -0.00037 -0.00037 1.88402 A47 1.90181 0.00018 0.00000 0.00124 0.00123 1.90304 A48 2.35318 -0.00018 0.00000 -0.00134 -0.00133 2.35185 A49 2.02814 0.00000 0.00000 0.00011 0.00011 2.02826 D1 0.00328 -0.00002 0.00000 -0.00450 -0.00450 -0.00122 D2 2.97415 -0.00004 0.00000 -0.00217 -0.00215 2.97199 D3 -2.97395 0.00008 0.00000 0.00137 0.00138 -2.97257 D4 -0.00308 0.00007 0.00000 0.00371 0.00372 0.00064 D5 0.58761 -0.00003 0.00000 -0.00040 -0.00041 0.58720 D6 -2.95045 0.00001 0.00000 -0.00534 -0.00535 -2.95579 D7 -1.15264 0.00012 0.00000 0.00227 0.00227 -1.15036 D8 -2.71912 -0.00015 0.00000 -0.00618 -0.00618 -2.72530 D9 0.02600 -0.00010 0.00000 -0.01112 -0.01112 0.01489 D10 1.82381 0.00001 0.00000 -0.00351 -0.00350 1.82031 D11 -0.58388 0.00002 0.00000 -0.00425 -0.00423 -0.58811 D12 2.95838 -0.00007 0.00000 -0.00668 -0.00667 2.95171 D13 1.14898 -0.00009 0.00000 -0.00035 -0.00036 1.14863 D14 2.72917 0.00004 0.00000 -0.00659 -0.00657 2.72260 D15 -0.01176 -0.00005 0.00000 -0.00901 -0.00901 -0.02077 D16 -1.82116 -0.00007 0.00000 -0.00269 -0.00269 -1.82385 D17 0.54735 0.00015 0.00000 0.01832 0.01831 0.56567 D18 2.70580 0.00012 0.00000 0.02005 0.02003 2.72583 D19 -1.56088 0.00004 0.00000 0.01938 0.01938 -1.54150 D20 -2.98023 0.00018 0.00000 0.02017 0.02017 -2.96006 D21 -0.82178 0.00014 0.00000 0.02189 0.02189 -0.79989 D22 1.19473 0.00007 0.00000 0.02123 0.02124 1.21596 D23 -1.20801 0.00012 0.00000 0.01729 0.01729 -1.19072 D24 0.95044 0.00008 0.00000 0.01902 0.01901 0.96945 D25 2.96695 0.00001 0.00000 0.01835 0.01836 2.98531 D26 -0.99930 -0.00024 0.00000 -0.00012 -0.00013 -0.99943 D27 3.05423 -0.00013 0.00000 0.00121 0.00121 3.05544 D28 0.94761 -0.00022 0.00000 -0.00061 -0.00062 0.94699 D29 1.11342 -0.00017 0.00000 -0.00275 -0.00278 1.11064 D30 -1.11625 -0.00006 0.00000 -0.00142 -0.00144 -1.11768 D31 3.06032 -0.00014 0.00000 -0.00324 -0.00327 3.05706 D32 -3.12317 -0.00009 0.00000 0.00056 0.00055 -3.12262 D33 0.93036 0.00002 0.00000 0.00189 0.00189 0.93224 D34 -1.17626 -0.00006 0.00000 0.00007 0.00006 -1.17620 D35 0.01644 0.00001 0.00000 -0.02097 -0.02098 -0.00454 D36 2.17909 -0.00002 0.00000 -0.02275 -0.02276 2.15633 D37 -2.07239 -0.00001 0.00000 -0.02353 -0.02354 -2.09592 D38 -2.14359 0.00000 0.00000 -0.02238 -0.02238 -2.16597 D39 0.01906 -0.00002 0.00000 -0.02416 -0.02416 -0.00510 D40 2.05077 -0.00002 0.00000 -0.02495 -0.02494 2.02583 D41 2.10985 -0.00001 0.00000 -0.02370 -0.02371 2.08614 D42 -2.01068 -0.00003 0.00000 -0.02548 -0.02550 -2.03617 D43 0.02103 -0.00003 0.00000 -0.02627 -0.02627 -0.00524 D44 -0.57293 0.00005 0.00000 0.01435 0.01434 -0.55858 D45 2.95046 0.00001 0.00000 0.01951 0.01950 2.96997 D46 1.18288 -0.00009 0.00000 0.01485 0.01485 1.19773 D47 -2.73446 0.00010 0.00000 0.01618 0.01618 -2.71829 D48 0.78893 0.00006 0.00000 0.02133 0.02133 0.81026 D49 -0.97866 -0.00004 0.00000 0.01667 0.01668 -0.96198 D50 1.53201 0.00012 0.00000 0.01700 0.01699 1.54899 D51 -1.22779 0.00008 0.00000 0.02215 0.02214 -1.20564 D52 -2.99537 -0.00002 0.00000 0.01749 0.01749 -2.97788 D53 1.00947 -0.00007 0.00000 -0.00139 -0.00138 1.00808 D54 -0.93763 -0.00010 0.00000 -0.00201 -0.00201 -0.93964 D55 -3.04499 -0.00013 0.00000 -0.00186 -0.00186 -3.04685 D56 -1.10178 0.00010 0.00000 -0.00045 -0.00042 -1.10220 D57 -3.04887 0.00007 0.00000 -0.00107 -0.00104 -3.04992 D58 1.12695 0.00004 0.00000 -0.00092 -0.00090 1.12605 D59 3.13275 0.00002 0.00000 -0.00113 -0.00112 3.13163 D60 1.18566 -0.00001 0.00000 -0.00176 -0.00174 1.18391 D61 -0.92171 -0.00005 0.00000 -0.00160 -0.00160 -0.92330 D62 -0.00446 -0.00004 0.00000 -0.00067 -0.00067 -0.00513 D63 1.85878 -0.00002 0.00000 0.00102 0.00103 1.85981 D64 -1.77268 0.00000 0.00000 -0.00485 -0.00484 -1.77752 D65 1.76781 -0.00003 0.00000 -0.00030 -0.00031 1.76750 D66 -2.65214 -0.00001 0.00000 0.00139 0.00139 -2.65075 D67 -0.00041 0.00001 0.00000 -0.00448 -0.00448 -0.00489 D68 -1.86591 0.00001 0.00000 0.00028 0.00027 -1.86564 D69 -0.00267 0.00003 0.00000 0.00197 0.00197 -0.00070 D70 2.64905 0.00005 0.00000 -0.00390 -0.00389 2.64516 D71 -1.94325 -0.00012 0.00000 -0.00499 -0.00499 -1.94823 D72 1.20952 -0.00008 0.00000 -0.00551 -0.00550 1.20401 D73 0.01047 -0.00004 0.00000 -0.00457 -0.00457 0.00590 D74 -3.11995 0.00000 0.00000 -0.00509 -0.00509 -3.12504 D75 2.69400 -0.00007 0.00000 -0.00511 -0.00511 2.68888 D76 -0.43643 -0.00003 0.00000 -0.00563 -0.00563 -0.44206 D77 1.94908 0.00011 0.00000 0.00236 0.00236 1.95144 D78 -1.20452 0.00011 0.00000 0.00446 0.00446 -1.20006 D79 -0.00596 -0.00001 0.00000 0.00125 0.00125 -0.00471 D80 3.12363 -0.00001 0.00000 0.00335 0.00335 3.12698 D81 -2.69128 0.00000 0.00000 0.00703 0.00703 -2.68425 D82 0.43830 0.00000 0.00000 0.00913 0.00913 0.44744 D83 0.01253 -0.00001 0.00000 -0.00413 -0.00413 0.00840 D84 -3.11956 -0.00001 0.00000 -0.00579 -0.00579 -3.12535 D85 -0.01419 0.00003 0.00000 0.00534 0.00535 -0.00884 D86 3.11857 0.00000 0.00000 0.00574 0.00574 3.12432 Item Value Threshold Converged? Maximum Force 0.001603 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.044475 0.001800 NO RMS Displacement 0.008235 0.001200 NO Predicted change in Energy=-2.196676D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597972 0.743315 -1.071834 2 6 0 1.679730 -0.651565 -1.065766 3 6 0 1.572757 -1.312420 0.156051 4 6 0 2.110604 -0.678394 1.392883 5 6 0 2.017570 0.841664 1.388013 6 6 0 1.412349 1.398228 0.144444 7 1 0 1.452729 -2.407896 0.181002 8 1 0 1.665446 -1.213154 -2.012225 9 1 0 1.518059 1.291155 -2.023078 10 1 0 1.587693 -1.091153 2.296224 11 1 0 3.191463 -0.981028 1.484319 12 1 0 1.443252 1.192810 2.286190 13 1 0 3.052889 1.274365 1.482648 14 1 0 1.168949 2.473296 0.159547 15 6 0 -0.484775 -0.774783 0.557420 16 6 0 -0.567040 0.631118 0.545628 17 6 0 -1.258134 1.016070 -0.716788 18 8 0 -1.573004 -0.150268 -1.441962 19 1 0 -0.450496 -1.410839 1.445478 20 1 0 -0.612355 1.281408 1.422948 21 6 0 -1.125467 -1.259160 -0.696445 22 8 0 -1.340835 -2.357919 -1.182463 23 8 0 -1.598091 2.073623 -1.222345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397287 0.000000 3 C 2.394657 1.393201 0.000000 4 C 2.891173 2.496263 1.490309 0.000000 5 C 2.497314 2.892214 2.521045 1.522911 0.000000 6 C 1.393808 2.395361 2.715415 2.521611 1.490811 7 H 3.394233 2.165792 1.102314 2.211929 3.512202 8 H 2.171787 1.100622 2.172525 3.475470 3.988469 9 H 1.100627 2.171807 3.395615 3.987358 3.476650 10 H 3.835257 3.391856 2.151633 1.122422 2.178400 11 H 3.470805 2.982753 2.119983 1.126146 2.170140 12 H 3.391506 3.833178 3.290964 2.178248 1.122439 13 H 2.987335 3.476951 3.262224 2.170075 1.126086 14 H 2.166378 3.395150 3.807193 3.512974 2.211675 15 C 3.049087 2.708321 2.164160 2.728238 3.092656 16 C 2.704820 3.047925 2.916820 3.098781 2.726564 17 C 2.890986 3.396151 3.767978 4.320917 3.897544 18 O 3.315204 3.312567 3.714842 4.678058 4.678131 19 H 3.895313 3.379453 2.401220 2.664296 3.341920 20 H 3.376245 3.896632 3.620454 3.355031 2.666666 21 C 3.401168 2.893907 2.830193 3.895476 4.317072 22 O 4.273930 3.471178 3.372493 4.622299 5.303166 23 O 3.465140 4.265593 4.839374 5.307300 4.626521 6 7 8 9 10 6 C 0.000000 7 H 3.806513 0.000000 8 H 3.396262 2.506571 0.000000 9 H 2.172738 4.306415 2.508666 0.000000 10 H 3.295136 2.495234 4.310877 4.933216 0.000000 11 H 3.259045 2.599573 3.822097 4.501659 1.800943 12 H 2.151796 4.170970 4.930964 4.311039 2.288548 13 H 2.120731 4.220644 4.508534 3.827022 2.899032 14 H 1.102380 4.889481 4.307321 2.506628 4.176845 15 C 2.914036 2.561771 3.379156 3.865025 2.723721 16 C 2.160414 3.667155 3.863670 3.373653 3.267060 17 C 2.831828 4.458514 3.898066 3.080473 4.649448 18 O 3.718448 4.109252 3.455790 3.459778 4.984908 19 H 3.612996 2.493048 4.058571 4.817350 2.231632 20 H 2.397425 4.406582 4.817845 4.051401 3.351398 21 C 3.769524 2.955774 3.085869 3.905418 4.042960 22 O 4.842452 3.108945 3.322156 4.711226 4.720407 23 O 3.374466 5.600080 4.698669 3.311166 5.704854 11 12 13 14 15 11 H 0.000000 12 H 2.902553 0.000000 13 H 2.259647 1.800906 0.000000 14 H 4.216389 2.497499 2.595623 0.000000 15 C 3.796894 3.252285 4.191673 3.666487 0.000000 16 C 4.196010 2.717780 3.794161 2.560535 1.408355 17 C 5.350906 4.043094 4.846561 2.963479 2.329988 18 O 5.652736 4.980038 5.655246 4.119008 2.360464 19 H 3.667439 3.327472 4.414228 4.400310 1.092881 20 H 4.426219 2.231268 3.665737 2.487936 2.234577 21 C 4.844478 4.637519 5.350313 4.464112 1.489055 22 O 5.435925 5.691254 6.292941 5.607196 2.503268 23 O 6.292595 4.726036 5.439431 3.118633 3.538425 16 17 18 19 20 16 C 0.000000 17 C 1.489797 0.000000 18 O 2.360729 1.409029 0.000000 19 H 2.234480 3.349263 3.344603 0.000000 20 H 1.092987 2.250757 3.343688 2.697202 0.000000 21 C 2.329751 2.279185 1.409158 2.250871 3.348073 22 O 3.538277 3.406976 2.234941 2.931849 4.534705 23 O 2.503920 1.220483 2.234850 4.536048 2.932039 21 22 23 21 C 0.000000 22 O 1.220601 0.000000 23 O 3.406962 4.439182 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847043 -0.704384 -1.433674 2 6 0 -0.845417 0.692893 -1.438910 3 6 0 -1.302508 1.356451 -0.302350 4 6 0 -2.401958 0.764682 0.511310 5 6 0 -2.401118 -0.758201 0.520433 6 6 0 -1.304417 -1.358940 -0.291280 7 1 0 -1.149641 2.443338 -0.200344 8 1 0 -0.347717 1.244951 -2.250633 9 1 0 -0.350127 -1.263695 -2.240908 10 1 0 -2.355511 1.153947 1.563046 11 1 0 -3.375567 1.129951 0.079029 12 1 0 -2.348871 -1.134552 1.576605 13 1 0 -3.376520 -1.129619 0.097695 14 1 0 -1.157254 -2.446108 -0.183330 15 6 0 0.276603 0.704229 1.026033 16 6 0 0.277569 -0.704126 1.026265 17 6 0 1.467861 -1.138658 0.242758 18 8 0 2.155424 0.001580 -0.218197 19 1 0 -0.145203 1.348453 1.801560 20 1 0 -0.139591 -1.348742 1.804125 21 6 0 1.466099 1.140527 0.243711 22 8 0 1.948011 2.221002 -0.056625 23 8 0 1.950563 -2.218178 -0.059256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576460 0.8580926 0.6509398 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6105517446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000793 0.000056 -0.001686 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515025247961E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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 -0.000156707 0.000171890 0.000557425 2 6 -0.000035181 0.000151463 0.000166876 3 6 -0.000216525 0.000199124 -0.000247629 4 6 0.000040778 -0.000042537 0.000072645 5 6 -0.000028897 0.000150802 -0.000134586 6 6 0.000196338 -0.000610998 -0.000483098 7 1 0.000043546 -0.000006489 0.000030834 8 1 -0.000014337 -0.000003138 0.000009706 9 1 0.000063983 0.000009413 0.000014372 10 1 0.000001148 0.000017674 0.000022311 11 1 0.000017675 0.000034973 0.000034090 12 1 0.000008550 0.000009574 0.000014545 13 1 0.000017063 -0.000033196 0.000004319 14 1 -0.000044701 -0.000066097 -0.000015810 15 6 0.000133443 -0.000125474 -0.000133277 16 6 -0.000150696 0.000316369 -0.000229546 17 6 0.000111758 -0.000265725 0.000192696 18 8 0.000168393 0.000020245 0.000244353 19 1 -0.000010014 -0.000044161 -0.000039717 20 1 -0.000021260 0.000012177 -0.000001096 21 6 -0.000103976 -0.000052004 -0.000045436 22 8 0.000020495 0.000046114 -0.000009637 23 8 -0.000040874 0.000110001 -0.000024341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610998 RMS 0.000159356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647925 RMS 0.000075496 Search for a saddle point. Step number 128 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 103 104 105 106 107 110 112 113 114 115 116 117 118 119 120 121 122 124 125 126 127 128 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04095 0.00116 0.00426 0.00828 0.00881 Eigenvalues --- 0.01180 0.01384 0.01736 0.01877 0.02450 Eigenvalues --- 0.02870 0.03045 0.03170 0.03497 0.03752 Eigenvalues --- 0.03878 0.03948 0.04047 0.04329 0.04666 Eigenvalues --- 0.04855 0.05182 0.05557 0.05696 0.06338 Eigenvalues --- 0.06551 0.06739 0.06872 0.07656 0.09050 Eigenvalues --- 0.09654 0.09854 0.10081 0.11647 0.13130 Eigenvalues --- 0.13322 0.15341 0.16450 0.17774 0.21614 Eigenvalues --- 0.27849 0.29478 0.30559 0.34592 0.35380 Eigenvalues --- 0.36671 0.37937 0.39331 0.39612 0.39680 Eigenvalues --- 0.39832 0.40248 0.40640 0.41180 0.42246 Eigenvalues --- 0.44347 0.45252 0.48825 0.53621 0.59416 Eigenvalues --- 0.65318 0.93288 0.95101 Eigenvectors required to have negative eigenvalues: R8 R16 D82 D5 D70 1 -0.52416 -0.38490 0.19234 0.18266 -0.17494 D81 D17 D44 D14 D11 1 0.16801 0.16566 -0.15782 -0.15592 -0.15583 RFO step: Lambda0=6.665142416D-08 Lambda=-4.73423213D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00331837 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64049 -0.00018 0.00000 -0.00003 -0.00003 2.64046 R2 2.63392 -0.00065 0.00000 -0.00157 -0.00157 2.63235 R3 2.07988 -0.00001 0.00000 0.00001 0.00001 2.07990 R4 2.63277 -0.00021 0.00000 -0.00035 -0.00035 2.63242 R5 2.07987 -0.00001 0.00000 0.00002 0.00002 2.07989 R6 2.81628 0.00007 0.00000 0.00048 0.00048 2.81676 R7 2.08307 0.00000 0.00000 0.00009 0.00009 2.08316 R8 4.08967 -0.00015 0.00000 -0.00308 -0.00308 4.08659 R9 2.87788 -0.00007 0.00000 0.00011 0.00011 2.87800 R10 2.12107 0.00001 0.00000 0.00001 0.00001 2.12108 R11 2.12811 0.00001 0.00000 -0.00006 -0.00006 2.12805 R12 2.81722 -0.00013 0.00000 -0.00058 -0.00058 2.81664 R13 2.12110 0.00001 0.00000 -0.00001 -0.00001 2.12109 R14 2.12799 0.00000 0.00000 0.00006 0.00006 2.12805 R15 2.08320 -0.00005 0.00000 -0.00001 -0.00001 2.08318 R16 4.08259 -0.00003 0.00000 0.00374 0.00374 4.08633 R17 2.66141 0.00012 0.00000 0.00029 0.00029 2.66169 R18 2.06525 -0.00001 0.00000 0.00008 0.00008 2.06533 R19 2.81391 -0.00006 0.00000 0.00031 0.00031 2.81421 R20 2.81531 -0.00031 0.00000 -0.00116 -0.00116 2.81415 R21 2.06545 0.00001 0.00000 -0.00009 -0.00009 2.06536 R22 2.66268 -0.00013 0.00000 -0.00018 -0.00018 2.66250 R23 2.30638 0.00012 0.00000 0.00020 0.00020 2.30657 R24 2.66292 -0.00015 0.00000 -0.00029 -0.00029 2.66263 R25 2.30660 -0.00004 0.00000 -0.00008 -0.00008 2.30653 A1 2.06356 0.00007 0.00000 -0.00031 -0.00031 2.06325 A2 2.10006 -0.00003 0.00000 0.00002 0.00002 2.10008 A3 2.10673 -0.00004 0.00000 0.00050 0.00050 2.10722 A4 2.06331 0.00001 0.00000 -0.00006 -0.00006 2.06325 A5 2.10003 0.00001 0.00000 0.00010 0.00010 2.10013 A6 2.10728 -0.00001 0.00000 -0.00011 -0.00011 2.10717 A7 2.09245 -0.00004 0.00000 0.00051 0.00051 2.09296 A8 2.09395 0.00005 0.00000 0.00008 0.00008 2.09402 A9 1.68888 -0.00003 0.00000 -0.00038 -0.00038 1.68850 A10 2.03008 -0.00002 0.00000 -0.00101 -0.00101 2.02907 A11 1.65440 0.00009 0.00000 0.00095 0.00095 1.65535 A12 1.71042 -0.00003 0.00000 0.00053 0.00053 1.71095 A13 1.98224 -0.00011 0.00000 -0.00026 -0.00026 1.98198 A14 1.92127 0.00004 0.00000 0.00010 0.00010 1.92137 A15 1.87490 0.00008 0.00000 0.00054 0.00054 1.87545 A16 1.91895 0.00005 0.00000 -0.00010 -0.00009 1.91886 A17 1.90405 -0.00003 0.00000 -0.00032 -0.00032 1.90374 A18 1.85769 -0.00002 0.00000 0.00006 0.00006 1.85775 A19 1.98242 -0.00001 0.00000 -0.00046 -0.00046 1.98196 A20 1.91873 0.00001 0.00000 0.00016 0.00016 1.91889 A21 1.90403 -0.00003 0.00000 -0.00031 -0.00031 1.90372 A22 1.92088 0.00001 0.00000 0.00044 0.00044 1.92132 A23 1.87538 0.00001 0.00000 0.00015 0.00015 1.87553 A24 1.85768 0.00000 0.00000 0.00004 0.00004 1.85772 A25 2.09258 0.00008 0.00000 0.00056 0.00056 2.09314 A26 2.09392 -0.00004 0.00000 0.00001 0.00001 2.09394 A27 1.68829 0.00001 0.00000 0.00026 0.00026 1.68855 A28 2.02894 -0.00005 0.00000 -0.00006 -0.00006 2.02889 A29 1.65539 0.00006 0.00000 -0.00004 -0.00004 1.65535 A30 1.71271 -0.00005 0.00000 -0.00156 -0.00156 1.71116 A31 1.87756 -0.00004 0.00000 0.00010 0.00009 1.87765 A32 1.54709 0.00000 0.00000 -0.00050 -0.00050 1.54659 A33 1.74374 0.00004 0.00000 0.00203 0.00203 1.74577 A34 2.20139 0.00005 0.00000 0.00033 0.00033 2.20171 A35 1.86768 -0.00001 0.00000 -0.00016 -0.00016 1.86752 A36 2.10414 -0.00003 0.00000 -0.00091 -0.00091 2.10323 A37 1.87810 -0.00008 0.00000 -0.00066 -0.00067 1.87744 A38 1.74763 0.00002 0.00000 -0.00165 -0.00165 1.74598 A39 1.54658 0.00005 0.00000 -0.00009 -0.00008 1.54650 A40 1.86725 -0.00001 0.00000 0.00020 0.00020 1.86746 A41 2.20140 0.00003 0.00000 0.00043 0.00043 2.20183 A42 2.10273 -0.00002 0.00000 0.00051 0.00051 2.10325 A43 1.90275 0.00000 0.00000 0.00000 0.00000 1.90275 A44 2.35197 -0.00002 0.00000 0.00001 0.00001 2.35198 A45 2.02843 0.00003 0.00000 -0.00001 -0.00001 2.02842 A46 1.88402 0.00013 0.00000 0.00034 0.00034 1.88436 A47 1.90304 -0.00011 0.00000 -0.00039 -0.00040 1.90264 A48 2.35185 0.00008 0.00000 0.00022 0.00022 2.35207 A49 2.02826 0.00003 0.00000 0.00018 0.00018 2.02843 D1 -0.00122 0.00001 0.00000 0.00126 0.00126 0.00004 D2 2.97199 0.00002 0.00000 0.00078 0.00078 2.97277 D3 -2.97257 -0.00002 0.00000 -0.00016 -0.00016 -2.97274 D4 0.00064 -0.00001 0.00000 -0.00064 -0.00064 -0.00001 D5 0.58720 0.00003 0.00000 0.00050 0.00050 0.58770 D6 -2.95579 0.00000 0.00000 0.00195 0.00195 -2.95384 D7 -1.15036 -0.00006 0.00000 0.00027 0.00027 -1.15009 D8 -2.72530 0.00007 0.00000 0.00188 0.00188 -2.72343 D9 0.01489 0.00004 0.00000 0.00333 0.00333 0.01822 D10 1.82031 -0.00003 0.00000 0.00165 0.00165 1.82196 D11 -0.58811 -0.00001 0.00000 0.00020 0.00020 -0.58791 D12 2.95171 0.00002 0.00000 0.00161 0.00161 2.95332 D13 1.14863 0.00007 0.00000 0.00120 0.00119 1.14982 D14 2.72260 -0.00002 0.00000 0.00066 0.00066 2.72325 D15 -0.02077 0.00001 0.00000 0.00207 0.00207 -0.01870 D16 -1.82385 0.00005 0.00000 0.00165 0.00165 -1.82220 D17 0.56567 -0.00004 0.00000 -0.00315 -0.00315 0.56252 D18 2.72583 -0.00003 0.00000 -0.00339 -0.00339 2.72245 D19 -1.54150 0.00001 0.00000 -0.00296 -0.00296 -1.54446 D20 -2.96006 -0.00005 0.00000 -0.00429 -0.00428 -2.96434 D21 -0.79989 -0.00004 0.00000 -0.00452 -0.00452 -0.80441 D22 1.21596 0.00000 0.00000 -0.00410 -0.00410 1.21186 D23 -1.19072 -0.00005 0.00000 -0.00337 -0.00337 -1.19409 D24 0.96945 -0.00003 0.00000 -0.00361 -0.00361 0.96584 D25 2.98531 0.00001 0.00000 -0.00319 -0.00319 2.98212 D26 -0.99943 0.00005 0.00000 -0.00451 -0.00451 -1.00394 D27 3.05544 0.00001 0.00000 -0.00469 -0.00469 3.05075 D28 0.94699 0.00004 0.00000 -0.00382 -0.00382 0.94317 D29 1.11064 0.00002 0.00000 -0.00387 -0.00387 1.10677 D30 -1.11768 -0.00002 0.00000 -0.00405 -0.00405 -1.12173 D31 3.05706 0.00001 0.00000 -0.00318 -0.00319 3.05387 D32 -3.12262 0.00001 0.00000 -0.00462 -0.00462 -3.12724 D33 0.93224 -0.00003 0.00000 -0.00480 -0.00480 0.92744 D34 -1.17620 0.00000 0.00000 -0.00394 -0.00394 -1.18014 D35 -0.00454 -0.00001 0.00000 0.00417 0.00417 -0.00037 D36 2.15633 0.00001 0.00000 0.00454 0.00454 2.16087 D37 -2.09592 -0.00001 0.00000 0.00450 0.00449 -2.09143 D38 -2.16597 -0.00002 0.00000 0.00430 0.00430 -2.16167 D39 -0.00510 0.00000 0.00000 0.00467 0.00467 -0.00043 D40 2.02583 -0.00001 0.00000 0.00463 0.00463 2.03046 D41 2.08614 -0.00001 0.00000 0.00447 0.00447 2.09060 D42 -2.03617 0.00001 0.00000 0.00484 0.00483 -2.03134 D43 -0.00524 0.00000 0.00000 0.00479 0.00479 -0.00045 D44 -0.55858 -0.00002 0.00000 -0.00336 -0.00336 -0.56194 D45 2.96997 0.00001 