Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9324. 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 30-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Di els Alder\exo-ts-da.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.05378 1.66302 6.0176 H -0.90955 2.12824 6.03912 C 1.22009 2.39077 6.34193 H 1.24151 3.42549 6.6136 C 0.20201 0.27094 5.64169 H -0.75979 -0.09402 5.34733 C 2.30798 1.57964 6.27815 H 3.22006 2.01563 6.62877 C 0.84393 -0.52305 6.71576 H 1.22921 -1.39347 6.22706 H 0.21567 -0.82782 7.5265 C 1.94572 0.40264 7.2756 H 1.58945 0.91818 8.14289 H 2.77708 -0.21974 7.53326 O 4.11349 -0.72791 3.63497 C 2.50879 1.0606 4.03583 C 1.73746 -0.02 3.90689 H 2.18303 1.80999 3.34504 H 1.1511 -0.111 3.01649 C 2.76475 -1.17311 3.92703 C 3.97325 0.67886 3.84889 O 2.46064 -2.37434 4.14645 O 4.93382 1.48958 3.90896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4125 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4495 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3585 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4819 calculate D2E/DX2 analytically ! ! R8 R(5,17) 2.3349 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5848 calculate D2E/DX2 analytically ! ! R11 R(7,16) 2.3104 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5441 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.45 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.4298 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.3339 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.07 calculate D2E/DX2 analytically ! ! R21 R(16,21) 1.5249 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.07 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.5445 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2584 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.2584 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.9822 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.9863 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.0286 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 124.9642 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 110.0496 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 124.9793 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 107.8774 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 111.7701 calculate D2E/DX2 analytically ! ! A9 A(1,5,17) 112.3081 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 113.9545 calculate D2E/DX2 analytically ! ! A11 A(6,5,17) 110.1337 calculate D2E/DX2 analytically ! ! A12 A(9,5,17) 100.771 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 115.084 calculate D2E/DX2 analytically ! ! A14 A(3,7,12) 103.3469 calculate D2E/DX2 analytically ! ! A15 A(3,7,16) 104.4367 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 106.9314 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 109.6019 calculate D2E/DX2 analytically ! ! A18 A(12,7,16) 117.6377 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 105.1172 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 116.5792 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 104.5168 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.0129 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 113.3498 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.361 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 112.3434 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 103.2047 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 113.9511 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.1904 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 107.0381 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 110.1066 calculate D2E/DX2 analytically ! ! A31 A(20,15,21) 100.4113 calculate D2E/DX2 analytically ! ! A32 A(7,16,17) 103.0355 calculate D2E/DX2 analytically ! ! A33 A(7,16,18) 116.2818 calculate D2E/DX2 analytically ! ! A34 A(7,16,21) 104.9926 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 109.203 calculate D2E/DX2 analytically ! ! A36 A(17,16,21) 109.9186 calculate D2E/DX2 analytically ! ! A37 A(18,16,21) 112.8652 calculate D2E/DX2 analytically ! ! A38 A(5,17,16) 101.976 calculate D2E/DX2 analytically ! ! A39 A(5,17,19) 105.5753 calculate D2E/DX2 analytically ! ! A40 A(5,17,20) 121.3822 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 117.7888 calculate D2E/DX2 analytically ! ! A42 A(16,17,20) 102.6475 calculate D2E/DX2 analytically ! ! A43 A(19,17,20) 108.1705 calculate D2E/DX2 analytically ! ! A44 A(15,20,17) 112.7565 calculate D2E/DX2 analytically ! ! A45 A(15,20,22) 123.5718 calculate D2E/DX2 analytically ! ! A46 A(17,20,22) 123.657 calculate D2E/DX2 analytically ! ! A47 A(15,21,16) 111.0287 calculate D2E/DX2 analytically ! ! A48 A(15,21,23) 124.4803 calculate D2E/DX2 analytically ! ! A49 A(16,21,23) 124.4679 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.7215 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 178.3588 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 178.6684 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -2.2513 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 4.408 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -121.6207 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,17) 125.9604 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -174.9818 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) 58.9894 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,17) -53.4294 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) -172.586 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,12) -56.384 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,16) 67.2152 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) 6.4942 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,12) 122.6962 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,16) -113.7046 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) -159.5009 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) 79.6691 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) -39.8945 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) 77.8738 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) -42.9561 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) -162.5198 calculate D2E/DX2 analytically ! ! D23 D(17,5,9,10) -40.0259 calculate D2E/DX2 analytically ! ! D24 D(17,5,9,11) -160.8559 calculate D2E/DX2 analytically ! ! D25 D(17,5,9,12) 79.5804 calculate D2E/DX2 analytically ! ! D26 D(1,5,17,16) 24.6271 calculate D2E/DX2 analytically ! ! D27 D(1,5,17,19) -99.0066 calculate D2E/DX2 analytically ! ! D28 D(1,5,17,20) 137.679 calculate D2E/DX2 analytically ! ! D29 D(6,5,17,16) 144.881 calculate D2E/DX2 analytically ! ! D30 D(6,5,17,19) 21.2474 calculate D2E/DX2 analytically ! ! D31 D(6,5,17,20) -102.067 calculate D2E/DX2 analytically ! ! D32 D(9,5,17,16) -94.4595 calculate D2E/DX2 analytically ! ! D33 D(9,5,17,19) 141.9069 calculate D2E/DX2 analytically ! ! D34 D(9,5,17,20) 18.5925 calculate D2E/DX2 analytically ! ! D35 D(3,7,12,9) 71.5909 calculate D2E/DX2 analytically ! ! D36 D(3,7,12,13) -47.0767 calculate D2E/DX2 analytically ! ! D37 D(3,7,12,14) -166.4566 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -166.56 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) 74.7724 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) -44.6076 calculate D2E/DX2 analytically ! ! D41 D(16,7,12,9) -42.8317 calculate D2E/DX2 analytically ! ! D42 D(16,7,12,13) -161.4994 calculate D2E/DX2 analytically ! ! D43 D(16,7,12,14) 79.1207 calculate D2E/DX2 analytically ! ! D44 D(3,7,16,17) -88.113 calculate D2E/DX2 analytically ! ! D45 D(3,7,16,18) 31.285 calculate D2E/DX2 analytically ! ! D46 D(3,7,16,21) 156.7981 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,17) 148.0811 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,18) -92.5209 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,21) 32.9922 calculate D2E/DX2 analytically ! ! D50 D(12,7,16,17) 25.7078 calculate D2E/DX2 analytically ! ! D51 D(12,7,16,18) 145.1058 calculate D2E/DX2 analytically ! ! D52 D(12,7,16,21) -89.3811 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) -18.2456 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) 96.2288 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) -144.0497 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) 95.6584 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -149.8672 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -30.1457 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) -143.1999 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -28.7255 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 90.996 calculate D2E/DX2 analytically ! ! D62 D(21,15,20,17) 16.9117 calculate D2E/DX2 analytically ! ! D63 D(21,15,20,22) -164.4406 calculate D2E/DX2 analytically ! ! D64 D(20,15,21,16) -9.3053 calculate D2E/DX2 analytically ! ! D65 D(20,15,21,23) 169.0128 calculate D2E/DX2 analytically ! ! D66 D(7,16,17,5) 26.4778 calculate D2E/DX2 analytically ! ! D67 D(7,16,17,19) 141.4415 calculate D2E/DX2 analytically ! ! D68 D(7,16,17,20) -99.9044 calculate D2E/DX2 analytically ! ! D69 D(18,16,17,5) -97.7106 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,19) 17.2532 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,20) 135.9073 calculate D2E/DX2 analytically ! ! D72 D(21,16,17,5) 137.9671 calculate D2E/DX2 analytically ! ! D73 D(21,16,17,19) -107.0692 calculate D2E/DX2 analytically ! ! D74 D(21,16,17,20) 11.5849 calculate D2E/DX2 analytically ! ! D75 D(7,16,21,15) 108.2222 calculate D2E/DX2 analytically ! ! D76 D(7,16,21,23) -70.0962 calculate D2E/DX2 analytically ! ! D77 D(17,16,21,15) -1.9844 calculate D2E/DX2 analytically ! ! D78 D(17,16,21,23) 179.6972 calculate D2E/DX2 analytically ! ! D79 D(18,16,21,15) -124.1581 calculate D2E/DX2 analytically ! ! D80 D(18,16,21,23) 57.5235 calculate D2E/DX2 analytically ! ! D81 D(5,17,20,15) -131.4975 calculate D2E/DX2 analytically ! ! D82 D(5,17,20,22) 49.8561 calculate D2E/DX2 analytically ! ! D83 D(16,17,20,15) -18.7929 calculate D2E/DX2 analytically ! ! D84 D(16,17,20,22) 162.5607 calculate D2E/DX2 analytically ! ! D85 D(19,17,20,15) 106.4143 calculate D2E/DX2 analytically ! ! D86 D(19,17,20,22) -72.2321 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053778 1.663023 6.017598 2 1 0 -0.909552 2.128245 6.039119 3 6 0 1.220091 2.390768 6.341935 4 1 0 1.241510 3.425487 6.613595 5 6 0 0.202008 0.270938 5.641690 6 1 0 -0.759793 -0.094016 5.347330 7 6 0 2.307980 1.579644 6.278154 8 1 0 3.220058 2.015625 6.628774 9 6 0 0.843932 -0.523052 6.715758 10 1 0 1.229212 -1.393473 6.227060 11 1 0 0.215670 -0.827822 7.526501 12 6 0 1.945724 0.402641 7.275601 13 1 0 1.589454 0.918179 8.142891 14 1 0 2.777083 -0.219735 7.533263 15 8 0 4.113492 -0.727905 3.634966 16 6 0 2.508790 1.060603 4.035832 17 6 0 1.737458 -0.020000 3.906892 18 1 0 2.183030 1.809992 3.345038 19 1 0 1.151104 -0.110996 3.016494 20 6 0 2.764749 -1.173115 3.927026 21 6 0 3.973250 0.678864 3.848893 22 8 0 2.460643 -2.374341 4.146449 23 8 0 4.933823 1.489581 3.908958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.412478 2.167025 0.000000 4 H 2.207306 2.576806 1.070000 0.000000 5 C 1.449544 2.200705 2.453675 3.460685 0.000000 6 H 2.048986 2.332262 3.329165 4.242115 1.070000 7 C 2.270742 3.272708 1.358489 2.158011 2.559867 8 H 3.243947 4.173016 2.054964 2.429525 3.623106 9 C 2.427075 3.249911 2.961687 3.969819 1.481927 10 H 3.281415 4.124576 3.785996 4.834453 2.041585 11 H 2.916728 3.495248 3.573707 4.469494 2.181735 12 C 2.598190 3.557977 2.313207 3.173604 2.393232 13 H 2.725796 3.483554 2.355503 2.957432 2.932565 14 H 3.641210 4.619173 3.264692 4.060962 3.232618 15 O 5.279655 6.258476 5.042378 5.862694 4.508253 16 C 3.212070 4.103423 2.957735 3.720690 2.919520 17 C 3.181575 4.020946 3.465386 4.409487 2.334904 18 H 3.420218 4.113808 3.200928 3.765601 3.401139 19 H 3.654844 4.289144 4.161987 5.045197 2.817501 20 C 4.445619 5.372187 4.573731 5.539408 3.404850 21 C 4.586296 5.544326 4.089713 4.759193 4.195569 22 O 5.059100 5.934112 5.391233 6.419587 3.786116 23 O 5.318955 6.252240 4.530267 4.969504 5.184354 6 7 8 9 10 6 H 0.000000 7 C 3.616464 0.000000 8 H 4.683151 1.070000 0.000000 9 C 2.151418 2.599282 3.478279 0.000000 10 H 2.533506 3.163191 3.968223 1.070000 0.000000 11 H 2.497756 3.425204 4.232901 1.070000 1.742347 12 C 3.359274 1.584761 2.155001 1.544111 2.199740 13 H 3.789283 2.105008 2.481090 2.160939 3.023892 14 H 4.159760 2.243462 2.451767 2.120705 2.340883 15 O 5.204125 3.946024 4.157893 4.497030 3.934591 16 C 3.706320 2.310355 2.853300 3.530117 3.530055 17 C 2.883851 2.916717 3.708169 2.990180 2.743706 18 H 4.036660 2.944799 3.449730 4.312544 4.413390 19 H 3.014068 3.851630 4.674576 3.734796 3.458118 20 C 3.950204 3.648852 4.204142 3.448064 2.774272 21 C 5.024376 3.079909 3.175212 4.410913 4.180909 22 O 4.124706 4.494605 5.100044 3.555612 2.609112 23 O 6.082266 3.537832 3.257471 5.353133 5.235431 11 12 13 14 15 11 H 0.000000 12 C 2.137774 0.000000 13 H 2.305588 1.070000 0.000000 14 H 2.632613 1.070000 1.754126 0.000000 15 O 5.508815 4.385383 5.422339 4.152222 0.000000 16 C 4.583592 3.353515 4.211104 3.734069 2.436088 17 C 4.008738 3.401499 4.341172 3.777735 2.494116 18 H 5.321015 4.181660 4.916000 4.691899 3.201822 19 H 4.661441 4.362939 5.247028 4.801753 3.088500 20 C 4.424166 3.790351 4.850603 3.730151 1.450041 21 C 5.469397 3.991176 4.917131 3.976541 1.429836 22 O 4.342393 4.215254 5.250829 4.026533 2.388363 23 O 6.381061 4.630816 5.425633 4.550701 2.380180 16 17 18 19 20 16 C 0.000000 17 C 1.333897 0.000000 18 H 1.070000 1.965473 0.000000 19 H 2.062767 1.070000 2.205223 0.000000 20 C 2.250966 1.544476 3.094517 2.135654 0.000000 21 C 1.524898 2.343190 2.176743 3.046519 2.212782 22 O 3.437062 2.474531 4.269422 2.848582 1.258400 23 O 2.465949 3.534910 2.826222 4.203249 3.434408 21 22 23 21 C 0.000000 22 O 3.420318 0.000000 23 O 1.258400 4.593791 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.527778 -0.276709 -0.926168 2 1 0 3.357982 -0.282752 -1.601168 3 6 0 2.152713 -1.443750 -0.224431 4 1 0 2.636867 -2.393951 -0.311688 5 6 0 1.746391 0.925798 -0.715005 6 1 0 2.111860 1.676697 -1.383946 7 6 0 1.100302 -1.178015 0.592459 8 1 0 0.828012 -1.973129 1.254691 9 6 0 1.744922 1.337385 0.708618 10 1 0 0.888738 1.970220 0.815252 11 1 0 2.610833 1.860893 1.056522 12 6 0 1.628822 0.013159 1.494255 13 1 0 2.598390 -0.322063 1.798335 14 1 0 1.021719 0.210293 2.353012 15 8 0 -2.586057 0.198545 0.297589 16 6 0 -0.650359 -0.735908 -0.848883 17 6 0 -0.534462 0.574419 -1.069997 18 1 0 -0.635409 -1.253509 -1.785240 19 1 0 -0.729796 0.932598 -2.059165 20 6 0 -1.597417 1.172574 -0.122502 21 6 0 -1.910277 -1.016306 -0.036911 22 8 0 -1.619557 2.381451 0.226348 23 8 0 -2.286843 -2.162643 0.320411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2409525 0.7108486 0.5562043 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.1789614233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.131230801334 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 1.0028 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.75D-03 Max=4.32D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.84D-04 Max=1.15D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.79D-05 Max=6.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=9.26D-06 Max=1.45D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.27D-06 Max=2.32D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.89D-07 Max=6.99D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 61 RMS=1.24D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 20 RMS=3.11D-08 Max=3.40D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.93D-09 Max=5.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.52607 -1.47308 -1.40883 -1.35696 -1.27337 Alpha occ. eigenvalues -- -1.20143 -1.13955 -0.94580 -0.88047 -0.86266 Alpha occ. eigenvalues -- -0.82638 -0.80932 -0.67555 -0.66472 -0.66431 Alpha occ. eigenvalues -- -0.63862 -0.62557 -0.59911 -0.58722 -0.55722 Alpha occ. eigenvalues -- -0.55629 -0.53797 -0.52919 -0.51891 -0.50328 Alpha occ. eigenvalues -- -0.47542 -0.47041 -0.45761 -0.45197 -0.43161 Alpha occ. eigenvalues -- -0.42566 -0.42022 -0.37106 -0.33601 Alpha virt. eigenvalues -- -0.04719 -0.03867 0.01747 0.03191 0.04222 Alpha virt. eigenvalues -- 0.04950 0.09219 0.10167 0.11779 0.12179 Alpha virt. eigenvalues -- 0.13392 0.13745 0.14273 0.14493 0.14978 Alpha virt. eigenvalues -- 0.15430 0.15436 0.15714 0.15927 0.16633 Alpha virt. eigenvalues -- 0.16797 0.17061 0.17734 0.17933 0.18478 Alpha virt. eigenvalues -- 0.19098 0.21441 0.21859 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164110 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862306 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.126381 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851648 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.056256 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892121 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.088737 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.880477 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.147635 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891336 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892774 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144182 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909233 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.903202 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.204638 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.167010 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.169101 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850168 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.840457 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.723586 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.700289 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.267565 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.266787 Mulliken charges: 1 1 C -0.164110 2 H 0.137694 3 C -0.126381 4 H 0.148352 5 C -0.056256 6 H 0.107879 7 C -0.088737 8 H 0.119523 9 C -0.147635 10 H 0.108664 11 H 0.107226 12 C -0.144182 13 H 0.090767 14 H 0.096798 15 O -0.204638 16 C -0.167010 17 C -0.169101 18 H 0.149832 19 H 0.159543 20 C 0.276414 21 C 0.299711 22 O -0.267565 23 O -0.266787 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026416 3 C 0.021971 5 C 0.051623 7 C 0.030786 9 C 0.068255 12 C 0.043382 15 O -0.204638 16 C -0.017178 17 C -0.009558 20 C 0.276414 21 C 0.299711 22 O -0.267565 23 O -0.266787 APT charges: 1 1 C -0.164110 2 H 0.137694 3 C -0.126381 4 H 0.148352 5 C -0.056256 6 H 0.107879 7 C -0.088737 8 H 0.119523 9 C -0.147635 10 H 0.108664 11 H 0.107226 12 C -0.144182 13 H 0.090767 14 H 0.096798 15 O -0.204638 16 C -0.167010 17 C -0.169101 18 H 0.149832 19 H 0.159543 20 C 0.276414 21 C 0.299711 22 O -0.267565 23 O -0.266787 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.026416 3 C 0.021971 5 C 0.051623 7 C 0.030786 9 C 0.068255 12 C 0.043382 15 O -0.204638 16 C -0.017178 17 C -0.009558 20 C 0.276414 21 C 0.299711 22 O -0.267565 23 O -0.266787 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1091 Y= -0.4450 Z= -2.0275 Tot= 5.5147 N-N= 4.551789614233D+02 E-N=-8.130057530019D+02 KE=-4.668599350836D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 104.217 0.388 113.699 -5.133 -11.473 53.625 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 0.028900348 -0.006969234 -0.016662326 2 1 -0.017288698 0.008965041 -0.009207357 3 6 -0.074033646 -0.000687178 -0.035735999 4 1 -0.001969216 0.020523612 -0.003858290 5 6 -0.029640346 0.042125300 0.027178674 6 1 -0.014957559 -0.020515363 -0.027132599 7 6 0.042339218 -0.046290161 0.046537247 8 1 0.034911732 0.005245537 -0.013876809 9 6 0.044097381 0.042223312 -0.023341774 10 1 0.020206292 -0.035142040 -0.009689243 11 1 -0.027678206 -0.006683533 0.021184238 12 6 0.006017491 -0.018413663 -0.063518218 13 1 -0.010390661 0.012554355 0.033134973 14 1 0.031269343 -0.012968527 0.005022477 15 8 -0.051547238 0.026410579 0.024872394 16 6 0.064678845 0.057291815 0.015797248 17 6 -0.006637487 -0.085459528 0.013070132 18 1 -0.001131520 0.047341902 0.006455655 19 1 -0.040076115 -0.007609407 -0.003149872 20 6 -0.035859255 -0.080410352 0.017128737 21 6 0.044212633 0.054912007 0.025378715 22 8 0.042171013 0.071040500 -0.018342060 23 8 -0.047594349 -0.067484976 -0.011245941 ------------------------------------------------------------------- Cartesian Forces: Max 0.085459528 RMS 0.035361815 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.095315804 RMS 0.019706507 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 --- -0.10842 -0.00295 0.00169 0.00342 0.00693 Eigenvalues --- 0.00815 0.00952 0.01098 0.01568 0.01696 Eigenvalues --- 0.01832 0.02190 0.02442 0.02700 0.02903 Eigenvalues --- 0.03138 0.03296 0.03360 0.03462 0.03747 Eigenvalues --- 0.03886 0.04091 0.04250 0.04360 0.04794 Eigenvalues --- 0.04837 0.06283 0.06677 0.07053 0.07337 Eigenvalues --- 0.08571 0.10047 0.10304 0.10829 0.11181 Eigenvalues --- 0.12091 0.13102 0.15223 0.18176 0.21766 Eigenvalues --- 0.23501 0.26784 0.29479 0.31418 0.32720 Eigenvalues --- 0.36269 0.38586 0.39075 0.39919 0.40028 Eigenvalues --- 0.40398 0.40493 0.40717 0.40854 0.41055 Eigenvalues --- 0.43449 0.44321 0.47101 0.50623 0.71513 Eigenvalues --- 0.74458 0.94805 0.95651 Eigenvectors required to have negative eigenvalues: R11 R8 R3 R2 R19 1 0.62703 0.62548 -0.15659 0.13949 -0.11340 R5 D73 D6 D85 D15 1 -0.10958 -0.10092 -0.09135 0.07410 0.07314 RFO step: Lambda0=1.406943834D-02 Lambda=-1.35025108D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.04172509 RMS(Int)= 0.00117633 Iteration 2 RMS(Cart)= 0.00157547 RMS(Int)= 0.00058602 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00058602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01928 0.00000 0.01415 0.01415 2.03616 R2 2.66920 0.00314 0.00000 0.01082 0.01097 2.68016 R3 2.73924 -0.00538 0.00000 -0.03128 -0.03212 2.70712 R4 2.02201 0.01883 0.00000 0.01242 0.01242 2.03442 R5 2.56717 0.07307 0.00000 0.01161 0.01260 2.57977 R6 2.02201 0.02791 0.00000 0.02004 0.02004 2.04205 R7 2.80044 0.02013 0.00000 0.00925 0.00935 2.80979 R8 4.41233 -0.03725 0.00000 -0.09773 -0.09855 4.31377 R9 2.02201 0.02735 0.00000 0.01585 0.01585 2.03786 R10 2.99476 -0.01328 0.00000 -0.04663 -0.04677 2.94799 R11 4.36594 -0.04341 0.00000 0.18000 0.18057 4.54651 R12 2.02201 0.04029 0.00000 0.02653 0.02653 2.04854 R13 2.02201 0.03421 0.00000 0.02343 0.02343 2.04544 R14 2.91795 0.00359 0.00000 -0.00659 -0.00661 2.91134 R15 2.02201 0.03637 0.00000 0.02637 0.02637 2.04838 R16 2.02201 0.03305 0.00000 0.02316 0.02316 2.04516 R17 2.74018 -0.02983 0.00000 -0.03084 -0.03133 2.70885 R18 2.70200 -0.01871 0.00000 -0.00766 -0.00757 2.69443 R19 2.52070 0.09532 0.00000 0.03100 0.03147 2.55217 R20 2.02201 0.02933 0.00000 0.01481 0.01481 2.03682 R21 2.88164 -0.02574 0.00000 -0.02930 -0.02876 2.85288 R22 2.02201 0.02523 0.00000 0.01532 0.01532 2.03733 R23 2.91864 -0.01755 0.00000 -0.01315 -0.01356 2.90508 R24 2.37803 -0.08120 0.00000 -0.02852 -0.02852 2.34952 R25 2.37803 -0.08034 0.00000 -0.02895 -0.02895 2.34908 A1 2.11154 -0.00015 0.00000 -0.00506 -0.00443 2.10711 A2 2.11161 -0.00485 0.00000 0.00324 0.00388 2.11549 A3 2.05999 0.00502 0.00000 0.00177 0.00049 2.06048 A4 2.18104 -0.00459 0.00000 -0.01338 -0.01366 2.16737 A5 1.92073 0.00214 0.00000 0.01235 0.01287 1.93359 A6 2.18130 0.00239 0.00000 0.00118 0.00090 2.18220 A7 1.88282 0.00060 0.00000 0.00981 0.00990 1.89272 A8 1.95076 0.01682 0.00000 0.02580 0.02523 1.97599 A9 1.96015 0.00034 0.00000 -0.01628 -0.01732 1.94283 A10 1.98888 0.01203 0.00000 0.00513 0.00450 1.99338 A11 1.92220 -0.00617 0.00000 -0.02610 -0.02605 1.89614 A12 1.75879 -0.02486 0.00000 -0.00094 0.00018 1.75897 A13 2.00860 0.02028 0.00000 0.03872 0.03560 2.04420 A14 1.80374 0.01637 0.00000 0.04844 0.04663 1.85037 A15 1.82276 -0.02919 0.00000 -0.09100 -0.09004 1.73272 A16 1.86631 0.00210 0.00000 0.02783 0.02647 1.89278 A17 1.91291 -0.00703 0.00000 -0.01134 -0.01099 1.90192 A18 2.05317 -0.00001 0.00000 -0.00881 -0.00827 2.04490 A19 1.83464 0.00421 0.00000 0.00988 0.01011 1.84475 A20 2.03469 -0.01115 0.00000 -0.02237 -0.02243 2.01226 A21 1.82416 0.01219 0.00000 0.02022 0.01998 1.84415 A22 1.90263 0.00181 0.00000 0.00049 0.00044 1.90308 A23 1.97833 -0.00665 0.00000 -0.00828 -0.00831 1.97001 A24 1.89126 -0.00070 0.00000 -0.00016 -0.00004 1.89122 A25 1.96076 0.00204 0.00000 0.00163 0.00129 1.96206 A26 1.80126 0.00350 0.00000 0.00257 0.00280 1.80406 A27 1.98882 -0.00759 0.00000 -0.00606 -0.00615 1.98267 A28 1.92318 -0.00907 0.00000 -0.00911 -0.00917 1.91402 A29 1.86817 0.01107 0.00000 0.01332 0.01359 1.88176 A30 1.92172 -0.00098 0.00000 -0.00365 -0.00369 1.91803 A31 1.75251 0.04781 0.00000 0.03144 0.03144 1.78394 A32 1.79831 -0.00622 0.00000 -0.05033 -0.05048 1.74783 A33 2.02950 -0.00460 0.00000 0.01690 0.01738 2.04688 A34 1.83247 -0.00414 0.00000 -0.04160 -0.04225 1.79021 A35 1.90595 0.01395 0.00000 0.03168 0.03133 1.93728 A36 1.91844 -0.01025 0.00000 0.00016 -0.00181 1.91664 A37 1.96987 0.00868 0.00000 0.03388 0.03365 2.00352 A38 1.77982 -0.00610 0.00000 0.03563 0.03550 1.81532 A39 1.84264 -0.01479 0.00000 -0.03119 -0.03127 1.81137 A40 2.11852 0.00739 0.00000 -0.04082 -0.04143 2.07709 A41 2.05580 0.01192 0.00000 0.01254 0.01250 2.06830 A42 1.79154 -0.00280 0.00000 0.00517 0.00629 1.79783 A43 1.88793 0.00620 0.00000 0.02004 0.01876 1.90670 A44 1.96797 -0.01916 0.00000 -0.01700 -0.01741 1.95056 A45 2.15673 -0.01840 0.00000 -0.02579 -0.02561 2.13113 A46 2.15822 0.03768 0.00000 0.04301 0.04320 2.20142 A47 1.93782 -0.01655 0.00000 -0.01598 -0.01503 1.92279 A48 2.17259 -0.01790 0.00000 -0.03203 -0.03250 2.14009 A49 2.17238 0.03440 0.00000 0.04792 0.04745 2.21982 D1 -0.01259 -0.00302 0.00000 -0.02738 -0.02706 -0.03965 D2 3.11295 -0.00744 0.00000 -0.01771 -0.01745 3.09550 D3 3.11835 -0.00014 0.00000 -0.03271 -0.03234 3.08601 D4 -0.03929 -0.00456 0.00000 -0.02305 -0.02272 -0.06202 D5 0.07693 0.00261 0.00000 -0.01932 -0.01900 0.05793 D6 -2.12268 -0.02479 0.00000 -0.05082 -0.05065 -2.17333 D7 2.19842 -0.00448 0.00000 -0.05558 -0.05551 2.14292 D8 -3.05401 -0.00029 0.00000 -0.01393 -0.01365 -3.06766 D9 1.02956 -0.02770 0.00000 -0.04543 -0.04529 0.98427 D10 -0.93252 -0.00739 0.00000 -0.05019 -0.05015 -0.98267 D11 -3.01219 -0.00527 0.00000 -0.04185 -0.04278 -3.05498 D12 -0.98409 0.01776 0.00000 0.04191 0.04322 -0.94086 D13 1.17313 0.01208 0.00000 0.01309 0.01326 1.18639 D14 0.11334 -0.00976 0.00000 -0.03234 -0.03323 0.08011 D15 2.14145 0.01326 0.00000 0.05141 0.05277 2.19422 D16 -1.98452 0.00759 0.00000 0.02259 0.02281 -1.96171 D17 -2.78382 0.01101 0.00000 0.02596 0.02631 -2.75750 D18 1.39049 0.01241 0.00000 0.03171 0.03204 1.42253 D19 -0.69629 0.01097 0.00000 0.03032 0.03100 -0.66529 D20 1.35915 -0.01209 0.00000 -0.01120 -0.01121 1.34795 D21 -0.74973 -0.01069 0.00000 -0.00545 -0.00548 -0.75520 D22 -2.83651 -0.01212 0.00000 -0.00684 -0.00651 -2.84302 D23 -0.69858 0.00479 0.00000 0.01793 0.01747 -0.68112 D24 -2.80747 0.00619 0.00000 0.02368 0.02319 -2.78427 D25 1.38894 0.00476 0.00000 0.02229 0.02216 1.41110 D26 0.42982 0.00868 0.00000 0.00582 0.00514 0.43496 D27 -1.72799 0.00465 0.00000 -0.01154 -0.01150 -1.73949 D28 2.40295 0.00416 0.00000 0.01921 0.01828 2.42123 D29 2.52865 0.00542 0.00000 -0.01051 -0.01074 2.51791 D30 0.37084 0.00139 0.00000 -0.02788 -0.02738 0.34346 D31 -1.78141 0.00089 0.00000 0.00288 0.00240 -1.77901 D32 -1.64863 0.00317 0.00000 -0.01655 -0.01665 -1.66528 D33 2.47674 -0.00086 0.00000 -0.03392 -0.03329 2.44345 D34 0.32450 -0.00136 0.00000 -0.00316 -0.00351 0.32099 D35 1.24950 -0.03033 0.00000 -0.05305 -0.05343 1.19607 D36 -0.82164 -0.02266 0.00000 -0.04456 -0.04484 -0.86649 D37 -2.90522 -0.01977 0.00000 -0.03864 -0.03899 -2.94420 D38 -2.90702 0.00216 0.00000 0.02883 0.02897 -2.87806 D39 1.30502 0.00984 0.00000 0.03732 0.03755 1.34257 D40 -0.77855 0.01272 0.00000 0.04325 0.04341 -0.73514 D41 -0.74755 -0.00549 0.00000 0.03054 0.03032 -0.71723 D42 -2.81870 0.00218 0.00000 0.03903 0.03891 -2.77979 D43 1.38092 0.00507 0.00000 0.04496 0.04476 1.42568 D44 -1.53786 -0.00040 0.00000 -0.01490 -0.01417 -1.55203 D45 0.54603 0.01007 0.00000 -0.00149 -0.00155 0.54448 D46 2.73664 0.01499 0.00000 0.02112 0.02012 2.75676 D47 2.58450 -0.00324 0.00000 -0.00025 -0.00012 2.58438 D48 -1.61479 0.00724 0.00000 0.01315 0.01250 -1.60230 D49 0.57582 0.01215 0.00000 0.03576 0.03417 0.60999 D50 0.44869 -0.00013 0.00000 -0.02178 -0.02048 0.42821 D51 2.53257 0.01034 0.00000 -0.00838 -0.00786 2.52471 D52 -1.56000 0.01526 0.00000 0.01423 0.01381 -1.54618 D53 -0.31845 -0.00397 0.00000 -0.00073 -0.00099 -0.31944 D54 1.67951 -0.00406 0.00000 -0.00225 -0.00245 1.67706 D55 -2.51414 -0.00372 0.00000 -0.00381 -0.00400 -2.51814 D56 1.66955 0.00504 0.00000 0.01894 0.01881 1.68836 D57 -2.61568 0.00494 0.00000 0.01743 0.01735 -2.59832 D58 -0.52614 0.00528 0.00000 0.01587 0.01580 -0.51034 D59 -2.49931 0.00252 0.00000 0.01407 0.01399 -2.48532 D60 -0.50135 0.00243 0.00000 0.01256 0.01254 -0.48882 D61 1.58818 0.00276 0.00000 0.01100 0.01099 1.59917 D62 0.29516 0.00751 0.00000 -0.00061 -0.00059 0.29458 D63 -2.87003 0.01332 0.00000 0.01073 0.01040 -2.85963 D64 -0.16241 -0.00575 0.00000 -0.01312 -0.01336 -0.17576 D65 2.94983 -0.00668 0.00000 -0.01519 -0.01525 2.93458 D66 0.46212 0.01559 0.00000 0.02291 0.02229 0.48441 D67 2.46862 -0.00100 0.00000 0.01486 0.01446 2.48308 D68 -1.74366 0.01123 0.00000 0.05055 0.05003 -1.69363 D69 -1.70537 0.01739 0.00000 0.01576 0.01568 -1.68969 D70 0.30113 0.00080 0.00000 0.00770 0.00786 0.30898 D71 2.37203 0.01304 0.00000 0.04339 0.04342 2.41545 D72 2.40798 0.00390 0.00000 -0.04836 -0.04861 2.35937 D73 -1.86871 -0.01269 0.00000 -0.05642 -0.05643 -1.92514 D74 0.20220 -0.00046 0.00000 -0.02072 -0.02086 0.18133 D75 1.88883 -0.01008 0.00000 -0.05482 -0.05440 1.83444 D76 -1.22341 -0.00810 0.00000 -0.05114 -0.05071 -1.27412 D77 -0.03463 0.00332 0.00000 0.02281 0.02265 -0.01199 D78 3.13631 0.00530 0.00000 0.02649 0.02633 -3.12055 D79 -2.16697 -0.01323 0.00000 -0.04160 -0.04193 -2.20890 D80 1.00397 -0.01124 0.00000 -0.03792 -0.03825 0.96573 D81 -2.29507 0.00941 0.00000 -0.01017 -0.01016 -2.30523 D82 0.87015 0.00447 0.00000 -0.02044 -0.02056 0.84960 D83 -0.32800 0.00322 0.00000 0.01874 0.01844 -0.30956 D84 2.83722 -0.00172 0.00000 0.00846 0.00805 2.84526 D85 1.85728 0.01871 0.00000 0.04643 0.04677 1.90405 D86 -1.26069 0.01378 0.00000 0.03615 0.03637 -1.22431 Item Value Threshold Converged? Maximum Force 0.095316 0.000450 NO RMS Force 0.019707 0.000300 NO Maximum Displacement 0.164671 0.001800 NO RMS Displacement 0.041918 0.001200 NO Predicted change in Energy=-4.178497D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066853 1.652721 5.974399 2 1 0 -0.899277 2.129245 5.951979 3 6 0 1.228021 2.385053 6.330628 4 1 0 1.233034 3.436898 6.559979 5 6 0 0.221415 0.271377 5.627716 6 1 0 -0.738850 -0.111739 5.313353 7 6 0 2.325760 1.573715 6.349272 8 1 0 3.252706 2.008399 6.688005 9 6 0 0.878615 -0.530434 6.693544 10 1 0 1.288044 -1.401553 6.194885 11 1 0 0.228064 -0.855686 7.495157 12 6 0 1.965413 0.383479 7.291144 13 1 0 1.582286 0.873537 8.178846 14 1 0 2.813907 -0.236502 7.549896 15 8 0 4.048638 -0.714718 3.682138 16 6 0 2.497741 1.099696 3.996799 17 6 0 1.708418 0.006793 3.916058 18 1 0 2.168484 1.865274 3.313270 19 1 0 1.081397 -0.111961 3.047117 20 6 0 2.715844 -1.152845 3.976290 21 6 0 3.945242 0.697703 3.847562 22 8 0 2.451674 -2.341051 4.229667 23 8 0 4.940066 1.441735 3.892111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077490 0.000000 3 C 1.418281 2.175824 0.000000 4 H 2.210469 2.574174 1.076571 0.000000 5 C 1.432547 2.193803 2.444375 3.451523 0.000000 6 H 2.049257 2.335719 3.337274 4.246790 1.080607 7 C 2.291164 3.296562 1.365155 2.170230 2.577788 8 H 3.284114 4.218448 2.090200 2.477110 3.651052 9 C 2.437682 3.284008 2.958692 3.985370 1.486877 10 H 3.296742 4.160517 3.789514 4.852517 2.063509 11 H 2.937822 3.544306 3.585865 4.506750 2.181204 12 C 2.636157 3.612134 2.339367 3.224027 2.412693 13 H 2.786262 3.562849 2.413730 3.051807 2.953444 14 H 3.687501 4.683784 3.297605 4.119826 3.267068 15 O 5.168543 6.141837 4.957717 5.783209 4.405143 16 C 3.182131 4.052460 2.951456 3.692139 2.920216 17 C 3.104928 3.930629 3.423018 4.356825 2.282751 18 H 3.397593 4.055073 3.202982 3.726417 3.418807 19 H 3.565442 4.169447 4.127714 4.995757 2.746999 20 C 4.345203 5.267310 4.502582 5.471738 3.313275 21 C 4.525196 5.472408 4.049205 4.713435 4.149408 22 O 4.968066 5.846261 5.314831 6.348239 3.708554 23 O 5.303644 6.230060 4.540429 4.984002 5.162143 6 7 8 9 10 6 H 0.000000 7 C 3.647700 0.000000 8 H 4.724105 1.078387 0.000000 9 C 2.167124 2.576857 3.475919 0.000000 10 H 2.559105 3.154823 3.966211 1.084040 0.000000 11 H 2.499729 3.408132 4.242987 1.082399 1.764153 12 C 3.386729 1.560011 2.158996 1.540614 2.201579 13 H 3.817000 2.095314 2.510143 2.161576 3.032938 14 H 4.199973 2.226358 2.444377 2.136608 2.349821 15 O 5.093573 3.913928 4.133292 4.376251 3.795592 16 C 3.698163 2.405910 2.939099 3.542785 3.542766 17 C 2.820568 2.959204 3.751658 2.948154 2.711679 18 H 4.044935 3.054022 3.547515 4.339289 4.444214 19 H 2.906738 3.910776 4.739891 3.675958 3.407960 20 C 3.847928 3.635566 4.199414 3.338604 2.650025 21 C 4.974380 3.106231 3.204004 4.360291 4.120376 22 O 4.040254 4.453535 5.059920 3.438538 2.469570 23 O 6.056674 3.590217 3.314410 5.313461 5.169557 11 12 13 14 15 11 H 0.000000 12 C 2.143719 0.000000 13 H 2.300340 1.083955 0.000000 14 H 2.659506 1.082253 1.773318 0.000000 15 O 5.399608 4.309383 5.368969 4.088129 0.000000 16 C 4.605807 3.413070 4.287041 3.809185 2.407569 17 C 3.968030 3.405751 4.351840 3.806058 2.460066 18 H 5.353226 4.249757 5.000100 4.773158 3.213628 19 H 4.589810 4.363337 5.249451 4.826191 3.093717 20 C 4.319697 3.729838 4.801318 3.690524 1.433464 21 C 5.434646 3.984560 4.937054 3.982454 1.425829 22 O 4.220684 4.127003 5.165794 3.947691 2.344150 23 O 6.361057 4.639169 5.474818 4.551530 2.342866 16 17 18 19 20 16 C 0.000000 17 C 1.350551 0.000000 18 H 1.077837 2.007229 0.000000 19 H 2.091898 1.078108 2.272015 0.000000 20 C 2.263168 1.537301 3.138191 2.149004 0.000000 21 C 1.509678 2.342100 2.192159 3.081862 2.225425 22 O 3.448926 2.482569 4.314296 2.871398 1.243310 23 O 2.468380 3.535984 2.862885 4.244680 3.418493 21 22 23 21 C 0.000000 22 O 3.407459 0.000000 23 O 1.243078 4.540431 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.473247 -0.307644 -0.950419 2 1 0 3.279577 -0.338798 -1.664454 3 6 0 2.113493 -1.464264 -0.212632 4 1 0 2.577806 -2.427919 -0.334241 5 6 0 1.721311 0.891929 -0.731777 6 1 0 2.073635 1.646570 -1.420323 7 6 0 1.110916 -1.183310 0.670291 8 1 0 0.813330 -1.971541 1.343383 9 6 0 1.706973 1.323577 0.690994 10 1 0 0.833424 1.956746 0.796586 11 1 0 2.581694 1.871532 1.016870 12 6 0 1.610482 0.027295 1.517937 13 1 0 2.601407 -0.279169 1.832748 14 1 0 0.995694 0.232419 2.384673 15 8 0 -2.514348 0.241759 0.288888 16 6 0 -0.674449 -0.770412 -0.888680 17 6 0 -0.506313 0.553225 -1.097731 18 1 0 -0.653420 -1.314114 -1.819099 19 1 0 -0.665444 0.941565 -2.090799 20 6 0 -1.524610 1.187460 -0.136423 21 6 0 -1.905971 -1.003225 -0.047087 22 8 0 -1.536884 2.371868 0.241528 23 8 0 -2.347290 -2.094262 0.353062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2379332 0.7236917 0.5703857 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.5485510895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.005879 -0.000461 0.007061 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.895581297980E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025857539 -0.003045361 -0.011195007 2 1 -0.011656555 0.007401478 -0.010071779 3 6 -0.052782412 -0.008123225 -0.031670224 4 1 -0.000777516 0.015118740 -0.006298301 5 6 -0.033879635 0.032143843 0.027038212 6 1 -0.007892397 -0.018126024 -0.022667003 7 6 0.025613415 -0.025378167 0.050821212 8 1 0.026392402 0.003687847 -0.014574333 9 6 0.038046767 0.033120731 -0.021414400 10 1 0.015173128 -0.025645201 -0.005234266 11 1 -0.021385447 -0.005224844 0.013821408 12 6 0.005847059 -0.015837552 -0.053401286 13 1 -0.007200326 0.007572028 0.025047431 14 1 0.022893120 -0.008762803 0.003669088 15 8 -0.035337545 0.019432539 0.019411057 16 6 0.042009910 0.034478753 0.000698291 17 6 0.004732075 -0.060792223 0.007020910 18 1 0.000576894 0.038736320 0.010649693 19 1 -0.034773466 -0.005055191 0.003618823 20 6 -0.028187978 -0.053098397 0.015527310 21 6 0.028754667 0.036882755 0.022396020 22 8 0.029292461 0.045264474 -0.014920451 23 8 -0.031316161 -0.044750520 -0.008272405 ------------------------------------------------------------------- Cartesian Forces: Max 0.060792223 RMS 0.026164175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066929682 RMS 0.014505552 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 --- -0.10783 -0.00204 0.00170 0.00344 0.00695 Eigenvalues --- 0.00814 0.00952 0.01099 0.01569 0.01693 Eigenvalues --- 0.01835 0.02188 0.02439 0.02701 0.02901 Eigenvalues --- 0.03165 0.03296 0.03360 0.03485 0.03753 Eigenvalues --- 0.03881 0.04091 0.04258 0.04353 0.04785 Eigenvalues --- 0.04838 0.06280 0.06675 0.07019 0.07327 Eigenvalues --- 0.08564 0.10046 0.10298 0.10831 0.11160 Eigenvalues --- 0.12091 0.13107 0.15230 0.18160 0.21773 Eigenvalues --- 0.23495 0.26800 0.29487 0.31411 0.32716 Eigenvalues --- 0.36262 0.38581 0.39085 0.39919 0.40029 Eigenvalues --- 0.40385 0.40491 0.40716 0.40854 0.41055 Eigenvalues --- 0.43474 0.44310 0.47070 0.50627 0.71491 Eigenvalues --- 0.74321 0.94805 0.95802 Eigenvectors required to have negative eigenvalues: R8 R11 R3 R2 R19 1 0.63056 0.62319 -0.15539 0.13944 -0.11163 R5 D73 D6 D15 D85 1 -0.10782 -0.10000 -0.09093 0.07526 0.07423 RFO step: Lambda0=7.059622403D-03 Lambda=-9.89670702D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.04557269 RMS(Int)= 0.00114386 Iteration 2 RMS(Cart)= 0.00134566 RMS(Int)= 0.00064077 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00064077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03616 0.01393 0.00000 0.01190 0.01190 2.04806 R2 2.68016 0.00056 0.00000 0.00370 0.00395 2.68412 R3 2.70712 -0.00440 0.00000 -0.04075 -0.04083 2.66629 R4 2.03442 0.01343 0.00000 0.01060 0.01060 2.04502 R5 2.57977 0.05050 0.00000 0.01623 0.01652 2.59629 R6 2.04205 0.02003 0.00000 0.01345 0.01345 2.05550 R7 2.80979 0.01381 0.00000 0.00071 0.00188 2.81167 R8 4.31377 -0.03020 0.00000 0.16073 0.16108 4.47486 R9 2.03786 0.01959 0.00000 0.01507 0.01507 2.05292 R10 2.94799 -0.01160 0.00000 -0.03236 -0.03340 2.91459 R11 4.54651 -0.03310 0.00000 -0.14054 -0.14142 4.40509 R12 2.04854 0.02875 0.00000 0.02072 0.02072 2.06926 R13 2.04544 0.02466 0.00000 0.01945 0.01945 2.06489 R14 2.91134 0.00179 0.00000 -0.00549 -0.00514 2.90620 R15 2.04838 0.02648 0.00000 0.02118 0.02118 2.06956 R16 2.04516 0.02385 0.00000 0.01825 0.01825 2.06341 R17 2.70885 -0.02091 0.00000 -0.01434 -0.01431 2.69454 R18 2.69443 -0.01283 0.00000 -0.01472 -0.01482 2.67961 R19 2.55217 0.06693 0.00000 0.02098 0.02102 2.57319 R20 2.03682 0.02058 0.00000 0.01247 0.01247 2.04929 R21 2.85288 -0.01798 0.00000 -0.00808 -0.00809 2.84479 R22 2.03733 0.01786 0.00000 0.00827 0.00827 2.04559 R23 2.90508 -0.01345 0.00000 -0.02758 -0.02760 2.87748 R24 2.34952 -0.05252 0.00000 -0.02051 -0.02051 2.32900 R25 2.34908 -0.05214 0.00000 -0.02040 -0.02040 2.32867 A1 2.10711 0.00034 0.00000 -0.00297 -0.00276 2.10435 A2 2.11549 -0.00280 0.00000 0.00322 0.00342 2.11890 A3 2.06048 0.00248 0.00000 -0.00044 -0.00094 2.05954 A4 2.16737 -0.00412 0.00000 -0.01416 -0.01413 2.15324 A5 1.93359 0.00331 0.00000 0.01989 0.01982 1.95341 A6 2.18220 0.00080 0.00000 -0.00570 -0.00567 2.17653 A7 1.89272 0.00238 0.00000 0.03405 0.03314 1.92586 A8 1.97599 0.01378 0.00000 0.03964 0.03727 2.01326 A9 1.94283 -0.00231 0.00000 -0.01660 -0.01598 1.92684 A10 1.99338 0.00864 0.00000 0.01915 0.01646 2.00985 A11 1.89614 -0.00523 0.00000 -0.00230 -0.00247 1.89368 A12 1.75897 -0.01953 0.00000 -0.08435 -0.08346 1.67551 A13 2.04420 0.01446 0.00000 0.00978 0.00928 2.05348 A14 1.85037 0.01346 0.00000 0.02925 0.02833 1.87870 A15 1.73272 -0.02353 0.00000 0.00026 0.00142 1.73415 A16 1.89278 0.00231 0.00000 0.00920 0.00913 1.90191 A17 1.90192 -0.00615 0.00000 -0.02781 -0.02791 1.87401 A18 2.04490 -0.00077 0.00000 -0.02053 -0.02144 2.02346 A19 1.84475 0.00386 0.00000 0.01353 0.01297 1.85772 A20 2.01226 -0.00916 0.00000 -0.02218 -0.02207 1.99019 A21 1.84415 0.00947 0.00000 0.01465 0.01551 1.85965 A22 1.90308 0.00103 0.00000 -0.00111 -0.00090 1.90218 A23 1.97001 -0.00524 0.00000 -0.00864 -0.00854 1.96148 A24 1.89122 -0.00018 0.00000 0.00334 0.00267 1.89389 A25 1.96206 0.00128 0.00000 0.00312 0.00202 1.96407 A26 1.80406 0.00264 0.00000 0.00532 0.00532 1.80938 A27 1.98267 -0.00548 0.00000 -0.00818 -0.00759 1.97508 A28 1.91402 -0.00684 0.00000 -0.01067 -0.01046 1.90356 A29 1.88176 0.00870 0.00000 0.01322 0.01364 1.89540 A30 1.91803 -0.00110 0.00000 -0.00414 -0.00425 1.91378 A31 1.78394 0.03466 0.00000 0.02449 0.02455 1.80849 A32 1.74783 -0.00364 0.00000 0.04684 0.04667 1.79451 A33 2.04688 -0.00493 0.00000 -0.06430 -0.06513 1.98175 A34 1.79021 -0.00610 0.00000 -0.01753 -0.01725 1.77297 A35 1.93728 0.01137 0.00000 0.02783 0.02909 1.96637 A36 1.91664 -0.00804 0.00000 -0.01177 -0.01174 1.90490 A37 2.00352 0.00821 0.00000 0.01910 0.01762 2.02114 A38 1.81532 -0.00510 0.00000 -0.05021 -0.04977 1.76554 A39 1.81137 -0.01293 0.00000 -0.04344 -0.04250 1.76887 A40 2.07709 0.00456 0.00000 0.02002 0.01967 2.09675 A41 2.06830 0.00992 0.00000 0.03385 0.03157 2.09987 A42 1.79783 -0.00101 0.00000 0.01371 0.01358 1.81141 A43 1.90670 0.00562 0.00000 0.02790 0.02705 1.93374 A44 1.95056 -0.01435 0.00000 -0.01741 -0.01742 1.93314 A45 2.13113 -0.01517 0.00000 -0.02976 -0.02984 2.10129 A46 2.20142 0.02957 0.00000 0.04741 0.04732 2.24874 A47 1.92279 -0.01183 0.00000 -0.01070 -0.01067 1.91212 A48 2.14009 -0.01519 0.00000 -0.02467 -0.02469 2.11540 A49 2.21982 0.02698 0.00000 0.03541 0.03540 2.25522 D1 -0.03965 -0.00217 0.00000 0.01212 0.01209 -0.02757 D2 3.09550 -0.00473 0.00000 0.01837 0.01815 3.11364 D3 3.08601 -0.00083 0.00000 -0.00163 -0.00174 3.08427 D4 -0.06202 -0.00339 0.00000 0.00462 0.00432 -0.05770 D5 0.05793 0.00206 0.00000 0.00338 0.00385 0.06179 D6 -2.17333 -0.02171 0.00000 -0.07925 -0.07982 -2.25315 D7 2.14292 -0.00426 0.00000 0.01221 0.01204 2.15496 D8 -3.06766 0.00068 0.00000 0.01725 0.01786 -3.04980 D9 0.98427 -0.02308 0.00000 -0.06538 -0.06581 0.91845 D10 -0.98267 -0.00563 0.00000 0.02608 0.02605 -0.95662 D11 -3.05498 -0.00639 0.00000 -0.00757 -0.00748 -3.06245 D12 -0.94086 0.01631 0.00000 0.03323 0.03372 -0.90715 D13 1.18639 0.01011 0.00000 0.02151 0.02125 1.20764 D14 0.08011 -0.00900 0.00000 -0.00130 -0.00136 0.07875 D15 2.19422 0.01370 0.00000 0.03951 0.03984 2.23406 D16 -1.96171 0.00750 0.00000 0.02779 0.02737 -1.93434 D17 -2.75750 0.01110 0.00000 0.04273 0.04341 -2.71409 D18 1.42253 0.01258 0.00000 0.04787 0.04876 1.47129 D19 -0.66529 0.01156 0.00000 0.04649 0.04778 -0.61750 D20 1.34795 -0.01103 0.00000 -0.05367 -0.05395 1.29400 D21 -0.75520 -0.00956 0.00000 -0.04853 -0.04861 -0.80381 D22 -2.84302 -0.01058 0.00000 -0.04990 -0.04959 -2.89261 D23 -0.68112 0.00301 0.00000 -0.00906 -0.00920 -0.69032 D24 -2.78427 0.00449 0.00000 -0.00391 -0.00386 -2.78813 D25 1.41110 0.00347 0.00000 -0.00529 -0.00484 1.40626 D26 0.43496 0.00611 0.00000 0.00023 0.00157 0.43654 D27 -1.73949 0.00338 0.00000 0.00600 0.00564 -1.73385 D28 2.42123 0.00355 0.00000 -0.00817 -0.00745 2.41377 D29 2.51791 0.00432 0.00000 0.03068 0.03107 2.54899 D30 0.34346 0.00158 0.00000 0.03645 0.03514 0.37860 D31 -1.77901 0.00175 0.00000 0.02228 0.02205 -1.75696 D32 -1.66528 0.00213 0.00000 0.00910 0.00924 -1.65604 D33 2.44345 -0.00061 0.00000 0.01487 0.01331 2.45676 D34 0.32099 -0.00043 0.00000 0.00070 0.00022 0.32120 D35 1.19607 -0.02493 0.00000 -0.04612 -0.04643 1.14964 D36 -0.86649 -0.01901 0.00000 -0.03815 -0.03816 -0.90464 D37 -2.94420 -0.01653 0.00000 -0.03231 -0.03247 -2.97668 D38 -2.87806 0.00249 0.00000 -0.01029 -0.01037 -2.88843 D39 1.34257 0.00841 0.00000 -0.00231 -0.00210 1.34047 D40 -0.73514 0.01089 0.00000 0.00352 0.00358 -0.73156 D41 -0.71723 -0.00444 0.00000 -0.05535 -0.05555 -0.77278 D42 -2.77979 0.00148 0.00000 -0.04738 -0.04728 -2.82707 D43 1.42568 0.00396 0.00000 -0.04154 -0.04160 1.38408 D44 -1.55203 -0.00075 0.00000 -0.00776 -0.00735 -1.55938 D45 0.54448 0.00823 0.00000 0.02682 0.02580 0.57028 D46 2.75676 0.01074 0.00000 -0.00509 -0.00431 2.75245 D47 2.58438 -0.00247 0.00000 -0.00739 -0.00713 2.57725 D48 -1.60230 0.00651 0.00000 0.02719 0.02603 -1.57627 D49 0.60999 0.00901 0.00000 -0.00472 -0.00409 0.60590 D50 0.42821 0.00017 0.00000 0.01908 0.01854 0.44675 D51 2.52471 0.00915 0.00000 0.05366 0.05169 2.57641 D52 -1.54618 0.01166 0.00000 0.02175 0.02158 -1.52460 D53 -0.31944 -0.00281 0.00000 -0.01743 -0.01678 -0.33622 D54 1.67706 -0.00303 0.00000 -0.01566 -0.01553 1.66153 D55 -2.51814 -0.00311 0.00000 -0.01891 -0.01864 -2.53679 D56 1.68836 0.00481 0.00000 0.00313 0.00369 1.69205 D57 -2.59832 0.00459 0.00000 0.00491 0.00494 -2.59339 D58 -0.51034 0.00451 0.00000 0.00166 0.00182 -0.50852 D59 -2.48532 0.00263 0.00000 -0.00147 -0.00105 -2.48637 D60 -0.48882 0.00241 0.00000 0.00030 0.00020 -0.48862 D61 1.59917 0.00234 0.00000 -0.00295 -0.00292 1.59625 D62 0.29458 0.00509 0.00000 0.00491 0.00506 0.29964 D63 -2.85963 0.00976 0.00000 0.02444 0.02367 -2.83595 D64 -0.17576 -0.00448 0.00000 -0.00312 -0.00332 -0.17909 D65 2.93458 -0.00511 0.00000 -0.00090 -0.00125 2.93333 D66 0.48441 0.01231 0.00000 0.01337 0.01299 0.49740 D67 2.48308 -0.00232 0.00000 -0.05903 -0.05980 2.42328 D68 -1.69363 0.00997 0.00000 0.00729 0.00728 -1.68635 D69 -1.68969 0.01477 0.00000 0.04788 0.04706 -1.64263 D70 0.30898 0.00013 0.00000 -0.02452 -0.02574 0.28325 D71 2.41545 0.01242 0.00000 0.04180 0.04134 2.45680 D72 2.35937 0.00157 0.00000 0.01079 0.01033 2.36970 D73 -1.92514 -0.01306 0.00000 -0.06160 -0.06247 -1.98761 D74 0.18133 -0.00077 0.00000 0.00471 0.00461 0.18595 D75 1.83444 -0.00701 0.00000 0.03979 0.03987 1.87430 D76 -1.27412 -0.00535 0.00000 0.03885 0.03904 -1.23508 D77 -0.01199 0.00240 0.00000 -0.00081 -0.00061 -0.01260 D78 -3.12055 0.00406 0.00000 -0.00174 -0.00144 -3.12198 D79 -2.20890 -0.01265 0.00000 -0.04345 -0.04437 -2.25327 D80 0.96573 -0.01099 0.00000 -0.04438 -0.04519 0.92053 D81 -2.30523 0.00745 0.00000 0.03960 0.03958 -2.26565 D82 0.84960 0.00296 0.00000 0.01981 0.01971 0.86930 D83 -0.30956 0.00266 0.00000 -0.00328 -0.00324 -0.31279 D84 2.84526 -0.00183 0.00000 -0.02307 -0.02311 2.82216 D85 1.90405 0.01697 0.00000 0.06082 0.06035 1.96440 D86 -1.22431 0.01248 0.00000 0.04103 0.04049 -1.18383 Item Value Threshold Converged? Maximum Force 0.066930 0.000450 NO RMS Force 0.014506 0.000300 NO Maximum Displacement 0.212449 0.001800 NO RMS Displacement 0.045828 0.001200 NO Predicted change in Energy=-3.291183D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033194 1.667066 5.974054 2 1 0 -0.926404 2.169769 5.941587 3 6 0 1.215195 2.386626 6.294314 4 1 0 1.229101 3.450265 6.493278 5 6 0 0.155463 0.295549 5.666245 6 1 0 -0.804279 -0.108479 5.351911 7 6 0 2.320991 1.571644 6.319133 8 1 0 3.264876 2.011711 6.628325 9 6 0 0.886108 -0.520648 6.673092 10 1 0 1.282177 -1.390384 6.138564 11 1 0 0.263820 -0.866021 7.502219 12 6 0 1.999953 0.376071 7.239099 13 1 0 1.645484 0.847441 8.161891 14 1 0 2.871226 -0.245485 7.455475 15 8 0 4.037731 -0.699746 3.728584 16 6 0 2.489031 1.091303 4.044286 17 6 0 1.714695 -0.020974 3.912394 18 1 0 2.164496 1.904654 3.404646 19 1 0 1.056864 -0.130778 3.059770 20 6 0 2.713858 -1.168266 3.975601 21 6 0 3.938010 0.701172 3.923951 22 8 0 2.507540 -2.361117 4.206867 23 8 0 4.944365 1.407762 4.004534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083786 0.000000 3 C 1.420374 2.181258 0.000000 4 H 2.208979 2.567145 1.082178 0.000000 5 C 1.410940 2.181501 2.426953 3.433499 0.000000 6 H 2.059364 2.356490 3.345436 4.254646 1.087726 7 C 2.315643 3.323532 1.373898 2.179854 2.596958 8 H 3.315211 4.250108 2.110288 2.496408 3.679573 9 C 2.449941 3.325453 2.950257 3.989753 1.487871 10 H 3.306814 4.194200 3.780813 4.853918 2.082052 11 H 2.967323 3.615000 3.597758 4.536524 2.175267 12 C 2.671170 3.669394 2.356012 3.255938 2.425386 13 H 2.838644 3.645944 2.458065 3.119670 2.958546 14 H 3.729194 4.748400 3.319449 4.157038 3.296882 15 O 5.165293 6.146066 4.906666 5.723157 4.451646 16 C 3.175948 4.053151 2.891910 3.626250 2.951190 17 C 3.150772 3.986525 3.423387 4.352730 2.367992 18 H 3.346753 4.007495 3.079553 3.578201 3.426407 19 H 3.573960 4.186972 4.101788 4.964122 2.790698 20 C 4.383934 5.315927 4.501075 5.465714 3.398003 21 C 4.514805 5.467188 3.984105 4.636501 4.184230 22 O 5.046940 5.943917 5.344966 6.374500 3.836657 23 O 5.297721 6.228865 4.484192 4.916182 5.189594 6 7 8 9 10 6 H 0.000000 7 C 3.677722 0.000000 8 H 4.762610 1.086360 0.000000 9 C 2.184676 2.561614 3.474678 0.000000 10 H 2.572042 3.144097 3.968023 1.095003 0.000000 11 H 2.517644 3.402037 4.248690 1.092691 1.780888 12 C 3.414671 1.542335 2.156013 1.537895 2.201532 13 H 3.848520 2.092018 2.515905 2.159825 3.038701 14 H 4.237109 2.212689 2.435995 2.151403 2.360111 15 O 5.140997 3.849332 4.044478 4.316820 3.725327 16 C 3.741023 2.331072 2.850675 3.475396 3.464284 17 C 2.902602 2.948969 3.729765 2.925352 2.649186 18 H 4.081442 2.937621 3.407991 4.266041 4.371506 19 H 2.952670 3.888406 4.711705 3.638304 3.334118 20 C 3.923604 3.626789 4.177657 3.322129 2.603355 21 C 5.018357 3.018173 3.079653 4.285409 4.041356 22 O 4.165772 4.468007 5.055556 3.478310 2.485013 23 O 6.096008 3.502331 3.173282 5.225842 5.078910 11 12 13 14 15 11 H 0.000000 12 C 2.150856 0.000000 13 H 2.297849 1.095163 0.000000 14 H 2.680637 1.091910 1.787723 0.000000 15 O 5.339510 4.199243 5.269805 3.931514 0.000000 16 C 4.554117 3.310225 4.210192 3.683651 2.388722 17 C 3.963077 3.362437 4.337875 3.733817 2.427141 18 H 5.298991 4.131183 4.900863 4.640235 3.224414 19 H 4.572183 4.314291 5.228291 4.756815 3.107508 20 C 4.304773 3.680361 4.767549 3.603583 1.425892 21 C 5.362813 3.853825 4.820499 3.808655 1.417986 22 O 4.257809 4.116343 5.165288 3.893793 2.308764 23 O 6.269879 4.494036 5.336684 4.352025 2.310785 16 17 18 19 20 16 C 0.000000 17 C 1.361672 0.000000 18 H 1.084436 2.041610 0.000000 19 H 2.124584 1.082482 2.342812 0.000000 20 C 2.271765 1.522695 3.173425 2.158879 0.000000 21 C 1.505397 2.337682 2.205311 3.120889 2.235176 22 O 3.456296 2.488290 4.354084 2.897362 1.232455 23 O 2.475962 3.532781 2.886943 4.286298 3.407627 21 22 23 21 C 0.000000 22 O 3.391740 0.000000 23 O 1.232280 4.492606 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.525964 -0.250962 -0.916330 2 1 0 3.350348 -0.282191 -1.619186 3 6 0 2.123741 -1.423029 -0.222114 4 1 0 2.586272 -2.390262 -0.369203 5 6 0 1.798146 0.936215 -0.689078 6 1 0 2.149783 1.727276 -1.347655 7 6 0 1.088763 -1.174868 0.646697 8 1 0 0.756945 -1.991255 1.281982 9 6 0 1.642356 1.324517 0.738757 10 1 0 0.742985 1.946667 0.794351 11 1 0 2.488550 1.886029 1.142037 12 6 0 1.499984 0.016750 1.535372 13 1 0 2.482139 -0.275437 1.921869 14 1 0 0.814237 0.188755 2.367498 15 8 0 -2.490196 0.181911 0.237363 16 6 0 -0.609092 -0.758537 -0.895332 17 6 0 -0.506623 0.583375 -1.102515 18 1 0 -0.512619 -1.331320 -1.811091 19 1 0 -0.609085 0.991632 -2.099809 20 6 0 -1.550771 1.175908 -0.165894 21 6 0 -1.839005 -1.038688 -0.073718 22 8 0 -1.650348 2.332477 0.248087 23 8 0 -2.270748 -2.116136 0.340069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2451156 0.7306726 0.5757139 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.5866801097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 -0.006726 0.010076 -0.009963 Ang= -1.80 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) = 0.565881531324E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021521537 0.000716790 -0.009273955 2 1 -0.007548733 0.006000999 -0.009813364 3 6 -0.037344767 -0.009985346 -0.024294039 4 1 -0.000055701 0.010856429 -0.007336072 5 6 -0.033975704 0.020025045 0.030149146 6 1 -0.003194143 -0.015431058 -0.018896191 