0.00000 -0.00476 -0.00476 2.96520 D46 1.19773 0.00004 0.00000 -0.00297 -0.00297 1.19475 D47 -2.71829 -0.00003 0.00000 -0.00357 -0.00357 -2.72186 D48 0.81026 -0.00001 0.00000 -0.00498 -0.00498 0.80528 D49 -0.96198 0.00003 0.00000 -0.00319 -0.00319 -0.96517 D50 1.54899 -0.00005 0.00000 -0.00393 -0.00393 1.54506 D51 -1.20564 -0.00002 0.00000 -0.00534 -0.00534 -1.21098 D52 -2.97788 0.00002 0.00000 -0.00355 -0.00355 -2.98143 D53 1.00808 0.00001 0.00000 -0.00385 -0.00385 1.00423 D54 -0.93964 0.00003 0.00000 -0.00318 -0.00318 -0.94282 D55 -3.04685 0.00004 0.00000 -0.00356 -0.00356 -3.05041 D56 -1.10220 -0.00008 0.00000 -0.00446 -0.00445 -1.10666 D57 -3.04992 -0.00006 0.00000 -0.00379 -0.00379 -3.05371 D58 1.12605 -0.00005 0.00000 -0.00417 -0.00417 1.12188 D59 3.13163 -0.00004 0.00000 -0.00412 -0.00412 3.12751 D60 1.18391 -0.00001 0.00000 -0.00346 -0.00346 1.18046 D61 -0.92330 0.00000 0.00000 -0.00384 -0.00384 -0.92714 D62 -0.00513 0.00003 0.00000 0.00499 0.00499 -0.00014 D63 1.85981 0.00002 0.00000 0.00294 0.00294 1.86275 D64 -1.77752 0.00001 0.00000 0.00543 0.00544 -1.77208 D65 1.76750 0.00001 0.00000 0.00455 0.00455 1.77205 D66 -2.65075 0.00000 0.00000 0.00251 0.00251 -2.64825 D67 -0.00489 0.00000 0.00000 0.00500 0.00500 0.00011 D68 -1.86564 0.00001 0.00000 0.00273 0.00273 -1.86291 D69 -0.00070 0.00000 0.00000 0.00068 0.00068 -0.00002 D70 2.64516 -0.00001 0.00000 0.00317 0.00318 2.64833 D71 -1.94823 0.00004 0.00000 -0.00116 -0.00115 -1.94939 D72 1.20401 0.00001 0.00000 -0.00171 -0.00171 1.20230 D73 0.00590 0.00000 0.00000 -0.00029 -0.00029 0.00561 D74 -3.12504 -0.00003 0.00000 -0.00085 -0.00085 -3.12589 D75 2.68888 0.00002 0.00000 -0.00159 -0.00159 2.68730 D76 -0.44206 0.00000 0.00000 -0.00215 -0.00215 -0.44420 D77 1.95144 -0.00007 0.00000 -0.00219 -0.00219 1.94925 D78 -1.20006 -0.00006 0.00000 -0.00246 -0.00247 -1.20253 D79 -0.00471 0.00001 0.00000 -0.00086 -0.00086 -0.00557 D80 3.12698 0.00002 0.00000 -0.00114 -0.00114 3.12584 D81 -2.68425 -0.00001 0.00000 -0.00317 -0.00317 -2.68742 D82 0.44744 0.00000 0.00000 -0.00345 -0.00345 0.44399 D83 0.00840 0.00000 0.00000 0.00068 0.00068 0.00908 D84 -3.12535 -0.00001 0.00000 0.00090 0.00090 -3.12445 D85 -0.00884 0.00000 0.00000 -0.00026 -0.00026 -0.00910 D86 3.12432 0.00002 0.00000 0.00019 0.00019 3.12450 Item Value Threshold Converged? Maximum Force 0.000648 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.014275 0.001800 NO RMS Displacement 0.003319 0.001200 NO Predicted change in Energy=-2.333788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597496 0.741943 -1.072416 2 6 0 1.679875 -0.652875 -1.064677 3 6 0 1.572632 -1.312184 0.157739 4 6 0 2.109257 -0.676784 1.394704 5 6 0 2.019229 0.843501 1.386351 6 6 0 1.412652 1.397516 0.142674 7 1 0 1.454597 -2.407891 0.184114 8 1 0 1.665839 -1.215705 -2.010412 9 1 0 1.517934 1.288668 -2.024339 10 1 0 1.583452 -1.086468 2.297770 11 1 0 3.189359 -0.980992 1.489434 12 1 0 1.447780 1.198144 2.284976 13 1 0 3.055783 1.274057 1.477523 14 1 0 1.166936 2.472061 0.156927 15 6 0 -0.484593 -0.777068 0.555263 16 6 0 -0.567638 0.628966 0.547300 17 6 0 -1.259226 1.017075 -0.713152 18 8 0 -1.572887 -0.147171 -1.442015 19 1 0 -0.451737 -1.415943 1.441403 20 1 0 -0.610714 1.277342 1.426088 21 6 0 -1.124873 -1.258194 -0.700256 22 8 0 -1.339082 -2.355471 -1.190017 23 8 0 -1.600805 2.075949 -1.215090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397270 0.000000 3 C 2.394439 1.393015 0.000000 4 C 2.891603 2.496697 1.490565 0.000000 5 C 2.496740 2.891685 2.521094 1.522971 0.000000 6 C 1.392978 2.394412 2.714461 2.521023 1.490504 7 H 3.394222 2.165713 1.102362 2.211524 3.512226 8 H 2.171841 1.100631 2.172297 3.475898 3.987883 9 H 1.100635 2.171812 3.395422 3.987797 3.475957 10 H 3.834245 3.391659 2.151929 1.122426 2.178386 11 H 3.473558 2.984910 2.120591 1.126115 2.169932 12 H 3.391551 3.834100 3.292792 2.178415 1.122431 13 H 2.985286 3.474043 3.260400 2.169919 1.126115 14 H 2.165635 3.394208 3.805930 3.512162 2.211356 15 C 3.048250 2.706391 2.162533 2.728145 3.096139 16 C 2.706298 3.048426 2.915575 3.096586 2.727987 17 C 2.892340 3.398620 3.768730 4.319594 3.896961 18 O 3.313375 3.313394 3.716283 4.678210 4.678075 19 H 3.895525 3.377348 2.399297 2.665938 3.348700 20 H 3.377183 3.895696 3.616815 3.349304 2.665782 21 C 3.398580 2.892374 2.831184 3.896985 4.319309 22 O 4.269812 3.468234 3.373867 4.624913 5.305596 23 O 3.468293 4.269890 4.840951 5.305952 4.625048 6 7 8 9 10 6 C 0.000000 7 H 3.805864 0.000000 8 H 3.395410 2.506367 0.000000 9 H 2.172298 4.306487 2.508776 0.000000 10 H 3.292991 2.496057 4.310907 4.932159 0.000000 11 H 3.260023 2.597941 3.824281 4.504622 1.800963 12 H 2.151846 4.173387 4.931995 4.310837 2.288673 13 H 2.120600 4.218228 4.505169 3.824687 2.900456 14 H 1.102373 4.888499 4.306493 2.506300 4.173706 15 C 2.915233 2.560819 3.376307 3.864160 2.721924 16 C 2.162392 3.666584 3.864339 3.376114 3.260989 17 C 2.831272 4.460977 3.901820 3.083114 4.644498 18 O 3.716280 4.113492 3.457483 3.457443 4.983046 19 H 3.616379 2.489748 4.054534 4.817250 2.232467 20 H 2.399083 4.403289 4.817417 4.054222 3.340927 21 C 3.768602 2.959321 3.083243 3.901812 4.043844 22 O 4.840766 3.113781 3.316876 4.705145 4.724006 23 O 3.374124 5.603399 4.705155 3.316810 5.699172 11 12 13 14 15 11 H 0.000000 12 H 2.900796 0.000000 13 H 2.259033 1.800949 0.000000 14 H 4.217742 2.496063 2.597486 0.000000 15 C 3.796338 3.259976 4.194275 3.666478 0.000000 16 C 4.194592 2.721286 3.796135 2.560886 1.408507 17 C 5.351034 4.043445 4.846071 2.959777 2.329782 18 O 5.653993 4.982446 5.654041 4.113832 2.360143 19 H 3.667297 3.339646 4.420419 4.403016 1.092925 20 H 4.420932 2.231896 3.666859 2.489610 2.234915 21 C 4.846048 4.643679 5.350972 4.461160 1.489217 22 O 5.438330 5.698278 6.293178 5.603521 2.503500 23 O 6.293251 4.723862 5.438474 3.114437 3.538331 16 17 18 19 20 16 C 0.000000 17 C 1.489182 0.000000 18 O 2.360146 1.408933 0.000000 19 H 2.234839 3.348690 3.343779 0.000000 20 H 1.092939 2.250479 3.343804 2.698017 0.000000 21 C 2.329867 2.279269 1.409005 2.250489 3.348827 22 O 3.538398 3.407029 2.234896 2.931632 4.535621 23 O 2.503440 1.220586 2.234846 4.535485 2.931531 21 22 23 21 C 0.000000 22 O 1.220561 0.000000 23 O 3.407062 4.439213 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846169 -0.698691 -1.435943 2 6 0 -0.846277 0.698579 -1.436008 3 6 0 -1.303677 1.357196 -0.296930 4 6 0 -2.402026 0.761352 0.515709 5 6 0 -2.401738 -0.761619 0.515967 6 6 0 -1.303501 -1.357264 -0.296858 7 1 0 -1.153524 2.444184 -0.191511 8 1 0 -0.349232 1.254357 -2.245604 9 1 0 -0.349026 -1.254419 -2.245518 10 1 0 -2.353179 1.144373 1.569631 11 1 0 -3.376573 1.129135 0.087773 12 1 0 -2.352297 -1.144301 1.569989 13 1 0 -3.376344 -1.129897 0.088592 14 1 0 -1.153574 -2.444315 -0.191646 15 6 0 0.277339 0.704118 1.026107 16 6 0 0.277529 -0.704390 1.026032 17 6 0 1.467251 -1.139517 0.243161 18 8 0 2.155097 0.000188 -0.218393 19 1 0 -0.142319 1.348720 1.802547 20 1 0 -0.142011 -1.349297 1.802303 21 6 0 1.466967 1.139752 0.243307 22 8 0 1.949281 2.219785 -0.057808 23 8 0 1.949858 -2.219428 -0.058028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578258 0.8580149 0.6508907 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6161018293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000885 -0.000010 0.000041 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047684290E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017710 -0.000031880 -0.000048472 2 6 -0.000006247 -0.000004154 -0.000015982 3 6 0.000023903 0.000002551 0.000034508 4 6 -0.000022391 -0.000005137 -0.000012146 5 6 0.000000637 -0.000030375 0.000013093 6 6 0.000019287 0.000078046 0.000024452 7 1 0.000006579 -0.000000253 -0.000004224 8 1 -0.000004101 0.000002333 -0.000001541 9 1 -0.000001500 0.000001004 0.000001932 10 1 -0.000002782 -0.000005808 -0.000006044 11 1 -0.000002189 -0.000006724 -0.000000018 12 1 0.000000479 0.000001879 -0.000001197 13 1 -0.000002180 0.000006448 -0.000002363 14 1 -0.000011932 0.000001189 -0.000007300 15 6 -0.000020724 0.000034111 0.000033445 16 6 0.000011163 -0.000061996 0.000036876 17 6 -0.000015993 0.000045148 -0.000034335 18 8 -0.000002040 -0.000035883 -0.000013545 19 1 0.000008819 0.000001759 0.000004563 20 1 -0.000002265 -0.000012600 0.000001011 21 6 0.000006235 0.000045380 -0.000007658 22 8 -0.000005774 0.000004392 -0.000002791 23 8 0.000005308 -0.000029430 0.000007735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078046 RMS 0.000021363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052045 RMS 0.000009600 Search for a saddle point. Step number 129 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 103 104 105 106 107 110 111 112 113 114 115 116 117 118 119 120 121 122 124 125 126 127 128 129 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03960 0.00057 0.00431 0.00851 0.00920 Eigenvalues --- 0.01227 0.01448 0.01711 0.01892 0.02456 Eigenvalues --- 0.02910 0.03034 0.03165 0.03494 0.03750 Eigenvalues --- 0.03870 0.03949 0.03969 0.04331 0.04668 Eigenvalues --- 0.04856 0.05181 0.05563 0.05706 0.06302 Eigenvalues --- 0.06507 0.06735 0.06884 0.07633 0.09048 Eigenvalues --- 0.09652 0.09856 0.10014 0.11637 0.13071 Eigenvalues --- 0.13262 0.15334 0.16426 0.17439 0.21613 Eigenvalues --- 0.27896 0.29488 0.30563 0.34624 0.35400 Eigenvalues --- 0.36691 0.37938 0.39352 0.39612 0.39680 Eigenvalues --- 0.39839 0.40249 0.40642 0.41184 0.42285 Eigenvalues --- 0.44349 0.45304 0.48974 0.53618 0.59441 Eigenvalues --- 0.65373 0.93289 0.95112 Eigenvectors required to have negative eigenvalues: R8 R16 D82 D5 D81 1 -0.51089 -0.39187 0.21559 0.18394 0.17964 D70 D17 D44 D50 D11 1 -0.17495 0.16089 -0.15681 -0.15064 -0.14847 RFO step: Lambda0=8.541239313D-09 Lambda=-1.26163928D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084140 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64046 0.00000 0.00000 -0.00008 -0.00008 2.64038 R2 2.63235 0.00005 0.00000 0.00028 0.00028 2.63263 R3 2.07990 0.00000 0.00000 -0.00002 -0.00002 2.07988 R4 2.63242 0.00002 0.00000 0.00016 0.00016 2.63257 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.81676 -0.00003 0.00000 -0.00014 -0.00014 2.81662 R7 2.08316 0.00000 0.00000 0.00002 0.00002 2.08318 R8 4.08659 0.00001 0.00000 -0.00049 -0.00049 4.08611 R9 2.87800 0.00001 0.00000 -0.00004 -0.00004 2.87796 R10 2.12108 0.00000 0.00000 0.00003 0.00003 2.12110 R11 2.12805 0.00000 0.00000 -0.00001 -0.00001 2.12804 R12 2.81664 0.00002 0.00000 0.00011 0.00011 2.81675 R13 2.12109 0.00000 0.00000 -0.00002 -0.00002 2.12107 R14 2.12805 0.00000 0.00000 0.00002 0.00002 2.12807 R15 2.08318 0.00000 0.00000 -0.00003 -0.00003 2.08316 R16 4.08633 0.00002 0.00000 0.00000 0.00000 4.08633 R17 2.66169 -0.00004 0.00000 -0.00002 -0.00002 2.66167 R18 2.06533 0.00000 0.00000 0.00002 0.00002 2.06535 R19 2.81421 0.00001 0.00000 0.00008 0.00008 2.81429 R20 2.81415 0.00004 0.00000 0.00021 0.00021 2.81436 R21 2.06536 -0.00001 0.00000 -0.00003 -0.00003 2.06532 R22 2.66250 0.00001 0.00000 0.00010 0.00010 2.66259 R23 2.30657 -0.00003 0.00000 -0.00007 -0.00007 2.30651 R24 2.66263 -0.00003 0.00000 -0.00009 -0.00009 2.66255 R25 2.30653 0.00000 0.00000 0.00001 0.00001 2.30654 A1 2.06325 -0.00001 0.00000 -0.00001 -0.00001 2.06324 A2 2.10008 0.00001 0.00000 0.00008 0.00008 2.10016 A3 2.10722 0.00000 0.00000 -0.00009 -0.00009 2.10713 A4 2.06325 0.00000 0.00000 0.00005 0.00005 2.06329 A5 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10012 A6 2.10717 0.00000 0.00000 -0.00003 -0.00003 2.10714 A7 2.09296 0.00001 0.00000 0.00020 0.00020 2.09316 A8 2.09402 -0.00001 0.00000 -0.00018 -0.00018 2.09385 A9 1.68850 0.00001 0.00000 0.00005 0.00005 1.68855 A10 2.02907 0.00000 0.00000 -0.00001 -0.00001 2.02906 A11 1.65535 -0.00001 0.00000 -0.00024 -0.00024 1.65511 A12 1.71095 0.00001 0.00000 0.00015 0.00015 1.71110 A13 1.98198 0.00001 0.00000 0.00005 0.00005 1.98203 A14 1.92137 -0.00001 0.00000 -0.00017 -0.00017 1.92120 A15 1.87545 -0.00001 0.00000 0.00007 0.00007 1.87551 A16 1.91886 0.00000 0.00000 0.00005 0.00005 1.91891 A17 1.90374 0.00000 0.00000 0.00008 0.00008 1.90382 A18 1.85775 0.00000 0.00000 -0.00009 -0.00009 1.85766 A19 1.98196 0.00000 0.00000 0.00005 0.00005 1.98201 A20 1.91889 0.00000 0.00000 0.00004 0.00004 1.91894 A21 1.90372 0.00000 0.00000 0.00006 0.00006 1.90378 A22 1.92132 0.00000 0.00000 0.00002 0.00002 1.92135 A23 1.87553 0.00000 0.00000 -0.00019 -0.00019 1.87533 A24 1.85772 0.00000 0.00000 0.00001 0.00001 1.85773 A25 2.09314 -0.00001 0.00000 -0.00037 -0.00037 2.09277 A26 2.09394 0.00000 0.00000 0.00003 0.00003 2.09396 A27 1.68855 0.00000 0.00000 0.00017 0.00017 1.68871 A28 2.02889 0.00001 0.00000 0.00031 0.00031 2.02920 A29 1.65535 -0.00002 0.00000 -0.00004 -0.00004 1.65531 A30 1.71116 0.00000 0.00000 -0.00006 -0.00006 1.71110 A31 1.87765 0.00001 0.00000 -0.00023 -0.00023 1.87742 A32 1.54659 0.00000 0.00000 0.00010 0.00010 1.54669 A33 1.74577 -0.00001 0.00000 0.00038 0.00038 1.74615 A34 2.20171 0.00000 0.00000 0.00000 0.00000 2.20171 A35 1.86752 -0.00001 0.00000 -0.00012 -0.00012 1.86740 A36 2.10323 0.00001 0.00000 0.00002 0.00002 2.10325 A37 1.87744 0.00001 0.00000 0.00033 0.00033 1.87777 A38 1.74598 -0.00001 0.00000 -0.00057 -0.00057 1.74541 A39 1.54650 0.00000 0.00000 0.00020 0.00020 1.54669 A40 1.86746 0.00000 0.00000 0.00005 0.00005 1.86750 A41 2.20183 -0.00001 0.00000 -0.00018 -0.00018 2.20165 A42 2.10325 0.00000 0.00000 0.00013 0.00013 2.10337 A43 1.90275 0.00000 0.00000 -0.00002 -0.00002 1.90272 A44 2.35198 0.00001 0.00000 0.00011 0.00011 2.35209 A45 2.02842 -0.00001 0.00000 -0.00009 -0.00009 2.02833 A46 1.88436 -0.00002 0.00000 -0.00010 -0.00010 1.88427 A47 1.90264 0.00003 0.00000 0.00019 0.00019 1.90283 A48 2.35207 -0.00001 0.00000 -0.00008 -0.00008 2.35199 A49 2.02843 -0.00002 0.00000 -0.00011 -0.00011 2.02832 D1 0.00004 0.00000 0.00000 0.00009 0.00009 0.00013 D2 2.97277 0.00000 0.00000 0.00011 0.00011 2.97288 D3 -2.97274 0.00000 0.00000 0.00025 0.00025 -2.97248 D4 -0.00001 0.00000 0.00000 0.00028 0.00028 0.00027 D5 0.58770 -0.00001 0.00000 0.00039 0.00039 0.58809 D6 -2.95384 0.00001 0.00000 0.00037 0.00037 -2.95347 D7 -1.15009 0.00001 0.00000 0.00041 0.00041 -1.14968 D8 -2.72343 -0.00001 0.00000 0.00024 0.00024 -2.72319 D9 0.01822 0.00000 0.00000 0.00022 0.00022 0.01844 D10 1.82196 0.00001 0.00000 0.00026 0.00026 1.82222 D11 -0.58791 0.00000 0.00000 0.00035 0.00035 -0.58756 D12 2.95332 0.00000 0.00000 0.00031 0.00031 2.95363 D13 1.14982 -0.00001 0.00000 0.00015 0.00015 1.14997 D14 2.72325 0.00000 0.00000 0.00032 0.00032 2.72357 D15 -0.01870 0.00000 0.00000 0.00028 0.00028 -0.01842 D16 -1.82220 -0.00001 0.00000 0.00012 0.00012 -1.82208 D17 0.56252 0.00000 0.00000 -0.00138 -0.00138 0.56114 D18 2.72245 0.00000 0.00000 -0.00141 -0.00141 2.72104 D19 -1.54446 0.00000 0.00000 -0.00157 -0.00157 -1.54603 D20 -2.96434 0.00000 0.00000 -0.00138 -0.00138 -2.96573 D21 -0.80441 0.00000 0.00000 -0.00141 -0.00141 -0.80582 D22 1.21186 0.00000 0.00000 -0.00157 -0.00157 1.21030 D23 -1.19409 0.00000 0.00000 -0.00134 -0.00134 -1.19543 D24 0.96584 0.00000 0.00000 -0.00136 -0.00136 0.96448 D25 2.98212 0.00000 0.00000 -0.00152 -0.00152 2.98060 D26 -1.00394 0.00000 0.00000 -0.00082 -0.00082 -1.00475 D27 3.05075 0.00000 0.00000 -0.00080 -0.00080 3.04995 D28 0.94317 -0.00001 0.00000 -0.00087 -0.00087 0.94230 D29 1.10677 0.00001 0.00000 -0.00065 -0.00065 1.10612 D30 -1.12173 0.00001 0.00000 -0.00063 -0.00063 -1.12237 D31 3.05387 0.00000 0.00000 -0.00070 -0.00070 3.05317 D32 -3.12724 0.00000 0.00000 -0.00068 -0.00068 -3.12792 D33 0.92744 0.00000 0.00000 -0.00066 -0.00066 0.92678 D34 -1.18014 0.00000 0.00000 -0.00073 -0.00073 -1.18087 D35 -0.00037 0.00000 0.00000 0.00183 0.00183 0.00146 D36 2.16087 0.00000 0.00000 0.00193 0.00193 2.16280 D37 -2.09143 0.00000 0.00000 0.00200 0.00200 -2.08943 D38 -2.16167 0.00000 0.00000 0.00198 0.00198 -2.15969 D39 -0.00043 0.00000 0.00000 0.00208 0.00208 0.00165 D40 2.03046 0.00000 0.00000 0.00215 0.00215 2.03261 D41 2.09060 0.00000 0.00000 0.00201 0.00201 2.09261 D42 -2.03134 0.00000 0.00000 0.00211 0.00211 -2.02923 D43 -0.00045 0.00000 0.00000 0.00218 0.00218 0.00173 D44 -0.56194 0.00000 0.00000 -0.00143 -0.00143 -0.56337 D45 2.96520 -0.00001 0.00000 -0.00136 -0.00136 2.96384 D46 1.19475 0.00000 0.00000 -0.00133 -0.00133 1.19342 D47 -2.72186 0.00001 0.00000 -0.00154 -0.00154 -2.72340 D48 0.80528 -0.00001 0.00000 -0.00147 -0.00147 0.80381 D49 -0.96517 0.00000 0.00000 -0.00144 -0.00144 -0.96661 D50 1.54506 0.00001 0.00000 -0.00145 -0.00145 1.54361 D51 -1.21098 0.00000 0.00000 -0.00139 -0.00139 -1.21237 D52 -2.98143 0.00000 0.00000 -0.00136 -0.00136 -2.98279 D53 1.00423 0.00000 0.00000 -0.00098 -0.00098 1.00325 D54 -0.94282 0.00000 0.00000 -0.00090 -0.00090 -0.94372 D55 -3.05041 -0.00001 0.00000 -0.00102 -0.00102 -3.05144 D56 -1.10666 0.00001 0.00000 -0.00063 -0.00063 -1.10728 D57 -3.05371 0.00001 0.00000 -0.00055 -0.00055 -3.05426 D58 1.12188 0.00000 0.00000 -0.00067 -0.00067 1.12121 D59 3.12751 0.00000 0.00000 -0.00093 -0.00093 3.12658 D60 1.18046 0.00000 0.00000 -0.00085 -0.00085 1.17960 D61 -0.92714 -0.00001 0.00000 -0.00097 -0.00097 -0.92811 D62 -0.00014 0.00000 0.00000 0.00098 0.00098 0.00084 D63 1.86275 -0.00001 0.00000 0.00050 0.00050 1.86325 D64 -1.77208 -0.00001 0.00000 0.00054 0.00054 -1.77154 D65 1.77205 0.00000 0.00000 0.00093 0.00093 1.77298 D66 -2.64825 0.00000 0.00000 0.00044 0.00044 -2.64781 D67 0.00011 0.00000 0.00000 0.00049 0.00049 0.00060 D68 -1.86291 0.00001 0.00000 0.00071 0.00071 -1.86220 D69 -0.00002 0.00000 0.00000 0.00022 0.00022 0.00020 D70 2.64833 0.00000 0.00000 0.00027 0.00027 2.64860 D71 -1.94939 0.00000 0.00000 0.00007 0.00007 -1.94932 D72 1.20230 0.00000 0.00000 0.00020 0.00020 1.20250 D73 0.00561 0.00000 0.00000 -0.00008 -0.00008 0.00553 D74 -3.12589 0.00000 0.00000 0.00006 0.00006 -3.12583 D75 2.68730 0.00000 0.00000 -0.00029 -0.00029 2.68701 D76 -0.44420 0.00000 0.00000 -0.00015 -0.00015 -0.44435 D77 1.94925 0.00000 0.00000 -0.00015 -0.00015 1.94910 D78 -1.20253 0.00000 0.00000 -0.00012 -0.00012 -1.20265 D79 -0.00557 0.00000 0.00000 -0.00030 -0.00030 -0.00587 D80 3.12584 0.00000 0.00000 -0.00027 -0.00027 3.12557 D81 -2.68742 0.00000 0.00000 -0.00024 -0.00024 -2.68765 D82 0.44399 0.00000 0.00000 -0.00021 -0.00021 0.44378 D83 0.00908 0.00000 0.00000 0.00025 0.00025 0.00933 D84 -3.12445 0.00000 0.00000 0.00022 0.00022 -3.12422 D85 -0.00910 0.00000 0.00000 -0.00011 -0.00011 -0.00921 D86 3.12450 0.00000 0.00000 -0.00022 -0.00022 3.12429 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003694 0.001800 NO RMS Displacement 0.000841 0.001200 YES Predicted change in Energy=-5.880688D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597436 0.741780 -1.072678 2 6 0 1.680066 -0.652979 -1.064597 3 6 0 1.572774 -1.312112 0.158004 4 6 0 2.108596 -0.676441 1.395090 5 6 0 2.019647 0.843882 1.385896 6 6 0 1.412386 1.397668 0.142380 7 1 0 1.455241 -2.407881 0.184389 8 1 0 1.666290 -1.216024 -2.010208 9 1 0 1.517665 1.288324 -2.024678 10 1 0 1.581497 -1.085377 2.297758 11 1 0 3.188346 -0.981452 1.491211 12 1 0 1.449323 1.199525 2.284825 13 1 0 3.056582 1.273822 1.475742 14 1 0 1.166127 2.472076 0.156390 15 6 0 -0.484452 -0.777687 0.555041 16 6 0 -0.567439 0.628343 0.547809 17 6 0 -1.259217 1.017224 -0.712435 18 8 0 -1.572694 -0.146637 -1.442090 19 1 0 -0.451900 -1.417044 1.440859 20 1 0 -0.610329 1.276108 1.427034 21 6 0 -1.124684 -1.257967 -0.700874 22 8 0 -1.338960 -2.354964 -1.191251 23 8 0 -1.601039 2.076284 -1.213726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397227 0.000000 3 C 2.394506 1.393098 0.000000 4 C 2.891801 2.496848 1.490492 0.000000 5 C 2.496652 2.891509 2.521056 1.522951 0.000000 6 C 1.393125 2.394493 2.714567 2.521094 1.490562 7 H 3.394230 2.165685 1.102370 2.211460 3.512283 8 H 2.171796 1.100631 2.172354 3.476038 3.987680 9 H 1.100626 2.171817 3.395498 3.988022 3.475849 10 H 3.833875 3.391477 2.151751 1.122440 2.178419 11 H 3.474773 2.985792 2.120577 1.126112 2.169975 12 H 3.391798 3.834533 3.293468 2.178421 1.122420 13 H 2.984396 3.472849 3.259628 2.169955 1.126124 14 H 2.165771 3.394247 3.805975 3.512234 2.211605 15 C 3.048361 2.706274 2.162274 2.727606 3.096824 16 C 2.706571 3.048428 2.915103 3.095402 2.727978 17 C 2.892423 3.398968 3.768772 4.318835 3.896664 18 O 3.312925 3.313507 3.716531 4.677839 4.677986 19 H 3.895917 3.377335 2.399174 2.665846 3.350128 20 H 3.377616 3.895575 3.615972 3.347540 2.665574 21 C 3.398111 2.892219 2.831410 3.896837 4.319629 22 O 4.269227 3.468041 3.374347 4.625175 5.306085 23 O 3.468579 4.270453 4.841071 5.305169 4.624524 6 7 8 9 10 6 C 0.000000 7 H 3.806021 0.000000 8 H 3.395509 2.506256 0.000000 9 H 2.172367 4.306484 2.508796 0.000000 10 H 3.292380 2.496254 4.310780 4.931732 0.000000 11 H 3.260918 2.597332 3.825128 4.506055 1.800911 12 H 2.151905 4.174355 4.932470 4.310960 2.288758 13 H 2.120512 4.217442 4.503786 3.823796 2.901277 14 H 1.102358 4.888594 4.306552 2.506373 4.172944 15 C 2.915554 2.560727 3.376142 3.864172 2.720273 16 C 2.162393 3.666328 3.864542 3.376525 3.258387 17 C 2.830709 4.461381 3.902589 3.083270 4.642397 18 O 3.715660 4.114249 3.457942 3.456710 4.981628 19 H 3.617211 2.489510 4.054258 4.817485 2.231364 20 H 2.399269 4.402558 4.817504 4.054975 3.337495 21 C 3.768315 2.960069 3.083124 3.901034 4.042895 22 O 4.840529 3.114922 3.316535 4.704089 4.723780 23 O 3.373467 5.603866 4.706285 3.317355 5.696943 11 12 13 14 15 11 H 0.000000 12 H 2.900118 0.000000 13 H 2.259172 1.800950 0.000000 14 H 4.218764 2.495961 2.598138 0.000000 15 C 3.795705 3.262056 4.194676 3.666646 0.000000 16 C 4.193729 2.722279 3.796213 2.560823 1.408495 17 C 5.350848 4.043883 4.845625 2.958674 2.329906 18 O 5.654084 4.983436 5.653463 4.112656 2.360302 19 H 3.666561 3.342658 4.421700 4.403764 1.092938 20 H 4.419346 2.232451 3.667235 2.490115 2.234791 21 C 4.846021 4.645339 5.350757 4.460486 1.489257 22 O 5.438624 5.700176 6.292990 5.602848 2.503501 23 O 6.293222 4.723693 5.437888 3.113050 3.538425 16 17 18 19 20 16 C 0.000000 17 C 1.489295 0.000000 18 O 2.360260 1.408984 0.000000 19 H 2.234837 3.348746 3.343876 0.000000 20 H 1.092921 2.250645 3.343983 2.697843 0.000000 21 C 2.329784 2.279194 1.408959 2.250548 3.348744 22 O 3.538317 3.406945 2.234783 2.931650 4.535526 23 O 2.503571 1.220550 2.234801 4.535492 2.931792 21 22 23 21 C 0.000000 22 O 1.220568 0.000000 23 O 3.406928 4.439048 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845990 -0.697812 -1.436420 2 6 0 -0.846379 0.699415 -1.435757 3 6 0 -1.303796 1.357442 -0.296243 4 6 0 -2.401570 0.761046 0.516635 5 6 0 -2.401941 -0.761904 0.515036 6 6 0 -1.303208 -1.357125 -0.297536 7 1 0 -1.154001 2.444468 -0.190625 8 1 0 -0.349558 1.255704 -2.245140 9 1 0 -0.348652 -1.253092 -2.246171 10 1 0 -2.351422 1.142822 1.570961 11 1 0 -3.376399 1.129860 0.090240 12 1 0 -2.353726 -1.145934 1.568612 13 1 0 -3.376234 -1.129309 0.086175 14 1 0 -1.152766 -2.444125 -0.192700 15 6 0 0.277428 0.704408 1.026143 16 6 0 0.277108 -0.704087 1.026128 17 6 0 1.466830 -1.139779 0.243354 18 8 0 2.154967 -0.000322 -0.218537 19 1 0 -0.141742 1.349199 1.802708 20 1 0 -0.142829 -1.348644 1.802449 21 6 0 1.467200 1.139415 0.243137 22 8 0 1.949939 2.219243 -0.058062 23 8 0 1.949249 -2.219805 -0.057575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578178 0.8580541 0.6509339 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6192609138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000099 0.000007 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047436655E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 -0.000027070 0.000016340 0.000046871 2 6 0.000008821 0.000004656 0.000025810 3 6 -0.000038751 0.000006889 -0.000057104 4 6 0.000013505 -0.000003078 0.000019656 5 6 -0.000006910 0.000028302 -0.000017917 6 6 0.000005973 -0.000067639 -0.000026921 7 1 0.000002861 0.000000305 0.000000405 8 1 0.000001370 -0.000001344 0.000001856 9 1 0.000004671 -0.000000686 -0.000002006 10 1 0.000004715 0.000003543 0.000006049 11 1 0.000004393 0.000006317 -0.000001197 12 1 -0.000005192 -0.000003163 -0.000000683 13 1 -0.000000113 -0.000001410 0.000006087 14 1 0.000002568 -0.000003380 0.000002037 15 6 0.000003696 0.000003640 -0.000034838 16 6 -0.000003053 0.000043245 -0.000049642 17 6 0.000025107 -0.000053514 0.000042130 18 8 0.000024744 0.000010558 0.000049132 19 1 -0.000004133 0.000001163 -0.000004397 20 1 -0.000010871 0.000004096 0.000000018 21 6 -0.000007938 -0.000017665 -0.000001543 22 8 0.000003891 -0.000012109 0.000000698 23 8 -0.000002282 0.000034932 -0.000004503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067639 RMS 0.000021561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068546 RMS 0.000010408 Search for a saddle point. Step number 130 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 103 104 105 106 107 110 111 112 113 114 115 116 117 118 119 120 121 122 124 125 126 127 128 129 130 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04032 0.00082 0.00430 0.00848 0.00928 Eigenvalues --- 0.01202 0.01411 0.01720 0.01885 0.02458 Eigenvalues --- 0.02933 0.03024 0.03162 0.03500 0.03751 Eigenvalues --- 0.03865 0.03927 0.03960 0.04330 0.04668 Eigenvalues --- 0.04853 0.05187 0.05595 0.05711 0.06268 Eigenvalues --- 0.06491 0.06732 0.06899 0.07614 0.09053 Eigenvalues --- 0.09645 0.09855 0.09973 0.11636 0.13080 Eigenvalues --- 0.13257 0.15331 0.16410 0.17295 0.21636 Eigenvalues --- 0.28001 0.29497 0.30611 0.34654 0.35422 Eigenvalues --- 0.36711 0.37947 0.39374 0.39612 0.39680 Eigenvalues --- 0.39847 0.40250 0.40645 0.41205 0.42337 Eigenvalues --- 0.44352 0.45360 0.49174 0.53632 0.59468 Eigenvalues --- 0.65443 0.93292 0.95128 Eigenvectors required to have negative eigenvalues: R8 R16 D82 D5 D81 1 -0.50682 -0.40124 0.21330 0.18448 0.17644 D70 D44 D50 D17 D47 1 -0.17025 -0.16149 -0.15499 0.15395 -0.14973 RFO step: Lambda0=3.892722904D-09 Lambda=-1.18772355D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076772 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64038 -0.00001 0.00000 0.00001 0.00001 2.64039 R2 2.63263 -0.00005 0.00000 -0.00010 -0.00010 2.63252 R3 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R4 2.63257 -0.00003 0.00000 -0.00005 -0.00005 2.63252 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.81662 0.00003 0.00000 0.00005 0.00005 2.81667 R7 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R8 4.08611 -0.00001 0.00000 0.00016 0.00016 4.08626 R9 2.87796 0.00000 0.00000 0.00002 0.00002 2.87798 R10 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12108 R11 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R12 2.81675 -0.00002 0.00000 -0.00004 -0.00004 2.81671 R13 2.12107 0.00000 0.00000 0.00002 0.00002 2.12108 R14 2.12807 0.00000 0.00000 -0.00001 -0.00001 2.12805 R15 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R16 4.08633 -0.00002 0.00000 -0.00010 -0.00010 4.08623 R17 2.66167 0.00001 0.00000 0.00000 0.00000 2.66167 R18 2.06535 0.00000 0.00000 -0.00002 -0.00002 2.06534 R19 2.81429 -0.00002 0.00000 -0.00005 -0.00005 2.81424 R20 2.81436 -0.00007 0.00000 -0.00008 -0.00008 2.81428 R21 2.06532 0.00000 0.00000 0.00002 0.00002 2.06534 R22 2.66259 -0.00001 0.00000 -0.00004 -0.00004 2.66255 R23 2.30651 0.00003 0.00000 0.00002 0.00002 2.30653 R24 2.66255 -0.00001 0.00000 0.00000 0.00000 2.66255 R25 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 A1 2.06324 0.00001 0.00000 0.00002 0.00002 2.06326 A2 2.10016 -0.00001 0.00000 -0.00002 -0.00002 2.10014 A3 2.10713 0.00000 0.00000 0.00002 0.00002 2.10715 A4 2.06329 0.00000 0.00000 -0.00004 -0.00004 2.06326 A5 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A6 2.10714 0.00000 0.00000 0.00002 0.00002 2.10716 A7 2.09316 -0.00001 0.00000 -0.00017 -0.00017 2.09299 A8 2.09385 0.00000 0.00000 0.00006 0.00006 2.09391 A9 1.68855 0.00000 0.00000 0.00010 0.00010 1.68865 A10 2.02906 0.00000 0.00000 0.00006 0.00006 2.02913 A11 1.65511 0.00000 0.00000 0.00013 0.00013 1.65524 A12 1.71110 0.00000 0.00000 -0.00010 -0.00010 1.71100 A13 1.98203 -0.00001 0.00000 -0.00004 -0.00004 1.98199 A14 1.92120 0.00001 0.00000 0.00010 0.00010 1.92130 A15 1.87551 0.00001 0.00000 -0.00007 -0.00007 1.87545 A16 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A17 1.90382 0.00000 0.00000 -0.00004 -0.00004 1.90378 A18 1.85766 0.00000 0.00000 0.00005 0.00005 1.85771 A19 1.98201 0.00000 0.00000 -0.00001 -0.00001 1.98200 A20 1.91894 0.00000 0.00000 -0.00003 -0.00003 1.91890 A21 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90378 A22 1.92135 0.00000 0.00000 -0.00005 -0.00005 1.92130 A23 1.87533 0.00000 0.00000 0.00012 0.00012 1.87546 A24 1.85773 0.00000 0.00000 -0.00002 -0.00002 1.85770 A25 2.09277 0.00001 0.00000 0.00022 0.00022 2.09299 A26 2.09396 0.00000 0.00000 -0.00006 -0.00006 2.09390 A27 1.68871 0.00000 0.00000 -0.00008 -0.00008 1.68864 A28 2.02920 -0.00001 0.00000 -0.00012 -0.00012 2.02908 A29 1.65531 0.00001 0.00000 -0.00006 -0.00006 1.65525 A30 1.71110 -0.00001 0.00000 0.00005 0.00005 1.71115 A31 1.87742 0.00000 0.00000 0.00018 0.00018 1.87760 A32 1.54669 0.00001 0.00000 0.00002 0.00002 1.54671 A33 1.74615 0.00000 0.00000 -0.00046 -0.00046 1.74569 A34 2.20171 0.00000 0.00000 -0.00002 -0.00002 2.20169 A35 1.86740 0.00001 0.00000 0.00006 0.00006 1.86746 A36 2.10325 -0.00001 0.00000 0.00007 0.00007 2.10332 A37 1.87777 0.00000 0.00000 -0.00021 -0.00021 1.87755 A38 1.74541 0.00000 0.00000 0.00041 0.00041 1.74583 A39 1.54669 0.00000 0.00000 -0.00006 -0.00006 1.54663 A40 1.86750 0.00000 0.00000 -0.00003 -0.00003 1.86748 A41 2.20165 0.00000 0.00000 0.00007 0.00007 2.20172 A42 2.10337 0.00000 0.00000 -0.00010 -0.00010 2.10327 A43 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A44 2.35209 -0.00001 0.00000 -0.00004 -0.00004 2.35205 A45 2.02833 0.00002 0.00000 0.00005 0.00005 2.02838 A46 1.88427 0.00003 0.00000 0.00006 0.00006 1.88432 A47 1.90283 -0.00003 0.00000 -0.00009 -0.00009 1.90275 A48 2.35199 0.00001 0.00000 0.00004 0.00004 2.35203 A49 2.02832 0.00002 0.00000 0.00005 0.00005 2.02837 D1 0.00013 0.00000 0.00000 -0.00020 -0.00020 -0.00007 D2 2.97288 0.00000 0.00000 -0.00024 -0.00024 2.97265 D3 -2.97248 0.00000 0.00000 -0.00029 -0.00029 -2.97277 D4 0.00027 0.00000 0.00000 -0.00033 -0.00033 -0.00005 D5 0.58809 0.00000 0.00000 -0.00022 -0.00022 0.58787 D6 -2.95347 0.00000 0.00000 -0.00014 -0.00014 -2.95361 D7 -1.14968 -0.00001 0.00000 -0.00015 -0.00015 -1.14983 D8 -2.72319 0.00001 0.00000 -0.00013 -0.00013 -2.72332 D9 0.01844 0.00000 0.00000 -0.00006 -0.00006 0.01838 D10 1.82222 0.00000 0.00000 -0.00006 -0.00006 1.82216 D11 -0.58756 0.00000 0.00000 -0.00028 -0.00028 -0.58784 D12 2.95363 0.00000 0.00000 -0.00016 -0.00016 2.95347 D13 1.14997 0.00000 0.00000 -0.00011 -0.00011 1.14985 D14 2.72357 0.00000 0.00000 -0.00024 -0.00024 2.72333 D15 -0.01842 0.00000 0.00000 -0.00012 -0.00012 -0.01854 D16 -1.82208 0.00000 0.00000 -0.00008 -0.00008 -1.82216 D17 0.56114 0.00000 0.00000 0.00124 0.00124 0.56238 D18 2.72104 0.00000 0.00000 0.00129 0.00129 2.72233 D19 -1.54603 0.00000 0.00000 0.00137 0.00137 -1.54466 D20 -2.96573 0.00000 0.00000 0.00112 0.00112 -2.96461 D21 -0.80582 0.00000 0.00000 0.00117 0.00117 -0.80465 D22 1.21030 0.00000 0.00000 0.00125 0.00125 1.21154 D23 -1.19543 0.00000 0.00000 0.00108 0.00108 -1.19434 D24 0.96448 0.00000 0.00000 0.00113 0.00113 0.96561 D25 2.98060 0.00000 0.00000 0.00121 0.00121 2.98181 D26 -1.00475 0.00000 0.00000 0.00086 0.00086 -1.00389 D27 3.04995 0.00000 0.00000 0.00083 0.00083 3.05078 D28 0.94230 0.00001 0.00000 0.00079 0.00079 0.94309 D29 1.10612 0.00000 0.00000 0.00072 0.00072 1.10684 D30 -1.12237 0.00000 0.00000 0.00069 0.00069 -1.12167 D31 3.05317 0.00001 0.00000 0.00066 0.00066 3.05383 D32 -3.12792 0.00000 0.00000 0.00080 0.00080 -3.12713 D33 0.92678 0.00000 0.00000 0.00077 0.00077 0.92755 D34 -1.18087 0.00001 0.00000 0.00073 0.00073 -1.18014 D35 0.00146 0.00000 0.00000 -0.00159 -0.00159 -0.00013 D36 2.16280 0.00000 0.00000 -0.00169 -0.00169 2.16111 D37 -2.08943 0.00000 0.00000 -0.00174 -0.00174 -2.09117 D38 -2.15969 0.00000 0.00000 -0.00170 -0.00170 -2.16139 D39 0.00165 0.00000 0.00000 -0.00179 -0.00179 -0.00014 D40 2.03261 0.00000 0.00000 -0.00184 -0.00184 2.03077 D41 2.09261 0.00000 0.00000 -0.00174 -0.00174 2.09088 D42 -2.02923 0.00000 0.00000 -0.00183 -0.00183 -2.03106 D43 0.00173 0.00000 0.00000 -0.00188 -0.00188 -0.00016 D44 -0.56337 0.00000 0.00000 0.00118 0.00118 -0.56219 D45 2.96384 0.00000 0.00000 0.00110 0.00110 2.96494 D46 1.19342 0.00001 0.00000 0.00110 0.00110 1.19452 D47 -2.72340 0.00000 0.00000 0.00127 0.00127 -2.72213 D48 0.80381 0.00000 0.00000 0.00119 0.00119 0.80500 D49 -0.96661 0.00001 0.00000 0.00119 0.00119 -0.96542 D50 1.54361 0.00000 0.00000 0.00126 0.00126 1.54486 D51 -1.21237 0.00000 0.00000 0.00117 0.00117 -1.21119 D52 -2.98279 0.00000 0.00000 0.00117 0.00117 -2.98161 D53 1.00325 0.00000 0.00000 0.00088 0.00088 1.00413 D54 -0.94372 0.00000 0.00000 0.00081 0.00081 -0.94291 D55 -3.05144 0.00001 0.00000 0.00089 0.00089 -3.05055 D56 -1.10728 -0.00001 0.00000 0.00068 0.00068 -1.10660 D57 -3.05426 -0.00001 0.00000 0.00061 0.00061 -3.05365 D58 1.12121 -0.00001 0.00000 0.00069 0.00069 1.12190 D59 3.12658 0.00000 0.00000 0.00081 0.00081 3.12739 D60 1.17960 0.00000 0.00000 0.00074 0.00074 1.18034 D61 -0.92811 0.00000 0.00000 0.00082 0.00082 -0.92729 D62 0.00084 0.00000 0.00000 -0.00099 -0.00098 -0.00014 D63 1.86325 0.00000 0.00000 -0.00062 -0.00062 1.86263 D64 -1.77154 -0.00001 0.00000 -0.00077 -0.00077 -1.77230 D65 1.77298 0.00000 0.00000 -0.00082 -0.00082 1.77216 D66 -2.64781 0.00000 0.00000 -0.00046 -0.00046 -2.64826 D67 0.00060 0.00000 0.00000 -0.00060 -0.00060 -0.00001 D68 -1.86220 0.00000 0.00000 -0.00056 -0.00056 -1.86277 D69 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D70 2.64860 0.00000 0.00000 -0.00035 -0.00035 2.64826 D71 -1.94932 0.00000 0.00000 0.00010 0.00010 -1.94923 D72 1.20250 0.00000 0.00000 -0.00001 -0.00001 1.20249 D73 0.00553 0.00000 0.00000 0.00013 0.00013 0.00566 D74 -3.12583 0.00000 0.00000 0.00002 0.00002 -3.12581 D75 2.68701 0.00000 0.00000 0.00034 0.00034 2.68735 D76 -0.44435 0.00000 0.00000 0.00023 0.00023 -0.44412 D77 1.94910 0.00000 0.00000 0.00013 0.00013 1.94923 D78 -1.20265 0.00000 0.00000 0.00013 0.00013 -1.20252 D79 -0.00587 0.00000 0.00000 0.00021 0.00021 -0.00566 D80 3.12557 0.00000 0.00000 0.00021 0.00021 3.12577 D81 -2.68765 0.00000 0.00000 0.00029 0.00029 -2.68736 D82 0.44378 0.00000 0.00000 0.00029 0.00029 0.44407 D83 0.00933 0.00000 0.00000 -0.00013 -0.00013 0.00921 D84 -3.12422 0.00000 0.00000 -0.00013 -0.00013 -3.12435 D85 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00920 D86 3.12429 0.00000 0.00000 0.00009 0.00009 3.12437 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003030 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-5.743910D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597570 0.741986 -1.072499 2 6 0 1.679855 -0.652802 -1.064742 3 6 0 1.572533 -1.312127 0.157721 4 6 0 2.109063 -0.676773 1.394693 5 6 0 2.019238 0.843515 1.386284 6 6 0 1.412588 1.397625 0.142642 7 1 0 1.454574 -2.407849 0.183972 8 1 0 1.665796 -1.215640 -2.010471 9 1 0 1.518100 1.288761 -2.024395 10 1 0 1.583059 -1.086425 2.297663 11 1 0 3.189098 -0.981166 1.489607 12 1 0 1.447941 1.198283 2.284954 13 1 0 3.055838 1.273997 1.477299 14 1 0 1.166729 2.472131 0.156808 15 6 0 -0.484510 -0.777139 0.555402 16 6 0 -0.567537 0.628883 0.547431 17 6 0 -1.259115 1.017043 -0.713095 18 8 0 -1.572662 -0.147226 -1.442025 19 1 0 -0.451677 -1.415997 1.441561 20 1 0 -0.610717 1.277161 1.426276 21 6 0 -1.124750 -1.258179 -0.700186 22 8 0 -1.339019 -2.355454 -1.189947 23 8 0 -1.600729 2.075865 -1.215061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397234 0.000000 3 C 2.394462 1.393071 0.000000 4 C 2.891632 2.496721 1.490515 0.000000 5 C 2.496743 2.891656 2.521052 1.522963 0.000000 6 C 1.393072 2.394464 2.714511 2.521079 1.490540 7 H 3.394204 2.165694 1.102365 2.211520 3.512231 8 H 2.171807 1.100631 2.172341 3.475918 3.987855 9 H 1.100630 2.171812 3.395470 3.987822 3.475934 10 H 3.834225 3.391632 2.151837 1.122430 2.178423 11 H 3.473701 2.985020 2.120551 1.126117 2.169956 12 H 3.391620 3.834158 3.292841 2.178414 1.122430 13 H 2.985138 3.473882 3.260294 2.169957 1.126117 14 H 2.165692 3.394214 3.805954 3.512257 2.211509 15 C 3.048419 2.706437 2.162358 2.727839 3.096068 16 C 2.706410 3.048375 2.915356 3.096252 2.727846 17 C 2.892314 3.398467 3.768499 4.319306 3.896807 18 O 3.313250 3.313128 3.715971 4.677872 4.677889 19 H 3.895741 3.377492 2.399263 2.665715 3.348711 20 H 3.377399 3.895722 3.616660 3.349039 2.665767 21 C 3.398574 2.892264 2.830946 3.896678 4.319159 22 O 4.269834 3.468184 3.373704 4.624673 5.305493 23 O 3.468239 4.269713 4.840725 5.305694 4.624916 6 7 8 9 10 6 C 0.000000 7 H 3.805930 0.000000 8 H 3.395463 2.506304 0.000000 9 H 2.172334 4.306489 2.508792 0.000000 10 H 3.292974 2.496069 4.310865 4.932131 0.000000 11 H 3.260207 2.597822 3.824392 4.504777 1.800942 12 H 2.151857 4.173531 4.932055 4.310870 2.288736 13 H 2.120581 4.218143 4.505003 3.824489 2.900632 14 H 1.102365 4.888537 4.306487 2.506287 4.173716 15 C 2.915297 2.560708 3.376360 3.864421 2.721392 16 C 2.162340 3.666440 3.864312 3.376332 3.260469 17 C 2.831100 4.460798 3.901687 3.083223 4.644049 18 O 3.716108 4.113203 3.457203 3.457460 4.982563 19 H 3.616510 2.489798 4.054672 4.817530 2.231968 20 H 2.399165 4.403186 4.817448 4.054520 3.340436 21 C 3.768520 2.959120 3.083148 3.901935 4.043369 22 O 4.840737 3.113609 3.316828 4.705288 4.723600 23 O 3.373937 5.603201 4.704984 3.316874 5.698756 11 12 13 14 15 11 H 0.000000 12 H 2.900725 0.000000 13 H 2.259130 1.800937 0.000000 14 H 4.218008 2.496151 2.597682 0.000000 15 C 3.796020 3.260064 4.194177 3.666500 0.000000 16 C 4.194313 2.721278 3.796008 2.560826 1.408494 17 C 5.350826 4.043427 4.845893 