7 6 0.017831497 -0.011870358 0.047102426 8 1 0.019342105 0.002764064 -0.015081508 9 6 0.031956594 0.026100463 -0.021644942 10 1 0.010744687 -0.018728063 -0.002826862 11 1 -0.015657765 -0.003939583 0.009607627 12 6 0.002709950 -0.015028997 -0.042879124 13 1 -0.003478138 0.004153027 0.019159696 14 1 0.016403962 -0.006093925 0.001674011 15 8 -0.022750456 0.012369842 0.015160306 16 6 0.025133292 0.024085198 -0.006859251 17 6 0.010948998 -0.040378030 -0.002363577 18 1 0.000802736 0.030496649 0.014441851 19 1 -0.030111843 -0.003207381 0.007956458 20 6 -0.020949972 -0.035072270 0.011986787 21 6 0.016461414 0.023461285 0.021962483 22 8 0.018659603 0.026545350 -0.010007947 23 8 -0.017449152 -0.027840130 -0.007923959 ------------------------------------------------------------------- Cartesian Forces: Max 0.047102426 RMS 0.019624555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046992617 RMS 0.010619140 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.10567 -0.00165 0.00169 0.00341 0.00695 Eigenvalues --- 0.00813 0.00944 0.01100 0.01568 0.01702 Eigenvalues --- 0.01834 0.02185 0.02437 0.02673 0.02864 Eigenvalues --- 0.03169 0.03283 0.03342 0.03503 0.03742 Eigenvalues --- 0.03829 0.04090 0.04220 0.04341 0.04724 Eigenvalues --- 0.04832 0.06268 0.06672 0.06786 0.07315 Eigenvalues --- 0.08531 0.10023 0.10278 0.10782 0.11088 Eigenvalues --- 0.12054 0.13125 0.15333 0.18152 0.21791 Eigenvalues --- 0.23490 0.26853 0.29487 0.31408 0.32714 Eigenvalues --- 0.36225 0.38616 0.39140 0.39922 0.40031 Eigenvalues --- 0.40356 0.40493 0.40728 0.40860 0.41055 Eigenvalues --- 0.43532 0.44284 0.47011 0.50645 0.71449 Eigenvalues --- 0.74004 0.94805 0.96089 Eigenvectors required to have negative eigenvalues: R11 R8 R3 R2 R19 1 -0.63103 -0.62460 0.14972 -0.14135 0.10992 R5 D73 D6 D15 D67 1 0.10715 0.09927 0.08932 -0.07645 0.07228 RFO step: Lambda0=3.672877582D-03 Lambda=-7.56226202D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.04852831 RMS(Int)= 0.00118706 Iteration 2 RMS(Cart)= 0.00135109 RMS(Int)= 0.00068714 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00068714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04806 0.00976 0.00000 0.00945 0.00945 2.05751 R2 2.68412 0.00026 0.00000 0.00267 0.00295 2.68706 R3 2.66629 -0.00095 0.00000 -0.02898 -0.02898 2.63731 R4 2.04502 0.00932 0.00000 0.00886 0.00886 2.05388 R5 2.59629 0.03381 0.00000 0.01059 0.01082 2.60711 R6 2.05550 0.01401 0.00000 0.00984 0.00984 2.06534 R7 2.81167 0.00966 0.00000 -0.00050 0.00066 2.81233 R8 4.47486 -0.02330 0.00000 0.14720 0.14747 4.62233 R9 2.05292 0.01363 0.00000 0.01169 0.01169 2.06461 R10 2.91459 -0.00756 0.00000 -0.02153 -0.02258 2.89201 R11 4.40509 -0.02695 0.00000 -0.16503 -0.16584 4.23925 R12 2.06926 0.02014 0.00000 0.01737 0.01737 2.08663 R13 2.06489 0.01745 0.00000 0.01696 0.01696 2.08185 R14 2.90620 0.00122 0.00000 -0.00591 -0.00560 2.90060 R15 2.06956 0.01906 0.00000 0.01831 0.01831 2.08787 R16 2.06341 0.01689 0.00000 0.01529 0.01529 2.07870 R17 2.69454 -0.01268 0.00000 -0.00426 -0.00425 2.69030 R18 2.67961 -0.00737 0.00000 -0.01067 -0.01080 2.66880 R19 2.57319 0.04699 0.00000 0.01686 0.01688 2.59007 R20 2.04929 0.01411 0.00000 0.00902 0.00902 2.05830 R21 2.84479 -0.01142 0.00000 -0.00249 -0.00250 2.84229 R22 2.04559 0.01236 0.00000 0.00537 0.00537 2.05097 R23 2.87748 -0.00838 0.00000 -0.02045 -0.02045 2.85703 R24 2.32900 -0.03069 0.00000 -0.01040 -0.01040 2.31860 R25 2.32867 -0.03073 0.00000 -0.01014 -0.01014 2.31854 A1 2.10435 0.00036 0.00000 -0.00307 -0.00292 2.10143 A2 2.11890 -0.00158 0.00000 0.00161 0.00175 2.12065 A3 2.05954 0.00123 0.00000 0.00105 0.00065 2.06019 A4 2.15324 -0.00333 0.00000 -0.01340 -0.01335 2.13989 A5 1.95341 0.00340 0.00000 0.02068 0.02054 1.97396 A6 2.17653 -0.00007 0.00000 -0.00727 -0.00722 2.16931 A7 1.92586 0.00314 0.00000 0.03633 0.03535 1.96121 A8 2.01326 0.01035 0.00000 0.03509 0.03227 2.04553 A9 1.92684 -0.00338 0.00000 -0.02541 -0.02476 1.90208 A10 2.00985 0.00547 0.00000 0.01623 0.01351 2.02336 A11 1.89368 -0.00468 0.00000 -0.00320 -0.00327 1.89041 A12 1.67551 -0.01486 0.00000 -0.08023 -0.07935 1.59616 A13 2.05348 0.01042 0.00000 0.01164 0.01105 2.06453 A14 1.87870 0.01141 0.00000 0.02961 0.02852 1.90722 A15 1.73415 -0.01876 0.00000 -0.00098 0.00025 1.73439 A16 1.90191 0.00307 0.00000 0.01227 0.01194 1.91385 A17 1.87401 -0.00533 0.00000 -0.03042 -0.03052 1.84348 A18 2.02346 -0.00226 0.00000 -0.02537 -0.02607 1.99739 A19 1.85772 0.00296 0.00000 0.01354 0.01296 1.87068 A20 1.99019 -0.00719 0.00000 -0.02217 -0.02207 1.96811 A21 1.85965 0.00779 0.00000 0.01745 0.01832 1.87797 A22 1.90218 0.00053 0.00000 -0.00319 -0.00300 1.89918 A23 1.96148 -0.00384 0.00000 -0.00916 -0.00913 1.95234 A24 1.89389 -0.00037 0.00000 0.00323 0.00260 1.89649 A25 1.96407 0.00069 0.00000 0.00292 0.00182 1.96590 A26 1.80938 0.00180 0.00000 0.00374 0.00372 1.81310 A27 1.97508 -0.00345 0.00000 -0.00652 -0.00591 1.96917 A28 1.90356 -0.00496 0.00000 -0.00795 -0.00774 1.89582 A29 1.89540 0.00650 0.00000 0.01170 0.01210 1.90750 A30 1.91378 -0.00118 0.00000 -0.00505 -0.00518 1.90860 A31 1.80849 0.02443 0.00000 0.01893 0.01892 1.82741 A32 1.79451 -0.00226 0.00000 0.05000 0.04984 1.84435 A33 1.98175 -0.00553 0.00000 -0.07582 -0.07661 1.90514 A34 1.77297 -0.00607 0.00000 -0.01840 -0.01818 1.75478 A35 1.96637 0.00982 0.00000 0.03451 0.03574 2.00212 A36 1.90490 -0.00566 0.00000 -0.01038 -0.01031 1.89458 A37 2.02114 0.00696 0.00000 0.01806 0.01610 2.03723 A38 1.76554 -0.00318 0.00000 -0.04635 -0.04591 1.71964 A39 1.76887 -0.01121 0.00000 -0.05163 -0.05047 1.71840 A40 2.09675 0.00202 0.00000 0.02008 0.01972 2.11647 A41 2.09987 0.00744 0.00000 0.03272 0.03007 2.12994 A42 1.81141 -0.00016 0.00000 0.01321 0.01308 1.82448 A43 1.93374 0.00519 0.00000 0.02965 0.02866 1.96241 A44 1.93314 -0.01062 0.00000 -0.01551 -0.01546 1.91768 A45 2.10129 -0.01130 0.00000 -0.02284 -0.02291 2.07837 A46 2.24874 0.02189 0.00000 0.03826 0.03817 2.28691 A47 1.91212 -0.00824 0.00000 -0.00741 -0.00740 1.90473 A48 2.11540 -0.01173 0.00000 -0.01931 -0.01933 2.09606 A49 2.25522 0.01994 0.00000 0.02681 0.02681 2.28203 D1 -0.02757 -0.00168 0.00000 0.01194 0.01191 -0.01565 D2 3.11364 -0.00301 0.00000 0.02042 0.02021 3.13386 D3 3.08427 -0.00137 0.00000 -0.00350 -0.00364 3.08064 D4 -0.05770 -0.00270 0.00000 0.00498 0.00466 -0.05304 D5 0.06179 0.00173 0.00000 0.00755 0.00817 0.06996 D6 -2.25315 -0.01904 0.00000 -0.08482 -0.08545 -2.33860 D7 2.15496 -0.00424 0.00000 0.01061 0.01039 2.16535 D8 -3.04980 0.00138 0.00000 0.02321 0.02399 -3.02581 D9 0.91845 -0.01939 0.00000 -0.06916 -0.06963 0.84882 D10 -0.95662 -0.00460 0.00000 0.02627 0.02620 -0.93042 D11 -3.06245 -0.00643 0.00000 -0.01033 -0.01024 -3.07270 D12 -0.90715 0.01485 0.00000 0.03946 0.03989 -0.86726 D13 1.20764 0.00787 0.00000 0.02205 0.02181 1.22945 D14 0.07875 -0.00778 0.00000 -0.00172 -0.00178 0.07697 D15 2.23406 0.01350 0.00000 0.04807 0.04835 2.28241 D16 -1.93434 0.00652 0.00000 0.03066 0.03028 -1.90406 D17 -2.71409 0.01078 0.00000 0.04787 0.04843 -2.66566 D18 1.47129 0.01240 0.00000 0.05587 0.05663 1.52792 D19 -0.61750 0.01183 0.00000 0.05314 0.05432 -0.56319 D20 1.29400 -0.01007 0.00000 -0.05911 -0.05927 1.23472 D21 -0.80381 -0.00845 0.00000 -0.05111 -0.05107 -0.85488 D22 -2.89261 -0.00902 0.00000 -0.05383 -0.05339 -2.94599 D23 -0.69032 0.00186 0.00000 -0.01579 -0.01597 -0.70629 D24 -2.78813 0.00348 0.00000 -0.00779 -0.00777 -2.79590 D25 1.40626 0.00292 0.00000 -0.01052 -0.01009 1.39617 D26 0.43654 0.00497 0.00000 0.00376 0.00518 0.44172 D27 -1.73385 0.00230 0.00000 0.00513 0.00484 -1.72901 D28 2.41377 0.00343 0.00000 -0.00368 -0.00287 2.41091 D29 2.54899 0.00378 0.00000 0.03085 0.03131 2.58029 D30 0.37860 0.00112 0.00000 0.03222 0.03097 0.40957 D31 -1.75696 0.00225 0.00000 0.02341 0.02326 -1.73370 D32 -1.65604 0.00180 0.00000 0.01230 0.01226 -1.64378 D33 2.45676 -0.00086 0.00000 0.01367 0.01192 2.46868 D34 0.32120 0.00027 0.00000 0.00486 0.00421 0.32541 D35 1.14964 -0.02042 0.00000 -0.05098 -0.05132 1.09832 D36 -0.90464 -0.01593 0.00000 -0.04518 -0.04524 -0.94988 D37 -2.97668 -0.01387 0.00000 -0.03810 -0.03830 -3.01498 D38 -2.88843 0.00271 0.00000 -0.00740 -0.00743 -2.89586 D39 1.34047 0.00720 0.00000 -0.00161 -0.00134 1.33913 D40 -0.73156 0.00927 0.00000 0.00548 0.00559 -0.72597 D41 -0.77278 -0.00348 0.00000 -0.05545 -0.05563 -0.82842 D42 -2.82707 0.00100 0.00000 -0.04966 -0.04955 -2.87662 D43 1.38408 0.00307 0.00000 -0.04258 -0.04261 1.34147 D44 -1.55938 -0.00123 0.00000 -0.00737 -0.00683 -1.56622 D45 0.57028 0.00625 0.00000 0.02644 0.02524 0.59552 D46 2.75245 0.00759 0.00000 -0.00603 -0.00510 2.74735 D47 2.57725 -0.00179 0.00000 -0.00781 -0.00738 2.56988 D48 -1.57627 0.00569 0.00000 0.02601 0.02470 -1.55157 D49 0.60590 0.00704 0.00000 -0.00646 -0.00565 0.60026 D50 0.44675 -0.00014 0.00000 0.01675 0.01627 0.46301 D51 2.57641 0.00734 0.00000 0.05056 0.04834 2.62475 D52 -1.52460 0.00868 0.00000 0.01810 0.01799 -1.50661 D53 -0.33622 -0.00138 0.00000 -0.01297 -0.01230 -0.34852 D54 1.66153 -0.00183 0.00000 -0.01161 -0.01146 1.65007 D55 -2.53679 -0.00232 0.00000 -0.01547 -0.01518 -2.55196 D56 1.69205 0.00485 0.00000 0.00903 0.00957 1.70162 D57 -2.59339 0.00440 0.00000 0.01039 0.01041 -2.58297 D58 -0.50852 0.00391 0.00000 0.00653 0.00669 -0.50182 D59 -2.48637 0.00284 0.00000 0.00142 0.00184 -2.48453 D60 -0.48862 0.00239 0.00000 0.00278 0.00267 -0.48594 D61 1.59625 0.00190 0.00000 -0.00108 -0.00104 1.59521 D62 0.29964 0.00333 0.00000 0.00371 0.00384 0.30348 D63 -2.83595 0.00674 0.00000 0.01869 0.01814 -2.81782 D64 -0.17909 -0.00341 0.00000 -0.00350 -0.00367 -0.18276 D65 2.93333 -0.00389 0.00000 -0.00020 -0.00059 2.93274 D66 0.49740 0.00936 0.00000 0.01234 0.01196 0.50936 D67 2.42328 -0.00352 0.00000 -0.06972 -0.07049 2.35279 D68 -1.68635 0.00857 0.00000 0.00493 0.00493 -1.68142 D69 -1.64263 0.01222 0.00000 0.05345 0.05261 -1.59002 D70 0.28325 -0.00066 0.00000 -0.02861 -0.02984 0.25340 D71 2.45680 0.01144 0.00000 0.04604 0.04558 2.50238 D72 2.36970 -0.00035 0.00000 0.00996 0.00949 2.37919 D73 -1.98761 -0.01322 0.00000 -0.07209 -0.07296 -2.06057 D74 0.18595 -0.00113 0.00000 0.00255 0.00246 0.18841 D75 1.87430 -0.00478 0.00000 0.04524 0.04527 1.91957 D76 -1.23508 -0.00350 0.00000 0.04268 0.04286 -1.19222 D77 -0.01260 0.00221 0.00000 0.00119 0.00134 -0.01126 D78 -3.12198 0.00350 0.00000 -0.00137 -0.00107 -3.12305 D79 -2.25327 -0.01208 0.00000 -0.05223 -0.05320 -2.30647 D80 0.92053 -0.01080 0.00000 -0.05479 -0.05561 0.86493 D81 -2.26565 0.00564 0.00000 0.03718 0.03712 -2.22853 D82 0.86930 0.00171 0.00000 0.02030 0.02025 0.88956 D83 -0.31279 0.00253 0.00000 -0.00161 -0.00159 -0.31438 D84 2.82216 -0.00140 0.00000 -0.01849 -0.01846 2.80370 D85 1.96440 0.01507 0.00000 0.06781 0.06734 2.03174 D86 -1.18383 0.01114 0.00000 0.05093 0.05047 -1.13336 Item Value Threshold Converged? Maximum Force 0.046993 0.000450 NO RMS Force 0.010619 0.000300 NO Maximum Displacement 0.225964 0.001800 NO RMS Displacement 0.048814 0.001200 NO Predicted change in Energy=-2.702403D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003808 1.681872 5.971027 2 1 0 -0.947034 2.210271 5.924626 3 6 0 1.206211 2.387369 6.251014 4 1 0 1.230700 3.461838 6.412854 5 6 0 0.091983 0.314519 5.705910 6 1 0 -0.864298 -0.110574 5.390753 7 6 0 2.317834 1.570909 6.283281 8 1 0 3.278297 2.014461 6.556093 9 6 0 0.891423 -0.511514 6.651086 10 1 0 1.269828 -1.380743 6.084961 11 1 0 0.298971 -0.874811 7.505888 12 6 0 2.033480 0.365624 7.182457 13 1 0 1.715350 0.817728 8.139062 14 1 0 2.922712 -0.259183 7.352417 15 8 0 4.032970 -0.683968 3.777025 16 6 0 2.476248 1.082907 4.099426 17 6 0 1.720180 -0.045552 3.916390 18 1 0 2.155790 1.945270 3.516323 19 1 0 1.026779 -0.145791 3.087487 20 6 0 2.714683 -1.182648 3.977529 21 6 0 3.929278 0.705677 4.006456 22 8 0 2.555556 -2.381647 4.183644 23 8 0 4.942745 1.387121 4.124109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088787 0.000000 3 C 1.421933 2.185030 0.000000 4 H 2.206526 2.558772 1.086865 0.000000 5 C 1.395606 2.172847 2.415647 3.420828 0.000000 6 H 2.074412 2.382894 3.356602 4.265658 1.092932 7 C 2.337634 3.346159 1.379621 2.185009 2.620360 8 H 3.342932 4.276740 2.127363 2.511587 3.710150 9 C 2.461967 3.363893 2.943242 3.994920 1.488218 10 H 3.315931 4.223217 3.772306 4.853827 2.098789 11 H 2.996589 3.683835 3.611040 4.568300 2.167319 12 C 2.705484 3.724020 2.374745 3.289877 2.439716 13 H 2.894219 3.732451 2.507534 3.194684 2.967958 14 H 3.767749 4.807465 3.341213 4.194244 3.324627 15 O 5.161879 6.147296 4.852246 5.655795 4.499884 16 C 3.158261 4.039946 2.818500 3.544383 2.975891 17 C 3.186136 4.029365 3.410827 4.332864 2.446029 18 H 3.275054 3.936707 2.928426 3.397890 3.422417 19 H 3.563933 4.182860 4.056722 4.910665 2.818132 20 C 4.419089 5.358288 4.493244 5.450161 3.479564 21 C 4.496867 5.451752 3.909120 4.546372 4.214971 22 O 5.120385 6.031987 5.370127 6.393039 3.956741 23 O 5.281201 6.213608 4.414284 4.829294 5.213680 6 7 8 9 10 6 H 0.000000 7 C 3.708093 0.000000 8 H 4.799467 1.092545 0.000000 9 C 2.198124 2.550767 3.476599 0.000000 10 H 2.578711 3.138454 3.972823 1.104195 0.000000 11 H 2.532004 3.398841 4.257509 1.101667 1.793757 12 C 3.440071 1.530387 2.158834 1.534933 2.199422 13 H 3.881950 2.091457 2.526018 2.158660 3.041561 14 H 4.267511 2.204124 2.435165 2.163717 2.365664 15 O 5.188076 3.782523 3.946425 4.261371 3.667018 16 C 3.775072 2.243315 2.747051 3.400708 3.386351 17 C 2.976156 2.927851 3.693158 2.895258 2.586166 18 H 4.106204 2.796866 3.241143 4.178654 4.294787 19 H 2.980343 3.850582 4.665538 3.584873 3.251005 20 C 3.994453 3.613316 4.145860 3.304936 2.562834 21 C 5.055781 2.920498 2.938935 4.207634 3.968124 22 O 4.279053 4.481929 5.047439 3.514969 2.503980 23 O 6.129374 3.403815 3.013053 5.138447 4.999633 11 12 13 14 15 11 H 0.000000 12 C 2.156805 0.000000 13 H 2.296024 1.104852 0.000000 14 H 2.699365 1.100001 1.798963 0.000000 15 O 5.280491 4.086144 5.162734 3.767830 0.000000 16 C 4.491901 3.196188 4.119217 3.547180 2.376799 17 C 3.948671 3.306723 4.310016 3.646643 2.403330 18 H 5.226591 3.993843 4.778604 4.490367 3.241090 19 H 4.536897 4.247796 5.188537 4.668731 3.130860 20 C 4.287160 3.623913 4.724249 3.505129 1.423644 21 C 5.284231 3.714387 4.689613 3.624857 1.412269 22 O 4.289527 4.100359 5.156286 3.831551 2.286965 23 O 6.173929 4.342899 5.182676 4.148834 2.288573 16 17 18 19 20 16 C 0.000000 17 C 1.370606 0.000000 18 H 1.089207 2.076820 0.000000 19 H 2.152831 1.085326 2.414768 0.000000 20 C 2.281326 1.511873 3.210754 2.171698 0.000000 21 C 1.504075 2.335074 2.218576 3.161329 2.245406 22 O 3.466485 2.495319 4.396288 2.921947 1.226949 23 O 2.485309 3.532793 2.906553 4.331189 3.404329 21 22 23 21 C 0.000000 22 O 3.383796 0.000000 23 O 1.226917 4.461595 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.573030 -0.199144 -0.875745 2 1 0 3.412804 -0.231684 -1.567972 3 6 0 2.124034 -1.385295 -0.232827 4 1 0 2.579105 -2.356123 -0.410813 5 6 0 1.872589 0.983502 -0.633987 6 1 0 2.221550 1.808911 -1.259628 7 6 0 1.059628 -1.170028 0.618086 8 1 0 0.688638 -2.012436 1.206618 9 6 0 1.578266 1.321868 0.785053 10 1 0 0.662242 1.938408 0.790137 11 1 0 2.391197 1.889387 1.265404 12 6 0 1.383796 0.003052 1.545924 13 1 0 2.345701 -0.282646 2.008324 14 1 0 0.628934 0.145617 2.333237 15 8 0 -2.467809 0.125669 0.187002 16 6 0 -0.538304 -0.741146 -0.896885 17 6 0 -0.499393 0.613350 -1.102765 18 1 0 -0.357609 -1.342404 -1.786947 19 1 0 -0.534856 1.045727 -2.097614 20 6 0 -1.574287 1.166215 -0.194633 21 6 0 -1.769900 -1.068565 -0.098005 22 8 0 -1.754790 2.297903 0.243666 23 8 0 -2.189208 -2.141774 0.323575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2521121 0.7399388 0.5811113 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.7513760301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 -0.006956 0.010704 -0.009291 Ang= -1.81 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) = 0.298952225326E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 0.018115960 0.003368527 -0.008032570 2 1 -0.004473568 0.004546059 -0.009065719 3 6 -0.027478606 -0.010130350 -0.017663689 4 1 0.000339718 0.007425868 -0.007664820 5 6 -0.030395076 0.011012011 0.030256084 6 1 -0.000065086 -0.012550511 -0.015211202 7 6 0.013091725 -0.004342857 0.043349950 8 1 0.013540834 0.002042250 -0.014419775 9 6 0.025746037 0.019856530 -0.020551159 10 1 0.007071999 -0.013284263 -0.000757360 11 1 -0.011036644 -0.002782306 0.006247832 12 6 0.000149770 -0.012452948 -0.033440945 13 1 -0.000712449 0.001623021 0.013918941 14 1 0.011059897 -0.003977494 0.000206138 15 8 -0.014891008 0.007024849 0.012727150 16 6 0.015538043 0.017513475 -0.012744802 17 6 0.013047244 -0.025877771 -0.007691713 18 1 0.000907684 0.022444599 0.015618189 19 1 -0.025255236 -0.002101832 0.010629244 20 6 -0.015323244 -0.023300759 0.009192121 21 6 0.009122999 0.014982051 0.019671455 22 8 0.012248655 0.016831110 -0.007512171 23 8 -0.010349648 -0.017869259 -0.007061178 ------------------------------------------------------------------- Cartesian Forces: Max 0.043349950 RMS 0.015312194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032045660 RMS 0.007818838 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 --- -0.10523 0.00138 0.00210 0.00340 0.00701 Eigenvalues --- 0.00822 0.00941 0.01100 0.01573 0.01735 Eigenvalues --- 0.01829 0.02181 0.02430 0.02713 0.02867 Eigenvalues --- 0.03164 0.03271 0.03331 0.03537 0.03749 Eigenvalues --- 0.03811 0.04087 0.04221 0.04324 0.04693 Eigenvalues --- 0.04816 0.06254 0.06667 0.06720 0.07313 Eigenvalues --- 0.08513 0.09999 0.10262 0.10747 0.11054 Eigenvalues --- 0.12022 0.13101 0.15332 0.18111 0.21784 Eigenvalues --- 0.23477 0.26851 0.29479 0.31383 0.32707 Eigenvalues --- 0.36286 0.38597 0.39134 0.39922 0.40031 Eigenvalues --- 0.40350 0.40491 0.40725 0.40856 0.41054 Eigenvalues --- 0.43572 0.44281 0.46979 0.50622 0.71385 Eigenvalues --- 0.73985 0.94805 0.96085 Eigenvectors required to have negative eigenvalues: R11 R8 R3 R2 R19 1 -0.63940 -0.61757 0.14707 -0.14215 0.10985 R5 D73 D6 D15 D67 1 0.10536 0.09941 0.08877 -0.07702 0.07265 RFO step: Lambda0=1.607080123D-03 Lambda=-5.68538723D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.06642014 RMS(Int)= 0.00230470 Iteration 2 RMS(Cart)= 0.00226861 RMS(Int)= 0.00137113 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00137113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00137113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05751 0.00650 0.00000 0.01331 0.01331 2.07082 R2 2.68706 -0.00084 0.00000 -0.00169 -0.00122 2.68584 R3 2.63731 0.00146 0.00000 -0.02231 -0.02287 2.61444 R4 2.05388 0.00621 0.00000 0.01302 0.01302 2.06690 R5 2.60711 0.02252 0.00000 0.00896 0.00986 2.61696 R6 2.06534 0.00932 0.00000 0.01394 0.01394 2.07928 R7 2.81233 0.00634 0.00000 0.00154 0.00222 2.81455 R8 4.62233 -0.01789 0.00000 -0.05036 -0.05105 4.57127 R9 2.06461 0.00913 0.00000 0.01350 0.01350 2.07811 R10 2.89201 -0.00528 0.00000 -0.04766 -0.04832 2.84369 R11 4.23925 -0.02004 0.00000 -0.03223 -0.03208 4.20718 R12 2.08663 0.01327 0.00000 0.02505 0.02505 2.11167 R13 2.08185 0.01170 0.00000 0.02528 0.02528 2.10713 R14 2.90060 0.00067 0.00000 -0.01147 -0.01086 2.88974 R15 2.08787 0.01292 0.00000 0.02794 0.02794 2.11581 R16 2.07870 0.01123 0.00000 0.02308 0.02308 2.10178 R17 2.69030 -0.00844 0.00000 -0.01487 -0.01550 2.67480 R18 2.66880 -0.00435 0.00000 -0.00673 -0.00716 2.66164 R19 2.59007 0.03205 0.00000 0.02947 0.02963 2.61970 R20 2.05830 0.00914 0.00000 0.00844 0.00844 2.06674 R21 2.84229 -0.00777 0.00000 -0.01924 -0.01885 2.82344 R22 2.05097 0.00821 0.00000 0.00924 0.00924 2.06021 R23 2.85703 -0.00566 0.00000 -0.02081 -0.02083 2.83619 R24 2.31860 -0.01930 0.00000 -0.01106 -0.01106 2.30754 R25 2.31854 -0.01915 0.00000 -0.01107 -0.01107 2.30747 A1 2.10143 0.00017 0.00000 -0.00427 -0.00369 2.09774 A2 2.12065 -0.00092 0.00000 -0.00134 -0.00054 2.12011 A3 2.06019 0.00075 0.00000 0.00453 0.00284 2.06302 A4 2.13989 -0.00248 0.00000 -0.01907 -0.01911 2.12078 A5 1.97396 0.00293 0.00000 0.03120 0.03096 2.00491 A6 2.16931 -0.00045 0.00000 -0.01236 -0.01253 2.15677 A7 1.96121 0.00336 0.00000 0.05514 0.05262 2.01383 A8 2.04553 0.00709 0.00000 0.03870 0.03382 2.07935 A9 1.90208 -0.00386 0.00000 -0.06194 -0.06113 1.84096 A10 2.02336 0.00301 0.00000 0.00910 0.00516 2.02852 A11 1.89041 -0.00411 0.00000 -0.03820 -0.03783 1.85258 A12 1.59616 -0.01051 0.00000 -0.04479 -0.04299 1.55318 A13 2.06453 0.00728 0.00000 0.03916 0.03166 2.09619 A14 1.90722 0.00896 0.00000 0.06310 0.05797 1.96519 A15 1.73439 -0.01467 0.00000 -0.09876 -0.09677 1.63762 A16 1.91385 0.00315 0.00000 0.04684 0.04371 1.95756 A17 1.84348 -0.00451 0.00000 -0.04461 -0.04385 1.79964 A18 1.99739 -0.00254 0.00000 -0.02614 -0.02440 1.97298 A19 1.87068 0.00219 0.00000 0.02208 0.02173 1.89241 A20 1.96811 -0.00538 0.00000 -0.03746 -0.03692 1.93120 A21 1.87797 0.00608 0.00000 0.03588 0.03545 1.91342 A22 1.89918 0.00007 0.00000 -0.01055 -0.01052 1.88865 A23 1.95234 -0.00266 0.00000 -0.01578 -0.01554 1.93680 A24 1.89649 -0.00039 0.00000 0.00529 0.00493 1.90142 A25 1.96590 0.00046 0.00000 0.00511 0.00407 1.96997 A26 1.81310 0.00115 0.00000 0.00305 0.00293 1.81603 A27 1.96917 -0.00207 0.00000 -0.00525 -0.00464 1.96454 A28 1.89582 -0.00337 0.00000 -0.00643 -0.00622 1.88960 A29 1.90750 0.00453 0.00000 0.01366 0.01402 1.92152 A30 1.90860 -0.00114 0.00000 -0.01181 -0.01192 1.89668 A31 1.82741 0.01646 0.00000 0.02749 0.02704 1.85445 A32 1.84435 -0.00171 0.00000 0.00174 0.00112 1.84547 A33 1.90514 -0.00521 0.00000 -0.06754 -0.06629 1.83885 A34 1.75478 -0.00541 0.00000 -0.06526 -0.06532 1.68946 A35 2.00212 0.00814 0.00000 0.06770 0.06625 2.06837 A36 1.89458 -0.00382 0.00000 -0.00625 -0.00729 1.88730 A37 2.03723 0.00543 0.00000 0.04592 0.04053 2.07777 A38 1.71964 -0.00148 0.00000 0.00563 0.00533 1.72497 A39 1.71840 -0.00942 0.00000 -0.09011 -0.08856 1.62985 A40 2.11647 0.00047 0.00000 -0.02866 -0.02879 2.08767 A41 2.12994 0.00536 0.00000 0.04032 0.03786 2.16780 A42 1.82448 -0.00011 0.00000 0.01297 0.01291 1.83739 A43 1.96241 0.00454 0.00000 0.04877 0.04437 2.00678 A44 1.91768 -0.00700 0.00000 -0.01581 -0.01564 1.90204 A45 2.07837 -0.00852 0.00000 -0.03628 -0.03647 2.04191 A46 2.28691 0.01547 0.00000 0.05162 0.05140 2.33831 A47 1.90473 -0.00547 0.00000 -0.01043 -0.00968 1.89505 A48 2.09606 -0.00869 0.00000 -0.03831 -0.03870 2.05736 A49 2.28203 0.01413 0.00000 0.04863 0.04825 2.33028 D1 -0.01565 -0.00138 0.00000 -0.01648 -0.01527 -0.03093 D2 3.13386 -0.00172 0.00000 0.01495 0.01622 -3.13311 D3 3.08064 -0.00164 0.00000 -0.04325 -0.04192 3.03872 D4 -0.05304 -0.00198 0.00000 -0.01183 -0.01043 -0.06346 D5 0.06996 0.00142 0.00000 -0.00783 -0.00518 0.06478 D6 -2.33860 -0.01602 0.00000 -0.13613 -0.13674 -2.47534 D7 2.16535 -0.00421 0.00000 -0.06249 -0.06214 2.10321 D8 -3.02581 0.00166 0.00000 0.01933 0.02191 -3.00390 D9 0.84882 -0.01578 0.00000 -0.10896 -0.10965 0.73917 D10 -0.93042 -0.00397 0.00000 -0.03532 -0.03506 -0.96547 D11 -3.07270 -0.00607 0.00000 -0.07122 -0.07196 3.13853 D12 -0.86726 0.01271 0.00000 0.08562 0.08794 -0.77932 D13 1.22945 0.00603 0.00000 0.03154 0.03191 1.26136 D14 0.07697 -0.00641 0.00000 -0.03915 -0.03971 0.03726 D15 2.28241 0.01237 0.00000 0.11770 0.12019 2.40260 D16 -1.90406 0.00570 0.00000 0.06361 0.06416 -1.83991 D17 -2.66566 0.00956 0.00000 0.07476 0.07523 -2.59042 D18 1.52792 0.01123 0.00000 0.09556 0.09612 1.62404 D19 -0.56319 0.01094 0.00000 0.08781 0.08966 -0.47353 D20 1.23472 -0.00873 0.00000 -0.07766 -0.07718 1.15754 D21 -0.85488 -0.00705 0.00000 -0.05686 -0.05629 -0.91117 D22 -2.94599 -0.00735 0.00000 -0.06461 -0.06276 -3.00875 D23 -0.70629 0.00087 0.00000 -0.01255 -0.01306 -0.71936 D24 -2.79590 0.00254 0.00000 0.00825 0.00783 -2.78808 D25 1.39617 0.00225 0.00000 0.00050 0.00136 1.39753 D26 0.44172 0.00411 0.00000 0.02315 0.02280 0.46452 D27 -1.72901 0.00157 0.00000 0.00476 0.00512 -1.72390 D28 2.41091 0.00310 0.00000 0.03134 0.03049 2.44140 D29 2.58029 0.00330 0.00000 0.02896 0.02932 2.60961 D30 0.40957 0.00076 0.00000 0.01057 0.01163 0.42120 D31 -1.73370 0.00229 0.00000 0.03715 0.03701 -1.69669 D32 -1.64378 0.00161 0.00000 0.01352 0.01339 -1.63038 D33 2.46868 -0.00093 0.00000 -0.00487 -0.00430 2.46438 D34 0.32541 0.00060 0.00000 0.02171 0.02108 0.34649 D35 1.09832 -0.01621 0.00000 -0.10146 -0.10271 0.99562 D36 -0.94988 -0.01311 0.00000 -0.09816 -0.09907 -1.04894 D37 -3.01498 -0.01140 0.00000 -0.08321 -0.08426 -3.09924 D38 -2.89586 0.00280 0.00000 0.03565 0.03641 -2.85945 D39 1.33913 0.00590 0.00000 0.03896 0.04005 1.37918 D40 -0.72597 0.00761 0.00000 0.05390 0.05485 -0.67112 D41 -0.82842 -0.00238 0.00000 -0.00512 -0.00528 -0.83369 D42 -2.87662 0.00072 0.00000 -0.00182 -0.00164 -2.87825 D43 1.34147 0.00243 0.00000 0.01312 0.01317 1.35464 D44 -1.56622 -0.00119 0.00000 -0.01176 -0.01085 -1.57707 D45 0.59552 0.00459 0.00000 0.03216 0.03131 0.62683 D46 2.74735 0.00558 0.00000 0.01946 0.02051 2.76786 D47 2.56988 -0.00106 0.00000 0.00537 0.00482 2.57469 D48 -1.55157 0.00472 0.00000 0.04930 0.04698 -1.50460 D49 0.60026 0.00571 0.00000 0.03659 0.03617 0.63643 D50 0.46301 -0.00035 0.00000 -0.00659 -0.00591 0.45710 D51 2.62475 0.00543 0.00000 0.03733 0.03625 2.66100 D52 -1.50661 0.00642 0.00000 0.02463 0.02545 -1.48116 D53 -0.34852 -0.00042 0.00000 -0.00163 -0.00078 -0.34929 D54 1.65007 -0.00083 0.00000 0.00102 0.00125 1.65132 D55 -2.55196 -0.00155 0.00000 -0.00909 -0.00874 -2.56071 D56 1.70162 0.00449 0.00000 0.03845 0.03901 1.74063 D57 -2.58297 0.00409 0.00000 0.04110 0.04103 -2.54194 D58 -0.50182 0.00336 0.00000 0.03099 0.03104 -0.47078 D59 -2.48453 0.00266 0.00000 0.01897 0.01961 -2.46492 D60 -0.48594 0.00226 0.00000 0.02162 0.02164 -0.46430 D61 1.59521 0.00153 0.00000 0.01151 0.01164 1.60685 D62 0.30348 0.00184 0.00000 -0.01484 -0.01426 0.28922 D63 -2.81782 0.00431 0.00000 0.00583 0.00530 -2.81252 D64 -0.18276 -0.00231 0.00000 -0.00219 -0.00275 -0.18550 D65 2.93274 -0.00284 0.00000 -0.00552 -0.00589 2.92685 D66 0.50936 0.00673 0.00000 0.02595 0.02574 0.53510 D67 2.35279 -0.00405 0.00000 -0.06722 -0.06809 2.28470 D68 -1.68142 0.00689 0.00000 0.05021 0.05030 -1.63112 D69 -1.59002 0.00961 0.00000 0.06902 0.06934 -1.52068 D70 0.25340 -0.00118 0.00000 -0.02416 -0.02449 0.22892 D71 2.50238 0.00977 0.00000 0.09327 0.09391 2.59629 D72 2.37919 -0.00163 0.00000 -0.04932 -0.04972 2.32947 D73 -2.06057 -0.01242 0.00000 -0.14249 -0.14355 -2.20411 D74 0.18841 -0.00147 0.00000 -0.02507 -0.02515 0.16325 D75 1.91957 -0.00354 0.00000 -0.00969 -0.00904 1.91053 D76 -1.19222 -0.00242 0.00000 -0.00397 -0.00320 -1.19541 D77 -0.01126 0.00190 0.00000 0.01839 0.01843 0.00717 D78 -3.12305 0.00303 0.00000 0.02411 0.02427 -3.09878 D79 -2.30647 -0.01091 0.00000 -0.11358 -0.11495 -2.42142 D80 0.86493 -0.00979 0.00000 -0.10786 -0.10911 0.75582 D81 -2.22853 0.00421 0.00000 0.02690 0.02700 -2.20152 D82 0.88956 0.00091 0.00000 0.00142 0.00115 0.89071 D83 -0.31438 0.00248 0.00000 0.02950 0.02881 -0.28557 D84 2.80370 -0.00081 0.00000 0.00402 0.00296 2.80666 D85 2.03174 0.01299 0.00000 0.13123 0.13252 2.16426 D86 -1.13336 0.00969 0.00000 0.10575 0.10667 -1.02669 Item Value Threshold Converged? Maximum Force 0.032046 0.000450 NO RMS Force 0.007819 0.000300 NO Maximum Displacement 0.299191 0.001800 NO RMS Displacement 0.066652 0.001200 NO Predicted change in Energy=-3.627133D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010353 1.675081 5.912266 2 1 0 -0.927743 2.228414 5.791242 3 6 0 1.219585 2.369678 6.186764 4 1 0 1.249299 3.460928 6.254528 5 6 0 0.071887 0.306563 5.718741 6 1 0 -0.862240 -0.163979 5.377165 7 6 0 2.339409 1.564053 6.308160 8 1 0 3.321432 2.012519 6.517512 9 6 0 0.933231 -0.514518 6.614402 10 1 0 1.319439 -1.386078 6.031375 11 1 0 0.343983 -0.905523 7.476508 12 6 0 2.083624 0.340915 7.146602 13 1 0 1.782799 0.752664 8.143373 14 1 0 2.994415 -0.283457 7.279434 15 8 0 3.966607 -0.657938 3.875077 16 6 0 2.440806 1.121018 4.128703 17 6 0 1.679784 -0.022503 3.941662 18 1 0 2.128285 2.043266 3.630795 19 1 0 0.909882 -0.128054 3.177020 20 6 0 2.652501 -1.162548 4.023295 21 6 0 3.882650 0.730823 4.094413 22 8 0 2.538719 -2.361324 4.225945 23 8 0 4.924788 1.349136 4.244833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095832 0.000000 3 C 1.421287 2.188015 0.000000 4 H 2.200314 2.544256 1.093756 0.000000 5 C 1.383503 2.167494 2.406802 3.409309 0.000000 6 H 2.104731 2.428847 3.377700 4.285827 1.100308 7 C 2.365072 3.373850 1.384838 2.188459 2.659013 8 H 3.382815 4.316198 2.157480 2.541807 3.756043 9 C 2.477709 3.415332 2.929754 4.004195 1.489395 10 H 3.331455 4.262869 3.760295 4.852648 2.125832 11 H 3.036064 3.778753 3.627266 4.623714 2.152426 12 C 2.757180 3.803681 2.404939 3.350579 2.467195 13 H 2.995040 3.880387 2.600051 3.344706 3.000845 14 H 3.822257 4.889534 3.373882 4.256323 3.365272 15 O 5.024447 5.996448 4.696434 5.478195 4.415677 16 C 3.065157 3.916310 2.699286 3.378461 2.967041 17 C 3.090643 3.909830 3.312823 4.203447 2.419013 18 H 3.134694 3.747148 2.732262 3.109077 3.406526 19 H 3.397355 3.970386 3.923409 4.739943 2.711360 20 C 4.312922 5.238550 4.382974 5.322021 3.419414 21 C 4.380742 5.316191 3.762405 4.365101 4.164174 22 O 5.052612 5.960891 5.288413 6.298919 3.928272 23 O 5.199831 6.116913 4.305941 4.691243 5.177837 6 7 8 9 10 6 H 0.000000 7 C 3.755450 0.000000 8 H 4.851870 1.099690 0.000000 9 C 2.208472 2.528157 3.478334 0.000000 10 H 2.584809 3.133723 3.974263 1.117450 0.000000 11 H 2.532213 3.383130 4.277832 1.115045 1.808551 12 C 3.473318 1.504818 2.173059 1.529184 2.193220 13 H 3.935527 2.082348 2.568667 2.159923 3.041291 14 H 4.301940 2.187624 2.441101 2.178103 2.361984 15 O 5.081144 3.674903 3.811832 4.089724 3.491033 16 C 3.757657 2.226341 2.697533 3.335635 3.341131 17 C 2.922767 2.924480 3.670331 2.818326 2.521128 18 H 4.106699 2.728095 3.123728 4.107593 4.263498 19 H 2.825305 3.835468 4.642899 3.459118 3.146063 20 C 3.896602 3.571132 4.092632 3.176424 2.420621 21 C 4.996008 2.824277 2.798057 4.074345 3.847485 22 O 4.209531 4.447914 4.999443 3.419505 2.386908 23 O 6.087806 3.314768 2.859352 5.002058 4.865354 11 12 13 14 15 11 H 0.000000 12 C 2.165363 0.000000 13 H 2.294447 1.119636 0.000000 14 H 2.729577 1.112216 1.813270 0.000000 15 O 5.114197 3.904640 4.997717 3.560203 0.000000 16 C 4.439745 3.137492 4.084879 3.493729 2.357347 17 C 3.880621 3.250662 4.273859 3.596815 2.374400 18 H 5.164165 3.906519 4.706206 4.413206 3.276523 19 H 4.405712 4.165956 5.118820 4.604262 3.179879 20 C 4.161730 3.512701 4.625955 3.390007 1.415441 21 C 5.161236 3.564321 4.561132 3.458625 1.408480 22 O 4.183585 4.004928 5.061085 3.721423 2.250222 23 O 6.042432 4.184374 5.042468 3.949747 2.254590 16 17 18 19 20 16 C 0.000000 17 C 1.386283 0.000000 18 H 1.093673 2.136631 0.000000 19 H 2.193082 1.090214 2.530819 0.000000 20 C 2.295779 1.500848 3.272017 2.196151 0.000000 21 C 1.494102 2.333121 2.239473 3.227479 2.259021 22 O 3.485076 2.507722 4.463527 2.956493 1.221097 23 O 2.497137 3.536009 2.946063 4.409283 3.394248 21 22 23 21 C 0.000000 22 O 3.374141 0.000000 23 O 1.221061 4.411485 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534739 -0.178791 -0.857840 2 1 0 3.350432 -0.225459 -1.588124 3 6 0 2.058578 -1.367518 -0.241192 4 1 0 2.468812 -2.348436 -0.497732 5 6 0 1.885157 1.009643 -0.575444 6 1 0 2.201807 1.874777 -1.177070 7 6 0 1.019292 -1.182659 0.655183 8 1 0 0.583134 -2.045313 1.179504 9 6 0 1.477501 1.297626 0.827831 10 1 0 0.543789 1.911125 0.805579 11 1 0 2.266867 1.883344 1.354292 12 6 0 1.251408 -0.016136 1.577041 13 1 0 2.196540 -0.279718 2.116332 14 1 0 0.436963 0.105569 2.324632 15 8 0 -2.379229 0.119758 0.146580 16 6 0 -0.475492 -0.750970 -0.937256 17 6 0 -0.438336 0.621953 -1.125626 18 1 0 -0.202935 -1.400245 -1.774080 19 1 0 -0.355310 1.104937 -2.099484 20 6 0 -1.513333 1.172535 -0.234680 21 6 0 -1.691015 -1.077145 -0.131989 22 8 0 -1.744270 2.276825 0.232537 23 8 0 -2.144138 -2.115561 0.323380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2496912 0.7752666 0.6070347 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.0980346749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.003663 0.010681 -0.001052 Ang= -1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.630466420137E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-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 0.010601416 0.003059452 -0.005720195 2 1 -0.000089519 0.001941118 -0.007117400 3 6 -0.011497207 -0.008916394 -0.009418818 4 1 0.001022147 0.002264616 -0.006868304 5 6 -0.022976159 0.002837807 0.023885787 6 1 0.003874388 -0.007185522 -0.009408001 7 6 0.003537958 0.011500526 0.032462592 8 1 0.005572108 0.000710114 -0.011263353 9 6 0.015325734 0.009348626 -0.014481701 10 1 0.001440308 -0.005996433 0.003420390 11 1 -0.004700818 -0.000966958 0.001370971 12 6 -0.000820325 -0.011417061 -0.017095245 13 1 0.001776342 -0.001636279 0.006350629 14 1 0.003755925 -0.001066467 -0.000842281 15 8 -0.003229225 0.001891142 0.008675011 16 6 0.001567277 0.003091710 -0.019285351 17 6 0.013304211 -0.005175372 -0.011920995 18 1 0.001574825 0.011648589 0.014457242 19 1 -0.016530162 -0.000083630 0.013130981 20 6 -0.008165716 -0.008848044 0.006076084 21 6 0.003128790 0.004454469 0.013820749 22 8 0.003689265 0.003267779 -0.005616500 23 8 -0.002161562 -0.004723789 -0.004612292 ------------------------------------------------------------------- Cartesian Forces: Max 0.032462592 RMS 0.009624780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010509497 RMS 0.003999993 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 --- -0.10575 0.00124 0.00193 0.00320 0.00708 Eigenvalues --- 0.00799 0.00863 0.01094 0.01580 0.01726 Eigenvalues --- 0.01830 0.02168 0.02409 0.02685 0.02795 Eigenvalues --- 0.03158 0.03240 0.03306 0.03632 0.03701 Eigenvalues --- 0.03832 0.04071 0.04253 0.04346 0.04609 Eigenvalues --- 0.04801 0.06206 0.06602 0.06649 0.07308 Eigenvalues --- 0.08474 0.09943 0.10225 0.10630 0.10990 Eigenvalues --- 0.11958 0.13054 0.15370 0.18015 0.21773 Eigenvalues --- 0.23405 0.26879 0.29455 0.31310 0.32696 Eigenvalues --- 0.36222 0.38541 0.39157 0.39922 0.40035 Eigenvalues --- 0.40338 0.40490 0.40721 0.40850 0.41051 Eigenvalues --- 0.43591 0.44265 0.46889 0.50556 0.71184 Eigenvalues --- 0.73851 0.94804 0.96084 Eigenvectors required to have negative eigenvalues: R11 R8 R3 R2 R19 1 0.63669 0.61312 -0.14642 0.14399 -0.11097 D73 R5 D6 D15 D67 1 -0.10395 -0.10290 -0.09207 0.08263 -0.07847 RFO step: Lambda0=7.338077566D-06 Lambda=-3.22471513D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.847 Iteration 1 RMS(Cart)= 0.07312006 RMS(Int)= 0.00263552 Iteration 2 RMS(Cart)= 0.00278639 RMS(Int)= 0.00117312 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.00117311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07082 0.00184 0.00000 0.00570 0.00570 2.07652 R2 2.68584 -0.00124 0.00000 -0.01326 -0.01311 2.67273 R3 2.61444 0.00140 0.00000 0.00106 0.00035 2.61479 R4 2.06690 0.00186 0.00000 0.00642 0.00642 2.07332 R5 2.61696 0.00631 0.00000 0.00190 0.00272 2.61968 R6 2.07928 0.00270 0.00000 0.00255 0.00255 2.08183 R7 2.81455 0.00302 0.00000 -0.00252 -0.00235 2.81220 R8 4.57127 -0.00891 0.00000 -0.13495 -0.13581 4.43547 R9 2.07811 0.00312 0.00000 0.00267 0.00267 2.08079 R10 2.84369 0.00227 0.00000 -0.00218 -0.00229 2.84140 R11 4.20718 -0.00841 0.00000 -0.06243 -0.06191 4.14527 R12 2.11167 0.00339 0.00000 0.00833 0.00833 2.12001 R13 2.10713 0.00388 0.00000 0.01367 0.01367 2.12080 R14 2.88974 0.00031 0.00000 -0.00743 -0.00726 2.88248 R15 2.11581 0.00457 0.00000 0.01357 0.01357 2.12938 R16 2.10178 0.00357 0.00000 0.01027 0.01027 2.11206 R17 2.67480 -0.00118 0.00000 0.00041 -0.00005 2.67475 R18 2.66164 -0.00037 0.00000 -0.00186 -0.00197 2.65968 R19 2.61970 0.01051 0.00000 0.01525 0.01568 2.63538 R20 2.06674 0.00279 0.00000 -0.00006 -0.00006 2.06668 R21 2.82344 -0.00092 0.00000 -0.00307 -0.00272 2.82072 R22 2.06021 0.00247 0.00000 0.00153 0.00153 2.06174 R23 2.83619 -0.00089 0.00000 -0.00503 -0.00514 2.83105 R24 2.30754 -0.00448 0.00000 -0.00075 -0.00075 2.30679 R25 2.30747 -0.00481 0.00000 -0.00077 -0.00077 2.30670 A1 2.09774 -0.00042 0.00000 -0.00521 -0.00473 2.09301 A2 2.12011 -0.00053 0.00000 -0.00895 -0.00826 2.11185 A3 2.06302 0.00089 0.00000 0.01239 0.01088 2.07390 A4 2.12078 -0.00113 0.00000 -0.01004 -0.01034 2.11043 A5 2.00491 0.00196 0.00000 0.02386 0.02377 2.02868 A6 2.15677 -0.00086 0.00000 -0.01534 -0.01576 2.14101 A7 2.01383 0.00285 0.00000 0.03972 0.03537 2.04920 A8 2.07935 0.00353 0.00000 0.01872 0.01691 2.09626 A9 1.84096 -0.00533 0.00000 -0.09067 -0.09127 1.74969 A10 2.02852 0.00043 0.00000 0.00978 0.00861 2.03713 A11 1.85258 -0.00281 0.00000 -0.04591 -0.04518 1.80740 A12 1.55318 -0.00336 0.00000 0.02201 0.02290 1.57608 A13 2.09619 0.00266 0.00000 0.03151 0.02461 2.12080 A14 1.96519 0.00498 0.00000 0.04018 0.03657 2.00176 A15 1.63762 -0.00895 0.00000 -0.10932 -0.10861 1.52902 A16 1.95756 0.00255 0.00000 0.04102 0.03854 1.99610 A17 1.79964 -0.00299 0.00000 -0.03638 -0.03523 1.76440 A18 1.97298 -0.00183 0.00000 -0.00751 -0.00669 1.96629 A19 1.89241 0.00136 0.00000 0.02015 0.02023 1.91264 A20 1.93120 -0.00233 0.00000 -0.02196 -0.02182 1.90938 A21 1.91342 0.00278 0.00000 0.02642 0.02567 1.93910 A22 1.88865 -0.00091 0.00000 -0.02284 -0.02286 1.86579 A23 1.93680 -0.00086 0.00000 -0.00863 -0.00897 1.92783 A24 1.90142 -0.00013 0.00000 0.00584 0.00616 1.90758 A25 1.96997 -0.00010 0.00000 0.00960 0.00867 1.97863 A26 1.81603 0.00067 0.00000 -0.00079 -0.00056 1.81547 A27 1.96454 -0.00029 0.00000 -0.00409 -0.00385 1.96069 A28 1.88960 -0.00141 0.00000 0.00141 0.00165 1.89125 A29 1.92152 0.00198 0.00000 0.00430 0.00457 1.92609 A30 1.89668 -0.00109 0.00000 -0.01153 -0.01167 1.88501 A31 1.85445 0.00560 0.00000 0.01495 0.01451 1.86895 A32 1.84547 -0.00010 0.00000 0.01219 0.01214 1.85761 A33 1.83885 -0.00490 0.00000 -0.09315 -0.09268 1.74617 A34 1.68946 -0.00396 0.00000 -0.03781 -0.03703 1.65244 A35 2.06837 0.00492 0.00000 0.06471 0.06365 2.13202 A36 1.88730 -0.00124 0.00000 -0.00151 -0.00249 1.88481 A37 2.07777 0.00263 0.00000 0.02339 0.01783 2.09560 A38 1.72497 0.00014 0.00000 0.02124 0.02111 1.74608 A39 1.62985 -0.00657 0.00000 -0.10018 -0.09871 1.53114 A40 2.08767 -0.00092 0.00000 -0.01821 -0.01891 2.06876 A41 2.16780 0.00268 0.00000 0.03647 0.03465 2.20245 A42 1.83739 0.00058 0.00000 0.00847 0.00845 1.84584 A43 2.00678 0.00271 0.00000 0.03466 0.03070 2.03748 A44 1.90204 -0.00260 0.00000 -0.00452 -0.00470 1.89734 A45 2.04191 -0.00311 0.00000 -0.01394 -0.01386 2.02805 A46 2.33831 0.00565 0.00000 0.01834 0.01844 2.35675 A47 1.89505 -0.00195 0.00000 -0.00332 -0.00285 1.89219 A48 2.05736 -0.00312 0.00000 -0.01296 -0.01319 2.04417 A49 2.33028 0.00507 0.00000 0.01638 0.01615 2.34643 D1 -0.03093 -0.00066 0.00000 -0.01409 -0.01343 -0.04436 D2 -3.13311 0.00022 0.00000 0.02774 0.02887 -3.10425 D3 3.03872 -0.00166 0.00000 -0.04193 -0.04136 2.99737 D4 -0.06346 -0.00078 0.00000 -0.00010 0.00094 -0.06252 D5 0.06478 0.00131 0.00000 0.00400 0.00585 0.07063 D6 -2.47534 -0.01016 0.00000 -0.11315 -0.11381 -2.58915 D7 2.10321 -0.00418 0.00000 -0.09178 -0.09125 2.01196 D8 -3.00390 0.00231 0.00000 0.03203 0.03392 -2.96997 D9 0.73917 -0.00915 0.00000 -0.08511 -0.08574 0.65343 D10 -0.96547 -0.00318 0.00000 -0.06375 -0.06318 -1.02865 D11 3.13853 -0.00498 0.00000 -0.07744 -0.07831 3.06022 D12 -0.77932 0.00862 0.00000 0.07806 0.07915 -0.70017 D13 1.26136 0.00351 0.00000 0.02641 0.02645 1.28781 D14 0.03726 -0.00408 0.00000 -0.03479 -0.03536 0.00190 D15 2.40260 0.00952 0.00000 0.12070 0.12210 2.52470 D16 -1.83991 0.00441 0.00000 0.06905 0.06940 -1.77051 D17 -2.59042 0.00635 0.00000 0.04622 0.04625 -2.54417 D18 1.62404 0.00799 0.00000 0.07457 0.07464 1.69869 D19 -0.47353 0.00783 0.00000 0.06419 0.06459 -0.40894 D20 1.15754 -0.00603 0.00000 -0.08189 -0.08153 1.07602 D21 -0.91117 -0.00439 0.00000 -0.05354 -0.05313 -0.96430 D22 -3.00875 -0.00455 0.00000 -0.06392 -0.06319 -3.07194 D23 -0.71936 -0.00121 0.00000 -0.04291 -0.04372 -0.76308 D24 -2.78808 0.00043 0.00000 -0.01456 -0.01532 -2.80340 D25 1.39753 0.00027 0.00000 -0.02494 -0.02538 1.37215 D26 0.46452 0.00271 0.00000 0.06032 0.05847 0.52299 D27 -1.72390 0.00145 0.00000 0.04223 0.04118 -1.68272 D28 2.44140 0.00313 0.00000 0.07769 0.07509 2.51649 D29 2.60961 0.00177 0.00000 0.03523 0.03670 2.64631 D30 0.42120 0.00052 0.00000 0.01715 0.01940 0.44060 D31 -1.69669 0.00219 0.00000 0.05261 0.05332 -1.64337 D32 -1.63038 0.00080 0.00000 0.04656 0.04657 -1.58382 D33 2.46438 -0.00046 0.00000 0.02848 0.02927 2.49365 D34 0.34649 0.00122 0.00000 0.06394 0.06319 0.40968 D35 0.99562 -0.00997 0.00000 -0.09883 -0.09953 0.89609 D36 -1.04894 -0.00864 0.00000 -0.10481 -0.10550 -1.15445 D37 -3.09924 -0.00760 0.00000 -0.08856 -0.08941 3.09454 D38 -2.85945 0.00246 0.00000 0.03960 0.04009 -2.81936 D39 1.37918 0.00379 0.00000 0.03362 0.03411 1.41329 D40 -0.67112 0.00482 0.00000 0.04987 0.05021 -0.62091 D41 -0.83369 -0.00084 0.00000 0.01595 0.01636 -0.81733 D42 -2.87825 0.00049 0.00000 0.00997 0.01039 -2.86787 D43 1.35464 0.00153 0.00000 0.02622 0.02648 1.38112 D44 -1.57707 -0.00060 0.00000 0.01298 0.01336 -1.56371 D45 0.62683 0.00242 0.00000 0.04431 0.04366 0.67049 D46 2.76786 0.00212 0.00000 0.02486 0.02620 2.79405 D47 2.57469 0.00012 0.00000 0.02270 0.02138 2.59607 D48 -1.50460 0.00314 0.00000 0.05404 0.05168 -1.45292 D49 0.63643 0.00284 0.00000 0.03458 0.03421 0.67064 D50 0.45710 -0.00008 0.00000 0.00035 0.00073 0.45783 D51 2.66100 0.00294 0.00000 0.03168 0.03103 2.69202 D52 -1.48116 0.00264 0.00000 0.01223 0.01356 -1.46760 D53 -0.34929 0.00077 0.00000 0.02165 0.02170 -0.32759 D54 1.65132 0.00066 0.00000 0.02689 0.02690 1.67823 D55 -2.56071 -0.00035 0.00000 0.01625 0.01638 -2.54433 D56 1.74063 0.00371 0.00000 0.05829 0.05818 1.79881 D57 -2.54194 0.00361 0.00000 0.06354 0.06338 -2.47856 D58 -0.47078 0.00259 0.00000 0.05290 0.05286 -0.41792 D59 -2.46492 0.00199 0.00000 0.02865 0.02864 -2.43629 D60 -0.46430 0.00189 0.00000 0.03390 0.03384 -0.43047 D61 1.60685 0.00087 0.00000 0.02326 0.02332 1.63017 D62 0.28922 -0.00037 0.00000 -0.03795 -0.03782 0.25140 D63 -2.81252 0.00073 0.00000 -0.03609 -0.03584 -2.84836 D64 -0.18550 -0.00063 0.00000 0.01726 0.01715 -0.16836 D65 2.92685 -0.00069 0.00000 0.02064 0.02056 2.94741 D66 0.53510 0.00252 0.00000 -0.00173 -0.00287 0.53223 D67 2.28470 -0.00479 0.00000 -0.10058 -0.10191 2.18279 D68 -1.63112 0.00325 0.00000 0.00594 0.00540 -1.62572 D69 -1.52068 0.00593 0.00000 0.06989 0.07029 -1.45039 D70 0.22892 -0.00138 0.00000 -0.02896 -0.02875 0.20017 D71 2.59629 0.00666 0.00000 0.07756 0.07856 2.67484 D72 2.32947 -0.00238 0.00000 -0.03949 -0.04019 2.28928 D73 -2.20411 -0.00969 0.00000 -0.13834 -0.13923 -2.34334 D74 0.16325 -0.00165 0.00000 -0.03182 -0.03192 0.13133 D75 1.91053 -0.00065 0.00000 0.00852 0.00888 1.91942 D76 -1.19541 -0.00035 0.00000 0.00520 0.00543 -1.18998 D77 0.00717 0.00129 0.00000 0.01039 0.01043 0.01760 D78 -3.09878 0.00159 0.00000 0.00706 0.00698 -3.09180 D79 -2.42142 -0.00815 0.00000 -0.11914 -0.11923 -2.54065 D80 0.75582 -0.00785 0.00000 -0.12247 -0.12269 0.63313 D81 -2.20152 0.00200 0.00000 0.02245 0.02288 -2.17865 D82 0.89071 0.00029 0.00000 0.01892 0.01910 0.90982 D83 -0.28557 0.00212 0.00000 0.04598 0.04563 -0.23994 D84 2.80666 0.00042 0.00000 0.04245 0.04186 2.84852 D85 2.16426 0.00940 0.00000 0.14336 0.14422 2.30848 D86 -1.02669 0.00769 0.00000 0.13983 0.14045 -0.88624 Item Value Threshold Converged? Maximum Force 0.010509 0.000450 NO RMS Force 0.004000 0.000300 NO Maximum Displacement 0.359768 0.001800 NO RMS Displacement 0.073504 0.001200 NO Predicted change in Energy=-2.200467D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043025 1.644107 5.826095 2 1 0 -0.877069 2.201107 5.601054 3 6 0 1.239971 2.343140 6.107268 4 1 0 1.276336 3.438843 6.064147 5 6 0 0.084421 0.264889 5.722945 6 1 0 -0.816346 -0.242489 5.342380 7 6 0 2.364669 1.565467 6.335395 8 1 0 3.356654 2.018659 6.487096 9 6 0 0.966895 -0.524920 6.624074 10 1 0 1.361657 -1.419646 6.074347 11 1 0 0.365638 -0.912412 7.488857 12 6 0 2.117051 0.327020 7.151340 13 1 0 1.829659 0.722079 8.166747 14 1 0 3.038334 -0.294409 7.270542 15 8 0 3.906092 -0.635901 3.924237 16 6 0 2.410118 1.162154 4.179688 17 6 0 1.632034 0.023067 3.974942 18 1 0 2.117679 2.143541 3.795750 19 1 0 0.783912 -0.063960 3.294174 20 6 0 2.584050 -1.132913 4.016910 21 6 0 3.844578 0.749734 4.163228 22 8 0 2.470707 -2.340530 4.154482 23 8 0 4.903429 1.332510 4.334117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098847 0.000000 3 C 1.414349 2.181349 0.000000 4 H 2.190616 2.526578 1.097154 0.000000 5 C 1.383689 2.165239 2.408760 3.407501 0.000000 6 H 2.128789 2.457999 3.391013 4.295633 1.101655 7 C 2.378150 3.384104 1.386276 2.183479 2.695575 8 H 3.399609 4.329291 2.174834 2.554120 3.790401 9 C 2.488973 3.446447 2.927017 4.015058 1.488151 10 H 3.344698 4.283194 3.764897 4.859249 2.143005 11 H 3.066700 3.847352 3.643057 4.668253 2.140926 12 C 2.791519 3.857505 2.433946 3.401798 2.485107 13 H 3.085588 4.012067 2.686452 3.479641 3.037605 14 H 3.849175 4.934083 3.397643 4.300837 3.381342 15 O 4.872247 5.808525 4.555053 5.300790 4.318790 16 C 2.923365 3.728982 2.545493 3.165432 2.931824 17 C 2.929076 3.699148 3.175415 4.019804 2.347147 18 H 2.945491 3.497277 2.480589 2.744320 3.373062 19 H 3.142774 3.634705 3.730364 4.492757 2.548796 20 C 4.176337 5.060093 4.273065 5.177089 3.333549 21 C 4.244624 5.144684 3.619697 4.176203 4.099582 22 O 4.956335 5.824658 5.221575 6.202781 3.865572 23 O 5.093782 5.981116 4.193609 4.537119 5.127523 6 7 8 9 10 6 H 0.000000 7 C 3.791258 0.000000 8 H 4.882324 1.101104 0.000000 9 C 2.214149 2.531171 3.492779 0.000000 10 H 2.581699 3.159917 3.996538 1.121860 0.000000 11 H 2.540324 3.386220 4.305912 1.122279 1.802825 12 C 3.493064 1.503606 2.199881 1.525343 2.186636 13 H 3.988582 2.085999 2.614204 2.163148 3.030536 14 H 4.310344 2.188027 2.462803 2.182182 2.346974 15 O 4.946446 3.610497 3.730525 3.992532 3.422190 16 C 3.706068 2.193581 2.636979 3.302141 3.369673 17 C 2.816908 2.913329 3.642474 2.785785 2.561645 18 H 4.085792 2.616289 2.965467 4.055170 4.296496 19 H 2.605349 3.795109 4.599028 3.366631 3.146592 20 C 3.756650 3.564372 4.078129 3.127642 2.410293 21 C 4.909085 2.752064 2.692323 3.995192 3.810969 22 O 4.076469 4.474867 5.022800 3.414202 2.400813 23 O 6.017727 3.241093 2.738363 4.918358 4.811124 11 12 13 14 15 11 H 0.000000 12 C 2.171994 0.000000 13 H 2.296618 1.126817 0.000000 14 H 2.751890 1.117652 1.815855 0.000000 15 O 5.031679 3.813408 4.914731 3.473813 0.000000 16 C 4.408438 3.100654 4.053053 3.474134 2.352913 17 C 3.850517 3.227558 4.254281 3.597144 2.368153 18 H 5.103678 3.815722 4.605336 4.343429 3.307602 19 H 4.300023 4.099739 5.045138 4.576793 3.236064 20 C 4.126063 3.489146 4.607738 3.390513 1.415417 21 C 5.091715 3.477334 4.482056 3.375746 1.407440 22 O 4.193912 4.027661 5.088103 3.770761 2.240335 23 O 5.965200 4.087989 4.950731 3.840316 2.244398 16 17 18 19 20 16 C 0.000000 17 C 1.394581 0.000000 18 H 1.093640 2.182744 0.000000 19 H 2.220820 1.091023 2.627465 0.000000 20 C 2.307397 1.498127 3.316860 2.214838 0.000000 21 C 1.492661 2.336418 2.249426 3.284058 2.270396 22 O 3.503299 2.514398 4.512229 2.961112 1.220702 23 O 2.503890 3.541987 2.950935 4.472363 3.399771 21 22 23 21 C 0.000000 22 O 3.381912 0.000000 23 O 1.220654 4.409265 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.442449 -0.140365 -0.887394 2 1 0 3.191966 -0.171067 -1.690355 3 6 0 1.976466 -1.344878 -0.310859 4 1 0 2.321934 -2.317967 -0.681664 5 6 0 1.853329 1.052669 -0.507654 6 1 0 2.114007 1.953571 -1.085640 7 6 0 0.998317 -1.219676 0.663467 8 1 0 0.519860 -2.102414 1.115444 9 6 0 1.434338 1.261942 0.904877 10 1 0 0.505104 1.889903 0.932416 11 1 0 2.231393 1.834609 1.449181 12 6 0 1.199090 -0.069530 1.610929 13 1 0 2.135061 -0.341757 2.176232 14 1 0 0.364746 0.023706 2.348712 15 8 0 -2.313515 0.118915 0.138457 16 6 0 -0.415767 -0.751219 -0.946723 17 6 0 -0.373447 0.632043 -1.118916 18 1 0 -0.065094 -1.444579 -1.716353 19 1 0 -0.171142 1.159137 -2.052498 20 6 0 -1.468257 1.182988 -0.257385 21 6 0 -1.629479 -1.078732 -0.141941 22 8 0 -1.743563 2.284928 0.189882 23 8 0 -2.099180 -2.108166 0.315926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2348156 0.8087134 0.6293094 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.6555132333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.008676 0.004079 -0.000391 Ang= -1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.273354240484E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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 0.001953694 -0.001449056 -0.003499662 2 1 0.001226598 0.000508068 -0.004762591 3 6 -0.005163597 -0.004230688 -0.000825953 4 1 0.000880832 0.000212874 -0.004566615 5 6 -0.013543275 0.004577871 0.015916027 6 1 0.003910194 -0.004320140 -0.004950640 7 6 -0.002101590 0.007217235 0.025419095 8 1 0.001898549 0.000037848 -0.006424518 9 6 0.008669866 0.003756210 -0.008031749 10 1 -0.000190531 -0.002720331 0.002383617 11 1 -0.001522927 0.000686997 0.000001421 12 6 0.000643746 -0.002843084 -0.010253413 13 1 0.002235873 -0.002537904 0.002164784 14 1 0.000831299 0.000471926 -0.001643932 15 8 -0.001352524 0.000004231 0.007209450 16 6 0.001860993 -0.003921681 -0.019389582 17 6 0.011876890 0.000726330 -0.011657801 18 1 0.001636662 0.004915034 0.008215404 19 1 -0.009245987 0.000763683 0.010463220 20 6 -0.004682650 -0.002443663 0.004619434 21 6 0.000616096 -0.000315458 0.007849344 22 8 0.001092813 0.002520754 -0.004823779 23 8 -0.001531024 -0.001617055 -0.003411562 ------------------------------------------------------------------- Cartesian Forces: Max 0.025419095 RMS 0.006427962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006202333 RMS 0.002114293 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 --- -0.10497 0.00021 0.00163 0.00245 0.00687 Eigenvalues --- 0.00821 0.01081 0.01218 0.01582 0.01802 Eigenvalues --- 0.01843 0.02241 0.02394 0.02645 0.03020 Eigenvalues --- 0.03144 0.03262 0.03286 0.03552 0.03761 Eigenvalues --- 0.03869 0.04095 0.04241 0.04364 0.04545 Eigenvalues --- 0.04831 0.06118 0.06513 0.06637 0.07305 Eigenvalues --- 0.08436 0.09868 0.10177 0.10524 0.10926 Eigenvalues --- 0.11908 0.12960 0.15346 0.17856 0.21757 Eigenvalues --- 0.23323 0.26871 0.29445 0.31226 0.32689 Eigenvalues --- 0.36157 0.38476 0.39132 0.39922 0.40034 Eigenvalues --- 0.40334 0.40488 0.40718 0.40841 0.41046 Eigenvalues --- 0.43584 0.44267 0.46824 0.50483 0.70897 Eigenvalues --- 0.73803 0.94804 0.96120 Eigenvectors required to have negative eigenvalues: R11 R8 R2 R3 D73 1 0.62820 0.59024 0.14528 -0.14412 -0.12366 R19 D6 R5 D15 D67 1 -0.11346 -0.10553 -0.10128 0.09969 -0.09611 RFO step: Lambda0=7.128129411D-04 Lambda=-1.62494976D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.07400164 RMS(Int)= 0.00390367 Iteration 2 RMS(Cart)= 0.00621901 RMS(Int)= 0.00082383 Iteration 3 RMS(Cart)= 0.00000896 RMS(Int)= 0.00082380 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07652 0.00021 0.00000 0.00108 0.00108 2.07760 R2 2.67273 0.00075 0.00000 -0.01773 -0.01825 2.65449 R3 2.61479 -0.00162 0.00000 0.01125 0.01040 2.62519 R4 2.07332 0.00042 0.00000 0.00184 0.00184 2.07517 R5 2.61968 0.00289 0.00000 0.01092 0.01129 2.63097 R6 2.08183 0.00050 0.00000 -0.00114 -0.00114 2.08069 R7 2.81220 0.00051 0.00000 -0.00051 0.00000 2.81220 R8 4.43547 -0.00221 0.00000 -0.24118 -0.24165 4.19382 R9 2.08079 0.00084 0.00000 0.00017 0.00017 2.08096 R10 2.84140 -0.00278 0.00000 -0.01856 -0.01862 2.82279 R11 4.14527 0.00256 0.00000 0.02204 0.02227 4.16754 R12 2.12001 0.00093 0.00000 0.00316 0.00316 2.12317 R13 2.12080 0.00058 0.00000 0.00358 0.00358 2.12439 R14 2.88248 -0.00088 0.00000 -0.00342 -0.00294 2.87954 R15 2.12938 0.00049 0.00000 0.00384 0.00384 2.13322 R16 2.11206 0.00025 0.00000 0.00309 0.00309 2.11515 R17 2.67475 -0.00137 0.00000 -0.00923 -0.00941 2.66534 R18 2.65968 -0.00096 0.00000 0.00158 0.00222 2.66190 R19 2.63538 -0.00011 0.00000 0.01503 0.01509 2.65046 R20 2.06668 0.00109 0.00000 0.00017 0.00017 2.06685 R21 2.82072 -0.00083 0.00000 -0.00816 -0.00762 2.81310 R22 2.06174 0.00060 0.00000 0.00182 0.00182 2.06355 R23 2.83105 -0.00260 0.00000 -0.00897 -0.00965 2.82140 R24 2.30679 -0.00314 0.00000 0.00029 0.00029 2.30708 R25 2.30670 -0.00258 0.00000 -0.00075 -0.00075 2.30595 A1 2.09301 -0.00003 0.00000 0.00242 0.00266 2.09567 A2 2.11185 0.00004 0.00000 -0.00816 -0.00781 2.10404 A3 2.07390 -0.00008 0.00000 0.00437 0.00362 2.07753 A4 2.11043 -0.00038 0.00000 -0.00057 -0.00115 2.10929 A5 2.02868 0.00063 0.00000 0.01203 0.01242 2.04111 A6 2.14101 -0.00036 0.00000 -0.01424 -0.01473 2.12628 A7 2.04920 0.00103 0.00000 0.02180 0.02066 2.06986 A8 2.09626 0.00183 0.00000 0.00502 0.00478 2.10104 A9 1.74969 -0.00158 0.00000 -0.02113 -0.02160 1.72809 A10 2.03713 0.00002 0.00000 0.00021 -0.00011 2.03702 A11 1.80740 -0.00187 0.00000 -0.04523 -0.04419 1.76322 A12 1.57608 -0.00265 0.00000 0.00806 0.00750 1.58358 A13 2.12080 0.00084 0.00000 0.02188 0.02034 2.14115 A14 2.00176 0.00215 0.00000 0.02005 0.01894 2.02069 A15 1.52902 -0.00275 0.00000 -0.01166 -0.01069 1.51833 A16 1.99610 0.00116 0.00000 0.01049 0.00879 2.00489 A17 1.76440 -0.00163 0.00000 -0.02256 -0.02206 1.74234 A18 1.96629 -0.00256 0.00000 -0.05144 -0.05253 1.91376 A19 1.91264 0.00044 0.00000 0.00312 0.00319 1.91583 A20 1.90938 -0.00086 0.00000 -0.00109 -0.00109 1.90829 A21 1.93910 0.00115 0.00000 0.01031 0.01008 1.94918 A22 1.86579 -0.00046 0.00000 -0.01282 -0.01285 1.85294 A23 1.92783 -0.00004 0.00000 0.00132 0.00113 1.92896 A24 1.90758 -0.00031 0.00000 -0.00178 -0.00154 1.90604 A25 1.97863 0.00061 0.00000 0.01260 0.01157 1.99021 A26 1.81547 0.00087 0.00000 0.00665 0.00694 1.82240 A27 1.96069 -0.00095 0.00000 -0.00588 -0.00560 1.95509 A28 1.89125 -0.00105 0.00000 -0.00247 -0.00230 1.88895 A29 1.92609 0.00100 0.00000 -0.00088 -0.00055 1.92554 A30 1.88501 -0.00060 0.00000 -0.01080 -0.01095 1.87406 A31 1.86895 0.00097 0.00000 0.00912 0.00848 1.87744 A32 1.85761 -0.00070 0.00000 -0.03128 -0.03275 1.82486 A33 1.74617 -0.00217 0.00000 -0.01938 -0.01934 1.72683 A34 1.65244 -0.00216 0.00000 -0.01159 -0.00981 1.64262 A35 2.13202 0.00193 0.00000 0.01887 0.01920 2.15122 A36 1.88481 -0.00017 0.00000 -0.00100 -0.00283 1.88198 A37 2.09560 0.00126 0.00000 0.02017 0.01947 2.11507 A38 1.74608 0.00130 0.00000 0.08018 0.08080 1.82688 A39 1.53114 -0.00380 0.00000 -0.05193 -0.05242 1.47872 A40 2.06876 -0.00208 0.00000 -0.08070 -0.08170 1.98706 A41 2.20245 0.00096 0.00000 0.01206 0.01315 2.21560 A42 1.84584 0.00055 0.00000 0.00302 0.00425 1.85009 A43 2.03748 0.00157 0.00000 0.01793 0.01426 2.05174 A44 1.89734 -0.00019 0.00000 0.00673 0.00523 1.90257 A45 2.02805 -0.00125 0.00000 -0.00678 -0.00610 2.02195 A46 2.35675 0.00142 0.00000 0.00068 0.00139 2.35814 A47 1.89219 -0.00077 0.00000 0.00070 0.00095 1.89315 A48 2.04417 -0.00093 0.00000 -0.00796 -0.00809 2.03608 A49 2.34643 0.00170 0.00000 0.00726 0.00714 2.35357 D1 -0.04436 -0.00050 0.00000 -0.00906 -0.00902 -0.05338 D2 -3.10425 0.00096 0.00000 0.02867 0.02944 -3.07481 D3 2.99737 -0.00137 0.00000 -0.02489 -0.02547 2.97189 D4 -0.06252 0.00009 0.00000 0.01284 0.01299 -0.04954 D5 0.07063 0.00031 0.00000 0.00180 0.00236 0.07299 D6 -2.58915 -0.00614 0.00000 -0.05880 -0.05925 -2.64840 D7 2.01196 -0.00251 0.00000 -0.05681 -0.05615 1.95580 D8 -2.96997 0.00119 0.00000 0.01718 0.01827 -2.95171 D9 0.65343 -0.00526 0.00000 -0.04342 -0.04334 0.61009 D10 -1.02865 -0.00163 0.00000 -0.04143 -0.04025 -1.06890 D11 3.06022 -0.00305 0.00000 -0.05476 -0.05551 3.00471 D12 -0.70017 0.00434 0.00000 0.03683 0.03699 -0.66318 D13 1.28781 0.00050 0.00000 -0.02284 -0.02412 1.26369 D14 0.00190 -0.00157 0.00000 -0.01703 -0.01736 -0.01546 D15 2.52470 0.00582 0.00000 0.07455 0.07514 2.59984 D16 -1.77051 0.00198 0.00000 0.01488 0.01403 -1.75648 D17 -2.54417 0.00283 0.00000 -0.00077 -0.00051 -2.54469 D18 1.69869 0.00362 0.00000 0.01354 0.01378 1.71247 D19 -0.40894 0.00384 0.00000 0.00989 0.00995 -0.39899 D20 1.07602 -0.00385 0.00000 -0.06670 -0.06652 1.00950 D21 -0.96430 -0.00305 0.00000 -0.05239 -0.05222 -1.01653 D22 -3.07194 -0.00283 0.00000 -0.05605 -0.05606 -3.12800 D23 -0.76308 -0.00035 0.00000 -0.01990 -0.02058 -0.78366 D24 -2.80340 0.00045 0.00000 -0.00559 -0.00629 -2.80969 D25 1.37215 0.00067 0.00000 -0.00925 -0.01012 1.36203 D26 0.52299 0.00151 0.00000 0.05905 0.05987 0.58286 D27 -1.68272 0.00115 0.00000 0.05016 0.05158 -1.63114 D28 2.51649 0.00215 0.00000 0.08151 0.07871 2.59520 D29 2.64631 0.00134 0.00000 0.05814 0.05959 2.70590 D30 0.44060 0.00098 0.00000 0.04925 0.05130 0.49190 D31 -1.64337 0.00198 0.00000 0.08061 0.07843 -1.56494 D32 -1.58382 0.00039 0.00000 0.05460 0.05588 -1.52793 D33 2.49365 0.00003 0.00000 0.04571 0.04759 2.54125 D34 0.40968 0.00102 0.00000 0.07706 0.07472 0.48440 D35 0.89609 -0.00503 0.00000 -0.06826 -0.06846 0.82763 D36 -1.15445 -0.00462 0.00000 -0.07577 -0.07602 -1.23047 D37 3.09454 -0.00395 0.00000 -0.06401 -0.06438 3.03015 D38 -2.81936 0.00167 0.00000 0.02048 0.02058 -2.79878 D39 1.41329 0.00208 0.00000 0.01297 0.01302 1.42631 D40 -0.62091 0.00275 0.00000 0.02473 0.02466 -0.59625 D41 -0.81733 -0.00142 0.00000 -0.03703 -0.03667 -0.85400 D42 -2.86787 -0.00101 0.00000 -0.04454 -0.04423 -2.91209 D43 1.38112 -0.00035 0.00000 -0.03278 -0.03259 1.34853 D44 -1.56371 0.00091 0.00000 0.09496 0.09337 -1.47034 D45 0.67049 0.00167 0.00000 0.09225 0.09158 0.76207 D46 2.79405 0.00197 0.00000 0.10617 0.10550 2.89955 D47 2.59607 0.00073 0.00000 0.07662 0.07599 2.67206 D48 -1.45292 0.00149 0.00000 0.07391 0.07420 -1.37872 D49 0.67064 0.00180 0.00000 0.08782 0.08812 0.75876 D50 0.45783 0.00164 0.00000 0.10374 0.10230 0.56013 D51 2.69202 0.00240 0.00000 0.10103 0.10051 2.79253 D52 -1.46760 0.00271 0.00000 0.11494 0.11443 -1.35317 D53 -0.32759 0.00025 0.00000 0.04004 0.04001 -0.28759 D54 1.67823 0.00100 0.00000 0.05379 0.05372 1.73195 D55 -2.54433 0.00022 0.00000 0.03872 0.03882 -2.50551 D56 1.79881 0.00156 0.00000 0.05191 0.05180 1.85061 D57 -2.47856 0.00231 0.00000 0.06565 0.06552 -2.41304 D58 -0.41792 0.00154 0.00000 0.05059 0.05061 -0.36731 D59 -2.43629 0.00080 0.00000 0.03600 0.03592 -2.40036 D60 -0.43047 0.00155 0.00000 0.04974 0.04964 -0.38083 D61 1.63017 0.00077 0.00000 0.03468 0.03473 1.66490 D62 0.25140 -0.00119 0.00000 -0.06499 -0.06502 0.18637 D63 -2.84836 -0.00089 0.00000 -0.07757 -0.07712 -2.92548 D64 -0.16836 0.00055 0.00000 0.04539 0.04491 -0.12344 D65 2.94741 0.00034 0.00000 0.04550 0.04517 2.99258 D66 0.53223 0.00013 0.00000 -0.05874 -0.06026 0.47197 D67 2.18279 -0.00347 0.00000 -0.06141 -0.06197 2.12083 D68 -1.62572 0.00163 0.00000 -0.00671 -0.00819 -1.63391 D69 -1.45039 0.00241 0.00000 -0.01886 -0.01915 -1.46954 D70 0.20017 -0.00118 0.00000 -0.02154 -0.02086 0.17931 D71 2.67484 0.00392 0.00000 0.03317 0.03291 2.70775 D72 2.28928 -0.00261 0.00000 -0.08406 -0.08439 2.20489 D73 -2.34334 -0.00620 0.00000 -0.08673 -0.08610 -2.42945 D74 0.13133 -0.00111 0.00000 -0.03203 -0.03233 0.09900 D75 1.91942 -0.00119 0.00000 -0.04522 -0.04568 1.87373 D76 -1.18998 -0.00086 0.00000 -0.04500 -0.04564 -1.23563 D77 0.01760 0.00040 0.00000 -0.00725 -0.00664 0.01096 D78 -3.09180 0.00073 0.00000 -0.00702 -0.00660 -3.09840 D79 -2.54065 -0.00478 0.00000 -0.07052 -0.07038 -2.61103 D80 0.63313 -0.00445 0.00000 -0.07030 -0.07034 0.56280 D81 -2.17865 0.00061 0.00000 0.00037 0.00130 -2.17734 D82 0.90982 0.00012 0.00000 0.01614 0.01651 0.92632 D83 -0.23994 0.00155 0.00000 0.06121 0.06122 -0.17872 D84 2.84852 0.00106 0.00000 0.07698 0.07643 2.92495 D85 2.30848 0.00585 0.00000 0.10791 0.10900 2.41748 D86 -0.88624 0.00537 0.00000 0.12368 0.12420 -0.76204 Item Value Threshold Converged? Maximum Force 0.006202 0.000450 NO RMS Force 0.002114 0.000300 NO Maximum Displacement 0.352076 0.001800 NO RMS Displacement 0.077625 0.001200 NO Predicted change in Energy=-1.025319D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039922 1.613927 5.784338 2 1 0 -0.887469 2.137607 5.511528 3 6 0 1.195149 2.347320 6.101752 4 1 0 1.202783 3.443324 6.033886 5 6 0 0.125521 0.230972 5.684512 6 1 0 -0.728352 -0.320696 5.261574 7 6 0 2.354054 1.619462 6.357724 8 1 0 3.337924 2.095685 6.491311 9 6 0 1.039907 -0.532820 6.576205 10 1 0 1.457200 -1.418013 6.024275 11 1 0 0.454363 -0.950339 7.440258 12 6 0 2.166482 0.343044 7.110636 13 1 0 1.893494 0.670772 8.155804 14 1 0 3.115924 -0.245394 7.182116 15 8 0 3.815905 -0.694693 4.062930 16 6 0 2.429540 1.199936 4.193943 17 6 0 1.586795 0.092366 4.019989 18 1 0 2.191734 2.199356 3.818643 19 1 0 0.702314 0.034398 3.382209 20 6 0 2.468431 -1.110563 4.089237 21 6 0 3.832609 0.703856 4.230190 22 8 0 2.284397 -2.313023 4.192711 23 8 0 4.924868 1.222653 4.394045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099418 0.000000 3 C 1.404694 2.174774 0.000000 4 H 2.182020 2.519307 1.098130 0.000000 5 C 1.389193 2.165947 2.407721 3.406136 0.000000 6 H 2.146228 2.476095 3.394711 4.300418 1.101051 7 C 2.384115 3.389984 1.392250 2.181002 2.710623 8 H 3.407156 4.337704 2.192387 2.565969 3.801001 9 C 2.497107 3.461140 2.923082 4.016262 1.488152 10 H 3.355430 4.289850 3.775236 4.868000 2.146616 11 H 3.080470 3.880196 3.635233 4.673574 2.141560 12 C 2.810065 3.886415 2.445088 3.420504 2.492371 13 H 3.154223 4.108230 2.741830 3.559026 3.070251 14 H 3.856507 4.949415 3.402753 4.311054 3.378202 15 O 4.748791 5.678212 4.503221 5.276008 4.135857 16 C 2.900175 3.690231 2.545573 3.150097 2.910187 17 C 2.796585 3.539728 3.093855 3.928379 2.219271 18 H 2.972706 3.514423 2.495529 2.726313 3.409581 19 H 2.950237 3.388938 3.603943 4.347717 2.381581 20 C 4.024160 4.882170 4.198621 5.110911 3.135896 21 C 4.198580 5.096725 3.627659 4.204045 4.010133 22 O 4.794984 5.622109 5.152639 6.139653 3.654876 23 O 5.093987 5.989088 4.253462 4.634046 5.067787 6 7 8 9 10 6 H 0.000000 7 C 3.803549 0.000000 8 H 4.887305 1.101197 0.000000 9 C 2.213593 2.531211 3.492438 0.000000 10 H 2.561729 3.184617 4.012644 1.123533 0.000000 11 H 2.557720 3.374104 4.300428 1.124176 1.797056 12 C 3.498521 1.493754 2.197177 1.523786 2.187368 13 H 4.029101 2.084519 2.624365 2.161568 3.016088 14 H 4.297978 2.176639 2.450948 2.181648 2.338160 15 O 4.714541 3.571891 3.729840 3.748189 3.151754 16 C 3.663938 2.205368 2.627818 3.257099 3.339044 17 C 2.659334 2.895810 3.631414 2.687784 2.513007 18 H 4.118206 2.609514 2.909924 4.049153 4.299967 19 H 2.388496 3.754246 4.567478 3.261490 3.108033 20 C 3.495380 3.551359 4.099512 2.925658 2.204878 21 C 4.787048 2.747883 2.700847 3.851277 3.655631 22 O 3.766761 4.489607 5.082340 3.224736 2.199983 23 O 5.923971 3.259230 2.771120 4.789200 4.653546 11 12 13 14 15 11 H 0.000000 12 C 2.170908 0.000000 13 H 2.282784 1.128851 0.000000 14 H 2.765410 1.119289 1.811564 0.000000 15 O 4.771967 3.617458 4.723534 3.228182 0.000000 16 C 4.366184 3.051321 4.032828 3.389584 2.351339 17 C 3.750717 3.154516 4.187312 3.528649 2.364369 18 H 5.104423 3.779385 4.608306 4.259564 3.327631 19 H 4.183175 4.017489 4.960957 4.510332 3.269466 20 C 3.912989 3.366451 4.476681 3.276227 1.410435 21 C 4.945043 3.347108 4.378551 3.182543 1.408614 22 O 3.968941 3.947515 4.976137 3.728682 2.231894 23 O 5.829814 3.970173 4.862575 3.633288 2.239565 16 17 18 19 20 16 C 0.000000 17 C 1.402565 0.000000 18 H 1.093729 2.201340 0.000000 19 H 2.236224 1.091984 2.663811 0.000000 20 C 2.313197 1.493023 3.332469 2.220359 0.000000 21 C 1.488628 2.337046 2.257955 3.311493 2.274415 22 O 3.515956 2.510454 4.528805 2.944534 1.220854 23 O 2.503442 3.544037 2.958895 4.501747 3.401601 21 22 23 21 C 0.000000 22 O 3.391153 0.000000 23 O 1.220258 4.417423 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.413226 -0.063501 -0.850383 2 1 0 3.153815 -0.021372 -1.661847 3 6 0 2.009881 -1.304012 -0.329221 4 1 0 2.387361 -2.243277 -0.754874 5 6 0 1.764472 1.089219 -0.425868 6 1 0 1.955691 2.030282 -0.964524 7 6 0 1.009681 -1.286408 0.639102 8 1 0 0.534296 -2.203935 1.019611 9 6 0 1.280708 1.207536 0.976476 10 1 0 0.328506 1.803386 1.000990 11 1 0 2.029421 1.788989 1.580722 12 6 0 1.072261 -0.159178 1.617232 13 1 0 1.973775 -0.390963 2.255865 14 1 0 0.180085 -0.139825 2.292848 15 8 0 -2.222317 0.155842 0.156915 16 6 0 -0.393429 -0.781412 -0.985677 17 6 0 -0.287206 0.610334 -1.123329 18 1 0 -0.039093 -1.487694 -1.741888 19 1 0 -0.001657 1.161087 -2.021974 20 6 0 -1.365888 1.191814 -0.270425 21 6 0 -1.606654 -1.067677 -0.171952 22 8 0 -1.633569 2.308644 0.143726 23 8 0 -2.129679 -2.079107 0.266778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2317739 0.8488288 0.6536330 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0905120276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.011494 0.011674 0.001238 Ang= -1.88 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) = -0.349508923565E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 -0.001188713 -0.000344785 -0.000822293 2 1 0.000991796 0.000423878 -0.002937736 3 6 -0.000497905 -0.001911866 -0.000233299 4 1 0.000369643 0.000086930 -0.002336348 5 6 -0.005286529 0.001211418 0.009926323 6 1 0.001754562 -0.002545074 -0.001926265 7 6 -0.003967671 0.005756604 0.009852425 8 1 -0.000087778 0.001715643 -0.004272568 9 6 0.003259372 0.002888909 -0.000406934 10 1 -0.002625617 -0.002276100 0.007382227 11 1 -0.000976484 0.001199716 -0.000045367 12 6 0.000595208 -0.003864209 -0.002637028 13 1 0.002038733 -0.002192307 0.001158182 14 1 0.000482056 0.000230844 -0.001877361 15 8 0.000949769 0.000085545 0.005234199 16 6 0.001081191 -0.003741015 -0.009194961 17 6 0.005022866 0.002408090 -0.011668436 18 1 0.002365517 0.002442706 0.006006017 19 1 -0.003889974 0.001896396 0.003591140 20 6 0.000021047 -0.001378607 -0.001323872 21 6 -0.000962075 -0.000287186 0.004616765 22 8 0.000903189 -0.001416175 -0.005731953 23 8 -0.000352202 -0.000389354 -0.002352857 ------------------------------------------------------------------- Cartesian Forces: Max 0.011668436 RMS 0.003604165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009332246 RMS 0.001923702 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 --- -0.10286 -0.01048 0.00227 0.00444 0.00664 Eigenvalues --- 0.00822 0.01103 0.01241 0.01579 0.01786 Eigenvalues --- 0.01997 0.02359 0.02446 0.02754 0.03116 Eigenvalues --- 0.03175 0.03256 0.03328 0.03583 0.03779 Eigenvalues --- 0.03878 0.04097 0.04268 0.04401 0.04645 Eigenvalues --- 0.05434 0.06328 0.06609 0.07183 0.07400 Eigenvalues --- 0.08409 0.09912 0.10167 0.10623 0.10927 Eigenvalues --- 0.11883 0.12941 0.15346 0.17784 0.21735 Eigenvalues --- 0.23403 0.26847 0.29448 0.31166 0.32684 Eigenvalues --- 0.36113 0.38465 0.39132 0.39922 0.40046 Eigenvalues --- 0.40332 0.40486 0.40714 0.40832 0.41048 Eigenvalues --- 0.43619 0.44259 0.46822 0.50428 0.70754 Eigenvalues --- 0.73746 0.94810 0.96127 Eigenvectors required to have negative eigenvalues: R11 R8 R2 R3 D73 1 -0.64323 -0.55279 -0.14397 0.14233 0.13622 R19 D6 D15 D85 R5 1 0.11441 0.11347 -0.11192 -0.11040 0.10236 RFO step: Lambda0=8.259725992D-04 Lambda=-2.17100738D-02. 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)= 0.11473160 RMS(Int)= 0.00581045 Iteration 2 RMS(Cart)= 0.00801675 RMS(Int)= 0.00138342 Iteration 3 RMS(Cart)= 0.00002017 RMS(Int)= 0.00138333 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00138333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07760 0.00009 0.00000 0.00037 0.00037 2.07797 R2 2.65449 -0.00109 0.00000 -0.02608 -0.02490 2.62959 R3 2.62519 -0.00041 0.00000 0.02242 0.02154 2.64674 R4 2.07517 0.00023 0.00000 0.00126 0.00126 2.07642 R5 2.63097 -0.00113 0.00000 0.01910 0.02111 2.65208 R6 2.08069 0.00065 0.00000 0.00079 0.00079 2.08148 R7 2.81220 0.00352 0.00000 0.00202 0.00178 2.81397 R8 4.19382 0.00933 0.00000 -0.02208 -0.02344 4.17038 R9 2.08096 0.00015 0.00000 -0.00026 -0.00026 2.08070 R10 2.82279 0.00319 0.00000 0.00126 0.00097 2.82375 R11 4.16754 0.00158 0.00000 -0.14957 -0.14882 4.01873 R12 2.12317 -0.00281 0.00000 -0.00956 -0.00956 2.11361 R13 2.12439 0.00003 0.00000 0.00256 0.00256 2.12695 R14 2.87954 -0.00004 0.00000 0.00151 0.00059 2.88013 R15 2.13322 -0.00006 0.00000 0.00066 0.00066 2.13388 R16 2.11515 0.00017 0.00000 0.00051 0.00051 2.11566 R17 2.66534 -0.00037 0.00000 -0.00125 -0.00161 2.66373 R18 2.66190 -0.00062 0.00000 -0.00696 -0.00601 2.65589 R19 2.65046 0.00099 0.00000 0.01630 0.01619 2.66666 R20 2.06685 -0.00034 0.00000 -0.00008 -0.00008 2.06677 R21 2.81310 -0.00009 0.00000 -0.00282 -0.00187 2.81123 R22 2.06355 0.00095 0.00000 0.00443 0.00443 2.06798 R23 2.82140 0.00298 0.00000 0.00490 0.00375 2.82515 R24 2.30708 0.00077 0.00000 0.00005 0.00005 2.30713 R25 2.30595 -0.00080 0.00000 0.00009 0.00009 2.30605 A1 2.09567 -0.00059 0.00000 0.00630 0.00765 2.10332 A2 2.10404 -0.00022 0.00000 -0.00627 -0.00482 2.09923 A3 2.07753 0.00075 0.00000 -0.00084 -0.00375 2.07378 A4 2.10929 -0.00023 0.00000 0.00626 0.00597 2.11526 A5 2.04111 0.00018 0.00000 0.00167 0.00154 2.04264 A6 2.12628 -0.00004 0.00000 -0.01154 -0.01170 2.11458 A7 2.06986 0.00026 0.00000 -0.01373 -0.01599 2.05387 A8 2.10104 0.00000 0.00000 -0.00249 -0.00010 2.10095 A9 1.72809 -0.00448 0.00000 -0.08676 -0.08990 1.63819 A10 2.03702 0.00008 0.00000 0.02121 0.02120 2.05822 A11 1.76322 -0.00114 0.00000 -0.03784 -0.03860 1.72462 A12 1.58358 0.00498 0.00000 0.11759 0.11711 1.70068 A13 2.14115 -0.00080 0.00000 -0.01176 -0.01334 2.12781 A14 2.02069 0.00088 0.00000 0.01610 0.01666 2.03735 A15 1.51833 -0.00345 0.00000 -0.02812 -0.02922 1.48911 A16 2.00489 0.00110 0.00000 0.02042 0.02020 2.02509 A17 1.74234 -0.00228 0.00000 -0.04562 -0.04463 1.69772 A18 1.91376 0.00334 0.00000 0.02384 0.02304 1.93680 A19 1.91583 0.00177 0.00000 0.02227 0.02314 1.93898 A20 1.90829 0.00009 0.00000 -0.00455 -0.00470 1.90360 A21 1.94918 -0.00056 0.00000 0.00703 0.00576 1.95494 A22 1.85294 -0.00175 0.00000 -0.02887 -0.02899 1.82395 A23 1.92896 -0.00061 0.00000 -0.00627 -0.00732 1.92164 A24 1.90604 0.00101 0.00000 0.00852 0.01010 1.91614 A25 1.99021 -0.00005 0.00000 0.00196 -0.00016 1.99004 A26 1.82240 -0.00043 0.00000 0.00321 0.00424 1.82665 A27 1.95509 0.00074 0.00000 0.00073 0.00102 1.95611 A28 1.88895 0.00011 0.00000 0.00120 0.00215 1.89110 A29 1.92554 -0.00008 0.00000 0.00151 0.00184 1.92738 A30 1.87406 -0.00036 0.00000 -0.00936 -0.00969 1.86437 A31 1.87744 0.00004 0.00000 0.00962 0.00821 1.88565 A32 1.82486 0.00191 0.00000 0.07301 0.06952 1.89438 A33 1.72683 -0.00469 0.00000 -0.13348 -0.13336 1.59347 A34 1.64262 0.00105 0.00000 0.05954 0.06139 1.70401 A35 2.15122 0.00226 0.00000 0.02918 0.03121 2.18243 A36 1.88198 -0.00060 0.00000 0.00073 -0.00241 1.87958 A37 2.11507 -0.00053 0.00000 -0.02090 -0.01991 2.09516 A38 1.82688 -0.00235 0.00000 -0.01691 -0.02037 1.80651 A39 1.47872 -0.00003 0.00000 0.01047 0.01309 1.49181 A40 1.98706 0.00283 0.00000 0.02196 0.02207 2.00914 A41 2.21560 0.00082 0.00000 0.00580 0.00476 2.22035 A42 1.85009 -0.00022 0.00000 -0.00115 0.00078 1.85087 A43 2.05174 -0.00064 0.00000 -0.01282 -0.01348 2.03826 A44 1.90257 -0.00014 0.00000 0.00653 0.00351 1.90607 A45 2.02195 -0.00130 0.00000 -0.00849 -0.00730 2.01465 A46 2.35814 0.00144 0.00000 0.00313 0.00432 2.36246 A47 1.89315 0.00135 0.00000 0.00471 0.00489 1.89804 A48 2.03608 -0.00112 0.00000 -0.00204 -0.00231 2.03377 A49 2.35357 -0.00020 0.00000 -0.00192 -0.00219 2.35138 D1 -0.05338 0.00003 0.00000 0.00774 0.00771 -0.04567 D2 -3.07481 0.00088 0.00000 0.04171 0.04251 -3.03231 D3 2.97189 -0.00056 0.00000 -0.00061 -0.00120 2.97069 D4 -0.04954 0.00029 0.00000 0.03336 0.03360 -0.01594 D5 0.07299 0.00011 0.00000 0.00697 0.00659 0.07958 D6 -2.64840 -0.00080 0.00000 -0.01126 -0.01206 -2.66046 D7 1.95580 -0.00395 0.00000 -0.09686 -0.09507 1.86074 D8 -2.95171 0.00073 0.00000 0.01450 0.01462 -2.93709 D9 0.61009 -0.00018 0.00000 -0.00373 -0.00403 0.60606 D10 -1.06890 -0.00334 0.00000 -0.08933 -0.08704 -1.15593 D11 3.00471 -0.00227 0.00000 -0.06457 -0.06477 2.93994 D12 -0.66318 0.00057 0.00000 -0.00627 -0.00641 -0.66959 D13 1.26369 0.00270 0.00000 0.00842 0.00666 1.27036 D14 -0.01546 -0.00140 0.00000 -0.03157 -0.03129 -0.04675 D15 2.59984 0.00144 0.00000 0.02673 0.02706 2.62690 D16 -1.75648 0.00357 0.00000 0.04141 0.04014 -1.71634 D17 -2.54469 -0.00063 0.00000 -0.07002 -0.06942 -2.61411 D18 1.71247 0.00041 0.00000 -0.04527 -0.04475 1.66772 D19 -0.39899 -0.00055 0.00000 -0.05746 -0.05803 -0.45702 D20 1.00950 -0.00157 0.00000 -0.07993 -0.07949 0.93001 D21 -1.01653 -0.00052 0.00000 -0.05518 -0.05482 -1.07134 D22 -3.12800 -0.00149 0.00000 -0.06737 -0.06809 3.08710 D23 -0.78366 -0.00288 0.00000 -0.10100 -0.10374 -0.88740 D24 -2.80969 -0.00183 0.00000 -0.07625 -0.07907 -2.88875 D25 1.36203 -0.00279 0.00000 -0.08844 -0.09234 1.26969 D26 0.58286 0.00314 0.00000 0.16831 0.16402 0.74689 D27 -1.63114 0.00249 0.00000 0.16096 0.15750 -1.47364 D28 2.59520 0.00285 0.00000 0.16751 0.16316 2.75836 D29 2.70590 0.00160 0.00000 0.11377 0.11425 2.82015 D30 0.49190 0.00095 0.00000 0.10643 0.10773 0.59963 D31 -1.56494 0.00130 0.00000 0.11298 0.11338 -1.45156 D32 -1.52793 0.00268 0.00000 0.15774 0.15725 -1.37069 D33 2.54125 0.00202 0.00000 0.15039 0.15073 2.69198 D34 0.48440 0.00238 0.00000 0.15694 0.15638 0.64079 D35 0.82763 -0.00188 0.00000 -0.05986 -0.05964 0.76799 D36 -1.23047 -0.00171 0.00000 -0.06441 -0.06489 -1.29536 D37 3.03015 -0.00139 0.00000 -0.05555 -0.05637 2.97378 D38 -2.79878 0.00016 0.00000 -0.01596 -0.01498 -2.81376 D39 1.42631 0.00033 0.00000 -0.02051 -0.02024 1.40607 D40 -0.59625 0.00065 0.00000 -0.01165 -0.01172 -0.60797 D41 -0.85400 0.00009 0.00000 -0.04572 -0.04415 -0.89814 D42 -2.91209 0.00026 0.00000 -0.05027 -0.04941 -2.96150 D43 1.34853 0.00057 0.00000 -0.04141 -0.04088 1.30765 D44 -1.47034 -0.00074 0.00000 0.08580 0.08852 -1.38181 D45 0.76207 0.00042 0.00000 0.08718 0.08728 0.84935 D46 2.89955 -0.00075 0.00000 0.05476 0.05380 2.95336 D47 2.67206 0.00077 0.00000 0.10481 0.10665 2.77871 D48 -1.37872 0.00193 0.00000 0.10619 0.10541 -1.27331 D49 0.75876 0.00076 0.00000 0.07377 0.07194 0.83070 D50 0.56013 -0.00068 0.00000 0.09534 0.09781 0.65794 D51 2.79253 0.00048 0.00000 0.09672 0.09657 2.88910 D52 -1.35317 -0.00069 0.00000 0.06430 0.06309 -1.29008 D53 -0.28759 0.00209 0.00000 0.08594 0.08520 -0.20238 D54 1.73195 0.00160 0.00000 0.09184 0.09178 1.82373 D55 -2.50551 0.00119 0.00000 0.08212 0.08240 -2.42311 D56 1.85061 0.00353 0.00000 0.11495 0.11380 1.96441 D57 -2.41304 0.00304 0.00000 0.12085 0.12038 -2.29266 D58 -0.36731 0.00263 0.00000 0.11112 0.11100 -0.25631 D59 -2.40036 0.00166 0.00000 0.08137 0.08045 -2.31992 D60 -0.38083 0.00117 0.00000 0.08727 0.08703 -0.29380 D61 1.66490 0.00075 0.00000 0.07754 0.07764 1.74255 D62 0.18637 -0.00180 0.00000 -0.09930 -0.09914 0.08723 D63 -2.92548 -0.00167 0.00000 -0.13212 -0.13142 -3.05690 D64 -0.12344 0.00043 0.00000 0.07228 0.07184 -0.05160 D65 2.99258 0.00172 0.00000 0.09692 0.09646 3.08904 D66 0.47197 -0.00171 0.00000 -0.11896 -0.12196 0.35001 D67 2.12083 -0.00330 0.00000 -0.11668 -0.11942 2.00141 D68 -1.63391 -0.00369 0.00000 -0.13526 -0.13758 -1.77149 D69 -1.46954 0.00169 0.00000 -0.01848 -0.01885 -1.48840 D70 0.17931 0.00010 0.00000 -0.01620 -0.01631 0.16300 D71 2.70775 -0.00029 0.00000 -0.03479 -0.03447 2.67329 D72 2.20489 -0.00004 0.00000 -0.02652 -0.02724 2.17764 D73 -2.42945 -0.00163 0.00000 -0.02424 -0.02470 -2.45415 D74 0.09900 -0.00202 0.00000 -0.04283 -0.04286 0.05614 D75 1.87373 0.00329 0.00000 0.08235 0.08101 1.95475 D76 -1.23563 0.00167 0.00000 0.05126 0.04998 -1.18565 D77 0.01096 0.00098 0.00000 -0.01678 -0.01625 -0.00528 D78 -3.09840 -0.00064 0.00000 -0.04787 -0.04728 3.13750 D79 -2.61103 -0.00173 0.00000 -0.04276 -0.04249 -2.65352 D80 0.56280 -0.00335 0.00000 -0.07386 -0.07353 0.48927 D81 -2.17734 0.00389 0.00000 0.09925 0.10175 -2.07560 D82 0.92632 0.00365 0.00000 0.14083 0.14293 1.06925 D83 -0.17872 0.00238 0.00000 0.08944 0.08893 -0.08978 D84 2.92495 0.00214 0.00000 0.13102 0.13011 3.05506 D85 2.41748 0.00262 0.00000 0.08011 0.07986 2.49734 D86 -0.76204 0.00238 0.00000 0.12169 0.12104 -0.64100 Item Value Threshold Converged? Maximum Force 0.009332 0.000450 NO RMS Force 0.001924 0.000300 NO Maximum Displacement 0.832577 0.001800 NO RMS Displacement 0.115071 0.001200 NO Predicted change in Energy=-1.682886D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046511 1.556043 5.715402 2 1 0 -0.875018 2.032851 5.351271 3 6 0 1.159538 2.325624 6.039800 4 1 0 1.158172 3.415516 5.900213 5 6 0 0.167481 0.160684 5.714563 6 1 0 -0.653224 -0.423759 5.269468 7 6 0 2.337763 1.637003 6.367177 8 1 0 3.307576 2.151132 6.453559 9 6 0 1.052928 -0.518950 6.700197 10 1 0 1.469969 -1.467692 6.279538 11 1 0 0.436382 -0.848709 7.582213 12 6 0 2.184340 0.386999 7.171403 13 1 0 1.941511 0.746043 8.214101 14 1 0 3.142185 -0.188330 7.241736 15 8 0 3.772064 -0.727877 4.000293 16 6 0 2.450772 1.196384 4.289777 17 6 0 1.566116 0.133785 4.007704 18 1 0 2.275274 2.244789 4.032477 19 1 0 0.668230 0.168138 3.383062 20 6 0 2.414138 -1.092846 3.901506 21 6 0 3.833710 0.648268 4.278997 22 8 0 2.201398 -2.285733 3.752130 23 8 0 4.945680 1.119773 4.453228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099615 0.000000 3 C 1.391517 2.167766 0.000000 4 H 2.174301 2.519318 1.098795 0.000000 5 C 1.400593 2.173430 2.403523 3.407326 0.000000 6 H 2.146649 2.467959 3.382104 4.291740 1.101472 7 C 2.383527 3.392746 1.403420 2.184628 2.704727 8 H 3.396108 4.327023 2.194473 2.554368 3.790541 9 C 2.507647 3.471062 2.922173 4.016351 1.489091 10 H 3.389315 4.314447 3.813540 4.907833 2.160389 11 H 3.069172 3.873018 3.602552 4.640444 2.139929 12 C 2.838470 3.921911 2.467592 3.441055 2.498264 13 H 3.238922 4.217168 2.798953 3.618533 3.120499 14 H 3.867264 4.964416 3.419869 4.327089 3.361984 15 O 4.694426 5.571547 4.506523 5.254506 4.089166 16 C 2.818197 3.589893 2.450520 3.031314 2.883767 17 C 2.692258 3.372056 3.016435 3.810219 2.206869 18 H 2.876455 3.421765 2.297987 2.471225 3.408181 19 H 2.784353 3.119714 3.457511 4.137820 2.384681 20 C 3.989047 4.763439 4.222827 5.088970 3.147377 21 C 4.150926 5.023839 3.614574 4.176662 3.967345 22 O 4.822574 5.538209 5.252002 6.181167 3.738037 23 O 5.077920 5.959926 4.278569 4.659336 5.034084 6 7 8 9 10 6 H 0.000000 7 C 3.794431 0.000000 8 H 4.870326 1.101058 0.000000 9 C 2.228677 2.531766 3.503371 0.000000 10 H 2.572545 3.224884 4.062385 1.118476 0.000000 11 H 2.591643 3.357131 4.303099 1.125532 1.774375 12 C 3.510905 1.494265 2.211137 1.524097 2.178446 13 H 4.095357 2.088529 2.634372 2.163722 2.977500 14 H 4.283737 2.178024 2.474198 2.183477 2.314930 15 O 4.613726 3.640332 3.810900 3.837555 3.322939 16 C 3.635857 2.126618 2.515474 3.272073 3.466760 17 C 2.613116 2.902105 3.617261 2.817613 2.781223 18 H 4.150590 2.413324 2.633639 4.031019 4.413650 19 H 2.378048 3.721537 4.508476 3.409320 3.421739 20 C 3.424575 3.679326 4.223103 3.164636 2.585923 21 C 4.718353 2.752444 2.695206 3.867474 3.750562 22 O 3.730701 4.716452 5.311038 3.623755 2.755353 23 O 5.864850 3.275967 2.783596 4.784119 4.702227 11 12 13 14 15 11 H 0.000000 12 C 2.179701 0.000000 13 H 2.282089 1.129202 0.000000 14 H 2.805958 1.119561 1.805593 0.000000 15 O 4.896073 3.717493 4.824887 3.345865 0.000000 16 C 4.368102 3.004972 3.982772 3.333098 2.352104 17 C 3.875398 3.233467 4.267265 3.612023 2.368274 18 H 5.054887 3.648631 4.454617 4.119580 3.328387 19 H 4.326731 4.086320 5.029329 4.597487 3.289012 20 C 4.185538 3.596523 4.712045 3.536289 1.409583 21 C 4.969307 3.339864 4.367495 3.155300 1.405436 22 O 4.455318 4.339956 5.400777 4.178700 2.226094 23 O 5.830886 3.943403 4.827926 3.569244 2.235248 16 17 18 19 20 16 C 0.000000 17 C 1.411134 0.000000 18 H 1.093689 2.227074 0.000000 19 H 2.248750 1.094329 2.704960 0.000000 20 C 2.322213 1.495006 3.343089 2.215189 0.000000 21 C 1.487637 2.340998 2.244632 3.324678 2.277973 22 O 3.532194 2.514551 4.539789 2.916899 1.220881 23 O 2.501429 3.548537 2.928098 4.510813 3.407167 21 22 23 21 C 0.000000 22 O 3.398587 0.000000 23 O 1.220307 4.429458 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.317872 0.221681 -0.949787 2 1 0 2.938350 0.451956 -1.827930 3 6 0 2.060825 -1.098509 -0.592932 4 1 0 2.433381 -1.935066 -1.200160 5 6 0 1.652462 1.247497 -0.266711 6 1 0 1.713325 2.264422 -0.685519 7 6 0 1.152990 -1.310554 0.456095 8 1 0 0.747932 -2.309065 0.682439 9 6 0 1.339473 1.107621 1.182381 10 1 0 0.407564 1.665860 1.448656 11 1 0 2.149112 1.607730 1.783380 12 6 0 1.213235 -0.352375 1.601125 13 1 0 2.146441 -0.641850 2.167189 14 1 0 0.353101 -0.483927 2.305596 15 8 0 -2.221349 0.037069 0.233018 16 6 0 -0.335559 -0.727809 -0.946452 17 6 0 -0.333420 0.679937 -1.044153 18 1 0 0.070542 -1.410142 -1.698555 19 1 0 -0.067463 1.282353 -1.918178 20 6 0 -1.493244 1.152611 -0.227800 21 6 0 -1.526052 -1.123694 -0.147036 22 8 0 -1.931391 2.240794 0.110482 23 8 0 -1.995233 -2.186701 0.225839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2180215 0.8282310 0.6441995 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.3057923888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998524 -0.042266 -0.014050 -0.031066 Ang= -6.23 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) = -0.389078967477E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-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 -0.004485227 -0.002697931 0.003318569 2 1 0.000746120 -0.000089180 -0.001657246 3 6 -0.003100074 0.001813891 0.008460289 4 1 -0.000035596 0.000175946 -0.000451619 5 6 0.001389246 0.002196917 -0.001815257 6 1 0.002082771 -0.003764066 0.000624470 7 6 -0.002553669 -0.000052502 0.000142166 8 1 -0.000188545 0.001494341 0.000252480 9 6 0.001746340 0.003066785 -0.002600546 10 1 0.001349144 -0.002089111 -0.004567998 11 1 -0.001033835 0.003033759 0.000397736 12 6 -0.000740143 0.000403502 -0.000745853 13 1 0.001480651 -0.001825613 0.000775026 14 1 0.000507294 0.000423488 -0.002606916 15 8 0.001764340 -0.000653795 0.003075458 16 6 0.006665069 -0.000445861 -0.002246689 17 6 -0.001649527 -0.003764190 -0.002064505 18 1 0.002631079 0.000322149 -0.005092734 19 1 -0.000610097 0.002673048 0.002176562 20 6 -0.004387987 -0.000538079 0.004759440 21 6 -0.000879449 -0.002065722 0.000568478 22 8 -0.001258909 0.001824136 -0.000553471 23 8 0.000561005 0.000558088 -0.000147839 ------------------------------------------------------------------- Cartesian Forces: Max 0.008460289 RMS 0.002461434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007597911 RMS 0.002349710 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 --- -0.10300 -0.00548 0.00252 0.00531 0.00676 Eigenvalues --- 0.00827 0.01105 0.01409 0.01579 0.01781 Eigenvalues --- 0.02017 0.02342 0.02441 0.02751 0.03116 Eigenvalues --- 0.03203 0.03266 0.03484 0.03580 0.03862 Eigenvalues --- 0.03913 0.04123 0.04357 0.04474 0.04705 Eigenvalues --- 0.05996 0.06421 0.06628 0.07288 0.08257 Eigenvalues --- 0.08854 0.09955 0.10200 0.10759 0.11082 Eigenvalues --- 0.11909 0.12960 0.15336 0.17693 0.21687 Eigenvalues --- 0.23580 0.26790 0.29502 0.31146 0.32624 Eigenvalues --- 0.36052 0.38467 0.39171 0.39921 0.40071 Eigenvalues --- 0.40330 0.40488 0.40701 0.40826 0.41057 Eigenvalues --- 0.43666 0.44248 0.46837 0.50406 0.70474 Eigenvalues --- 0.73603 0.94814 0.96122 Eigenvectors required to have negative eigenvalues: R11 R8 R2 R3 D73 1 0.64540 0.55419 0.14395 -0.13981 -0.13563 R19 D15 D6 D85 R5 1 -0.11758 0.11208 -0.11183 0.10904 -0.10527 RFO step: Lambda0=6.355383418D-06 Lambda=-1.64414256D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.881 Iteration 1 RMS(Cart)= 0.12621032 RMS(Int)= 0.00688968 Iteration 2 RMS(Cart)= 0.00923424 RMS(Int)= 0.00205119 Iteration 3 RMS(Cart)= 0.00006542 RMS(Int)= 0.00205079 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00205079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07797 -0.00012 0.00000 -0.00062 -0.00062 2.07735 R2 2.62959 0.00438 0.00000 0.00321 0.00215 2.63173 R3 2.64674 -0.00001 0.00000 0.00673 0.00596 2.65269 R4 2.07642 0.00023 0.00000 0.00043 0.00043 2.07685 R5 2.65208 0.00341 0.00000 0.00575 0.00552 2.65760 R6 2.08148 0.00019 0.00000 0.00108 0.00108 2.08256 R7 2.81397 -0.00600 0.00000 -0.00281 -0.00030 2.81368 R8 4.17038 -0.00470 0.00000 0.03123 0.03265 4.20303 R9 2.08070 0.00055 0.00000 0.00218 0.00218 2.08288 R10 2.82375 -0.00220 0.00000 0.01451 0.01286 2.83661 R11 4.01873 0.00427 0.00000 -0.03767 -0.03940 3.97932 R12 2.11361 0.00399 0.00000 0.00476 0.00476 2.11837 R13 2.12695 -0.00001 0.00000 0.00198 0.00198 2.12892 R14 2.88013 -0.00293 0.00000 -0.00811 -0.00700 2.87312 R15 2.13388 -0.00018 0.00000 -0.00123 -0.00123 2.13265 R16 2.11566 0.00005 0.00000 0.00117 0.00117 2.11683 R17 2.66373 0.00311 0.00000 0.00872 0.00872 2.67245 R18 2.65589 0.00143 0.00000 0.00283 0.00349 2.65938 R19 2.66666 0.00003 0.00000 0.00682 0.00673 2.67339 R20 2.06677 0.00108 0.00000 0.00302 0.00302 2.06979 R21 2.81123 -0.00006 0.00000 -0.00180 -0.00139 2.80984 R22 2.06798 -0.00066 0.00000 0.00058 0.00058 2.06856 R23 2.82515 -0.00403 0.00000 -0.01126 -0.01193 2.81323 R24 2.30713 -0.00150 0.00000 0.00120 0.00120 2.30833 R25 2.30605 0.00071 0.00000 0.00165 0.00165 2.30769 A1 2.10332 0.00007 0.00000 -0.00197 -0.00097 2.10235 A2 2.09923 0.00017 0.00000 -0.00350 -0.00263 2.09659 A3 2.07378 -0.00034 0.00000 0.00233 -0.00007 2.07371 A4 2.11526 0.00031 0.00000 -0.00086 -0.00054 2.11472 A5 2.04264 -0.00115 0.00000 -0.00015 -0.00224 2.04040 A6 2.11458 0.00061 0.00000 -0.00439 -0.00345 2.11113 A7 2.05387 0.00122 0.00000 0.03658 0.03574 2.08962 A8 2.10095 -0.00029 0.00000 -0.01347 -0.01135 2.08960 A9 1.63819 0.00676 0.00000 0.06628 0.06458 1.70278 A10 2.05822 -0.00073 0.00000 -0.02109 -0.02205 2.03617 A11 1.72462 0.00017 0.00000 -0.00307 -0.00338 1.72123 A12 1.70068 -0.00731 0.00000 -0.06695 -0.06870 1.63199 A13 2.12781 0.00123 0.00000 0.02266 0.02103 2.14884 A14 2.03735 -0.00171 0.00000 -0.00682 -0.00088 2.03647 A15 1.48911 0.00760 0.00000 0.17637 0.17749 1.66660 A16 2.02509 0.00034 0.00000 -0.02255 -0.02680 1.99828 A17 1.69772 0.00021 0.00000 -0.03465 -0.03793 1.65979 A18 1.93680 -0.00739 0.00000 -0.11943 -0.12610 1.81070 A19 1.93898 -0.00252 0.00000 -0.00749 -0.00801 1.93097 A20 1.90360 -0.00104 0.00000 -0.01155 -0.01088 1.89272 A21 1.95494 0.00237 0.00000 0.00928 0.00889 1.96382 A22 1.82395 0.00202 0.00000 0.00605 0.00595 1.82990 A23 1.92164 0.00067 0.00000 0.01121 0.01075 1.93240 A24 1.91614 -0.00160 0.00000 -0.00821 -0.00745 1.90869 A25 1.99004 0.00086 0.00000 0.00442 -0.00120 1.98884 A26 1.82665 0.00156 0.00000 0.01216 0.01312 1.83976 A27 1.95611 -0.00215 0.00000 -0.01979 -0.01726 1.93885 A28 1.89110 -0.00110 0.00000 -0.00333 -0.00081 1.89028 A29 1.92738 0.00074 0.00000 0.00927 0.00998 1.93737 A30 1.86437 0.00009 0.00000 -0.00266 -0.00344 1.86093 A31 1.88565 -0.00022 0.00000 0.00107 0.00029 1.88594 A32 1.89438 -0.00267 0.00000 -0.00869 -0.01517 1.87922 A33 1.59347 0.00444 0.00000 0.02133 0.02203 1.61550 A34 1.70401 -0.00235 0.00000 -0.00919 -0.00450 1.69951 A35 2.18243 -0.00193 0.00000 -0.00601 -0.00358 2.17885 A36 1.87958 0.00101 0.00000 0.00129 -0.00018 1.87939 A37 2.09516 0.00101 0.00000 0.00179 0.00151 2.09667 A38 1.80651 0.00351 0.00000 0.04679 0.04342 1.84993 A39 1.49181 0.00012 0.00000 0.05148 0.05577 1.54758 A40 2.00914 -0.00598 0.00000 -0.11332 -0.11265 1.89648 A41 2.22035 -0.00161 0.00000 -0.02863 -0.03022 2.19014 A42 1.85087 0.00064 0.00000 0.00313 0.00386 1.85473 A43 2.03826 0.00191 0.00000 0.02467 0.02562 2.06388 A44 1.90607 0.00007 0.00000 0.00320 0.00133 1.90740 A45 2.01465 0.00178 0.00000 0.00491 0.00568 2.02033 A46 2.36246 -0.00185 0.00000 -0.00819 -0.00746 2.35500 A47 1.89804 -0.00146 0.00000 -0.00069 -0.00084 1.89720 A48 2.03377 0.00102 0.00000 0.00311 0.00318 2.03695 A49 2.35138 0.00044 0.00000 -0.00242 -0.00235 2.34903 D1 -0.04567 0.00032 0.00000 0.03520 0.03450 -0.01118 D2 -3.03231 0.00194 0.00000 0.07441 0.07446 -2.95785 D3 2.97069 -0.00064 0.00000 0.00646 0.00449 2.97518 D4 -0.01594 0.00098 0.00000 0.04568 0.04445 0.02851 D5 0.07958 -0.00160 0.00000 -0.02897 -0.02988 0.04970 D6 -2.66046 -0.00196 0.00000 -0.02993 -0.03149 -2.69195 D7 1.86074 0.00255 0.00000 0.01064 0.01233 1.87307 D8 -2.93709 -0.00063 0.00000 -0.00042 -0.00009 -2.93718 D9 0.60606 -0.00100 0.00000 -0.00138 -0.00171 0.60435 D10 -1.15593 0.00351 0.00000 0.03920 0.04212 -1.11381 D11 2.93994 0.00023 0.00000 -0.00590 -0.00598 2.93396 D12 -0.66959 -0.00005 0.00000 -0.02814 -0.02908 -0.69867 D13 1.27036 -0.00469 0.00000 -0.07355 -0.07730 1.19305 D14 -0.04675 0.00188 0.00000 0.03297 0.03362 -0.01314 D15 2.62690 0.00160 0.00000 0.01072 0.01052 2.63742 D16 -1.71634 -0.00303 0.00000 -0.03469 -0.03770 -1.75404 D17 -2.61411 -0.00067 0.00000 -0.07429 -0.07342 -2.68753 D18 1.66772 -0.00111 0.00000 -0.07069 -0.06994 1.59778 D19 -0.45702 0.00007 0.00000 -0.05845 -0.05884 -0.51586 D20 0.93001 -0.00148 0.00000 -0.08819 -0.08792 0.84209 D21 -1.07134 -0.00192 0.00000 -0.08458 -0.08444 -1.15578 D22 3.08710 -0.00074 0.00000 -0.07234 -0.07334 3.01376 D23 -0.88740 0.00275 0.00000 -0.04016 -0.04142 -0.92882 D24 -2.88875 0.00232 0.00000 -0.03655 -0.03794 -2.92670 D25 1.26969 0.00350 0.00000 -0.02431 -0.02684 1.24285 D26 0.74689 -0.00141 0.00000 0.06717 0.06884 0.81573 D27 -1.47364 -0.00007 0.00000 0.08039 0.07834 -1.39530 D28 2.75836 -0.00133 0.00000 0.04536 0.04446 2.80282 D29 2.82015 0.00132 0.00000 0.11835 0.12031 2.94047 D30 0.59963 0.00266 0.00000 0.13157 0.12981 0.72944 D31 -1.45156 0.00140 0.00000 0.09653 0.09593 -1.35563 D32 -1.37069 -0.00126 0.00000 0.07868 0.08129 -1.28940 D33 2.69198 0.00008 0.00000 0.09190 0.09079 2.78277 D34 0.64079 -0.00118 0.00000 0.05686 0.05691 0.69770 D35 0.76799 0.00057 0.00000 -0.03408 -0.03383 0.73416 D36 -1.29536 0.00044 0.00000 -0.04024 -0.04072 -1.33608 D37 2.97378 0.00047 0.00000 -0.03452 -0.03572 2.93807 D38 -2.81376 0.00059 0.00000 -0.04297 -0.04258 -2.85634 D39 1.40607 0.00046 0.00000 -0.04914 -0.04947 1.35660 D40 -0.60797 0.00050 0.00000 -0.04342 -0.04447 -0.65244 D41 -0.89814 -0.00380 0.00000 -0.17806 -0.17380 -1.07194 D42 -2.96150 -0.00393 0.00000 -0.18422 -0.18069 3.14100 D43 1.30765 -0.00390 0.00000 -0.17850 -0.17569 1.13196 D44 -1.38181 0.00357 0.00000 0.16789 0.16900 -1.21281 D45 0.84935 0.00265 0.00000 0.16824 0.17029 1.01963 D46 2.95336 0.00418 0.00000 0.17269 0.17511 3.12847 D47 2.77871 0.00158 0.00000 0.12690 0.12689 2.90561 D48 -1.27331 0.00066 0.00000 0.12725 0.12818 -1.14514 D49 0.83070 0.00219 0.00000 0.13169 0.13300 0.96370 D50 0.65794 0.00392 0.00000 0.21678 0.20973 0.86767 D51 2.88910 0.00300 0.00000 0.21714 0.21102 3.10012 D52 -1.29008 0.00453 0.00000 0.22158 0.21584 -1.07424 D53 -0.20238 -0.00092 0.00000 0.07049 0.07167 -0.13071 D54 1.82373 0.00080 0.00000 0.08600 0.08675 1.91048 D55 -2.42311 0.00068 0.00000 0.08603 0.08772 -2.33539 D56 1.96441 -0.00198 0.00000 0.07571 0.07576 2.04017 D57 -2.29266 -0.00026 0.00000 0.09121 0.09084 -2.20182 D58 -0.25631 -0.00038 0.00000 0.09124 0.09181 -0.16451 D59 -2.31992 -0.00008 0.00000 0.08464 0.08473 -2.23519 D60 -0.29380 0.00165 0.00000 0.10015 0.09980 -0.19400 D61 1.74255 0.00153 0.00000 0.10017 0.10077 1.84332 D62 0.08723 -0.00063 0.00000 -0.07958 -0.07890 0.00832 D63 -3.05690 -0.00089 0.00000 -0.10473 -0.10406 3.12223 D64 -0.05160 0.00096 0.00000 0.05305 0.05171 0.00011 D65 3.08904 -0.00031 0.00000 0.05690 0.05492 -3.13922 D66 0.35001 -0.00099 0.00000 -0.13313 -0.13711 0.21290 D67 2.00141 0.00142 0.00000 -0.03873 -0.04213 1.95927 D68 -1.77149 0.00381 0.00000 -0.02841 -0.03130 -1.80279 D69 -1.48840 -0.00369 0.00000 -0.15125 -0.15214 -1.64054 D70 0.16300 -0.00128 0.00000 -0.05685 -0.05717 0.10583 D71 2.67329 0.00111 0.00000 -0.04653 -0.04633 2.62696 D72 2.17764 -0.00433 0.00000 -0.14662 -0.14854 2.02910 D73 -2.45415 -0.00192 0.00000 -0.05222 -0.05356 -2.50771 D74 0.05614 0.00047 0.00000 -0.04190 -0.04273 0.01341 D75 1.95475 -0.00435 0.00000 -0.01747 -0.02184 1.93290 D76 -1.18565 -0.00276 0.00000 -0.02232 -0.02588 -1.21153 D77 -0.00528 -0.00080 0.00000 -0.00473 -0.00358 -0.00886 D78 3.13750 0.00080 0.00000 -0.00957 -0.00761 3.12989 D79 -2.65352 -0.00035 0.00000 0.00240 0.00160 -2.65192 D80 0.48927 0.00124 0.00000 -0.00245 -0.00243 0.48684 D81 -2.07560 -0.00144 0.00000 0.07590 0.07789 -1.99771 D82 1.06925 -0.00113 0.00000 0.10819 0.10986 1.17911 D83 -0.08978 0.00014 0.00000 0.07602 0.07601 -0.01377 D84 3.05506 0.00046 0.00000 0.10830 0.10799 -3.12014 D85 2.49734 0.00081 0.00000 0.06358 0.06307 2.56041 D86 -0.64100 0.00113 0.00000 0.09586 0.09504 -0.54595 Item Value Threshold Converged? Maximum Force 0.007598 0.000450 NO RMS Force 0.002350 0.000300 NO Maximum Displacement 0.544934 0.001800 NO RMS Displacement 0.129112 0.001200 NO Predicted change in Energy=-1.477816D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049879 1.545521 5.781240 2 1 0 -1.002265 1.982955 5.449512 3 6 0 1.026769 2.365264 6.110382 4 1 0 0.952137 3.459247 6.036321 5 6 0 0.155889 0.159467 5.697489 6 1 0 -0.622452 -0.482745 5.254487 7 6 0 2.269705 1.736364 6.303746 8 1 0 3.219766 2.290191 6.378137 9 6 0 1.122456 -0.500358 6.617981 10 1 0 1.526077 -1.440290 6.159454 11 1 0 0.564547 -0.842936 7.534800 12 6 0 2.255149 0.424764 7.033608 13 1 0 2.115958 0.688737 8.121989 14 1 0 3.245688 -0.092143 6.953369 15 8 0 3.696386 -0.858823 4.250214 16 6 0 2.531979 1.184676 4.288527 17 6 0 1.583299 0.178004 3.991915 18 1 0 2.470673 2.222943 3.945163 19 1 0 0.731432 0.287759 3.313311 20 6 0 2.330623 -1.109483 3.982222 21 6 0 3.856283 0.526169 4.441727 22 8 0 2.036505 -2.276149 3.771304 23 8 0 4.986769 0.920004 4.682920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099287 0.000000 3 C 1.392654 2.167923 0.000000 4 H 2.175189 2.518624 1.099024 0.000000 5 C 1.403745 2.174378 2.407167 3.411358 0.000000 6 H 2.172365 2.502393 3.400536 4.316236 1.102044 7 C 2.385351 3.390620 1.406340 2.185366 2.705987 8 H 3.406082 4.333853 2.210557 2.574038 3.793496 9 C 2.502024 3.470821 2.911804 4.005722 1.488935 10 H 3.397315 4.314526 3.838484 4.934575 2.156397 11 H 3.026089 3.845644 3.540503 4.572137 2.132492 12 C 2.852661 3.943103 2.475238 3.449711 2.502497 13 H 3.302126 4.305862 2.836131 3.657898 3.162309 14 H 3.862200 4.961121 3.416589 4.325937 3.344757 15 O 4.707378 5.620617 4.580591 5.419115 3.958110 16 C 3.004063 3.804736 2.641704 3.274807 2.946529 17 C 2.781915 3.473841 3.095438 3.917208 2.224145 18 H 3.191123 3.792356 2.606394 2.864846 3.561854 19 H 2.878035 3.231524 3.496693 4.185909 2.456016 20 C 3.994033 4.777474 4.278197 5.195464 3.046612 21 C 4.253407 5.171397 3.764682 4.424900 3.924834 22 O 4.795623 5.494585 5.294673 6.261064 3.630307 23 O 5.192822 6.130747 4.450621 4.955573 4.994514 6 7 8 9 10 6 H 0.000000 7 C 3.793410 0.000000 8 H 4.869743 1.102214 0.000000 9 C 2.214526 2.533348 3.499057 0.000000 10 H 2.520324 3.265721 4.102791 1.120995 0.000000 11 H 2.595867 3.328039 4.266678 1.126578 1.781277 12 C 3.502775 1.501068 2.199987 1.520392 2.184976 13 H 4.134468 2.104084 2.612291 2.159406 2.955040 14 H 4.242791 2.172094 2.450935 2.187977 2.324836 15 O 4.449984 3.603805 3.830342 3.515670 2.948481 16 C 3.696459 2.105767 2.462049 3.201945 3.376781 17 C 2.626026 2.871272 3.582376 2.751140 2.705619 18 H 4.313062 2.416622 2.546571 4.046976 4.383449 19 H 2.488945 3.661617 4.426590 3.419777 3.423177 20 C 3.275990 3.673150 4.253090 2.962757 2.344582 21 C 4.662355 2.729271 2.695666 3.641930 3.499629 22 O 3.533579 4.750569 5.389541 3.477425 2.581173 23 O 5.810142 3.267409 2.805971 4.549155 4.441568 11 12 13 14 15 11 H 0.000000 12 C 2.171726 0.000000 13 H 2.257807 1.128552 0.000000 14 H 2.844340 1.120179 1.803257 0.000000 15 O 4.538410 3.387041 4.459074 2.845694 0.000000 16 C 4.303520 2.861742 3.887732 3.039906 2.352275 17 C 3.825206 3.124767 4.195484 3.406865 2.367882 18 H 5.091014 3.580278 4.463797 3.874220 3.330572 19 H 4.373476 4.022573 5.020068 4.440251 3.314119 20 C 3.976290 3.416221 4.518556 3.271092 1.414198 21 C 4.719859 3.048239 4.074247 2.657721 1.407284 22 O 4.287733 4.240915 5.265484 4.044446 2.234585 23 O 5.549524 3.637684 4.485781 3.034921 2.239766 16 17 18 19 20 16 C 0.000000 17 C 1.414695 0.000000 18 H 1.095288 2.229663 0.000000 19 H 2.235504 1.094635 2.677524 0.000000 20 C 2.323259 1.488695 3.335574 2.226463 0.000000 21 C 1.486903 2.343076 2.246226 3.330894 2.283449 22 O 3.534165 2.505381 4.523335 2.913176 1.221516 23 O 2.500318 3.551290 2.927913 4.514804 3.415393 21 22 23 21 C 0.000000 22 O 3.407938 0.000000 23 O 1.221179 4.444153 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.446325 0.410635 -0.738325 2 1 0 3.145748 0.774362 -1.504446 3 6 0 2.265448 -0.955807 -0.539316 4 1 0 2.806079 -1.695432 -1.146379 5 6 0 1.589685 1.309035 -0.082928 6 1 0 1.587845 2.372356 -0.372491 7 6 0 1.197692 -1.342262 0.290349 8 1 0 0.841782 -2.382492 0.368598 9 6 0 1.085099 0.986912 1.280361 10 1 0 0.107110 1.500467 1.471219 11 1 0 1.794769 1.427345 2.036380 12 6 0 0.961816 -0.509880 1.517015 13 1 0 1.763059 -0.820236 2.248670 14 1 0 -0.020890 -0.761648 1.992095 15 8 0 -2.137704 0.022133 0.259247 16 6 0 -0.319403 -0.724431 -1.032890 17 6 0 -0.300718 0.689435 -1.077560 18 1 0 0.042330 -1.380531 -1.831851 19 1 0 -0.013331 1.294081 -1.943608 20 6 0 -1.448221 1.148107 -0.247459 21 6 0 -1.479473 -1.134594 -0.198094 22 8 0 -1.917793 2.235957 0.049502 23 8 0 -1.950002 -2.206985 0.148113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2339901 0.8511621 0.6524127 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4369502699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999135 -0.028791 0.027762 -0.011403 Ang= -4.77 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) = -0.460485848652E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001917500 -0.004717317 -0.001938903 2 1 -0.000224000 0.000152221 0.000105170 3 6 0.003476589 -0.004067967 -0.006473501 4 1 -0.000288667 -0.000255221 0.000478682 5 6 0.006931642 0.002751694 -0.004928201 6 1 0.001421327 0.000001411 -0.000266883 7 6 0.000462042 -0.008126661 -0.000540028 8 1 -0.002402057 0.003880820 0.001260859 9 6 -0.001496975 0.000884142 0.001089084 10 1 0.000841917 -0.001267959 -0.000950457 11 1 -0.000617649 0.001801410 0.000339975 12 6 -0.000445571 0.005417147 0.001647643 13 1 0.001466091 -0.001270358 0.000186520 14 1 0.000103889 -0.000416755 -0.002899502 15 8 -0.001287393 -0.000566235 0.001085284 16 6 -0.003574057 0.006871690 0.008187107 17 6 -0.005424500 0.002001654 -0.000329632 18 1 0.000543418 -0.000688892 -0.000486112 19 1 -0.001224944 0.001017068 0.003418074 20 6 0.000467088 -0.001634275 -0.000031311 21 6 0.000085148 -0.002875350 0.000101978 22 8 0.000692412 0.002305084 0.001147718 23 8 -0.001423251 -0.001197351 -0.000203564 ------------------------------------------------------------------- Cartesian Forces: Max 0.008187107 RMS 0.002766799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010776319 RMS 0.001565362 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 --- -0.10191 0.00024 0.00257 0.00667 0.00825 Eigenvalues --- 0.00897 0.01118 0.01409 0.01585 0.01799 Eigenvalues --- 0.02074 0.02429 0.02512 0.02755 0.03126 Eigenvalues --- 0.03219 0.03270 0.03493 0.03637 0.03864 Eigenvalues --- 0.03963 0.04126 0.04399 0.04475 0.04907 Eigenvalues --- 0.06151 0.06457 0.06759 0.07314 0.08240 Eigenvalues --- 0.09226 0.09867 0.10183 0.10685 0.11049 Eigenvalues --- 0.11900 0.12930 0.15326 0.17703 0.21618 Eigenvalues --- 0.23585 0.26669 0.29456 0.31096 0.32520 Eigenvalues --- 0.36139 0.38450 0.39157 0.39920 0.40071 Eigenvalues --- 0.40330 0.40484 0.40676 0.40811 0.41055 Eigenvalues --- 0.43683 0.44235 0.46867 0.50337 0.70740 Eigenvalues --- 0.73423 0.94806 0.96147 Eigenvectors required to have negative eigenvalues: R11 R8 R3 R2 D73 1 0.64766 0.54675 -0.13996 0.13826 -0.12993 R19 D15 R5 D85 D6 1 -0.11631 0.11321 -0.11180 0.10980 -0.10947 RFO step: Lambda0=6.079976723D-04 Lambda=-8.24722088D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.07026171 RMS(Int)= 0.00207336 Iteration 2 RMS(Cart)= 0.00305835 RMS(Int)= 0.00069533 Iteration 3 RMS(Cart)= 0.00000414 RMS(Int)= 0.00069532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07735 0.00022 0.00000 0.00101 0.00101 2.07836 R2 2.63173 -0.00161 0.00000 0.00441 0.00387 2.63560 R3 2.65269 -0.00595 0.00000 -0.02417 -0.02539 2.62730 R4 2.07685 -0.00027 0.00000 0.00043 0.00043 2.07728 R5 2.65760 -0.00433 0.00000 -0.00736 -0.00662 2.65097 R6 2.08256 -0.00090 0.00000 0.00155 0.00155 2.08411 R7 2.81368 -0.00083 0.00000 0.00050 0.00104 2.81472 R8 4.20303 -0.01078 0.00000 -0.14586 -0.14663 4.05640 R9 2.08288 -0.00004 0.00000 0.00287 0.00287 2.08575 R10 2.83661 -0.00394 0.00000 -0.02538 -0.02553 2.81108 R11 3.97932 -0.00671 0.00000 0.15284 0.15354 4.13286 R12 2.11837 0.00176 0.00000 0.00272 0.00272 2.12109 R13 2.12892 0.00003 0.00000 0.00027 0.00027 2.12920 R14 2.87312 0.00023 0.00000 0.00671 0.00719 2.88032 R15 2.13265 -0.00030 0.00000 -0.00174 -0.00174 2.13091 R16 2.11683 0.00049 0.00000 0.00383 0.00383 2.12066 R17 2.67245 -0.00226 0.00000 -0.00885 -0.00911 2.66334 R18 2.65938 -0.00080 0.00000 0.00367 0.00384 2.66322 R19 2.67339 -0.00037 0.00000 -0.00281 -0.00259 2.67079 R20 2.06979 -0.00053 0.00000 -0.00261 -0.00261 2.06718 R21 2.80984 0.00122 0.00000 0.00158 0.00194 2.81179 R22 2.06856 -0.00106 0.00000 -0.00292 -0.00292 2.06564 R23 2.81323 -0.00009 0.00000 0.00114 0.00080 2.81403 R24 2.30833 -0.00257 0.00000 -0.00075 -0.00075 2.30758 R25 2.30769 -0.00174 0.00000 -0.00079 -0.00079 2.30691 A1 2.10235 0.00000 0.00000 -0.00190 -0.00133 2.10102 A2 2.09659 -0.00004 0.00000 0.01258 0.01331 2.10990 A3 2.07371 0.00008 0.00000 -0.01145 -0.01281 2.06090 A4 2.11472 -0.00049 0.00000 -0.01247 -0.01272 2.10200 A5 2.04040 0.00072 0.00000 0.00883 0.00939 2.04979 A6 2.11113 -0.00002 0.00000 0.00250 0.00214 2.11326 A7 2.08962 -0.00006 0.00000 -0.00691 -0.00856 2.08106 A8 2.08960 0.00032 0.00000 0.01030 0.01144 2.10104 A9 1.70278 -0.00217 0.00000 -0.05864 -0.06069 1.64208 A10 2.03617 0.00000 0.00000 -0.00479 -0.00420 2.03197 A11 1.72123 -0.00065 0.00000 -0.03355 -0.03334 1.68789 A12 1.63199 0.00224 0.00000 0.09907 0.09926 1.73125 A13 2.14884 -0.00105 0.00000 -0.04286 -0.04405 2.10479 A14 2.03647 0.00126 0.00000 0.02740 0.02726 2.06373 A15 1.66660 -0.00409 0.00000 -0.07748 -0.07667 1.58993 A16 1.99828 0.00012 0.00000 0.03463 0.03492 2.03321 A17 1.65979 0.00145 0.00000 0.02391 0.02236 1.68215 A18 1.81070 0.00206 0.00000 0.01192 0.01087 1.82157 A19 1.93097 -0.00047 0.00000 -0.00089 -0.00048 1.93049 A20 1.89272 0.00019 0.00000 -0.00887 -0.00894 1.88378 A21 1.96382 -0.00012 0.00000 0.00490 0.00436 1.96818 A22 1.82990 0.00062 0.00000 0.00855 0.00847 1.83837 A23 1.93240 0.00016 0.00000 -0.00164 -0.00181 1.93059 A24 1.90869 -0.00034 0.00000 -0.00206 -0.00157 1.90713 A25 1.98884 -0.00097 0.00000 -0.00633 -0.00783 1.98101 A26 1.83976 0.00088 0.00000 0.01294 0.01357 1.85333 A27 1.93885 -0.00012 0.00000 -0.00719 -0.00712 1.93173 A28 1.89028 0.00014 0.00000 0.01009 0.01058 1.90086 A29 1.93737 0.00010 0.00000 -0.01131 -0.01109 1.92627 A30 1.86093 0.00009 0.00000 0.00459 0.00445 1.86538 A31 1.88594 -0.00044 0.00000 -0.00390 -0.00401 1.88193 A32 1.87922 0.00042 0.00000 -0.03030 -0.03162 1.84760 A33 1.61550 0.00044 0.00000 0.02930 0.02940 1.64490 A34 1.69951 -0.00054 0.00000 -0.02566 -0.02505 1.67446 A35 2.17885 -0.00010 0.00000 0.00645 0.00743 2.18629 A36 1.87939 -0.00143 0.00000 -0.00799 -0.00926 1.87013 A37 2.09667 0.00141 0.00000 0.01390 0.01392 2.11059 A38 1.84993 -0.00012 0.00000 0.03975 0.03790 1.88783 A39 1.54758 -0.00056 0.00000 0.01172 0.01253 1.56011 A40 1.89648 -0.00138 0.00000 -0.09946 -0.09913 1.79735 A41 2.19014 0.00055 0.00000 0.00649 0.00576 2.19589 A42 1.85473 0.00025 0.00000 0.00509 0.00598 1.86071 A43 2.06388 0.00045 0.00000 0.01329 0.01232 2.07620 A44 1.90740 0.00078 0.00000 0.00146 0.00088 1.90828 A45 2.02033 -0.00063 0.00000 0.00104 0.00129 2.02162 A46 2.35500 -0.00013 0.00000 -0.00207 -0.00183 2.35317 A47 1.89720 0.00083 0.00000 0.00583 0.00632 1.90352 A48 2.03695 -0.00117 0.00000 -0.00840 -0.00865 2.02830 A49 2.34903 0.00034 0.00000 0.00258 0.00233 2.35136 D1 -0.01118 -0.00004 0.00000 -0.00235 -0.00200 -0.01317 D2 -2.95785 -0.00126 0.00000 0.00379 0.00433 -2.95352 D3 2.97518 0.00028 0.00000 -0.00691 -0.00676 2.96842 D4 0.02851 -0.00093 0.00000 -0.00077 -0.00043 0.02807 D5 0.04970 0.00063 0.00000 -0.02059 -0.02050 0.02921 D6 -2.69195 -0.00012 0.00000 -0.01556 -0.01581 -2.70776 D7 1.87307 -0.00151 0.00000 -0.09894 -0.09799 1.77508 D8 -2.93718 0.00030 0.00000 -0.01474 -0.01436 -2.95154 D9 0.60435 -0.00044 0.00000 -0.00971 -0.00968 0.59468 D10 -1.11381 -0.00184 0.00000 -0.09309 -0.09185 -1.20566 D11 2.93396 0.00022 0.00000 -0.02608 -0.02462 2.90934 D12 -0.69867 0.00105 0.00000 0.02892 0.02917 -0.66949 D13 1.19305 0.00146 0.00000 0.00648 0.00459 1.19764 D14 -0.01314 -0.00093 0.00000 -0.01817 -0.01650 -0.02964 D15 2.63742 -0.00010 0.00000 0.03683 0.03730 2.67472 D16 -1.75404 0.00031 0.00000 0.01439 0.01271 -1.74133 D17 -2.68753 0.00086 0.00000 -0.02536 -0.02534 -2.71287 D18 1.59778 0.00027 0.00000 -0.03009 -0.03015 1.56763 D19 -0.51586 0.00064 0.00000 -0.02455 -0.02484 -0.54069 D20 0.84209 0.00016 0.00000 -0.01987 -0.01967 0.82242 D21 -1.15578 -0.00044 0.00000 -0.02460 -0.02449 -1.18027 D22 3.01376 -0.00007 0.00000 -0.01906 -0.01917 2.99459 D23 -0.92882 -0.00029 0.00000 -0.03313 -0.03376 -0.96259 D24 -2.92670 -0.00088 0.00000 -0.03786 -0.03858 -2.96527 D25 1.24285 -0.00051 0.00000 -0.03232 -0.03326 1.20958 D26 0.81573 0.00152 0.00000 0.10899 0.10828 0.92401 D27 -1.39530 0.00115 0.00000 0.09081 0.08942 -1.30587 D28 2.80282 0.00110 0.00000 0.08855 0.08652 2.88934 D29 2.94047 0.00073 0.00000 0.07814 0.07958 3.02005 D30 0.72944 0.00035 0.00000 0.05996 0.06072 0.79016 D31 -1.35563 0.00031 0.00000 0.05770 0.05782 -1.29781 D32 -1.28940 0.00109 0.00000 0.08839 0.08967 -1.19973 D33 2.78277 0.00072 0.00000 0.07021 0.07081 2.85358 D34 0.69770 0.00067 0.00000 0.06795 0.06791 0.76561 D35 0.73416 -0.00151 0.00000 -0.06406 -0.06421 0.66996 D36 -1.33608 -0.00173 0.00000 -0.08142 -0.08175 -1.41783 D37 2.93807 -0.00226 0.00000 -0.09051 -0.09102 2.84704 D38 -2.85634 -0.00112 0.00000 -0.03558 -0.03475 -2.89109 D39 1.35660 -0.00133 0.00000 -0.05294 -0.05229 1.30431 D40 -0.65244 -0.00187 0.00000 -0.06204 -0.06156 -0.71400 D41 -1.07194 0.00166 0.00000 0.01027 0.01038 -1.06155 D42 3.14100 0.00144 0.00000 -0.00709 -0.00716 3.13384 D43 1.13196 0.00091 0.00000 -0.01619 -0.01643 1.11553 D44 -1.21281 -0.00028 0.00000 0.05305 0.05205 -1.16076 D45 1.01963 -0.00007 0.00000 0.06372 0.06291 1.08254 D46 3.12847 0.00137 0.00000 0.07973 0.07862 -3.07610 D47 2.90561 0.00124 0.00000 0.10590 0.10573 3.01134 D48 -1.14514 0.00145 0.00000 0.11656 0.11659 -1.02854 D49 0.96370 0.00289 0.00000 0.13258 0.13231 1.09600 D50 0.86767 0.00019 0.00000 0.05913 0.05846 0.92613 D51 3.10012 0.00040 0.00000 0.06980 0.06932 -3.11375 D52 -1.07424 0.00184 0.00000 0.08581 0.08503 -0.98921 D53 -0.13071 0.00032 0.00000 0.05394 0.05353 -0.07719 D54 1.91048 0.00093 0.00000 0.07302 0.07282 1.98330 D55 -2.33539 0.00118 0.00000 0.07822 0.07818 -2.25721 D56 2.04017 -0.00026 0.00000 0.05517 0.05476 2.09493 D57 -2.20182 0.00036 0.00000 0.07425 0.07406 -2.12776 D58 -0.16451 0.00061 0.00000 0.07944 0.07942 -0.08509 D59 -2.23519 0.00038 0.00000 0.06338 0.06306 -2.17213 D60 -0.19400 0.00100 0.00000 0.08246 0.08236 -0.11164 D61 1.84332 0.00124 0.00000 0.08765 0.08772 1.93104 D62 0.00832 -0.00001 0.00000 -0.02660 -0.02626 -0.01794 D63 3.12223 0.00053 0.00000 -0.01355 -0.01305 3.10918 D64 0.00011 0.00044 0.00000 0.01001 0.00976 0.00987 D65 -3.13922 -0.00013 0.00000 0.00565 0.00530 -3.13391 D66 0.21290 0.00017 0.00000 -0.07425 -0.07550 0.13740 D67 1.95927 -0.00041 0.00000 -0.02553 -0.02629 1.93298 D68 -1.80279 0.00169 0.00000 0.01827 0.01761 -1.78518 D69 -1.64054 -0.00070 0.00000 -0.09190 -0.09247 -1.73301 D70 0.10583 -0.00129 0.00000 -0.04318 -0.04327 0.06257 D71 2.62696 0.00081 0.00000 0.00062 0.00064 2.62760 D72 2.02910 -0.00085 0.00000 -0.11879 -0.11929 1.90981 D73 -2.50771 -0.00144 0.00000 -0.07008 -0.07009 -2.57780 D74 0.01341 0.00066 0.00000 -0.02627 -0.02618 -0.01277 D75 1.93290 -0.00084 0.00000 -0.03390 -0.03447 1.89844 D76 -1.21153 -0.00014 0.00000 -0.02845 -0.02886 -1.24039 D77 -0.00886 -0.00071 0.00000 0.01106 0.01115 0.00229 D78 3.12989 -0.00001 0.00000 0.01650 0.01675 -3.13654 D79 -2.65192 -0.00036 0.00000 -0.01210 -0.01237 -2.66429 D80 0.48684 0.00034 0.00000 -0.00665 -0.00676 0.48007 D81 -1.99771 0.00022 0.00000 0.03120 0.03189 -1.96581 D82 1.17911 -0.00046 0.00000 0.01451 0.01504 1.19415 D83 -0.01377 -0.00044 0.00000 0.03318 0.03313 0.01936 D84 -3.12014 -0.00112 0.00000 0.01649 0.01627 -3.10386 D85 2.56041 0.00153 0.00000 0.07064 0.07089 2.63130 D86 -0.54595 0.00085 0.00000 0.05396 0.05404 -0.49192 Item Value Threshold Converged? Maximum Force 0.010776 0.000450 NO RMS Force 0.001565 0.000300 NO Maximum Displacement 0.297533 0.001800 NO RMS Displacement 0.070565 0.001200 NO Predicted change in Energy=-5.049601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017984 1.481084 5.712780 2 1 0 -0.956910 1.892846 5.314691 3 6 0 1.021060 2.331409 6.090297 4 1 0 0.916634 3.420338 5.982212 5 6 0 0.236903 0.114994 5.670481 6 1 0 -0.503795 -0.557003 5.205624 7 6 0 2.265766 1.747325 6.368686 8 1 0 3.171910 2.371266 6.457149 9 6 0 1.175981 -0.506632 6.645301 10 1 0 1.606953 -1.455598 6.228667 11 1 0 0.580368 -0.821312 7.548478 12 6 0 2.287084 0.441489 7.080844 13 1 0 2.157193 0.678312 8.175648 14 1 0 3.288242 -0.053474 6.971104 15 8 0 3.594153 -0.888402 4.273933 16 6 0 2.537200 1.221736 4.263189 17 6 0 1.546119 0.256156 3.975275 18 1 0 2.526548 2.259877 3.918543 19 1 0 0.676085 0.405158 3.330542 20 6 0 2.229665 -1.066799 3.969475 21 6 0 3.819900 0.491410 4.450936 22 8 0 1.879057 -2.215960 3.751214 23 8 0 4.965363 0.820917 4.714750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099821 0.000000 3 C 1.394699 2.169394 0.000000 4 H 2.169519 2.507785 1.099252 0.000000 5 C 1.390308 2.170837 2.388230 3.388881 0.000000 6 H 2.155694 2.493787 3.383896 4.294177 1.102862 7 C 2.390944 3.393778 1.402835 2.183688 2.695975 8 H 3.394398 4.310598 2.182275 2.532269 3.784690 9 C 2.499233 3.475233 2.895947 3.990996 1.489484 10 H 3.395683 4.315186 3.834559 4.930724 2.157631 11 H 3.004802 3.836624 3.501449 4.534077 2.126385 12 C 2.875012 3.968530 2.481088 3.458131 2.509774 13 H 3.382538 4.399751 2.893479 3.724092 3.206354 14 H 3.856083 4.955117 3.406405 4.320857 3.321246 15 O 4.553271 5.434216 4.504128 5.352810 3.772039 16 C 2.949159 3.710101 2.620759 3.227248 2.914912 17 C 2.639279 3.276881 3.009266 3.799487 2.146555 18 H 3.209432 3.770733 2.643506 2.863080 3.593367 19 H 2.704516 2.969299 3.383149 4.022503 2.398414 20 C 3.818736 4.552293 4.184068 5.090144 2.874222 21 C 4.159454 5.052525 3.729156 4.399134 3.803531 22 O 4.595067 5.231583 5.185174 6.137709 3.437092 23 O 5.125001 6.048329 4.441986 4.975507 4.875458 6 7 8 9 10 6 H 0.000000 7 C 3.785910 0.000000 8 H 4.863320 1.103732 0.000000 9 C 2.212884 2.518824 3.507340 0.000000 10 H 2.511842 3.272974 4.140795 1.122434 0.000000 11 H 2.595040 3.290953 4.254367 1.126723 1.788323 12 C 3.507483 1.487559 2.212680 1.524199 2.188087 13 H 4.174674 2.102306 2.617056 2.169984 2.940591 14 H 4.213075 2.156674 2.481339 2.184753 2.311687 15 O 4.215573 3.619345 3.945904 3.408328 2.844584 16 C 3.646881 2.187015 2.556900 3.242627 3.449141 17 C 2.525299 2.910309 3.643705 2.801409 2.830473 18 H 4.332940 2.516727 2.621721 4.112520 4.470691 19 H 2.415327 3.682230 4.457622 3.474031 3.567641 20 C 3.042985 3.698217 4.347026 2.929861 2.375475 21 C 4.512545 2.769552 2.824649 3.577938 3.442136 22 O 3.247373 4.765326 5.480528 3.433928 2.605756 23 O 5.661388 3.298721 2.942110 4.455203 4.330518 11 12 13 14 15 11 H 0.000000 12 C 2.173988 0.000000 13 H 2.264639 1.127631 0.000000 14 H 2.873241 1.122207 1.807127 0.000000 15 O 4.450848 3.369836 4.443290 2.839969 0.000000 16 C 4.335476 2.934369 3.968255 3.085940 2.360073 17 C 3.855047 3.198115 4.265532 3.479347 2.365090 18 H 5.143711 3.655684 4.556393 3.905112 3.343313 19 H 4.393674 4.081838 5.073791 4.504154 3.328424 20 C 3.948380 3.458157 4.554400 3.340238 1.409379 21 C 4.670393 3.044410 4.083259 2.632642 1.409316 22 O 4.248629 4.279598 5.294316 4.126723 2.230964 23 O 5.473126 3.593821 4.459145 2.944220 2.235242 16 17 18 19 20 16 C 0.000000 17 C 1.413322 0.000000 18 H 1.093907 2.231447 0.000000 19 H 2.236153 1.093089 2.685133 0.000000 20 C 2.327710 1.489119 3.340285 2.233496 0.000000 21 C 1.487933 2.334882 2.254701 3.338607 2.277864 22 O 3.537375 2.504477 4.525523 2.914510 1.221120 23 O 2.502107 3.543587 2.941491 4.526234 3.406310 21 22 23 21 C 0.000000 22 O 3.403870 0.000000 23 O 1.220762 4.435798 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.322088 0.539269 -0.753459 2 1 0 2.943799 0.983612 -1.544433 3 6 0 2.250143 -0.845895 -0.607408 4 1 0 2.804013 -1.507188 -1.288785 5 6 0 1.446752 1.322149 -0.009253 6 1 0 1.358627 2.397461 -0.237821 7 6 0 1.271096 -1.354698 0.258924 8 1 0 1.018619 -2.429144 0.252239 9 6 0 1.034600 0.899234 1.358167 10 1 0 0.044266 1.352165 1.630108 11 1 0 1.771761 1.332138 2.092123 12 6 0 0.994348 -0.615814 1.519993 13 1 0 1.796318 -0.926920 2.249110 14 1 0 0.012576 -0.935721 1.959462 15 8 0 -2.078902 0.015052 0.289979 16 6 0 -0.320755 -0.722528 -1.101006 17 6 0 -0.289759 0.690454 -1.101584 18 1 0 0.015684 -1.361974 -1.922316 19 1 0 0.020256 1.323113 -1.937333 20 6 0 -1.412953 1.141243 -0.234001 21 6 0 -1.447644 -1.136325 -0.221896 22 8 0 -1.867576 2.227036 0.090815 23 8 0 -1.912700 -2.208348 0.131304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2161359 0.8767207 0.6752166 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0854875259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999785 -0.018755 -0.003536 -0.008158 Ang= -2.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.485841450757E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-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 -0.001130931 0.008623644 0.003503540 2 1 -0.000051538 -0.000135178 0.000240023 3 6 0.004663357 -0.001287930 -0.003868035 4 1 0.000452193 -0.000074017 0.000659779 5 6 0.000972933 -0.009652195 -0.004584984 6 1 0.000269375 -0.001730824 0.001159598 7 6 -0.004268134 0.007193203 -0.004458462 8 1 -0.001088303 -0.000760433 0.000278185 9 6 -0.000209584 0.001460671 0.001824098 10 1 0.000856397 -0.000138702 -0.000783035 11 1 -0.000156841 0.001260584 -0.000090624 12 6 0.000306859 -0.002034265 -0.000927068 13 1 0.000944985 -0.001110951 -0.000015292 14 1 0.000047844 -0.000256654 -0.001449138 15 8 -0.000361147 0.000900017 0.000505839 16 6 0.000379496 -0.001714001 0.006419566 17 6 -0.000385603 -0.000143780 -0.001912263 18 1 0.000285654 -0.000715854 0.003154314 19 1 -0.000566207 0.001268380 -0.000010245 20 6 0.000188723 -0.002178896 -0.000349926 21 6 -0.000701665 0.000800215 0.000283669 22 8 -0.000290977 0.000655706 0.000405215 23 8 -0.000156887 -0.000228742 0.000015247 ------------------------------------------------------------------- Cartesian Forces: Max 0.009652195 RMS 0.002481172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008558849 RMS 0.001212811 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 --- -0.10070 -0.00057 0.00266 0.00714 0.00825 Eigenvalues --- 0.01091 0.01293 0.01405 0.01582 0.01812 Eigenvalues --- 0.02118 0.02435 0.02727 0.02993 0.03117 Eigenvalues --- 0.03210 0.03356 0.03506 0.03712 0.03867 Eigenvalues --- 0.04022 0.04154 0.04377 0.04485 0.04994 Eigenvalues --- 0.06125 0.06447 0.06707 0.07324 0.08243 Eigenvalues --- 0.09201 0.09847 0.10179 0.10677 0.11021 Eigenvalues --- 0.11877 0.12845 0.15324 0.17579 0.21601 Eigenvalues --- 0.23563 0.26564 0.29414 0.31121 0.32489 Eigenvalues --- 0.36372 0.38411 0.39150 0.39919 0.40070 Eigenvalues --- 0.40327 0.40478 0.40666 0.40811 0.41055 Eigenvalues --- 0.43740 0.44248 0.46820 0.50467 0.70490 Eigenvalues --- 0.73284 0.94803 0.96144 Eigenvectors required to have negative eigenvalues: R11 R8 R2 R3 D73 1 0.63353 0.56272 0.13852 -0.13432 -0.12582 R19 R5 D15 D6 D85 1 -0.11669 -0.11427 0.11295 -0.10927 0.10771 RFO step: Lambda0=3.088325169D-04 Lambda=-5.53076323D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.10796582 RMS(Int)= 0.00474341 Iteration 2 RMS(Cart)= 0.00628454 RMS(Int)= 0.00162273 Iteration 3 RMS(Cart)= 0.00001680 RMS(Int)= 0.00162265 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00162265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07836 -0.00009 0.00000 0.00052 0.00052 2.07888 R2 2.63560 0.00058 0.00000 0.01722 0.01815 2.65375 R3 2.62730 0.00856 0.00000 0.00887 0.01000 2.63730 R4 2.07728 -0.00018 0.00000 0.00170 0.00170 2.07899 R5 2.65097 -0.00375 0.00000 -0.02292 -0.02319 2.62779 R6 2.08411 0.00038 0.00000 0.00127 0.00127 2.08538 R7 2.81472 -0.00092 0.00000 0.00292 0.00346 2.81818 R8 4.05640 -0.00192 0.00000 0.11909 0.12050 4.17690 R9 2.08575 -0.00130 0.00000 -0.00022 -0.00022 2.08554 R10 2.81108 0.00188 0.00000 -0.00492 -0.00643 2.80465 R11 4.13286 -0.00632 0.00000 -0.06715 -0.06840 4.06446 R12 2.12109 0.00074 0.00000 0.00664 0.00664 2.12774 R13 2.12920 -0.00034 0.00000 0.00127 0.00127 2.13047 R14 2.88032 -0.00097 0.00000 -0.00303 -0.00422 2.87610 R15 2.13091 -0.00036 0.00000 -0.00268 -0.00268 2.12823 R16 2.12066 0.00030 0.00000 0.00619 0.00619 2.12686 R17 2.66334 -0.00005 0.00000 0.00609 0.00581 2.66915 R18 2.66322 0.00000 0.00000 0.00076 -0.00001 2.66321 R19 2.67079 0.00069 0.00000 -0.01698 -0.01612 2.65467 R20 2.06718 -0.00168 0.00000 -0.00643 -0.00643 2.06076 R21 2.81179 -0.00106 0.00000 -0.00024 -0.00044 2.81134 R22 2.06564 0.00063 0.00000 -0.00461 -0.00461 2.06103 R23 2.81403 0.00039 0.00000 0.00029 0.00087 2.81490 R24 2.30758 -0.00061 0.00000 -0.00193 -0.00193 2.30566 R25 2.30691 -0.00021 0.00000 -0.00022 -0.00022 2.30668 A1 2.10102 0.00041 0.00000 -0.00735 -0.00705 2.09396 A2 2.10990 0.00019 0.00000 -0.00214 -0.00167 2.10823 A3 2.06090 -0.00069 0.00000 0.00471 0.00337 2.06427 A4 2.10200 0.00039 0.00000 -0.00619 -0.00501 2.09699 A5 2.04979 0.00056 0.00000 0.01143 0.00881 2.05860 A6 2.11326 -0.00077 0.00000 -0.00379 -0.00254 2.11073 A7 2.08106 0.00143 0.00000 0.02501 0.02537 2.10643 A8 2.10104 -0.00132 0.00000 -0.01056 -0.01020 2.09084 A9 1.64208 0.00017 0.00000 -0.01189 -0.01311 1.62898 A10 2.03197 -0.00004 0.00000 -0.00810 -0.00880 2.02317 A11 1.68789 0.00100 0.00000 0.02480 0.02663 1.71452 A12 1.73125 -0.00131 0.00000 -0.02761 -0.02923 1.70202 A13 2.10479 -0.00049 0.00000 -0.00447 -0.00498 2.09981 A14 2.06373 0.00115 0.00000 0.03903 0.04045 2.10419 A15 1.58993 0.00149 0.00000 0.05546 0.05480 1.64473 A16 2.03321 -0.00029 0.00000 -0.01615 -0.01784 2.01537 A17 1.68215 0.00052 0.00000 0.01888 0.01982 1.70197 A18 1.82157 -0.00294 0.00000 -0.11871 -0.12021 1.70136 A19 1.93049 -0.00071 0.00000 -0.00556 -0.00567 1.92482 A20 1.88378 0.00036 0.00000 -0.01753 -0.01703 1.86675 A21 1.96818 0.00034 0.00000 0.02375 0.02338 1.99156 A22 1.83837 0.00063 0.00000 0.01809 0.01797 1.85633 A23 1.93059 0.00000 0.00000 -0.01472 -0.01553 1.91506 A24 1.90713 -0.00061 0.00000 -0.00459 -0.00334 1.90378 A25 1.98101 0.00088 0.00000 -0.00128 -0.00433 1.97668 A26 1.85333 0.00008 0.00000 0.02156 0.02191 1.87525 A27 1.93173 -0.00025 0.00000 -0.02093 -0.01980 1.91193 A28 1.90086 -0.00051 0.00000 0.01192 0.01414 1.91500 A29 1.92627 -0.00038 0.00000 -0.01262 -0.01359 1.91269 A30 1.86538 0.00016 0.00000 0.00379 0.00358 1.86896 A31 1.88193 0.00064 0.00000 -0.00077 -0.00088 1.88105 A32 1.84760 0.00233 0.00000 0.07269 0.06669 1.91429 A33 1.64490 -0.00234 0.00000 -0.13519 -0.13289 1.51201 A34 1.67446 -0.00014 0.00000 0.01712 0.01856 1.69301 A35 2.18629 0.00034 0.00000 0.03765 0.03835 2.22464 A36 1.87013 -0.00029 0.00000 0.00375 0.00447 1.87460 A37 2.11059 0.00014 0.00000 -0.01210 -0.01507 2.09552 A38 1.88783 -0.00112 0.00000 -0.04360 -0.04901 1.83882 A39 1.56011 0.00104 0.00000 0.02872 0.03260 1.59271 A40 1.79735 -0.00088 0.00000 -0.08858 -0.08833 1.70902 A41 2.19589 -0.00025 0.00000 0.00969 0.00729 2.20318 A42 1.86071 0.00047 0.00000 0.00418 0.00272 1.86343 A43 2.07620 0.00025 0.00000 0.04218 0.04099 2.11719 A44 1.90828 -0.00095 0.00000 -0.00466 -0.00382 1.90446 A45 2.02162 0.00096 0.00000 0.00703 0.00615 2.02777 A46 2.35317 0.00000 0.00000 -0.00172 -0.00253 2.35063 A47 1.90352 0.00014 0.00000 -0.00262 -0.00266 1.90086 A48 2.02830 -0.00027 0.00000 0.00058 0.00060 2.02890 A49 2.35136 0.00013 0.00000 0.00205 0.00206 2.35342 D1 -0.01317 0.00032 0.00000 0.01430 0.01428 0.00111 D2 -2.95352 -0.00057 0.00000 0.00670 0.00750 -2.94602 D3 2.96842 -0.00029 0.00000 -0.01919 -0.01960 2.94882 D4 0.02807 -0.00117 0.00000 -0.02678 -0.02638 0.00169 D5 0.02921 -0.00038 0.00000 -0.04332 -0.04349 -0.01428 D6 -2.70776 -0.00059 0.00000 -0.05931 -0.05986 -2.76762 D7 1.77508 0.00112 0.00000 -0.01720 -0.01577 1.75931 D8 -2.95154 0.00021 0.00000 -0.00917 -0.00880 -2.96034 D9 0.59468 0.00000 0.00000 -0.02515 -0.02517 0.56950 D10 -1.20566 0.00171 0.00000 0.01695 0.01892 -1.18675 D11 2.90934 0.00093 0.00000 0.03947 0.03845 2.94779 D12 -0.66949 0.00180 0.00000 0.08249 0.08260 -0.58689 D13 1.19764 -0.00052 0.00000 -0.01536 -0.01713 1.18051 D14 -0.02964 -0.00011 0.00000 0.03210 0.03190 0.00226 D15 2.67472 0.00076 0.00000 0.07512 0.07605 2.75077 D16 -1.74133 -0.00155 0.00000 -0.02273 -0.02368 -1.76501 D17 -2.71287 0.00105 0.00000 0.00547 0.00583 -2.70703 D18 1.56763 0.00047 0.00000 -0.00328 -0.00305 1.56458 D19 -0.54069 0.00076 0.00000 -0.00048 -0.00165 -0.54235 D20 0.82242 0.00051 0.00000 -0.01752 -0.01749 0.80493 D21 -1.18027 -0.00007 0.00000 -0.02627 -0.02637 -1.20664 D22 2.99459 0.00022 0.00000 -0.02347 -0.02497 2.96962 D23 -0.96259 0.00008 0.00000 -0.02880 -0.02999 -0.99258 D24 -2.96527 -0.00050 0.00000 -0.03756 -0.03887 -3.00415 D25 1.20958 -0.00021 0.00000 -0.03476 -0.03748 1.17211 D26 0.92401 -0.00070 0.00000 0.12835 0.12488 1.04889 D27 -1.30587 -0.00058 0.00000 0.11670 0.11634 -1.18953 D28 2.88934 -0.00100 0.00000 0.07621 0.07752 2.96686 D29 3.02005 0.00094 0.00000 0.15544 0.15236 -3.11078 D30 0.79016 0.00106 0.00000 0.14379 0.14382 0.93398 D31 -1.29781 0.00063 0.00000 0.10330 0.10500 -1.19281 D32 -1.19973 0.00086 0.00000 0.14708 0.14290 -1.05682 D33 2.85358 0.00098 0.00000 0.13543 0.13437 2.98794 D34 0.76561 0.00056 0.00000 0.09494 0.09554 0.86115 D35 0.66996 -0.00051 0.00000 -0.10382 -0.10368 0.56627 D36 -1.41783 -0.00044 0.00000 -0.13215 -0.13358 -1.55141 D37 2.84704 -0.00055 0.00000 -0.13812 -0.13978 2.70726 D38 -2.89109 0.00025 0.00000 -0.06036 -0.05925 -2.95034 D39 1.30431 0.00033 0.00000 -0.08869 -0.08914 1.21517 D40 -0.71400 0.00022 0.00000 -0.09466 -0.09534 -0.80934 D41 -1.06155 -0.00096 0.00000 -0.11364 -0.10777 -1.16932 D42 3.13384 -0.00089 0.00000 -0.14197 -0.13766 2.99618 D43 1.11553 -0.00100 0.00000 -0.14794 -0.14386 0.97167 D44 -1.16076 -0.00026 0.00000 0.14963 0.15376 -1.00701 D45 1.08254 -0.00013 0.00000 0.15686 0.15771 1.24026 D46 -3.07610 -0.00040 0.00000 0.12441 0.12571 -2.95040 D47 3.01134 -0.00002 0.00000 0.14460 0.14693 -3.12492 D48 -1.02854 0.00011 0.00000 0.15182 0.15089 -0.87765 D49 1.09600 -0.00016 0.00000 0.11937 0.11888 1.21488 D50 0.92613 0.00091 0.00000 0.18752 0.18915 1.11527 D51 -3.11375 0.00104 0.00000 0.19474 0.19310 -2.92065 D52 -0.98921 0.00077 0.00000 0.16229 0.16109 -0.82812 D53 -0.07719 0.00081 0.00000 0.06677 0.06751 -0.00968 D54 1.98330 0.00111 0.00000 0.10108 0.10218 2.08548 D55 -2.25721 0.00078 0.00000 0.10547 0.10696 -2.15025 D56 2.09493 0.00014 0.00000 0.06585 0.06531 2.16025 D57 -2.12776 0.00043 0.00000 0.10015 0.09998 -2.02778 D58 -0.08509 0.00011 0.00000 0.10455 0.10476 0.01967 D59 -2.17213 0.00055 0.00000 0.07670 0.07628 -2.09584 D60 -0.11164 0.00084 0.00000 0.11101 0.11095 -0.00069 D61 1.93104 0.00052 0.00000 0.11540 0.11573 2.04677 D62 -0.01794 0.00003 0.00000 -0.00949 -0.00854 -0.02648 D63 3.10918 0.00035 0.00000 0.02775 0.02943 3.13861 D64 0.00987 0.00034 0.00000 0.01118 0.01006 0.01992 D65 -3.13391 0.00029 0.00000 0.01490 0.01337 -3.12055 D66 0.13740 -0.00132 0.00000 -0.16293 -0.16414 -0.02674 D67 1.93298 -0.00097 0.00000 -0.15539 -0.15745 1.77553 D68 -1.78518 -0.00003 0.00000 -0.04476 -0.04646 -1.83164 D69 -1.73301 -0.00031 0.00000 -0.06288 -0.06125 -1.79426 D70 0.06257 0.00003 0.00000 -0.05533 -0.05457 0.00800 D71 2.62760 0.00097 0.00000 0.05529 0.05642 2.68402 D72 1.90981 -0.00070 0.00000 -0.11559 -0.11532 1.79449 D73 -2.57780 -0.00036 0.00000 -0.10804 -0.10863 -2.68643 D74 -0.01277 0.00058 0.00000 0.00258 0.00236 -0.01041 D75 1.89844 0.00179 0.00000 0.07603 0.07196 1.97040 D76 -1.24039 0.00185 0.00000 0.07134 0.06778 -1.17261 D77 0.00229 -0.00059 0.00000 -0.00860 -0.00777 -0.00549 D78 -3.13654 -0.00053 0.00000 -0.01329 -0.01196 3.13469 D79 -2.66429 -0.00104 0.00000 -0.07550 -0.07500 -2.73929 D80 0.48007 -0.00098 0.00000 -0.08019 -0.07918 0.40089 D81 -1.96581 0.00104 0.00000 0.08887 0.09114 -1.87468 D82 1.19415 0.00063 0.00000 0.04151 0.04312 1.23727 D83 0.01936 -0.00040 0.00000 0.00416 0.00371 0.02307 D84 -3.10386 -0.00081 0.00000 -0.04321 -0.04431 3.13501 D85 2.63130 0.00025 0.00000 0.09418 0.09569 2.72699 D86 -0.49192 -0.00015 0.00000 0.04682 0.04767 -0.44425 Item Value Threshold Converged? Maximum Force 0.008559 0.000450 NO RMS Force 0.001213 0.000300 NO Maximum Displacement 0.489588 0.001800 NO RMS Displacement 0.109097 0.001200 NO Predicted change in Energy=-4.861791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069702 1.442501 5.719317 2 1 0 -1.020755 1.819264 5.314648 3 6 0 0.950169 2.342723 6.067933 4 1 0 0.800117 3.424857 5.938311 5 6 0 0.236368 0.081590 5.675173 6 1 0 -0.476878 -0.642458 5.245258 7 6 0 2.209733 1.824120 6.347620 8 1 0 3.079579 2.496216 6.445737 9 6 0 1.250474 -0.480708 6.612956 10 1 0 1.705288 -1.415834 6.181164 11 1 0 0.698174 -0.796700 7.543620 12 6 0 2.352340 0.496771 6.996102 13 1 0 2.342934 0.662483 8.110016 14 1 0 3.354808 0.056289 6.735818 15 8 0 3.489919 -0.983099 4.372914 16 6 0 2.572337 1.188130 4.325230 17 6 0 1.559091 0.304251 3.918374 18 1 0 2.668522 2.245873 4.077981 19 1 0 0.709413 0.547822 3.279443 20 6 0 2.150398 -1.062869 3.932076 21 6 0 3.786124 0.374926 4.605701 22 8 0 1.732092 -2.181092 3.680595 23 8 0 4.922951 0.624080 4.973828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100096 0.000000 3 C 1.404304 2.173935 0.000000 4 H 2.175840 2.506484 1.100152 0.000000 5 C 1.395602 2.174821 2.403433 3.400660 0.000000 6 H 2.176597 2.522041 3.409481 4.319038 1.103537 7 C 2.395041 3.391623 1.390566 2.171845 2.717124 8 H 3.399407 4.307013 2.168105 2.513126 3.808941 9 C 2.498036 3.483383 2.891192 3.988910 1.491317 10 H 3.396170 4.318336 3.835332 4.930579 2.157784 11 H 2.988601 3.842695 3.478093 4.517628 2.115597 12 C 2.896700 3.994252 2.497021 3.478794 2.528748 13 H 3.484921 4.524006 2.988829 3.837616 3.271622 14 H 3.831725 4.926800 3.384691 4.302292 3.293975 15 O 4.513007 5.393170 4.514920 5.395886 3.662655 16 C 2.998091 3.779892 2.646040 3.278070 2.916081 17 C 2.681786 3.301583 3.024361 3.793991 2.210321 18 H 3.291999 3.914346 2.630974 2.888212 3.626363 19 H 2.713016 2.958396 3.324953 3.918564 2.486094 20 C 3.794726 4.502711 4.195293 5.097835 2.830492 21 C 4.152981 5.069005 3.748731 4.471484 3.718950 22 O 4.531365 5.123587 5.174523 6.114943 3.366789 23 O 5.113917 6.072254 4.464728 5.076647 4.769721 6 7 8 9 10 6 H 0.000000 7 C 3.810130 0.000000 8 H 4.892935 1.103618 0.000000 9 C 2.209187 2.510540 3.497951 0.000000 10 H 2.497175 3.283211 4.154854 1.125949 0.000000 11 H 2.585924 3.253295 4.209482 1.127396 1.803854 12 C 3.516785 1.484156 2.197625 1.521965 2.177352 13 H 4.226233 2.114989 2.583611 2.177508 2.906279 14 H 4.170352 2.141756 2.472477 2.175243 2.279408 15 O 4.075844 3.663171 4.070701 3.207070 2.577196 16 C 3.673583 2.150820 2.542624 3.125065 3.313140 17 C 2.608074 2.938464 3.674800 2.823504 2.846100 18 H 4.427022 2.353641 2.416176 3.983867 4.331200 19 H 2.586209 3.646040 4.409007 3.530287 3.642485 20 C 2.967115 3.764715 4.455216 2.887194 2.319721 21 C 4.429141 2.760336 2.895654 3.345251 3.165247 22 O 3.113698 4.835586 5.598120 3.423741 2.615184 23 O 5.553013 3.269397 3.011550 4.170658 3.996532 11 12 13 14 15 11 H 0.000000 12 C 2.170049 0.000000 13 H 2.270519 1.126211 0.000000 14 H 2.904796 1.125483 1.811016 0.000000 15 O 4.228707 3.219506 4.241396 2.584937 0.000000 16 C 4.220198 2.767658 3.827993 2.775655 2.357640 17 C 3.885316 3.184135 4.279322 3.350234 2.364735 18 H 5.014995 3.416834 4.344011 3.511319 3.344837 19 H 4.471137 4.063910 5.100585 4.380210 3.357173 20 C 3.901672 3.444054 4.524277 3.250244 1.412451 21 C 4.420352 2.790090 3.800751 2.196580 1.409311 22 O 4.231842 4.306768 5.298944 4.119887 2.237063 23 O 5.145016 3.273200 4.061236 2.426122 2.235554 16 17 18 19 20 16 C 0.000000 17 C 1.404791 0.000000 18 H 1.090506 2.241920 0.000000 19 H 2.230280 1.090648 2.712775 0.000000 20 C 2.323703 1.489580 3.352240 2.257585 0.000000 21 C 1.487698 2.331757 2.242313 3.354848 2.279611 22 O 3.531744 2.502678 4.542338 2.941728 1.220101 23 O 2.502843 3.540032 2.918083 4.542099 3.408533 21 22 23 21 C 0.000000 22 O 3.407066 0.000000 23 O 1.220644 4.441061 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.308895 0.807854 -0.558696 2 1 0 2.919713 1.410711 -1.246936 3 6 0 2.356366 -0.594167 -0.623159 4 1 0 3.004163 -1.091794 -1.360085 5 6 0 1.312345 1.400556 0.218025 6 1 0 1.128700 2.487414 0.165038 7 6 0 1.403499 -1.312076 0.091211 8 1 0 1.286054 -2.397251 -0.071799 9 6 0 0.831243 0.717638 1.453415 10 1 0 -0.216820 1.047815 1.698991 11 1 0 1.483321 1.073976 2.301259 12 6 0 0.888691 -0.801761 1.386306 13 1 0 1.566267 -1.192609 2.196541 14 1 0 -0.135571 -1.226940 1.578200 15 8 0 -2.039901 -0.074357 0.264053 16 6 0 -0.238219 -0.663689 -1.137766 17 6 0 -0.310700 0.739203 -1.128770 18 1 0 0.178165 -1.301357 -1.918283 19 1 0 0.038128 1.407801 -1.916684 20 6 0 -1.462197 1.104416 -0.257265 21 6 0 -1.330235 -1.171362 -0.264259 22 8 0 -1.966631 2.155632 0.102091 23 8 0 -1.719748 -2.278455 0.071293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2251911 0.9030263 0.6861152 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.4975036709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998517 -0.041421 0.018307 -0.030212 Ang= -6.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.480024214032E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-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 0.004208525 -0.006145602 -0.002685327 2 1 0.000069486 -0.000447928 0.001157231 3 6 -0.001261015 -0.004112656 -0.002649960 4 1 -0.000216655 -0.000559132 0.000896036 5 6 -0.001992427 0.007543739 0.003758698 6 1 0.001422185 0.001198944 -0.000237516 7 6 -0.002077582 0.006794107 0.005681949 8 1 -0.000230900 0.000236529 0.000283513 9 6 -0.002860832 -0.001339757 0.001797292 10 1 -0.001166738 0.000305628 0.001981079 11 1 0.000527331 -0.000046003 -0.000422487 12 6 -0.002314905 -0.002576621 0.001512744 13 1 0.000079599 -0.001109460 -0.000433854 14 1 -0.000657870 -0.001278516 0.006624794 15 8 -0.001000909 -0.000174849 -0.002399445 16 6 0.001214424 0.000767367 -0.005406652 17 6 0.005682090 0.001568401 -0.000441962 18 1 -0.000611707 0.001132058 -0.003689601 19 1 -0.001492885 -0.000684286 0.001446437 20 6 -0.001276159 0.000719866 0.001404684 21 6 0.001708579 -0.001519160 -0.005674445 22 8 0.000798087 -0.000473485 -0.001391416 23 8 0.001450277 0.000200816 -0.001111790 ------------------------------------------------------------------- Cartesian Forces: Max 0.007543739 RMS 0.002620763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013432476 RMS 0.002608775 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 --- -0.10096 -0.00453 0.00332 0.00733 0.00862 Eigenvalues --- 0.01090 0.01296 0.01553 0.01739 0.01855 Eigenvalues --- 0.02110 0.02466 0.02729 0.03021 0.03117 Eigenvalues --- 0.03194 0.03450 0.03503 0.03762 0.03888 Eigenvalues --- 0.04033 0.04152 0.04442 0.04689 0.05505 Eigenvalues --- 0.06137 0.06441 0.06813 0.07335 0.08235 Eigenvalues --- 0.09160 0.09890 0.10221 0.10590 0.11073 Eigenvalues --- 0.11873 0.12811 0.15313 0.17379 0.21617 Eigenvalues --- 0.23636 0.26508 0.29387 0.31000 0.32470 Eigenvalues --- 0.36330 0.38434 0.39115 0.39919 0.40071 Eigenvalues --- 0.40322 0.40476 0.40659 0.40807 0.41051 Eigenvalues --- 0.43719 0.44226 0.46803 0.50398 0.70164 Eigenvalues --- 0.72972 0.94802 0.96140 Eigenvectors required to have negative eigenvalues: R11 R8 R2 D73 R3 1 0.61943 0.57027 0.13717 -0.13682 -0.12960 D15 R5 D85 R19 D6 1 0.12119 -0.11988 0.11985 -0.11887 -0.11409 RFO step: Lambda0=9.224289672D-04 Lambda=-1.18140704D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.672 Iteration 1 RMS(Cart)= 0.10820731 RMS(Int)= 0.00428416 Iteration 2 RMS(Cart)= 0.00577038 RMS(Int)= 0.00100570 Iteration 3 RMS(Cart)= 0.00001806 RMS(Int)= 0.00100564 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07888 -0.00064 0.00000 -0.00061 -0.00061 2.07827 R2 2.65375 -0.00504 0.00000 -0.01758 -0.01972 2.63403 R3 2.63730 -0.00944 0.00000 0.00277 0.00145 2.63876 R4 2.07899 -0.00063 0.00000 -0.00018 -0.00018 2.07880 R5 2.62779 -0.00277 0.00000 0.00529 0.00458 2.63236 R6 2.08538 -0.00161 0.00000 -0.00174 -0.00174 2.08365 R7 2.81818 0.00012 0.00000 0.00037 0.00077 2.81895 R8 4.17690 0.00500 0.00000 -0.12910 -0.12944 4.04746 R9 2.08554 -0.00001 0.00000 -0.00332 -0.00332 2.08221 R10 2.80465 0.00777 0.00000 0.02778 0.02859 2.83323 R11 4.06446 0.01343 0.00000 0.09757 0.09831 4.16277 R12 2.12774 -0.00148 0.00000 -0.00140 -0.00140 2.12633 R13 2.13047 -0.00059 0.00000 -0.00227 -0.00227 2.12820 R14 2.87610 0.00029 0.00000 0.00374 0.00524 2.88134 R15 2.12823 -0.00059 0.00000 -0.00276 -0.00276 2.12547 R16 2.12686 -0.00162 0.00000 -0.00271 -0.00271 2.12415 R17 2.66915 -0.00205 0.00000 -0.00617 -0.00619 2.66296 R18 2.66321 -0.00049 0.00000 0.01019 0.00992 2.67313 R19 2.65467 0.00075 0.00000 -0.00009 0.00067 2.65534 R20 2.06076 0.00188 0.00000 0.00520 0.00520 2.06596 R21 2.81134 0.00204 0.00000 0.00434 0.00421 2.81556 R22 2.06103 0.00016 0.00000 0.00347 0.00347 2.06449 R23 2.81490 -0.00038 0.00000 -0.01261 -0.01236 2.80254 R24 2.30566 0.00045 0.00000 -0.00082 -0.00082 2.30484 R25 2.30668 0.00106 0.00000 -0.00101 -0.00101 2.30567 A1 2.09396 -0.00074 0.00000 0.00509 0.00505 2.09902 A2 2.10823 -0.00102 0.00000 -0.00062 -0.00039 2.10784 A3 2.06427 0.00197 0.00000 -0.00364 -0.00400 2.06027 A4 2.09699 -0.00043 0.00000 0.00101 0.00070 2.09768 A5 2.05860 0.00106 0.00000 0.01099 0.01126 2.06986 A6 2.11073 -0.00047 0.00000 -0.00927 -0.00948 2.10125 A7 2.10643 -0.00063 0.00000 -0.00246 -0.00385 2.10258 A8 2.09084 0.00075 0.00000 -0.00512 -0.00399 2.08685 A9 1.62898 -0.00498 0.00000 -0.04913 -0.04873 1.58025 A10 2.02317 -0.00070 0.00000 -0.00356 -0.00363 2.01953 A11 1.71452 -0.00154 0.00000 -0.00206 -0.00108 1.71344 A12 1.70202 0.00834 0.00000 0.08336 0.08102 1.78304 A13 2.09981 0.00092 0.00000 0.00072 -0.00035 2.09946 A14 2.10419 -0.00268 0.00000 -0.01137 -0.01085 2.09334 A15 1.64473 -0.00553 0.00000 -0.01883 -0.01820 1.62652 A16 2.01537 0.00109 0.00000 0.00580 0.00635 2.02172 A17 1.70197 -0.00064 0.00000 0.02475 0.02562 1.72759 A18 1.70136 0.00816 0.00000 0.00779 0.00571 1.70707 A19 1.92482 0.00158 0.00000 0.00402 0.00455 1.92937 A20 1.86675 -0.00073 0.00000 -0.01010 -0.00984 1.85691 A21 1.99156 -0.00065 0.00000 -0.00055 -0.00184 1.98972 A22 1.85633 -0.00063 0.00000 0.00855 0.00838 1.86472 A23 1.91506 -0.00052 0.00000 -0.00887 -0.00875 1.90631 A24 1.90378 0.00094 0.00000 0.00782 0.00847 1.91225 A25 1.97668 -0.00214 0.00000 -0.00388 -0.00467 1.97201 A26 1.87525 0.00094 0.00000 0.00870 0.00903 1.88428 A27 1.91193 0.00315 0.00000 0.01670 0.01683 1.92876 A28 1.91500 0.00053 0.00000 0.00932 0.00964 1.92464 A29 1.91269 -0.00037 0.00000 -0.00631 -0.00617 1.90652 A30 1.86896 -0.00212 0.00000 -0.02560 -0.02573 1.84323 A31 1.88105 0.00004 0.00000 0.00210 0.00196 1.88301 A32 1.91429 -0.00454 0.00000 -0.05793 -0.06093 1.85336 A33 1.51201 0.00130 0.00000 -0.03729 -0.03802 1.47399 A34 1.69301 0.00661 0.00000 0.18733 0.18925 1.88226 A35 2.22464 0.00035 0.00000 -0.01128 -0.01267 2.21196 A36 1.87460 -0.00127 0.00000 -0.01835 -0.01805 1.85655 A37 2.09552 -0.00035 0.00000 -0.00174 -0.00371 2.09182 A38 1.83882 0.00190 0.00000 0.05726 0.05468 1.89350 A39 1.59271 -0.00380 0.00000 -0.04683 -0.04590 1.54681 A40 1.70902 0.00341 0.00000 -0.00603 -0.00664 1.70239 A41 2.20318 0.00106 0.00000 -0.00584 -0.00374 2.19944 A42 1.86343 0.00007 0.00000 0.02188 0.02083 1.88426 A43 2.11719 -0.00159 0.00000 -0.01675 -0.01746 2.09973 A44 1.90446 0.00093 0.00000 -0.00883 -0.00848 1.89598 A45 2.02777 -0.00110 0.00000 0.00450 0.00428 2.03205 A46 2.35063 0.00023 0.00000 0.00458 0.00439 2.35502 A47 1.90086 0.00024 0.00000 0.00365 0.00341 1.90428 A48 2.02890 -0.00032 0.00000 -0.00488 -0.00483 2.02407 A49 2.35342 0.00007 0.00000 0.00121 0.00126 2.35468 D1 0.00111 0.00025 0.00000 -0.00200 -0.00181 -0.00070 D2 -2.94602 -0.00060 0.00000 -0.01655 -0.01554 -2.96156 D3 2.94882 0.00132 0.00000 0.00265 0.00201 2.95083 D4 0.00169 0.00046 0.00000 -0.01190 -0.01173 -0.01003 D5 -0.01428 0.00161 0.00000 0.00218 0.00216 -0.01212 D6 -2.76762 0.00348 0.00000 0.03600 0.03544 -2.73219 D7 1.75931 -0.00340 0.00000 -0.03104 -0.02929 1.73003 D8 -2.96034 0.00050 0.00000 -0.00316 -0.00230 -2.96264 D9 0.56950 0.00237 0.00000 0.03066 0.03097 0.60048 D10 -1.18675 -0.00451 0.00000 -0.03638 -0.03375 -1.22049 D11 2.94779 0.00009 0.00000 0.01650 0.01565 2.96343 D12 -0.58689 -0.00163 0.00000 0.00346 0.00307 -0.58382 D13 1.18051 0.00405 0.00000 -0.00118 -0.00324 1.17727 D14 0.00226 -0.00077 0.00000 0.00061 0.00069 0.00295 D15 2.75077 -0.00250 0.00000 -0.01244 -0.01188 2.73888 D16 -1.76501 0.00318 0.00000 -0.01708 -0.01820 -1.78321 D17 -2.70703 -0.00139 0.00000 -0.02249 -0.02213 -2.72916 D18 1.56458 -0.00104 0.00000 -0.02907 -0.02889 1.53569 D19 -0.54235 -0.00131 0.00000 -0.03149 -0.03152 -0.57387 D20 0.80493 0.00040 0.00000 0.00951 0.00966 0.81459 D21 -1.20664 0.00074 0.00000 0.00293 0.00289 -1.20374 D22 2.96962 0.00047 0.00000 0.00051 0.00026 2.96988 D23 -0.99258 -0.00208 0.00000 -0.03138 -0.03201 -1.02459 D24 -3.00415 -0.00174 0.00000 -0.03796 -0.03877 -3.04292 D25 1.17211 -0.00201 0.00000 -0.04038 -0.04141 1.13070 D26 1.04889 0.00151 0.00000 0.11933 0.12072 1.16960 D27 -1.18953 0.00132 0.00000 0.12875 0.12948 -1.06005 D28 2.96686 0.00323 0.00000 0.15475 0.15496 3.12181 D29 -3.11078 -0.00040 0.00000 0.10637 0.10743 -3.00335 D30 0.93398 -0.00059 0.00000 0.11579 0.11620 1.05018 D31 -1.19281 0.00132 0.00000 0.14179 0.14167 -1.05114 D32 -1.05682 0.00047 0.00000 0.12162 0.12411 -0.93271 D33 2.98794 0.00027 0.00000 0.13104 0.13288 3.12082 D34 0.86115 0.00218 0.00000 0.15704 0.15835 1.01950 D35 0.56627 0.00070 0.00000 -0.00932 -0.00920 0.55707 D36 -1.55141 0.00072 0.00000 -0.02464 -0.02470 -1.57611 D37 2.70726 0.00107 0.00000 -0.00786 -0.00803 2.69923 D38 -2.95034 -0.00092 0.00000 -0.02263 -0.02246 -2.97280 D39 1.21517 -0.00091 0.00000 -0.03795 -0.03795 1.17721 D40 -0.80934 -0.00056 0.00000 -0.02116 -0.02129 -0.83064 D41 -1.16932 0.00281 0.00000 0.01078 0.01124 -1.15808 D42 2.99618 0.00283 0.00000 -0.00454 -0.00425 2.99193 D43 0.97167 0.00317 0.00000 0.01224 0.01241 0.98408 D44 -1.00701 -0.00031 0.00000 0.10374 0.09944 -0.90756 D45 1.24026 -0.00036 0.00000 0.06392 0.06344 1.30370 D46 -2.95040 -0.00055 0.00000 0.05866 0.05852 -2.89187 D47 -3.12492 -0.00004 0.00000 0.10263 0.09940 -3.02551 D48 -0.87765 -0.00008 0.00000 0.06281 0.06340 -0.81426 D49 1.21488 -0.00027 0.00000 0.05755 0.05848 1.27336 D50 1.11527 -0.00278 0.00000 0.08966 0.08569 1.20096 D51 -2.92065 -0.00283 0.00000 0.04984 0.04969 -2.87096 D52 -0.82812 -0.00302 0.00000 0.04458 0.04477 -0.78335 D53 -0.00968 -0.00057 0.00000 0.01767 0.01743 0.00775 D54 2.08548 -0.00041 0.00000 0.03274 0.03267 2.11816 D55 -2.15025 -0.00288 0.00000 0.00344 0.00350 -2.14675 D56 2.16025 0.00063 0.00000 0.01560 0.01524 2.17548 D57 -2.02778 0.00079 0.00000 0.03067 0.03048 -1.99730 D58 0.01967 -0.00168 0.00000 0.00137 0.00131 0.02098 D59 -2.09584 0.00011 0.00000 0.02534 0.02518 -2.07067 D60 -0.00069 0.00027 0.00000 0.04041 0.04042 0.03973 D61 2.04677 -0.00220 0.00000 0.01112 0.01125 2.05801 D62 -0.02648 0.00063 0.00000 0.01228 0.01250 -0.01397 D63 3.13861 -0.00154 0.00000 0.00326 0.00395 -3.14063 D64 0.01992 -0.00005 0.00000 0.01106 0.01092 0.03084 D65 -3.12055 0.00011 0.00000 0.02581 0.02591 -3.09464 D66 -0.02674 0.00036 0.00000 -0.12167 -0.12082 -0.14756 D67 1.77553 -0.00262 0.00000 -0.13936 -0.13882 1.63671 D68 -1.83164 -0.00413 0.00000 -0.14425 -0.14336 -1.97500 D69 -1.79426 0.00228 0.00000 -0.01566 -0.01532 -1.80958 D70 0.00800 -0.00071 0.00000 -0.03335 -0.03332 -0.02531 D71 2.68402 -0.00222 0.00000 -0.03824 -0.03785 2.64617 D72 1.79449 0.00545 0.00000 0.05965 0.05987 1.85436 D73 -2.68643 0.00247 0.00000 0.04196 0.04187 -2.64456 D74 -0.01041 0.00096 0.00000 0.03707 0.03734 0.02692 D75 1.97040 -0.00323 0.00000 -0.02494 -0.02453 1.94586 D76 -1.17261 -0.00343 0.00000 -0.04361 -0.04357 -1.21618 D77 -0.00549 -0.00059 0.00000 -0.03113 -0.03083 -0.03631 D78 3.13469 -0.00079 0.00000 -0.04979 -0.04987 3.08482 D79 -2.73929 0.00207 0.00000 0.04001 0.04050 -2.69879 D80 0.40089 0.00187 0.00000 0.02134 0.02146 0.42235 D81 -1.87468 -0.00430 0.00000 -0.09627 -0.09407 -1.96875 D82 1.23727 -0.00158 0.00000 -0.08495 -0.08332 1.15394 D83 0.02307 -0.00100 0.00000 -0.03155 -0.03211 -0.00904 D84 3.13501 0.00172 0.00000 -0.02023 -0.02136 3.11366 D85 2.72699 -0.00159 0.00000 -0.03334 -0.03271 2.69428 D86 -0.44425 0.00113 0.00000 -0.02202 -0.02196 -0.46621 Item Value Threshold Converged? Maximum Force 0.013432 0.000450 NO RMS Force 0.002609 0.000300 NO Maximum Displacement 0.515915 0.001800 NO RMS Displacement 0.107909 0.001200 NO Predicted change in Energy=-7.380834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056364 1.385480 5.661214 2 1 0 -1.001773 1.714631 5.205846 3 6 0 0.905965 2.321426 6.036450 4 1 0 0.724826 3.394877 5.878291 5 6 0 0.304000 0.036413 5.663226 6 1 0 -0.361789 -0.720805 5.217006 7 6 0 2.170054 1.866825 6.405002 8 1 0 2.998472 2.579952 6.543812 9 6 0 1.261689 -0.468141 6.689627 10 1 0 1.772580 -1.402921 6.327320 11 1 0 0.643670 -0.760094 7.584686 12 6 0 2.316367 0.550529 7.107715 13 1 0 2.257902 0.740020 8.214844 14 1 0 3.338961 0.119763 6.928176 15 8 0 3.463687 -1.038071 4.161905 16 6 0 2.649677 1.174372 4.369570 17 6 0 1.580253 0.353843 3.972717 18 1 0 2.773536 2.238403 4.151139 19 1 0 0.703488 0.671625 3.403669 20 6 0 2.089453 -1.033630 3.850070 21 6 0 3.846373 0.291192 4.457866 22 8 0 1.593136 -2.111671 3.568849 23 8 0 5.029332 0.465120 4.700818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099772 0.000000 3 C 1.393870 2.167387 0.000000 4 H 2.166808 2.501310 1.100055 0.000000 5 C 1.396370 2.175008 2.392267 3.391552 0.000000 6 H 2.174176 2.518145 3.396154 4.307768 1.102618 7 C 2.396216 3.394352 1.392987 2.168190 2.717130 8 H 3.396729 4.305914 2.168603 2.505293 3.808569 9 C 2.496159 3.476976 2.887017 3.983641 1.491724 10 H 3.400575 4.321327 3.834891 4.931356 2.160886 11 H 2.965346 3.806655 3.458554 4.492455 2.107559 12 C 2.901613 3.997786 2.504580 3.483505 2.529918 13 H 3.506205 4.541962 3.012305 3.854617 3.289916 14 H 3.838679 4.934774 3.400289 4.319992 3.289077 15 O 4.529048 5.348599 4.619749 5.486198 3.659522 16 C 3.005922 3.784749 2.671095 3.303321 2.910446 17 C 2.567841 3.168471 2.930024 3.689289 2.141823 18 H 3.319056 3.954706 2.655016 2.918510 3.637825 19 H 2.486658 2.691397 3.113579 3.679716 2.380900 20 C 3.706327 4.352786 4.175799 5.058415 2.760501 21 C 4.228104 5.107854 3.906376 4.625421 3.750494 22 O 4.396465 4.904477 5.119923 6.034033 3.265356 23 O 5.256778 6.179851 4.715076 5.338417 4.841361 6 7 8 9 10 6 H 0.000000 7 C 3.810170 0.000000 8 H 4.893543 1.101860 0.000000 9 C 2.206385 2.521549 3.511203 0.000000 10 H 2.500722 3.294732 4.172883 1.125206 0.000000 11 H 2.572626 3.259172 4.217157 1.126194 1.807936 12 C 3.516190 1.499283 2.214003 1.524740 2.172713 13 H 4.240734 2.133761 2.593481 2.185950 2.896632 14 H 4.162956 2.166168 2.513204 2.172003 2.265644 15 O 3.980975 3.891451 4.356603 3.400440 2.771638 16 C 3.657700 2.202842 2.612401 3.163389 3.353285 17 C 2.544533 2.924550 3.684757 2.856352 2.944039 18 H 4.441086 2.362659 2.427372 4.006867 4.358544 19 H 2.522274 3.547861 4.332339 3.522524 3.740913 20 C 2.823997 3.866111 4.597884 3.011322 2.524590 21 C 4.394207 3.013968 3.210689 3.498276 3.265806 22 O 2.910783 4.919861 5.730332 3.542641 2.853715 23 O 5.544101 3.611716 3.463168 4.361361 4.091640 11 12 13 14 15 11 H 0.000000 12 C 2.177877 0.000000 13 H 2.291982 1.124749 0.000000 14 H 2.910282 1.124051 1.791346 0.000000 15 O 4.443556 3.538048 4.587138 3.001398 0.000000 16 C 4.254784 2.828022 3.889509 2.851978 2.366568 17 C 3.894145 3.226261 4.313234 3.447113 2.349583 18 H 5.031556 3.435005 4.361734 3.538400 3.348389 19 H 4.419762 4.041782 5.056509 4.435360 3.334169 20 C 4.014034 3.629504 4.714389 3.516578 1.409177 21 C 4.597772 3.070809 4.103604 2.527703 1.414560 22 O 4.342257 4.487086 5.491751 4.394574 2.236805 23 O 5.389979 3.627757 4.483834 2.817401 2.236349 16 17 18 19 20 16 C 0.000000 17 C 1.405144 0.000000 18 H 1.093258 2.237705 0.000000 19 H 2.230106 1.092482 2.701593 0.000000 20 C 2.336451 1.483040 3.356309 2.242335 0.000000 21 C 1.489928 2.318317 2.244257 3.336733 2.282835 22 O 3.543376 2.498406 4.544838 2.926687 1.219668 23 O 2.505099 3.526849 2.921522 4.520859 3.407772 21 22 23 21 C 0.000000 22 O 3.411917 0.000000 23 O 1.220110 4.441695 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241825 0.808172 -0.663954 2 1 0 2.761658 1.452594 -1.387828 3 6 0 2.337547 -0.578895 -0.762729 4 1 0 2.933473 -1.036420 -1.566261 5 6 0 1.298177 1.340046 0.217231 6 1 0 1.069054 2.418546 0.206878 7 6 0 1.499967 -1.362918 0.027322 8 1 0 1.429892 -2.448984 -0.144854 9 6 0 0.997855 0.626862 1.492542 10 1 0 -0.026013 0.903777 1.868176 11 1 0 1.737786 1.007520 2.251433 12 6 0 1.102837 -0.891057 1.393882 13 1 0 1.861690 -1.277805 2.128476 14 1 0 0.123830 -1.350654 1.700158 15 8 0 -2.121798 0.039022 0.273854 16 6 0 -0.314174 -0.726416 -1.047979 17 6 0 -0.292740 0.678546 -1.055092 18 1 0 0.049156 -1.389952 -1.837235 19 1 0 0.113666 1.310850 -1.847899 20 6 0 -1.421271 1.157356 -0.220486 21 6 0 -1.493580 -1.124317 -0.229101 22 8 0 -1.835724 2.252231 0.121663 23 8 0 -2.016584 -2.185472 0.069374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197687 0.8584113 0.6615609 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8525062793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999618 -0.005432 -0.020168 0.018112 Ang= -3.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.482599172053E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002236988 -0.004210743 0.000057226 2 1 -0.000464900 -0.000290784 0.000653729 3 6 0.005822250 0.003111568 0.001484618 4 1 -0.000264088 0.000057328 0.000569251 5 6 -0.001764603 0.002185018 0.004712115 6 1 0.000204928 -0.000150374 -0.000271803 7 6 -0.000495754 -0.007682936 0.007073040 8 1 0.000240113 -0.000841527 -0.000901806 9 6 0.000741285 0.001301821 0.000123989 10 1 -0.001440243 0.000615417 -0.000756350 11 1 0.001244338 -0.000303990 0.000558970 12 6 -0.001264994 0.004064187 -0.006470447 13 1 -0.002047937 0.000305703 -0.000401146 14 1 0.000515279 0.001603292 -0.001384607 15 8 0.000842574 0.002179125 0.000102329 16 6 0.002783070 0.001289734 -0.003458929 17 6 -0.005212229 0.001386182 -0.003156974 18 1 0.000061333 -0.000727141 -0.001367904 19 1 0.000478489 0.000382178 -0.003053418 20 6 0.004955137 -0.000981149 0.002675773 21 6 -0.001447267 -0.001474530 0.003807439 22 8 -0.000321022 -0.001468118 -0.001031078 23 8 -0.000928769 -0.000350261 0.000435982 ------------------------------------------------------------------- Cartesian Forces: Max 0.007682936 RMS 0.002470463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009617885 RMS 0.001501393 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 --- -0.10063 -0.00001 0.00333 0.00732 0.00874 Eigenvalues --- 0.01091 0.01315 0.01602 0.01808 0.02008 Eigenvalues --- 0.02112 0.02517 0.02831 0.03018 0.03135 Eigenvalues --- 0.03196 0.03443 0.03504 0.03764 0.03886 Eigenvalues --- 0.04046 0.04183 0.04456 0.04698 0.06011 Eigenvalues --- 0.06343 0.06531 0.06998 0.07397 0.08241 Eigenvalues --- 0.09158 0.09964 0.10419 0.10637 0.11442 Eigenvalues --- 0.12211 0.13132 0.15317 0.17309 0.21710 Eigenvalues --- 0.23765 0.27392 0.29453 0.31076 0.32453 Eigenvalues --- 0.36309 0.38442 0.39142 0.39924 0.40072 Eigenvalues --- 0.40320 0.40485 0.40674 0.40817 0.41056 Eigenvalues --- 0.43748 0.44245 0.46959 0.50367 0.69926 Eigenvalues --- 0.72873 0.94825 0.96140 Eigenvectors required to have negative eigenvalues: R11 R8 R2 D73 R3 1 0.61872 0.57036 0.13684 -0.13521 -0.12600 R5 D15 R19 D85 D6 1 -0.12249 0.12077 -0.12071 0.11993 -0.11343 RFO step: Lambda0=1.321045834D-04 Lambda=-3.52052730D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06541830 RMS(Int)= 0.00170824 Iteration 2 RMS(Cart)= 0.00226521 RMS(Int)= 0.00060525 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00060525 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07827 0.00004 0.00000 -0.00052 -0.00052 2.07775 R2 2.63403 0.00489 0.00000 0.00355 0.00308 2.63711 R3 2.63876 -0.00183 0.00000 -0.00124 -0.00144 2.63732 R4 2.07880 0.00002 0.00000 -0.00087 -0.00087 2.07794 R5 2.63236 -0.00174 0.00000 0.00460 0.00436 2.63672 R6 2.08365 0.00009 0.00000 -0.00041 -0.00041 2.08323 R7 2.81895 -0.00201 0.00000 -0.00156 -0.00143 2.81752 R8 4.04746 0.00414 0.00000 0.03808 0.03782 4.08527 R9 2.08221 -0.00048 0.00000 0.00076 0.00076 2.08297 R10 2.83323 -0.00962 0.00000 -0.02203 -0.02171 2.81153 R11 4.16277 0.00038 0.00000 -0.04322 -0.04303 4.11974 R12 2.12633 -0.00092 0.00000 -0.00205 -0.00205 2.12428 R13 2.12820 -0.00016 0.00000 -0.00007 -0.00007 2.12813 R14 2.88134 -0.00251 0.00000 -0.00463 -0.00406 2.87728 R15 2.12547 -0.00024 0.00000 0.00245 0.00245 2.12792 R16 2.12415 0.00008 0.00000 -0.00097 -0.00097 2.12318 R17 2.66296 -0.00002 0.00000 -0.00145 -0.00153 2.66142 R18 2.67313 -0.00215 0.00000 -0.00832 -0.00840 2.66474 R19 2.65534 0.00113 0.00000 0.00989 0.00989 2.66522 R20 2.06596 -0.00043 0.00000 -0.00087 -0.00087 2.06509 R21 2.81556 -0.00104 0.00000 -0.00363 -0.00359 2.81196 R22 2.06449 0.00132 0.00000 0.00084 0.00084 2.06533 R23 2.80254 0.00357 0.00000 0.01144 0.01146 2.81400 R24 2.30484 0.00167 0.00000 0.00136 0.00136 2.30620 R25 2.30567 -0.00086 0.00000 0.00063 0.00063 2.30630 A1 2.09902 0.00091 0.00000 0.00345 0.00332 2.10234 A2 2.10784 0.00031 0.00000 0.00076 0.00075 2.10859 A3 2.06027 -0.00117 0.00000 -0.00094 -0.00104 2.05924 A4 2.09768 0.00017 0.00000 0.00353 0.00348 2.10117 A5 2.06986 -0.00045 0.00000 -0.00663 -0.00672 2.06314 A6 2.10125 0.00036 0.00000 0.00507 0.00508 2.10633 A7 2.10258 0.00068 0.00000 0.00289 0.00262 2.10520 A8 2.08685 -0.00064 0.00000 -0.00015 0.00027 2.08712 A9 1.58025 0.00281 0.00000 0.03147 0.03143 1.61168 A10 2.01953 0.00004 0.00000 -0.00075 -0.00080 2.01874 A11 1.71344 0.00018 0.00000 -0.01121 -0.01039 1.70306 A12 1.78304 -0.00323 0.00000 -0.02567 -0.02694 1.75610 A13 2.09946 -0.00028 0.00000 -0.00104 -0.00148 2.09798 A14 2.09334 0.00027 0.00000 -0.00676 -0.00662 2.08671 A15 1.62652 0.00243 0.00000 -0.00616 -0.00632 1.62021 A16 2.02172 0.00018 0.00000 0.00443 0.00479 2.02650 A17 1.72759 -0.00048 0.00000 -0.02205 -0.02142 1.70617 A18 1.70707 -0.00246 0.00000 0.03696 0.03622 1.74329 A19 1.92937 -0.00137 0.00000 -0.00593 -0.00570 1.92366 A20 1.85691 0.00126 0.00000 0.01445 0.01453 1.87144 A21 1.98972 -0.00001 0.00000 -0.00670 -0.00716 1.98255 A22 1.86472 -0.00012 0.00000 -0.00776 -0.00779 1.85693 A23 1.90631 0.00113 0.00000 0.01446 0.01430 1.92060 A24 1.91225 -0.00093 0.00000 -0.00906 -0.00857 1.90368 A25 1.97201 0.00253 0.00000 0.00733 0.00698 1.97899 A26 1.88428 -0.00047 0.00000 -0.00942 -0.00934 1.87494 A27 1.92876 -0.00240 0.00000 -0.00009 -0.00014 1.92862 A28 1.92464 -0.00189 0.00000 -0.01727 -0.01694 1.90770 A29 1.90652 0.00084 0.00000 0.01125 0.01107 1.91758 A30 1.84323 0.00126 0.00000 0.00777 0.00780 1.85103 A31 1.88301 0.00055 0.00000 0.00036 0.00028 1.88329 A32 1.85336 0.00071 0.00000 0.02043 0.01761 1.87097 A33 1.47399 0.00148 0.00000 0.06621 0.06731 1.54130 A34 1.88226 -0.00375 0.00000 -0.10924 -0.10805 1.77421 A35 2.21196 -0.00046 0.00000 -0.00734 -0.00857 2.20340 A36 1.85655 0.00096 0.00000 0.00927 0.00910 1.86565 A37 2.09182 0.00006 0.00000 0.00297 0.00441 2.09622 A38 1.89350 -0.00143 0.00000 -0.01343 -0.01547 1.87803 A39 1.54681 0.00237 0.00000 0.02669 0.02746 1.57427 A40 1.70239 -0.00013 0.00000 0.02588 0.02650 1.72888 A41 2.19944 -0.00003 0.00000 -0.00558 -0.00519 2.19425 A42 1.88426 -0.00199 0.00000 -0.01641 -0.01634 1.86792 A43 2.09973 0.00169 0.00000 0.00416 0.00312 2.10285 A44 1.89598 -0.00015 0.00000 0.00719 0.00717 1.90315 A45 2.03205 -0.00022 0.00000 -0.00392 -0.00397 2.02808 A46 2.35502 0.00036 0.00000 -0.00301 -0.00306 2.35195 A47 1.90428 0.00068 0.00000 0.00016 0.00020 1.90448 A48 2.02407 -0.00050 0.00000 0.00043 0.00040 2.02447 A49 2.35468 -0.00019 0.00000 -0.00044 -0.00048 2.35420 D1 -0.00070 -0.00006 0.00000 -0.00133 -0.00127 -0.00197 D2 -2.96156 -0.00058 0.00000 -0.01415 -0.01361 -2.97517 D3 2.95083 0.00028 0.00000 0.01790 0.01755 2.96838 D4 -0.01003 -0.00023 0.00000 0.00508 0.00521 -0.00482 D5 -0.01212 -0.00035 0.00000 0.02864 0.02859 0.01647 D6 -2.73219 -0.00057 0.00000 0.02344 0.02308 -2.70911 D7 1.73003 0.00162 0.00000 0.03474 0.03576 1.76579 D8 -2.96264 -0.00076 0.00000 0.00901 0.00940 -2.95324 D9 0.60048 -0.00098 0.00000 0.00381 0.00389 0.60437 D10 -1.22049 0.00121 0.00000 0.01511 0.01658 -1.20391 D11 2.96343 0.00033 0.00000 -0.01323 -0.01370 2.94974 D12 -0.58382 0.00084 0.00000 -0.02171 -0.02182 -0.60564 D13 1.17727 -0.00053 0.00000 0.01658 0.01546 1.19273 D14 0.00295 -0.00017 0.00000 -0.02591 -0.02590 -0.02295 D15 2.73888 0.00034 0.00000 -0.03439 -0.03403 2.70485 D16 -1.78321 -0.00103 0.00000 0.00390 0.00325 -1.77996 D17 -2.72916 -0.00046 0.00000 -0.00521 -0.00499 -2.73415 D18 1.53569 -0.00033 0.00000 -0.00108 -0.00093 1.53477 D19 -0.57387 -0.00004 0.00000 0.00431 0.00414 -0.56973 D20 0.81459 -0.00083 0.00000 -0.01102 -0.01102 0.80357 D21 -1.20374 -0.00070 0.00000 -0.00689 -0.00696 -1.21070 D22 2.96988 -0.00041 0.00000 -0.00150 -0.00189 2.96799 D23 -1.02459 0.00075 0.00000 0.01665 0.01609 -1.00850 D24 -3.04292 0.00088 0.00000 0.02077 0.02015 -3.02277 D25 1.13070 0.00117 0.00000 0.02617 0.02522 1.15592 D26 1.16960 -0.00049 0.00000 -0.09898 -0.09848 1.07112 D27 -1.06005 -0.00109 0.00000 -0.10068 -0.10027 -1.16032 D28 3.12181 -0.00312 0.00000 -0.10988 -0.10990 3.01192 D29 -3.00335 0.00070 0.00000 -0.09168 -0.09143 -3.09479 D30 1.05018 0.00010 0.00000 -0.09338 -0.09323 0.95696 D31 -1.05114 -0.00192 0.00000 -0.10259 -0.10285 -1.15399 D32 -0.93271 -0.00011 0.00000 -0.10333 -0.10258 -1.03529 D33 3.12082 -0.00071 0.00000 -0.10502 -0.10437 3.01645 D34 1.01950 -0.00273 0.00000 -0.11423 -0.11400 0.90550 D35 0.55707 -0.00050 0.00000 0.03081 0.03094 0.58801 D36 -1.57611 0.00058 0.00000 0.05456 0.05437 -1.52174 D37 2.69923 0.00061 0.00000 0.05065 0.05041 2.74965 D38 -2.97280 -0.00012 0.00000 0.02161 0.02186 -2.95094 D39 1.17721 0.00096 0.00000 0.04536 0.04529 1.22250 D40 -0.83064 0.00100 0.00000 0.04145 0.04133 -0.78930 D41 -1.15808 -0.00193 0.00000 0.01730 0.01820 -1.13988 D42 2.99193 -0.00085 0.00000 0.04105 0.04163 3.03356 D43 0.98408 -0.00081 0.00000 0.03714 0.03767 1.02175 D44 -0.90756 -0.00019 0.00000 -0.09553 -0.09661 -1.00418 D45 1.30370 -0.00018 0.00000 -0.08208 -0.08095 1.22275 D46 -2.89187 0.00009 0.00000 -0.06588 -0.06690 -2.95878 D47 -3.02551 -0.00036 0.00000 -0.08955 -0.09059 -3.11610 D48 -0.81426 -0.00035 0.00000 -0.07610 -0.07492 -0.88918 D49 1.27336 -0.00008 0.00000 -0.05990 -0.06088 1.21248 D50 1.20096 0.00019 0.00000 -0.09818 -0.09917 1.10180 D51 -2.87096 0.00020 0.00000 -0.08474 -0.08350 -2.95446 D52 -0.78335 0.00047 0.00000 -0.06853 -0.06946 -0.85281 D53 0.00775 0.00037 0.00000 -0.02065 -0.02066 -0.01291 D54 2.11816 0.00014 0.00000 -0.04008 -0.03990 2.07825 D55 -2.14675 0.00108 0.00000 -0.03396 -0.03381 -2.18056 D56 2.17548 -0.00056 0.00000 -0.02206 -0.02232 2.15317 D57 -1.99730 -0.00079 0.00000 -0.04150 -0.04155 -2.03885 D58 0.02098 0.00015 0.00000 -0.03538 -0.03546 -0.01448 D59 -2.07067 -0.00058 0.00000 -0.02828 -0.02847 -2.09914 D60 0.03973 -0.00081 0.00000 -0.04772 -0.04771 -0.00797 D61 2.05801 0.00013 0.00000 -0.04160 -0.04162 2.01640 D62 -0.01397 0.00009 0.00000 -0.00300 -0.00263 -0.01661 D63 -3.14063 0.00058 0.00000 -0.01742 -0.01674 3.12582 D64 0.03084 -0.00079 0.00000 -0.00757 -0.00791 0.02294 D65 -3.09464 -0.00039 0.00000 -0.01569 -0.01602 -3.11065 D66 -0.14756 0.00074 0.00000 0.11030 0.11043 -0.03713 D67 1.63671 0.00271 0.00000 0.13214 0.13176 1.76847 D68 -1.97500 0.00235 0.00000 0.09365 0.09380 -1.88119 D69 -1.80958 -0.00157 