2.959516 2.329847 18 O 5.653697 4.982451 5.653790 4.113583 2.360207 19 H 3.666965 3.339809 4.420408 4.403109 1.092930 20 H 4.420707 2.231955 3.666912 2.489742 2.234838 21 C 4.845742 4.643706 5.350764 4.461001 1.489230 22 O 5.438062 5.698345 6.293003 5.603401 2.503498 23 O 6.293101 4.723838 5.438329 3.114142 3.538378 16 17 18 19 20 16 C 0.000000 17 C 1.489253 0.000000 18 O 2.360203 1.408961 0.000000 19 H 2.234821 3.348758 3.343868 0.000000 20 H 1.092931 2.250554 3.343856 2.697893 0.000000 21 C 2.329815 2.279222 1.408959 2.250559 3.348735 22 O 3.538352 3.406979 2.234816 2.931687 4.535520 23 O 2.503522 1.220563 2.234823 4.535533 2.931674 21 22 23 21 C 0.000000 22 O 1.220569 0.000000 23 O 3.406978 4.439111 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846188 -0.698755 -1.436021 2 6 0 -0.846131 0.698478 -1.436101 3 6 0 -1.303456 1.357200 -0.296985 4 6 0 -2.401772 0.761513 0.515724 5 6 0 -2.401736 -0.761449 0.515918 6 6 0 -1.303486 -1.357311 -0.296797 7 1 0 -1.153238 2.444202 -0.191768 8 1 0 -0.349021 1.254187 -2.245705 9 1 0 -0.349168 -1.254605 -2.245582 10 1 0 -2.352696 1.144542 1.569636 11 1 0 -3.376310 1.129519 0.087953 12 1 0 -2.352495 -1.144194 1.569925 13 1 0 -3.376322 -1.129611 0.088393 14 1 0 -1.153464 -2.444336 -0.191531 15 6 0 0.277272 0.704227 1.026161 16 6 0 0.277358 -0.704267 1.026147 17 6 0 1.467086 -1.139566 0.243244 18 8 0 2.154947 0.000099 -0.218476 19 1 0 -0.142343 1.348881 1.802588 20 1 0 -0.142165 -1.349013 1.802550 21 6 0 1.466932 1.139657 0.243270 22 8 0 1.949374 2.219636 -0.057867 23 8 0 1.949673 -2.219475 -0.057886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578121 0.8580755 0.6509420 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6209404762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000126 0.000000 -0.000041 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047995737E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 -0.000005357 -0.000001659 0.000005636 2 6 -0.000001781 0.000001915 0.000003836 3 6 -0.000017229 0.000002686 -0.000017099 4 6 0.000003557 -0.000001118 0.000007486 5 6 -0.000003462 0.000006190 -0.000001443 6 6 0.000002161 -0.000010033 -0.000005044 7 1 0.000005498 -0.000000626 0.000001141 8 1 0.000001250 -0.000000185 0.000000362 9 1 0.000000668 -0.000000358 -0.000000683 10 1 0.000000216 0.000001819 0.000001063 11 1 0.000000995 0.000000362 0.000001996 12 1 -0.000000518 -0.000000240 0.000000146 13 1 0.000000061 -0.000000593 0.000000008 14 1 -0.000002069 -0.000001215 0.000001385 15 6 0.000006798 -0.000001704 -0.000009184 16 6 0.000007969 0.000018099 -0.000012596 17 6 0.000008578 -0.000012913 0.000013932 18 8 0.000003955 0.000003469 0.000007947 19 1 -0.000003915 -0.000000134 -0.000000797 20 1 -0.000006306 -0.000002562 0.000001206 21 6 -0.000000772 -0.000006482 -0.000000598 22 8 0.000000473 -0.000003530 0.000001885 23 8 -0.000000770 0.000008812 -0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018099 RMS 0.000005894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019102 RMS 0.000002741 Search for a saddle point. Step number 131 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 103 104 105 106 107 110 111 112 113 114 115 116 117 118 119 120 121 122 124 125 126 127 128 129 130 131 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04373 0.00120 0.00381 0.00838 0.00905 Eigenvalues --- 0.01168 0.01398 0.01724 0.01868 0.02451 Eigenvalues --- 0.02912 0.03036 0.03171 0.03486 0.03719 Eigenvalues --- 0.03850 0.03926 0.03942 0.04325 0.04666 Eigenvalues --- 0.04843 0.05131 0.05635 0.05737 0.06249 Eigenvalues --- 0.06502 0.06727 0.06913 0.07664 0.09062 Eigenvalues --- 0.09672 0.09856 0.09959 0.11667 0.13105 Eigenvalues --- 0.13271 0.15335 0.16395 0.17186 0.21645 Eigenvalues --- 0.28336 0.29528 0.30719 0.34686 0.35478 Eigenvalues --- 0.36724 0.37964 0.39406 0.39613 0.39680 Eigenvalues --- 0.39857 0.40251 0.40649 0.41253 0.42448 Eigenvalues --- 0.44360 0.45450 0.49339 0.53671 0.59490 Eigenvalues --- 0.65519 0.93299 0.95152 Eigenvectors required to have negative eigenvalues: R8 R16 D82 D5 D81 1 -0.51105 -0.41150 0.21143 0.18764 0.17641 D70 D44 D64 D17 D50 1 -0.17398 -0.15956 -0.15435 0.15244 -0.15057 RFO step: Lambda0=1.740263742D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009738 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64039 0.00000 0.00000 0.00001 0.00001 2.64040 R2 2.63252 0.00000 0.00000 -0.00003 -0.00003 2.63249 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.63252 -0.00001 0.00000 -0.00004 -0.00004 2.63248 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.81667 0.00001 0.00000 0.00003 0.00003 2.81669 R7 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R8 4.08626 -0.00001 0.00000 0.00006 0.00006 4.08632 R9 2.87798 0.00000 0.00000 0.00001 0.00001 2.87799 R10 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R11 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R12 2.81671 0.00000 0.00000 -0.00003 -0.00003 2.81669 R13 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R14 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R15 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R16 4.08623 -0.00001 0.00000 0.00007 0.00007 4.08630 R17 2.66167 0.00000 0.00000 -0.00001 -0.00001 2.66166 R18 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R19 2.81424 -0.00001 0.00000 0.00000 0.00000 2.81423 R20 2.81428 -0.00002 0.00000 -0.00005 -0.00005 2.81423 R21 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R22 2.66255 0.00000 0.00000 -0.00001 -0.00001 2.66254 R23 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R24 2.66255 0.00000 0.00000 -0.00001 -0.00001 2.66254 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06326 0.00000 0.00000 0.00000 0.00000 2.06325 A2 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A3 2.10715 0.00000 0.00000 0.00002 0.00002 2.10717 A4 2.06326 0.00000 0.00000 0.00001 0.00001 2.06327 A5 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A6 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A7 2.09299 0.00000 0.00000 0.00004 0.00004 2.09303 A8 2.09391 0.00000 0.00000 0.00000 0.00000 2.09390 A9 1.68865 0.00000 0.00000 -0.00003 -0.00003 1.68862 A10 2.02913 0.00000 0.00000 -0.00004 -0.00004 2.02909 A11 1.65524 0.00000 0.00000 -0.00005 -0.00005 1.65519 A12 1.71100 0.00000 0.00000 0.00009 0.00009 1.71109 A13 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A14 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A15 1.87545 0.00000 0.00000 0.00003 0.00003 1.87548 A16 1.91891 0.00000 0.00000 -0.00002 -0.00002 1.91889 A17 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 A18 1.85771 0.00000 0.00000 -0.00001 -0.00001 1.85770 A19 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A20 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A21 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 A22 1.92130 0.00000 0.00000 0.00001 0.00001 1.92131 A23 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A24 1.85770 0.00000 0.00000 0.00000 0.00000 1.85771 A25 2.09299 0.00000 0.00000 0.00002 0.00002 2.09301 A26 2.09390 0.00000 0.00000 0.00001 0.00001 2.09391 A27 1.68864 0.00000 0.00000 -0.00002 -0.00002 1.68862 A28 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A29 1.65525 0.00000 0.00000 0.00000 0.00000 1.65525 A30 1.71115 0.00000 0.00000 -0.00003 -0.00003 1.71111 A31 1.87760 0.00000 0.00000 -0.00002 -0.00002 1.87758 A32 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A33 1.74569 0.00000 0.00000 0.00000 0.00000 1.74568 A34 2.20169 0.00000 0.00000 0.00001 0.00001 2.20171 A35 1.86746 0.00000 0.00000 0.00002 0.00002 1.86748 A36 2.10332 0.00000 0.00000 -0.00003 -0.00003 2.10329 A37 1.87755 0.00000 0.00000 0.00001 0.00001 1.87757 A38 1.74583 0.00000 0.00000 -0.00007 -0.00007 1.74576 A39 1.54663 0.00000 0.00000 0.00004 0.00004 1.54666 A40 1.86748 0.00000 0.00000 -0.00001 -0.00001 1.86747 A41 2.20172 0.00000 0.00000 0.00000 0.00000 2.20172 A42 2.10327 0.00000 0.00000 0.00001 0.00001 2.10329 A43 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A44 2.35205 0.00000 0.00000 -0.00002 -0.00002 2.35203 A45 2.02838 0.00000 0.00000 0.00002 0.00002 2.02840 A46 1.88432 0.00000 0.00000 0.00002 0.00002 1.88434 A47 1.90275 -0.00001 0.00000 -0.00004 -0.00004 1.90271 A48 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A49 2.02837 0.00001 0.00000 0.00004 0.00004 2.02841 D1 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D2 2.97265 0.00000 0.00000 0.00007 0.00007 2.97272 D3 -2.97277 0.00000 0.00000 0.00002 0.00002 -2.97275 D4 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D5 0.58787 0.00000 0.00000 -0.00004 -0.00004 0.58783 D6 -2.95361 0.00000 0.00000 0.00001 0.00001 -2.95360 D7 -1.14983 0.00000 0.00000 -0.00004 -0.00004 -1.14986 D8 -2.72332 0.00000 0.00000 0.00000 0.00000 -2.72333 D9 0.01838 0.00000 0.00000 0.00005 0.00005 0.01843 D10 1.82216 0.00000 0.00000 0.00000 0.00000 1.82216 D11 -0.58784 0.00000 0.00000 0.00007 0.00007 -0.58777 D12 2.95347 0.00000 0.00000 0.00009 0.00009 2.95356 D13 1.14985 0.00000 0.00000 0.00000 0.00000 1.14986 D14 2.72333 0.00000 0.00000 0.00006 0.00006 2.72339 D15 -0.01854 0.00000 0.00000 0.00008 0.00008 -0.01846 D16 -1.82216 0.00000 0.00000 -0.00001 -0.00001 -1.82216 D17 0.56238 0.00000 0.00000 -0.00021 -0.00021 0.56216 D18 2.72233 0.00000 0.00000 -0.00024 -0.00024 2.72209 D19 -1.54466 0.00000 0.00000 -0.00024 -0.00024 -1.54490 D20 -2.96461 0.00000 0.00000 -0.00022 -0.00022 -2.96483 D21 -0.80465 0.00000 0.00000 -0.00025 -0.00025 -0.80491 D22 1.21154 0.00000 0.00000 -0.00025 -0.00025 1.21130 D23 -1.19434 0.00000 0.00000 -0.00016 -0.00016 -1.19450 D24 0.96561 0.00000 0.00000 -0.00019 -0.00019 0.96542 D25 2.98181 0.00000 0.00000 -0.00018 -0.00018 2.98162 D26 -1.00389 0.00000 0.00000 -0.00009 -0.00009 -1.00398 D27 3.05078 0.00000 0.00000 -0.00010 -0.00010 3.05068 D28 0.94309 0.00000 0.00000 -0.00007 -0.00007 0.94302 D29 1.10684 0.00000 0.00000 -0.00006 -0.00006 1.10678 D30 -1.12167 0.00000 0.00000 -0.00007 -0.00007 -1.12174 D31 3.05383 0.00000 0.00000 -0.00004 -0.00004 3.05378 D32 -3.12713 0.00000 0.00000 -0.00010 -0.00010 -3.12722 D33 0.92755 0.00000 0.00000 -0.00011 -0.00011 0.92744 D34 -1.18014 0.00000 0.00000 -0.00008 -0.00008 -1.18022 D35 -0.00013 0.00000 0.00000 0.00021 0.00021 0.00008 D36 2.16111 0.00000 0.00000 0.00022 0.00022 2.16133 D37 -2.09117 0.00000 0.00000 0.00022 0.00022 -2.09095 D38 -2.16139 0.00000 0.00000 0.00023 0.00023 -2.16116 D39 -0.00014 0.00000 0.00000 0.00023 0.00023 0.00010 D40 2.03077 0.00000 0.00000 0.00024 0.00024 2.03100 D41 2.09088 0.00000 0.00000 0.00025 0.00025 2.09113 D42 -2.03106 0.00000 0.00000 0.00025 0.00025 -2.03081 D43 -0.00016 0.00000 0.00000 0.00025 0.00025 0.00010 D44 -0.56219 0.00000 0.00000 -0.00010 -0.00010 -0.56229 D45 2.96494 0.00000 0.00000 -0.00016 -0.00016 2.96478 D46 1.19452 0.00000 0.00000 -0.00012 -0.00012 1.19440 D47 -2.72213 0.00000 0.00000 -0.00010 -0.00010 -2.72223 D48 0.80500 0.00000 0.00000 -0.00016 -0.00016 0.80484 D49 -0.96542 0.00000 0.00000 -0.00012 -0.00012 -0.96554 D50 1.54486 0.00000 0.00000 -0.00011 -0.00011 1.54475 D51 -1.21119 0.00000 0.00000 -0.00016 -0.00016 -1.21136 D52 -2.98161 0.00000 0.00000 -0.00013 -0.00013 -2.98174 D53 1.00413 0.00000 0.00000 -0.00007 -0.00007 1.00406 D54 -0.94291 0.00000 0.00000 -0.00004 -0.00004 -0.94295 D55 -3.05055 0.00000 0.00000 -0.00005 -0.00005 -3.05060 D56 -1.10660 0.00000 0.00000 -0.00009 -0.00009 -1.10669 D57 -3.05365 0.00000 0.00000 -0.00006 -0.00006 -3.05370 D58 1.12190 0.00000 0.00000 -0.00007 -0.00007 1.12183 D59 3.12739 0.00000 0.00000 -0.00007 -0.00007 3.12732 D60 1.18034 0.00000 0.00000 -0.00004 -0.00004 1.18031 D61 -0.92729 0.00000 0.00000 -0.00005 -0.00005 -0.92734 D62 -0.00014 0.00000 0.00000 0.00009 0.00009 -0.00005 D63 1.86263 0.00000 0.00000 0.00002 0.00002 1.86265 D64 -1.77230 0.00000 0.00000 0.00004 0.00004 -1.77227 D65 1.77216 0.00000 0.00000 0.00009 0.00009 1.77224 D66 -2.64826 0.00000 0.00000 0.00001 0.00001 -2.64825 D67 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D68 -1.86277 0.00000 0.00000 0.00010 0.00010 -1.86267 D69 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 D70 2.64826 0.00000 0.00000 0.00004 0.00004 2.64830 D71 -1.94923 0.00000 0.00000 0.00001 0.00001 -1.94921 D72 1.20249 0.00000 0.00000 0.00006 0.00006 1.20255 D73 0.00566 0.00000 0.00000 0.00000 0.00000 0.00565 D74 -3.12581 0.00000 0.00000 0.00004 0.00004 -3.12577 D75 2.68735 0.00000 0.00000 0.00002 0.00002 2.68737 D76 -0.44412 0.00000 0.00000 0.00007 0.00007 -0.44405 D77 1.94923 0.00000 0.00000 -0.00005 -0.00005 1.94918 D78 -1.20252 0.00000 0.00000 -0.00006 -0.00006 -1.20257 D79 -0.00566 0.00000 0.00000 -0.00004 -0.00004 -0.00570 D80 3.12577 0.00000 0.00000 -0.00004 -0.00004 3.12574 D81 -2.68736 0.00000 0.00000 -0.00005 -0.00005 -2.68741 D82 0.44407 0.00000 0.00000 -0.00005 -0.00005 0.44402 D83 0.00921 0.00000 0.00000 0.00003 0.00003 0.00924 D84 -3.12435 0.00000 0.00000 0.00004 0.00004 -3.12431 D85 -0.00920 0.00000 0.00000 -0.00002 -0.00002 -0.00922 D86 3.12437 0.00000 0.00000 -0.00006 -0.00006 3.12432 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000456 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-2.602783D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R8 R(3,15) 2.1624 -DE/DX = 0.0 ! ! R9 R(4,5) 1.523 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1224 -DE/DX = 0.0 ! ! R11 R(4,11) 1.1261 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4905 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1224 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1261 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1024 -DE/DX = 0.0 ! ! R16 R(6,16) 2.1623 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4085 -DE/DX = 0.0 ! ! R18 R(15,19) 1.0929 -DE/DX = 0.0 ! ! R19 R(15,21) 1.4892 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4893 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.409 -DE/DX = 0.0 ! ! R23 R(17,23) 1.2206 -DE/DX = 0.0 ! ! R24 R(18,21) 1.409 -DE/DX = 0.0 ! ! R25 R(21,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.216 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.3292 -DE/DX = 0.0 ! ! A3 A(6,1,9) 120.7307 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2159 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3287 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7314 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9194 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.9721 -DE/DX = 0.0 ! ! A9 A(2,3,15) 96.7523 -DE/DX = 0.0 ! ! A10 A(4,3,7) 116.2604 -DE/DX = 0.0 ! ! A11 A(4,3,15) 94.8382 -DE/DX = 0.0 ! ! A12 A(7,3,15) 98.0331 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.5596 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.0823 -DE/DX = 0.0 ! ! A15 A(3,4,11) 107.4552 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.9457 -DE/DX = 0.0 ! ! A17 A(5,4,11) 109.0783 -DE/DX = 0.0 ! ! A18 A(10,4,11) 106.439 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.5601 -DE/DX = 0.0 ! ! A20 A(4,5,12) 109.9449 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.0784 -DE/DX = 0.0 ! ! A22 A(6,5,12) 110.0823 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.4559 -DE/DX = 0.0 ! ! A24 A(12,5,13) 106.4386 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.9194 -DE/DX = 0.0 ! ! A26 A(1,6,14) 119.9718 -DE/DX = 0.0 ! ! A27 A(1,6,16) 96.7517 -DE/DX = 0.0 ! ! A28 A(5,6,14) 116.2576 -DE/DX = 0.0 ! ! A29 A(5,6,16) 94.8386 -DE/DX = 0.0 ! ! A30 A(14,6,16) 98.0414 -DE/DX = 0.0 ! ! A31 A(3,15,16) 107.5784 -DE/DX = 0.0 ! ! A32 A(3,15,19) 88.6201 -DE/DX = 0.0 ! ! A33 A(3,15,21) 100.0206 -DE/DX = 0.0 ! ! A34 A(16,15,19) 126.1478 -DE/DX = 0.0 ! ! A35 A(16,15,21) 106.9976 -DE/DX = 0.0 ! ! A36 A(19,15,21) 120.5112 -DE/DX = 0.0 ! ! A37 A(6,16,15) 107.5759 -DE/DX = 0.0 ! ! A38 A(6,16,17) 100.0284 -DE/DX = 0.0 ! ! A39 A(6,16,20) 88.6153 -DE/DX = 0.0 ! ! A40 A(15,16,17) 106.9985 -DE/DX = 0.0 ! ! A41 A(15,16,20) 126.1495 -DE/DX = 0.0 ! ! A42 A(17,16,20) 120.5088 -DE/DX = 0.0 ! ! A43 A(16,17,18) 109.0178 -DE/DX = 0.0 ! ! A44 A(16,17,23) 134.7624 -DE/DX = 0.0 ! ! A45 A(18,17,23) 116.2176 -DE/DX = 0.0 ! ! A46 A(17,18,21) 107.9638 -DE/DX = 0.0 ! ! A47 A(15,21,18) 109.0195 -DE/DX = 0.0 ! ! A48 A(15,21,22) 134.7615 -DE/DX = 0.0 ! ! A49 A(18,21,22) 116.2168 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.3202 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -170.3272 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -0.0029 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.6824 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -169.2296 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -65.8803 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) -156.0349 -DE/DX = 0.0 ! ! D9 D(9,1,6,14) 1.0531 -DE/DX = 0.0 ! ! D10 D(9,1,6,16) 104.4023 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.681 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 169.2215 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 65.8817 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 156.0354 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -1.0621 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -104.4019 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.2217 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 155.978 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) -88.5026 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -169.8594 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -46.1032 -DE/DX = 0.0 ! ! D22 D(7,3,4,11) 69.4163 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -68.4309 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 55.3254 -DE/DX = 0.0 ! ! D25 D(15,3,4,11) 170.8449 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -57.5189 -DE/DX = 0.0 ! ! D27 D(2,3,15,19) 174.7967 -DE/DX = 0.0 ! ! D28 D(2,3,15,21) 54.0352 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 63.4172 -DE/DX = 0.0 ! ! D30 D(4,3,15,19) -64.2671 -DE/DX = 0.0 ! ! D31 D(4,3,15,21) 174.9714 -DE/DX = 0.0 ! ! D32 D(7,3,15,16) -179.1712 -DE/DX = 0.0 ! ! D33 D(7,3,15,19) 53.1445 -DE/DX = 0.0 ! ! D34 D(7,3,15,21) -67.617 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0076 -DE/DX = 0.0 ! ! D36 D(3,4,5,12) 123.8226 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -119.815 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -123.8383 -DE/DX = 0.0 ! ! D39 D(10,4,5,12) -0.008 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.3544 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 119.7985 -DE/DX = 0.0 ! ! D42 D(11,4,5,12) -116.3713 -DE/DX = 0.0 ! ! D43 D(11,4,5,13) -0.0089 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -32.211 -DE/DX = 0.0 ! ! D45 D(4,5,6,14) 169.8786 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 68.441 -DE/DX = 0.0 ! ! D47 D(12,5,6,1) -155.9666 -DE/DX = 0.0 ! ! D48 D(12,5,6,14) 46.1231 -DE/DX = 0.0 ! ! D49 D(12,5,6,16) -55.3145 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 88.5141 -DE/DX = 0.0 ! ! D51 D(13,5,6,14) -69.3962 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) -170.8338 -DE/DX = 0.0 ! ! D53 D(1,6,16,15) 57.5326 -DE/DX = 0.0 ! ! D54 D(1,6,16,17) -54.0249 -DE/DX = 0.0 ! ! D55 D(1,6,16,20) -174.7836 -DE/DX = 0.0 ! ! D56 D(5,6,16,15) -63.4035 -DE/DX = 0.0 ! ! D57 D(5,6,16,17) -174.961 -DE/DX = 0.0 ! ! D58 D(5,6,16,20) 64.2803 -DE/DX = 0.0 ! ! D59 D(14,6,16,15) 179.1863 -DE/DX = 0.0 ! ! D60 D(14,6,16,17) 67.6288 -DE/DX = 0.0 ! ! D61 D(14,6,16,20) -53.1299 -DE/DX = 0.0 ! ! D62 D(3,15,16,6) -0.008 -DE/DX = 0.0 ! ! D63 D(3,15,16,17) 106.7208 -DE/DX = 0.0 ! ! D64 D(3,15,16,20) -101.5456 -DE/DX = 0.0 ! ! D65 D(19,15,16,6) 101.5371 -DE/DX = 0.0 ! ! D66 D(19,15,16,17) -151.7341 -DE/DX = 0.0 ! ! D67 D(19,15,16,20) -0.0005 -DE/DX = 0.0 ! ! D68 D(21,15,16,6) -106.7286 -DE/DX = 0.0 ! ! D69 D(21,15,16,17) 0.0002 -DE/DX = 0.0 ! ! D70 D(21,15,16,20) 151.7338 -DE/DX = 0.0 ! ! D71 D(3,15,21,18) -111.6824 -DE/DX = 0.0 ! ! D72 D(3,15,21,22) 68.8978 -DE/DX = 0.0 ! ! D73 D(16,15,21,18) 0.3241 -DE/DX = 0.0 ! ! D74 D(16,15,21,22) -179.0957 -DE/DX = 0.0 ! ! D75 D(19,15,21,18) 153.9736 -DE/DX = 0.0 ! ! D76 D(19,15,21,22) -25.4462 -DE/DX = 0.0 ! ! D77 D(6,16,17,18) 111.6828 -DE/DX = 0.0 ! ! D78 D(6,16,17,23) -68.8991 -DE/DX = 0.0 ! ! D79 D(15,16,17,18) -0.3244 -DE/DX = 0.0 ! ! D80 D(15,16,17,23) 179.0937 -DE/DX = 0.0 ! ! D81 D(20,16,17,18) -153.9747 -DE/DX = 0.0 ! ! D82 D(20,16,17,23) 25.4435 -DE/DX = 0.0 ! ! D83 D(16,17,18,21) 0.5274 -DE/DX = 0.0 ! ! D84 D(23,17,18,21) -179.0121 -DE/DX = 0.0 ! ! D85 D(17,18,21,15) -0.5273 -DE/DX = 0.0 ! ! D86 D(17,18,21,22) 179.0135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597570 0.741986 -1.072499 2 6 0 1.679855 -0.652802 -1.064742 3 6 0 1.572533 -1.312127 0.157721 4 6 0 2.109063 -0.676773 1.394693 5 6 0 2.019238 0.843515 1.386284 6 6 0 1.412588 1.397625 0.142642 7 1 0 1.454574 -2.407849 0.183972 8 1 0 1.665796 -1.215640 -2.010471 9 1 0 1.518100 1.288761 -2.024395 10 1 0 1.583059 -1.086425 2.297663 11 1 0 3.189098 -0.981166 1.489607 12 1 0 1.447941 1.198283 2.284954 13 1 0 3.055838 1.273997 1.477299 14 1 0 1.166729 2.472131 0.156808 15 6 0 -0.484510 -0.777139 0.555402 16 6 0 -0.567537 0.628883 0.547431 17 6 0 -1.259115 1.017043 -0.713095 18 8 0 -1.572662 -0.147226 -1.442025 19 1 0 -0.451677 -1.415997 1.441561 20 1 0 -0.610717 1.277161 1.426276 21 6 0 -1.124750 -1.258179 -0.700186 22 8 0 -1.339019 -2.355454 -1.189947 23 8 0 -1.600729 2.075865 -1.215061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397234 0.000000 3 C 2.394462 1.393071 0.000000 4 C 2.891632 2.496721 1.490515 0.000000 5 C 2.496743 2.891656 2.521052 1.522963 0.000000 6 C 1.393072 2.394464 2.714511 2.521079 1.490540 7 H 3.394204 2.165694 1.102365 2.211520 3.512231 8 H 2.171807 1.100631 2.172341 3.475918 3.987855 9 H 1.100630 2.171812 3.395470 3.987822 3.475934 10 H 3.834225 3.391632 2.151837 1.122430 2.178423 11 H 3.473701 2.985020 2.120551 1.126117 2.169956 12 H 3.391620 3.834158 3.292841 2.178414 1.122430 13 H 2.985138 3.473882 3.260294 2.169957 1.126117 14 H 2.165692 3.394214 3.805954 3.512257 2.211509 15 C 3.048419 2.706437 2.162358 2.727839 3.096068 16 C 2.706410 3.048375 2.915356 3.096252 2.727846 17 C 2.892314 3.398467 3.768499 4.319306 3.896807 18 O 3.313250 3.313128 3.715971 4.677872 4.677889 19 H 3.895741 3.377492 2.399263 2.665715 3.348711 20 H 3.377399 3.895722 3.616660 3.349039 2.665767 21 C 3.398574 2.892264 2.830946 3.896678 4.319159 22 O 4.269834 3.468184 3.373704 4.624673 5.305493 23 O 3.468239 4.269713 4.840725 5.305694 4.624916 6 7 8 9 10 6 C 0.000000 7 H 3.805930 0.000000 8 H 3.395463 2.506304 0.000000 9 H 2.172334 4.306489 2.508792 0.000000 10 H 3.292974 2.496069 4.310865 4.932131 0.000000 11 H 3.260207 2.597822 3.824392 4.504777 1.800942 12 H 2.151857 4.173531 4.932055 4.310870 2.288736 13 H 2.120581 4.218143 4.505003 3.824489 2.900632 14 H 1.102365 4.888537 4.306487 2.506287 4.173716 15 C 2.915297 2.560708 3.376360 3.864421 2.721392 16 C 2.162340 3.666440 3.864312 3.376332 3.260469 17 C 2.831100 4.460798 3.901687 3.083223 4.644049 18 O 3.716108 4.113203 3.457203 3.457460 4.982563 19 H 3.616510 2.489798 4.054672 4.817530 2.231968 20 H 2.399165 4.403186 4.817448 4.054520 3.340436 21 C 3.768520 2.959120 3.083148 3.901935 4.043369 22 O 4.840737 3.113609 3.316828 4.705288 4.723600 23 O 3.373937 5.603201 4.704984 3.316874 5.698756 11 12 13 14 15 11 H 0.000000 12 H 2.900725 0.000000 13 H 2.259130 1.800937 0.000000 14 H 4.218008 2.496151 2.597682 0.000000 15 C 3.796020 3.260064 4.194177 3.666500 0.000000 16 C 4.194313 2.721278 3.796008 2.560826 1.408494 17 C 5.350826 4.043427 4.845893 2.959516 2.329847 18 O 5.653697 4.982451 5.653790 4.113583 2.360207 19 H 3.666965 3.339809 4.420408 4.403109 1.092930 20 H 4.420707 2.231955 3.666912 2.489742 2.234838 21 C 4.845742 4.643706 5.350764 4.461001 1.489230 22 O 5.438062 5.698345 6.293003 5.603401 2.503498 23 O 6.293101 4.723838 5.438329 3.114142 3.538378 16 17 18 19 20 16 C 0.000000 17 C 1.489253 0.000000 18 O 2.360203 1.408961 0.000000 19 H 2.234821 3.348758 3.343868 0.000000 20 H 1.092931 2.250554 3.343856 2.697893 0.000000 21 C 2.329815 2.279222 1.408959 2.250559 3.348735 22 O 3.538352 3.406979 2.234816 2.931687 4.535520 23 O 2.503522 1.220563 2.234823 4.535533 2.931674 21 22 23 21 C 0.000000 22 O 1.220569 0.000000 23 O 3.406978 4.439111 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846188 -0.698755 -1.436021 2 6 0 -0.846131 0.698478 -1.436101 3 6 0 -1.303456 1.357200 -0.296985 4 6 0 -2.401772 0.761513 0.515724 5 6 0 -2.401736 -0.761449 0.515918 6 6 0 -1.303486 -1.357311 -0.296797 7 1 0 -1.153238 2.444202 -0.191768 8 1 0 -0.349021 1.254187 -2.245705 9 1 0 -0.349168 -1.254605 -2.245582 10 1 0 -2.352696 1.144542 1.569636 11 1 0 -3.376310 1.129519 0.087953 12 1 0 -2.352495 -1.144194 1.569925 13 1 0 -3.376322 -1.129611 0.088393 14 1 0 -1.153464 -2.444336 -0.191531 15 6 0 0.277272 0.704227 1.026161 16 6 0 0.277358 -0.704267 1.026147 17 6 0 1.467086 -1.139566 0.243244 18 8 0 2.154947 0.000099 -0.218476 19 1 0 -0.142343 1.348881 1.802588 20 1 0 -0.142165 -1.349013 1.802550 21 6 0 1.466932 1.139657 0.243270 22 8 0 1.949374 2.219636 -0.057867 23 8 0 1.949673 -2.219475 -0.057886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578121 0.8580755 0.6509420 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150349 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150364 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083407 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140039 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140039 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083418 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861271 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847284 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847288 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909894 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900621 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909898 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900621 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861279 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206906 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206884 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678889 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.258661 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826732 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826735 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.678887 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265273 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265259 Mulliken charges: 1 1 C -0.150349 2 C -0.150364 3 C -0.083407 4 C -0.140039 5 C -0.140039 6 C -0.083418 7 H 0.138729 8 H 0.152716 9 H 0.152712 10 H 0.090106 11 H 0.099379 12 H 0.090102 13 H 0.099379 14 H 0.138721 15 C -0.206906 16 C -0.206884 17 C 0.321111 18 O -0.258661 19 H 0.173268 20 H 0.173265 21 C 0.321113 22 O -0.265273 23 O -0.265259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002363 2 C 0.002352 3 C 0.055321 4 C 0.049446 5 C 0.049441 6 C 0.055303 15 C -0.033638 16 C -0.033619 17 C 0.321111 18 O -0.258661 21 C 0.321113 22 O -0.265273 23 O -0.265259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8574 Y= -0.0004 Z= 1.9277 Tot= 6.1665 N-N= 4.686209404762D+02 E-N=-8.394453534369D+02 KE=-4.711702796429D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RAM1|ZDO|C10H10O3|KFL13|15-Dec-2015 |0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,1.5975703918,0.7419855716,-1.07 24987383|C,1.6798545298,-0.6528016237,-1.0647424665|C,1.572533384,-1.3 121273725,0.1577211868|C,2.1090626567,-0.6767734937,1.3946925348|C,2.0 192377325,0.8435146326,1.3862843389|C,1.4125881327,1.3976254788,0.1426 419824|H,1.4545740877,-2.40784897,0.183971907|H,1.6657959282,-1.215640 2819,-2.0104713679|H,1.5181003059,1.2887614322,-2.0243953744|H,1.58305 9299,-1.0864249364,2.2976625793|H,3.1890980846,-0.9811661302,1.4896072 439|H,1.4479409598,1.1982833876,2.2849539824|H,3.0558381589,1.27399667 88,1.4772990991|H,1.1667292402,2.4721310195,0.1568084209|C,-0.48451043 21,-0.7771391621,0.5554015361|C,-0.5675370852,0.6288832444,0.547431450 1|C,-1.2591151016,1.0170427341,-0.7130954041|O,-1.572662453,-0.1472261 195,-1.4420250906|H,-0.4516772142,-1.4159966586,1.4415608972|H,-0.6107 173664,1.2771614734,1.4262761211|C,-1.1247502945,-1.2581787843,-0.7001 8641|O,-1.33901916,-2.355453648,-1.1899469909|O,-1.6007293249,2.075865 1178,-1.2150610771||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|R MSD=4.846e-009|RMSF=5.894e-006|Dipole=1.6535565,0.1077155,1.7719946|PG =C01 [X(C10H10O3)]||@ ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 6 minutes 16.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 15:04:44 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5975703918,0.7419855716,-1.0724987383 C,0,1.6798545298,-0.6528016237,-1.0647424665 C,0,1.572533384,-1.3121273725,0.1577211868 C,0,2.1090626567,-0.6767734937,1.3946925348 C,0,2.0192377325,0.8435146326,1.3862843389 C,0,1.4125881327,1.3976254788,0.1426419824 H,0,1.4545740877,-2.40784897,0.183971907 H,0,1.6657959282,-1.2156402819,-2.0104713679 H,0,1.5181003059,1.2887614322,-2.0243953744 H,0,1.583059299,-1.0864249364,2.2976625793 H,0,3.1890980846,-0.9811661302,1.4896072439 H,0,1.4479409598,1.1982833876,2.2849539824 H,0,3.0558381589,1.2739966788,1.4772990991 H,0,1.1667292402,2.4721310195,0.1568084209 C,0,-0.4845104321,-0.7771391621,0.5554015361 C,0,-0.5675370852,0.6288832444,0.5474314501 C,0,-1.2591151016,1.0170427341,-0.7130954041 O,0,-1.572662453,-0.1472261195,-1.4420250906 H,0,-0.4516772142,-1.4159966586,1.4415608972 H,0,-0.6107173664,1.2771614734,1.4262761211 C,0,-1.1247502945,-1.2581787843,-0.70018641 O,0,-1.33901916,-2.355453648,-1.1899469909 O,0,-1.6007293249,2.0758651178,-1.2150610771 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.1024 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.1624 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.523 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1224 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.1261 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4905 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.1224 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1261 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.1024 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.1623 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4085 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.0929 calculate D2E/DX2 analytically ! ! R19 R(15,21) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4893 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.409 calculate D2E/DX2 analytically ! ! R23 R(17,23) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.409 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.216 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.3292 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 120.7307 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2159 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.3287 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7314 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9194 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 119.9721 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 96.7523 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 116.2604 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 94.8382 calculate D2E/DX2 analytically ! ! A12 A(7,3,15) 98.0331 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.5596 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 110.0823 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 107.4552 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.9457 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 109.0783 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 106.439 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.5601 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 109.9449 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.0784 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 110.0823 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.4559 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 106.4386 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.9194 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 119.9718 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 96.7517 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 116.2576 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 94.8386 calculate D2E/DX2 analytically ! ! A30 A(14,6,16) 98.0414 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 107.5784 calculate D2E/DX2 analytically ! ! A32 A(3,15,19) 88.6201 calculate D2E/DX2 analytically ! ! A33 A(3,15,21) 100.0206 calculate D2E/DX2 analytically ! ! A34 A(16,15,19) 126.1478 calculate D2E/DX2 analytically ! ! A35 A(16,15,21) 106.9976 calculate D2E/DX2 analytically ! ! A36 A(19,15,21) 120.5112 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 107.5759 calculate D2E/DX2 analytically ! ! A38 A(6,16,17) 100.0284 calculate D2E/DX2 analytically ! ! A39 A(6,16,20) 88.6153 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 106.9985 calculate D2E/DX2 analytically ! ! A41 A(15,16,20) 126.1495 calculate D2E/DX2 analytically ! ! A42 A(17,16,20) 120.5088 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 109.0178 calculate D2E/DX2 analytically ! ! A44 A(16,17,23) 134.7624 calculate D2E/DX2 analytically ! ! A45 A(18,17,23) 116.2176 calculate D2E/DX2 analytically ! ! A46 A(17,18,21) 107.9638 calculate D2E/DX2 analytically ! ! A47 A(15,21,18) 109.0195 calculate D2E/DX2 analytically ! ! A48 A(15,21,22) 134.7615 calculate D2E/DX2 analytically ! ! A49 A(18,21,22) 116.2168 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.3202 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -170.3272 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) -0.0029 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 33.6824 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) -169.2296 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -65.8803 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,5) -156.0349 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,14) 1.0531 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,16) 104.4023 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.681 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 169.2215 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 65.8817 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 156.0354 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) -1.0621 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -104.4019 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 32.2217 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 155.978 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) -88.5026 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) -169.8594 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,10) -46.1032 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,11) 69.4163 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) -68.4309 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) 55.3254 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,11) 170.8449 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -57.5189 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,19) 174.7967 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,21) 54.0352 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 63.4172 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,19) -64.2671 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,21) 174.9714 calculate D2E/DX2 analytically ! ! D32 D(7,3,15,16) -179.1712 calculate D2E/DX2 analytically ! ! D33 D(7,3,15,19) 53.1445 calculate D2E/DX2 analytically ! ! D34 D(7,3,15,21) -67.617 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0076 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,12) 123.8226 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -119.815 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -123.8383 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,12) -0.008 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.3544 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,6) 119.7985 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,12) -116.3713 calculate D2E/DX2 analytically ! ! D43 D(11,4,5,13) -0.0089 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -32.211 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,14) 169.8786 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 68.441 calculate D2E/DX2 analytically ! ! D47 D(12,5,6,1) -155.9666 calculate D2E/DX2 analytically ! ! D48 D(12,5,6,14) 46.1231 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,16) -55.3145 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 88.5141 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,14) -69.3962 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) -170.8338 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,15) 57.5326 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,17) -54.0249 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,20) -174.7836 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,15) -63.4035 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,17) -174.961 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,20) 64.2803 calculate D2E/DX2 analytically ! ! D59 D(14,6,16,15) 179.1863 calculate D2E/DX2 analytically ! ! D60 D(14,6,16,17) 67.6288 calculate D2E/DX2 analytically ! ! D61 D(14,6,16,20) -53.1299 calculate D2E/DX2 analytically ! ! D62 D(3,15,16,6) -0.008 calculate D2E/DX2 analytically ! ! D63 D(3,15,16,17) 106.7208 calculate D2E/DX2 analytically ! ! D64 D(3,15,16,20) -101.5456 calculate D2E/DX2 analytically ! ! D65 