0.00000 0.01111 0.01189 -1.79769 D70 -0.02531 0.00041 0.00000 0.03295 0.03322 0.00791 D71 2.64617 0.00005 0.00000 -0.00554 -0.00474 2.64143 D72 1.85436 -0.00277 0.00000 -0.00037 -0.00023 1.85413 D73 -2.64456 -0.00080 0.00000 0.02147 0.02110 -2.62345 D74 0.02692 -0.00116 0.00000 -0.01702 -0.01686 0.01007 D75 1.94586 0.00075 0.00000 -0.00706 -0.00792 1.93794 D76 -1.21618 0.00024 0.00000 0.00326 0.00238 -1.21380 D77 -0.03631 0.00120 0.00000 0.01541 0.01564 -0.02067 D78 3.08482 0.00070 0.00000 0.02573 0.02595 3.11077 D79 -2.69879 0.00031 0.00000 0.00879 0.00922 -2.68957 D80 0.42235 -0.00019 0.00000 0.01911 0.01952 0.44187 D81 -1.96875 0.00286 0.00000 0.02173 0.02358 -1.94517 D82 1.15394 0.00224 0.00000 0.03998 0.04142 1.19536 D83 -0.00904 0.00071 0.00000 0.01308 0.01268 0.00365 D84 3.11366 0.00008 0.00000 0.03133 0.03053 -3.13900 D85 2.69428 -0.00010 0.00000 -0.02547 -0.02515 2.66914 D86 -0.46621 -0.00072 0.00000 -0.00721 -0.00730 -0.47352 Item Value Threshold Converged? Maximum Force 0.009618 0.000450 NO RMS Force 0.001501 0.000300 NO Maximum Displacement 0.260764 0.001800 NO RMS Displacement 0.065620 0.001200 NO Predicted change in Energy=-2.152741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051235 1.427992 5.692210 2 1 0 -1.004972 1.790713 5.282682 3 6 0 0.951049 2.328736 6.054851 4 1 0 0.797352 3.410672 5.932760 5 6 0 0.267016 0.069387 5.667058 6 1 0 -0.427285 -0.661772 5.221368 7 6 0 2.209913 1.820237 6.376622 8 1 0 3.070039 2.500069 6.490599 9 6 0 1.230552 -0.479474 6.663721 10 1 0 1.696234 -1.425371 6.273771 11 1 0 0.637555 -0.769783 7.576029 12 6 0 2.316249 0.507907 7.069454 13 1 0 2.246261 0.704146 8.176057 14 1 0 3.329298 0.053319 6.897936 15 8 0 3.511086 -0.984294 4.247984 16 6 0 2.600257 1.193211 4.325478 17 6 0 1.562288 0.313749 3.953558 18 1 0 2.681956 2.248273 4.052756 19 1 0 0.699781 0.570658 3.333420 20 6 0 2.147039 -1.054867 3.904639 21 6 0 3.827359 0.368105 4.491741 22 8 0 1.713790 -2.165586 3.643969 23 8 0 4.991912 0.603110 4.771152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099497 0.000000 3 C 1.395500 2.170652 0.000000 4 H 2.170020 2.509032 1.099597 0.000000 5 C 1.395608 2.174548 2.392267 3.393529 0.000000 6 H 2.174906 2.520349 3.396710 4.311683 1.102400 7 C 2.394799 3.396036 1.395294 2.172976 2.709945 8 H 3.395456 4.309056 2.170104 2.511073 3.800444 9 C 2.495042 3.472547 2.887021 3.981859 1.490969 10 H 3.396107 4.315318 3.833608 4.930679 2.155242 11 H 2.975469 3.809655 3.465989 4.494671 2.117941 12 C 2.889349 3.983548 2.491709 3.467732 2.521581 13 H 3.460048 4.485840 2.969240 3.802236 3.258129 14 H 3.843372 4.941000 3.397703 4.314410 3.300439 15 O 4.538176 5.400559 4.560124 5.433097 3.694321 16 C 2.992238 3.777688 2.645758 3.278864 2.916648 17 C 2.620668 3.246354 2.974764 3.754104 2.161834 18 H 3.291048 3.913504 2.647809 2.904705 3.631177 19 H 2.619721 2.862575 3.249640 3.851203 2.425783 20 C 3.767281 4.464470 4.183608 5.086842 2.811504 21 C 4.196186 5.099100 3.815828 4.529314 3.761203 22 O 4.497155 5.072410 5.156845 6.096972 3.343823 23 O 5.192505 6.134711 4.577581 5.179389 4.838611 6 7 8 9 10 6 H 0.000000 7 C 3.801288 0.000000 8 H 4.882566 1.102261 0.000000 9 C 2.205003 2.515997 3.505903 0.000000 10 H 2.489974 3.287615 4.164545 1.124119 0.000000 11 H 2.586499 3.258694 4.217471 1.126157 1.801797 12 C 3.508639 1.487795 2.207256 1.522589 2.180618 13 H 4.212335 2.117769 2.597059 2.172505 2.907931 14 H 4.175423 2.155642 2.493937 2.177949 2.289761 15 O 4.069676 3.753604 4.167089 3.360277 2.755367 16 C 3.661911 2.180074 2.572221 3.184549 3.386751 17 C 2.552916 2.925775 3.672858 2.843279 2.902735 18 H 4.416037 2.409645 2.481348 4.045283 4.404567 19 H 2.520616 3.619809 4.394147 3.532053 3.690896 20 C 2.918123 3.792212 4.491847 2.963707 2.439936 21 C 4.437904 2.877081 3.018979 3.489884 3.306642 22 O 3.055134 4.858015 5.631256 3.492191 2.732048 23 O 5.583038 3.434887 3.201335 4.347601 4.151397 11 12 13 14 15 11 H 0.000000 12 C 2.169590 0.000000 13 H 2.262837 1.126046 0.000000 14 H 2.895304 1.123538 1.797259 0.000000 15 O 4.402167 3.408077 4.458741 2.851655 0.000000 16 C 4.274532 2.842483 3.897622 2.906613 2.361598 17 C 3.892488 3.211691 4.295315 3.443764 2.359961 18 H 5.069682 3.501868 4.424451 3.651291 3.342912 19 H 4.449762 4.071223 5.085327 4.459571 3.340320 20 C 3.979814 3.533687 4.620496 3.403769 1.408365 21 C 4.580662 2.991254 4.023304 2.477283 1.410117 22 O 4.309018 4.386851 5.390613 4.256960 2.233955 23 O 5.358413 3.528516 4.375179 2.754953 2.233026 16 17 18 19 20 16 C 0.000000 17 C 1.410376 0.000000 18 H 1.092797 2.237382 0.000000 19 H 2.232389 1.092928 2.694597 0.000000 20 C 2.331602 1.489105 3.349449 2.250150 0.000000 21 C 1.488026 2.328764 2.244925 3.341329 2.278819 22 O 3.540027 2.503177 4.537245 2.934567 1.220389 23 O 2.503369 3.537586 2.925500 4.526645 3.404855 21 22 23 21 C 0.000000 22 O 3.406681 0.000000 23 O 1.220444 4.436474 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.290010 0.727887 -0.670498 2 1 0 2.877746 1.307561 -1.396748 3 6 0 2.315119 -0.667209 -0.692853 4 1 0 2.921909 -1.200732 -1.438689 5 6 0 1.349392 1.352899 0.149453 6 1 0 1.169033 2.437639 0.071374 7 6 0 1.404200 -1.356184 0.108637 8 1 0 1.268727 -2.443157 -0.014310 9 6 0 0.976991 0.728403 1.451109 10 1 0 -0.039530 1.082437 1.775126 11 1 0 1.705692 1.105479 2.222496 12 6 0 1.017425 -0.793510 1.430505 13 1 0 1.770753 -1.156109 2.184825 14 1 0 0.025420 -1.206345 1.758881 15 8 0 -2.088767 0.007472 0.279424 16 6 0 -0.300851 -0.710146 -1.086419 17 6 0 -0.296582 0.700217 -1.090829 18 1 0 0.056744 -1.359854 -1.889047 19 1 0 0.060922 1.334688 -1.905770 20 6 0 -1.428411 1.142312 -0.230045 21 6 0 -1.443894 -1.136450 -0.234398 22 8 0 -1.878461 2.224940 0.108661 23 8 0 -1.922498 -2.211276 0.089901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198792 0.8728713 0.6710533 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9370795918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015220 0.004736 -0.000261 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) = -0.502478292020E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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 -0.000199965 -0.000814082 -0.000068806 2 1 -0.000025832 -0.000089241 0.000070323 3 6 0.001071199 0.000758496 0.000076467 4 1 0.000003366 -0.000019999 0.000016221 5 6 0.000181441 -0.000005686 0.000405064 6 1 -0.000062347 0.000218841 -0.000145381 7 6 -0.000487568 0.001040501 -0.000511198 8 1 0.000202671 -0.000397084 -0.000174082 9 6 -0.000248600 0.000301573 -0.000310794 10 1 -0.000031836 0.000230272 -0.000182114 11 1 0.000043311 -0.000161731 -0.000071998 12 6 0.000354567 -0.001607252 -0.000487027 13 1 -0.000373530 0.000103529 0.000092977 14 1 0.000452811 0.000308253 -0.000923844 15 8 0.000231853 0.000114867 0.000033174 16 6 0.000140547 0.000590862 0.000345136 17 6 -0.000155083 -0.000427219 0.000362390 18 1 -0.000223571 -0.000255272 -0.000506520 19 1 -0.000042118 -0.000334814 0.000093121 20 6 -0.000460199 0.000626931 0.000167437 21 6 -0.000130884 0.000081897 0.001500934 22 8 -0.000097182 -0.000345260 -0.000129904 23 8 -0.000143050 0.000081619 0.000348424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001607252 RMS 0.000446421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001679221 RMS 0.000392942 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 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10293 0.00190 0.00373 0.00727 0.00913 Eigenvalues --- 0.01092 0.01324 0.01602 0.01806 0.02001 Eigenvalues --- 0.02133 0.02523 0.02831 0.03059 0.03142 Eigenvalues --- 0.03249 0.03411 0.03515 0.03781 0.03934 Eigenvalues --- 0.04047 0.04187 0.04470 0.04722 0.06047 Eigenvalues --- 0.06349 0.06544 0.07107 0.07558 0.08290 Eigenvalues --- 0.09224 0.09995 0.10446 0.10695 0.11619 Eigenvalues --- 0.12423 0.13592 0.15341 0.17431 0.21719 Eigenvalues --- 0.24030 0.27454 0.29473 0.31172 0.32467 Eigenvalues --- 0.36362 0.38520 0.39158 0.39928 0.40072 Eigenvalues --- 0.40324 0.40490 0.40677 0.40820 0.41059 Eigenvalues --- 0.43759 0.44259 0.47082 0.50455 0.70180 Eigenvalues --- 0.73058 0.94830 0.96145 Eigenvectors required to have negative eigenvalues: R11 R8 D73 R2 R3 1 0.61529 0.57170 -0.13650 0.13487 -0.12832 D85 D15 R5 R19 D6 1 0.12203 0.12157 -0.11915 -0.11877 -0.11630 RFO step: Lambda0=6.998222568D-06 Lambda=-5.26072318D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04560895 RMS(Int)= 0.00076012 Iteration 2 RMS(Cart)= 0.00100178 RMS(Int)= 0.00029283 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00029283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07775 -0.00003 0.00000 0.00025 0.00025 2.07800 R2 2.63711 0.00116 0.00000 0.00009 0.00011 2.63723 R3 2.63732 -0.00013 0.00000 0.00008 0.00006 2.63738 R4 2.07794 -0.00002 0.00000 -0.00005 -0.00005 2.07789 R5 2.63672 -0.00033 0.00000 -0.00484 -0.00479 2.63193 R6 2.08323 -0.00005 0.00000 -0.00027 -0.00027 2.08296 R7 2.81752 -0.00069 0.00000 -0.00402 -0.00408 2.81344 R8 4.08527 -0.00078 0.00000 0.00755 0.00741 4.09269 R9 2.08297 -0.00010 0.00000 -0.00025 -0.00025 2.08273 R10 2.81153 0.00023 0.00000 0.02058 0.02059 2.83211 R11 4.11974 -0.00168 0.00000 -0.03068 -0.03051 4.08923 R12 2.12428 -0.00014 0.00000 -0.00035 -0.00035 2.12393 R13 2.12813 -0.00004 0.00000 0.00061 0.00061 2.12874 R14 2.87728 -0.00034 0.00000 0.00058 0.00051 2.87779 R15 2.12792 0.00013 0.00000 -0.00001 -0.00001 2.12790 R16 2.12318 0.00042 0.00000 0.00023 0.00023 2.12341 R17 2.66142 0.00055 0.00000 0.00278 0.00268 2.66411 R18 2.66474 0.00016 0.00000 0.00019 0.00016 2.66490 R19 2.66522 -0.00012 0.00000 -0.00083 -0.00071 2.66452 R20 2.06509 -0.00014 0.00000 -0.00082 -0.00082 2.06426 R21 2.81196 -0.00031 0.00000 0.00038 0.00045 2.81241 R22 2.06533 -0.00010 0.00000 -0.00125 -0.00125 2.06408 R23 2.81400 -0.00046 0.00000 -0.00820 -0.00823 2.80577 R24 2.30620 0.00038 0.00000 0.00062 0.00062 2.30682 R25 2.30630 -0.00004 0.00000 0.00031 0.00031 2.30661 A1 2.10234 0.00004 0.00000 -0.00469 -0.00465 2.09769 A2 2.10859 -0.00009 0.00000 -0.00398 -0.00389 2.10470 A3 2.05924 0.00005 0.00000 0.00838 0.00821 2.06745 A4 2.10117 0.00016 0.00000 0.00089 0.00089 2.10206 A5 2.06314 -0.00031 0.00000 -0.00490 -0.00504 2.05810 A6 2.10633 0.00014 0.00000 0.00214 0.00216 2.10849 A7 2.10520 -0.00001 0.00000 -0.00943 -0.00949 2.09570 A8 2.08712 0.00020 0.00000 0.00068 0.00092 2.08804 A9 1.61168 0.00062 0.00000 0.01545 0.01505 1.62674 A10 2.01874 -0.00005 0.00000 0.01275 0.01258 2.03132 A11 1.70306 0.00020 0.00000 -0.00027 0.00043 1.70349 A12 1.75610 -0.00118 0.00000 -0.02661 -0.02687 1.72922 A13 2.09798 0.00004 0.00000 0.01641 0.01638 2.11436 A14 2.08671 0.00013 0.00000 -0.00664 -0.00650 2.08021 A15 1.62021 0.00082 0.00000 0.00075 0.00058 1.62079 A16 2.02650 0.00000 0.00000 -0.01069 -0.01075 2.01575 A17 1.70617 0.00004 0.00000 -0.01037 -0.00990 1.69627 A18 1.74329 -0.00132 0.00000 0.01277 0.01247 1.75576 A19 1.92366 -0.00032 0.00000 0.00727 0.00736 1.93102 A20 1.87144 0.00016 0.00000 0.00105 0.00107 1.87251 A21 1.98255 0.00013 0.00000 -0.00512 -0.00527 1.97728 A22 1.85693 0.00003 0.00000 -0.00568 -0.00570 1.85122 A23 1.92060 0.00010 0.00000 -0.00168 -0.00186 1.91875 A24 1.90368 -0.00010 0.00000 0.00412 0.00441 1.90809 A25 1.97899 0.00021 0.00000 0.00466 0.00457 1.98356 A26 1.87494 -0.00002 0.00000 -0.00934 -0.00930 1.86564 A27 1.92862 -0.00059 0.00000 -0.00849 -0.00849 1.92014 A28 1.90770 -0.00035 0.00000 -0.00119 -0.00096 1.90674 A29 1.91758 0.00040 0.00000 0.00418 0.00402 1.92161 A30 1.85103 0.00035 0.00000 0.01037 0.01032 1.86134 A31 1.88329 0.00013 0.00000 0.00055 0.00047 1.88376 A32 1.87097 0.00029 0.00000 -0.00578 -0.00724 1.86373 A33 1.54130 0.00035 0.00000 0.04089 0.04171 1.58300 A34 1.77421 -0.00122 0.00000 -0.06008 -0.05984 1.71437 A35 2.20340 -0.00030 0.00000 -0.00659 -0.00688 2.19651 A36 1.86565 0.00028 0.00000 -0.00056 -0.00092 1.86474 A37 2.09622 0.00025 0.00000 0.01657 0.01711 2.11333 A38 1.87803 0.00002 0.00000 0.01167 0.01035 1.88838 A39 1.57427 0.00043 0.00000 -0.04514 -0.04450 1.52977 A40 1.72888 -0.00067 0.00000 0.02910 0.02942 1.75831 A41 2.19425 -0.00019 0.00000 0.01406 0.01399 2.20824 A42 1.86792 0.00014 0.00000 0.00311 0.00309 1.87102 A43 2.10285 0.00012 0.00000 -0.01255 -0.01242 2.09042 A44 1.90315 -0.00025 0.00000 -0.00109 -0.00117 1.90197 A45 2.02808 0.00009 0.00000 -0.00141 -0.00140 2.02668 A46 2.35195 0.00015 0.00000 0.00251 0.00252 2.35447 A47 1.90448 -0.00029 0.00000 -0.00173 -0.00165 1.90284 A48 2.02447 0.00030 0.00000 0.00209 0.00202 2.02649 A49 2.35420 -0.00001 0.00000 -0.00027 -0.00034 2.35386 D1 -0.00197 0.00006 0.00000 0.00235 0.00239 0.00043 D2 -2.97517 0.00007 0.00000 0.01464 0.01488 -2.96029 D3 2.96838 0.00002 0.00000 0.00007 -0.00010 2.96828 D4 -0.00482 0.00004 0.00000 0.01236 0.01238 0.00756 D5 0.01647 0.00000 0.00000 0.00904 0.00902 0.02549 D6 -2.70911 -0.00035 0.00000 -0.00494 -0.00505 -2.71415 D7 1.76579 0.00062 0.00000 0.01673 0.01713 1.78292 D8 -2.95324 0.00003 0.00000 0.01139 0.01160 -2.94164 D9 0.60437 -0.00032 0.00000 -0.00258 -0.00247 0.60190 D10 -1.20391 0.00064 0.00000 0.01909 0.01971 -1.18420 D11 2.94974 0.00004 0.00000 -0.00298 -0.00312 2.94661 D12 -0.60564 0.00052 0.00000 -0.00804 -0.00811 -0.61375 D13 1.19273 -0.00051 0.00000 0.00606 0.00552 1.19825 D14 -0.02295 0.00005 0.00000 0.00948 0.00954 -0.01341 D15 2.70485 0.00053 0.00000 0.00442 0.00456 2.70941 D16 -1.77996 -0.00050 0.00000 0.01852 0.01819 -1.76177 D17 -2.73415 0.00021 0.00000 -0.00067 -0.00047 -2.73462 D18 1.53477 0.00025 0.00000 0.00170 0.00187 1.53664 D19 -0.56973 0.00019 0.00000 -0.00102 -0.00113 -0.57086 D20 0.80357 -0.00012 0.00000 -0.00900 -0.00905 0.79452 D21 -1.21070 -0.00009 0.00000 -0.00663 -0.00671 -1.21741 D22 2.96799 -0.00015 0.00000 -0.00935 -0.00971 2.95827 D23 -1.00850 0.00030 0.00000 0.00174 0.00135 -1.00715 D24 -3.02277 0.00034 0.00000 0.00411 0.00369 -3.01908 D25 1.15592 0.00027 0.00000 0.00138 0.00068 1.15661 D26 1.07112 -0.00031 0.00000 -0.08070 -0.08092 0.99020 D27 -1.16032 -0.00029 0.00000 -0.08054 -0.08077 -1.24109 D28 3.01192 -0.00043 0.00000 -0.06219 -0.06197 2.94995 D29 -3.09479 -0.00019 0.00000 -0.08754 -0.08775 3.10065 D30 0.95696 -0.00017 0.00000 -0.08737 -0.08759 0.86937 D31 -1.15399 -0.00030 0.00000 -0.06902 -0.06879 -1.22278 D32 -1.03529 -0.00048 0.00000 -0.08092 -0.08106 -1.11635 D33 3.01645 -0.00046 0.00000 -0.08075 -0.08090 2.93555 D34 0.90550 -0.00059 0.00000 -0.06240 -0.06210 0.84340 D35 0.58801 -0.00042 0.00000 0.00280 0.00295 0.59096 D36 -1.52174 -0.00009 0.00000 0.00785 0.00774 -1.51399 D37 2.74965 -0.00019 0.00000 0.00520 0.00506 2.75471 D38 -2.95094 0.00005 0.00000 0.00417 0.00448 -2.94646 D39 1.22250 0.00038 0.00000 0.00922 0.00927 1.23177 D40 -0.78930 0.00028 0.00000 0.00657 0.00659 -0.78272 D41 -1.13988 -0.00063 0.00000 -0.00401 -0.00343 -1.14331 D42 3.03356 -0.00030 0.00000 0.00104 0.00137 3.03492 D43 1.02175 -0.00040 0.00000 -0.00160 -0.00132 1.02044 D44 -1.00418 0.00006 0.00000 -0.07011 -0.06980 -1.07398 D45 1.22275 -0.00007 0.00000 -0.06325 -0.06296 1.15979 D46 -2.95878 0.00015 0.00000 -0.04242 -0.04289 -3.00167 D47 -3.11610 -0.00015 0.00000 -0.08552 -0.08521 3.08187 D48 -0.88918 -0.00028 0.00000 -0.07866 -0.07836 -0.96754 D49 1.21248 -0.00005 0.00000 -0.05783 -0.05830 1.15418 D50 1.10180 0.00017 0.00000 -0.07470 -0.07431 1.02749 D51 -2.95446 0.00004 0.00000 -0.06784 -0.06746 -3.02193 D52 -0.85281 0.00027 0.00000 -0.04701 -0.04740 -0.90020 D53 -0.01291 0.00018 0.00000 0.00298 0.00293 -0.00998 D54 2.07825 0.00005 0.00000 -0.00668 -0.00657 2.07168 D55 -2.18056 0.00049 0.00000 0.00750 0.00763 -2.17293 D56 2.15317 -0.00007 0.00000 0.00749 0.00730 2.16046 D57 -2.03885 -0.00020 0.00000 -0.00217 -0.00220 -2.04106 D58 -0.01448 0.00025 0.00000 0.01201 0.01200 -0.00249 D59 -2.09914 -0.00003 0.00000 0.00207 0.00191 -2.09722 D60 -0.00797 -0.00016 0.00000 -0.00758 -0.00759 -0.01556 D61 2.01640 0.00028 0.00000 0.00660 0.00661 2.02301 D62 -0.01661 -0.00006 0.00000 -0.01089 -0.01069 -0.02730 D63 3.12582 0.00020 0.00000 -0.02162 -0.02133 3.10450 D64 0.02294 -0.00022 0.00000 -0.00667 -0.00682 0.01612 D65 -3.11065 -0.00012 0.00000 -0.01564 -0.01589 -3.12654 D66 -0.03713 0.00000 0.00000 0.08130 0.08141 0.04428 D67 1.76847 0.00050 0.00000 0.03785 0.03747 1.80593 D68 -1.88119 0.00069 0.00000 0.04252 0.04245 -1.83874 D69 -1.79769 -0.00056 0.00000 0.03495 0.03533 -1.76236 D70 0.00791 -0.00006 0.00000 -0.00851 -0.00861 -0.00071 D71 2.64143 0.00013 0.00000 -0.00383 -0.00363 2.63780 D72 1.85413 -0.00113 0.00000 0.01080 0.01098 1.86512 D73 -2.62345 -0.00064 0.00000 -0.03266 -0.03296 -2.65641 D74 0.01007 -0.00045 0.00000 -0.02799 -0.02797 -0.01791 D75 1.93794 0.00034 0.00000 -0.00894 -0.00933 1.92861 D76 -1.21380 0.00022 0.00000 0.00244 0.00217 -1.21163 D77 -0.02067 0.00043 0.00000 0.02239 0.02240 0.00173 D78 3.11077 0.00030 0.00000 0.03378 0.03391 -3.13851 D79 -2.68957 0.00009 0.00000 0.00770 0.00752 -2.68205 D80 0.44187 -0.00003 0.00000 0.01909 0.01902 0.46090 D81 -1.94517 0.00053 0.00000 -0.00003 0.00065 -1.94452 D82 1.19536 0.00019 0.00000 0.01353 0.01413 1.20949 D83 0.00365 0.00033 0.00000 0.02498 0.02485 0.02850 D84 -3.13900 -0.00001 0.00000 0.03854 0.03833 -3.10068 D85 2.66914 0.00040 0.00000 0.03834 0.03825 2.70739 D86 -0.47352 0.00006 0.00000 0.05189 0.05173 -0.42179 Item Value Threshold Converged? Maximum Force 0.001679 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.188812 0.001800 NO RMS Displacement 0.045733 0.001200 NO Predicted change in Energy=-2.951962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042819 1.455033 5.706924 2 1 0 -0.991336 1.841472 5.306720 3 6 0 0.979269 2.335911 6.063269 4 1 0 0.844974 3.421096 5.947548 5 6 0 0.239658 0.088784 5.669690 6 1 0 -0.479612 -0.611793 5.214928 7 6 0 2.231122 1.799044 6.353807 8 1 0 3.117308 2.445296 6.462100 9 6 0 1.199917 -0.491383 6.648392 10 1 0 1.639166 -1.447516 6.253294 11 1 0 0.612000 -0.774431 7.566649 12 6 0 2.314720 0.469312 7.040025 13 1 0 2.261318 0.668439 8.147029 14 1 0 3.316276 -0.001530 6.845597 15 8 0 3.548414 -0.940992 4.300134 16 6 0 2.575176 1.209516 4.300355 17 6 0 1.563812 0.285261 3.967188 18 1 0 2.611737 2.256749 3.991779 19 1 0 0.678539 0.481757 3.358318 20 6 0 2.189126 -1.061222 3.946056 21 6 0 3.823137 0.426189 4.509937 22 8 0 1.798277 -2.188882 3.689595 23 8 0 4.973317 0.703025 4.810481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099629 0.000000 3 C 1.395561 2.167976 0.000000 4 H 2.170595 2.505575 1.099570 0.000000 5 C 1.395641 2.172328 2.398230 3.398223 0.000000 6 H 2.169013 2.507748 3.396613 4.307605 1.102255 7 C 2.389060 3.388573 1.392759 2.171983 2.712736 8 H 3.396662 4.310506 2.177669 2.525956 3.802884 9 C 2.493850 3.470431 2.895626 3.990572 1.488808 10 H 3.398880 4.316595 3.845244 4.942430 2.158573 11 H 2.976218 3.810632 3.474085 4.503134 2.117129 12 C 2.882151 3.977082 2.494329 3.473714 2.515652 13 H 3.447012 4.474721 2.960772 3.797482 3.249665 14 H 3.834275 4.931563 3.396656 4.316039 3.294919 15 O 4.540589 5.418916 4.521863 5.389840 3.726123 16 C 2.982048 3.759275 2.631265 3.255447 2.930147 17 C 2.641271 3.277945 2.990052 3.777832 2.165757 18 H 3.260543 3.857934 2.638615 2.881352 3.625220 19 H 2.642645 2.904062 3.293188 3.920654 2.385264 20 C 3.796548 4.515793 4.181730 5.089587 2.844971 21 C 4.175753 5.081047 3.761312 4.461575 3.781559 22 O 4.553830 5.161472 5.174829 6.122009 3.396739 23 O 5.150801 6.092570 4.493130 5.071888 4.850058 6 7 8 9 10 6 H 0.000000 7 C 3.802271 0.000000 8 H 4.882526 1.102131 0.000000 9 C 2.211365 2.529075 3.512147 0.000000 10 H 2.503170 3.301616 4.169231 1.123936 0.000000 11 H 2.597818 3.273426 4.226492 1.126480 1.798059 12 C 3.508284 1.498690 2.209673 1.522858 2.179346 13 H 4.212946 2.120100 2.594017 2.172021 2.906987 14 H 4.176154 2.159046 2.484676 2.181243 2.292247 15 O 4.143696 3.668872 4.040655 3.351403 2.777882 16 C 3.672239 2.163927 2.548372 3.208999 3.427813 17 C 2.556785 2.903927 3.647421 2.815041 2.869578 18 H 4.391021 2.435885 2.528564 4.074686 4.447688 19 H 2.446256 3.621977 4.408689 3.470364 3.609126 20 C 2.989012 3.739004 4.414484 2.933577 2.403129 21 C 4.481972 2.796265 2.895846 3.506596 3.364490 22 O 3.162693 4.815489 5.558977 3.463238 2.673480 23 O 5.623768 3.332078 3.034489 4.363838 4.221741 11 12 13 14 15 11 H 0.000000 12 C 2.173358 0.000000 13 H 2.266929 1.126039 0.000000 14 H 2.903515 1.123658 1.804306 0.000000 15 O 4.395497 3.319331 4.364113 2.723207 0.000000 16 C 4.296369 2.849830 3.897201 2.914467 2.360482 17 C 3.871049 3.168606 4.254928 3.382102 2.356522 18 H 5.095753 3.546118 4.462245 3.706815 3.346341 19 H 4.392322 4.028922 5.046959 4.399129 3.338775 20 C 3.959580 3.454121 4.543690 3.286450 1.409784 21 C 4.593079 2.945934 3.965653 2.427995 1.410203 22 O 4.294121 4.307910 5.314830 4.129065 2.234495 23 O 5.366603 3.477589 4.299848 2.717330 2.234635 16 17 18 19 20 16 C 0.000000 17 C 1.410001 0.000000 18 H 1.092362 2.232827 0.000000 19 H 2.239263 1.092265 2.699838 0.000000 20 C 2.330410 1.484750 3.345090 2.237878 0.000000 21 C 1.488265 2.327871 2.255422 3.349300 2.280426 22 O 3.539167 2.500683 4.529533 2.914768 1.220718 23 O 2.503566 3.537003 2.943024 4.539037 3.407568 21 22 23 21 C 0.000000 22 O 3.407582 0.000000 23 O 1.220606 4.438513 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.322276 0.646484 -0.675107 2 1 0 2.943105 1.167815 -1.418053 3 6 0 2.292144 -0.748319 -0.640366 4 1 0 2.887731 -1.336316 -1.353520 5 6 0 1.399618 1.351074 0.099535 6 1 0 1.270099 2.435936 -0.046294 7 6 0 1.332310 -1.360101 0.162266 8 1 0 1.137965 -2.442794 0.093712 9 6 0 0.977355 0.805760 1.418958 10 1 0 -0.025497 1.217710 1.715301 11 1 0 1.709196 1.184062 2.187238 12 6 0 0.946018 -0.716241 1.459299 13 1 0 1.674626 -1.082079 2.235994 14 1 0 -0.070598 -1.073231 1.778137 15 8 0 -2.070723 0.006133 0.278026 16 6 0 -0.297532 -0.711641 -1.104895 17 6 0 -0.284904 0.698268 -1.094924 18 1 0 0.061850 -1.348937 -1.916037 19 1 0 0.083444 1.350686 -1.889729 20 6 0 -1.416926 1.141496 -0.242541 21 6 0 -1.426777 -1.138896 -0.234728 22 8 0 -1.883062 2.223611 0.076671 23 8 0 -1.887892 -2.214764 0.111336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201260 0.8829156 0.6762804 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7198090739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.013550 0.003818 0.004507 Ang= 1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501359948184E-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 -0.001351918 -0.000432158 -0.000456481 2 1 -0.000266659 -0.000086142 0.000228917 3 6 -0.000901503 0.000766160 -0.001499025 4 1 -0.000189523 0.000061401 0.000298802 5 6 0.000733164 0.001238364 -0.000029470 6 1 0.000306629 -0.000543039 0.000555573 7 6 0.002677332 -0.006355677 0.003411475 8 1 -0.000496550 0.000355091 0.000043105 9 6 0.000462707 0.000661310 0.001107321 10 1 -0.000284676 0.000074864 -0.000335744 11 1 0.000303717 0.000302601 0.000148558 12 6 -0.000370708 0.004769151 -0.002504294 13 1 0.000183266 -0.000401426 -0.000246094 14 1 -0.000234877 -0.000049032 0.000074498 15 8 0.000751493 0.000153032 0.000027339 16 6 -0.000720475 -0.000976492 0.002799439 17 6 -0.003600417 0.001129824 -0.001846748 18 1 0.000597828 -0.000113422 0.000212338 19 1 0.000495688 0.001287762 -0.001660619 20 6 0.001522904 -0.001711731 0.000159721 21 6 0.000506398 -0.000139349 -0.000787835 22 8 0.000097531 0.000068820 0.000406517 23 8 -0.000221349 -0.000059914 -0.000107292 ------------------------------------------------------------------- Cartesian Forces: Max 0.006355677 RMS 0.001420705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005164820 RMS 0.000614161 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 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10407 0.00145 0.00442 0.00714 0.01052 Eigenvalues --- 0.01093 0.01322 0.01567 0.01821 0.02003 Eigenvalues --- 0.02141 0.02543 0.02860 0.03039 0.03167 Eigenvalues --- 0.03274 0.03469 0.03578 0.03775 0.03995 Eigenvalues --- 0.04051 0.04180 0.04463 0.04683 0.06057 Eigenvalues --- 0.06378 0.06624 0.07308 0.07514 0.08273 Eigenvalues --- 0.09322 0.09968 0.10470 0.10689 0.11601 Eigenvalues --- 0.12461 0.13786 0.15338 0.17481 0.21737 Eigenvalues --- 0.23917 0.28111 0.29486 0.31173 0.32479 Eigenvalues --- 0.36421 0.38537 0.39197 0.39933 0.40072 Eigenvalues --- 0.40328 0.40492 0.40727 0.40828 0.41060 Eigenvalues --- 0.43779 0.44266 0.47107 0.50561 0.70321 Eigenvalues --- 0.73179 0.94832 0.96144 Eigenvectors required to have negative eigenvalues: R11 R8 R2 D73 R3 1 0.61610 0.57163 0.13529 -0.13505 -0.12971 D15 D6 R19 R5 D85 1 0.12177 -0.11977 -0.11834 -0.11758 0.11705 RFO step: Lambda0=1.061083777D-06 Lambda=-5.55989445D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01076187 RMS(Int)= 0.00008710 Iteration 2 RMS(Cart)= 0.00010560 RMS(Int)= 0.00003879 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07800 0.00012 0.00000 -0.00017 -0.00017 2.07783 R2 2.63723 0.00024 0.00000 0.00214 0.00214 2.63937 R3 2.63738 -0.00058 0.00000 -0.00405 -0.00405 2.63333 R4 2.07789 0.00005 0.00000 -0.00010 -0.00010 2.07779 R5 2.63193 0.00217 0.00000 0.00417 0.00417 2.63610 R6 2.08296 -0.00008 0.00000 0.00003 0.00003 2.08299 R7 2.81344 0.00013 0.00000 0.00180 0.00178 2.81522 R8 4.09269 0.00078 0.00000 0.01418 0.01420 4.10688 R9 2.08273 -0.00019 0.00000 0.00057 0.00057 2.08329 R10 2.83211 -0.00516 0.00000 -0.02511 -0.02513 2.80698 R11 4.08923 -0.00041 0.00000 0.01077 0.01079 4.10002 R12 2.12393 -0.00006 0.00000 0.00007 0.00007 2.12400 R13 2.12874 -0.00011 0.00000 -0.00039 -0.00039 2.12835 R14 2.87779 -0.00059 0.00000 -0.00075 -0.00080 2.87699 R15 2.12790 -0.00032 0.00000 0.00062 0.00062 2.12853 R16 2.12341 -0.00020 0.00000 0.00055 0.00055 2.12396 R17 2.66411 0.00028 0.00000 0.00067 0.00064 2.66475 R18 2.66490 -0.00042 0.00000 -0.00214 -0.00215 2.66275 R19 2.66452 0.00051 0.00000 0.00136 0.00143 2.66595 R20 2.06426 -0.00015 0.00000 0.00074 0.00074 2.06500 R21 2.81241 0.00041 0.00000 -0.00001 0.00001 2.81242 R22 2.06408 0.00076 0.00000 0.00069 0.00069 2.06477 R23 2.80577 0.00247 0.00000 0.00870 0.00869 2.81446 R24 2.30682 -0.00018 0.00000 -0.00066 -0.00066 2.30617 R25 2.30661 -0.00025 0.00000 -0.00013 -0.00013 2.30649 A1 2.09769 0.00062 0.00000 0.00404 0.00404 2.10173 A2 2.10470 0.00025 0.00000 0.00388 0.00388 2.10859 A3 2.06745 -0.00084 0.00000 -0.00678 -0.00680 2.06065 A4 2.10206 -0.00012 0.00000 -0.00099 -0.00100 2.10105 A5 2.05810 0.00004 0.00000 0.00253 0.00251 2.06061 A6 2.10849 0.00015 0.00000 -0.00004 -0.00006 2.10843 A7 2.09570 -0.00004 0.00000 0.00854 0.00854 2.10425 A8 2.08804 -0.00013 0.00000 0.00072 0.00073 2.08877 A9 1.62674 0.00063 0.00000 0.00080 0.00073 1.62747 A10 2.03132 0.00006 0.00000 -0.01019 -0.01021 2.02111 A11 1.70349 -0.00004 0.00000 -0.00377 -0.00373 1.69976 A12 1.72922 -0.00035 0.00000 0.00587 0.00589 1.73512 A13 2.11436 -0.00030 0.00000 -0.01257 -0.01258 2.10178 A14 2.08021 0.00040 0.00000 0.00698 0.00700 2.08721 A15 1.62079 -0.00038 0.00000 -0.00507 -0.00506 1.61573 A16 2.01575 -0.00007 0.00000 0.00736 0.00734 2.02310 A17 1.69627 0.00006 0.00000 0.00396 0.00397 1.70024 A18 1.75576 0.00026 0.00000 -0.00389 -0.00390 1.75186 A19 1.93102 -0.00044 0.00000 -0.00676 -0.00676 1.92426 A20 1.87251 0.00017 0.00000 0.00146 0.00148 1.87399 A21 1.97728 0.00031 0.00000 0.00277 0.00276 1.98004 A22 1.85122 0.00016 0.00000 0.00384 0.00384 1.85507 A23 1.91875 0.00012 0.00000 0.00410 0.00410 1.92284 A24 1.90809 -0.00033 0.00000 -0.00545 -0.00543 1.90267 A25 1.98356 0.00036 0.00000 -0.00180 -0.00182 1.98174 A26 1.86564 0.00019 0.00000 0.00513 0.00513 1.87077 A27 1.92014 -0.00012 0.00000 0.00679 0.00680 1.92694 A28 1.90674 -0.00036 0.00000 -0.00156 -0.00152 1.90522 A29 1.92161 -0.00005 0.00000 -0.00279 -0.00282 1.91879 A30 1.86134 -0.00003 0.00000 -0.00594 -0.00596 1.85538 A31 1.88376 -0.00012 0.00000 -0.00035 -0.00040 1.88336 A32 1.86373 0.00067 0.00000 0.01269 0.01265 1.87638 A33 1.58300 -0.00014 0.00000 -0.01272 -0.01265 1.57035 A34 1.71437 -0.00016 0.00000 0.01427 0.01413 1.72850 A35 2.19651 -0.00005 0.00000 -0.00102 -0.00104 2.19547 A36 1.86474 0.00033 0.00000 0.00447 0.00434 1.86908 A37 2.11333 -0.00048 0.00000 -0.00974 -0.00968 2.10365 A38 1.88838 -0.00108 0.00000 -0.01654 -0.01655 1.87182 A39 1.52977 0.00078 0.00000 0.02513 0.02508 1.55485 A40 1.75831 0.00062 0.00000 -0.00290 -0.00302 1.75529 A41 2.20824 0.00020 0.00000 -0.00837 -0.00829 2.19995 A42 1.87102 -0.00094 0.00000 -0.00634 -0.00641 1.86461 A43 2.09042 0.00063 0.00000 0.01161 0.01154 2.10197 A44 1.90197 0.00021 0.00000 0.00252 0.00248 1.90445 A45 2.02668 -0.00027 0.00000 -0.00090 -0.00089 2.02580 A46 2.35447 0.00006 0.00000 -0.00156 -0.00154 2.35293 A47 1.90284 0.00053 0.00000 0.00027 0.00027 1.90311 A48 2.02649 -0.00027 0.00000 0.00061 0.00060 2.02709 A49 2.35386 -0.00025 0.00000 -0.00087 -0.00087 2.35298 D1 0.00043 -0.00018 0.00000 -0.00246 -0.00244 -0.00202 D2 -2.96029 -0.00060 0.00000 -0.01164 -0.01162 -2.97192 D3 2.96828 0.00008 0.00000 0.00532 0.00533 2.97360 D4 0.00756 -0.00035 0.00000 -0.00387 -0.00386 0.00371 D5 0.02549 -0.00029 0.00000 0.00033 0.00033 0.02582 D6 -2.71415 -0.00002 0.00000 0.00526 0.00527 -2.70888 D7 1.78292 0.00004 0.00000 -0.00218 -0.00217 1.78076 D8 -2.94164 -0.00058 0.00000 -0.00749 -0.00748 -2.94912 D9 0.60190 -0.00031 0.00000 -0.00256 -0.00254 0.59937 D10 -1.18420 -0.00025 0.00000 -0.01000 -0.00998 -1.19418 D11 2.94661 0.00007 0.00000 -0.00140 -0.00134 2.94527 D12 -0.61375 0.00012 0.00000 0.00527 0.00528 -0.60847 D13 1.19825 0.00028 0.00000 -0.00091 -0.00095 1.19730 D14 -0.01341 -0.00033 0.00000 -0.01052 -0.01046 -0.02387 D15 2.70941 -0.00027 0.00000 -0.00385 -0.00384 2.70557 D16 -1.76177 -0.00012 0.00000 -0.01003 -0.01007 -1.77184 D17 -2.73462 -0.00038 0.00000 -0.00444 -0.00443 -2.73905 D18 1.53664 -0.00043 0.00000 -0.00631 -0.00629 1.53034 D19 -0.57086 -0.00033 0.00000 -0.00220 -0.00221 -0.57308 D20 0.79452 -0.00009 0.00000 -0.00379 -0.00379 0.79073 D21 -1.21741 -0.00014 0.00000 -0.00565 -0.00565 -1.22307 D22 2.95827 -0.00004 0.00000 -0.00155 -0.00157 2.95670 D23 -1.00715 0.00012 0.00000 0.00020 0.00018 -1.00697 D24 -3.01908 0.00007 0.00000 -0.00166 -0.00169 -3.02077 D25 1.15661 0.00017 0.00000 0.00244 0.00239 1.15900 D26 0.99020 0.00089 0.00000 0.01966 0.01959 1.00979 D27 -1.24109 0.00059 0.00000 0.02234 0.02238 -1.21871 D28 2.94995 -0.00025 0.00000 0.00577 0.00578 2.95573 D29 3.10065 0.00097 0.00000 0.02797 0.02789 3.12855 D30 0.86937 0.00067 0.00000 0.03065 0.03068 0.90005 D31 -1.22278 -0.00017 0.00000 0.01408 0.01408 -1.20870 D32 -1.11635 0.00094 0.00000 0.01781 0.01772 -1.09863 D33 2.93555 0.00064 0.00000 0.02049 0.02051 2.95606 D34 0.84340 -0.00020 0.00000 0.00392 0.00391 0.84731 D35 0.59096 -0.00027 0.00000 -0.00792 -0.00790 0.58306 D36 -1.51399 -0.00016 0.00000 -0.00840 -0.00841 -1.52240 D37 2.75471 -0.00017 0.00000 -0.00766 -0.00768 2.74702 D38 -2.94646 -0.00028 0.00000 -0.00631 -0.00624 -2.95270 D39 1.23177 -0.00017 0.00000 -0.00678 -0.00675 1.22502 D40 -0.78272 -0.00018 0.00000 -0.00605 -0.00603 -0.78874 D41 -1.14331 -0.00009 0.00000 -0.00159 -0.00153 -1.14484 D42 3.03492 0.00001 0.00000 -0.00207 -0.00204 3.03289 D43 1.02044 0.00001 0.00000 -0.00133 -0.00131 1.01912 D44 -1.07398 -0.00001 0.00000 0.01146 0.01155 -1.06243 D45 1.15979 0.00004 0.00000 0.00856 0.00855 1.16835 D46 -3.00167 -0.00049 0.00000 -0.00211 -0.00218 -3.00385 D47 3.08187 0.00035 0.00000 0.02461 0.02472 3.10659 D48 -0.96754 0.00041 0.00000 0.02171 0.02172 -0.94582 D49 1.15418 -0.00012 0.00000 0.01104 0.01099 1.16517 D50 1.02749 0.00035 0.00000 0.01676 0.01688 1.04437 D51 -3.02193 0.00041 0.00000 0.01386 0.01389 -3.00804 D52 -0.90020 -0.00013 0.00000 0.00319 0.00316 -0.89704 D53 -0.00998 0.00007 0.00000 0.00463 0.00463 -0.00534 D54 2.07168 0.00029 0.00000 0.00889 0.00890 2.08058 D55 -2.17293 0.00000 0.00000 -0.00082 -0.00080 -2.17373 D56 2.16046 -0.00019 0.00000 0.00094 0.00093 2.16140 D57 -2.04106 0.00003 0.00000 0.00520 0.00520 -2.03586 D58 -0.00249 -0.00025 0.00000 -0.00451 -0.00450 -0.00699 D59 -2.09722 -0.00012 0.00000 0.00476 0.00476 -2.09247 D60 -0.01556 0.00010 0.00000 0.00902 0.00902 -0.00654 D61 2.02301 -0.00019 0.00000 -0.00069 -0.00068 2.02233 D62 -0.02730 0.00021 0.00000 0.01171 0.01173 -0.01556 D63 3.10450 0.00019 0.00000 0.01729 0.01731 3.12181 D64 0.01612 0.00016 0.00000 0.00203 0.00202 0.01814 D65 -3.12654 0.00009 0.00000 0.00526 0.00523 -3.12131 D66 0.04428 0.00021 0.00000 -0.01378 -0.01373 0.03055 D67 1.80593 0.00047 0.00000 0.00220 0.00219 1.80812 D68 -1.83874 0.00038 0.00000 -0.00052 -0.00056 -1.83931 D69 -1.76236 -0.00013 0.00000 -0.00678 -0.00675 -1.76911 D70 -0.00071 0.00012 0.00000 0.00920 0.00917 0.00846 D71 2.63780 0.00004 0.00000 0.00647 0.00642 2.64422 D72 1.86512 0.00042 0.00000 0.00881 0.00887 1.87399 D73 -2.65641 0.00068 0.00000 0.02479 0.02479 -2.63162 D74 -0.01791 0.00060 0.00000 0.02207 0.02204 0.00414 D75 1.92861 0.00028 0.00000 0.00471 0.00474 1.93335 D76 -1.21163 0.00037 0.00000 0.00062 0.00068 -1.21096 D77 0.00173 -0.00047 0.00000 -0.01554 -0.01560 -0.01387 D78 -3.13851 -0.00039 0.00000 -0.01964 -0.01967 3.12501 D79 -2.68205 -0.00008 0.00000 -0.00352 -0.00359 -2.68564 D80 0.46090 0.00001 0.00000 -0.00762 -0.00766 0.45324 D81 -1.94452 0.00072 0.00000 -0.00012 -0.00012 -1.94464 D82 1.20949 0.00074 0.00000 -0.00720 -0.00720 1.20230 D83 0.02850 -0.00052 0.00000 -0.02166 -0.02163 0.00687 D84 -3.10068 -0.00050 0.00000 -0.02875 -0.02870 -3.12938 D85 2.70739 -0.00070 0.00000 -0.03053 -0.03059 2.67680 D86 -0.42179 -0.00068 0.00000 -0.03762 -0.03766 -0.45944 Item Value Threshold Converged? Maximum Force 0.005165 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.051502 0.001800 NO RMS Displacement 0.010727 0.001200 NO Predicted change in Energy=-2.821990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047811 1.452796 5.702904 2 1 0 -0.998271 1.836449 5.304884 3 6 0 0.974542 2.333270 6.063888 4 1 0 0.839149 3.418628 5.951613 5 6 0 0.241708 0.090105 5.669946 6 1 0 -0.468891 -0.623203 5.221352 7 6 0 2.226410 1.796968 6.365771 8 1 0 3.104259 2.455000 6.474068 9 6 0 1.203089 -0.483693 6.652725 10 1 0 1.640440 -1.440159 6.256228 11 1 0 0.616946 -0.762126 7.573271 12 6 0 2.315243 0.479060 7.045188 13 1 0 2.263222 0.671893 8.153707 14 1 0 3.316774 0.006225 6.853802 15 8 0 3.548652 -0.949029 4.282709 16 6 0 2.575463 1.200595 4.309117 17 6 0 1.561472 0.286113 3.954457 18 1 0 2.620653 2.251377 4.012602 19 1 0 0.690435 0.501794 3.331064 20 6 0 2.186993 -1.065371 3.935144 21 6 0 3.824747 0.415160 4.502318 22 8 0 1.790582 -2.193186 3.689798 23 8 0 4.977688 0.690472 4.793261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099539 0.000000 3 C 1.396692 2.171384 0.000000 4 H 2.170956 2.509515 1.099517 0.000000 5 C 1.393497 2.172679 2.392493 3.393425 0.000000 6 H 2.172320 2.517361 3.396189 4.310528 1.102269 7 C 2.393727 3.394939 1.394966 2.173891 2.708615 8 H 3.396270 4.310493 2.172271 2.516399 3.799149 9 C 2.493371 3.470695 2.886910 3.981473 1.489750 10 H 3.394930 4.313237 3.836559 4.933829 2.154504 11 H 2.974232 3.808819 3.462311 4.489750 2.118903 12 C 2.886852 3.981274 2.489685 3.466385 2.518358 13 H 3.457906 4.484342 2.964493 3.797598 3.254852 14 H 3.838953 4.936444 3.394872 4.312431 3.296146 15 O 4.551951 5.429386 4.535651 5.403987 3.733645 16 C 2.981243 3.763965 2.631563 3.260713 2.920865 17 C 2.647265 3.283212 2.997506 3.784579 2.173269 18 H 3.258151 3.865070 2.631380 2.880277 3.616249 19 H 2.659894 2.920445 3.302022 3.923941 2.416859 20 C 3.802695 4.521355 4.189552 5.097948 2.851104 21 C 4.185069 5.091726 3.773767 4.476055 3.782483 22 O 4.552523 5.159860 5.176005 6.124826 3.396088 23 O 5.163742 6.106317 4.509819 5.090395 4.853712 6 7 8 9 10 6 H 0.000000 7 C 3.798891 0.000000 8 H 4.879758 1.102430 0.000000 9 C 2.205405 2.516137 3.504609 0.000000 10 H 2.487502 3.291558 4.166832 1.123972 0.000000 11 H 2.594199 3.255364 4.212467 1.126274 1.800520 12 C 3.506105 1.485390 2.202967 1.522435 2.182022 13 H 4.211938 2.112786 2.589981 2.170762 2.906725 14 H 4.170412 2.152633 2.487139 2.179017 2.293298 15 O 4.138583 3.691608 4.072708 3.366776 2.788774 16 C 3.664219 2.169636 2.557376 3.195737 3.411611 17 C 2.560128 2.922202 3.665066 2.828727 2.878264 18 H 4.389712 2.428851 2.516774 4.057136 4.429685 19 H 2.486532 3.639525 4.418149 3.502490 3.637344 20 C 2.983884 3.755327 4.436274 2.948163 2.413838 21 C 4.475549 2.817184 2.927089 3.507889 3.360001 22 O 3.148924 4.824117 5.575262 3.470800 2.678834 23 O 5.619096 3.356583 3.073827 4.368509 4.221029 11 12 13 14 15 11 H 0.000000 12 C 2.168785 0.000000 13 H 2.259102 1.126368 0.000000 14 H 2.897770 1.123951 1.800789 0.000000 15 O 4.411081 3.345449 4.389117 2.752598 0.000000 16 C 4.282845 2.841551 3.893314 2.907143 2.359804 17 C 3.884167 3.187165 4.274925 3.400827 2.362670 18 H 5.076850 3.525757 4.446490 3.687507 3.343163 19 H 4.427100 4.054040 5.075478 4.421869 3.343639 20 C 3.974037 3.474779 4.562912 3.308063 1.410125 21 C 4.594208 2.957850 3.979562 2.440234 1.409067 22 O 4.301943 4.321436 5.325274 4.144585 2.233894 23 O 5.371645 3.493492 4.319869 2.733617 2.234003 16 17 18 19 20 16 C 0.000000 17 C 1.410758 0.000000 18 H 1.092752 2.233273 0.000000 19 H 2.235675 1.092631 2.692820 0.000000 20 C 2.329241 1.489348 3.345875 2.249579 0.000000 21 C 1.488269 2.332214 2.249746 3.347126 2.279451 22 O 3.537986 2.503888 4.532920 2.932905 1.220370 23 O 2.503060 3.540852 2.932826 4.533670 3.406953 21 22 23 21 C 0.000000 22 O 3.406096 0.000000 23 O 1.220540 4.437427 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.319824 0.661804 -0.681389 2 1 0 2.937253 1.191891 -1.420831 3 6 0 2.297153 -0.734342 -0.649595 4 1 0 2.895279 -1.316656 -1.365203 5 6 0 1.396545 1.350548 0.102843 6 1 0 1.253360 2.436185 -0.023210 7 6 0 1.348616 -1.356999 0.161889 8 1 0 1.169821 -2.441762 0.080201 9 6 0 0.985426 0.791012 1.420892 10 1 0 -0.017661 1.199591 1.721212 11 1 0 1.720813 1.163341 2.188402 12 6 0 0.963228 -0.730931 1.452585 13 1 0 1.692340 -1.095198 2.230023 14 1 0 -0.050390 -1.092808 1.776452 15 8 0 -2.081278 0.003412 0.276255 16 6 0 -0.296397 -0.706632 -1.094407 17 6 0 -0.293693 0.704110 -1.100614 18 1 0 0.065331 -1.349955 -1.900257 19 1 0 0.062441 1.342836 -1.912428 20 6 0 -1.426366 1.141399 -0.238068 21 6 0 -1.431931 -1.138043 -0.234527 22 8 0 -1.885971 2.221437 0.095974 23 8 0 -1.895630 -2.215976 0.101269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209709 0.8780717 0.6736714 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3736009588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002726 -0.001314 -0.000998 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503578979651E-01 A.U. after 14 cycles NFock= 13 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 -0.000266466 0.000494041 -0.000060328 2 1 0.000073931 -0.000001666 -0.000036630 3 6 0.000188345 0.000289456 -0.000562790 4 1 0.000059068 -0.000018833 0.000035215 5 6 0.000213677 -0.001501850 -0.000017050 6 1 -0.000074754 0.000120086 0.000024116 7 6 -0.000475276 0.003446902 -0.001264559 8 1 0.000047521 0.000092244 -0.000051336 9 6 -0.000146983 -0.000002580 0.000367538 10 1 0.000093456 0.000129512 0.000070096 11 1 -0.000094856 -0.000104616 -0.000128388 12 6 0.000464419 -0.003090202 0.001021000 13 1 0.000048478 -0.000254401 0.000152401 14 1 0.000173652 0.000047802 -0.000257545 15 8 -0.000562439 -0.000073349 -0.000123995 16 6 -0.000525598 -0.000363924 -0.000268006 17 6 0.001206351 0.000233167 0.000572158 18 1 0.000216021 -0.000085118 0.000160939 19 1 0.000171418 -0.000049442 0.000010357 20 6 -0.000376808 0.000694376 0.000070877 21 6 -0.000337443 0.000207841 0.000206599 22 8 -0.000060314 -0.000198918 0.000012298 23 8 -0.000035400 -0.000010529 0.000067034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003446902 RMS 0.000677515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003249274 RMS 0.000329211 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 11 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10404 0.00001 0.00380 0.00731 0.00815 Eigenvalues --- 0.01092 0.01335 0.01575 0.01814 0.02043 Eigenvalues --- 0.02148 0.02534 0.02826 0.03083 0.03161 Eigenvalues --- 0.03339 0.03479 0.03575 0.03790 0.04017 Eigenvalues --- 0.04071 0.04303 0.04506 0.04727 0.06052 Eigenvalues --- 0.06387 0.06677 0.07258 0.07702 0.08260 Eigenvalues --- 0.09543 0.09988 0.10490 0.10711 0.11732 Eigenvalues --- 0.12463 0.13761 0.15405 0.17567 0.21756 Eigenvalues --- 0.24141 0.28822 0.29745 0.31256 0.32486 Eigenvalues --- 0.36514 0.38549 0.39269 0.39934 0.40072 Eigenvalues --- 0.40328 0.40501 0.40782 0.40828 0.41061 Eigenvalues --- 0.43845 0.44289 0.47106 0.50781 0.70456 Eigenvalues --- 0.73179 0.94834 0.96145 Eigenvectors required to have negative eigenvalues: R11 R8 D73 R2 R3 1 0.61363 0.57064 -0.13764 0.13475 -0.12955 D85 D15 D6 R19 R5 1 0.12275 0.12241 -0.12178 -0.11797 -0.11645 RFO step: Lambda0=7.462700174D-07 Lambda=-7.05510008D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10613676 RMS(Int)= 0.00479606 Iteration 2 RMS(Cart)= 0.00608188 RMS(Int)= 0.00182237 Iteration 3 RMS(Cart)= 0.00001529 RMS(Int)= 0.00182235 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00182235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07783 -0.00005 0.00000 -0.00105 -0.00105 2.07678 R2 2.63937 0.00037 0.00000 0.00602 0.00552 2.64488 R3 2.63333 0.00095 0.00000 0.00080 0.00054 2.63387 R4 2.07779 -0.00003 0.00000 0.00049 0.00049 2.07828 R5 2.63610 -0.00008 0.00000 -0.02239 -0.02262 2.61349 R6 2.08299 -0.00004 0.00000 -0.00065 -0.00065 2.08234 R7 2.81522 0.00021 0.00000 -0.00095 -0.00058 2.81464 R8 4.10688 -0.00021 0.00000 -0.02273 -0.02299 4.08389 R9 2.08329 0.00009 0.00000 -0.00498 -0.00498 2.07832 R10 2.80698 0.00325 0.00000 0.05937 0.06001 2.86699 R11 4.10002 -0.00044 0.00000 0.10824 0.10804 4.20806 R12 2.12400 -0.00010 0.00000 -0.00056 -0.00056 2.12344 R13 2.12835 -0.00003 0.00000 0.00032 0.00032 2.12867 R14 2.87699 -0.00003 0.00000 -0.00249 -0.00122 2.87576 R15 2.12853 0.00010 0.00000 -0.00157 -0.00157 2.12695 R16 2.12396 0.00018 0.00000 0.00042 0.00042 2.12438 R17 2.66475 -0.00045 0.00000 -0.00276 -0.00255 2.66220 R18 2.66275 0.00014 0.00000 0.00918 0.00916 2.67191 R19 2.66595 -0.00066 0.00000 -0.00896 -0.00982 2.65613 R20 2.06500 -0.00012 0.00000 -0.00209 -0.00209 2.06291 R21 2.81242 -0.00042 0.00000 -0.00731 -0.00752 2.80491 R22 2.06477 -0.00015 0.00000 0.00140 0.00140 2.06618 R23 2.81446 -0.00086 0.00000 -0.01567 -0.01554 2.79892 R24 2.30617 0.00020 0.00000 0.00140 0.00140 2.30756 R25 2.30649 -0.00002 0.00000 -0.00103 -0.00103 2.30545 A1 2.10173 -0.00017 0.00000 -0.00650 -0.00660 2.09513 A2 2.10859 -0.00009 0.00000 0.00717 0.00737 2.11596 A3 2.06065 0.00024 0.00000 0.00213 0.00169 2.06234 A4 2.10105 0.00019 0.00000 -0.00268 -0.00292 2.09813 A5 2.06061 -0.00021 0.00000 0.01066 0.01013 2.07075 A6 2.10843 0.00002 0.00000 -0.00231 -0.00235 2.10608 A7 2.10425 -0.00013 0.00000 0.01224 0.01077 2.11502 A8 2.08877 0.00031 0.00000 -0.00226 -0.00095 2.08782 A9 1.62747 -0.00033 0.00000 -0.05257 -0.05289 1.57458 A10 2.02111 -0.00012 0.00000 -0.00960 -0.00909 2.01203 A11 1.69976 0.00019 0.00000 -0.02034 -0.01738 1.68238 A12 1.73512 0.00000 0.00000 0.07453 0.07127 1.80639 A13 2.10178 0.00001 0.00000 0.00349 0.00265 2.10443 A14 2.08721 0.00006 0.00000 0.00378 0.00400 2.09120 A15 1.61573 0.00010 0.00000 0.01522 0.01383 1.62955 A16 2.02310 0.00003 0.00000 0.00689 0.00709 2.03019 A17 1.70024 0.00014 0.00000 0.01227 0.01496 1.71520 A18 1.75186 -0.00051 0.00000 -0.06402 -0.06621 1.68565 A19 1.92426 -0.00005 0.00000 0.00425 0.00490 1.92916 A20 1.87399 0.00001 0.00000 -0.01312 -0.01265 1.86133 A21 1.98004 0.00005 0.00000 0.00191 0.00013 1.98016 A22 1.85507 -0.00001 0.00000 0.00331 0.00304 1.85811 A23 1.92284 -0.00009 0.00000 -0.00090 -0.00128 1.92156 A24 1.90267 0.00008 0.00000 0.00439 0.00582 1.90849 A25 1.98174 -0.00025 0.00000 0.00012 -0.00104 1.98070 A26 1.87077 0.00022 0.00000 0.00316 0.00352 1.87429 A27 1.92694 -0.00003 0.00000 -0.01418 -0.01380 1.91313 A28 1.90522 -0.00008 0.00000 -0.00002 0.00119 1.90641 A29 1.91879 0.00017 0.00000 0.01585 0.01535 1.93414 A30 1.85538 -0.00002 0.00000 -0.00559 -0.00581 1.84957 A31 1.88336 0.00001 0.00000 0.00030 -0.00024 1.88312 A32 1.87638 0.00016 0.00000 -0.01607 -0.02359 1.85279 A33 1.57035 -0.00014 0.00000 -0.07258 -0.06898 1.50137 A34 1.72850 -0.00013 0.00000 0.09798 0.10099 1.82949 A35 2.19547 0.00011 0.00000 0.02091 0.02030 2.21577 A36 1.86908 -0.00013 0.00000 -0.00838 -0.00807 1.86101 A37 2.10365 0.00009 0.00000 -0.01068 -0.00976 2.09389 A38 1.87182 0.00028 0.00000 0.02299 0.01476 1.88658 A39 1.55485 0.00019 0.00000 0.10556 0.10979 1.66464 A40 1.75529 -0.00063 0.00000 -0.13790 -0.13383 1.62146 A41 2.19995 -0.00023 0.00000 -0.04038 -0.04180 2.15815 A42 1.86461 0.00043 0.00000 0.01619 0.01553 1.88013 A43 2.10197 -0.00017 0.00000 0.01947 0.02242 2.12439 A44 1.90445 -0.00015 0.00000 -0.00757 -0.00901 1.89544 A45 2.02580 0.00005 0.00000 -0.00437 -0.00576 2.02004 A46 2.35293 0.00010 0.00000 0.01236 0.01106 2.36399 A47 1.90311 -0.00015 0.00000 0.00051 -0.00043 1.90268 A48 2.02709 0.00008 0.00000 -0.00492 -0.00482 2.02227 A49 2.35298 0.00007 0.00000 0.00431 0.00427 2.35726 D1 -0.00202 0.00014 0.00000 0.00671 0.00680 0.00479 D2 -2.97192 0.00012 0.00000 -0.02992 -0.02833 -3.00024 D3 2.97360 0.00003 0.00000 0.02628 0.02497 2.99858 D4 0.00371 0.00001 0.00000 -0.01035 -0.01016 -0.00645 D5 0.02582 0.00011 0.00000 0.03182 0.03186 0.05768 D6 -2.70888 -0.00005 0.00000 0.03297 0.03189 -2.67699 D7 1.78076 0.00010 0.00000 -0.02213 -0.01944 1.76131 D8 -2.94912 0.00022 0.00000 0.01353 0.01486 -2.93426 D9 0.59937 0.00007 0.00000 0.01468 0.01489 0.61426 D10 -1.19418 0.00021 0.00000 -0.04042 -0.03645 -1.23063 D11 2.94527 0.00007 0.00000 0.00280 0.00131 2.94658 D12 -0.60847 0.00036 0.00000 0.04352 0.04307 -0.56540 D13 1.19730 -0.00016 0.00000 -0.02128 -0.02510 1.17220 D14 -0.02387 0.00003 0.00000 -0.03396 -0.03393 -0.05780 D15 2.70557 0.00033 0.00000 0.00676 0.00783 2.71339 D16 -1.77184 -0.00020 0.00000 -0.05803 -0.06035 -1.83219 D17 -2.73905 0.00025 0.00000 -0.04104 -0.04034 -2.77938 D18 1.53034 0.00027 0.00000 -0.03987 -0.03942 1.49092 D19 -0.57308 0.00013 0.00000 -0.03753 -0.03813 -0.61120 D20 0.79073 0.00011 0.00000 -0.04480 -0.04469 0.74603 D21 -1.22307 0.00014 0.00000 -0.04363 -0.04378 -1.26684 D22 2.95670 0.00000 0.00000 -0.04129 -0.04248 2.91422 D23 -1.00697 -0.00007 0.00000 -0.05862 -0.06018 -1.06715 D24 -3.02077 -0.00004 0.00000 -0.05746 -0.05926 -3.08002 D25 1.15900 -0.00018 0.00000 -0.05511 -0.05796 1.10104 D26 1.00979 -0.00001 0.00000 0.17473 0.17594 1.18573 D27 -1.21871 0.00010 0.00000 0.17277 0.16959 -1.04912 D28 2.95573 0.00029 0.00000 0.14374 0.14478 3.10051 D29 3.12855 -0.00018 0.00000 0.17443 0.17649 -2.97814 D30 0.90005 -0.00006 0.00000 0.17247 0.17014 1.07019 D31 -1.20870 0.00012 0.00000 0.14344 0.14533 -1.06336 D32 -1.09863 -0.00026 0.00000 0.17669 0.17925 -0.91938 D33 2.95606 -0.00014 0.00000 0.17472 0.17290 3.12896 D34 0.84731 0.00005 0.00000 0.14570 0.14809 0.99540 D35 0.58306 -0.00021 0.00000 -0.06883 -0.06858 0.51448 D36 -1.52240 -0.00012 0.00000 -0.07106 -0.07186 -1.59426 D37 2.74702 -0.00020 0.00000 -0.05884 -0.05983 2.68719 D38 -2.95270 0.00007 0.00000 -0.03063 -0.02953 -2.98223 D39 1.22502 0.00016 0.00000 -0.03286 -0.03281 1.19221 D40 -0.78874 0.00008 0.00000 -0.02064 -0.02078 -0.80952 D41 -1.14484 -0.00004 0.00000 -0.04921 -0.04613 -1.19097 D42 3.03289 0.00006 0.00000 -0.05144 -0.04941 2.98347 D43 1.01912 -0.00003 0.00000 -0.03922 -0.03738 0.98174 D44 -1.06243 0.00004 0.00000 0.17456 0.17253 -0.88991 D45 1.16835 0.00013 0.00000 0.16419 0.16516 1.33351 D46 -3.00385 0.00019 0.00000 0.14918 0.14810 -2.85574 D47 3.10659 -0.00001 0.00000 0.16667 0.16499 -3.01160 D48 -0.94582 0.00009 0.00000 0.15630 0.15763 -0.78819 D49 1.16517 0.00014 0.00000 0.14129 0.14057 1.30575 D50 1.04437 0.00004 0.00000 0.17178 0.16960 1.21397 D51 -3.00804 0.00014 0.00000 0.16142 0.16223 -2.84581 D52 -0.89704 0.00019 0.00000 0.14641 0.14517 -0.75187 D53 -0.00534 0.00012 0.00000 0.06242 0.06235 0.05701 D54 2.08058 0.00019 0.00000 0.06650 0.06697 2.14756 D55 -2.17373 0.00021 0.00000 0.06873 0.06942 -2.10431 D56 2.16140 0.00003 0.00000 0.06873 0.06791 2.22931 D57 -2.03586 0.00009 0.00000 0.07281 0.07253 -1.96333 D58 -0.00699 0.00011 0.00000 0.07504 0.07498 0.06799 D59 -2.09247 0.00002 0.00000 0.07475 0.07424 -2.01823 D60 -0.00654 0.00008 0.00000 0.07883 0.07887 0.07232 D61 2.02233 0.00011 0.00000 0.08106 0.08131 2.10365 D62 -0.01556 -0.00004 0.00000 0.07535 0.07653 0.06097 D63 3.12181 -0.00002 0.00000 0.15810 0.15884 -3.00254 D64 0.01814 0.00001 0.00000 -0.05026 -0.05190 -0.03376 D65 -3.12131 -0.00001 0.00000 -0.01135 -0.01369 -3.13500 D66 0.03055 -0.00032 0.00000 -0.19932 -0.19840 -0.16786 D67 1.80812 0.00004 0.00000 -0.06004 -0.06259 1.74553 D68 -1.83931 0.00009 0.00000 -0.06039 -0.06039 -1.89970 D69 -1.76911 -0.00032 0.00000 -0.10019 -0.09747 -1.86658 D70 0.00846 0.00004 0.00000 0.03910 0.03834 0.04681 D71 2.64422 0.00009 0.00000 0.03874 0.04055 2.68477 D72 1.87399 -0.00045 0.00000 -0.09912 -0.09797 1.77602 D73 -2.63162 -0.00009 0.00000 0.04017 0.03784 -2.59378 D74 0.00414 -0.00005 0.00000 0.03982 0.04004 0.04418 D75 1.93335 0.00011 0.00000 0.02360 0.01882 1.95217 D76 -1.21096 0.00014 0.00000 -0.02566 -0.02987 -1.24083 D77 -0.01387 0.00002 0.00000 0.00496 0.00605 -0.00782 D78 3.12501 0.00005 0.00000 -0.04429 -0.04264 3.08237 D79 -2.68564 -0.00011 0.00000 -0.00490 -0.00475 -2.69039 D80 0.45324 -0.00008 0.00000 -0.05415 -0.05344 0.39980 D81 -1.94464 -0.00014 0.00000 -0.04735 -0.04243 -1.98707 D82 1.20230 -0.00016 0.00000 -0.15206 -0.14810 1.05419 D83 0.00687 0.00006 0.00000 -0.07225 -0.07340 -0.06653 D84 -3.12938 0.00003 0.00000 -0.17696 -0.17907 2.97474 D85 2.67680 0.00006 0.00000 -0.09340 -0.09360 2.58320 D86 -0.45944 0.00004 0.00000 -0.19810 -0.19927 -0.65872 Item Value Threshold Converged? Maximum Force 0.003249 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.479250 0.001800 NO RMS Displacement 0.105982 0.001200 NO Predicted change in Energy=-6.891831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052831 1.369652 5.662672 2 1 0 -1.017612 1.698278 5.251616 3 6 0 0.904638 2.316062 6.045390 4 1 0 0.693694 3.390319 5.940581 5 6 0 0.318797 0.026399 5.648869 6 1 0 -0.320096 -0.737499 5.177155 7 6 0 2.167486 1.876252 6.398187 8 1 0 2.993327 2.591180 6.526317 9 6 0 1.269771 -0.484964 6.674828 10 1 0 1.752189 -1.437618 6.325016 11 1 0 0.654896 -0.752210 7.580028 12 6 0 2.335831 0.526500 7.070173 13 1 0 2.291521 0.696383 8.181932 14 1 0 3.364709 0.125641 6.859253 15 8 0 3.434786 -1.025998 4.194213 16 6 0 2.650360 1.195506 4.333704 17 6 0 1.576912 0.383672 3.928443 18 1 0 2.798352 2.251888 4.101667 19 1 0 0.767475 0.728867 3.279509 20 6 0 2.058115 -1.016710 3.895306 21 6 0 3.823284 0.300093 4.493732 22 8 0 1.536973 -2.112959 3.762051 23 8 0 5.000916 0.460402 4.769175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098983 0.000000 3 C 1.399611 2.169511 0.000000 4 H 2.172010 2.503246 1.099778 0.000000 5 C 1.393782 2.176919 2.396455 3.397293 0.000000 6 H 2.178817 2.534775 3.402652 4.318503 1.101925 7 C 2.393206 3.389860 1.382998 2.161912 2.720494 8 H 3.393684 4.302298 2.160927 2.504001 3.808036 9 C 2.492657 3.467593 2.894004 3.986076 1.489442 10 H 3.402582 4.319471 3.858322 4.957537 2.157576 11 H 2.946087 3.771429 3.439735 4.455315 2.109163 12 C 2.897874 3.990714 2.510184 3.489133 2.517665 13 H 3.506558 4.532208 3.018545 3.851492 3.279776 14 H 3.828701 4.925690 3.392973 4.316990 3.279094 15 O 4.478725 5.325751 4.582343 5.483360 3.596242 16 C 3.017238 3.814363 2.689435 3.350791 2.921072 17 C 2.575998 3.195392 2.944070 3.724070 2.161103 18 H 3.368133 4.023736 2.714467 3.017817 3.673532 19 H 2.600571 2.831165 3.191880 3.764316 2.511701 20 C 3.643404 4.320976 4.130464 5.046453 2.681098 21 C 4.187438 5.095447 3.871726 4.630032 3.700092 22 O 4.274156 4.823923 5.022918 5.978560 3.101756 23 O 5.212047 6.163422 4.674579 5.339360 4.783771 6 7 8 9 10 6 H 0.000000 7 C 3.809289 0.000000 8 H 4.886627 1.099797 0.000000 9 C 2.198745 2.541213 3.529216 0.000000 10 H 2.470246 3.340593 4.220446 1.123675 0.000000 11 H 2.593188 3.254764 4.213885 1.126445 1.802468 12 C 3.497880 1.517147 2.234052 1.521789 2.180289 13 H 4.231459 2.142246 2.612250 