D(19,15,16,6) 101.5371 calculate D2E/DX2 analytically ! ! D66 D(19,15,16,17) -151.7341 calculate D2E/DX2 analytically ! ! D67 D(19,15,16,20) -0.0005 calculate D2E/DX2 analytically ! ! D68 D(21,15,16,6) -106.7286 calculate D2E/DX2 analytically ! ! D69 D(21,15,16,17) 0.0002 calculate D2E/DX2 analytically ! ! D70 D(21,15,16,20) 151.7338 calculate D2E/DX2 analytically ! ! D71 D(3,15,21,18) -111.6824 calculate D2E/DX2 analytically ! ! D72 D(3,15,21,22) 68.8978 calculate D2E/DX2 analytically ! ! D73 D(16,15,21,18) 0.3241 calculate D2E/DX2 analytically ! ! D74 D(16,15,21,22) -179.0957 calculate D2E/DX2 analytically ! ! D75 D(19,15,21,18) 153.9736 calculate D2E/DX2 analytically ! ! D76 D(19,15,21,22) -25.4462 calculate D2E/DX2 analytically ! ! D77 D(6,16,17,18) 111.6828 calculate D2E/DX2 analytically ! ! D78 D(6,16,17,23) -68.8991 calculate D2E/DX2 analytically ! ! D79 D(15,16,17,18) -0.3244 calculate D2E/DX2 analytically ! ! D80 D(15,16,17,23) 179.0937 calculate D2E/DX2 analytically ! ! D81 D(20,16,17,18) -153.9747 calculate D2E/DX2 analytically ! ! D82 D(20,16,17,23) 25.4435 calculate D2E/DX2 analytically ! ! D83 D(16,17,18,21) 0.5274 calculate D2E/DX2 analytically ! ! D84 D(23,17,18,21) -179.0121 calculate D2E/DX2 analytically ! ! D85 D(17,18,21,15) -0.5273 calculate D2E/DX2 analytically ! ! D86 D(17,18,21,22) 179.0135 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 1.597570 0.741986 -1.072499 2 6 0 1.679855 -0.652802 -1.064742 3 6 0 1.572533 -1.312127 0.157721 4 6 0 2.109063 -0.676773 1.394693 5 6 0 2.019238 0.843515 1.386284 6 6 0 1.412588 1.397625 0.142642 7 1 0 1.454574 -2.407849 0.183972 8 1 0 1.665796 -1.215640 -2.010471 9 1 0 1.518100 1.288761 -2.024395 10 1 0 1.583059 -1.086425 2.297663 11 1 0 3.189098 -0.981166 1.489607 12 1 0 1.447941 1.198283 2.284954 13 1 0 3.055838 1.273997 1.477299 14 1 0 1.166729 2.472131 0.156808 15 6 0 -0.484510 -0.777139 0.555402 16 6 0 -0.567537 0.628883 0.547431 17 6 0 -1.259115 1.017043 -0.713095 18 8 0 -1.572662 -0.147226 -1.442025 19 1 0 -0.451677 -1.415997 1.441561 20 1 0 -0.610717 1.277161 1.426276 21 6 0 -1.124750 -1.258179 -0.700186 22 8 0 -1.339019 -2.355454 -1.189947 23 8 0 -1.600729 2.075865 -1.215061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397234 0.000000 3 C 2.394462 1.393071 0.000000 4 C 2.891632 2.496721 1.490515 0.000000 5 C 2.496743 2.891656 2.521052 1.522963 0.000000 6 C 1.393072 2.394464 2.714511 2.521079 1.490540 7 H 3.394204 2.165694 1.102365 2.211520 3.512231 8 H 2.171807 1.100631 2.172341 3.475918 3.987855 9 H 1.100630 2.171812 3.395470 3.987822 3.475934 10 H 3.834225 3.391632 2.151837 1.122430 2.178423 11 H 3.473701 2.985020 2.120551 1.126117 2.169956 12 H 3.391620 3.834158 3.292841 2.178414 1.122430 13 H 2.985138 3.473882 3.260294 2.169957 1.126117 14 H 2.165692 3.394214 3.805954 3.512257 2.211509 15 C 3.048419 2.706437 2.162358 2.727839 3.096068 16 C 2.706410 3.048375 2.915356 3.096252 2.727846 17 C 2.892314 3.398467 3.768499 4.319306 3.896807 18 O 3.313250 3.313128 3.715971 4.677872 4.677889 19 H 3.895741 3.377492 2.399263 2.665715 3.348711 20 H 3.377399 3.895722 3.616660 3.349039 2.665767 21 C 3.398574 2.892264 2.830946 3.896678 4.319159 22 O 4.269834 3.468184 3.373704 4.624673 5.305493 23 O 3.468239 4.269713 4.840725 5.305694 4.624916 6 7 8 9 10 6 C 0.000000 7 H 3.805930 0.000000 8 H 3.395463 2.506304 0.000000 9 H 2.172334 4.306489 2.508792 0.000000 10 H 3.292974 2.496069 4.310865 4.932131 0.000000 11 H 3.260207 2.597822 3.824392 4.504777 1.800942 12 H 2.151857 4.173531 4.932055 4.310870 2.288736 13 H 2.120581 4.218143 4.505003 3.824489 2.900632 14 H 1.102365 4.888537 4.306487 2.506287 4.173716 15 C 2.915297 2.560708 3.376360 3.864421 2.721392 16 C 2.162340 3.666440 3.864312 3.376332 3.260469 17 C 2.831100 4.460798 3.901687 3.083223 4.644049 18 O 3.716108 4.113203 3.457203 3.457460 4.982563 19 H 3.616510 2.489798 4.054672 4.817530 2.231968 20 H 2.399165 4.403186 4.817448 4.054520 3.340436 21 C 3.768520 2.959120 3.083148 3.901935 4.043369 22 O 4.840737 3.113609 3.316828 4.705288 4.723600 23 O 3.373937 5.603201 4.704984 3.316874 5.698756 11 12 13 14 15 11 H 0.000000 12 H 2.900725 0.000000 13 H 2.259130 1.800937 0.000000 14 H 4.218008 2.496151 2.597682 0.000000 15 C 3.796020 3.260064 4.194177 3.666500 0.000000 16 C 4.194313 2.721278 3.796008 2.560826 1.408494 17 C 5.350826 4.043427 4.845893 2.959516 2.329847 18 O 5.653697 4.982451 5.653790 4.113583 2.360207 19 H 3.666965 3.339809 4.420408 4.403109 1.092930 20 H 4.420707 2.231955 3.666912 2.489742 2.234838 21 C 4.845742 4.643706 5.350764 4.461001 1.489230 22 O 5.438062 5.698345 6.293003 5.603401 2.503498 23 O 6.293101 4.723838 5.438329 3.114142 3.538378 16 17 18 19 20 16 C 0.000000 17 C 1.489253 0.000000 18 O 2.360203 1.408961 0.000000 19 H 2.234821 3.348758 3.343868 0.000000 20 H 1.092931 2.250554 3.343856 2.697893 0.000000 21 C 2.329815 2.279222 1.408959 2.250559 3.348735 22 O 3.538352 3.406979 2.234816 2.931687 4.535520 23 O 2.503522 1.220563 2.234823 4.535533 2.931674 21 22 23 21 C 0.000000 22 O 1.220569 0.000000 23 O 3.406978 4.439111 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846188 -0.698755 -1.436021 2 6 0 -0.846131 0.698478 -1.436101 3 6 0 -1.303456 1.357200 -0.296985 4 6 0 -2.401772 0.761513 0.515724 5 6 0 -2.401736 -0.761449 0.515918 6 6 0 -1.303486 -1.357311 -0.296797 7 1 0 -1.153238 2.444202 -0.191768 8 1 0 -0.349021 1.254187 -2.245705 9 1 0 -0.349168 -1.254605 -2.245582 10 1 0 -2.352696 1.144542 1.569636 11 1 0 -3.376310 1.129519 0.087953 12 1 0 -2.352495 -1.144194 1.569925 13 1 0 -3.376322 -1.129611 0.088393 14 1 0 -1.153464 -2.444336 -0.191531 15 6 0 0.277272 0.704227 1.026161 16 6 0 0.277358 -0.704267 1.026147 17 6 0 1.467086 -1.139566 0.243244 18 8 0 2.154947 0.000099 -0.218476 19 1 0 -0.142343 1.348881 1.802588 20 1 0 -0.142165 -1.349013 1.802550 21 6 0 1.466932 1.139657 0.243270 22 8 0 1.949374 2.219636 -0.057867 23 8 0 1.949673 -2.219475 -0.057886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578121 0.8580755 0.6509420 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6209404762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\ENDO\endotsbernyv2.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) = -0.515047995710E-01 A.U. after 2 cycles NFock= 1 Conv=0.75D-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=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150349 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150364 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083408 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140039 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140039 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083418 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861271 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847284 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847288 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909894 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900621 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909898 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900621 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861279 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206906 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206884 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678889 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.258661 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826732 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826735 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.678887 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265273 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265259 Mulliken charges: 1 1 C -0.150349 2 C -0.150364 3 C -0.083408 4 C -0.140039 5 C -0.140039 6 C -0.083418 7 H 0.138729 8 H 0.152716 9 H 0.152712 10 H 0.090106 11 H 0.099379 12 H 0.090102 13 H 0.099379 14 H 0.138721 15 C -0.206906 16 C -0.206884 17 C 0.321111 18 O -0.258661 19 H 0.173268 20 H 0.173265 21 C 0.321113 22 O -0.265273 23 O -0.265259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002363 2 C 0.002352 3 C 0.055321 4 C 0.049446 5 C 0.049441 6 C 0.055303 15 C -0.033638 16 C -0.033619 17 C 0.321111 18 O -0.258661 21 C 0.321113 22 O -0.265273 23 O -0.265259 APT charges: 1 1 C -0.188976 2 C -0.189008 3 C -0.066448 4 C -0.041914 5 C -0.041909 6 C -0.066487 7 H 0.098170 8 H 0.147451 9 H 0.147447 10 H 0.036090 11 H 0.050502 12 H 0.036082 13 H 0.050501 14 H 0.098162 15 C -0.150761 16 C -0.150682 17 C 1.115010 18 O -0.809762 19 H 0.116794 20 H 0.116783 21 C 1.115011 22 O -0.711028 23 O -0.711030 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041529 2 C -0.041557 3 C 0.031722 4 C 0.044678 5 C 0.044674 6 C 0.031676 15 C -0.033967 16 C -0.033899 17 C 1.115010 18 O -0.809762 21 C 1.115011 22 O -0.711028 23 O -0.711030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8574 Y= -0.0004 Z= 1.9277 Tot= 6.1665 N-N= 4.686209404762D+02 E-N=-8.394453534279D+02 KE=-4.711702796432D+01 Exact polarizability: 98.593 -0.001 121.593 0.852 0.000 82.627 Approx polarizability: 66.329 -0.001 116.027 0.819 0.000 72.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.4943 -1.2604 -0.8983 -0.3365 -0.0104 0.8269 Low frequencies --- 1.7145 62.4406 111.7489 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5127720 23.5699758 8.9851517 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.4943 62.4406 111.7489 Red. masses -- 6.7017 4.3328 6.8011 Frc consts -- 2.5682 0.0100 0.0500 IR Inten -- 71.5375 1.5330 3.4393 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 2 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 3 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 4 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 5 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 6 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 7 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 8 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 9 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 10 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 11 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 12 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.07 0.00 -0.06 13 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 14 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 15 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 16 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 17 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 18 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 19 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 20 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 21 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 22 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 23 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 4 5 6 A A A Frequencies -- 113.6066 166.3706 188.0382 Red. masses -- 7.1825 15.5194 2.2254 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2328 0.9923 0.4172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 2 6 0.07 0.08 0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 3 6 0.11 0.07 0.06 -0.02 0.00 -0.01 0.09 -0.05 0.03 4 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 5 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 6 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.03 7 1 0.24 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 8 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 9 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 10 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 11 1 0.07 0.16 -0.12 -0.01 0.00 0.04 0.11 0.24 0.37 12 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 13 1 -0.07 0.16 0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 14 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 15 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 16 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 17 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 18 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 19 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 20 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 21 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 22 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 23 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 7 8 9 A A A Frequencies -- 221.7895 241.4295 340.3472 Red. masses -- 4.0734 3.2215 3.0427 Frc consts -- 0.1181 0.1106 0.2077 IR Inten -- 4.6952 0.6168 0.4185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 0.15 0.00 0.05 2 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 0.15 0.00 0.05 3 6 0.10 0.00 -0.09 0.16 -0.08 0.15 -0.08 0.03 -0.07 4 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 0.07 0.00 0.11 5 6 0.22 0.00 0.07 0.02 -0.07 0.06 0.07 0.00 0.11 6 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 -0.08 -0.03 -0.07 7 1 0.14 0.00 -0.11 0.16 -0.08 0.20 -0.21 0.06 -0.15 8 1 -0.24 0.00 -0.26 0.23 0.00 0.17 0.31 0.00 0.14 9 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 10 1 0.36 0.00 0.06 -0.28 0.01 -0.08 0.28 -0.01 0.11 11 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 -0.03 0.00 0.33 12 1 0.36 0.00 0.06 0.28 0.01 0.08 0.28 0.01 0.11 13 1 0.15 0.01 0.22 -0.09 -0.13 0.35 -0.03 0.00 0.33 14 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 -0.21 -0.06 -0.15 15 6 -0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 -0.14 16 6 -0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 -0.14 17 6 -0.05 0.00 0.05 -0.03 0.05 0.02 -0.04 0.00 -0.06 18 8 -0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 0.03 19 1 -0.04 0.01 0.05 0.08 0.06 0.05 -0.07 0.00 -0.13 20 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 -0.07 0.00 -0.13 21 6 -0.05 0.00 0.05 0.03 0.05 -0.02 -0.04 0.00 -0.06 22 8 -0.10 0.02 0.05 0.05 0.03 -0.04 -0.03 0.02 0.04 23 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 -0.03 -0.02 0.04 10 11 12 A A A Frequencies -- 392.2931 447.5183 492.3846 Red. masses -- 10.8463 7.7062 2.1133 Frc consts -- 0.9835 0.9093 0.3019 IR Inten -- 18.4981 0.2206 0.3115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 -0.03 -0.02 0.00 0.17 0.01 0.08 2 6 -0.04 0.00 0.03 0.03 -0.02 0.00 -0.17 0.01 -0.08 3 6 0.03 -0.01 0.06 -0.06 0.00 -0.07 0.09 -0.03 0.06 4 6 -0.05 0.00 -0.05 0.00 -0.04 -0.03 0.01 0.01 -0.01 5 6 -0.05 0.00 -0.05 0.00 -0.04 0.03 -0.01 0.01 0.01 6 6 0.03 0.01 0.06 0.06 0.00 0.07 -0.09 -0.03 -0.06 7 1 0.10 -0.02 0.12 -0.02 -0.02 -0.02 0.13 -0.03 0.06 8 1 -0.07 0.00 0.01 0.10 -0.06 0.02 -0.53 0.06 -0.26 9 1 -0.07 0.00 0.01 -0.10 -0.06 -0.02 0.53 0.06 0.26 10 1 -0.17 0.01 -0.05 0.03 -0.01 -0.04 -0.14 0.04 -0.02 11 1 0.01 0.00 -0.18 -0.02 -0.08 -0.01 0.09 0.01 -0.19 12 1 -0.17 -0.01 -0.05 -0.03 -0.01 0.04 0.14 0.04 0.02 13 1 0.01 0.00 -0.18 0.02 -0.08 0.01 -0.09 0.01 0.19 14 1 0.10 0.02 0.12 0.02 -0.02 0.02 -0.13 -0.03 -0.06 15 6 0.17 -0.02 -0.10 0.20 -0.02 0.32 0.00 -0.01 0.02 16 6 0.17 0.02 -0.10 -0.20 -0.02 -0.32 0.00 -0.01 -0.02 17 6 0.14 0.01 -0.11 -0.13 0.08 -0.29 0.00 0.01 -0.02 18 8 0.25 0.00 -0.15 0.00 0.07 0.00 0.00 0.01 0.00 19 1 0.20 0.01 -0.11 0.09 -0.18 0.37 0.03 -0.05 0.07 20 1 0.20 -0.01 -0.11 -0.09 -0.18 -0.37 -0.03 -0.05 -0.07 21 6 0.14 -0.01 -0.11 0.13 0.08 0.29 0.00 0.01 0.02 22 8 -0.32 0.28 0.22 0.03 -0.01 -0.16 0.01 0.00 -0.02 23 8 -0.32 -0.28 0.22 -0.03 -0.01 0.16 -0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6608 583.2043 600.5875 Red. masses -- 6.4138 5.5390 5.4332 Frc consts -- 1.1417 1.1100 1.1547 IR Inten -- 11.8669 0.8283 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 2 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 3 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 0.05 0.31 0.02 4 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 5 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 6 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 7 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 0.07 0.30 0.00 8 1 0.05 -0.02 0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 9 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 10 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 11 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 12 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 13 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 14 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 15 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 16 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 17 6 0.23 0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 18 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 19 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 20 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 21 6 -0.23 0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 22 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 23 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 16 17 18 A A A Frequencies -- 677.8636 698.3423 732.3156 Red. masses -- 7.2717 12.1325 5.9016 Frc consts -- 1.9687 3.4861 1.8647 IR Inten -- 6.6299 1.3974 5.9387 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.05 0.00 0.00 -0.01 0.01 0.00 0.01 2 6 0.01 0.01 -0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 3 6 0.03 -0.11 0.02 0.00 -0.02 0.00 -0.03 -0.01 -0.02 4 6 -0.02 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 5 6 -0.02 0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.02 6 6 0.03 0.11 0.02 0.00 0.02 0.00 0.03 -0.01 0.02 7 1 0.21 -0.15 0.18 0.00 -0.02 0.02 0.15 -0.05 0.12 8 1 0.02 0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 9 1 0.02 -0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 0.01 10 1 -0.03 0.04 0.00 -0.01 0.00 0.00 0.02 0.03 -0.03 11 1 0.02 0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 12 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 0.03 13 1 0.02 -0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 0.01 14 1 0.21 0.15 0.18 0.00 0.02 0.02 -0.15 -0.05 -0.12 15 6 0.05 -0.03 0.11 0.11 0.03 -0.04 0.22 -0.17 0.11 16 6 0.05 0.03 0.11 0.11 -0.03 -0.04 -0.22 -0.17 -0.11 17 6 -0.26 0.04 -0.36 -0.06 -0.39 -0.06 0.09 0.05 0.31 18 8 0.13 0.00 0.18 -0.33 0.00 0.26 0.00 0.02 0.00 19 1 0.31 0.09 0.15 -0.01 -0.25 0.13 0.41 -0.19 0.20 20 1 0.31 -0.09 0.15 -0.01 0.25 0.13 -0.41 -0.19 -0.20 21 6 -0.26 -0.04 -0.36 -0.06 0.39 -0.06 -0.09 0.05 -0.31 22 8 0.05 -0.06 0.09 0.13 0.37 -0.06 0.09 0.10 0.03 23 8 0.05 0.06 0.09 0.13 -0.37 -0.06 -0.09 0.10 -0.03 19 20 21 A A A Frequencies -- 773.3498 800.3273 801.8421 Red. masses -- 6.3594 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2943 0.9345 62.5529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 2 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 3 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 5 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 6 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 7 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 8 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 0.40 -0.06 0.22 9 1 0.04 -0.03 0.01 0.12 -0.02 0.07 0.40 0.06 0.22 10 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 11 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 12 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 13 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 14 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 15 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 16 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 17 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 19 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 20 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 21 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 22 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6913 895.8477 974.0107 Red. masses -- 1.5253 1.1396 1.5957 Frc consts -- 0.6954 0.5388 0.8919 IR Inten -- 1.6591 15.7426 0.1919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.08 0.05 -0.01 0.04 -0.10 0.04 0.03 2 6 0.01 -0.04 0.08 0.05 0.01 0.04 0.10 0.04 -0.03 3 6 0.02 0.08 0.02 0.02 -0.02 0.01 0.01 -0.08 0.01 4 6 0.07 -0.02 0.01 -0.02 0.00 -0.01 -0.07 0.03 -0.01 5 6 -0.07 -0.02 -0.01 -0.02 0.00 -0.01 0.07 0.03 0.01 6 6 -0.02 0.08 -0.02 0.02 0.02 0.01 -0.01 -0.08 -0.01 7 1 -0.45 0.18 -0.37 0.21 -0.06 0.19 -0.32 -0.01 -0.14 8 1 -0.17 -0.01 -0.01 -0.35 0.05 -0.18 -0.22 0.05 -0.21 9 1 0.17 -0.01 0.01 -0.35 -0.05 -0.18 0.22 0.05 0.21 10 1 -0.12 -0.02 0.01 0.06 -0.09 0.03 0.09 0.07 -0.02 11 1 0.15 -0.02 -0.19 -0.01 0.11 0.09 -0.12 0.03 0.14 12 1 0.12 -0.02 -0.01 0.06 0.09 0.03 -0.09 0.07 0.02 13 1 -0.15 -0.02 0.20 -0.01 -0.11 0.09 0.12 0.03 -0.14 14 1 0.45 0.18 0.37 0.21 0.06 0.19 0.32 -0.01 0.14 15 6 0.01 -0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 -0.01 16 6 -0.01 -0.04 0.00 0.00 0.02 -0.02 0.05 0.00 0.01 17 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 19 1 -0.01 -0.06 0.00 -0.35 0.09 -0.31 0.30 -0.15 0.31 20 1 0.02 -0.06 0.01 -0.35 -0.09 -0.31 -0.30 -0.15 -0.31 21 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 22 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7684 982.9071 995.1656 Red. masses -- 1.3121 1.4262 1.8997 Frc consts -- 0.7436 0.8118 1.1085 IR Inten -- 1.7847 6.1693 0.0646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 2 6 -0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 3 6 0.06 -0.04 0.05 0.02 -0.02 0.01 0.00 0.12 0.00 4 6 0.01 -0.03 -0.03 0.02 0.01 0.01 0.00 -0.04 -0.08 5 6 0.01 0.03 -0.03 -0.02 0.01 -0.01 0.00 -0.04 0.08 6 6 0.06 0.04 0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 7 1 -0.38 0.05 -0.23 -0.20 0.03 -0.14 0.26 0.06 0.14 8 1 0.19 -0.01 0.14 0.49 -0.03 0.26 -0.10 -0.08 0.02 9 1 0.19 0.01 0.15 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 10 1 0.05 -0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 11 1 0.07 0.16 0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 12 1 0.05 0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 13 1 0.07 -0.16 0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 14 1 -0.38 -0.05 -0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 15 6 0.01 0.00 0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 16 6 0.01 0.00 0.03 0.03 0.00 0.02 0.06 0.01 0.04 17 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 -0.24 0.18 -0.27 0.22 -0.11 0.22 0.33 -0.15 0.31 20 1 -0.24 -0.18 -0.27 -0.22 -0.11 -0.22 -0.33 -0.15 -0.31 21 6 -0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 22 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7423 1060.3984 1071.3708 Red. masses -- 2.1777 1.6520 1.9840 Frc consts -- 1.4383 1.0945 1.3417 IR Inten -- 1.7667 2.3209 7.1310 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 2 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 3 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 4 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 5 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.02 0.00 -0.04 6 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 7 1 0.25 0.09 -0.45 0.22 -0.01 0.08 0.04 -0.03 0.04 8 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 9 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 10 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 11 1 -0.08 0.17 0.08 0.11 -0.07 -0.20 0.09 0.00 -0.15 12 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 13 1 -0.08 -0.17 0.08 -0.11 -0.08 0.20 -0.09 0.00 0.15 14 1 0.25 -0.09 -0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 15 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 16 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 17 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 18 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 19 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 20 1 -0.05 -0.20 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 21 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 22 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 23 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0535 1099.5284 1099.7081 Red. masses -- 1.6029 2.3236 1.7799 Frc consts -- 1.1304 1.6551 1.2683 IR Inten -- 5.1892 7.7810 13.9593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 0.03 4 6 0.03 -0.03 -0.02 -0.01 0.02 0.00 -0.10 -0.01 0.02 5 6 0.03 0.03 -0.02 -0.01 -0.02 0.01 0.10 -0.01 -0.02 6 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 7 1 0.03 -0.03 0.16 0.03 0.00 -0.05 -0.05 0.11 -0.16 8 1 -0.02 0.03 0.01 -0.01 -0.01 0.00 0.14 -0.34 -0.19 9 1 -0.02 -0.03 0.01 0.00 0.02 -0.01 -0.14 -0.34 0.19 10 1 0.06 0.05 -0.05 0.01 0.03 -0.01 -0.08 -0.25 0.10 11 1 -0.05 -0.19 0.01 0.01 0.03 -0.03 -0.23 -0.18 0.22 12 1 0.06 -0.05 -0.05 0.01 -0.03 0.00 0.08 -0.25 -0.10 13 1 -0.05 0.19 0.01 0.01 -0.03 -0.03 0.23 -0.18 -0.22 14 1 0.03 0.03 0.16 0.03 0.00 -0.05 0.05 0.11 0.16 15 6 -0.11 0.03 0.07 0.12 0.01 -0.10 0.04 -0.02 0.01 16 6 -0.11 -0.03 0.06 0.12 -0.01 -0.10 -0.04 -0.02 -0.01 17 6 0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 -0.01 0.00 18 8 0.03 0.00 -0.02 -0.16 0.00 0.10 0.00 0.06 0.00 19 1 0.27 0.55 -0.16 0.43 0.42 -0.28 -0.01 0.12 -0.14 20 1 0.27 -0.55 -0.16 0.43 -0.43 -0.28 0.02 0.12 0.14 21 6 0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 22 8 0.02 0.06 -0.02 -0.04 -0.06 0.02 0.00 -0.02 0.00 23 8 0.02 -0.06 -0.02 -0.04 0.06 0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4612 1170.7358 1182.0123 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0061 IR Inten -- 1.6749 1.5637 0.7488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 2 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 3 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 4 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 5 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 6 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 7 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 8 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 9 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 10 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 11 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 12 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 13 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 14 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 15 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 20 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5371 1204.0979 1208.9344 Red. masses -- 1.4138 1.1487 3.0739 Frc consts -- 1.2026 0.9812 2.6470 IR Inten -- 1.1221 32.8867 234.2623 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 4 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 5 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 6 6 0.03 -0.08 0.02 0.01 0.01 -0.02 0.02 0.00 0.00 7 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.18 0.00 0.31 8 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 9 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 10 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 11 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 12 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 13 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 14 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.18 0.00 -0.31 15 6 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 16 6 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.05 -0.02 17 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 18 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 19 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 20 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 21 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4188 1306.5248 1335.6736 Red. masses -- 1.1164 2.8466 1.3215 Frc consts -- 1.0121 2.8629 1.3891 IR Inten -- 2.6945 10.9662 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 2 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 3 6 0.00 -0.02 -0.01 0.02 0.00 0.00 0.05 0.02 -0.06 4 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 5 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 6 6 0.00 0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 7 1 -0.17 -0.01 0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 8 1 -0.02 0.04 0.04 -0.01 0.08 0.05 -0.07 0.39 0.22 9 1 -0.02 -0.04 0.03 0.01 0.08 -0.05 0.07 0.39 -0.22 10 1 0.25 0.39 -0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 11 1 0.19 0.35 -0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 12 1 0.25 -0.39 -0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 13 1 0.19 -0.35 -0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 14 1 -0.17 0.01 0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 15 6 -0.02 -0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 16 6 -0.02 0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 17 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 1 0.03 0.00 0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 20 1 0.03 0.00 0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 21 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4323 1391.4780 1403.8564 Red. masses -- 1.1132 8.0440 1.4321 Frc consts -- 1.2698 9.1765 1.6629 IR Inten -- 2.6569 207.6218 10.5603 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 2 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 3 6 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 4 6 0.03 -0.05 -0.02 0.02 0.00 -0.01 -0.08 -0.08 0.05 5 6 -0.03 -0.05 0.02 0.02 -0.01 -0.01 -0.08 0.08 0.05 6 6 -0.01 0.02 0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 7 1 0.02 0.01 -0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 8 1 -0.01 0.04 0.03 0.00 -0.01 0.01 0.01 0.04 0.00 9 1 0.01 0.04 -0.03 0.00 0.01 0.01 0.01 -0.04 0.00 10 1 -0.44 0.24 -0.08 -0.17 0.06 -0.02 0.48 -0.12 0.03 11 1 -0.07 0.25 0.41 -0.02 0.09 0.15 0.11 -0.17 -0.42 12 1 0.44 0.24 0.08 -0.14 -0.05 -0.01 0.48 0.12 0.03 13 1 0.07 0.25 -0.41 -0.02 -0.07 0.13 0.11 0.17 -0.42 14 1 -0.02 0.01 0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 15 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 16 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 18 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 19 1 0.03 0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 20 1 -0.03 0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 21 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2431 1441.4079 1480.0217 Red. masses -- 2.1045 2.3168 5.6582 Frc consts -- 2.4590 2.8360 7.3023 IR Inten -- 1.5134 3.1199 98.1836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 2 6 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 3 6 -0.03 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 4 6 0.03 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 5 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 6 6 -0.03 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 7 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 8 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 9 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 10 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 11 1 -0.05 -0.34 -0.24 -0.17 -0.30 0.19 0.13 0.16 -0.09 12 1 0.21 0.38 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 13 1 -0.05 0.34 -0.24 0.17 -0.30 -0.19 0.13 -0.16 -0.09 14 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 17 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 20 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 21 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1544.9541 1672.4757 1695.3238 Red. masses -- 4.5392 9.5410 8.4341 Frc consts -- 6.3836 15.7240 14.2821 IR Inten -- 2.7978 13.5447 18.2364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.24 0.11 0.07 0.43 -0.17 -0.14 -0.19 0.31 2 6 -0.05 -0.24 0.11 0.07 -0.43 -0.17 0.14 -0.19 -0.31 3 6 0.15 -0.01 -0.23 -0.12 0.13 0.17 -0.21 0.13 0.34 4 6 -0.06 -0.03 0.06 0.03 -0.01 -0.01 0.07 0.01 -0.06 5 6 -0.06 0.03 0.06 0.03 0.01 -0.01 -0.07 0.01 0.06 6 6 0.15 0.01 -0.23 -0.12 -0.13 0.17 0.21 0.13 -0.34 7 1 -0.19 -0.05 0.34 -0.04 0.10 0.12 0.11 0.15 -0.08 8 1 -0.13 0.15 0.32 0.02 -0.02 0.06 0.04 0.30 0.00 9 1 -0.13 -0.15 0.32 0.02 0.02 0.06 -0.04 0.30 0.00 10 1 -0.10 -0.13 0.07 0.10 0.08 -0.03 0.14 0.05 -0.04 11 1 -0.05 -0.09 0.01 0.07 0.09 -0.06 0.03 0.01 -0.04 12 1 -0.10 0.13 0.07 0.10 -0.08 -0.03 -0.14 0.05 0.04 13 1 -0.05 0.09 0.01 0.07 -0.09 -0.06 -0.03 0.01 0.04 14 1 -0.19 0.05 0.34 -0.04 -0.10 0.12 -0.11 0.15 0.08 15 6 0.01 0.06 0.00 0.01 -0.33 0.03 0.02 -0.01 0.00 16 6 0.01 -0.06 0.00 0.01 0.33 0.03 -0.02 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 1 -0.01 0.01 0.04 0.04 -0.05 -0.21 -0.05 0.01 -0.04 20 1 -0.01 -0.01 0.04 0.04 0.05 -0.21 0.05 0.01 0.04 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3569 2175.7855 2985.5553 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1670 35.9184 5.7043 IR Inten -- 616.7672 199.8132 0.5081 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 -0.04 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.19 0.20 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 -0.19 -0.20 14 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 15 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 16 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 17 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 18 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 20 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 21 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 22 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 23 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0731 3078.3867 3079.2765 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2919 6.3392 2.0289 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 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 5 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 0.14 0.36 0.04 0.19 0.55 0.04 0.18 0.53 11 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.18 12 1 0.00 -0.14 0.36 0.04 -0.19 0.55 -0.04 0.18 -0.53 13 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 0.36 0.13 0.18 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 -- 3164.4650 3165.4325 3179.5193 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6909 10.4952 46.0247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 2 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.04 3 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 7 1 0.09 0.68 0.07 0.09 0.67 0.07 -0.02 -0.16 -0.02 8 1 -0.07 -0.08 0.12 -0.08 -0.10 0.14 -0.31 -0.35 0.51 9 1 0.07 -0.08 -0.12 -0.08 0.10 0.14 0.31 -0.35 -0.51 10 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.09 0.68 -0.07 0.09 -0.67 0.07 0.02 -0.16 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 21 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 -- 3189.8895 3220.1665 3226.9765 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8736 52.8070 86.2429 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 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 8 1 -0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 9 1 -0.30 0.34 0.50 0.00 0.00 0.00 -0.01 0.01 0.02 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.02 0.04 0.04 16 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.02 0.02 -0.27 0.42 0.50 0.27 -0.42 -0.50 20 1 -0.01 -0.02 0.02 0.28 0.42 -0.50 0.27 0.42 -0.50 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 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 -- 1434.825772103.242812772.50700 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25781 0.85808 0.65094 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.5 (Joules/Mol) 116.08855 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.84 160.78 163.45 239.37 270.54 (Kelvin) 319.11 347.36 489.68 564.42 643.88 708.43 790.84 839.10 864.11 975.29 1004.76 1053.64 1112.68 1151.49 1153.67 1265.68 1288.92 1401.38 1411.11 1414.18 1431.82 1523.29 1525.67 1541.46 1574.10 1581.97 1582.23 1676.84 1684.43 1700.65 1728.74 1732.43 1739.38 1784.68 1879.80 1921.73 2001.96 2002.02 2019.83 2026.15 2073.86 2129.42 2222.84 2406.32 2439.19 3020.50 3130.47 4295.54 4327.94 4429.11 4430.39 4552.95 4554.35 4574.61 4589.53 4633.10 4642.89 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340038D-68 -68.468472 -157.654483 Total V=0 0.421626D+17 16.624927 38.280309 Vib (Bot) 0.351629D-82 -82.453915 -189.857155 Vib (Bot) 1 0.330623D+01 0.519333 1.195809 Vib (Bot) 2 0.183210D+01 0.262949 0.605462 Vib (Bot) 3 0.180141D+01 0.255613 0.588571 Vib (Bot) 4 0.121273D+01 0.083763 0.192872 Vib (Bot) 5 0.106512D+01 0.027397 0.063083 Vib (Bot) 6 0.891182D+00 -0.050033 -0.115206 Vib (Bot) 7 0.811636D+00 -0.090639 -0.208704 Vib (Bot) 8 0.545456D+00 -0.263241 -0.606134 Vib (Bot) 9 0.456893D+00 -0.340185 -0.783306 Vib (Bot) 10 0.383967D+00 -0.415706 -0.957199 Vib (Bot) 11 0.336039D+00 -0.473610 -1.090527 Vib (Bot) 12 0.285601D+00 -0.544240 -1.253160 Vib (Bot) 13 0.260445D+00 -0.584283 -1.345362 Vib (Bot) 14 0.248473D+00 -0.604722 -1.392423 Vib (V=0) 0.435998D+03 2.639484 6.077637 Vib (V=0) 1 0.384383D+01 0.584764 1.346468 Vib (V=0) 2 0.239910D+01 0.380049 0.875094 Vib (V=0) 3 0.236952D+01 0.374660 0.862685 Vib (V=0) 4 0.181176D+01 0.258100 0.594298 Vib (V=0) 5 0.167664D+01 0.224439 0.516789 Vib (V=0) 6 0.152186D+01 0.182376 0.419936 Vib (V=0) 7 0.145329D+01 0.162351 0.373827 Vib (V=0) 8 0.123995D+01 0.093403 0.215069 Vib (V=0) 9 0.117731D+01 0.070891 0.163234 Vib (V=0) 10 0.113042D+01 0.053240 0.122590 Vib (V=0) 11 0.110243D+01 0.042351 0.097517 Vib (V=0) 12 0.107582D+01 0.031739 0.073083 Vib (V=0) 13 0.106377D+01 0.026846 0.061815 Vib (V=0) 14 0.105834D+01 0.024623 0.056697 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103544D+07 6.015127 13.850342 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005356 -0.000001655 0.000005638 2 6 -0.000001782 0.000001911 0.000003839 3 6 -0.000017227 0.000002686 -0.000017101 4 6 0.000003557 -0.000001118 0.000007487 5 6 -0.000003462 0.000006189 -0.000001444 6 6 0.000002164 -0.000010033 -0.000005047 7 1 0.000005497 -0.000000625 0.000001141 8 1 0.000001249 -0.000000185 0.000000362 9 1 0.000000669 -0.000000359 -0.000000683 10 1 0.000000216 0.000001819 0.000001063 11 1 0.000000995 0.000000362 0.000001996 12 1 -0.000000518 -0.000000240 0.000000146 13 1 0.000000061 -0.000000593 0.000000008 14 1 -0.000002069 -0.000001215 0.000001385 15 6 0.000006795 -0.000001700 -0.000009183 16 6 0.000007966 0.000018096 -0.000012595 17 6 0.000008579 -0.000012912 0.000013933 18 8 0.000003955 0.000003466 0.000007947 19 1 -0.000003914 -0.000000134 -0.000000797 20 1 -0.000006306 -0.000002562 0.000001206 21 6 -0.000000771 -0.000006481 -0.000000600 22 8 0.000000473 -0.000003530 0.000001885 23 8 -0.000000770 0.000008811 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018096 RMS 0.000005894 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019103 RMS 0.000002741 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 --- -0.06637 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02375 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04969 0.05169 Eigenvalues --- 0.05805 0.07199 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10411 0.11071 0.11131 0.11741 Eigenvalues --- 0.13289 0.14512 0.16723 0.17271 0.25172 Eigenvalues --- 0.30784 0.31501 0.31748 0.32144 0.33623 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36199 Eigenvalues --- 0.37232 0.37826 0.38936 0.39522 0.40344 Eigenvalues --- 0.40586 0.44244 0.49744 0.53866 0.60798 Eigenvalues --- 0.67285 1.17463 1.18357 Eigenvectors required to have negative eigenvalues: R16 R8 R17 D70 D66 1 -0.57045 -0.57038 0.14525 -0.13514 0.13511 R1 R2 R4 D11 D5 1 -0.12684 0.12597 0.12596 -0.11273 0.11272 Angle between quadratic step and forces= 80.