2.170465 2.879753 14 H 4.141528 2.170383 2.515483 2.189889 2.308551 15 O 3.892113 3.858317 4.326381 3.336684 2.746067 16 C 3.643011 2.226808 2.621657 3.195445 3.421313 17 C 2.532774 2.945540 3.691649 2.896808 3.015191 18 H 4.451722 2.411038 2.456026 4.055624 4.432854 19 H 2.633268 3.605923 4.354813 3.640588 3.865027 20 C 2.716060 3.826957 4.562204 2.937683 2.484802 21 C 4.325651 2.975381 3.173217 3.448756 3.265375 22 O 2.709818 4.822921 5.647217 3.347541 2.659171 23 O 5.469423 3.561831 3.414407 4.294959 4.071529 11 12 13 14 15 11 H 0.000000 12 C 2.172693 0.000000 13 H 2.266992 1.125536 0.000000 14 H 2.938235 1.124173 1.796374 0.000000 15 O 4.389361 3.448057 4.491721 2.904070 0.000000 16 C 4.279497 2.834566 3.897018 2.834308 2.360055 17 C 3.933753 3.235247 4.324421 3.442738 2.347232 18 H 5.071292 3.464523 4.396025 3.527885 3.340381 19 H 4.549805 4.107290 5.133958 4.463639 3.321262 20 C 3.951728 3.540960 4.622156 3.434695 1.408777 21 C 4.546564 2.983592 4.013248 2.415867 1.413916 22 O 4.148089 4.306807 5.291228 4.236107 2.229336 23 O 5.315939 3.521596 4.363876 2.675381 2.234441 16 17 18 19 20 16 C 0.000000 17 C 1.405561 0.000000 18 H 1.091643 2.238784 0.000000 19 H 2.207790 1.093373 2.668333 0.000000 20 C 2.331705 1.481122 3.357718 2.256545 0.000000 21 C 1.484292 2.317913 2.239130 3.316045 2.282083 22 O 3.537281 2.502488 4.556128 2.983446 1.221109 23 O 2.501025 3.526545 2.916553 4.495910 3.406697 21 22 23 21 C 0.000000 22 O 3.403732 0.000000 23 O 1.219994 4.431183 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.245712 0.746934 -0.639601 2 1 0 2.830605 1.362990 -1.336838 3 6 0 2.324596 -0.649039 -0.702429 4 1 0 2.974515 -1.133752 -1.445510 5 6 0 1.284265 1.314618 0.194655 6 1 0 1.045041 2.388928 0.141099 7 6 0 1.454066 -1.397643 0.068578 8 1 0 1.359657 -2.482195 -0.087586 9 6 0 0.943153 0.650489 1.483458 10 1 0 -0.065458 0.988063 1.845940 11 1 0 1.692811 1.013461 2.241839 12 6 0 0.992037 -0.868903 1.413456 13 1 0 1.710037 -1.252885 2.190545 14 1 0 -0.008254 -1.313075 1.670149 15 8 0 -2.099349 0.096902 0.230388 16 6 0 -0.335063 -0.750350 -1.088445 17 6 0 -0.278880 0.653029 -1.142970 18 1 0 0.001481 -1.450902 -1.855029 19 1 0 0.084724 1.211645 -2.009691 20 6 0 -1.352807 1.181514 -0.270555 21 6 0 -1.491436 -1.095887 -0.224426 22 8 0 -1.662603 2.281867 0.158815 23 8 0 -2.030425 -2.133876 0.122642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2159283 0.8837471 0.6801030 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6088219720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 -0.016372 -0.000930 0.009415 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) = -0.473973148875E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-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 -0.001374173 -0.004406059 0.001189891 2 1 0.000114666 -0.000466648 -0.001484790 3 6 -0.001072499 0.002674717 0.002443268 4 1 -0.000054126 0.000080987 -0.001459479 5 6 -0.006543707 0.004690961 0.002775648 6 1 -0.001620262 0.000117145 -0.000204029 7 6 0.003792155 -0.019701343 0.011841577 8 1 0.001161415 -0.001288358 0.000352260 9 6 0.002864517 0.003157233 -0.001288436 10 1 0.000256711 0.000234284 -0.000656775 11 1 0.000473982 -0.000160230 0.000218844 12 6 -0.000479589 0.016538754 -0.007480688 13 1 -0.000582830 0.000922145 -0.000866100 14 1 -0.001347675 -0.000005925 -0.000604171 15 8 0.001747082 0.000949739 0.002295737 16 6 -0.000486680 -0.000345061 -0.003878412 17 6 0.001991891 0.006692749 -0.006335088 18 1 -0.000932584 0.000302311 0.000252088 19 1 -0.003502387 -0.002437025 0.003099961 20 6 0.003690824 -0.005591914 0.004657844 21 6 0.001847389 -0.002018659 -0.001547851 22 8 -0.000343612 0.000223802 -0.004769045 23 8 0.000399489 -0.000163605 0.001447745 ------------------------------------------------------------------- Cartesian Forces: Max 0.019701343 RMS 0.004275315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020166511 RMS 0.002070374 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 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10273 0.00175 0.00402 0.00662 0.01078 Eigenvalues --- 0.01109 0.01386 0.01582 0.01827 0.02005 Eigenvalues --- 0.02150 0.02649 0.02990 0.03081 0.03158 Eigenvalues --- 0.03304 0.03465 0.03549 0.03780 0.04007 Eigenvalues --- 0.04068 0.04278 0.04502 0.04693 0.05997 Eigenvalues --- 0.06380 0.06656 0.07207 0.07689 0.08246 Eigenvalues --- 0.09509 0.10046 0.10458 0.10756 0.11677 Eigenvalues --- 0.12334 0.13616 0.15373 0.17355 0.21830 Eigenvalues --- 0.24163 0.29008 0.29983 0.31215 0.32559 Eigenvalues --- 0.36579 0.38551 0.39298 0.39935 0.40073 Eigenvalues --- 0.40326 0.40502 0.40821 0.40830 0.41058 Eigenvalues --- 0.43859 0.44295 0.47035 0.50704 0.70102 Eigenvalues --- 0.72949 0.94840 0.96149 Eigenvectors required to have negative eigenvalues: R11 R8 R2 D73 R3 1 0.62002 0.57551 0.13328 -0.12617 -0.12445 R5 D15 R19 D6 D85 1 -0.12431 0.11902 -0.11855 -0.11330 0.11059 RFO step: Lambda0=2.787514194D-04 Lambda=-4.74478890D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05125364 RMS(Int)= 0.00116611 Iteration 2 RMS(Cart)= 0.00145809 RMS(Int)= 0.00040165 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00040165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07678 0.00032 0.00000 0.00052 0.00052 2.07730 R2 2.64488 0.00233 0.00000 -0.00586 -0.00574 2.63914 R3 2.63387 -0.00471 0.00000 -0.00058 -0.00050 2.63337 R4 2.07828 0.00023 0.00000 -0.00054 -0.00054 2.07774 R5 2.61349 0.00422 0.00000 0.01761 0.01763 2.63112 R6 2.08234 0.00095 0.00000 0.00042 0.00042 2.08276 R7 2.81464 -0.00022 0.00000 0.00371 0.00360 2.81824 R8 4.08389 0.00397 0.00000 -0.00122 -0.00131 4.08258 R9 2.07832 0.00008 0.00000 0.00416 0.00416 2.08248 R10 2.86699 -0.02017 0.00000 -0.06807 -0.06781 2.79919 R11 4.20806 0.00196 0.00000 -0.07276 -0.07286 4.13519 R12 2.12344 0.00012 0.00000 0.00012 0.00012 2.12356 R13 2.12867 -0.00004 0.00000 -0.00034 -0.00034 2.12833 R14 2.87576 -0.00077 0.00000 0.00302 0.00320 2.87897 R15 2.12695 -0.00069 0.00000 0.00185 0.00185 2.12880 R16 2.12438 -0.00112 0.00000 -0.00022 -0.00022 2.12416 R17 2.66220 0.00113 0.00000 0.00089 0.00092 2.66312 R18 2.67191 -0.00153 0.00000 -0.00539 -0.00554 2.66638 R19 2.65613 -0.00004 0.00000 0.00658 0.00637 2.66249 R20 2.06291 0.00011 0.00000 0.00161 0.00161 2.06451 R21 2.80491 0.00318 0.00000 0.00659 0.00646 2.81137 R22 2.06618 -0.00002 0.00000 -0.00100 -0.00100 2.06518 R23 2.79892 0.00663 0.00000 0.01838 0.01854 2.81746 R24 2.30756 0.00047 0.00000 -0.00083 -0.00083 2.30674 R25 2.30545 0.00069 0.00000 0.00078 0.00078 2.30624 A1 2.09513 0.00180 0.00000 0.00909 0.00902 2.10415 A2 2.11596 0.00008 0.00000 -0.00508 -0.00509 2.11087 A3 2.06234 -0.00191 0.00000 -0.00467 -0.00464 2.05769 A4 2.09813 -0.00063 0.00000 0.00196 0.00193 2.10005 A5 2.07075 0.00019 0.00000 -0.00414 -0.00419 2.06655 A6 2.10608 0.00039 0.00000 0.00087 0.00087 2.10695 A7 2.11502 -0.00012 0.00000 -0.00019 -0.00057 2.11445 A8 2.08782 -0.00157 0.00000 -0.00799 -0.00771 2.08011 A9 1.57458 0.00279 0.00000 0.03110 0.03084 1.60542 A10 2.01203 0.00185 0.00000 0.00821 0.00837 2.02040 A11 1.68238 0.00019 0.00000 0.01068 0.01114 1.69352 A12 1.80639 -0.00360 0.00000 -0.04350 -0.04390 1.76249 A13 2.10443 0.00012 0.00000 -0.00957 -0.00958 2.09485 A14 2.09120 0.00093 0.00000 0.00932 0.00925 2.10046 A15 1.62955 0.00021 0.00000 0.00573 0.00520 1.63476 A16 2.03019 -0.00101 0.00000 -0.00333 -0.00325 2.02694 A17 1.71520 -0.00078 0.00000 -0.01823 -0.01775 1.69745 A18 1.68565 0.00052 0.00000 0.02284 0.02248 1.70813 A19 1.92916 -0.00041 0.00000 -0.00662 -0.00650 1.92266 A20 1.86133 -0.00022 0.00000 0.00794 0.00807 1.86941 A21 1.98016 0.00127 0.00000 0.00517 0.00481 1.98497 A22 1.85811 0.00032 0.00000 0.00012 0.00007 1.85818 A23 1.92156 -0.00041 0.00000 0.00124 0.00126 1.92282 A24 1.90849 -0.00060 0.00000 -0.00807 -0.00789 1.90060 A25 1.98070 0.00149 0.00000 -0.00293 -0.00285 1.97784 A26 1.87429 -0.00078 0.00000 0.00197 0.00191 1.87620 A27 1.91313 -0.00059 0.00000 0.01480 0.01479 1.92792 A28 1.90641 -0.00038 0.00000 -0.00421 -0.00410 1.90232 A29 1.93414 -0.00051 0.00000 -0.01020 -0.01034 1.92380 A30 1.84957 0.00072 0.00000 0.00108 0.00100 1.85058 A31 1.88312 -0.00020 0.00000 0.00102 0.00095 1.88407 A32 1.85279 0.00028 0.00000 0.00638 0.00493 1.85772 A33 1.50137 0.00026 0.00000 0.03664 0.03761 1.53898 A34 1.82949 -0.00150 0.00000 -0.03934 -0.03892 1.79057 A35 2.21577 -0.00032 0.00000 -0.01686 -0.01717 2.19861 A36 1.86101 0.00102 0.00000 0.00430 0.00457 1.86558 A37 2.09389 -0.00036 0.00000 0.00756 0.00770 2.10159 A38 1.88658 -0.00090 0.00000 0.00487 0.00316 1.88974 A39 1.66464 -0.00230 0.00000 -0.07128 -0.07007 1.59457 A40 1.62146 0.00315 0.00000 0.07670 0.07749 1.69895 A41 2.15815 0.00250 0.00000 0.03266 0.03234 2.19049 A42 1.88013 -0.00232 0.00000 -0.00939 -0.00997 1.87016 A43 2.12439 -0.00003 0.00000 -0.02453 -0.02334 2.10105 A44 1.89544 0.00069 0.00000 0.00477 0.00449 1.89993 A45 2.02004 0.00065 0.00000 0.00971 0.00906 2.02910 A46 2.36399 -0.00128 0.00000 -0.00960 -0.01027 2.35372 A47 1.90268 0.00087 0.00000 0.00233 0.00199 1.90466 A48 2.02227 -0.00055 0.00000 0.00081 0.00074 2.02301 A49 2.35726 -0.00030 0.00000 -0.00177 -0.00184 2.35542 D1 0.00479 -0.00051 0.00000 -0.00157 -0.00154 0.00324 D2 -3.00024 -0.00008 0.00000 0.00916 0.00946 -2.99078 D3 2.99858 -0.00080 0.00000 -0.00705 -0.00728 2.99129 D4 -0.00645 -0.00037 0.00000 0.00369 0.00373 -0.00273 D5 0.05768 -0.00140 0.00000 -0.01023 -0.01020 0.04748 D6 -2.67699 -0.00227 0.00000 -0.01216 -0.01234 -2.68932 D7 1.76131 0.00052 0.00000 0.02128 0.02177 1.78308 D8 -2.93426 -0.00126 0.00000 -0.00594 -0.00569 -2.93995 D9 0.61426 -0.00212 0.00000 -0.00787 -0.00783 0.60643 D10 -1.23063 0.00067 0.00000 0.02557 0.02628 -1.20435 D11 2.94658 -0.00036 0.00000 -0.00597 -0.00625 2.94033 D12 -0.56540 -0.00046 0.00000 -0.01773 -0.01786 -0.58327 D13 1.17220 0.00041 0.00000 0.01368 0.01308 1.18528 D14 -0.05780 0.00015 0.00000 0.00473 0.00472 -0.05309 D15 2.71339 0.00005 0.00000 -0.00703 -0.00689 2.70650 D16 -1.83219 0.00092 0.00000 0.02438 0.02405 -1.80814 D17 -2.77938 -0.00002 0.00000 0.00284 0.00292 -2.77646 D18 1.49092 -0.00006 0.00000 0.00164 0.00169 1.49261 D19 -0.61120 0.00007 0.00000 0.00318 0.00310 -0.60810 D20 0.74603 -0.00044 0.00000 0.00264 0.00267 0.74870 D21 -1.26684 -0.00049 0.00000 0.00144 0.00144 -1.26541 D22 2.91422 -0.00036 0.00000 0.00299 0.00284 2.91706 D23 -1.06715 0.00062 0.00000 0.01095 0.01080 -1.05634 D24 -3.08002 0.00058 0.00000 0.00976 0.00957 -3.07045 D25 1.10104 0.00071 0.00000 0.01130 0.01098 1.11201 D26 1.18573 0.00027 0.00000 -0.07913 -0.07934 1.10639 D27 -1.04912 -0.00106 0.00000 -0.08261 -0.08359 -1.13271 D28 3.10051 -0.00121 0.00000 -0.06028 -0.05966 3.04085 D29 -2.97814 0.00054 0.00000 -0.07439 -0.07423 -3.05238 D30 1.07019 -0.00080 0.00000 -0.07787 -0.07848 0.99171 D31 -1.06336 -0.00094 0.00000 -0.05554 -0.05456 -1.11792 D32 -0.91938 0.00164 0.00000 -0.07320 -0.07290 -0.99228 D33 3.12896 0.00031 0.00000 -0.07669 -0.07715 3.05181 D34 0.99540 0.00016 0.00000 -0.05436 -0.05323 0.94217 D35 0.51448 -0.00018 0.00000 0.01602 0.01607 0.53055 D36 -1.59426 -0.00009 0.00000 0.02177 0.02167 -1.57259 D37 2.68719 -0.00022 0.00000 0.01192 0.01179 2.69898 D38 -2.98223 -0.00006 0.00000 0.00330 0.00344 -2.97879 D39 1.19221 0.00003 0.00000 0.00905 0.00904 1.20125 D40 -0.80952 -0.00010 0.00000 -0.00080 -0.00083 -0.81035 D41 -1.19097 -0.00091 0.00000 -0.00606 -0.00560 -1.19657 D42 2.98347 -0.00082 0.00000 -0.00031 0.00000 2.98348 D43 0.98174 -0.00095 0.00000 -0.01015 -0.00987 0.97187 D44 -0.88991 -0.00053 0.00000 -0.07426 -0.07444 -0.96435 D45 1.33351 -0.00074 0.00000 -0.07969 -0.07939 1.25411 D46 -2.85574 -0.00115 0.00000 -0.06497 -0.06520 -2.92094 D47 -3.01160 -0.00057 0.00000 -0.06276 -0.06295 -3.07455 D48 -0.78819 -0.00078 0.00000 -0.06820 -0.06789 -0.85608 D49 1.30575 -0.00119 0.00000 -0.05348 -0.05370 1.25205 D50 1.21397 0.00053 0.00000 -0.06070 -0.06074 1.15323 D51 -2.84581 0.00031 0.00000 -0.06614 -0.06568 -2.91149 D52 -0.75187 -0.00010 0.00000 -0.05142 -0.05149 -0.80336 D53 0.05701 -0.00024 0.00000 -0.00777 -0.00777 0.04923 D54 2.14756 -0.00054 0.00000 -0.01012 -0.01005 2.13751 D55 -2.10431 -0.00018 0.00000 -0.01722 -0.01714 -2.12144 D56 2.22931 -0.00017 0.00000 -0.01169 -0.01180 2.21751 D57 -1.96333 -0.00046 0.00000 -0.01405 -0.01408 -1.97740 D58 0.06799 -0.00010 0.00000 -0.02115 -0.02117 0.04683 D59 -2.01823 -0.00037 0.00000 -0.01556 -0.01560 -2.03382 D60 0.07232 -0.00066 0.00000 -0.01792 -0.01787 0.05445 D61 2.10365 -0.00031 0.00000 -0.02502 -0.02496 2.07868 D62 0.06097 -0.00052 0.00000 -0.03473 -0.03448 0.02649 D63 -3.00254 -0.00109 0.00000 -0.08541 -0.08572 -3.08826 D64 -0.03376 -0.00005 0.00000 0.01360 0.01327 -0.02048 D65 -3.13500 -0.00026 0.00000 -0.01460 -0.01499 3.13319 D66 -0.16786 0.00248 0.00000 0.08915 0.08954 -0.07832 D67 1.74553 0.00012 0.00000 0.01703 0.01654 1.76207 D68 -1.89970 0.00018 0.00000 0.00519 0.00536 -1.89434 D69 -1.86658 0.00204 0.00000 0.04262 0.04342 -1.82316 D70 0.04681 -0.00032 0.00000 -0.02950 -0.02958 0.01722 D71 2.68477 -0.00026 0.00000 -0.04134 -0.04076 2.64400 D72 1.77602 0.00135 0.00000 0.04939 0.04973 1.82575 D73 -2.59378 -0.00100 0.00000 -0.02273 -0.02327 -2.61704 D74 0.04418 -0.00095 0.00000 -0.03457 -0.03445 0.00973 D75 1.95217 0.00065 0.00000 0.00565 0.00481 1.95698 D76 -1.24083 0.00092 0.00000 0.04170 0.04085 -1.19997 D77 -0.00782 0.00056 0.00000 0.01371 0.01405 0.00623 D78 3.08237 0.00084 0.00000 0.04975 0.05009 3.13246 D79 -2.69039 -0.00004 0.00000 0.02824 0.02845 -2.66195 D80 0.39980 0.00023 0.00000 0.06429 0.06449 0.46429 D81 -1.98707 0.00116 0.00000 0.01304 0.01390 -1.97317 D82 1.05419 0.00206 0.00000 0.07970 0.08026 1.13446 D83 -0.06653 0.00094 0.00000 0.04414 0.04385 -0.02267 D84 2.97474 0.00184 0.00000 0.11080 0.11021 3.08495 D85 2.58320 0.00190 0.00000 0.05240 0.05251 2.63571 D86 -0.65872 0.00280 0.00000 0.11907 0.11887 -0.53985 Item Value Threshold Converged? Maximum Force 0.020167 0.000450 NO RMS Force 0.002070 0.000300 NO Maximum Displacement 0.232507 0.001800 NO RMS Displacement 0.051168 0.001200 NO Predicted change in Energy=-2.688066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063157 1.409491 5.683919 2 1 0 -1.025521 1.760379 5.285038 3 6 0 0.926200 2.322053 6.056501 4 1 0 0.750391 3.402829 5.957021 5 6 0 0.273748 0.057589 5.656537 6 1 0 -0.394883 -0.687352 5.195312 7 6 0 2.188816 1.833851 6.382141 8 1 0 3.036733 2.528772 6.494054 9 6 0 1.237534 -0.472168 6.663806 10 1 0 1.690761 -1.433234 6.298116 11 1 0 0.644767 -0.729441 7.586254 12 6 0 2.334258 0.515485 7.041616 13 1 0 2.304629 0.688287 8.154402 14 1 0 3.345358 0.075949 6.822563 15 8 0 3.497180 -0.997675 4.227083 16 6 0 2.623776 1.194455 4.335089 17 6 0 1.571974 0.338546 3.952707 18 1 0 2.724311 2.248121 4.064489 19 1 0 0.725159 0.616840 3.320435 20 6 0 2.125995 -1.044812 3.905122 21 6 0 3.831369 0.343490 4.510766 22 8 0 1.660010 -2.151924 3.687860 23 8 0 4.994088 0.549604 4.818986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099261 0.000000 3 C 1.396572 2.172521 0.000000 4 H 2.170217 2.510591 1.099491 0.000000 5 C 1.393518 2.173846 2.390286 3.392361 0.000000 6 H 2.178423 2.529258 3.397562 4.315256 1.102149 7 C 2.395616 3.397204 1.392330 2.170595 2.710921 8 H 3.393881 4.307442 2.165303 2.505941 3.800299 9 C 2.488497 3.465067 2.876356 3.968936 1.491347 10 H 3.396255 4.313199 3.839937 4.938435 2.154554 11 H 2.948739 3.779505 3.425049 4.443108 2.116808 12 C 2.896581 3.990419 2.493344 3.467237 2.524641 13 H 3.497118 4.524658 2.995071 3.822679 3.280486 14 H 3.833121 4.930099 3.388829 4.307104 3.285535 15 O 4.537930 5.401940 4.580099 5.468269 3.680684 16 C 3.014164 3.813140 2.667677 3.319209 2.925974 17 C 2.611066 3.247105 2.962647 3.752613 2.160409 18 H 3.331040 3.973521 2.684545 2.968398 3.652165 19 H 2.614534 2.869185 3.230205 3.835877 2.444158 20 C 3.738998 4.439067 4.171777 5.087640 2.777330 21 C 4.204756 5.118247 3.839794 4.576422 3.748493 22 O 4.431391 5.006912 5.115214 6.068919 3.267929 23 O 5.202234 6.157830 4.606597 5.238796 4.819251 6 7 8 9 10 6 H 0.000000 7 C 3.800069 0.000000 8 H 4.879157 1.102000 0.000000 9 C 2.206255 2.510378 3.503081 0.000000 10 H 2.474354 3.305898 4.188976 1.123740 0.000000 11 H 2.607536 3.225592 4.186926 1.126265 1.802423 12 C 3.507686 1.481266 2.201504 1.523483 2.182747 13 H 4.235087 2.113443 2.584592 2.169614 2.885045 14 H 4.149696 2.149833 2.493894 2.183703 2.300080 15 O 4.022676 3.791257 4.217464 3.364487 2.782452 16 C 3.659710 2.188251 2.571394 3.181544 3.410094 17 C 2.542648 2.918661 3.660745 2.849415 2.941812 18 H 4.430026 2.414516 2.465596 4.045605 4.428283 19 H 2.543732 3.605198 4.367003 3.553392 3.741895 20 C 2.854329 3.798193 4.505831 2.954254 2.463071 21 C 4.403685 2.901931 3.056197 3.468264 3.306595 22 O 2.939382 4.839957 5.628410 3.443300 2.707563 23 O 5.541903 3.458655 3.248722 4.308024 4.126916 11 12 13 14 15 11 H 0.000000 12 C 2.168144 0.000000 13 H 2.255634 1.126513 0.000000 14 H 2.919772 1.124055 1.797741 0.000000 15 O 4.415002 3.400535 4.437171 2.812870 0.000000 16 C 4.264730 2.805372 3.865905 2.821217 2.362188 17 C 3.899099 3.186494 4.279410 3.383773 2.359489 18 H 5.058973 3.466620 4.397341 3.565249 3.340502 19 H 4.473940 4.055448 5.085968 4.407142 3.333582 20 C 3.980481 3.509344 4.592594 3.354759 1.409265 21 C 4.556780 2.945527 3.965591 2.377434 1.410986 22 O 4.272195 4.337898 5.332197 4.198830 2.235675 23 O 5.311339 3.466402 4.286890 2.637608 2.232746 16 17 18 19 20 16 C 0.000000 17 C 1.408930 0.000000 18 H 1.092494 2.233126 0.000000 19 H 2.228880 1.092845 2.685387 0.000000 20 C 2.333875 1.490934 3.350639 2.250619 0.000000 21 C 1.487712 2.327299 2.247745 3.337686 2.280896 22 O 3.542033 2.506060 4.542574 2.945336 1.220673 23 O 2.503672 3.536362 2.933618 4.524813 3.406357 21 22 23 21 C 0.000000 22 O 3.408674 0.000000 23 O 1.220409 4.437767 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292949 0.733426 -0.639819 2 1 0 2.898605 1.327970 -1.338441 3 6 0 2.325958 -0.662131 -0.681613 4 1 0 2.961890 -1.180702 -1.413429 5 6 0 1.339363 1.338916 0.176238 6 1 0 1.137011 2.420358 0.110910 7 6 0 1.410839 -1.369791 0.093212 8 1 0 1.281938 -2.453717 -0.058092 9 6 0 0.963235 0.685714 1.463084 10 1 0 -0.040367 1.056453 1.806778 11 1 0 1.709823 1.022412 2.236204 12 6 0 0.968293 -0.836552 1.402395 13 1 0 1.674627 -1.232380 2.185621 14 1 0 -0.046941 -1.239422 1.667908 15 8 0 -2.104650 0.041991 0.241006 16 6 0 -0.309294 -0.718707 -1.092399 17 6 0 -0.276420 0.689803 -1.102535 18 1 0 0.039027 -1.374497 -1.893744 19 1 0 0.089910 1.310235 -1.924226 20 6 0 -1.400265 1.162039 -0.244136 21 6 0 -1.460948 -1.118045 -0.239457 22 8 0 -1.797578 2.253723 0.130578 23 8 0 -1.951245 -2.181307 0.104752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2225730 0.8792140 0.6737760 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4658467367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.001074 0.001956 -0.006644 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) = -0.498269206320E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 -0.001109435 0.000045732 0.000558474 2 1 0.000241102 0.000130423 -0.000732412 3 6 -0.000381776 0.001555973 0.001426685 4 1 0.000215703 0.000053444 -0.000695176 5 6 0.000862355 -0.000500256 0.000811443 6 1 -0.000645253 0.000356626 0.000298598 7 6 0.001359463 0.004623638 -0.003151912 8 1 0.000472651 0.000100098 0.000416339 9 6 0.000297255 -0.000486212 -0.000395256 10 1 0.000350497 0.000259475 -0.000246380 11 1 -0.000091225 -0.000355538 -0.000191922 12 6 -0.000980921 -0.004974059 0.002790022 13 1 -0.000080970 -0.000093864 0.000239551 14 1 -0.000038854 -0.000285401 0.000334793 15 8 -0.000891031 0.000129990 0.001144956 16 6 -0.001489349 0.000262682 -0.001048624 17 6 0.001370803 -0.002548318 -0.002310271 18 1 0.000185977 -0.000040377 0.000158959 19 1 -0.000784141 -0.000369231 0.000875472 20 6 0.000227210 0.001255945 0.001937926 21 6 0.000201001 0.000018247 -0.000944589 22 8 0.000610824 0.000686344 -0.001436253 23 8 0.000098116 0.000174639 0.000159576 ------------------------------------------------------------------- Cartesian Forces: Max 0.004974059 RMS 0.001250455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005626186 RMS 0.000576925 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 11 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10224 -0.00017 0.00486 0.00729 0.00966 Eigenvalues --- 0.01099 0.01404 0.01662 0.01836 0.02032 Eigenvalues --- 0.02175 0.02763 0.03082 0.03098 0.03171 Eigenvalues --- 0.03363 0.03475 0.03647 0.03807 0.04018 Eigenvalues --- 0.04074 0.04295 0.04506 0.04750 0.06025 Eigenvalues --- 0.06384 0.06690 0.07217 0.07753 0.08245 Eigenvalues --- 0.09609 0.10031 0.10490 0.10747 0.11705 Eigenvalues --- 0.12412 0.13597 0.15433 0.17442 0.21807 Eigenvalues --- 0.24114 0.29232 0.30413 0.31569 0.32549 Eigenvalues --- 0.36720 0.38546 0.39365 0.39942 0.40073 Eigenvalues --- 0.40332 0.40505 0.40831 0.40888 0.41069 Eigenvalues --- 0.43916 0.44332 0.47052 0.50888 0.70453 Eigenvalues --- 0.73099 0.94846 0.96158 Eigenvectors required to have negative eigenvalues: R11 R8 R2 R3 D73 1 0.62107 0.57478 0.13222 -0.12843 -0.12775 R5 R19 D15 D6 D85 1 -0.12226 -0.11908 0.11819 -0.11275 0.10760 RFO step: Lambda0=4.205297348D-06 Lambda=-2.29834321D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12572296 RMS(Int)= 0.00912801 Iteration 2 RMS(Cart)= 0.01271838 RMS(Int)= 0.00268652 Iteration 3 RMS(Cart)= 0.00011258 RMS(Int)= 0.00268563 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00268563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07730 0.00010 0.00000 0.00021 0.00021 2.07751 R2 2.63914 0.00117 0.00000 0.00583 0.00417 2.64331 R3 2.63337 0.00122 0.00000 0.00491 0.00430 2.63767 R4 2.07774 0.00008 0.00000 0.00037 0.00037 2.07811 R5 2.63112 0.00080 0.00000 0.00541 0.00448 2.63560 R6 2.08276 0.00003 0.00000 0.00014 0.00014 2.08290 R7 2.81824 0.00015 0.00000 -0.01168 -0.01090 2.80734 R8 4.08258 0.00077 0.00000 0.02737 0.02717 4.10975 R9 2.08248 0.00047 0.00000 0.00039 0.00039 2.08287 R10 2.79919 0.00563 0.00000 0.07410 0.07486 2.87405 R11 4.13519 0.00048 0.00000 -0.03177 -0.03169 4.10350 R12 2.12356 0.00000 0.00000 -0.00039 -0.00039 2.12317 R13 2.12833 -0.00003 0.00000 0.00122 0.00122 2.12955 R14 2.87897 -0.00051 0.00000 -0.01231 -0.01041 2.86856 R15 2.12880 0.00022 0.00000 -0.00212 -0.00212 2.12668 R16 2.12416 0.00001 0.00000 -0.00052 -0.00052 2.12364 R17 2.66312 -0.00067 0.00000 -0.00435 -0.00396 2.65917 R18 2.66638 -0.00063 0.00000 -0.00864 -0.00816 2.65822 R19 2.66249 0.00022 0.00000 0.00986 0.00898 2.67147 R20 2.06451 -0.00006 0.00000 -0.00139 -0.00139 2.06313 R21 2.81137 -0.00028 0.00000 0.00208 0.00199 2.81336 R22 2.06518 0.00001 0.00000 -0.00117 -0.00117 2.06400 R23 2.81746 -0.00143 0.00000 -0.01487 -0.01510 2.80236 R24 2.30674 -0.00060 0.00000 -0.00126 -0.00126 2.30547 R25 2.30624 0.00016 0.00000 0.00095 0.00095 2.30719 A1 2.10415 -0.00017 0.00000 -0.00295 -0.00324 2.10091 A2 2.11087 -0.00005 0.00000 -0.00474 -0.00439 2.10648 A3 2.05769 0.00019 0.00000 0.00657 0.00614 2.06384 A4 2.10005 0.00021 0.00000 0.00055 0.00047 2.10052 A5 2.06655 -0.00037 0.00000 -0.00606 -0.00747 2.05909 A6 2.10695 0.00010 0.00000 -0.00005 0.00020 2.10715 A7 2.11445 -0.00018 0.00000 -0.01342 -0.01434 2.10011 A8 2.08011 0.00053 0.00000 0.00773 0.00923 2.08935 A9 1.60542 -0.00035 0.00000 0.05106 0.04951 1.65493 A10 2.02040 -0.00039 0.00000 0.00533 0.00525 2.02565 A11 1.69352 0.00003 0.00000 -0.03296 -0.02804 1.66548 A12 1.76249 0.00044 0.00000 -0.01934 -0.02419 1.73830 A13 2.09485 0.00004 0.00000 0.02816 0.02696 2.12181 A14 2.10046 -0.00044 0.00000 -0.03497 -0.03310 2.06736 A15 1.63476 -0.00016 0.00000 -0.04109 -0.04154 1.59321 A16 2.02694 0.00036 0.00000 -0.00470 -0.00536 2.02158 A17 1.69745 0.00021 0.00000 0.00975 0.01463 1.71208 A18 1.70813 0.00006 0.00000 0.06430 0.05903 1.76716 A19 1.92266 0.00000 0.00000 0.01399 0.01463 1.93730 A20 1.86941 -0.00033 0.00000 -0.00957 -0.00896 1.86045 A21 1.98497 0.00048 0.00000 -0.01209 -0.01410 1.97087 A22 1.85818 0.00010 0.00000 0.00306 0.00277 1.86095 A23 1.92282 -0.00034 0.00000 0.00264 0.00174 1.92457 A24 1.90060 0.00007 0.00000 0.00244 0.00448 1.90508 A25 1.97784 -0.00050 0.00000 0.01196 0.01042 1.98827 A26 1.87620 0.00031 0.00000 -0.01271 -0.01250 1.86370 A27 1.92792 0.00033 0.00000 -0.01297 -0.01230 1.91563 A28 1.90232 0.00026 0.00000 0.00956 0.01195 1.91426 A29 1.92380 -0.00021 0.00000 -0.00605 -0.00739 1.91640 A30 1.85058 -0.00015 0.00000 0.01042 0.01011 1.86069 A31 1.88407 -0.00003 0.00000 -0.00116 -0.00079 1.88328 A32 1.85772 0.00028 0.00000 0.04233 0.02898 1.88670 A33 1.53898 -0.00021 0.00000 0.08204 0.08490 1.62388 A34 1.79057 -0.00017 0.00000 -0.16168 -0.15584 1.63473 A35 2.19861 0.00041 0.00000 0.00870 0.00733 2.20593 A36 1.86558 -0.00010 0.00000 0.00607 0.00617 1.87174 A37 2.10159 -0.00027 0.00000 -0.00525 -0.00355 2.09804 A38 1.88974 0.00000 0.00000 -0.02708 -0.03787 1.85186 A39 1.59457 -0.00020 0.00000 -0.06106 -0.05733 1.53724 A40 1.69895 0.00014 0.00000 0.09299 0.09728 1.79623 A41 2.19049 0.00002 0.00000 0.00632 0.00644 2.19693 A42 1.87016 -0.00020 0.00000 -0.01288 -0.01219 1.85798 A43 2.10105 0.00024 0.00000 0.01164 0.01169 2.11274 A44 1.89993 0.00046 0.00000 0.01348 0.01254 1.91248 A45 2.02910 -0.00031 0.00000 -0.01058 -0.01083 2.01827 A46 2.35372 -0.00014 0.00000 -0.00124 -0.00161 2.35211 A47 1.90466 -0.00012 0.00000 -0.00467 -0.00539 1.89927 A48 2.02301 0.00025 0.00000 0.00788 0.00745 2.03046 A49 2.35542 -0.00013 0.00000 -0.00251 -0.00276 2.35266 D1 0.00324 0.00009 0.00000 0.00869 0.00912 0.01237 D2 -2.99078 0.00051 0.00000 0.05102 0.05386 -2.93691 D3 2.99129 -0.00022 0.00000 0.00016 -0.00171 2.98958 D4 -0.00273 0.00019 0.00000 0.04249 0.04303 0.04030 D5 0.04748 -0.00025 0.00000 -0.00292 -0.00275 0.04473 D6 -2.68932 -0.00006 0.00000 -0.00322 -0.00445 -2.69377 D7 1.78308 -0.00046 0.00000 -0.01193 -0.00761 1.77547 D8 -2.93995 0.00007 0.00000 0.00547 0.00801 -2.93194 D9 0.60643 0.00027 0.00000 0.00517 0.00632 0.61275 D10 -1.20435 -0.00013 0.00000 -0.00354 0.00315 -1.20120 D11 2.94033 0.00005 0.00000 -0.00857 -0.01049 2.92984 D12 -0.58327 0.00002 0.00000 -0.04415 -0.04485 -0.62812 D13 1.18528 -0.00009 0.00000 -0.00017 -0.00630 1.17897 D14 -0.05309 0.00046 0.00000 0.03389 0.03441 -0.01868 D15 2.70650 0.00042 0.00000 -0.00170 0.00005 2.70655 D16 -1.80814 0.00031 0.00000 0.04228 0.03859 -1.76954 D17 -2.77646 0.00011 0.00000 -0.02322 -0.02183 -2.79829 D18 1.49261 0.00017 0.00000 -0.02876 -0.02763 1.46498 D19 -0.60810 0.00003 0.00000 -0.01779 -0.01870 -0.62680 D20 0.74870 0.00027 0.00000 -0.01920 -0.01895 0.72975 D21 -1.26541 0.00033 0.00000 -0.02473 -0.02475 -1.29016 D22 2.91706 0.00018 0.00000 -0.01376 -0.01582 2.90124 D23 -1.05634 0.00011 0.00000 0.02766 0.02471 -1.03163 D24 -3.07045 0.00018 0.00000 0.02212 0.01891 -3.05154 D25 1.11201 0.00003 0.00000 0.03309 0.02785 1.13986 D26 1.10639 -0.00010 0.00000 -0.22246 -0.21886 0.88753 D27 -1.13271 -0.00003 0.00000 -0.19465 -0.19482 -1.32752 D28 3.04085 -0.00026 0.00000 -0.20616 -0.20493 2.83592 D29 -3.05238 -0.00034 0.00000 -0.23143 -0.22911 3.00170 D30 0.99171 -0.00027 0.00000 -0.20362 -0.20507 0.78665 D31 -1.11792 -0.00050 0.00000 -0.21513 -0.21518 -1.33310 D32 -0.99228 -0.00063 0.00000 -0.23995 -0.23632 -1.22860 D33 3.05181 -0.00056 0.00000 -0.21215 -0.21227 2.83953 D34 0.94217 -0.00079 0.00000 -0.22366 -0.22239 0.71979 D35 0.53055 0.00035 0.00000 0.02800 0.02878 0.55933 D36 -1.57259 0.00012 0.00000 0.01733 0.01598 -1.55661 D37 2.69898 -0.00005 0.00000 0.01887 0.01722 2.71620 D38 -2.97879 0.00025 0.00000 0.00103 0.00368 -2.97511 D39 1.20125 0.00003 0.00000 -0.00964 -0.00912 1.19213 D40 -0.81035 -0.00014 0.00000 -0.00809 -0.00789 -0.81825 D41 -1.19657 0.00061 0.00000 0.04517 0.05092 -1.14565 D42 2.98348 0.00038 0.00000 0.03450 0.03812 3.02160 D43 0.97187 0.00022 0.00000 0.03605 0.03935 1.01122 D44 -0.96435 -0.00042 0.00000 -0.21387 -0.21664 -1.18099 D45 1.25411 -0.00001 0.00000 -0.16852 -0.16665 1.08746 D46 -2.92094 -0.00035 0.00000 -0.16968 -0.17078 -3.09172 D47 -3.07455 -0.00046 0.00000 -0.23637 -0.23837 2.97027 D48 -0.85608 -0.00004 0.00000 -0.19102 -0.18838 -1.04446 D49 1.25205 -0.00039 0.00000 -0.19218 -0.19251 1.05954 D50 1.15323 -0.00090 0.00000 -0.24763 -0.25096 0.90227 D51 -2.91149 -0.00048 0.00000 -0.20228 -0.20098 -3.11247 D52 -0.80336 -0.00082 0.00000 -0.20344 -0.20510 -1.00846 D53 0.04923 -0.00030 0.00000 -0.00071 -0.00062 0.04861 D54 2.13751 -0.00005 0.00000 -0.00249 -0.00132 2.13619 D55 -2.12144 -0.00020 0.00000 0.01219 0.01361 -2.10783 D56 2.21751 -0.00020 0.00000 0.01085 0.00954 2.22705 D57 -1.97740 0.00005 0.00000 0.00907 0.00885 -1.96856 D58 0.04683 -0.00011 0.00000 0.02375 0.02378 0.07061 D59 -2.03382 -0.00023 0.00000 0.01744 0.01651 -2.01732 D60 0.05445 0.00002 0.00000 0.01566 0.01581 0.07026 D61 2.07868 -0.00013 0.00000 0.03034 0.03074 2.10942 D62 0.02649 -0.00038 0.00000 -0.02999 -0.02796 -0.00147 D63 -3.08826 -0.00066 0.00000 -0.08170 -0.07827 3.11665 D64 -0.02048 0.00032 0.00000 0.02844 0.02614 0.00565 D65 3.13319 0.00015 0.00000 -0.01908 -0.02242 3.11078 D66 -0.07832 0.00007 0.00000 0.24687 0.24636 0.16804 D67 1.76207 -0.00019 0.00000 0.14585 0.14324 1.90531 D68 -1.89434 -0.00001 0.00000 0.15832 0.15754 -1.73680 D69 -1.82316 -0.00005 0.00000 0.10251 0.10497 -1.71820 D70 0.01722 -0.00031 0.00000 0.00149 0.00184 0.01907 D71 2.64400 -0.00013 0.00000 0.01396 0.01614 2.66015 D72 1.82575 -0.00004 0.00000 0.08538 0.08577 1.91152 D73 -2.61704 -0.00030 0.00000 -0.01564 -0.01735 -2.63440 D74 0.00973 -0.00012 0.00000 -0.00317 -0.00305 0.00668 D75 1.95698 0.00009 0.00000 -0.03365 -0.04091 1.91607 D76 -1.19997 0.00031 0.00000 0.02686 0.02051 -1.17946 D77 0.00623 -0.00012 0.00000 -0.01538 -0.01408 -0.00786 D78 3.13246 0.00010 0.00000 0.04513 0.04734 -3.10338 D79 -2.66195 -0.00034 0.00000 -0.03598 -0.03542 -2.69736 D80 0.46429 -0.00012 0.00000 0.02453 0.02601 0.49030 D81 -1.97317 0.00031 0.00000 0.01752 0.02586 -1.94731 D82 1.13446 0.00066 0.00000 0.08282 0.08963 1.22408 D83 -0.02267 0.00031 0.00000 0.02062 0.01922 -0.00345 D84 3.08495 0.00067 0.00000 0.08592 0.08299 -3.11524 D85 2.63571 0.00041 0.00000 0.03097 0.03131 2.66703 D86 -0.53985 0.00077 0.00000 0.09627 0.09508 -0.44477 Item Value Threshold Converged? Maximum Force 0.005626 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.633455 0.001800 NO RMS Displacement 0.134581 0.001200 NO Predicted change in Energy=-2.372503D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022158 1.495027 5.712021 2 1 0 -0.957356 1.914034 5.313958 3 6 0 1.027271 2.339591 6.088846 4 1 0 0.921407 3.430641 6.000995 5 6 0 0.219778 0.121160 5.665139 6 1 0 -0.507910 -0.556185 5.189143 7 6 0 2.270210 1.762782 6.348823 8 1 0 3.179858 2.375907 6.455946 9 6 0 1.138402 -0.498869 6.654398 10 1 0 1.508091 -1.495653 6.290974 11 1 0 0.527137 -0.699503 7.579615 12 6 0 2.309688 0.396525 7.015802 13 1 0 2.319900 0.577338 8.126525 14 1 0 3.275560 -0.120569 6.765629 15 8 0 3.615647 -0.857090 4.328962 16 6 0 2.510587 1.221459 4.259682 17 6 0 1.552850 0.228759 3.950195 18 1 0 2.495677 2.261587 3.928247 19 1 0 0.671230 0.364346 3.319866 20 6 0 2.264100 -1.071491 4.001120 21 6 0 3.807253 0.527142 4.489912 22 8 0 1.946980 -2.232615 3.802036 23 8 0 4.929292 0.884814 4.811982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099371 0.000000 3 C 1.398780 2.172624 0.000000 4 H 2.172654 2.510352 1.099689 0.000000 5 C 1.395794 2.173331 2.398543 3.399669 0.000000 6 H 2.171826 2.513873 3.398788 4.312404 1.102224 7 C 2.394193 3.392787 1.394702 2.173018 2.714152 8 H 3.403274 4.316712 2.183967 2.533781 3.804120 9 C 2.492107 3.465701 2.896386 3.989370 1.485578 10 H 3.408961 4.319602 3.870548 4.969574 2.159979 11 H 2.933529 3.763973 3.421785 4.439097 2.105511 12 C 2.888608 3.984054 2.505862 3.487552 2.503566 13 H 3.486720 4.520807 2.988069 3.822957 3.267573 14 H 3.820364 4.915743 3.400768 4.328717 3.256888 15 O 4.547410 5.437068 4.473885 5.332848 3.778131 16 C 2.932393 3.690229 2.606969 3.230813 2.904096 17 C 2.681066 3.316796 3.050520 3.854420 2.174785 18 H 3.179459 3.736901 2.613521 2.853296 3.574625 19 H 2.735257 3.005033 3.419884 4.080834 2.400677 20 C 3.839424 4.584177 4.186147 5.106028 2.893204 21 C 4.134579 5.030310 3.683729 4.363690 3.796836 22 O 4.628268 5.283538 5.194269 6.161144 3.463327 23 O 5.069446 5.996991 4.355746 4.894705 4.846707 6 7 8 9 10 6 H 0.000000 7 C 3.800055 0.000000 8 H 4.878686 1.102205 0.000000 9 C 2.204678 2.547436 3.531467 0.000000 10 H 2.482115 3.346875 4.220308 1.123533 0.000000 11 H 2.608873 3.258220 4.213989 1.126909 1.804639 12 C 3.490444 1.520881 2.233514 1.517977 2.179053 13 H 4.231973 2.137281 2.601002 2.172859 2.885407 14 H 4.121858 2.175194 2.517430 2.173229 2.289127 15 O 4.223053 3.571242 3.894386 3.416536 2.949415 16 C 3.624257 2.171479 2.569873 3.252243 3.537491 17 C 2.529399 2.936196 3.679155 2.830888 2.907722 18 H 4.307114 2.481699 2.621152 4.110258 4.546940 19 H 2.394147 3.699587 4.491613 3.475988 3.603806 20 C 3.059572 3.680333 4.330050 2.938534 2.448448 21 C 4.503682 2.710140 2.770712 3.586149 3.552699 22 O 3.280391 4.749084 5.459093 3.434479 2.632593 23 O 5.637543 3.194280 2.826039 4.436206 4.422517 11 12 13 14 15 11 H 0.000000 12 C 2.167175 0.000000 13 H 2.267913 1.125390 0.000000 14 H 2.924306 1.123780 1.803441 0.000000 15 O 4.486699 3.239783 4.261224 2.568164 0.000000 16 C 4.318116 2.883934 3.924758 2.943806 2.355063 17 C 3.884127 3.162103 4.260470 3.319100 2.361708 18 H 5.096636 3.611932 4.526934 3.785977 3.337822 19 H 4.392949 4.042960 5.086005 4.346373 3.343618 20 C 3.995128 3.353425 4.443053 3.093512 1.407170 21 C 4.670126 2.939368 3.929337 2.425101 1.406669 22 O 4.317000 4.168001 5.170697 3.874112 2.225797 23 O 5.435883 3.457973 4.229618 2.749975 2.234547 16 17 18 19 20 16 C 0.000000 17 C 1.413681 0.000000 18 H 1.091760 2.240936 0.000000 19 H 2.236321 1.092224 2.701529 0.000000 20 C 2.320609 1.482943 3.341908 2.250105 0.000000 21 C 1.488766 2.337234 2.245885 3.351142 2.275053 22 O 3.529550 2.497129 4.529333 2.933298 1.220004 23 O 2.503697 3.545905 2.932401 4.541849 3.404097 21 22 23 21 C 0.000000 22 O 3.398537 0.000000 23 O 1.220913 4.430863 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.342651 0.521001 -0.723843 2 1 0 2.985548 0.944686 -1.508568 3 6 0 2.250165 -0.864701 -0.556923 4 1 0 2.828826 -1.541917 -1.201785 5 6 0 1.456978 1.332602 -0.013120 6 1 0 1.361946 2.402538 -0.260311 7 6 0 1.244347 -1.357944 0.273880 8 1 0 0.988705 -2.429849 0.296739 9 6 0 1.034063 0.938871 1.355478 10 1 0 0.085694 1.464090 1.650551 11 1 0 1.836454 1.303515 2.057708 12 6 0 0.875851 -0.562226 1.516508 13 1 0 1.543604 -0.926890 2.345741 14 1 0 -0.178053 -0.803224 1.823245 15 8 0 -2.062990 -0.010623 0.269455 16 6 0 -0.291082 -0.706986 -1.116815 17 6 0 -0.300962 0.706599 -1.130016 18 1 0 0.071680 -1.359660 -1.913282 19 1 0 0.039840 1.341420 -1.950875 20 6 0 -1.419071 1.127061 -0.251287 21 6 0 -1.408764 -1.147928 -0.237736 22 8 0 -1.894501 2.200682 0.079944 23 8 0 -1.826172 -2.229159 0.146112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2166882 0.8899942 0.6822173 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0948137258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999140 0.041385 0.000437 0.002528 Ang= 4.75 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) = -0.484399009077E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001472811 -0.001112268 0.001058454 2 1 0.000096166 0.000060663 0.000213603 3 6 0.000172662 -0.001762705 -0.002794141 4 1 -0.000189858 -0.000021022 0.000134087 5 6 -0.002668218 0.000758536 -0.003869856 6 1 -0.001012236 -0.000040577 0.001126114 7 6 -0.003993074 -0.018036567 0.009160721 8 1 -0.001051276 -0.001015803 -0.000013980 9 6 -0.000268696 0.002264727 0.001725825 10 1 -0.000252659 0.000309907 -0.000458289 11 1 0.000623337 -0.001028022 0.000463643 12 6 0.004271879 0.017790102 -0.007755024 13 1 -0.000287594 0.000158067 -0.000934139 14 1 0.000013853 0.000968707 0.000106028 15 8 0.002944986 -0.001000887 0.000610585 16 6 0.002345290 -0.002754600 -0.000197861 17 6 0.002075631 0.009717073 0.003440347 18 1 -0.001227050 0.000321796 0.000989319 19 1 0.000234949 -0.000397748 -0.000402001 20 6 -0.001574760 -0.003784008 -0.002905479 21 6 -0.000716792 0.001403731 0.001802364 22 8 -0.001555743 -0.002845444 0.000263497 23 8 0.000546393 0.000046342 -0.001763817 ------------------------------------------------------------------- Cartesian Forces: Max 0.018036567 RMS 0.003913113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019034828 RMS 0.001829989 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 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10293 0.00033 0.00474 0.00737 0.01067 Eigenvalues --- 0.01113 0.01403 0.01664 0.01839 0.02038 Eigenvalues --- 0.02179 0.02767 0.03098 0.03171 0.03194 Eigenvalues --- 0.03381 0.03494 0.03727 0.03815 0.04019 Eigenvalues --- 0.04077 0.04327 0.04506 0.04772 0.06077 Eigenvalues --- 0.06401 0.06767 0.07261 0.07787 0.08267 Eigenvalues --- 0.09663 0.09940 0.10510 0.10721 0.11749 Eigenvalues --- 0.12515 0.13693 0.15458 0.17580 0.21774 Eigenvalues --- 0.24133 0.29252 0.30474 0.31833 0.32547 Eigenvalues --- 0.36841 0.38612 0.39385 0.39944 0.40074 Eigenvalues --- 0.40341 0.40507 0.40831 0.40922 0.41085 Eigenvalues --- 0.43934 0.44354 0.47127 0.51017 0.70890 Eigenvalues --- 0.73439 0.94855 0.96178 Eigenvectors required to have negative eigenvalues: R11 R8 R2 R3 D73 1 0.62438 0.57157 0.13425 -0.13414 -0.12938 R19 D15 R5 D6 D85 1 -0.11716 0.11691 -0.11527 -0.11371 0.10550 RFO step: Lambda0=6.094542030D-06 Lambda=-3.21635631D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04119374 RMS(Int)= 0.00080639 Iteration 2 RMS(Cart)= 0.00111842 RMS(Int)= 0.00024633 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00024633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07751 -0.00014 0.00000 0.00019 0.00019 2.07770 R2 2.64331 -0.00285 0.00000 -0.00460 -0.00482 2.63849 R3 2.63767 -0.00346 0.00000 0.00015 0.00002 2.63768 R4 2.07811 -0.00001 0.00000 -0.00027 -0.00027 2.07784 R5 2.63560 -0.00071 0.00000 -0.00043 -0.00050 2.63510 R6 2.08290 0.00021 0.00000 0.00020 0.00020 2.08310 R7 2.80734 0.00060 0.00000 0.00738 0.00756 2.81489 R8 4.10975 -0.00021 0.00000 -0.00894 -0.00887 4.10087 R9 2.08287 -0.00143 0.00000 0.00091 0.00091 2.08377 R10 2.87405 -0.01903 0.00000 -0.06464 -0.06470 2.80935 R11 4.10350 -0.00041 0.00000 -0.00872 -0.00873 4.09477 R12 2.12317 -0.00021 0.00000 -0.00014 -0.00014 2.12303 R13 2.12955 0.00023 0.00000 -0.00071 -0.00071 2.12884 R14 2.86856 0.00214 0.00000 0.01000 0.01013 2.87869 R15 2.12668 -0.00090 0.00000 0.00134 0.00134 2.12801 R16 2.12364 -0.00046 0.00000 0.00098 0.00098 2.12461 R17 2.65917 0.00280 0.00000 0.00598 0.00606 2.66522 R18 2.65822 0.00215 0.00000 0.00446 0.00460 2.66281 R19 2.67147 -0.00290 0.00000 -0.00580 -0.00584 2.66563 R20 2.06313 0.00002 0.00000 0.00091 0.00091 2.06403 R21 2.81336 0.00055 0.00000 -0.00157 -0.00156 2.81180 R22 2.06400 -0.00001 0.00000 0.00105 0.00105 2.06505 R23 2.80236 0.00439 0.00000 0.01135 0.01127 2.81362 R24 2.30547 0.00307 0.00000 0.00161 0.00161 2.30708 R25 2.30719 0.00005 0.00000 -0.00031 -0.00031 2.30688 A1 2.10091 0.00046 0.00000 0.00004 0.00002 2.10093 A2 2.10648 0.00046 0.00000 -0.00062 -0.00054 2.10594 A3 2.06384 -0.00094 0.00000 -0.00022 -0.00032 2.06352 A4 2.10052 -0.00061 0.00000 0.00157 0.00155 2.10207 A5 2.05909 0.00083 0.00000 -0.00051 -0.00061 2.05848 A6 2.10715 -0.00009 0.00000 0.00180 0.00176 2.10891 A7 2.10011 -0.00022 0.00000 -0.00279 -0.00277 2.09734 A8 2.08935 -0.00154 0.00000 -0.00944 -0.00945 2.07990 A9 1.65493 0.00092 0.00000 -0.01611 -0.01630 1.63863 A10 2.02565 0.00177 0.00000 0.00821 0.00815 2.03381 A11 1.66548 0.00074 0.00000 0.03204 0.03239 1.69787 A12 1.73830 -0.00172 0.00000 -0.00497 -0.00546 1.73284 A13 2.12181 -0.00040 0.00000 -0.01519 -0.01533 2.10649 A14 2.06736 0.00207 0.00000 0.02473 0.02492 2.09228 A15 1.59321 -0.00031 0.00000 0.01380 0.01383 1.60704 A16 2.02158 -0.00165 0.00000 -0.00493 -0.00501 2.01657 A17 1.71208 -0.00046 0.00000 -0.01132 -0.01094 1.70114 A18 1.76716 0.00084 0.00000 -0.01446 -0.01515 1.75201 A19 1.93730 -0.00018 0.00000 -0.00815 -0.00811 1.92919 A20 1.86045 0.00106 0.00000 0.00951 0.00956 1.87001 A21 1.97087 -0.00106 0.00000 0.00612 0.00597 1.97684 A22 1.86095 -0.00037 0.00000 -0.00473 -0.00473 1.85622 A23 1.92457 0.00074 0.00000 -0.00150 -0.00156 1.92301 A24 1.90508 -0.00015 0.00000 -0.00143 -0.00135 1.90372 A25 1.98827 0.00120 0.00000 -0.00377 -0.00410 1.98417 A26 1.86370 -0.00026 0.00000 0.00992 0.00996 1.87367 A27 1.91563 -0.00115 0.00000 0.00470 0.00483 1.92046 A28 1.91426 -0.00089 0.00000 -0.00987 -0.00957 1.90469 A29 1.91640 0.00077 0.00000 0.00336 0.00328 1.91969 A30 1.86069 0.00024 0.00000 -0.00442 -0.00451 1.85618 A31 1.88328 -0.00074 0.00000 0.00064 0.00079 1.88407 A32 1.88670 -0.00044 0.00000 -0.01526 -0.01647 1.87023 A33 1.62388 0.00015 0.00000 -0.03234 -0.03265 1.59123 A34 1.63473 0.00055 0.00000 0.06568 0.06624 1.70097 A35 2.20593 -0.00098 0.00000 -0.00917 -0.00952 2.19641 A36 1.87174 0.00063 0.00000 -0.00289 -0.00291 1.86884 A37 2.09804 0.00030 0.00000 0.00906 0.00940 2.10745 A38 1.85186 -0.00014 0.00000 0.02480 0.02419 1.87605 A39 1.53724 -0.00049 0.00000 0.00969 0.00958 1.54682 A40 1.79623 0.00041 0.00000 -0.02579 -0.02571 1.77052 A41 2.19693 0.00052 0.00000 0.00713 0.00699 2.20392 A42 1.85798 0.00098 0.00000 0.00747 0.00758 1.86556 A43 2.11274 -0.00143 0.00000 -0.02110 -0.02110 2.09164 A44 1.91248 -0.00150 0.00000 -0.00900 -0.00916 1.90332 A45 2.01827 0.00141 0.00000 0.00841 0.00841 2.02668 A46 2.35211 0.00009 0.00000 0.00107 0.00106 2.35317 A47 1.89927 0.00063 0.00000 0.00362 0.00340 1.90267 A48 2.03046 -0.00052 0.00000 -0.00124 -0.00150 2.02896 A49 2.35266 -0.00008 0.00000 -0.00084 -0.00110 2.35156 D1 0.01237 -0.00034 0.00000 -0.00082 -0.00071 0.01166 D2 -2.93691 -0.00110 0.00000 -0.01758 -0.01724 -2.95415 D3 2.98958 -0.00039 0.00000 -0.00633 -0.00637 2.98321 D4 0.04030 -0.00115 0.00000 -0.02308 -0.02290 0.01740 D5 0.04473 -0.00073 0.00000 -0.02088 -0.02080 0.02393 D6 -2.69377 -0.00115 0.00000 -0.01138 -0.01137 -2.70514 D7 1.77547 0.00066 0.00000 0.00642 0.00678 1.78225 D8 -2.93194 -0.00068 0.00000 -0.01542 -0.01517 -2.94711 D9 0.61275 -0.00110 0.00000 -0.00592 -0.00574 0.60700 D10 -1.20120 0.00071 0.00000 0.01188 0.01240 -1.18880 D11 2.92984 0.00018 0.00000 0.01152 0.01139 2.94124 D12 -0.62812 -0.00014 0.00000 0.02329 0.02326 -0.60487 D13 1.17897 0.00097 0.00000 0.01825 0.01782 1.19680 D14 -0.01868 -0.00053 0.00000 -0.00528 -0.00518 -0.02385 D15 2.70655 -0.00084 0.00000 0.00650 0.00668 2.71323 D16 -1.76954 0.00027 0.00000 0.00146 0.00125 -1.76829 D17 -2.79829 0.00035 0.00000 0.01153 0.01159 -2.78671 D18 1.46498 0.00028 0.00000 0.01593 0.01600 1.48098 D19 -0.62680 0.00039 0.00000 0.00785 0.00772 -0.61908 D20 0.72975 0.00036 0.00000 0.02289 0.02295 0.75270 D21 -1.29016 0.00029 0.00000 0.02729 0.02736 -1.26280 D22 2.90124 0.00040 0.00000 0.01921 0.01908 2.92033 D23 -1.03163 -0.00005 0.00000 -0.01333 -0.01354 -1.04517 D24 -3.05154 -0.00012 0.00000 -0.00893 -0.00913 -3.06068 D25 1.13986 -0.00001 0.00000 -0.01701 -0.01741 1.12245 D26 0.88753 0.00027 0.00000 0.05716 0.05766 0.94519 D27 -1.32752 -0.00010 0.00000 0.04205 0.04210 -1.28542 D28 2.83592 0.00146 0.00000 0.06400 0.06398 2.89990 D29 3.00170 0.00031 0.00000 0.05672 0.05703 3.05872 D30 0.78665 -0.00005 0.00000 0.04160 0.04147 0.82811 D31 -1.33310 0.00150 0.00000 0.06355 0.06335 -1.26975 D32 -1.22860 0.00198 0.00000 0.07193 0.07233 -1.15627 D33 2.83953 0.00161 0.00000 0.05682 0.05677 2.89630 D34 0.71979 0.00317 0.00000 0.07877 0.07865 0.79844 D35 0.55933 -0.00060 0.00000 -0.01889 -0.01883 0.54050 D36 -1.55661 -0.00004 0.00000 -0.01109 -0.01120 -1.56781 D37 2.71620 0.00040 0.00000 -0.01359 -0.01378 2.70242 D38 -2.97511 -0.00066 0.00000 -0.01074 -0.01048 -2.98559 D39 1.19213 -0.00010 0.00000 -0.00293 -0.00284 1.18929 D40 -0.81825 0.00034 0.00000 -0.00543 -0.00542 -0.82367 D41 -1.14565 -0.00129 0.00000 -0.03351 -0.03295 -1.17860 D42 3.02160 -0.00072 0.00000 -0.02570 -0.02532 2.99628 D43 1.01122 -0.00029 0.00000 -0.02821 -0.02790 0.98332 D44 -1.18099 0.00027 0.00000 0.05774 0.05720 -1.12379 D45 1.08746 -0.00090 0.00000 0.02712 0.02739 1.11486 D46 -3.09172 -0.00053 0.00000 0.03936 0.03917 -3.05254 D47 2.97027 0.00079 0.00000 0.07198 0.07160 3.04187 D48 -1.04446 -0.00037 0.00000 0.04136 0.04180 -1.00266 D49 1.05954 0.00000 0.00000 0.05360 0.05358 1.11312 D50 0.90227 0.00244 0.00000 0.08451 0.08393 0.98619 D51 -3.11247 0.00128 0.00000 0.05389 0.05412 -3.05834 D52 -1.00846 0.00165 0.00000 0.06613 0.06590 -0.94256 D53 0.04861 0.00022 0.00000 0.00733 0.00735 0.05596 D54 2.13619 0.00004 0.00000 0.01048 0.01057 2.14677 D55 -2.10783 0.00026 0.00000 0.00130 0.00145 -2.10638 D56 2.22705 -0.00023 0.00000 0.00000 -0.00010 2.22695 D57 -1.96856 -0.00041 0.00000 0.00314 0.00313 -1.96543 D58 0.07061 -0.00019 0.00000 -0.00603 -0.00600 0.06461 D59 -2.01732 -0.00034 0.00000 -0.00743 -0.00751 -2.02482 D60 0.07026 -0.00052 0.00000 -0.00429 -0.00428 0.06598 D61 2.10942 -0.00030 0.00000 -0.01347 -0.01340 2.09602 D62 -0.00147 0.00011 0.00000 -0.00263 -0.00251 -0.00398 D63 3.11665 0.00023 0.00000 0.01464 0.01494 3.13159 D64 0.00565 0.00008 0.00000 0.01182 0.01169 0.01735 D65 3.11078 0.00061 0.00000 0.04740 0.04730 -3.12511 D66 0.16804 0.00042 0.00000 -0.06741 -0.06749 0.10055 D67 1.90531 -0.00011 0.00000 -0.03245 -0.03251 1.87279 D68 -1.73680 -0.00038 0.00000 -0.05182 -0.05186 -1.78866 D69 -1.71820 0.00118 0.00000 -0.00421 -0.00410 -1.72230 D70 0.01907 0.00064 0.00000 0.03075 0.03087 0.04994 D71 2.66015 0.00037 0.00000 0.01138 0.01152 2.67167 D72 1.91152 0.00111 0.00000 -0.00091 -0.00095 1.91058 D73 -2.63440 0.00058 0.00000 0.03405 0.03403 -2.60037 D74 0.00668 0.00031 0.00000 0.01468 0.01468 0.02136 D75 1.91607 -0.00041 0.00000 -0.01035 -0.01080 1.90526 D76 -1.17946 -0.00108 0.00000 -0.05531 -0.05578 -1.23523 D77 -0.00786 -0.00025 0.00000 -0.01688 -0.01678 -0.02463 D78 -3.10338 -0.00092 0.00000 -0.06185 -0.06175 3.11805 D79 -2.69736 0.00012 0.00000 -0.00802 -0.00773 -2.70510 D80 0.49030 -0.00055 0.00000 -0.05298 -0.05270 0.43759 D81 -1.94731 -0.00063 0.00000 -0.02753 -0.02684 -1.97415 D82 1.22408 -0.00080 0.00000 -0.04956 -0.04902 1.17507 D83 -0.00345 -0.00027 0.00000 -0.00795 -0.00803 -0.01148 D84 -3.11524 -0.00043 0.00000 -0.02998 -0.03021 3.13773 D85 2.66703 0.00011 0.00000 -0.01689 -0.01683 2.65020 D86 -0.44477 -0.00005 0.00000 -0.03892 -0.03901 -0.48378 Item Value Threshold Converged? Maximum Force 0.019035 0.000450 NO RMS Force 0.001830 0.000300 NO Maximum Displacement 0.174396 0.001800 NO RMS Displacement 0.041111 0.001200 NO Predicted change in Energy=-1.794243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041382 1.471588 5.702853 2 1 0 -0.981007 1.874503 5.298378 3 6 0 0.992395 2.332034 6.077537 4 1 0 0.873039 3.420912 5.982137 5 6 0 0.222832 0.101710 5.659375 6 1 0 -0.502078 -0.587881 5.196662 7 6 0 2.236361 1.772010 6.366279 8 1 0 3.127871 2.410534 6.482081 9 6 0 1.161001 -0.488670 6.654426 10 1 0 1.555898 -1.474269 6.287252 11 1 0 0.563009 -0.712465 7.582546 12 6 0 2.314782 0.437596 7.016891 13 1 0 2.316772 0.606370 8.130267 14 1 0 3.294964 -0.054477 6.769598 15 8 0 3.591849 -0.902512 4.305903 16 6 0 2.554785 1.216493 4.296187 17 6 0 1.567749 0.265032 3.964143 18 1 0 2.559921 2.265539 3.992107 19 1 0 0.698110 0.432079 3.323839 20 6 0 2.229210 -1.068752 3.982266 21 6 0 3.829790 0.474188 4.489332 22 8 0 1.860823 -2.214952 3.779774 23 8 0 4.976803 0.792527 4.759982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099471 0.000000 3 C 1.396227 2.170423 0.000000 4 H 2.171182 2.509262 1.099546 0.000000 5 C 1.395802 2.173094 2.396129 3.397653 0.000000 6 H 2.170226 2.510588 3.396365 4.310260 1.102331 7 C 2.391338 3.391514 1.394436 2.173728 2.709965 8 H 3.396024 4.309450 2.174874 2.520928 3.800890 9 C 2.488740 3.465783 2.884026 3.977403 1.489576 10 H 3.401602 4.316020 3.853500 4.951989 2.157546 11 H 2.944252 3.780715 3.423215 4.443223 2.115936 12 C 2.889177 3.984998 2.493991 3.471242 2.516332 13 H 3.493112 4.528035 2.990919 3.823673 3.277892 14 H 3.820735 4.916235 3.387655 4.308613 3.270318 15 O 4.559406 5.441307 4.511999 5.375285 3.767044 16 C 2.963758 3.733522 2.618912 3.245021 2.922161 17 C 2.658607 3.296473 3.011638 3.809791 2.170089 18 H 3.213065 3.794394 2.609709 2.853188 3.594986 19 H 2.699469 2.966281 3.358465 4.003782 2.406192 20 C 3.816979 4.549768 4.181533 5.098605 2.865001 21 C 4.177727 5.075352 3.744970 4.433287 3.810234 22 O 4.572438 5.206323 5.168072 6.130995 3.403357 23 O 5.150951 6.079147 4.470071 5.024236 4.887369 6 7 8 9 10 6 H 0.000000 7 C 3.799491 0.000000 8 H 4.880504 1.102685 0.000000 9 C 2.213764 2.519941 3.507658 0.000000 10 H 2.492055 3.317770 4.195325 1.123461 0.000000 11 H 2.615793 3.232959 4.188396 1.126536 1.801099 12 C 3.507069 1.486643 2.199914 1.523338 2.182545 13 H 4.240069 2.115854 2.574763 2.170950 2.881786 14 H 4.144414 2.149269 2.487340 2.180730 2.296261 15 O 4.201509 3.638071 3.990902 3.405267 2.897887 16 C 3.662107 2.166858 2.555835 3.226687 3.493182 17 C 2.555533 2.913465 3.657481 2.823320 2.902093 18 H 4.355318 2.446416 2.558039 4.078062 4.501324 19 H 2.447087 3.663068 4.448878 3.486382 3.626538 20 C 3.027528 3.708570 4.377453 2.935644 2.435314 21 C 4.515903 2.783215 2.865863 3.568916 3.492791 22 O 3.199724 4.767274 5.504816 3.425409 2.632307 23 O 5.666952 3.324093 3.000353 4.448677 4.378757 11 12 13 14 15 11 H 0.000000 12 C 2.170556 0.000000 13 H 2.261639 1.126097 0.000000 14 H 2.925305 1.124298 1.801387 0.000000 15 O 4.466136 3.282719 4.304451 2.622422 0.000000 16 C 4.299791 2.840161 3.889611 2.877671 2.359190 17 C 3.880443 3.147556 4.246661 3.309975 2.361554 18 H 5.074191 3.542710 4.465012 3.692860 3.346624 19 H 4.411894 4.031413 5.074662 4.342078 3.334563 20 C 3.983111 3.389005 4.474328 3.151793 1.410376 21 C 4.652738 2.947057 3.945009 2.401070 1.409101 22 O 4.289856 4.209634 5.205241 3.957709 2.235120 23 O 5.451004 3.507987 4.297585 2.754007 2.235496 16 17 18 19 20 16 C 0.000000 17 C 1.410592 0.000000 18 H 1.092240 2.233208 0.000000 19 H 2.237858 1.092779 2.697128 0.000000 20 C 2.329569 1.488905 3.350666 2.242830 0.000000 21 C 1.487938 2.331608 2.251386 3.341791 2.280271 22 O 3.538797 2.504038 4.539673 2.926867 1.220855 23 O 2.502204 3.540234 2.932697 4.527653 3.408587 21 22 23 21 C 0.000000 22 O 3.407606 0.000000 23 O 1.220750 4.440166 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.348916 0.529891 -0.713719 2 1 0 2.987706 0.978308 -1.488124 3 6 0 2.258751 -0.857857 -0.589315 4 1 0 2.833767 -1.515540 -1.257008 5 6 0 1.461101 1.317697 0.020727 6 1 0 1.376746 2.397126 -0.186273 7 6 0 1.270708 -1.376073 0.247149 8 1 0 1.032919 -2.452771 0.237524 9 6 0 1.038933 0.865110 1.375636 10 1 0 0.082814 1.370563 1.679804 11 1 0 1.826547 1.212706 2.102220 12 6 0 0.892184 -0.647102 1.486273 13 1 0 1.557410 -1.022898 2.313524 14 1 0 -0.160075 -0.910532 1.781910 15 8 0 -2.076825 0.048366 0.270726 16 6 0 -0.309286 -0.726781 -1.086010 17 6 0 -0.274468 0.683042 -1.116946 18 1 0 0.050622 -1.392903 -1.873243 19 1 0 0.075049 1.303130 -1.946099 20 6 0 -1.386754 1.162293 -0.250934 21 6 0 -1.459608 -1.116683 -0.226535 22 8 0 -1.808929 2.259123 0.079551 23 8 0 -1.952542 -2.178540 0.119450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210010 0.8827727 0.6759697 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7138740617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.007567 -0.000115 0.010630 Ang= -1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501246249216E-01 A.U. after 15 cycles NFock= 14 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 -0.000397601 -0.000441205 -0.000785752 2 1 -0.000101405 0.000062466 0.000225485 3 6 -0.000884426 -0.000102805 -0.000762229 4 1 0.000031616 -0.000031290 0.000096561 5 6 0.000660372 0.000937154 -0.000440349 6 1 0.000496901 -0.000407948 0.000694172 7 6 0.000770384 0.002399722 -0.001056894 8 1 -0.000257137 0.000518159 -0.000134547 9 6 -0.000135883 0.000380177 0.000480938 10 1 0.000090447 0.000170473 -0.000271992 11 1 0.000185104 -0.000217709 -0.000036023 12 6 -0.000122158 -0.002698731 