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64039 0.00000 0.00000 0.00002 0.00002 2.64040 R2 2.63252 0.00000 0.00000 -0.00004 -0.00004 2.63249 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.63252 -0.00001 0.00000 -0.00003 -0.00003 2.63249 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.81667 0.00001 0.00000 0.00003 0.00003 2.81670 R7 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R8 4.08626 -0.00001 0.00000 0.00006 0.00006 4.08632 R9 2.87798 0.00000 0.00000 0.00001 0.00001 2.87799 R10 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R11 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R12 2.81671 0.00000 0.00000 -0.00002 -0.00002 2.81670 R13 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R14 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R15 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R16 4.08623 -0.00001 0.00000 0.00009 0.00009 4.08632 R17 2.66167 0.00000 0.00000 -0.00001 -0.00001 2.66166 R18 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R19 2.81424 -0.00001 0.00000 0.00000 0.00000 2.81424 R20 2.81428 -0.00002 0.00000 -0.00005 -0.00005 2.81424 R21 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R22 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R23 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R24 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06326 0.00000 0.00000 0.00001 0.00001 2.06326 A2 2.10014 0.00000 0.00000 -0.00002 -0.00002 2.10013 A3 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A4 2.06326 0.00000 0.00000 0.00001 0.00001 2.06326 A5 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A6 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A7 2.09299 0.00000 0.00000 0.00004 0.00004 2.09302 A8 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A9 1.68865 0.00000 0.00000 -0.00004 -0.00004 1.68861 A10 2.02913 0.00000 0.00000 -0.00006 -0.00006 2.02907 A11 1.65524 0.00000 0.00000 -0.00004 -0.00004 1.65520 A12 1.71100 0.00000 0.00000 0.00010 0.00010 1.71110 A13 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A14 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A15 1.87545 0.00000 0.00000 0.00002 0.00002 1.87546 A16 1.91891 0.00000 0.00000 -0.00002 -0.00002 1.91890 A17 1.90378 0.00000 0.00000 0.00000 0.00000 1.90377 A18 1.85771 0.00000 0.00000 -0.00001 -0.00001 1.85771 A19 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A20 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A21 1.90378 0.00000 0.00000 0.00000 0.00000 1.90377 A22 1.92130 0.00000 0.00000 0.00001 0.00001 1.92130 A23 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A24 1.85770 0.00000 0.00000 0.00000 0.00000 1.85771 A25 2.09299 0.00000 0.00000 0.00004 0.00004 2.09302 A26 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A27 1.68864 0.00000 0.00000 -0.00003 -0.00003 1.68861 A28 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A29 1.65525 0.00000 0.00000 -0.00004 -0.00004 1.65520 A30 1.71115 0.00000 0.00000 -0.00005 -0.00005 1.71110 A31 1.87760 0.00000 0.00000 -0.00002 -0.00002 1.87757 A32 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A33 1.74569 0.00000 0.00000 0.00003 0.00003 1.74572 A34 2.20169 0.00000 0.00000 0.00001 0.00001 2.20170 A35 1.86746 0.00000 0.00000 0.00001 0.00001 1.86748 A36 2.10332 0.00000 0.00000 -0.00003 -0.00003 2.10329 A37 1.87755 0.00000 0.00000 0.00002 0.00002 1.87757 A38 1.74583 0.00000 0.00000 -0.00011 -0.00011 1.74572 A39 1.54663 0.00000 0.00000 0.00008 0.00008 1.54671 A40 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A41 2.20172 0.00000 0.00000 -0.00002 -0.00002 2.20170 A42 2.10327 0.00000 0.00000 0.00001 0.00001 2.10329 A43 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A44 2.35205 0.00000 0.00000 -0.00001 -0.00001 2.35203 A45 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A46 1.88432 0.00000 0.00000 0.00001 0.00001 1.88433 A47 1.90275 -0.00001 0.00000 -0.00003 -0.00003 1.90272 A48 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A49 2.02837 0.00001 0.00000 0.00003 0.00003 2.02839 D1 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D2 2.97265 0.00000 0.00000 0.00008 0.00008 2.97273 D3 -2.97277 0.00000 0.00000 0.00004 0.00004 -2.97273 D4 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D5 0.58787 0.00000 0.00000 -0.00009 -0.00009 0.58778 D6 -2.95361 0.00000 0.00000 0.00004 0.00004 -2.95357 D7 -1.14983 0.00000 0.00000 -0.00003 -0.00003 -1.14986 D8 -2.72332 0.00000 0.00000 -0.00006 -0.00006 -2.72339 D9 0.01838 0.00000 0.00000 0.00007 0.00007 0.01845 D10 1.82216 0.00000 0.00000 0.00000 0.00000 1.82216 D11 -0.58784 0.00000 0.00000 0.00007 0.00007 -0.58778 D12 2.95347 0.00000 0.00000 0.00010 0.00010 2.95357 D13 1.14985 0.00000 0.00000 0.00001 0.00001 1.14986 D14 2.72333 0.00000 0.00000 0.00005 0.00005 2.72339 D15 -0.01854 0.00000 0.00000 0.00009 0.00009 -0.01845 D16 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D17 0.56238 0.00000 0.00000 -0.00017 -0.00017 0.56220 D18 2.72233 0.00000 0.00000 -0.00019 -0.00019 2.72214 D19 -1.54466 0.00000 0.00000 -0.00018 -0.00018 -1.54484 D20 -2.96461 0.00000 0.00000 -0.00019 -0.00019 -2.96480 D21 -0.80465 0.00000 0.00000 -0.00021 -0.00021 -0.80486 D22 1.21154 0.00000 0.00000 -0.00020 -0.00020 1.21134 D23 -1.19434 0.00000 0.00000 -0.00011 -0.00011 -1.19446 D24 0.96561 0.00000 0.00000 -0.00013 -0.00013 0.96548 D25 2.98181 0.00000 0.00000 -0.00012 -0.00012 2.98168 D26 -1.00389 0.00000 0.00000 -0.00013 -0.00013 -1.00402 D27 3.05078 0.00000 0.00000 -0.00013 -0.00013 3.05064 D28 0.94309 0.00000 0.00000 -0.00011 -0.00011 0.94299 D29 1.10684 0.00000 0.00000 -0.00010 -0.00010 1.10674 D30 -1.12167 0.00000 0.00000 -0.00011 -0.00011 -1.12178 D31 3.05383 0.00000 0.00000 -0.00008 -0.00008 3.05374 D32 -3.12713 0.00000 0.00000 -0.00015 -0.00015 -3.12728 D33 0.92755 0.00000 0.00000 -0.00016 -0.00016 0.92739 D34 -1.18014 0.00000 0.00000 -0.00013 -0.00013 -1.18027 D35 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D36 2.16111 0.00000 0.00000 0.00013 0.00013 2.16125 D37 -2.09117 0.00000 0.00000 0.00013 0.00013 -2.09103 D38 -2.16139 0.00000 0.00000 0.00014 0.00014 -2.16125 D39 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D40 2.03077 0.00000 0.00000 0.00014 0.00014 2.03091 D41 2.09088 0.00000 0.00000 0.00015 0.00015 2.09103 D42 -2.03106 0.00000 0.00000 0.00016 0.00016 -2.03091 D43 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D44 -0.56219 0.00000 0.00000 -0.00002 -0.00002 -0.56220 D45 2.96494 0.00000 0.00000 -0.00015 -0.00015 2.96480 D46 1.19452 0.00000 0.00000 -0.00006 -0.00006 1.19446 D47 -2.72213 0.00000 0.00000 -0.00001 -0.00001 -2.72214 D48 0.80500 0.00000 0.00000 -0.00014 -0.00014 0.80486 D49 -0.96542 0.00000 0.00000 -0.00006 -0.00006 -0.96548 D50 1.54486 0.00000 0.00000 -0.00002 -0.00002 1.54484 D51 -1.21119 0.00000 0.00000 -0.00015 -0.00015 -1.21134 D52 -2.98161 0.00000 0.00000 -0.00007 -0.00007 -2.98168 D53 1.00413 0.00000 0.00000 -0.00011 -0.00011 1.00402 D54 -0.94291 0.00000 0.00000 -0.00007 -0.00007 -0.94299 D55 -3.05055 0.00000 0.00000 -0.00010 -0.00010 -3.05064 D56 -1.10660 0.00000 0.00000 -0.00014 -0.00014 -1.10674 D57 -3.05365 0.00000 0.00000 -0.00010 -0.00010 -3.05374 D58 1.12190 0.00000 0.00000 -0.00012 -0.00012 1.12178 D59 3.12739 0.00000 0.00000 -0.00011 -0.00011 3.12728 D60 1.18034 0.00000 0.00000 -0.00007 -0.00007 1.18027 D61 -0.92729 0.00000 0.00000 -0.00010 -0.00010 -0.92739 D62 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D63 1.86263 0.00000 0.00000 0.00003 0.00003 1.86265 D64 -1.77230 0.00000 0.00000 0.00002 0.00002 -1.77228 D65 1.77216 0.00000 0.00000 0.00013 0.00013 1.77228 D66 -2.64826 0.00000 0.00000 0.00001 0.00001 -2.64825 D67 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D68 -1.86277 0.00000 0.00000 0.00011 0.00011 -1.86265 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.64826 0.00000 0.00000 -0.00001 -0.00001 2.64825 D71 -1.94923 0.00000 0.00000 0.00001 0.00001 -1.94921 D72 1.20249 0.00000 0.00000 0.00004 0.00004 1.20254 D73 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D74 -3.12581 0.00000 0.00000 0.00003 0.00003 -3.12578 D75 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D76 -0.44412 0.00000 0.00000 0.00003 0.00003 -0.44409 D77 1.94923 0.00000 0.00000 -0.00002 -0.00002 1.94921 D78 -1.20252 0.00000 0.00000 -0.00002 -0.00002 -1.20254 D79 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D80 3.12577 0.00000 0.00000 0.00000 0.00000 3.12578 D81 -2.68736 0.00000 0.00000 0.00002 0.00002 -2.68735 D82 0.44407 0.00000 0.00000 0.00001 0.00001 0.44409 D83 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D84 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 D85 -0.00920 0.00000 0.00000 0.00000 0.00000 -0.00921 D86 3.12437 0.00000 0.00000 -0.00003 -0.00003 3.12435 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000359 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-2.909899D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R8 R(3,15) 2.1624 -DE/DX = 0.0 ! ! R9 R(4,5) 1.523 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1224 -DE/DX = 0.0 ! ! R11 R(4,11) 1.1261 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4905 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1224 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1261 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1024 -DE/DX = 0.0 ! ! R16 R(6,16) 2.1623 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4085 -DE/DX = 0.0 ! ! R18 R(15,19) 1.0929 -DE/DX = 0.0 ! ! R19 R(15,21) 1.4892 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4893 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.409 -DE/DX = 0.0 ! ! R23 R(17,23) 1.2206 -DE/DX = 0.0 ! ! R24 R(18,21) 1.409 -DE/DX = 0.0 ! ! R25 R(21,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.216 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.3292 -DE/DX = 0.0 ! ! A3 A(6,1,9) 120.7307 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2159 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3287 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7314 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9194 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.9721 -DE/DX = 0.0 ! ! A9 A(2,3,15) 96.7523 -DE/DX = 0.0 ! ! A10 A(4,3,7) 116.2604 -DE/DX = 0.0 ! ! A11 A(4,3,15) 94.8382 -DE/DX = 0.0 ! ! A12 A(7,3,15) 98.0331 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.5596 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.0823 -DE/DX = 0.0 ! ! A15 A(3,4,11) 107.4552 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.9457 -DE/DX = 0.0 ! ! A17 A(5,4,11) 109.0783 -DE/DX = 0.0 ! ! A18 A(10,4,11) 106.439 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.5601 -DE/DX = 0.0 ! ! A20 A(4,5,12) 109.9449 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.0784 -DE/DX = 0.0 ! ! A22 A(6,5,12) 110.0823 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.4559 -DE/DX = 0.0 ! ! A24 A(12,5,13) 106.4386 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.9194 -DE/DX = 0.0 ! ! A26 A(1,6,14) 119.9718 -DE/DX = 0.0 ! ! A27 A(1,6,16) 96.7517 -DE/DX = 0.0 ! ! A28 A(5,6,14) 116.2576 -DE/DX = 0.0 ! ! A29 A(5,6,16) 94.8386 -DE/DX = 0.0 ! ! A30 A(14,6,16) 98.0414 -DE/DX = 0.0 ! ! A31 A(3,15,16) 107.5784 -DE/DX = 0.0 ! ! A32 A(3,15,19) 88.6201 -DE/DX = 0.0 ! ! A33 A(3,15,21) 100.0206 -DE/DX = 0.0 ! ! A34 A(16,15,19) 126.1478 -DE/DX = 0.0 ! ! A35 A(16,15,21) 106.9976 -DE/DX = 0.0 ! ! A36 A(19,15,21) 120.5112 -DE/DX = 0.0 ! ! A37 A(6,16,15) 107.5759 -DE/DX = 0.0 ! ! A38 A(6,16,17) 100.0284 -DE/DX = 0.0 ! ! A39 A(6,16,20) 88.6153 -DE/DX = 0.0 ! ! A40 A(15,16,17) 106.9985 -DE/DX = 0.0 ! ! A41 A(15,16,20) 126.1495 -DE/DX = 0.0 ! ! A42 A(17,16,20) 120.5088 -DE/DX = 0.0 ! ! A43 A(16,17,18) 109.0178 -DE/DX = 0.0 ! ! A44 A(16,17,23) 134.7624 -DE/DX = 0.0 ! ! A45 A(18,17,23) 116.2176 -DE/DX = 0.0 ! ! A46 A(17,18,21) 107.9638 -DE/DX = 0.0 ! ! A47 A(15,21,18) 109.0195 -DE/DX = 0.0 ! ! A48 A(15,21,22) 134.7615 -DE/DX = 0.0 ! ! A49 A(18,21,22) 116.2168 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.3202 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -170.3272 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -0.0029 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.6824 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -169.2296 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -65.8803 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) -156.0349 -DE/DX = 0.0 ! ! D9 D(9,1,6,14) 1.0531 -DE/DX = 0.0 ! ! D10 D(9,1,6,16) 104.4023 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.681 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 169.2215 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 65.8817 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 156.0354 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -1.0621 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -104.4019 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.2217 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 155.978 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) -88.5026 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -169.8594 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -46.1032 -DE/DX = 0.0 ! ! D22 D(7,3,4,11) 69.4163 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -68.4309 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 55.3254 -DE/DX = 0.0 ! ! D25 D(15,3,4,11) 170.8449 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -57.5189 -DE/DX = 0.0 ! ! D27 D(2,3,15,19) 174.7967 -DE/DX = 0.0 ! ! D28 D(2,3,15,21) 54.0352 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 63.4172 -DE/DX = 0.0 ! ! D30 D(4,3,15,19) -64.2671 -DE/DX = 0.0 ! ! D31 D(4,3,15,21) 174.9714 -DE/DX = 0.0 ! ! D32 D(7,3,15,16) -179.1712 -DE/DX = 0.0 ! ! D33 D(7,3,15,19) 53.1445 -DE/DX = 0.0 ! ! D34 D(7,3,15,21) -67.617 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0076 -DE/DX = 0.0 ! ! D36 D(3,4,5,12) 123.8226 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -119.815 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -123.8383 -DE/DX = 0.0 ! ! D39 D(10,4,5,12) -0.008 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.3544 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 119.7985 -DE/DX = 0.0 ! ! D42 D(11,4,5,12) -116.3713 -DE/DX = 0.0 ! ! D43 D(11,4,5,13) -0.0089 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -32.211 -DE/DX = 0.0 ! ! D45 D(4,5,6,14) 169.8786 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 68.441 -DE/DX = 0.0 ! ! D47 D(12,5,6,1) -155.9666 -DE/DX = 0.0 ! ! D48 D(12,5,6,14) 46.1231 -DE/DX = 0.0 ! ! D49 D(12,5,6,16) -55.3145 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 88.5141 -DE/DX = 0.0 ! ! D51 D(13,5,6,14) -69.3962 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) -170.8338 -DE/DX = 0.0 ! ! D53 D(1,6,16,15) 57.5326 -DE/DX = 0.0 ! ! D54 D(1,6,16,17) -54.0249 -DE/DX = 0.0 ! ! D55 D(1,6,16,20) -174.7836 -DE/DX = 0.0 ! ! D56 D(5,6,16,15) -63.4035 -DE/DX = 0.0 ! ! D57 D(5,6,16,17) -174.961 -DE/DX = 0.0 ! ! D58 D(5,6,16,20) 64.2803 -DE/DX = 0.0 ! ! D59 D(14,6,16,15) 179.1863 -DE/DX = 0.0 ! ! D60 D(14,6,16,17) 67.6288 -DE/DX = 0.0 ! ! D61 D(14,6,16,20) -53.1299 -DE/DX = 0.0 ! ! D62 D(3,15,16,6) -0.008 -DE/DX = 0.0 ! ! D63 D(3,15,16,17) 106.7208 -DE/DX = 0.0 ! ! D64 D(3,15,16,20) -101.5456 -DE/DX = 0.0 ! ! D65 D(19,15,16,6) 101.5371 -DE/DX = 0.0 ! ! D66 D(19,15,16,17) -151.7341 -DE/DX = 0.0 ! ! D67 D(19,15,16,20) -0.0005 -DE/DX = 0.0 ! ! D68 D(21,15,16,6) -106.7286 -DE/DX = 0.0 ! ! D69 D(21,15,16,17) 0.0002 -DE/DX = 0.0 ! ! D70 D(21,15,16,20) 151.7338 -DE/DX = 0.0 ! ! D71 D(3,15,21,18) -111.6824 -DE/DX = 0.0 ! ! D72 D(3,15,21,22) 68.8978 -DE/DX = 0.0 ! ! D73 D(16,15,21,18) 0.3241 -DE/DX = 0.0 ! ! D74 D(16,15,21,22) -179.0957 -DE/DX = 0.0 ! ! D75 D(19,15,21,18) 153.9736 -DE/DX = 0.0 ! ! D76 D(19,15,21,22) -25.4462 -DE/DX = 0.0 ! ! D77 D(6,16,17,18) 111.6828 -DE/DX = 0.0 ! ! D78 D(6,16,17,23) -68.8991 -DE/DX = 0.0 ! ! D79 D(15,16,17,18) -0.3244 -DE/DX = 0.0 ! ! D80 D(15,16,17,23) 179.0937 -DE/DX = 0.0 ! ! D81 D(20,16,17,18) -153.9747 -DE/DX = 0.0 ! ! D82 D(20,16,17,23) 25.4435 -DE/DX = 0.0 ! ! D83 D(16,17,18,21) 0.5274 -DE/DX = 0.0 ! ! D84 D(23,17,18,21) -179.0121 -DE/DX = 0.0 ! ! D85 D(17,18,21,15) -0.5273 -DE/DX = 0.0 ! ! D86 D(17,18,21,22) 179.0135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RAM1|ZDO|C10H10O3|KFL13|15-Dec-201 5|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Ti tle Card Required||0,1|C,1.5975703918,0.7419855716,-1.0724987383|C,1.6 798545298,-0.6528016237,-1.0647424665|C,1.572533384,-1.3121273725,0.15 77211868|C,2.1090626567,-0.6767734937,1.3946925348|C,2.0192377325,0.84 35146326,1.3862843389|C,1.4125881327,1.3976254788,0.1426419824|H,1.454 5740877,-2.40784897,0.183971907|H,1.6657959282,-1.2156402819,-2.010471 3679|H,1.5181003059,1.2887614322,-2.0243953744|H,1.583059299,-1.086424 9364,2.2976625793|H,3.1890980846,-0.9811661302,1.4896072439|H,1.447940 9598,1.1982833876,2.2849539824|H,3.0558381589,1.2739966788,1.477299099 1|H,1.1667292402,2.4721310195,0.1568084209|C,-0.4845104321,-0.77713916 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 15:04:49 2015.