0.000873769 13 1 -0.000021173 -0.000202808 0.000061355 14 1 -0.000028092 -0.000381826 0.000458082 15 8 -0.000246076 -0.000530125 0.000045051 16 6 0.000282791 -0.000907896 0.000525251 17 6 -0.001086863 0.000004660 0.000467658 18 1 0.000340837 0.000063460 0.000040433 19 1 0.000009033 0.000731986 0.000133295 20 6 0.000140955 -0.000119671 -0.000439987 21 6 0.000075707 0.000373801 -0.000240243 22 8 0.000514009 0.000761770 0.000183534 23 8 -0.000317343 -0.000361813 -0.000117570 ------------------------------------------------------------------- Cartesian Forces: Max 0.002698731 RMS 0.000623817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002987585 RMS 0.000334282 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 14 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10271 0.00165 0.00272 0.00738 0.01068 Eigenvalues --- 0.01106 0.01401 0.01664 0.01834 0.02038 Eigenvalues --- 0.02209 0.02769 0.03095 0.03176 0.03200 Eigenvalues --- 0.03374 0.03498 0.03763 0.03825 0.04012 Eigenvalues --- 0.04076 0.04323 0.04508 0.04792 0.06062 Eigenvalues --- 0.06396 0.06766 0.07264 0.07788 0.08260 Eigenvalues --- 0.09643 0.09977 0.10511 0.10721 0.11761 Eigenvalues --- 0.12518 0.13745 0.15458 0.17522 0.21780 Eigenvalues --- 0.24171 0.29365 0.30573 0.32190 0.32554 Eigenvalues --- 0.36847 0.38596 0.39425 0.39950 0.40074 Eigenvalues --- 0.40340 0.40508 0.40831 0.40937 0.41110 Eigenvalues --- 0.43952 0.44384 0.47103 0.51004 0.70833 Eigenvalues --- 0.73382 0.94859 0.96209 Eigenvectors required to have negative eigenvalues: R11 R8 R2 R3 D73 1 0.62281 0.57308 0.13363 -0.13224 -0.13109 R19 R5 D15 D6 D85 1 -0.11791 -0.11748 0.11735 -0.11268 0.10676 RFO step: Lambda0=3.361676141D-06 Lambda=-7.86072251D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06978687 RMS(Int)= 0.00168524 Iteration 2 RMS(Cart)= 0.00220835 RMS(Int)= 0.00064724 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00064724 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07770 0.00003 0.00000 -0.00009 -0.00009 2.07760 R2 2.63849 -0.00010 0.00000 0.00169 0.00168 2.64016 R3 2.63768 -0.00028 0.00000 -0.00711 -0.00719 2.63050 R4 2.07784 -0.00004 0.00000 0.00015 0.00015 2.07799 R5 2.63510 0.00074 0.00000 -0.00154 -0.00148 2.63362 R6 2.08310 -0.00036 0.00000 -0.00047 -0.00047 2.08263 R7 2.81489 0.00007 0.00000 0.00110 0.00122 2.81611 R8 4.10087 -0.00046 0.00000 -0.00958 -0.00971 4.09117 R9 2.08377 0.00008 0.00000 -0.00149 -0.00149 2.08228 R10 2.80935 0.00299 0.00000 0.01730 0.01740 2.82675 R11 4.09477 -0.00020 0.00000 0.02901 0.02899 4.12376 R12 2.12303 -0.00003 0.00000 0.00126 0.00126 2.12429 R13 2.12884 -0.00008 0.00000 -0.00074 -0.00074 2.12811 R14 2.87869 -0.00070 0.00000 -0.00600 -0.00572 2.87297 R15 2.12801 0.00003 0.00000 -0.00051 -0.00051 2.12750 R16 2.12461 0.00004 0.00000 -0.00045 -0.00045 2.12416 R17 2.66522 -0.00053 0.00000 -0.00617 -0.00618 2.65904 R18 2.66281 -0.00002 0.00000 0.00243 0.00249 2.66530 R19 2.66563 -0.00007 0.00000 -0.00057 -0.00085 2.66478 R20 2.06403 0.00005 0.00000 0.00072 0.00072 2.06476 R21 2.81180 -0.00003 0.00000 -0.00116 -0.00111 2.81068 R22 2.06505 0.00003 0.00000 0.00006 0.00006 2.06511 R23 2.81362 -0.00006 0.00000 0.00064 0.00058 2.81420 R24 2.30708 -0.00090 0.00000 -0.00148 -0.00148 2.30561 R25 2.30688 -0.00042 0.00000 -0.00127 -0.00127 2.30561 A1 2.10093 -0.00005 0.00000 0.00091 0.00092 2.10185 A2 2.10594 0.00009 0.00000 0.00662 0.00677 2.11272 A3 2.06352 -0.00002 0.00000 -0.00568 -0.00600 2.05752 A4 2.10207 0.00009 0.00000 -0.00256 -0.00259 2.09948 A5 2.05848 -0.00004 0.00000 0.00893 0.00873 2.06720 A6 2.10891 -0.00003 0.00000 -0.00419 -0.00413 2.10478 A7 2.09734 -0.00005 0.00000 0.01662 0.01647 2.11381 A8 2.07990 0.00055 0.00000 0.00905 0.00938 2.08928 A9 1.63863 -0.00029 0.00000 -0.02321 -0.02377 1.61486 A10 2.03381 -0.00055 0.00000 -0.02420 -0.02422 2.00958 A11 1.69787 0.00010 0.00000 -0.00092 0.00050 1.69837 A12 1.73284 0.00033 0.00000 0.02206 0.02120 1.75404 A13 2.10649 -0.00001 0.00000 -0.00800 -0.00822 2.09826 A14 2.09228 -0.00021 0.00000 -0.00388 -0.00359 2.08869 A15 1.60704 -0.00025 0.00000 0.01495 0.01438 1.62142 A16 2.01657 0.00026 0.00000 0.01213 0.01219 2.02877 A17 1.70114 0.00007 0.00000 0.00664 0.00785 1.70899 A18 1.75201 0.00008 0.00000 -0.02358 -0.02441 1.72761 A19 1.92919 -0.00012 0.00000 -0.00756 -0.00743 1.92176 A20 1.87001 -0.00007 0.00000 0.00096 0.00109 1.87109 A21 1.97684 0.00035 0.00000 0.00686 0.00643 1.98327 A22 1.85622 0.00007 0.00000 0.00177 0.00170 1.85792 A23 1.92301 -0.00018 0.00000 -0.00146 -0.00164 1.92136 A24 1.90372 -0.00006 0.00000 -0.00069 -0.00024 1.90348 A25 1.98417 -0.00056 0.00000 -0.00460 -0.00500 1.97917 A26 1.87367 0.00039 0.00000 0.00050 0.00059 1.87425 A27 1.92046 0.00040 0.00000 0.00547 0.00564 1.92610 A28 1.90469 0.00000 0.00000 0.00325 0.00374 1.90843 A29 1.91969 0.00001 0.00000 -0.00058 -0.00081 1.91888 A30 1.85618 -0.00022 0.00000 -0.00403 -0.00409 1.85209 A31 1.88407 -0.00023 0.00000 -0.00075 -0.00076 1.88331 A32 1.87023 -0.00011 0.00000 0.00311 -0.00010 1.87013 A33 1.59123 -0.00017 0.00000 -0.04611 -0.04482 1.54640 A34 1.70097 0.00037 0.00000 0.05863 0.05984 1.76081 A35 2.19641 0.00004 0.00000 0.00497 0.00494 2.20135 A36 1.86884 0.00001 0.00000 -0.00101 -0.00115 1.86769 A37 2.10745 -0.00008 0.00000 -0.00756 -0.00722 2.10023 A38 1.87605 0.00020 0.00000 0.00647 0.00344 1.87949 A39 1.54682 -0.00009 0.00000 0.02563 0.02708 1.57390 A40 1.77052 0.00013 0.00000 -0.04406 -0.04286 1.72766 A41 2.20392 -0.00004 0.00000 -0.01298 -0.01293 2.19099 A42 1.86556 -0.00027 0.00000 -0.00013 0.00008 1.86564 A43 2.09164 0.00022 0.00000 0.01715 0.01713 2.10878 A44 1.90332 0.00041 0.00000 0.00156 0.00140 1.90472 A45 2.02668 -0.00050 0.00000 -0.00208 -0.00204 2.02464 A46 2.35317 0.00009 0.00000 0.00060 0.00064 2.35381 A47 1.90267 0.00008 0.00000 0.00057 0.00058 1.90326 A48 2.02896 -0.00035 0.00000 -0.00616 -0.00618 2.02278 A49 2.35156 0.00026 0.00000 0.00560 0.00557 2.35712 D1 0.01166 -0.00002 0.00000 -0.01224 -0.01218 -0.00052 D2 -2.95415 -0.00014 0.00000 -0.02569 -0.02503 -2.97918 D3 2.98321 0.00013 0.00000 0.00056 -0.00001 2.98320 D4 0.01740 0.00001 0.00000 -0.01289 -0.01286 0.00454 D5 0.02393 0.00003 0.00000 0.00568 0.00580 0.02973 D6 -2.70514 0.00029 0.00000 0.00733 0.00693 -2.69821 D7 1.78225 -0.00004 0.00000 -0.00644 -0.00544 1.77680 D8 -2.94711 -0.00010 0.00000 -0.00657 -0.00585 -2.95296 D9 0.60700 0.00016 0.00000 -0.00492 -0.00471 0.60229 D10 -1.18880 -0.00017 0.00000 -0.01869 -0.01709 -1.20588 D11 2.94124 0.00004 0.00000 0.00776 0.00713 2.94837 D12 -0.60487 0.00021 0.00000 0.01122 0.01097 -0.59389 D13 1.19680 0.00012 0.00000 -0.00800 -0.00951 1.18729 D14 -0.02385 -0.00009 0.00000 -0.00593 -0.00592 -0.02978 D15 2.71323 0.00008 0.00000 -0.00247 -0.00208 2.71115 D16 -1.76829 -0.00002 0.00000 -0.02168 -0.02257 -1.79086 D17 -2.78671 -0.00002 0.00000 0.02922 0.02956 -2.75715 D18 1.48098 0.00000 0.00000 0.03052 0.03079 1.51177 D19 -0.61908 -0.00009 0.00000 0.02655 0.02640 -0.59268 D20 0.75270 0.00012 0.00000 0.02167 0.02171 0.77441 D21 -1.26280 0.00014 0.00000 0.02297 0.02293 -1.23987 D22 2.92033 0.00005 0.00000 0.01900 0.01855 2.93887 D23 -1.04517 -0.00002 0.00000 0.01744 0.01680 -1.02837 D24 -3.06068 0.00000 0.00000 0.01874 0.01803 -3.04265 D25 1.12245 -0.00009 0.00000 0.01477 0.01364 1.13609 D26 0.94519 0.00056 0.00000 0.11550 0.11556 1.06074 D27 -1.28542 0.00060 0.00000 0.11826 0.11802 -1.16741 D28 2.89990 0.00038 0.00000 0.09902 0.09909 2.99899 D29 3.05872 0.00047 0.00000 0.12789 0.12802 -3.09644 D30 0.82811 0.00051 0.00000 0.13065 0.13048 0.95860 D31 -1.26975 0.00029 0.00000 0.11141 0.11156 -1.15819 D32 -1.15627 0.00000 0.00000 0.10766 0.10794 -1.04834 D33 2.89630 0.00004 0.00000 0.11042 0.11040 3.00670 D34 0.79844 -0.00018 0.00000 0.09118 0.09147 0.88991 D35 0.54050 -0.00015 0.00000 0.01089 0.01105 0.55155 D36 -1.56781 -0.00007 0.00000 0.00933 0.00907 -1.55874 D37 2.70242 -0.00023 0.00000 0.01098 0.01066 2.71308 D38 -2.98559 -0.00004 0.00000 0.00989 0.01035 -2.97524 D39 1.18929 0.00004 0.00000 0.00833 0.00836 1.19765 D40 -0.82367 -0.00012 0.00000 0.00998 0.00996 -0.81371 D41 -1.17860 0.00016 0.00000 0.00857 0.00975 -1.16885 D42 2.99628 0.00024 0.00000 0.00701 0.00776 3.00404 D43 0.98332 0.00007 0.00000 0.00866 0.00936 0.99268 D44 -1.12379 0.00031 0.00000 0.11366 0.11356 -1.01023 D45 1.11486 0.00026 0.00000 0.10100 0.10136 1.21622 D46 -3.05254 0.00019 0.00000 0.09175 0.09128 -2.96126 D47 3.04187 0.00036 0.00000 0.11835 0.11824 -3.12307 D48 -1.00266 0.00031 0.00000 0.10569 0.10604 -0.89662 D49 1.11312 0.00024 0.00000 0.09645 0.09597 1.20908 D50 0.98619 0.00005 0.00000 0.10960 0.10939 1.09558 D51 -3.05834 -0.00001 0.00000 0.09694 0.09719 -2.96115 D52 -0.94256 -0.00007 0.00000 0.08770 0.08711 -0.85545 D53 0.05596 -0.00011 0.00000 -0.03137 -0.03133 0.02463 D54 2.14677 0.00002 0.00000 -0.03145 -0.03122 2.11555 D55 -2.10638 -0.00023 0.00000 -0.03476 -0.03446 -2.14084 D56 2.22695 -0.00015 0.00000 -0.03739 -0.03764 2.18931 D57 -1.96543 -0.00001 0.00000 -0.03746 -0.03753 -2.00296 D58 0.06461 -0.00027 0.00000 -0.04077 -0.04076 0.02384 D59 -2.02482 -0.00020 0.00000 -0.03648 -0.03666 -2.06148 D60 0.06598 -0.00007 0.00000 -0.03655 -0.03655 0.02944 D61 2.09602 -0.00032 0.00000 -0.03986 -0.03979 2.05624 D62 -0.00398 -0.00011 0.00000 -0.00691 -0.00632 -0.01031 D63 3.13159 -0.00011 0.00000 0.00392 0.00480 3.13639 D64 0.01735 0.00008 0.00000 -0.00045 -0.00104 0.01631 D65 -3.12511 0.00007 0.00000 0.00752 0.00664 -3.11847 D66 0.10055 -0.00030 0.00000 -0.12526 -0.12529 -0.02474 D67 1.87279 -0.00028 0.00000 -0.09210 -0.09285 1.77995 D68 -1.78866 -0.00042 0.00000 -0.07812 -0.07842 -1.86708 D69 -1.72230 0.00000 0.00000 -0.06888 -0.06813 -1.79043 D70 0.04994 0.00002 0.00000 -0.03573 -0.03569 0.01425 D71 2.67167 -0.00012 0.00000 -0.02175 -0.02126 2.65041 D72 1.91058 0.00007 0.00000 -0.05893 -0.05866 1.85192 D73 -2.60037 0.00009 0.00000 -0.02577 -0.02621 -2.62658 D74 0.02136 -0.00005 0.00000 -0.01179 -0.01178 0.00959 D75 1.90526 0.00000 0.00000 0.03320 0.03134 1.93661 D76 -1.23523 0.00001 0.00000 0.02315 0.02157 -1.21366 D77 -0.02463 -0.00002 0.00000 0.00799 0.00835 -0.01629 D78 3.11805 -0.00001 0.00000 -0.00206 -0.00143 3.11663 D79 -2.70510 0.00001 0.00000 0.01321 0.01318 -2.69192 D80 0.43759 0.00002 0.00000 0.00316 0.00341 0.44100 D81 -1.97415 -0.00009 0.00000 0.02301 0.02497 -1.94917 D82 1.17507 -0.00008 0.00000 0.00931 0.01088 1.18595 D83 -0.01148 0.00010 0.00000 0.01193 0.01158 0.00009 D84 3.13773 0.00011 0.00000 -0.00177 -0.00252 3.13521 D85 2.65020 -0.00011 0.00000 0.01457 0.01482 2.66502 D86 -0.48378 -0.00010 0.00000 0.00086 0.00073 -0.48305 Item Value Threshold Converged? Maximum Force 0.002988 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.323301 0.001800 NO RMS Displacement 0.069733 0.001200 NO Predicted change in Energy=-5.029614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054430 1.431220 5.688767 2 1 0 -1.009222 1.799294 5.286747 3 6 0 0.950584 2.328562 6.058433 4 1 0 0.794616 3.411617 5.949632 5 6 0 0.260168 0.075468 5.663788 6 1 0 -0.426991 -0.660422 5.215616 7 6 0 2.209424 1.821514 6.375431 8 1 0 3.068076 2.502075 6.492591 9 6 0 1.218471 -0.478785 6.661395 10 1 0 1.662822 -1.437938 6.278979 11 1 0 0.625089 -0.746310 7.580379 12 6 0 2.323642 0.490680 7.048789 13 1 0 2.288718 0.671506 8.159449 14 1 0 3.327766 0.031137 6.838886 15 8 0 3.519267 -0.974144 4.265752 16 6 0 2.598064 1.198220 4.320569 17 6 0 1.564949 0.311847 3.952444 18 1 0 2.671773 2.252433 4.043038 19 1 0 0.704819 0.563631 3.327135 20 6 0 2.157362 -1.054101 3.921129 21 6 0 3.827789 0.381595 4.502525 22 8 0 1.731836 -2.171405 3.677938 23 8 0 4.988902 0.621444 4.790402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099421 0.000000 3 C 1.397115 2.171742 0.000000 4 H 2.170461 2.508552 1.099623 0.000000 5 C 1.391998 2.173726 2.389320 3.390756 0.000000 6 H 2.176612 2.528686 3.397363 4.314232 1.102079 7 C 2.397681 3.397854 1.393651 2.170579 2.711957 8 H 3.397486 4.309562 2.168496 2.508125 3.802589 9 C 2.492870 3.470147 2.883838 3.977623 1.490222 10 H 3.395492 4.313237 3.839589 4.937654 2.153206 11 H 2.963373 3.796290 3.446317 4.469500 2.117028 12 C 2.896463 3.990644 2.498780 3.475332 2.519633 13 H 3.488807 4.516717 2.991773 3.824112 3.270872 14 H 3.836959 4.934063 3.396801 4.316858 3.285266 15 O 4.536745 5.407551 4.551890 5.430844 3.698367 16 C 2.993656 3.782500 2.648024 3.287156 2.920712 17 C 2.624919 3.258715 2.979894 3.767061 2.164953 18 H 3.288617 3.911761 2.651434 2.915909 3.630681 19 H 2.628017 2.881819 3.261191 3.872541 2.428160 20 C 3.767411 4.475939 4.179328 5.090632 2.812851 21 C 4.192912 5.101132 3.806552 4.524963 3.764327 22 O 4.495896 5.086071 5.150418 6.099926 3.340336 23 O 5.186328 6.132796 4.564007 5.169228 4.839609 6 7 8 9 10 6 H 0.000000 7 C 3.802086 0.000000 8 H 4.883395 1.101895 0.000000 9 C 2.197911 2.520940 3.512131 0.000000 10 H 2.470341 3.306373 4.188565 1.124128 0.000000 11 H 2.589662 3.248959 4.207550 1.126146 1.802465 12 C 3.500220 1.495852 2.215682 1.520309 2.179188 13 H 4.220812 2.124035 2.595534 2.170891 2.894421 14 H 4.148669 2.161233 2.508564 2.177303 2.289916 15 O 4.071071 3.739269 4.152889 3.358295 2.777513 16 C 3.661504 2.182199 2.576554 3.192974 3.414582 17 C 2.551222 2.926655 3.675437 2.843160 2.912745 18 H 4.411576 2.416509 2.493930 4.053077 4.431281 19 H 2.519059 3.624668 4.400303 3.530971 3.692889 20 C 2.917115 3.780935 4.481987 2.953229 2.439540 21 C 4.438181 2.863608 3.005656 3.494211 3.339696 22 O 3.050911 4.842309 5.616870 3.468359 2.703359 23 O 5.581745 3.417306 3.181791 4.350548 4.185657 11 12 13 14 15 11 H 0.000000 12 C 2.167444 0.000000 13 H 2.261235 1.125825 0.000000 14 H 2.908384 1.124058 1.798216 0.000000 15 O 4.406237 3.364599 4.402646 2.769165 0.000000 16 C 4.277871 2.831802 3.887174 2.869924 2.360251 17 C 3.894219 3.192953 4.283933 3.393798 2.360359 18 H 5.068940 3.501358 4.426161 3.630598 3.343448 19 H 4.451111 4.059140 5.086416 4.415404 3.341687 20 C 3.979033 3.492314 4.578027 3.325792 1.407106 21 C 4.582864 2.959362 3.978176 2.414835 1.410416 22 O 4.299399 4.335847 5.336310 4.170105 2.230218 23 O 5.357013 3.495858 4.317867 2.702614 2.231811 16 17 18 19 20 16 C 0.000000 17 C 1.410142 0.000000 18 H 1.092622 2.235876 0.000000 19 H 2.230244 1.092809 2.689513 0.000000 20 C 2.329532 1.489210 3.348529 2.253834 0.000000 21 C 1.487349 2.329785 2.246672 3.341799 2.278063 22 O 3.538035 2.503945 4.537303 2.942490 1.220075 23 O 2.503901 3.538570 2.930489 4.527456 3.403044 21 22 23 21 C 0.000000 22 O 3.404522 0.000000 23 O 1.220076 4.432387 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.302604 0.699195 -0.668059 2 1 0 2.910215 1.260327 -1.392397 3 6 0 2.311341 -0.697892 -0.669077 4 1 0 2.926490 -1.248170 -1.395684 5 6 0 1.367422 1.343851 0.136622 6 1 0 1.192129 2.428380 0.049160 7 6 0 1.384471 -1.368036 0.127216 8 1 0 1.239976 -2.454663 0.015251 9 6 0 0.978933 0.743131 1.443899 10 1 0 -0.024557 1.134216 1.765959 11 1 0 1.722137 1.102748 2.209749 12 6 0 0.969171 -0.777132 1.437152 13 1 0 1.683366 -1.158134 2.219613 14 1 0 -0.047466 -1.155334 1.731972 15 8 0 -2.083960 0.021765 0.270669 16 6 0 -0.302615 -0.713223 -1.092192 17 6 0 -0.286224 0.696791 -1.101840 18 1 0 0.055417 -1.367108 -1.890984 19 1 0 0.077914 1.322146 -1.920721 20 6 0 -1.413298 1.148580 -0.239671 21 6 0 -1.445880 -1.129247 -0.236576 22 8 0 -1.852055 2.233680 0.104761 23 8 0 -1.930381 -2.198009 0.097476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210468 0.8770361 0.6736793 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3160782615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999563 -0.025545 -0.001141 -0.014834 Ang= -3.39 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) = -0.502623108333E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227437 0.001281800 0.000905839 2 1 0.000170511 -0.000101051 -0.000408823 3 6 0.000956054 0.000990290 0.000514306 4 1 -0.000000784 0.000049815 -0.000288249 5 6 -0.000237962 -0.002979391 0.000462742 6 1 -0.000920861 0.000622259 -0.000515992 7 6 -0.000805244 -0.004348495 0.002056051 8 1 0.000323091 -0.000812855 0.000093926 9 6 0.000013777 0.000038929 -0.000281258 10 1 0.000120550 0.000089201 0.000016580 11 1 -0.000105154 -0.000304069 -0.000056114 12 6 0.000869953 0.004480140 -0.001935770 13 1 -0.000310944 0.000248618 -0.000099647 14 1 0.000057421 0.000556496 -0.000231479 15 8 0.001153518 0.000509293 0.000411859 16 6 -0.000718779 0.000482307 -0.000637011 17 6 0.001818421 0.000489266 -0.000375237 18 1 -0.000054378 -0.000158919 -0.000204975 19 1 -0.000240143 -0.000757091 0.000295045 20 6 -0.001303084 0.000570139 0.000175076 21 6 -0.000254701 -0.000297717 0.000445724 22 8 -0.000975013 -0.001220969 -0.000741078 23 8 0.000671189 0.000572005 0.000398484 ------------------------------------------------------------------- Cartesian Forces: Max 0.004480140 RMS 0.001071489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004790631 RMS 0.000536005 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 11 12 13 14 15 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10227 0.00221 0.00365 0.00736 0.01081 Eigenvalues --- 0.01123 0.01412 0.01598 0.01806 0.02034 Eigenvalues --- 0.02259 0.02779 0.03069 0.03159 0.03187 Eigenvalues --- 0.03406 0.03498 0.03765 0.03828 0.04030 Eigenvalues --- 0.04079 0.04335 0.04628 0.04775 0.06040 Eigenvalues --- 0.06390 0.06777 0.07237 0.07739 0.08281 Eigenvalues --- 0.09673 0.10004 0.10503 0.10771 0.11730 Eigenvalues --- 0.12439 0.13888 0.15453 0.17570 0.21807 Eigenvalues --- 0.24242 0.29667 0.30755 0.32466 0.32766 Eigenvalues --- 0.36836 0.38644 0.39463 0.39956 0.40074 Eigenvalues --- 0.40350 0.40524 0.40832 0.40974 0.41160 Eigenvalues --- 0.43958 0.44456 0.47091 0.50965 0.70640 Eigenvalues --- 0.73195 0.94865 0.96260 Eigenvectors required to have negative eigenvalues: R11 R8 R2 D73 R3 1 0.61843 0.57251 0.13345 -0.12961 -0.12677 D15 R5 R19 D6 D85 1 0.12144 -0.12021 -0.11968 -0.11834 0.10964 RFO step: Lambda0=2.571237415D-06 Lambda=-2.93413112D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01305762 RMS(Int)= 0.00007848 Iteration 2 RMS(Cart)= 0.00010166 RMS(Int)= 0.00002883 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07760 -0.00003 0.00000 -0.00001 -0.00001 2.07760 R2 2.64016 0.00038 0.00000 0.00006 0.00004 2.64021 R3 2.63050 0.00128 0.00000 0.00534 0.00534 2.63583 R4 2.07799 0.00008 0.00000 -0.00021 -0.00021 2.07778 R5 2.63362 -0.00028 0.00000 0.00053 0.00052 2.63414 R6 2.08263 0.00037 0.00000 0.00029 0.00029 2.08291 R7 2.81611 -0.00008 0.00000 -0.00050 -0.00050 2.81561 R8 4.09117 0.00029 0.00000 0.00105 0.00105 4.09222 R9 2.08228 -0.00024 0.00000 0.00037 0.00037 2.08265 R10 2.82675 -0.00479 0.00000 -0.01433 -0.01434 2.81241 R11 4.12376 -0.00002 0.00000 -0.00859 -0.00858 4.11518 R12 2.12429 -0.00003 0.00000 -0.00034 -0.00034 2.12396 R13 2.12811 0.00008 0.00000 0.00010 0.00010 2.12821 R14 2.87297 0.00117 0.00000 0.00351 0.00350 2.87647 R15 2.12750 -0.00005 0.00000 0.00077 0.00077 2.12827 R16 2.12416 -0.00013 0.00000 -0.00011 -0.00011 2.12405 R17 2.65904 0.00162 0.00000 0.00590 0.00590 2.66494 R18 2.66530 0.00024 0.00000 -0.00062 -0.00062 2.66468 R19 2.66478 -0.00025 0.00000 -0.00077 -0.00075 2.66403 R20 2.06476 -0.00010 0.00000 -0.00012 -0.00012 2.06464 R21 2.81068 0.00008 0.00000 0.00043 0.00044 2.81112 R22 2.06511 -0.00015 0.00000 0.00006 0.00006 2.06517 R23 2.81420 -0.00032 0.00000 -0.00238 -0.00238 2.81182 R24 2.30561 0.00161 0.00000 0.00097 0.00097 2.30658 R25 2.30561 0.00085 0.00000 0.00097 0.00097 2.30658 A1 2.10185 0.00020 0.00000 -0.00013 -0.00014 2.10171 A2 2.11272 -0.00009 0.00000 -0.00389 -0.00389 2.10882 A3 2.05752 -0.00015 0.00000 0.00300 0.00299 2.06050 A4 2.09948 -0.00002 0.00000 0.00173 0.00173 2.10121 A5 2.06720 -0.00013 0.00000 -0.00538 -0.00540 2.06180 A6 2.10478 0.00014 0.00000 0.00312 0.00313 2.10791 A7 2.11381 -0.00019 0.00000 -0.00945 -0.00947 2.10435 A8 2.08928 -0.00065 0.00000 -0.00223 -0.00221 2.08707 A9 1.61486 0.00029 0.00000 0.00364 0.00362 1.61848 A10 2.00958 0.00094 0.00000 0.01167 0.01167 2.02126 A11 1.69837 0.00005 0.00000 0.00163 0.00172 1.70009 A12 1.75404 -0.00065 0.00000 -0.00616 -0.00621 1.74783 A13 2.09826 -0.00011 0.00000 0.00485 0.00482 2.10309 A14 2.08869 0.00068 0.00000 0.00177 0.00178 2.09047 A15 1.62142 0.00029 0.00000 -0.00436 -0.00439 1.61703 A16 2.02877 -0.00056 0.00000 -0.00711 -0.00709 2.02168 A17 1.70899 -0.00005 0.00000 -0.00651 -0.00642 1.70256 A18 1.72761 -0.00024 0.00000 0.01264 0.01261 1.74021 A19 1.92176 0.00012 0.00000 0.00260 0.00262 1.92438 A20 1.87109 0.00016 0.00000 0.00105 0.00106 1.87215 A21 1.98327 -0.00045 0.00000 -0.00259 -0.00263 1.98064 A22 1.85792 -0.00012 0.00000 -0.00210 -0.00211 1.85581 A23 1.92136 0.00016 0.00000 0.00006 0.00005 1.92142 A24 1.90348 0.00016 0.00000 0.00099 0.00103 1.90451 A25 1.97917 0.00082 0.00000 0.00265 0.00260 1.98177 A26 1.87425 -0.00041 0.00000 -0.00031 -0.00029 1.87396 A27 1.92610 -0.00060 0.00000 -0.00168 -0.00167 1.92443 A28 1.90843 -0.00018 0.00000 -0.00444 -0.00440 1.90402 A29 1.91888 0.00004 0.00000 0.00217 0.00216 1.92104 A30 1.85209 0.00028 0.00000 0.00140 0.00140 1.85349 A31 1.88331 0.00006 0.00000 0.00025 0.00025 1.88356 A32 1.87013 0.00020 0.00000 0.00075 0.00063 1.87075 A33 1.54640 0.00017 0.00000 0.01659 0.01665 1.56305 A34 1.76081 -0.00065 0.00000 -0.01993 -0.01990 1.74091 A35 2.20135 -0.00004 0.00000 -0.00245 -0.00250 2.19885 A36 1.86769 0.00020 0.00000 0.00006 0.00003 1.86772 A37 2.10023 -0.00005 0.00000 0.00234 0.00242 2.10265 A38 1.87949 -0.00011 0.00000 -0.00023 -0.00034 1.87915 A39 1.57390 0.00011 0.00000 -0.00878 -0.00873 1.56518 A40 1.72766 -0.00036 0.00000 0.00887 0.00891 1.73657 A41 2.19099 0.00007 0.00000 0.00503 0.00503 2.19602 A42 1.86564 0.00051 0.00000 0.00223 0.00222 1.86786 A43 2.10878 -0.00045 0.00000 -0.00686 -0.00685 2.10192 A44 1.90472 -0.00058 0.00000 -0.00219 -0.00221 1.90251 A45 2.02464 0.00091 0.00000 0.00270 0.00269 2.02733 A46 2.35381 -0.00034 0.00000 -0.00046 -0.00047 2.35334 A47 1.90326 -0.00018 0.00000 -0.00027 -0.00027 1.90298 A48 2.02278 0.00059 0.00000 0.00324 0.00323 2.02601 A49 2.35712 -0.00041 0.00000 -0.00294 -0.00294 2.35418 D1 -0.00052 0.00002 0.00000 -0.00080 -0.00080 -0.00131 D2 -2.97918 0.00007 0.00000 0.00260 0.00262 -2.97655 D3 2.98320 -0.00029 0.00000 -0.00836 -0.00838 2.97482 D4 0.00454 -0.00024 0.00000 -0.00495 -0.00496 -0.00042 D5 0.02973 -0.00014 0.00000 -0.00317 -0.00317 0.02656 D6 -2.69821 -0.00064 0.00000 -0.00585 -0.00587 -2.70408 D7 1.77680 0.00007 0.00000 -0.00043 -0.00038 1.77642 D8 -2.95296 0.00014 0.00000 0.00407 0.00409 -2.94887 D9 0.60229 -0.00036 0.00000 0.00139 0.00139 0.60368 D10 -1.20588 0.00035 0.00000 0.00681 0.00687 -1.19901 D11 2.94837 0.00008 0.00000 -0.00126 -0.00128 2.94709 D12 -0.59389 -0.00002 0.00000 -0.00425 -0.00425 -0.59815 D13 1.18729 -0.00002 0.00000 0.00818 0.00812 1.19541 D14 -0.02978 0.00014 0.00000 0.00229 0.00229 -0.02749 D15 2.71115 0.00004 0.00000 -0.00070 -0.00068 2.71046 D16 -1.79086 0.00005 0.00000 0.01173 0.01170 -1.77916 D17 -2.75715 0.00033 0.00000 0.00913 0.00914 -2.74800 D18 1.51177 0.00033 0.00000 0.00969 0.00969 1.52146 D19 -0.59268 0.00030 0.00000 0.00933 0.00930 -0.58338 D20 0.77441 0.00009 0.00000 0.01122 0.01122 0.78563 D21 -1.23987 0.00009 0.00000 0.01178 0.01177 -1.22809 D22 2.93887 0.00006 0.00000 0.01141 0.01138 2.95025 D23 -1.02837 0.00010 0.00000 0.00908 0.00906 -1.01932 D24 -3.04265 0.00010 0.00000 0.00964 0.00961 -3.03304 D25 1.13609 0.00007 0.00000 0.00927 0.00921 1.14531 D26 1.06074 -0.00038 0.00000 -0.02194 -0.02192 1.03882 D27 -1.16741 -0.00047 0.00000 -0.02374 -0.02375 -1.19116 D28 2.99899 0.00000 0.00000 -0.01600 -0.01599 2.98300 D29 -3.09644 -0.00051 0.00000 -0.03069 -0.03067 -3.12711 D30 0.95860 -0.00061 0.00000 -0.03249 -0.03251 0.92609 D31 -1.15819 -0.00014 0.00000 -0.02475 -0.02474 -1.18293 D32 -1.04834 0.00033 0.00000 -0.01952 -0.01951 -1.06785 D33 3.00670 0.00023 0.00000 -0.02133 -0.02134 2.98536 D34 0.88991 0.00070 0.00000 -0.01359 -0.01358 0.87633 D35 0.55155 0.00016 0.00000 0.01531 0.01534 0.56688 D36 -1.55874 0.00015 0.00000 0.01945 0.01945 -1.53930 D37 2.71308 0.00036 0.00000 0.01883 0.01882 2.73190 D38 -2.97524 0.00015 0.00000 0.01501 0.01505 -2.96019 D39 1.19765 0.00015 0.00000 0.01915 0.01916 1.21681 D40 -0.81371 0.00035 0.00000 0.01853 0.01853 -0.79518 D41 -1.16885 -0.00020 0.00000 0.01242 0.01247 -1.15638 D42 3.00404 -0.00021 0.00000 0.01655 0.01658 3.02062 D43 0.99268 0.00000 0.00000 0.01593 0.01595 1.00863 D44 -1.01023 -0.00043 0.00000 -0.02475 -0.02476 -1.03499 D45 1.21622 -0.00037 0.00000 -0.02106 -0.02100 1.19522 D46 -2.96126 -0.00045 0.00000 -0.01691 -0.01694 -2.97820 D47 -3.12307 -0.00037 0.00000 -0.02793 -0.02796 3.13216 D48 -0.89662 -0.00031 0.00000 -0.02424 -0.02420 -0.92082 D49 1.20908 -0.00039 0.00000 -0.02009 -0.02014 1.18894 D50 1.09558 0.00029 0.00000 -0.02194 -0.02196 1.07362 D51 -2.96115 0.00035 0.00000 -0.01825 -0.01820 -2.97935 D52 -0.85545 0.00027 0.00000 -0.01410 -0.01414 -0.86959 D53 0.02463 0.00006 0.00000 -0.01416 -0.01417 0.01046 D54 2.11555 -0.00004 0.00000 -0.01593 -0.01593 2.09962 D55 -2.14084 0.00022 0.00000 -0.01557 -0.01555 -2.15639 D56 2.18931 0.00001 0.00000 -0.01259 -0.01261 2.17670 D57 -2.00296 -0.00009 0.00000 -0.01436 -0.01437 -2.01733 D58 0.02384 0.00016 0.00000 -0.01400 -0.01400 0.00985 D59 -2.06148 0.00004 0.00000 -0.01452 -0.01453 -2.07601 D60 0.02944 -0.00006 0.00000 -0.01629 -0.01629 0.01315 D61 2.05624 0.00020 0.00000 -0.01592 -0.01591 2.04032 D62 -0.01031 0.00000 0.00000 -0.00486 -0.00484 -0.01515 D63 3.13639 0.00005 0.00000 -0.01245 -0.01244 3.12395 D64 0.01631 -0.00011 0.00000 -0.00158 -0.00159 0.01472 D65 -3.11847 -0.00007 0.00000 -0.00523 -0.00526 -3.12373 D66 -0.02474 0.00016 0.00000 0.02268 0.02268 -0.00206 D67 1.77995 0.00025 0.00000 0.01334 0.01331 1.79326 D68 -1.86708 0.00039 0.00000 0.01186 0.01185 -1.85522 D69 -1.79043 -0.00021 0.00000 0.00129 0.00132 -1.78911 D70 0.01425 -0.00012 0.00000 -0.00804 -0.00804 0.00621 D71 2.65041 0.00003 0.00000 -0.00952 -0.00950 2.64092 D72 1.85192 -0.00041 0.00000 0.00055 0.00055 1.85247 D73 -2.62658 -0.00032 0.00000 -0.00878 -0.00882 -2.63539 D74 0.00959 -0.00017 0.00000 -0.01026 -0.01027 -0.00069 D75 1.93661 0.00020 0.00000 0.00041 0.00038 1.93698 D76 -1.21366 0.00015 0.00000 0.00510 0.00507 -1.20860 D77 -0.01629 0.00018 0.00000 0.00768 0.00768 -0.00861 D78 3.11663 0.00013 0.00000 0.01237 0.01237 3.12900 D79 -2.69192 -0.00001 0.00000 0.00859 0.00860 -2.68332 D80 0.44100 -0.00005 0.00000 0.01328 0.01329 0.45429 D81 -1.94917 0.00023 0.00000 0.00583 0.00588 -1.94329 D82 1.18595 0.00017 0.00000 0.01548 0.01552 1.20146 D83 0.00009 0.00011 0.00000 0.00969 0.00968 0.00977 D84 3.13521 0.00006 0.00000 0.01933 0.01931 -3.12866 D85 2.66502 0.00042 0.00000 0.01227 0.01227 2.67729 D86 -0.48305 0.00036 0.00000 0.02192 0.02191 -0.46114 Item Value Threshold Converged? Maximum Force 0.004791 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.055492 0.001800 NO RMS Displacement 0.013071 0.001200 NO Predicted change in Energy=-1.483789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049710 1.438735 5.696146 2 1 0 -1.002938 1.811602 5.294844 3 6 0 0.962162 2.330928 6.059598 4 1 0 0.815198 3.414697 5.946552 5 6 0 0.255070 0.077952 5.666022 6 1 0 -0.445938 -0.643697 5.215775 7 6 0 2.216936 1.810036 6.371428 8 1 0 3.087139 2.476882 6.483985 9 6 0 1.215456 -0.482807 6.657579 10 1 0 1.660361 -1.439570 6.270376 11 1 0 0.625054 -0.757250 7.576510 12 6 0 2.321281 0.488027 7.046956 13 1 0 2.275091 0.673048 8.156926 14 1 0 3.326912 0.027268 6.847486 15 8 0 3.527568 -0.963106 4.276644 16 6 0 2.587339 1.201140 4.313700 17 6 0 1.562123 0.302788 3.954157 18 1 0 2.650842 2.252404 4.023008 19 1 0 0.695521 0.537424 3.331066 20 6 0 2.165059 -1.057221 3.925285 21 6 0 3.823128 0.396136 4.507842 22 8 0 1.750786 -2.177089 3.672079 23 8 0 4.979054 0.650809 4.805852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099416 0.000000 3 C 1.397137 2.171674 0.000000 4 H 2.171450 2.510031 1.099515 0.000000 5 C 1.394822 2.173913 2.393905 3.395041 0.000000 6 H 2.173540 2.518927 3.397525 4.312199 1.102230 7 C 2.394067 3.395088 1.393925 2.172631 2.710467 8 H 3.396802 4.311077 2.171851 2.515959 3.800598 9 C 2.493456 3.470249 2.887706 3.981998 1.489959 10 H 3.396870 4.314504 3.840386 4.937922 2.154753 11 H 2.968742 3.802020 3.457095 4.483086 2.117644 12 C 2.889660 3.983990 2.493665 3.470529 2.518803 13 H 3.470795 4.498143 2.978445 3.812306 3.261782 14 H 3.836587 4.933776 3.394062 4.312199 3.291601 15 O 4.536601 5.409364 4.539922 5.413935 3.704513 16 C 2.986911 3.771657 2.639277 3.272082 2.920583 17 C 2.631142 3.263970 2.984324 3.769816 2.165507 18 H 3.279394 3.893838 2.646791 2.901815 3.628699 19 H 2.638434 2.892182 3.276071 3.890217 2.420152 20 C 3.777691 4.487989 4.181126 5.089764 2.822560 21 C 4.183056 5.090562 3.786357 4.497692 3.764792 22 O 4.518055 5.111361 5.161821 6.108733 3.361277 23 O 5.167391 6.113165 4.531016 5.126204 4.835709 6 7 8 9 10 6 H 0.000000 7 C 3.800952 0.000000 8 H 4.881496 1.102092 0.000000 9 C 2.205655 2.518328 3.506151 0.000000 10 H 2.486381 3.298473 4.173718 1.123950 0.000000 11 H 2.594800 3.252271 4.208929 1.126201 1.800947 12 C 3.505927 1.488265 2.204318 1.522164 2.180716 13 H 4.217604 2.117575 2.590747 2.169532 2.898296 14 H 4.164981 2.153355 2.488017 2.180479 2.293919 15 O 4.095453 3.714322 4.110942 3.353416 2.772805 16 C 3.663050 2.177659 2.566604 3.195546 3.414853 17 C 2.553395 2.922974 3.667749 2.836517 2.900057 18 H 4.404558 2.428794 2.509413 4.059886 4.434228 19 H 2.500021 3.630158 4.407066 3.518081 3.671371 20 C 2.941713 3.769280 4.459491 2.949090 2.429066 21 C 4.450544 2.837590 2.962486 3.491971 3.339746 22 O 3.091906 4.837452 5.599295 3.474245 2.702453 23 O 5.592345 3.379961 3.119297 4.344957 4.186674 11 12 13 14 15 11 H 0.000000 12 C 2.169869 0.000000 13 H 2.259482 1.126233 0.000000 14 H 2.906369 1.124001 1.799442 0.000000 15 O 4.399555 3.351946 4.393437 2.762306 0.000000 16 C 4.281564 2.837253 3.891884 2.888774 2.359950 17 C 3.888859 3.189990 4.278864 3.400256 2.359970 18 H 5.078307 3.516517 4.441264 3.658685 3.342526 19 H 4.439026 4.056276 5.079602 4.421503 3.341586 20 C 3.974047 3.486693 4.573043 3.326452 1.410227 21 C 4.579814 2.951455 3.973526 2.419965 1.410087 22 O 4.304393 4.337983 5.339665 4.174515 2.235220 23 O 5.349439 3.480345 4.305997 2.699379 2.234187 16 17 18 19 20 16 C 0.000000 17 C 1.409743 0.000000 18 H 1.092561 2.234065 0.000000 19 H 2.232726 1.092839 2.691322 0.000000 20 C 2.330104 1.487949 3.346513 2.248451 0.000000 21 C 1.487581 2.329683 2.248343 3.344651 2.280529 22 O 3.538917 2.502989 4.533614 2.932313 1.220590 23 O 2.503074 3.538632 2.932324 4.531722 3.407540 21 22 23 21 C 0.000000 22 O 3.408018 0.000000 23 O 1.220587 4.438937 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.303862 0.696808 -0.668448 2 1 0 2.911562 1.253016 -1.396493 3 6 0 2.306115 -0.700325 -0.665699 4 1 0 2.914885 -1.257010 -1.392632 5 6 0 1.368006 1.352952 0.131037 6 1 0 1.205038 2.438156 0.027660 7 6 0 1.373957 -1.357504 0.135690 8 1 0 1.215298 -2.443326 0.033589 9 6 0 0.973506 0.759482 1.439524 10 1 0 -0.032725 1.147965 1.755504 11 1 0 1.710183 1.125984 2.208491 12 6 0 0.969542 -0.762677 1.438595 13 1 0 1.694272 -1.133426 2.216870 14 1 0 -0.041943 -1.145908 1.744226 15 8 0 -2.079096 0.003818 0.275051 16 6 0 -0.297254 -0.706758 -1.099535 17 6 0 -0.291895 0.702974 -1.098467 18 1 0 0.060582 -1.349466 -1.907352 19 1 0 0.066609 1.341849 -1.909398 20 6 0 -1.422552 1.142169 -0.236658 21 6 0 -1.430398 -1.138346 -0.237784 22 8 0 -1.878532 2.223138 0.100132 23 8 0 -1.895009 -2.215768 0.098567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194767 0.8799331 0.6748866 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4587597709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001191 0.000021 -0.002940 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) = -0.504054274721E-01 A.U. after 14 cycles NFock= 13 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 0.000189364 -0.000179634 0.000290855 2 1 0.000079577 -0.000026472 -0.000155382 3 6 -0.000240005 -0.000040135 -0.000039048 4 1 0.000014280 -0.000032961 -0.000089533 5 6 -0.000327991 0.000281016 0.000316403 6 1 -0.000151484 0.000080763 0.000035723 7 6 0.000037780 0.000795046 -0.000457347 8 1 0.000072296 0.000125111 -0.000096065 9 6 0.000080249 0.000056721 -0.000224027 10 1 0.000089054 0.000105413 -0.000098123 11 1 0.000008732 -0.000086643 -0.000035632 12 6 0.000143606 -0.000996402 0.000424529 13 1 -0.000020186 0.000097024 0.000046793 14 1 0.000035672 -0.000076038 -0.000146281 15 8 -0.000508054 -0.000028258 -0.000040107 16 6 -0.000162521 0.000228966 0.000271257 17 6 -0.000167447 0.000240925 -0.000567807 18 1 0.000015564 -0.000043409 0.000198703 19 1 -0.000007621 -0.000138389 -0.000013804 20 6 0.000664172 -0.000227630 0.000203637 21 6 0.000070698 -0.000319546 0.000060360 22 8 0.000240479 0.000240671 0.000113311 23 8 -0.000156214 -0.000056139 0.000001585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996402 RMS 0.000254222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000788227 RMS 0.000127216 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 11 13 14 15 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.10211 0.00119 0.00215 0.00715 0.01095 Eigenvalues --- 0.01184 0.01441 0.01510 0.01805 0.02071 Eigenvalues --- 0.02243 0.02774 0.03067 0.03154 0.03223 Eigenvalues --- 0.03394 0.03505 0.03798 0.03823 0.04034 Eigenvalues --- 0.04080 0.04335 0.04594 0.04786 0.06047 Eigenvalues --- 0.06401 0.06841 0.07216 0.07775 0.08332 Eigenvalues --- 0.09736 0.10000 0.10519 0.10776 0.11836 Eigenvalues --- 0.12509 0.13930 0.15464 0.17595 0.21812 Eigenvalues --- 0.24209 0.29741 0.30798 0.32491 0.32910 Eigenvalues --- 0.36859 0.38644 0.39481 0.39957 0.40074 Eigenvalues --- 0.40353 0.40525 0.40833 0.40982 0.41176 Eigenvalues --- 0.43967 0.44492 0.47093 0.50998 0.70685 Eigenvalues --- 0.73222 0.94866 0.96289 Eigenvectors required to have negative eigenvalues: R11 R8 R2 D73 R3 1 0.61659 0.57127 0.13356 -0.12931 -0.12487 D15 D6 R19 R5 D85 1 0.12312 -0.12219 -0.11989 -0.11974 0.10934 RFO step: Lambda0=1.460168465D-09 Lambda=-7.72692188D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01869060 RMS(Int)= 0.00016125 Iteration 2 RMS(Cart)= 0.00019729 RMS(Int)= 0.00006085 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07760 -0.00002 0.00000 0.00054 0.00054 2.07814 R2 2.64021 0.00004 0.00000 -0.00015 -0.00019 2.64002 R3 2.63583 -0.00018 0.00000 -0.00653 -0.00656 2.62927 R4 2.07778 -0.00003 0.00000 0.00004 0.00004 2.07782 R5 2.63414 0.00017 0.00000 0.00105 0.00104 2.63518 R6 2.08291 0.00003 0.00000 0.00014 0.00014 2.08305 R7 2.81561 -0.00002 0.00000 -0.00050 -0.00047 2.81514 R8 4.09222 0.00018 0.00000 0.03448 0.03447 4.12668 R9 2.08265 0.00012 0.00000 0.00035 0.00035 2.08300 R10 2.81241 0.00079 0.00000 0.01069 0.01072 2.82313 R11 4.11518 -0.00041 0.00000 -0.03104 -0.03103 4.08414 R12 2.12396 -0.00002 0.00000 0.00018 0.00018 2.12414 R13 2.12821 -0.00001 0.00000 0.00023 0.00023 2.12844 R14 2.87647 -0.00014 0.00000 -0.00026 -0.00020 2.87628 R15 2.12827 0.00006 0.00000 0.00006 0.00006 2.12833 R16 2.12405 0.00009 0.00000 -0.00048 -0.00048 2.12357 R17 2.66494 -0.00057 0.00000 -0.00367 -0.00368 2.66126 R18 2.66468 -0.00014 0.00000 -0.00073 -0.00073 2.66394 R19 2.66403 -0.00007 0.00000 -0.00031 -0.00033 2.66370 R20 2.06464 -0.00009 0.00000 0.00014 0.00014 2.06478 R21 2.81112 0.00012 0.00000 0.00281 0.00282 2.81394 R22 2.06517 -0.00002 0.00000 -0.00121 -0.00121 2.06396 R23 2.81182 0.00027 0.00000 0.00226 0.00226 2.81408 R24 2.30658 -0.00033 0.00000 -0.00060 -0.00060 2.30598 R25 2.30658 -0.00016 0.00000 -0.00064 -0.00064 2.30594 A1 2.10171 -0.00003 0.00000 -0.00308 -0.00308 2.09864 A2 2.10882 -0.00009 0.00000 -0.00051 -0.00050 2.10833 A3 2.06050 0.00010 0.00000 0.00292 0.00288 2.06338 A4 2.10121 0.00001 0.00000 -0.00097 -0.00098 2.10023 A5 2.06180 -0.00004 0.00000 -0.00032 -0.00034 2.06146 A6 2.10791 0.00003 0.00000 0.00038 0.00038 2.10829 A7 2.10435 0.00000 0.00000 -0.00300 -0.00306 2.10129 A8 2.08707 0.00008 0.00000 0.00514 0.00508 2.09215 A9 1.61848 0.00007 0.00000 0.00432 0.00438 1.62286 A10 2.02126 -0.00005 0.00000 0.00134 0.00141 2.02267 A11 1.70009 0.00006 0.00000 0.00655 0.00661 1.70669 A12 1.74783 -0.00021 0.00000 -0.02004 -0.02012 1.72770 A13 2.10309 0.00004 0.00000 0.00052 0.00048 2.10356 A14 2.09047 -0.00004 0.00000 -0.00797 -0.00804 2.08243 A15 1.61703 0.00009 0.00000 0.00026 0.00036 1.61739 A16 2.02168 0.00005 0.00000 0.00392 0.00400 2.02568 A17 1.70256 -0.00002 0.00000 -0.00679 -0.00677 1.69579 A18 1.74021 -0.00020 0.00000 0.01552 0.01542 1.75563 A19 1.92438 -0.00006 0.00000 -0.00055 -0.00048 1.92390 A20 1.87215 -0.00006 0.00000 0.00235 0.00241 1.87456 A21 1.98064 0.00018 0.00000 0.00156 0.00135 1.98199 A22 1.85581 0.00005 0.00000 -0.00251 -0.00254 1.85327 A23 1.92142 -0.00007 0.00000 -0.00093 -0.00087 1.92055 A24 1.90451 -0.00005 0.00000 -0.00011 -0.00005 1.90446 A25 1.98177 -0.00018 0.00000 -0.00157 -0.00179 1.97998 A26 1.87396 0.00003 0.00000 -0.00602 -0.00596 1.86801 A27 1.92443 0.00003 0.00000 0.00136 0.00143 1.92586 A28 1.90402 0.00006 0.00000 0.00190 0.00195 1.90597 A29 1.92104 0.00005 0.00000 0.00018 0.00025 1.92129 A30 1.85349 0.00002 0.00000 0.00444 0.00441 1.85789 A31 1.88356 0.00004 0.00000 -0.00044 -0.00045 1.88312 A32 1.87075 0.00019 0.00000 0.00922 0.00903 1.87978 A33 1.56305 -0.00011 0.00000 0.00640 0.00647 1.56953 A34 1.74091 -0.00010 0.00000 -0.01511 -0.01501 1.72589 A35 2.19885 0.00001 0.00000 -0.00309 -0.00306 2.19579 A36 1.86772 -0.00010 0.00000 -0.00029 -0.00030 1.86743 A37 2.10265 0.00010 0.00000 0.00238 0.00237 2.10502 A38 1.87915 -0.00011 0.00000 -0.00852 -0.00869 1.87047 A39 1.56518 0.00007 0.00000 -0.00869 -0.00856 1.55661 A40 1.73657 -0.00001 0.00000 0.01410 0.01418 1.75075 A41 2.19602 0.00004 0.00000 0.00872 0.00874 2.20476 A42 1.86786 -0.00011 0.00000 -0.00172 -0.00172 1.86614 A43 2.10192 0.00010 0.00000 -0.00472 -0.00473 2.09720 A44 1.90251 0.00011 0.00000 0.00223 0.00223 1.90475 A45 2.02733 -0.00023 0.00000 -0.00374 -0.00374 2.02358 A46 2.35334 0.00011 0.00000 0.00151 0.00151 2.35485 A47 1.90298 0.00006 0.00000 0.00029 0.00029 1.90327 A48 2.02601 -0.00005 0.00000 0.00060 0.00059 2.02660 A49 2.35418 -0.00001 0.00000 -0.00087 -0.00087 2.35331 D1 -0.00131 0.00004 0.00000 -0.00019 -0.00019 -0.00150 D2 -2.97655 0.00009 0.00000 0.00589 0.00593 -2.97062 D3 2.97482 -0.00005 0.00000 -0.00479 -0.00482 2.97000 D4 -0.00042 0.00000 0.00000 0.00130 0.00130 0.00088 D5 0.02656 -0.00008 0.00000 -0.00341 -0.00341 0.02316 D6 -2.70408 -0.00014 0.00000 -0.01339 -0.01343 -2.71750 D7 1.77642 0.00004 0.00000 0.00643 0.00650 1.78292 D8 -2.94887 0.00001 0.00000 0.00146 0.00150 -2.94737 D9 0.60368 -0.00006 0.00000 -0.00852 -0.00852 0.59516 D10 -1.19901 0.00013 0.00000 0.01130 0.01141 -1.18760 D11 2.94709 -0.00003 0.00000 -0.00053 -0.00057 2.94652 D12 -0.59815 0.00011 0.00000 -0.00966 -0.00964 -0.60779 D13 1.19541 -0.00007 0.00000 0.00718 0.00707 1.20248 D14 -0.02749 0.00002 0.00000 0.00572 0.00571 -0.02177 D15 2.71046 0.00016 0.00000 -0.00341 -0.00336 2.70711 D16 -1.77916 -0.00002 0.00000 0.01343 0.01335 -1.76581 D17 -2.74800 0.00009 0.00000 0.02839 0.02844 -2.71956 D18 1.52146 0.00010 0.00000 0.03034 0.03036 1.55182 D19 -0.58338 0.00009 0.00000 0.02789 0.02792 -0.55546 D20 0.78563 0.00002 0.00000 0.01991 0.01993 0.80556 D21 -1.22809 0.00003 0.00000 0.02186 0.02185 -1.20624 D22 2.95025 0.00002 0.00000 0.01942 0.01941 2.96966 D23 -1.01932 0.00007 0.00000 0.02280 0.02276 -0.99655 D24 -3.03304 0.00008 0.00000 0.02475 0.02468 -3.00835 D25 1.14531 0.00007 0.00000 0.02230 0.02224 1.16755 D26 1.03882 -0.00005 0.00000 -0.02704 -0.02692 1.01190 D27 -1.19116 -0.00010 0.00000 -0.03092 -0.03096 -1.22211 D28 2.98300 -0.00021 0.00000 -0.02577 -0.02576 2.95725 D29 -3.12711 -0.00003 0.00000 -0.02843 -0.02830 3.12777 D30 0.92609 -0.00008 0.00000 -0.03231 -0.03233 0.89376 D31 -1.18293 -0.00020 0.00000 -0.02716 -0.02713 -1.21006 D32 -1.06785 -0.00011 0.00000 -0.03011 -0.02993 -1.09778 D33 2.98536 -0.00016 0.00000 -0.03399 -0.03397 2.95139 D34 0.87633 -0.00028 0.00000 -0.02884 -0.02877 0.84757 D35 0.56688 -0.00009 0.00000 0.02803 0.02800 0.59488 D36 -1.53930 -0.00008 0.00000 0.03078 0.03076 -1.50854 D37 2.73190 -0.00014 0.00000 0.02816 0.02811 2.76001 D38 -2.96019 0.00005 0.00000 0.01870 0.01869 -2.94150 D39 1.21681 0.00006 0.00000 0.02146 0.02145 1.23826 D40 -0.79518 0.00000 0.00000 0.01883 0.01880 -0.77638 D41 -1.15638 -0.00007 0.00000 0.02040 0.02046 -1.13592 D42 3.02062 -0.00005 0.00000 0.02316 0.02322 3.04384 D43 1.00863 -0.00011 0.00000 0.02054 0.02057 1.02920 D44 -1.03499 0.00009 0.00000 -0.02213 -0.02227 -1.05726 D45 1.19522 0.00011 0.00000 -0.02085 -0.02086 1.17436 D46 -2.97820 0.00018 0.00000 -0.01859 -0.01863 -2.99683 D47 3.13216 0.00004 0.00000 -0.02180 -0.02193 3.11023 D48 -0.92082 0.00005 0.00000 -0.02052 -0.02051 -0.94133 D49 1.18894 0.00012 0.00000 -0.01826 -0.01828 1.17066 D50 1.07362 0.00004 0.00000 -0.02783 -0.02799 1.04563 D51 -2.97935 0.00005 0.00000 -0.02655 -0.02657 -3.00593 D52 -0.86959 0.00013 0.00000 -0.02430 -0.02434 -0.89393 D53 0.01046 -0.00003 0.00000 -0.03611 -0.03612 -0.02565 D54 2.09962 -0.00007 0.00000 -0.04344 -0.04346 2.05616 D55 -2.15639 0.00002 0.00000 -0.03689 -0.03687 -2.19326 D56 2.17670 -0.00003 0.00000 -0.03640 -0.03642 2.14027 D57 -2.01733 -0.00006 0.00000 -0.04373 -0.04377 -2.06110 D58 0.00985 0.00003 0.00000 -0.03718 -0.03718 -0.02733 D59 -2.07601 -0.00004 0.00000 -0.04002 -0.04001 -2.11602 D60 0.01315 -0.00008 0.00000 -0.04735 -0.04735 -0.03420 D61 2.04032 0.00001 0.00000 -0.04080 -0.04077 1.99956 D62 -0.01515 -0.00001 0.00000 0.00461 0.00465 -0.01050 D63 3.12395 0.00004 0.00000 0.00503 0.00508 3.12903 D64 0.01472 0.00003 0.00000 -0.00271 -0.00275 0.01197 D65 -3.12373 0.00001 0.00000 -0.00674 -0.00680 -3.13053 D66 -0.00206 0.00000 0.00000 0.02805 0.02806 0.02599 D67 1.79326 0.00002 0.00000 0.01387 0.01381 1.80707 D68 -1.85522 0.00010 0.00000 0.01639 0.01638 -1.83884 D69 -1.78911 -0.00002 0.00000 0.01357 0.01361 -1.77550 D70 0.00621 0.00001 0.00000 -0.00062 -0.00064 0.00558 D71 2.64092 0.00009 0.00000 0.00190 0.00193 2.64285 D72 1.85247 -0.00008 0.00000 0.01473 0.01473 1.86720 D73 -2.63539 -0.00005 0.00000 0.00054 0.00049 -2.63491 D74 -0.00069 0.00003 0.00000 0.00306 0.00305 0.00237 D75 1.93698 0.00010 0.00000 0.00364 0.00352 1.94050 D76 -1.20860 0.00013 0.00000 0.00875 0.00865 -1.19995 D77 -0.00861 -0.00003 0.00000 -0.00032 -0.00030 -0.00891 D78 3.12900 -0.00001 0.00000 0.00479 0.00483 3.13383 D79 -2.68332 -0.00007 0.00000 0.00258 0.00256 -2.68076 D80 0.45429 -0.00004 0.00000 0.00769 0.00770 0.46198 D81 -1.94329 0.00015 0.00000 -0.00063 -0.00050 -1.94379 D82 1.20146 0.00009 0.00000 -0.00114 -0.00103 1.20043 D83 0.00977 -0.00001 0.00000 -0.00483 -0.00485 0.00491 D84 -3.12866 -0.00007 0.00000 -0.00534 -0.00539 -3.13405 D85 2.67729 0.00005 0.00000 0.00215 0.00215 2.67944 D86 -0.46114 -0.00002 0.00000 0.00163 0.00161 -0.45953 Item Value Threshold Converged? Maximum Force 0.000788 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.066397 0.001800 NO RMS Displacement 0.018699 0.001200 NO Predicted change in Energy=-4.025369D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048439 1.450415 5.708082 2 1 0 -0.999364 1.835052 5.311673 3 6 0 0.975686 2.333103 6.059854 4 1 0 0.838997 3.417691 5.941691 5 6 0 0.238067 0.089252 5.676363 6 1 0 -0.478067 -0.621217 5.231999 7 6 0 2.229040 1.799824 6.358660 8 1 0 3.107503 2.457746 6.460916 9 6 0 1.208394 -0.487574 6.648459 10 1 0 1.652550 -1.435255 6.238458 11 1 0 0.628605 -0.784465 7.567315 12 6 0 2.315768 0.477224 7.047903 13 1 0 2.251678 0.677107 8.154433 14 1 0 3.320523 0.007579 6.867052 15 8 0 3.543642 -0.949609 4.281177 16 6 0 2.575764 1.203806 4.310372 17 6 0 1.562353 0.292021 3.951864 18 1 0 2.624403 2.254451 4.014349 19 1 0 0.691624 0.504990 3.327865 20 6 0 2.183786 -1.061124 3.932456 21 6 0 3.822117 0.413467 4.508614 22 8 0 1.785922 -2.188658 3.688670 23 8 0 4.972943 0.683312 4.811592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099702 0.000000 3 C 1.397037 2.169943 0.000000 4 H 2.170781 2.506240 1.099535 0.000000 5 C 1.391351 2.170726 2.392909 3.392642 0.000000 6 H 2.168617 2.512242 3.395107 4.307099 1.102303 7 C 2.394211 3.394115 1.394477 2.173379 2.712114 8 H 3.397270 4.309857 2.172793 2.517381 3.802493 9 C 2.493940 3.472144 2.890818 3.985858 1.489709 10 H 3.391424 4.311205 3.832828 4.929607 2.154260 11 H 2.984933 3.821004 3.480249 4.510547 2.119339 12 C 2.886467 3.980991 2.493260 3.471441 2.519620 13 H 3.445747 4.471174 2.959348 3.795088 3.246696 14 H 3.843812 4.941688 3.399689 4.317768 3.305442 15 O 4.549640 5.427261 4.531477 5.398678 3.735319 16 C 2.983429 3.765981 2.626071 3.252515 2.927967 17 C 2.649684 3.285181 2.992292 3.775244 2.183746 18 H 3.264856 3.871773 2.628410 2.873230 3.625600 19 H 2.665888 2.926431 3.299462 3.916329 2.427756 20 C 3.800461 4.519128 4.184029 5.089722 2.854891 21 C 4.182725 5.090431 3.767428 4.469684 3.783407 22 O 4.548160 5.155793 5.169654 6.115875 3.396418 23 O 5.158140 6.102871 4.500891 5.083646 4.849720 6 7 8 9 10 6 H 0.000000 7 C 3.802530 0.000000 8 H 4.883294 1.102277 0.000000 9 C 2.206438 2.521486 3.509515 0.000000 10 H 2.493019 3.288241 4.161951 1.124044 0.000000 11 H 2.589415 3.271206 4.228592 1.126320 1.799403 12 C 3.508503 1.493937 2.212208 1.522060 2.180055 13 H 4.204495 2.117972 2.602136 2.170918 2.914103 14 H 4.183069 2.159152 2.492717 2.180378 2.293259 15 O 4.145606 3.688292 4.068359 3.357213 2.764603 16 C 3.675050 2.161236 2.545574 3.193292 3.396245 17 C 2.576055 2.917295 3.656937 2.829253 2.867077 18 H 4.401983 2.420495 2.502080 4.057378 4.416457 19 H 2.502448 3.636752 4.411999 3.504080 3.627600 20 C 2.994627 3.751471 4.430441 2.942281 2.395794 21 C 4.481678 2.807588 2.915687 3.496048 3.334239 22 O 3.156641 4.820082 5.569649 3.462308 2.662109 23 O 5.620680 3.342009 3.057572 4.349354 4.189186 11 12 13 14 15 11 H 0.000000 12 C 2.169831 0.000000 13 H 2.261696 1.126264 0.000000 14 H 2.892080 1.123747 1.802234 0.000000 15 O 4.395841 3.346387 4.395167 2.766359 0.000000 16 C 4.283962 2.844222 3.893488 2.919287 2.361109 17 C 3.886153 3.191769 4.276102 3.416195 2.361271 18 H 5.083482 3.529341 4.446036 3.697422 3.343980 19 H 4.431659 4.059224 5.075348 4.436708 3.340460 20 C 3.963247 3.477060 4.566306 3.323575 1.408280 21 C 4.581398 2.953158 3.978414 2.445111 1.409699 22 O 4.284277 4.321124 5.326592 4.156991 2.230670 23 O 5.349920 3.479100 4.310442 2.722503 2.233981 16 17 18 19 20 16 C 0.000000 17 C 1.409568 0.000000 18 H 1.092635 2.232261 0.000000 19 H 2.236884 1.092199 2.695831 0.000000 20 C 2.329458 1.489146 3.345727 2.246061 0.000000 21 C 1.489071 2.330505 2.251231 3.347018 2.278268 22 O 3.538245 2.504601 4.533248 2.929746 1.220271 23 O 2.503717 3.538978 2.935935 4.534637 3.405192 21 22 23 21 C 0.000000 22 O 3.404329 0.000000 23 O 1.220251 4.434667 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.320335 0.667811 -0.671366 2 1 0 2.939686 1.200476 -1.407584 3 6 0 2.294831 -0.728863 -0.652291 4 1 0 2.892176 -1.305083 -1.373490 5 6 0 1.398341 1.353513 0.113233 6 1 0 1.261079 2.440394 -0.008927 7 6 0 1.345062 -1.357799 0.152037 8 1 0 1.164356 -2.441427 0.061978 9 6 0 0.972982 0.787392 1.423886 10 1 0 -0.038265 1.186273 1.709802 11 1 0 1.691892 1.166259 2.203775 12 6 0 0.961053 -0.734319 1.454212 13 1 0 1.700245 -1.095336 2.223453 14 1 0 -0.047289 -1.105802 1.782925 15 8 0 -2.080851 0.003296 0.270552 16 6 0 -0.292960 -0.706638 -1.098489 17 6 0 -0.293441 0.702917 -1.104693 18 1 0 0.068815 -1.349361 -1.904639 19 1 0 0.060911 1.346446 -1.912903 20 6 0 -1.426233 1.139771 -0.242430 21 6 0 -1.426994 -1.138486 -0.235469 22 8 0 -1.886033 2.218510 0.095162 23 8 0 -1.884549 -2.216137 0.108514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205173 0.8798855 0.6750842 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4930557521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004971 0.000580 0.001300 Ang= 0.59 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) = -0.503293791906E-01 A.U. after 15 cycles NFock= 14 Conv=0.21D-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 -0.000618453 0.001624924 -0.000473328 2 1 -0.000046712 -0.000039699 0.000039745 3 6 0.000655179 0.000396450 -0.000062668 4 1 0.000033075 0.000017147 0.000056713 5 6 0.000418130 -0.002211491 0.000395485 6 1 0.000308255 -0.000126708 -0.000141871 7 6 -0.000628487 -0.001818873 0.001995715 8 1 -0.000040249 -0.000291950 0.000417109 9 6 0.000047901 -0.000007899 0.000242359 10 1 -0.000038733 -0.000084142 0.000166214 11 1 -0.000046224 0.000125735 -0.000082473 12 6 -0.000051568 0.002628736 -0.001499590 13 1 0.000154251 -0.000221346 -0.000136590 14 1 -0.000126758 0.000205956 -0.000353933 15 8 0.001109572 0.000896546 0.000499297 16 6 -0.000034237 -0.000949608 -0.000816426 17 6 0.000648474 -0.000679238 -0.000243343 18 1 0.000363941 0.000030720 -0.000051187 19 1 -0.000189569 0.000404314 0.000355692 20 6 -0.001139380 0.000711066 -0.000082304 21 6 -0.000458340 -0.000055804 0.000209899 22 8 -0.000716781 -0.000738004 -0.000403685 23 8 0.000396712 0.000183166 -0.000030830 ------------------------------------------------------------------- Cartesian Forces: Max 0.002628736 RMS 0.000716717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002606936 RMS 0.000345512 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 10 11 13 14 15 17 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.10195 0.00156 0.00370 0.00701 0.01094 Eigenvalues --- 0.01228 0.01401 0.01491 0.01801 0.02155 Eigenvalues --- 0.02299 0.02794 0.03057 0.03152 0.03246 Eigenvalues --- 0.03410 0.03505 0.03798 0.03835 0.04013 Eigenvalues --- 0.04085 0.04355 0.04534 0.04784 0.06051 Eigenvalues --- 0.06399 0.06891 0.07232 0.07795 0.08330 Eigenvalues --- 0.09744 0.09995 0.10528 0.10775 0.11875 Eigenvalues --- 0.12563 0.14074 0.15478 0.17715 0.21874 Eigenvalues --- 0.24313 0.29855 0.30941 0.32527 0.33213 Eigenvalues --- 0.36916 0.38684 0.39511 0.39967 0.40075 Eigenvalues --- 0.40362 0.40526 0.40832 0.41000 0.41206 Eigenvalues --- 0.43986 0.44555 0.47155 0.51065 0.70738 Eigenvalues --- 0.73278 0.94883 0.96301 Eigenvectors required to have negative eigenvalues: R11 R8 R2 D73 D6 1 0.61747 0.56896 0.13336 -0.12968 -0.12615 R3 D15 R19 R5 D85 1 -0.12532 0.12313 -0.11991 -0.11889 0.10890 RFO step: Lambda0=1.842608843D-06 Lambda=-1.76434848D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01526134 RMS(Int)= 0.00009822 Iteration 2 RMS(Cart)= 0.00012073 RMS(Int)= 0.00003762 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07814 0.00001 0.00000 -0.00040 -0.00040 2.07773 R2 2.64002 0.00024 0.00000 -0.00043 -0.00045 2.63957 R3 2.62927 0.00166 0.00000 0.00564 0.00563 2.63490 R4 2.07782 0.00001 0.00000 -0.00006 -0.00006 2.07776 R5 2.63518 -0.00021 0.00000 -0.00043 -0.00043 2.63475 R6 2.08305 -0.00006 0.00000 -0.00016 -0.00016 2.08289 R7 2.81514 -0.00028 0.00000 0.00005 0.00007 2.81521 R8 4.12668 -0.00021 0.00000 -0.02465 -0.02466 4.10202 R9 2.08300 -0.00017 0.00000 -0.00008 -0.00008 2.08292 R10 2.82313 -0.00261 0.00000 -0.00780 -0.00779 2.81535 R11 4.08414 0.00076 0.00000 0.01882 0.01882 4.10296 R12 2.12414 0.00000 0.00000 -0.00003 -0.00003 2.12411 R13 2.12844 -0.00008 0.00000 -0.00027 -0.00027 2.12817 R14 2.87628 0.00021 0.00000 0.00006 0.00010 2.87638 R15 2.12833 -0.00018 0.00000 -0.00013 -0.00013 2.12820 R16 2.12357 -0.00014 0.00000 0.00040 0.00040 2.12397 R17 2.66126 0.00125 0.00000 0.00221 0.00221 2.66347 R18 2.66394 -0.00039 0.00000 -0.00018 -0.00019 2.66376 R19 2.66370 0.00000 0.00000 0.00059 0.00058 2.66428 R20 2.06478 0.00006 0.00000 -0.00013 -0.00013 2.06465 R21 2.81394 -0.00032 0.00000 -0.00155 -0.00155 2.81239 R22 2.06396 0.00003 0.00000 0.00071 0.00071 2.06467 R23 2.81408 -0.00073 0.00000 -0.00159 -0.00159 2.81249 R24 2.30598 0.00100 0.00000 0.00048 0.00048 2.30646 R25 2.30594 0.00041 0.00000 0.00051 0.00051 2.30645 A1 2.09864 0.00024 0.00000 0.00270 0.00271 2.10135 A2 2.10833 0.00011 0.00000 -0.00051 -0.00050 2.10783 A3 2.06338 -0.00034 0.00000 -0.00187 -0.00189 2.06149 A4 2.10023 0.00009 0.00000 0.00097 0.00096 2.10120 A5 2.06146 -0.00007 0.00000 0.00024 0.00023 2.06169 A6 2.10829 -0.00001 0.00000 -0.00051 -0.00051 2.10778 A7 2.10129 0.00003 0.00000 0.00161 0.00158 2.10287 A8 2.09215 -0.00019 0.00000 -0.00349 -0.00351 2.08864 A9 1.62286 0.00005 0.00000 -0.00401 -0.00399 1.61887 A10 2.02267 0.00023 0.00000 -0.00027 -0.00024 2.02243 A11 1.70669 -0.00012 0.00000 -0.00463 -0.00460 1.70210 A12 1.72770 -0.00012 0.00000 0.01444 0.01439 1.74209 A13 2.10356 -0.00013 0.00000 -0.00024 -0.00027 2.10329 A14 2.08243 0.00041 0.00000 0.00610 0.00607 2.08850 A15 1.61739 0.00015 0.00000 0.00082 0.00087 1.61826 A16 2.02568 -0.00028 0.00000 -0.00353 -0.00349 2.02219 A17 1.69579 0.00018 0.00000 0.00615 0.00617 1.70196 A18 1.75563 -0.00035 0.00000 -0.01279 -0.01286 1.74278 A19 1.92390 0.00006 0.00000 0.00026 0.00029 1.92420 A20 1.87456 0.00020 0.00000 -0.00162 -0.00159 1.87297 A21 1.98199 -0.00043 0.00000 -0.00054 -0.00065 1.98134 A22 1.85327 -0.00008 0.00000 0.00177 0.00175 1.85503 A23 1.92055 0.00019 0.00000 -0.00035 -0.00033 1.92022 A24 1.90446 0.00008 0.00000 0.00063 0.00066 1.90512 A25 1.97998 0.00079 0.00000 0.00136 0.00125 1.98123 A26 1.86801 -0.00019 0.00000 0.00447 0.00450 1.87251 A27 1.92586 -0.00035 0.00000 -0.00130 -0.00127 1.92460 A28 1.90597 -0.00027 0.00000 -0.00084 -0.00081 1.90516 A29 1.92129 -0.00018 0.00000 -0.00097 -0.00094 1.92035 A30 1.85789 0.00016 0.00000 -0.00285 -0.00287 1.85502 A31 1.88312 0.00005 0.00000 0.00038 0.00038 1.88349 A32 1.87978 -0.00011 0.00000 -0.00471 -0.00485 1.87493 A33 1.56953 0.00005 0.00000 -0.00672 -0.00666 1.56287 A34 1.72589 -0.00011 0.00000 0.01210 0.01217 1.73806 A35 2.19579 0.00013 0.00000 0.00322 0.00324 2.19903 A36 1.86743 0.00020 0.00000 -0.00008 -0.00008 1.86734 A37 2.10502 -0.00027 0.00000 -0.00287 -0.00287 2.10215 A38 1.87047 0.00006 0.00000 0.00508 0.00495 1.87542 A39 1.55661 0.00005 0.00000 0.00734 0.00743 1.56404 A40 1.75075 -0.00028 0.00000 -0.01248 -0.01242 1.73833 A41 2.20476 -0.00009 0.00000 -0.00596 -0.00595 2.19882 A42 1.86614 0.00020 0.00000 0.00103 0.00104 1.86718 A43 2.09720 -0.00004 0.00000 0.00430 0.00430 2.10150 A44 1.90475 -0.00036 0.00000 -0.00136 -0.00137 1.90338 A45 2.02358 0.00071 0.00000 0.00274 0.00274 2.02632 A46 2.35485 -0.00035 0.00000 -0.00138 -0.00137 2.35348 A47 1.90327 -0.00009 0.00000 -0.00003 -0.00003 1.90324 A48 2.02660 0.00014 0.00000 -0.00034 -0.00035 2.02626 A49 2.35331 -0.00005 0.00000 0.00038 0.00038 2.35368 D1 -0.00150 -0.00003 0.00000 0.00133 0.00134 -0.00017 D2 -2.97062 -0.00013 0.00000 -0.00318 -0.00315 -2.97378 D3 2.97000 0.00006 0.00000 0.00338 0.00336 2.97336 D4 0.00088 -0.00004 0.00000 -0.00113 -0.00113 -0.00024 D5 0.02316 0.00009 0.00000 0.00139 0.00139 0.02455 D6 -2.71750 -0.00017 0.00000 0.00762 0.00760 -2.70991 D7 1.78292 -0.00002 0.00000 -0.00621 -0.00616 1.77676 D8 -2.94737 -0.00001 0.00000 -0.00099 -0.00096 -2.94833 D9 0.59516 -0.00027 0.00000 0.00524 0.00524 0.60040 D10 -1.18760 -0.00012 0.00000 -0.00859 -0.00852 -1.19612 D11 2.94652 0.00021 0.00000 0.00187 0.00183 2.94835 D12 -0.60779 0.00016 0.00000 0.00745 0.00746 -0.60033 D13 1.20248 -0.00008 0.00000 -0.00580 -0.00587 1.19660 D14 -0.02177 0.00009 0.00000 -0.00282 -0.00282 -0.02459 D15 2.70711 0.00005 0.00000 0.00277 0.00280 2.70991 D16 -1.76581 -0.00019 0.00000 -0.01048 -0.01053 -1.77634 D17 -2.71956 0.00013 0.00000 -0.01797 -0.01794 -2.73750 D18 1.55182 0.00009 0.00000 -0.01930 -0.01929 1.53253 D19 -0.55546 0.00011 0.00000 -0.01863 -0.01862 -0.57407 D20 0.80556 -0.00008 0.00000 -0.01247 -0.01246 0.79310 D21 -1.20624 -0.00012 0.00000 -0.01380 -0.01381 -1.22005 D22 2.96966 -0.00010 0.00000 -0.01313 -0.01313 2.95653 D23 -0.99655 0.00007 0.00000 -0.01483 -0.01485 -1.01141 D24 -3.00835 0.00002 0.00000 -0.01616 -0.01620 -3.02456 D25 1.16755 0.00005 0.00000 -0.01549 -0.01553 1.15202 D26 1.01190 0.00011 0.00000 0.02320 0.02326 1.03516 D27 -1.22211 0.00017 0.00000 0.02565 0.02562 -1.19649 D28 2.95725 0.00023 0.00000 0.02091 0.02091 2.97816 D29 3.12777 0.00013 0.00000 0.02341 0.02347 -3.13194 D30 0.89376 0.00020 0.00000 0.02585 0.02584 0.91960 D31 -1.21006 0.00025 0.00000 0.02111 0.02113 -1.18893 D32 -1.09778 0.00031 0.00000 0.02540 0.02549 -1.07229 D33 2.95139 0.00037 0.00000 0.02785 0.02786 2.97925 D34 0.84757 0.00043 0.00000 0.02311 0.02315 0.87071 D35 0.59488 -0.00003 0.00000 -0.01999 -0.02000 0.57489 D36 -1.50854 -0.00005 0.00000 -0.02283 -0.02284 -1.53138 D37 2.76001 0.00005 0.00000 -0.02126 -0.02129 2.73871 D38 -2.94150 -0.00005 0.00000 -0.01401 -0.01401 -2.95551 D39 1.23826 -0.00007 0.00000 -0.01685 -0.01686 1.22140 D40 -0.77638 0.00003 0.00000 -0.01529 -0.01531 -0.79169 D41 -1.13592 -0.00012 0.00000 -0.01500 -0.01495 -1.15087 D42 3.04384 -0.00014 0.00000 -0.01784 -0.01779 3.02605 D43 1.02920 -0.00004 0.00000 -0.01628 -0.01624 1.01296 D44 -1.05726 -0.00026 0.00000 0.02038 0.02031 -1.03695 D45 1.17436 -0.00013 0.00000 0.01998 0.01999 1.19435 D46 -2.99683 -0.00041 0.00000 0.01697 0.01694 -2.97989 D47 3.11023 -0.00018 0.00000 0.01968 0.01961 3.12984 D48 -0.94133 -0.00005 0.00000 0.01928 0.01929 -0.92204 D49 1.17066 -0.00032 0.00000 0.01627 0.01625 1.18691 D50 1.04563 0.00015 0.00000 0.02477 0.02469 1.07032 D51 -3.00593 0.00028 0.00000 0.02437 0.02436 -2.98156 D52 -0.89393 0.00000 0.00000 0.02135 0.02132 -0.87261 D53 -0.02565 0.00017 0.00000 0.02505 0.02505 -0.00060 D54 2.05616 0.00025 0.00000 0.03100 0.03099 2.08716 D55 -2.19326 0.00019 0.00000 0.02651 0.02652 -2.16674 D56 2.14027 0.00008 0.00000 0.02473 0.02471 2.16498 D57 -2.06110 0.00016 0.00000 0.03068 0.03066 -2.03044 D58 -0.02733 0.00009 0.00000 0.02619 0.02619 -0.00115 D59 -2.11602 0.00014 0.00000 0.02702 0.02702 -2.08900 D60 -0.03420 0.00022 0.00000 0.03297 0.03297 -0.00124 D61 1.99956 0.00015 0.00000 0.02848 0.02850 2.02806 D62 -0.01050 -0.00001 0.00000 -0.00535 -0.00532 -0.01581 D63 3.12903 -0.00001 0.00000 -0.00607 -0.00603 3.12300 D64 0.01197 -0.00003 0.00000 0.00424 0.00421 0.01618 D65 -3.13053 0.00000 0.00000 0.00736 0.00731 -3.12322 D66 0.02599 -0.00018 0.00000 -0.02496 -0.02497 0.00102 D67 1.80707 -0.00011 0.00000 -0.01387 -0.01391 1.79316 D68 -1.83884 0.00003 0.00000 -0.01344 -0.01345 -1.85229 D69 -1.77550 -0.00022 0.00000 -0.01378 -0.01376 -1.78926 D70 0.00558 -0.00015 0.00000 -0.00270 -0.00270 0.00287 D71 2.64285 -0.00002 0.00000 -0.00226 -0.00224 2.64061 D72 1.86720 -0.00026 0.00000 -0.01329 -0.01329 1.85391 D73 -2.63491 -0.00019 0.00000 -0.00220 -0.00223 -2.63714 D74 0.00237 -0.00005 0.00000 -0.00177 -0.00177 0.00059 D75 1.94050 -0.00005 0.00000 -0.00185 -0.00194 1.93856 D76 -1.19995 -0.00009 0.00000 -0.00579 -0.00587 -1.20581 D77 -0.00891 0.00005 0.00000 -0.00145 -0.00143 -0.01034 D78 3.13383 0.00001 0.00000 -0.00539 -0.00536 3.12847 D79 -2.68076 -0.00011 0.00000 -0.00303 -0.00305 -2.68380 D80 0.46198 -0.00015 0.00000 -0.00698 -0.00697 0.45501 D81 -1.94379 0.00002 0.00000 0.00356 0.00365 -1.94014 D82 1.20043 0.00002 0.00000 0.00446 0.00454 1.20497 D83 0.00491 0.00004 0.00000 0.00445 0.00443 0.00934 D84 -3.13405 0.00004 0.00000 0.00535 0.00532 -3.12873 D85 2.67944 0.00014 0.00000 0.00137 0.00138 2.68081 D86 -0.45953 0.00014 0.00000 0.00228 0.00227 -0.45726 Item Value Threshold Converged? Maximum Force 0.002607 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.055789 0.001800 NO RMS Displacement 0.015264 0.001200 NO Predicted change in Energy=-8.956495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049978 1.441103 5.699384 2 1 0 -1.002870 1.815355 5.298377 3 6 0 0.964132 2.331854 6.058822 4 1 0 0.818992 3.415666 5.943936 5 6 0 0.251213 0.080028 5.669208 6 1 0 -0.453791 -0.638880 5.220849 7 6 0 2.219353 1.809073 6.367128 8 1 0 3.090977 2.474640 6.477628 9 6 0 1.216097 -0.483745 6.654347 10 1 0 1.663278 -1.436390 6.259458 11 1 0 0.629830 -0.767195 7.573164 12 6 0 2.320836 0.487101 7.046573 13 1 0 2.270200 0.676091 8.155640 14 1 0 3.326621 0.025038 6.851190 15 8 0 3.528266 -0.962056 4.280875 16 6 0 2.584615 1.201156 4.315031 17 6 0 1.561569 0.301195 3.952826 18 1 0 2.647825 2.252360 4.024038 19 1 0 0.694276 0.532201 3.329800 20 6 0 2.167492 -1.057926 3.926415 21 6 0 3.821639 0.397302 4.511196 22 8 0 1.756399 -2.178770 3.672657 23 8 0 4.976525 0.653938 4.811274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099489 0.000000 3 C 1.396801 2.171208 0.000000 4 H 2.171132 2.509368 1.099506 0.000000 5 C 1.394328 2.172924 2.393903 3.394750 0.000000 6 H 2.172185 2.516102 3.396758 4.310705 1.102218 7 C 2.393982 3.394848 1.394250 2.172842 2.711137 8 H 3.396979 4.311018 2.172385 2.516401 3.801575 9 C 2.493980 3.471071 2.888898 3.983439 1.489745 10 H 3.395422 4.313452 3.837802 4.935060 2.154495 11 H 2.974856 3.809190 3.465414 4.492938 2.118061 12 C 2.888910 3.983400 2.493875 3.471000 2.519163 13 H 3.464341 4.491644 2.973888 3.808269 3.257904 14 H 3.838400 4.935682 3.395674 4.313661 3.295184 15 O 4.537750 5.411148 4.537150 5.410212 3.708435 16 C 2.985815 3.770180 2.635384 3.267233 2.921556 17 C 2.635705 3.267956 2.985921 3.770394 2.170695 18 H 3.277662 3.891335 2.642251 2.895500 3.628962 19 H 2.644796 2.898635 3.280112 3.894051 2.423550 20 C 3.782293 4.493242 4.181608 5.089388 2.829204 21 C 4.182192 5.089835 3.781928 4.492121 3.766908 22 O 4.524832 5.119528 5.164029 6.110250 3.369565 23 O 5.164698 6.110592 4.524498 5.118120 4.836735 6 7 8 9 10 6 H 0.000000 7 C 3.801595 0.000000 8 H 4.882508 1.102234 0.000000 9 C 2.206243 2.519133 3.506915 0.000000 10 H 2.489320 3.294516 4.169182 1.124029 0.000000 11 H 2.593084 3.258567 4.215085 1.126178 1.800461 12 C 3.507087 1.489817 2.206157 1.522114 2.179850 13 H 4.214531 2.117784 2.593102 2.170307 2.902832 14 H 4.170169 2.154794 2.489102 2.179889 2.291860 15 O 4.104239 3.707407 4.102174 3.347877 2.760066 16 C 3.665808 2.171194 2.560272 3.191259 3.403866 17 C 2.559941 2.921512 3.665731 2.834378 2.889653 18 H 4.405865 2.422843 2.503178 4.056432 4.424173 19 H 2.503109 3.630651 4.407502 3.515261 3.660220 20 C 2.953351 3.765562 4.454273 2.945582 2.416724 21 C 4.456072 2.829293 2.952297 3.486860 3.328268 22 O 3.106944 4.835017 5.594925 3.472105 2.692831 23 O 5.597094 3.370018 3.105960 4.339593 4.176639 11 12 13 14 15 11 H 0.000000 12 C 2.170267 0.000000 13 H 2.261231 1.126193 0.000000 14 H 2.901993 1.123957 1.800412 0.000000 15 O 4.390680 3.347690 4.390906 2.760713 0.000000 16 C 4.279138 2.835626 3.889065 2.892391 2.360325 17 C 3.887987 3.190975 4.278592 3.404730 2.360365 18 H 5.078022 3.515506 4.438171 3.662583 3.342695 19 H 4.438324 4.057356 5.078678 4.425680 3.341983 20 C 3.968338 3.485113 4.572057 3.327266 1.409447 21 C 4.573767 2.947644 3.970725 2.420577 1.409600 22 O 4.298332 4.336907 5.339602 4.174378 2.233794 23 O 5.342417 3.475209 4.302263 2.697954 2.233879 16 17 18 19 20 16 C 0.000000 17 C 1.409875 0.000000 18 H 1.092566 2.234294 0.000000 19 H 2.234181 1.092576 2.693932 0.000000 20 C 2.329908 1.488305 3.346378 2.248292 0.000000 21 C 1.488251 2.330007 2.248644 3.345788 2.279444 22 O 3.538713 2.503334 4.533544 2.931727 1.220525 23 O 2.503386 3.538826 2.932156 4.532907 3.406483 21 22 23 21 C 0.000000 22 O 3.406540 0.000000 23 O 1.220521 4.437330 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307059 0.696224 -0.664932 2 1 0 2.916123 1.251203 -1.392884 3 6 0 2.305771 -0.700575 -0.663381 4 1 0 2.913748 -1.258162 -1.390274 5 6 0 1.371846 1.355035 0.132248 6 1 0 1.213454 2.440744 0.027214 7 6 0 1.369694 -1.356100 0.135356 8 1 0 1.209127 -2.441759 0.032975 9 6 0 0.967858 0.762346 1.437948 10 1 0 -0.042492 1.148081 1.744285 11 1 0 1.695671 1.132500 2.213545 12 6 0 0.967071 -0.759766 1.439901 13 1 0 1.695460 -1.128730 2.215545 14 1 0 -0.043213 -1.143776 1.748350 15 8 0 -2.077610 0.000961 0.274463 16 6 0 -0.293244 -0.705387 -1.099671 17 6 0 -0.292451 0.704487 -1.100156 18 1 0 0.066126 -1.347988 -1.906900 19 1 0 0.065379 1.345943 -1.908991 20 6 0 -1.424767 1.140095 -0.238090 21 6 0 -1.426462 -1.139349 -0.238053 22 8 0 -1.884784 2.219427 0.098224 23 8 0 -1.888061 -2.217902 0.098578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200543 0.8805013 0.6752500 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5314834002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004742 -0.000053 -0.001863 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504191805375E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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 -0.000045752 -0.000097678 -0.000036368 2 1 0.000019849 0.000009678 -0.000030300 3 6 0.000043492 0.000121736 0.000025470 4 1 0.000004869 -0.000006531 -0.000033418 5 6 -0.000077035 0.000079334 0.000118614 6 1 -0.000000962 -0.000020565 0.000015010 7 6 -0.000033290 -0.000045184 0.000156653 8 1 -0.000017872 0.000008978 0.000006317 9 6 0.000063033 -0.000052396 -0.000033889 10 1 -0.000005739 0.000004437 -0.000004478 11 1 0.000003995 0.000004288 -0.000008002 12 6 -0.000002402 0.000026583 -0.000047549 13 1 0.000002611 -0.000022074 0.000000158 14 1 0.000020555 0.000017335 -0.000077789 15 8 0.000098164 -0.000016469 0.000037558 16 6 0.000070185 -0.000006582 -0.000013651 17 6 0.000050741 -0.000056240 -0.000096368 18 1 0.000045142 -0.000023823 -0.000041881 19 1 -0.000031367 -0.000006795 0.000036859 20 6 -0.000134526 0.000012653 -0.000086463 21 6 -0.000040546 0.000087260 0.000103745 22 8 -0.000034112 -0.000038773 0.000006450 23 8 0.000000965 0.000020825 0.000003322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156653 RMS 0.000052945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140645 RMS 0.000030028 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 11 13 14 15 17 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.10074 0.00119 0.00394 0.00705 0.01091 Eigenvalues --- 0.01185 0.01419 0.01462 0.01786 0.02146 Eigenvalues --- 0.02298 0.02794 0.03063 0.03134 0.03258 Eigenvalues --- 0.03388 0.03501 0.03789 0.03841 0.04002 Eigenvalues --- 0.04081 0.04347 0.04529 0.04778 0.06039 Eigenvalues --- 0.06398 0.06896 0.07114 0.07789 0.08322 Eigenvalues --- 0.09762 0.10004 0.10526 0.10787 0.11858 Eigenvalues --- 0.12458 0.13771 0.15473 0.17655 0.21867 Eigenvalues --- 0.24243 0.29902 0.30878 0.32521 0.33362 Eigenvalues --- 0.36906 0.38660 0.39515 0.39965 0.40074 Eigenvalues --- 0.40360 0.40526 0.40829 0.41001 0.41219 Eigenvalues --- 0.43979 0.44583 0.47125 0.51052 0.70671 Eigenvalues --- 0.73236 0.94880 0.96327 Eigenvectors required to have negative eigenvalues: R11 R8 R2 D73 D6 1 0.61758 0.56748 0.13271 -0.12871 -0.12786 D15 R3 R19 R5 D85 1 0.12375 -0.12345 -0.12043 -0.11999 0.11016 RFO step: Lambda0=1.133236862D-07 Lambda=-1.13460048D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097972 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07773 R2 2.63957 0.00010 0.00000 0.00002 0.00002 2.63959 R3 2.63490 -0.00001 0.00000 -0.00006 -0.00006 2.63483 R4 2.07776 0.00000 0.00000 -0.00003 -0.00003 2.07774 R5 2.63475 0.00002 0.00000 0.00018 0.00018 2.63493 R6 2.08289 0.00001 0.00000 0.00005 0.00005 2.08294 R7 2.81521 0.00001 0.00000 0.00008 0.00008 2.81529 R8 4.10202 0.00003 0.00000 -0.00074 -0.00074 4.10128 R9 2.08292 -0.00001 0.00000 0.00002 0.00002 2.08294 R10 2.81535 -0.00006 0.00000 -0.00014 -0.00014 2.81521 R11 4.10296 0.00002 0.00000 -0.00124 -0.00124 4.10172 R12 2.12411 0.00000 0.00000 -0.00001 -0.00001 2.12409 R13 2.12817 -0.00001 0.00000 -0.00003 -0.00003 2.12814 R14 2.87638 -0.00001 0.00000 -0.00006 -0.00006 2.87631 R15 2.12820 0.00000 0.00000 -0.00003 -0.00003 2.12817 R16 2.12397 0.00002 0.00000 0.00008 0.00008 2.12405 R17 2.66347 0.00014 0.00000 0.00045 0.00045 2.66392 R18 2.66376 0.00007 0.00000 0.00012 0.00012 2.66387 R19 2.66428 0.00005 0.00000 0.00022 0.00022 2.66450 R20 2.06465 -0.00001 0.00000 0.00004 0.00004 2.06469 R21 2.81239 -0.00007 0.00000 -0.00018 -0.00018 2.81221 R22 2.06467 0.00000 0.00000 0.00003 0.00003 2.06469 R23 2.81249 -0.00003 0.00000 -0.00025 -0.00025 2.81224 R24 2.30646 0.00005 0.00000 0.00001 0.00001 2.30646 R25 2.30645 0.00001 0.00000 0.00002 0.00002 2.30647 A1 2.10135 -0.00001 0.00000 0.00001 0.00001 2.10135 A2 2.10783 0.00000 0.00000 0.00004 0.00004 2.10787 A3 2.06149 0.00001 0.00000 -0.00006 -0.00006 2.06143 A4 2.10120 0.00002 0.00000 0.00005 0.00005 2.10125 A5 2.06169 -0.00004 0.00000 -0.00009 -0.00009 2.06160 A6 2.10778 0.00002 0.00000 0.00000 0.00000 2.10779 A7 2.10287 0.00000 0.00000 0.00027 0.00027 2.10313 A8 2.08864 0.00003 0.00000 0.00029 0.00029 2.08893 A9 1.61887 0.00004 0.00000 -0.00029 -0.00029 1.61857 A10 2.02243 -0.00001 0.00000 -0.00054 -0.00054 2.02189 A11 1.70210 0.00001 0.00000 0.00031 0.00031 1.70241 A12 1.74209 -0.00008 0.00000 -0.00002 -0.00002 1.74207 A13 2.10329 -0.00002 0.00000 -0.00042 -0.00042 2.10287 A14 2.08850 0.00004 0.00000 0.00033 0.00033 2.08883 A15 1.61826 0.00004 0.00000 0.00040 0.00040 1.61866 A16 2.02219 0.00000 0.00000 0.00006 0.00006 2.02225 A17 1.70196 0.00001 0.00000 0.00039 0.00039 1.70235 A18 1.74278 -0.00009 0.00000 -0.00076 -0.00076 1.74202 A19 1.92420 -0.00002 0.00000 -0.00012 -0.00012 1.92408 A20 1.87297 0.00002 0.00000 0.00007 0.00007 1.87305 A21 1.98134 -0.00001 0.00000 -0.00009 -0.00009 1.98125 A22 1.85503 0.00000 0.00000 0.00005 0.00005 1.85508 A23 1.92022 0.00003 0.00000 0.00014 0.00014 1.92036 A24 1.90512 -0.00002 0.00000 -0.00004 -0.00004 1.90508 A25 1.98123 0.00003 0.00000 0.00002 0.00002 1.98125 A26 1.87251 0.00001 0.00000 0.00026 0.00026 1.87277 A27 1.92460 -0.00005 0.00000 -0.00032 -0.00032 1.92428 A28 1.90516 -0.00004 0.00000 -0.00007 -0.00007 1.90509 A29 1.92035 0.00002 0.00000 0.00005 0.00005 1.92039 A30 1.85502 0.00002 0.00000 0.00008 0.00008 1.85510 A31 1.88349 0.00000 0.00000 0.00002 0.00002 1.88351 A32 1.87493 0.00000 0.00000 0.00008 0.00008 1.87501 A33 1.56287 0.00003 0.00000 0.00083 0.00083 1.56370 A34 1.73806 -0.00006 0.00000 0.00005 0.00005 1.73811 A35 2.19903 -0.00001 0.00000 -0.00028 -0.00028 2.19875 A36 1.86734 0.00003 0.00000 0.00001 0.00001 1.86735 A37 2.10215 -0.00001 0.00000 -0.00026 -0.00026 2.10189 A38 1.87542 -0.00001 0.00000 -0.00005 -0.00005 1.87537 A39 1.56404 0.00002 0.00000 0.00029 0.00029 1.56433 A40 1.73833 -0.00003 0.00000 -0.00051 -0.00051 1.73782 A41 2.19882 0.00000 0.00000 -0.00012 -0.00012 2.19870 A42 1.86718 0.00002 0.00000 0.00013 0.00013 1.86731 A43 2.10150 -0.00001 0.00000 0.00009 0.00009 2.10159 A44 1.90338 -0.00005 0.00000 -0.00015 -0.00015 1.90323 A45 2.02632 0.00004 0.00000 0.00003 0.00003 2.02635 A46 2.35348 0.00001 0.00000 0.00012 0.00012 2.35360 A47 1.90324 -0.00001 0.00000 -0.00001 -0.00001 1.90323 A48 2.02626 0.00003 0.00000 0.00008 0.00008 2.02633 A49 2.35368 -0.00002 0.00000 -0.00006 -0.00006 2.35362 D1 -0.00017 0.00000 0.00000 0.00008 0.00008 -0.00008 D2 -2.97378 0.00000 0.00000 0.00032 0.00032 -2.97345 D3 2.97336 0.00000 0.00000 -0.00002 -0.00002 2.97334 D4 -0.00024 0.00000 0.00000 0.00022 0.00022 -0.00002 D5 0.02455 -0.00002 0.00000 -0.00056 -0.00056 0.02398 D6 -2.70991 -0.00006 0.00000 -0.00048 -0.00048 -2.71039 D7 1.77676 0.00001 0.00000 -0.00034 -0.00034 1.77642 D8 -2.94833 -0.00002 0.00000 -0.00046 -0.00046 -2.94879 D9 0.60040 -0.00006 0.00000 -0.00037 -0.00037 0.60003 D10 -1.19612 0.00001 0.00000 -0.00023 -0.00023 -1.19635 D11 2.94835 0.00001 0.00000 0.00035 0.00035 2.94871 D12 -0.60033 0.00005 0.00000 0.00030 0.00030 -0.60003 D13 1.19660 -0.00002 0.00000 -0.00028 -0.00028 1.19632 D14 -0.02459 0.00002 0.00000 0.00059 0.00059 -0.02401 D15 2.70991 0.00006 0.00000 0.00053 0.00053 2.71044 D16 -1.77634 -0.00001 0.00000 -0.00005 -0.00005 -1.77639 D17 -2.73750 0.00002 0.00000 -0.00007 -0.00007 -2.73757 D18 1.53253 0.00002 0.00000 -0.00011 -0.00011 1.53243 D19 -0.57407 0.00004 0.00000 -0.00005 -0.00005 -0.57412 D20 0.79310 -0.00001 0.00000 -0.00016 -0.00016 0.79294 D21 -1.22005 -0.00001 0.00000 -0.00020 -0.00020 -1.22025 D22 2.95653 0.00001 0.00000 -0.00014 -0.00014 2.95639 D23 -1.01141 0.00003 0.00000 -0.00035 -0.00035 -1.01175 D24 -3.02456 0.00003 0.00000 -0.00039 -0.00039 -3.02494 D25 1.15202 0.00005 0.00000 -0.00033 -0.00033 1.15169 D26 1.03516 0.00000 0.00000 0.00128 0.00128 1.03644 D27 -1.19649 0.00000 0.00000 0.00131 0.00131 -1.19518 D28 2.97816 0.00001 0.00000 0.00120 0.00120 2.97937 D29 -3.13194 0.00000 0.00000 0.00154 0.00154 -3.13040 D30 0.91960 0.00000 0.00000 0.00157 0.00157 0.92117 D31 -1.18893 0.00001 0.00000 0.00146 0.00146 -1.18747 D32 -1.07229 -0.00003 0.00000 0.00105 0.00105 -1.07124 D33 2.97925 -0.00003 0.00000 0.00108 0.00108 2.98032 D34 0.87071 -0.00002 0.00000 0.00097 0.00097 0.87169 D35 0.57489 -0.00004 0.00000 -0.00065 -0.00065 0.57424 D36 -1.53138 -0.00002 0.00000 -0.00075 -0.00075 -1.53214 D37 2.73871 -0.00003 0.00000 -0.00083 -0.00083 2.73789 D38 -2.95551 -0.00001 0.00000 -0.00082 -0.00082 -2.95633 D39 1.22140 0.00001 0.00000 -0.00092 -0.00092 1.22048 D40 -0.79169 0.00001 0.00000 -0.00099 -0.00099 -0.79268 D41 -1.15087 -0.00005 0.00000 -0.00076 -0.00076 -1.15162 D42 3.02605 -0.00003 0.00000 -0.00086 -0.00086 3.02519 D43 1.01296 -0.00003 0.00000 -0.00093 -0.00093 1.01202 D44 -1.03695 -0.00001 0.00000 0.00117 0.00117 -1.03579 D45 1.19435 0.00000 0.00000 0.00121 0.00121 1.19556 D46 -2.97989 -0.00002 0.00000 0.00111 0.00111 -2.97877 D47 3.12984 0.00001 0.00000 0.00146 0.00146 3.13131 D48 -0.92204 0.00001 0.00000 0.00151 0.00151 -0.92053 D49 1.18691 0.00000 0.00000 0.00141 0.00141 1.18832 D50 1.07032 0.00003 0.00000 0.00148 0.00148 1.07180 D51 -2.98156 0.00003 0.00000 0.00152 0.00152 -2.98004 D52 -0.87261 0.00002 0.00000 0.00142 0.00142 -0.87119 D53 -0.00060 0.00000 0.00000 0.00048 0.00048 -0.00012 D54 2.08716 0.00001 0.00000 0.00077 0.00077 2.08793 D55 -2.16674 0.00003 0.00000 0.00086 0.00086 -2.16588 D56 2.16498 0.00000 0.00000 0.00036 0.00036 2.16534 D57 -2.03044 0.00001 0.00000 0.00065 0.00065 -2.02979 D58 -0.00115 0.00002 0.00000 0.00074 0.00074 -0.00041 D59 -2.08900 0.00000 0.00000 0.00047 0.00047 -2.08852 D60 -0.00124 0.00001 0.00000 0.00077 0.00077 -0.00047 D61 2.02806 0.00003 0.00000 0.00085 0.00085 2.02890 D62 -0.01581 0.00000 0.00000 -0.00041 -0.00041 -0.01622 D63 3.12300 0.00002 0.00000 -0.00016 -0.00016 3.12284 D64 0.01618 -0.00001 0.00000 -0.00003 -0.00003 0.01615 D65 -3.12322 0.00000 0.00000 0.00013 0.00013 -3.12308 D66 0.00102 0.00000 0.00000 -0.00133 -0.00133 -0.00031 D67 1.79316 0.00001 0.00000 -0.00104 -0.00104 1.79211 D68 -1.85229 0.00003 0.00000 -0.00079 -0.00079 -1.85308 D69 -1.78926 -0.00004 0.00000 -0.00236 -0.00236 -1.79162 D70 0.00287 -0.00003 0.00000 -0.00207 -0.00207 0.00080 D71 2.64061 0.00000 0.00000 -0.00182 -0.00182 2.63879 D72 1.85391 -0.00006 0.00000 -0.00124 -0.00124 1.85267 D73 -2.63714 -0.00005 0.00000 -0.00096 -0.00096 -2.63810 D74 0.00059 -0.00002 0.00000 -0.00070 -0.00070 -0.00011 D75 1.93856 0.00001 0.00000 0.00058 0.00058 1.93913 D76 -1.20581 0.00000 0.00000 0.00037 0.00037 -1.20544 D77 -0.01034 0.00002 0.00000 0.00047 0.00047 -0.00987 D78 3.12847 0.00001 0.00000 0.00027 0.00027 3.12874 D79 -2.68380 0.00000 0.00000 0.00153 0.00153 -2.68227 D80 0.45501 -0.00001 0.00000 0.00133 0.00133 0.45634 D81 -1.94014 0.00004 0.00000 0.00093 0.00093 -1.93922 D82 1.20497 0.00000 0.00000 0.00062 0.00062 1.20559 D83 0.00934 0.00002 0.00000 0.00071 0.00071 0.01005 D84 -3.12873 -0.00002 0.00000 0.00040 0.00040 -3.12833 D85 2.68081 0.00004 0.00000 0.00087 0.00087 2.68169 D86 -0.45726 0.00000 0.00000 0.00057 0.00057 -0.45669 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004722 0.001800 NO RMS Displacement 0.000980 0.001200 YES Predicted change in Energy=-5.106361D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050202 1.440711 5.699103 2 1 0 -1.003128 1.814535 5.297782 3 6 0 0.963522 2.331902 6.058588 4 1 0 0.818063 3.415637 5.943520 5 6 0 0.251575 0.079795 5.669211 6 1 0 -0.453062 -0.639781 5.221281 7 6 0 2.218997 1.809504 6.366934 8 1 0 3.090065 2.475767 6.477719 9 6 0 1.216864 -0.483718 6.654165 10 1 0 1.664068 -1.436278 6.259117 11 1 0 0.630984 -0.767209 7.573195 12 6 0 2.321408 0.487471 7.045959 13 1 0 2.271483 0.675887 8.155139 14 1 0 3.327325 0.026050 6.849515 15 8 0 3.527158 -0.962698 4.281778 16 6 0 2.584941 1.201100 4.315798 17 6 0 1.561400 0.301748 3.953018 18 1 0 2.649318 2.251971 4.023782 19 1 0 0.694242 0.533648 3.330113 20 6 0 2.166394 -1.057634 3.926087 21 6 0 3.821213 0.396462 4.512779 22 8 0 1.754835 -2.178112 3.671459 23 8 0 4.976034 0.652379 4.813773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099486 0.000000 3 C 1.396813 2.171222 0.000000 4 H 2.171165 2.509431 1.099491 0.000000 5 C 1.394294 2.172915 2.393840 3.394701 0.000000 6 H 2.172339 2.516364 3.396865 4.310893 1.102245 7 C 2.394008 3.394878 1.394344 2.172915 2.710988 8 H 3.396890 4.310882 2.172223 2.516092 3.801498 9 C 2.494199 3.471326 2.889050 3.983595 1.489787 10 H 3.395498 4.313454 3.837989 4.935221 2.154438 11 H 2.975087 3.809622 3.465415 4.492999 2.118141 12 C 2.889156 3.983686 2.494129 3.471250 2.519095 13 H 3.465154 4.492670 2.974672 3.809189 3.258096 14 H 3.838281 4.935521 3.395598 4.313528 3.294881 15 O 4.536816 5.410062 4.536923 5.410213 3.706914 16 C 2.985788 3.770256 2.635343 3.267340 2.921241 17 C 2.635017 3.267065 2.985366 3.769742 2.170305 18 H 3.279063 3.892915 2.643621 2.897069 3.629732 19 H 2.643686 2.897145 3.278842 3.892439 2.423492 20 C 3.781351 4.491855 4.181317 5.089026 2.828207 21 C 4.181588 5.089344 3.781779 4.492365 3.765624 22 O 4.523868 5.117862 5.163796 6.109814 3.368820 23 O 5.164139 6.110257 4.524446 5.118656 4.835301 6 7 8 9 10 6 H 0.000000 7 C 3.801502 0.000000 8 H 4.882522 1.102243 0.000000 9 C 2.205939 2.519055 3.506931 0.000000 10 H 2.488724 3.294643 4.169575 1.124022 0.000000 11 H 2.592854 3.258266 4.214740 1.126161 1.800477 12 C 3.506826 1.489743 2.206139 1.522080 2.179915 13 H 4.214457 2.117905 2.592949 2.170214 2.902602 14 H 4.169628 2.154526 2.489104 2.179924 2.292029 15 O 4.102328 3.707326 4.103200 3.345908 2.757762 16 C 3.665815 2.170537 2.560045 3.190330 3.402978 17 C 2.559887 2.921087 3.665691 2.834053 2.889527 18 H 4.406925 2.423080 2.503228 4.056456 4.423870 19 H 2.503948 3.629734 4.406724 3.515322 3.660633 20 C 2.951894 3.765764 4.455212 2.945063 2.416346 21 C 4.454795 2.828723 2.952808 3.484664 3.325944 22 O 3.105353 4.835505 5.596117 3.472307 2.693423 23 O 5.595607 3.369347 3.106499 4.336948 4.173803 11 12 13 14 15 11 H 0.000000 12 C 2.170192 0.000000 13 H 2.261066 1.126177 0.000000 14 H 2.902279 1.123997 1.800485 0.000000 15 O 4.388561 3.346270 4.389147 2.758773 0.000000 16 C 4.278180 2.834166 3.887756 2.889913 2.360286 17 C 3.887676 3.190359 4.278086 3.403556 2.360321 18 H 5.078135 3.514903 4.437896 3.660490 3.342344 19 H 4.438465 4.056761 5.078267 4.424587 3.342175 20 C 3.967773 3.484965 4.571764 3.326945 1.409684 21 C 4.571415 2.945284 3.968190 2.416912 1.409661 22 O 4.298515 4.337463 5.340002 4.175056 2.234021 23 O 5.339391 3.472304 4.298823 2.693469 2.233995 16 17 18 19 20 16 C 0.000000 17 C 1.409993 0.000000 18 H 1.092588 2.234266 0.000000 19 H 2.234236 1.092589 2.693720 0.000000 20 C 2.330007 1.488174 3.346079 2.248243 0.000000 21 C 1.488157 2.330034 2.248415 3.345963 2.279699 22 O 3.538830 2.503278 4.533196 2.931727 1.220528 23 O 2.503277 3.538865 2.931960 4.533110 3.406788 21 22 23 21 C 0.000000 22 O 3.406783 0.000000 23 O 1.220534 4.437644 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306439 0.698728 -0.663393 2 1 0 2.915078 1.255282 -1.390494 3 6 0 2.306576 -0.698086 -0.663660 4 1 0 2.915301 -1.254149 -1.391072 5 6 0 1.370305 1.355452 0.134367 6 1 0 1.210882 2.441221 0.031248 7 6 0 1.370643 -1.355536 0.133826 8 1 0 1.211718 -2.441300 0.029911 9 6 0 0.965917 0.760656 1.439033 10 1 0 -0.044872 1.145364 1.745187 11 1 0 1.692994 1.130126 2.215621 12 6 0 0.966205 -0.761424 1.438737 13 1 0 1.693792 -1.130941 2.214847 14 1 0 -0.044276 -1.146665 1.745148 15 8 0 -2.077094 0.000063 0.274264 16 6 0 -0.292381 -0.704989 -1.100017 17 6 0 -0.292170 0.705004 -1.099860 18 1 0 0.066266 -1.346841 -1.908193 19 1 0 0.066038 1.346880 -1.908212 20 6 0 -1.424948 1.139899 -0.238267 21 6 0 -1.425168 -1.139800 -0.238424 22 8 0 -1.885782 2.218890 0.098032 23 8 0 -1.886053 -2.218754 0.097949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200531 0.8808875 0.6754310 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5613107338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000393 0.000161 -0.000288 Ang= -0.06 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) = -0.504197350014E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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 0.000002768 0.000072768 0.000020657 2 1 0.000011005 0.000006780 -0.000015846 3 6 -0.000035395 0.000030109 -0.000006324 4 1 0.000001322 -0.000002727 -0.000015695 5 6 -0.000001524 -0.000084464 0.000048259 6 1 -0.000020404 0.000015974 -0.000002797 7 6 -0.000021587 0.000010043 0.000025760 8 1 -0.000000276 -0.000002636 0.000011565 9 6 0.000024647 -0.000009365 -0.000024284 10 1 0.000005360 0.000002783 0.000006703 11 1 -0.000005646 -0.000003126 -0.000004986 12 6 0.000008968 -0.000002687 0.000010482 13 1 0.000009226 -0.000012818 0.000004747 14 1 0.000003510 -0.000002835 -0.000011926 15 8 -0.000023752 0.000002787 -0.000002153 16 6 0.000015419 0.000079199 0.000035244 17 6 -0.000046807 -0.000044901 -0.000059584 18 1 0.000026227 -0.000015039 -0.000017942 19 1 -0.000005112 -0.000007386 0.000005404 20 6 0.000058867 0.000001352 -0.000015913 21 6 -0.000002137 -0.000025447 -0.000005343 22 8 0.000001530 -0.000004853 0.000012903 23 8 -0.000006209 -0.000003512 0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084464 RMS 0.000025327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079276 RMS 0.000011580 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 11 13 14 15 17 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.09977 0.00133 0.00298 0.00731 0.01089 Eigenvalues --- 0.01136 0.01344 0.01446 0.01779 0.02138 Eigenvalues --- 0.02283 0.02815 0.03033 0.03109 0.03268 Eigenvalues --- 0.03406 0.03499 0.03777 0.03871 0.03995 Eigenvalues --- 0.04079 0.04347 0.04520 0.04785 0.06035 Eigenvalues --- 0.06396 0.06899 0.07092 0.07798 0.08319 Eigenvalues --- 0.09747 0.10000 0.10527 0.10789 0.11855 Eigenvalues --- 0.12415 0.13644 0.15479 0.17654 0.21894 Eigenvalues --- 0.24304 0.30003 0.30890 0.32526 0.33574 Eigenvalues --- 0.36920 0.38674 0.39526 0.39966 0.40074 Eigenvalues --- 0.40361 0.40529 0.40826 0.41006 0.41244 Eigenvalues --- 0.43981 0.44625 0.47134 0.51062 0.70650 Eigenvalues --- 0.73209 0.94881 0.96352 Eigenvectors required to have negative eigenvalues: R11 R8 R2 D73 D6 1 0.61351 0.56879 0.13265 -0.13195 -0.12988 R3 D15 R19 R5 D85 1 -0.12575 0.12397 -0.12148 -0.12068 0.11404 RFO step: Lambda0=3.694665580D-09 Lambda=-2.62185018D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053130 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63959 -0.00001 0.00000 -0.00021 -0.00021 2.63938 R3 2.63483 0.00008 0.00000 0.00037 0.00037 2.63520 R4 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R5 2.63493 0.00003 0.00000 0.00010 0.00010 2.63503 R6 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R7 2.81529 0.00000 0.00000 -0.00005 -0.00005 2.81524 R8 4.10128 0.00002 0.00000 -0.00020 -0.00020 4.10108 R9 2.08294 0.00000 0.00000 0.00002 0.00002 2.08296 R10 2.81521 0.00002 0.00000 0.00003 0.00003 2.81524 R11 4.10172 0.00002 0.00000 -0.00035 -0.00035 4.10137 R12 2.12409 0.00000 0.00000 0.00000 0.00000 2.12410 R13 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R14 2.87631 0.00000 0.00000 0.00000 0.00000 2.87631 R15 2.12817 0.00000 0.00000 -0.00003 -0.00003 2.12814 R16 2.12405 0.00001 0.00000 0.00004 0.00004 2.12409 R17 2.66392 -0.00003 0.00000 -0.00027 -0.00027 2.66364 R18 2.66387 -0.00001 0.00000 -0.00003 -0.00003 2.66384 R19 2.66450 0.00005 0.00000 0.00026 0.00026 2.66476 R20 2.06469 -0.00001 0.00000 -0.00001 -0.00001 2.06469 R21 2.81221 0.00001 0.00000 0.00014 0.00014 2.81235 R22 2.06469 0.00000 0.00000 -0.00003 -0.00003 2.06466 R23 2.81224 0.00002 0.00000 0.00012 0.00012 2.81236 R24 2.30646 0.00000 0.00000 0.00001 0.00001 2.30648 R25 2.30647 -0.00001 0.00000 -0.00001 -0.00001 2.30646 A1 2.10135 -0.00001 0.00000 0.00001 0.00001 2.10137 A2 2.10787 0.00000 0.00000 -0.00015 -0.00015 2.10771 A3 2.06143 0.00000 0.00000 0.00005 0.00005 2.06148 A4 2.10125 0.00000 0.00000 0.00007 0.00007 2.10133 A5 2.06160 -0.00001 0.00000 -0.00011 -0.00011 2.06149 A6 2.10779 0.00001 0.00000 -0.00003 -0.00003 2.10776 A7 2.10313 0.00000 0.00000 -0.00041 -0.00041 2.10273 A8 2.08893 0.00000 0.00000 -0.00004 -0.00004 2.08889 A9 1.61857 0.00000 0.00000 -0.00015 -0.00015 1.61843 A10 2.02189 0.00001 0.00000 0.00035 0.00035 2.02224 A11 1.70241 0.00000 0.00000 0.00020 0.00020 1.70261 A12 1.74207 -0.00001 0.00000 0.00019 0.00019 1.74226 A13 2.10287 0.00000 0.00000 -0.00014 -0.00014 2.10273 A14 2.08883 0.00002 0.00000 0.00026 0.00027 2.08909 A15 1.61866 0.00001 0.00000 0.00024 0.00024 1.61890 A16 2.02225 -0.00001 0.00000 -0.00020 -0.00020 2.02205 A17 1.70235 0.00000 0.00000 0.00034 0.00034 1.70269 A18 1.74202 -0.00001 0.00000 -0.00040 -0.00040 1.74163 A19 1.92408 0.00000 0.00000 0.00015 0.00015 1.92423 A20 1.87305 0.00000 0.00000 -0.00015 -0.00015 1.87290 A21 1.98125 0.00000 0.00000 0.00006 0.00006 1.98131 A22 1.85508 0.00000 0.00000 -0.00002 -0.00002 1.85506 A23 1.92036 0.00000 0.00000 -0.00021 -0.00021 1.92015 A24 1.90508 0.00000 0.00000 0.00017 0.00017 1.90524 A25 1.98125 0.00000 0.00000 -0.00011 -0.00011 1.98114 A26 1.87277 0.00001 0.00000 0.00029 0.00029 1.87306 A27 1.92428 0.00000 0.00000 -0.00007 -0.00007 1.92420 A28 1.90509 -0.00001 0.00000 0.00014 0.00014 1.90523 A29 1.92039 0.00000 0.00000 -0.00015 -0.00015 1.92025 A30 1.85510 0.00000 0.00000 -0.00009 -0.00009 1.85501 A31 1.88351 0.00001 0.00000 -0.00001 -0.00001 1.88350 A32 1.87501 0.00000 0.00000 0.00013 0.00013 1.87514 A33 1.56370 0.00000 0.00000 0.00037 0.00037 1.56407 A34 1.73811 0.00001 0.00000 0.00049 0.00049 1.73860 A35 2.19875 0.00001 0.00000 0.00014 0.00014 2.19890 A36 1.86735 -0.00002 0.00000 -0.00014 -0.00014 1.86722 A37 2.10189 0.00000 0.00000 -0.00052 -0.00052 2.10137 A38 1.87537 -0.00001 0.00000 -0.00019 -0.00019 1.87517 A39 1.56433 0.00000 0.00000 0.00013 0.00013 1.56446 A40 1.73782 0.00001 0.00000 -0.00019 -0.00019 1.73763 A41 2.19870 0.00000 0.00000 0.00003 0.00003 2.19873 A42 1.86731 -0.00001 0.00000 -0.00008 -0.00008 1.86722 A43 2.10159 0.00001 0.00000 0.00018 0.00018 2.10177 A44 1.90323 0.00001 0.00000 0.00013 0.00013 1.90336 A45 2.02635 -0.00001 0.00000 -0.00009 -0.00009 2.02626 A46 2.35360 0.00000 0.00000 -0.00004 -0.00004 2.35356 A47 1.90323 0.00001 0.00000 0.00009 0.00009 1.90332 A48 2.02633 -0.00001 0.00000 -0.00010 -0.00010 2.02624 A49 2.35362 0.00000 0.00000 0.00000 0.00000 2.35363 D1 -0.00008 0.00000 0.00000 0.00011 0.00011 0.00002 D2 -2.97345 0.00000 0.00000 0.00057 0.00057 -2.97289 D3 2.97334 0.00000 0.00000 -0.00050 -0.00050 2.97285 D4 -0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00006 D5 0.02398 -0.00001 0.00000 -0.00083 -0.00083 0.02316 D6 -2.71039 -0.00002 0.00000 -0.00062 -0.00062 -2.71100 D7 1.77642 -0.00001 0.00000 -0.00074 -0.00074 1.77568 D8 -2.94879 0.00000 0.00000 -0.00023 -0.00023 -2.94902 D9 0.60003 -0.00001 0.00000 -0.00003 -0.00003 0.60000 D10 -1.19635 -0.00001 0.00000 -0.00015 -0.00015 -1.19650 D11 2.94871 0.00001 0.00000 0.00040 0.00040 2.94911 D12 -0.60003 0.00001 0.00000 0.00015 0.00015 -0.59988 D13 1.19632 0.00000 0.00000 -0.00012 -0.00012 1.19620 D14 -0.02401 0.00001 0.00000 0.00085 0.00085 -0.02315 D15 2.71044 0.00001 0.00000 0.00060 0.00060 2.71104 D16 -1.77639 0.00000 0.00000 0.00033 0.00033 -1.77606 D17 -2.73757 0.00001 0.00000 -0.00001 -0.00001 -2.73758 D18 1.53243 0.00001 0.00000 0.00002 0.00002 1.53245 D19 -0.57412 0.00002 0.00000 -0.00012 -0.00012 -0.57424 D20 0.79294 0.00000 0.00000 0.00035 0.00035 0.79329 D21 -1.22025 0.00000 0.00000 0.00039 0.00039 -1.21986 D22 2.95639 0.00001 0.00000 0.00024 0.00024 2.95663 D23 -1.01175 0.00001 0.00000 -0.00008 -0.00008 -1.01183 D24 -3.02494 0.00001 0.00000 -0.00005 -0.00005 -3.02499 D25 1.15169 0.00001 0.00000 -0.00019 -0.00019 1.15150 D26 1.03644 0.00000 0.00000 0.00075 0.00075 1.03719 D27 -1.19518 -0.00001 0.00000 0.00072 0.00072 -1.19446 D28 2.97937 -0.00001 0.00000 0.00053 0.00053 2.97989 D29 -3.13040 -0.00001 0.00000 0.00034 0.00034 -3.13006 D30 0.92117 -0.00001 0.00000 0.00030 0.00030 0.92147 D31 -1.18747 -0.00002 0.00000 0.00011 0.00011 -1.18736 D32 -1.07124 0.00000 0.00000 0.00080 0.00080 -1.07044 D33 2.98032 -0.00001 0.00000 0.00077 0.00077 2.98109 D34 0.87169 -0.00001 0.00000 0.00058 0.00058 0.87226 D35 0.57424 0.00000 0.00000 -0.00028 -0.00028 0.57395 D36 -1.53214 0.00000 0.00000 -0.00059 -0.00059 -1.53273 D37 2.73789 -0.00001 0.00000 -0.00061 -0.00061 2.73727 D38 -2.95633 0.00000 0.00000 -0.00051 -0.00051 -2.95685 D39 1.22048 0.00000 0.00000 -0.00082 -0.00082 1.21966 D40 -0.79268 0.00000 0.00000 -0.00084 -0.00084 -0.79353 D41 -1.15162 -0.00001 0.00000 -0.00039 -0.00039 -1.15202 D42 3.02519 -0.00001 0.00000 -0.00070 -0.00070 3.02448 D43 1.01202 -0.00001 0.00000 -0.00072 -0.00072 1.01130 D44 -1.03579 -0.00001 0.00000 0.00071 0.00071 -1.03508 D45 1.19556 0.00000 0.00000 0.00104 0.00104 1.19660 D46 -2.97877 0.00000 0.00000 0.00062 0.00062 -2.97815 D47 3.13131 -0.00001 0.00000 0.00076 0.00076 3.13206 D48 -0.92053 0.00000 0.00000 0.00109 0.00109 -0.91944 D49 1.18832 0.00000 0.00000 0.00067 0.00067 1.18899 D50 1.07180 0.00000 0.00000 0.00097 0.00097 1.07277 D51 -2.98004 0.00002 0.00000 0.00130 0.00130 -2.97874 D52 -0.87119 0.00002 0.00000 0.00089 0.00089 -0.87030 D53 -0.00012 0.00000 0.00000 0.00033 0.00033 0.00021 D54 2.08793 0.00001 0.00000 0.00073 0.00073 2.08866 D55 -2.16588 0.00000 0.00000 0.00062 0.00062 -2.16526 D56 2.16534 0.00001 0.00000 0.00042 0.00042 2.16576 D57 -2.02979 0.00001 0.00000 0.00081 0.00081 -2.02897 D58 -0.00041 0.00001 0.00000 0.00071 0.00071 0.00029 D59 -2.08852 0.00000 0.00000 0.00037 0.00037 -2.08816 D60 -0.00047 0.00001 0.00000 0.00076 0.00076 0.00029 D61 2.02890 0.00000 0.00000 0.00065 0.00065 2.02956 D62 -0.01622 0.00000 0.00000 -0.00012 -0.00012 -0.01634 D63 3.12284 0.00001 0.00000 0.00017 0.00017 3.12301 D64 0.01615 0.00000 0.00000 0.00008 0.00008 0.01624 D65 -3.12308 0.00000 0.00000 -0.00003 -0.00003 -3.12312 D66 -0.00031 0.00000 0.00000 -0.00092 -0.00092 -0.00123 D67 1.79211 -0.00001 0.00000 -0.00089 -0.00089 1.79122 D68 -1.85308 0.00000 0.00000 -0.00060 -0.00060 -1.85368 D69 -1.79162 -0.00001 0.00000 -0.00159 -0.00159 -1.79321 D70 0.00080 -0.00001 0.00000 -0.00156 -0.00156 -0.00076 D71 2.63879 -0.00001 0.00000 -0.00127 -0.00127 2.63752 D72 1.85267 0.00000 0.00000 -0.00038 -0.00038 1.85229 D73 -2.63810 0.00000 0.00000 -0.00035 -0.00035 -2.63845 D74 -0.00011 0.00000 0.00000 -0.00005 -0.00005 -0.00016 D75 1.93913 0.00000 0.00000 0.00028 0.00028 1.93941 D76 -1.20544 0.00000 0.00000 0.00042 0.00042 -1.20502 D77 -0.00987 0.00000 0.00000 -0.00001 -0.00001 -0.00988 D78 3.12874 0.00000 0.00000 0.00013 0.00013 3.12887 D79 -2.68227 0.00001 0.00000 0.00089 0.00089 -2.68138 D80 0.45634 0.00001 0.00000 0.00104 0.00104 0.45738 D81 -1.93922 0.00001 0.00000 0.00041 0.00041 -1.93880 D82 1.20559 0.00000 0.00000 0.00005 0.00005 1.20564 D83 0.01005 0.00000 0.00000 0.00011 0.00011 0.01016 D84 -3.12833 -0.00001 0.00000 -0.00025 -0.00025 -3.12859 D85 2.68169 0.00000 0.00000 0.00034 0.00034 2.68202 D86 -0.45669 -0.00001 0.00000 -0.00003 -0.00003 -0.45672 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002300 0.001800 NO RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-1.292347D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050362 1.440539 5.699125 2 1 0 -1.003185 1.814000 5.297225 3 6 0 0.962981 2.331997 6.058584 4 1 0 0.817428 3.415667 5.943064 5 6 0 0.251831 0.079514 5.669268 6 1 0 -0.452980 -0.639959 5.221432 7 6 0 2.218595 1.809844 6.367020 8 1 0 3.089366 2.476452 6.478167 9 6 0 1.217263 -0.483640 6.654250 10 1 0 1.664845 -1.436112 6.259409 11 1 0 0.631315 -0.767223 7.573209 12 6 0 2.321641 0.487781 7.045925 13 1 0 2.272307 0.675803 8.155184 14 1 0 3.327577 0.026620 6.848846 15 8 0 3.526634 -0.963136 4.281641 16 6 0 2.585085 1.201080 4.316283 17 6 0 1.561267 0.302035 3.952986 18 1 0 2.650475 2.251768 4.023849 19 1 0 0.694118 0.534428 3.330281 20 6 0 2.166060 -1.057496 3.925643 21 6 0 3.821069 0.395837 4.513154 22 8 0 1.754246 -2.177826 3.670748 23 8 0 4.975916 0.651162 4.814524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099486 0.000000 3 C 1.396701 2.171128 0.000000 4 H 2.171105 2.509398 1.099487 0.000000 5 C 1.394490 2.172999 2.393947 3.394817 0.000000 6 H 2.172271 2.516025 3.396806 4.310776 1.102251 7 C 2.393875 3.394753 1.394397 2.172942 2.710915 8 H 3.396750 4.310736 2.172195 2.515981 3.801478 9 C 2.494314 3.471464 2.889168 3.983749 1.489762 10 H 3.395728 4.313630 3.838175 4.935377 2.154529 11 H 2.975077 3.809778 3.465438 4.493171 2.118009 12 C 2.889293 3.983877 2.494380 3.471524 2.519123 13 H 3.465809 4.493581 2.975406 3.810118 3.258475 14 H 3.838163 4.935358 3.395672 4.313575 3.294604 15 O 4.536718 5.409543 4.537372 5.410549 3.706340 16 C 2.985829 3.770093 2.635490 3.267327 2.921053 17 C 2.634871 3.266409 2.985336 3.769405 2.170199 18 H 3.280117 3.893887 2.644658 2.897949 3.630370 19 H 2.643239 2.896033 3.278289 3.891450 2.423515 20 C 3.781263 4.491196 4.181566 5.089006 2.827949 21 C 4.181616 5.089143 3.782292 4.492869 3.765119 22 O 4.523659 5.116984 5.163949 6.109683 3.368519 23 O 5.164214 6.110224 4.525101 5.119484 4.834703 6 7 8 9 10 6 H 0.000000 7 C 3.801476 0.000000 8 H 4.882583 1.102253 0.000000 9 C 2.206154 2.518975 3.506839 0.000000 10 H 2.489264 3.294609 4.169565 1.124024 0.000000 11 H 2.592826 3.258163 4.214565 1.126162 1.800463 12 C 3.507007 1.489759 2.206028 1.522078 2.179760 13 H 4.214892 2.118127 2.592741 2.170306 2.902267 14 H 4.169583 2.154503 2.489141 2.179830 2.291659 15 O 4.101826 3.707990 4.104473 3.345501 2.757087 16 C 3.665863 2.170353 2.560199 3.189876 3.402552 17 C 2.559980 2.921152 3.666022 2.834158 2.889891 18 H 4.407689 2.423276 2.503355 4.056546 4.423760 19 H 2.504290 3.629394 4.406570 3.515524 3.661301 20 C 2.951741 3.766261 4.456081 2.945305 2.416823 21 C 4.454439 2.829162 2.953917 3.483903 3.324868 22 O 3.105077 4.836013 5.597004 3.472737 2.694309 23 O 5.595130 3.369808 3.107807 4.335878 4.172242 11 12 13 14 15 11 H 0.000000 12 C 2.170315 0.000000 13 H 2.261387 1.126162 0.000000 14 H 2.902537 1.124018 1.800431 0.000000 15 O 4.388128 3.346406 4.389053 2.758584 0.000000 16 C 4.277733 2.833574 3.887275 2.888689 2.360412 17 C 3.887691 3.190446 4.278288 3.403191 2.360368 18 H 5.078314 3.514645 4.437860 3.659284 3.342113 19 H 4.438544 4.056725 5.078420 4.424170 3.342294 20 C 3.967927 3.485434 4.572158 3.327093 1.409538 21 C 4.570687 2.944770 3.967547 2.415640 1.409645 22 O 4.298835 4.338113 5.340576 4.175556 2.233836 23 O 5.338326 3.471458 4.297688 2.691755 2.233908 16 17 18 19 20 16 C 0.000000 17 C 1.410131 0.000000 18 H 1.092584 2.234469 0.000000 19 H 2.234363 1.092573 2.693998 0.000000 20 C 2.330095 1.488236 3.345972 2.248397 0.000000 21 C 1.488231 2.330084 2.248153 3.346075 2.279561 22 O 3.538929 2.503320 4.533124 2.931913 1.220534 23 O 2.503343 3.538921 2.931686 4.533255 3.406598 21 22 23 21 C 0.000000 22 O 3.406633 0.000000 23 O 1.220527 4.437405 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306216 0.700067 -0.662722 2 1 0 2.914146 1.257573 -1.389686 3 6 0 2.307271 -0.696632 -0.664027 4 1 0 2.916072 -1.251823 -1.392035 5 6 0 1.369433 1.355738 0.135485 6 1 0 1.209820 2.441540 0.032945 7 6 0 1.371596 -1.355175 0.132954 8 1 0 1.213674 -2.441039 0.028448 9 6 0 0.965250 0.759709 1.439624 10 1 0 -0.045808 1.143469 1.746084 11 1 0 1.692061 1.129147 2.216478 12 6 0 0.966295 -0.762368 1.438209 13 1 0 1.693389 -1.132239 2.214591 14 1 0 -0.044284 -1.148188 1.743645 15 8 0 -2.077131 -0.000345 0.274029 16 6 0 -0.291886 -0.704844 -1.100061 17 6 0 -0.292152 0.705287 -1.099752 18 1 0 0.066108 -1.346612 -1.908588 19 1 0 0.066254 1.347386 -1.907816 20 6 0 -1.425357 1.139605 -0.238321 21 6 0 -1.424786 -1.139957 -0.238642 22 8 0 -1.886540 2.218388 0.098190 23 8 0 -1.885418 -2.219017 0.097712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201271 0.8808623 0.6754329 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5629728365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000213 0.000047 -0.000163 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197682442E-01 A.U. after 11 cycles NFock= 10 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 0.000002660 -0.000066021 -0.000029145 2 1 -0.000004087 0.000002163 0.000010947 3 6 0.000002005 0.000007550 -0.000022693 4 1 -0.000004425 0.000001664 0.000009686 5 6 -0.000003099 0.000084561 -0.000018613 6 1 0.000008005 -0.000004877 0.000006134 7 6 0.000050814 -0.000007779 -0.000011231 8 1 0.000000953 -0.000001618 -0.000004185 9 6 0.000001590 -0.000028323 -0.000004832 10 1 -0.000011039 -0.000001072 -0.000010972 11 1 0.000007463 0.000001076 0.000007770 12 6 -0.000018738 0.000002569 -0.000001907 13 1 -0.000006394 -0.000002392 -0.000000791 14 1 0.000003785 0.000005206 0.000008064 15 8 0.000050575 0.000023565 0.000007606 16 6 0.000034079 0.000021483 0.000045419 17 6 -0.000011862 -0.000046108 0.000053255 18 1 -0.000013409 -0.000004320 -0.000004793 19 1 0.000009354 -0.000012594 -0.000016647 20 6 -0.000068397 0.000012652 -0.000017223 21 6 -0.000019154 0.000014588 -0.000000817 22 8 -0.000024555 -0.000015071 -0.000005728 23 8 0.000013878 0.000013098 0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084561 RMS 0.000023412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064506 RMS 0.000011060 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 11 13 14 15 17 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.10023 0.00129 0.00300 0.00732 0.01089 Eigenvalues --- 0.01157 0.01291 0.01452 0.01770 0.02135 Eigenvalues --- 0.02287 0.02825 0.02998 0.03090 0.03272 Eigenvalues --- 0.03469 0.03499 0.03767 0.03905 0.03992 Eigenvalues --- 0.04082 0.04348 0.04501 0.04779 0.06070 Eigenvalues --- 0.06399 0.06898 0.07063 0.07795 0.08338 Eigenvalues --- 0.09721 0.09995 0.10550 0.10788 0.11861 Eigenvalues --- 0.12399 0.13648 0.15481 0.17660 0.21918 Eigenvalues --- 0.24300 0.30076 0.30932 0.32525 0.33768 Eigenvalues --- 0.36956 0.38691 0.39533 0.39967 0.40074 Eigenvalues --- 0.40361 0.40529 0.40825 0.41007 0.41264 Eigenvalues --- 0.44000 0.44656 0.47135 0.51081 0.70639 Eigenvalues --- 0.73197 0.94881 0.96367 Eigenvectors required to have negative eigenvalues: R11 R8 R2 D73 R3 1 0.61246 0.57157 0.13287 -0.12871 -0.12719 R19 D6 R5 D15 D85 1 -0.12477 -0.12444 -0.12219 0.11663 0.11136 RFO step: Lambda0=1.549869032D-08 Lambda=-1.47856501D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039744 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63938 0.00001 0.00000 0.00012 0.00012 2.63950 R3 2.63520 -0.00005 0.00000 -0.00018 -0.00018 2.63502 R4 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R5 2.63503 0.00001 0.00000 -0.00002 -0.00002 2.63501 R6 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R7 2.81524 0.00000 0.00000 0.00001 0.00001 2.81525 R8 4.10108 -0.00003 0.00000 0.00039 0.00039 4.10148 R9 2.08296 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.81524 0.00000 0.00000 -0.00001 -0.00001 2.81522 R11 4.10137 -0.00004 0.00000 -0.00007 -0.00007 4.10130 R12 2.12410 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R14 2.87631 0.00001 0.00000 0.00000 0.00000 2.87631 R15 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R16 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12408 R17 2.66364 0.00006 0.00000 0.00021 0.00021 2.66385 R18 2.66384 0.00001 0.00000 -0.00004 -0.00004 2.66381 R19 2.66476 0.00003 0.00000 -0.00008 -0.00008 2.66468 R20 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R21 2.81235 -0.00003 0.00000 -0.00006 -0.00006 2.81229 R22 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R23 2.81236 -0.00004 0.00000 -0.00011 -0.00011 2.81225 R24 2.30648 0.00002 0.00000 0.00001 0.00001 2.30648 R25 2.30646 0.00002 0.00000 0.00002 0.00002 2.30648 A1 2.10137 0.00000 0.00000 -0.00006 -0.00006 2.10130 A2 2.10771 0.00000 0.00000 0.00008 0.00008 2.10779 A3 2.06148 0.00001 0.00000 0.00002 0.00002 2.06149 A4 2.10133 0.00000 0.00000 -0.00004 -0.00004 2.10129 A5 2.06149 0.00000 0.00000 0.00002 0.00002 2.06151 A6 2.10776 0.00000 0.00000 0.00003 0.00003 2.10779 A7 2.10273 0.00000 0.00000 0.00013 0.00013 2.10286 A8 2.08889 0.00001 0.00000 0.00013 0.00013 2.08902 A9 1.61843 0.00000 0.00000 0.00008 0.00008 1.61851 A10 2.02224 -0.00001 0.00000 -0.00016 -0.00016 2.02207 A11 1.70261 0.00000 0.00000 -0.00002 -0.00002 1.70259 A12 1.74226 0.00000 0.00000 -0.00031 -0.00031 1.74195 A13 2.10273 0.00000 0.00000 0.00010 0.00010 2.10283 A14 2.08909 -0.00001 0.00000 -0.00014 -0.00014 2.08896 A15 1.61890 -0.00001 0.00000 -0.00018 -0.00018 1.61872 A16 2.02205 0.00001 0.00000 0.00004 0.00004 2.02209 A17 1.70269 0.00000 0.00000 -0.00006 -0.00006 1.70263 A18 1.74163 0.00000 0.00000 0.00025 0.00025 1.74187 A19 1.92423 -0.00001 0.00000 -0.00008 -0.00008 1.92415 A20 1.87290 0.00001 0.00000 0.00011 0.00011 1.87301 A21 1.98131 0.00000 0.00000 -0.00006 -0.00006 1.98126 A22 1.85506 0.00000 0.00000 -0.00003 -0.00003 1.85502 A23 1.92015 0.00001 0.00000 0.00015 0.00015 1.92029 A24 1.90524 -0.00001 0.00000 -0.00009 -0.00009 1.90515 A25 1.98114 0.00000 0.00000 0.00010 0.00010 1.98124 A26 1.87306 0.00001 0.00000 -0.00011 -0.00011 1.87295 A27 1.92420 -0.00001 0.00000 -0.00003 -0.00003 1.92417 A28 1.90523 -0.00001 0.00000 -0.00009 -0.00009 1.90514 A29 1.92025 0.00001 0.00000 0.00006 0.00006 1.92031 A30 1.85501 0.00000 0.00000 0.00006 0.00006 1.85508 A31 1.88350 0.00001 0.00000 0.00001 0.00001 1.88351 A32 1.87514 0.00000 0.00000 0.00007 0.00007 1.87521 A33 1.56407 0.00001 0.00000 0.00010 0.00010 1.56417 A34 1.73860 -0.00001 0.00000 -0.00034 -0.00034 1.73826 A35 2.19890 -0.00001 0.00000 -0.00010 -0.00010 2.19880 A36 1.86722 0.00001 0.00000 0.00004 0.00004 1.86726 A37 2.10137 0.00000 0.00000 0.00014 0.00014 2.10151 A38 1.87517 0.00000 0.00000 -0.00005 -0.00005 1.87513 A39 1.56446 0.00000 0.00000 -0.00021 -0.00021 1.56425 A40 1.73763 0.00000 0.00000 0.00033 0.00033 1.73796 A41 2.19873 0.00000 0.00000 0.00005 0.00005 2.19877 A42 1.86722 0.00001 0.00000 0.00007 0.00007 1.86729 A43 2.10177 -0.00001 0.00000 -0.00013 -0.00013 2.10163 A44 1.90336 -0.00002 0.00000 -0.00009 -0.00009 1.90328 A45 2.02626 0.00003 0.00000 0.00006 0.00006 2.02632 A46 2.35356 -0.00001 0.00000 0.00003 0.00003 2.35359 A47 1.90332 -0.00001 0.00000 -0.00003 -0.00003 1.90329 A48 2.02624 0.00001 0.00000 0.00007 0.00007 2.02631 A49 2.35363 -0.00001 0.00000 -0.00004 -0.00004 2.35358 D1 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 -2.97289 -0.00001 0.00000 -0.00016 -0.00016 -2.97304 D3 2.97285 0.00001 0.00000 0.00019 0.00019 2.97304 D4 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D5 0.02316 0.00000 0.00000 0.00025 0.00025 0.02341 D6 -2.71100 0.00000 0.00000 0.00000 0.00000 -2.71100 D7 1.77568 0.00001 0.00000 0.00030 0.00030 1.77597 D8 -2.94902 -0.00001 0.00000 0.00004 0.00004 -2.94898 D9 0.60000 0.00000 0.00000 -0.00020 -0.00020 0.59980 D10 -1.19650 0.00000 0.00000 0.00009 0.00009 -1.19641 D11 2.94911 0.00000 0.00000 -0.00005 -0.00005 2.94906 D12 -0.59988 0.00001 0.00000 -0.00004 -0.00004 -0.59993 D13 1.19620 0.00000 0.00000 0.00011 0.00011 1.19631 D14 -0.02315 -0.00001 0.00000 -0.00018 -0.00018 -0.02333 D15 2.71104 0.00000 0.00000 -0.00017 -0.00017 2.71087 D16 -1.77606 0.00000 0.00000 -0.00001 -0.00001 -1.77607 D17 -2.73758 0.00000 0.00000 0.00033 0.00033 -2.73725 D18 1.53245 0.00000 0.00000 0.00035 0.00035 1.53280 D19 -0.57424 0.00000 0.00000 0.00042 0.00042 -0.57383 D20 0.79329 0.00000 0.00000 0.00003 0.00003 0.79332 D21 -1.21986 0.00000 0.00000 0.00005 0.00005 -1.21981 D22 2.95663 0.00000 0.00000 0.00012 0.00012 2.95675 D23 -1.01183 0.00000 0.00000 0.00027 0.00027 -1.01157 D24 -3.02499 0.00000 0.00000 0.00029 0.00029 -3.02470 D25 1.15150 0.00001 0.00000 0.00036 0.00036 1.15186 D26 1.03719 0.00000 0.00000 -0.00063 -0.00063 1.03656 D27 -1.19446 0.00000 0.00000 -0.00059 -0.00059 -1.19505 D28 2.97989 0.00001 0.00000 -0.00044 -0.00044 2.97945 D29 -3.13006 0.00000 0.00000 -0.00048 -0.00048 -3.13054 D30 0.92147 0.00000 0.00000 -0.00044 -0.00044 0.92103 D31 -1.18736 0.00001 0.00000 -0.00029 -0.00029 -1.18765 D32 -1.07044 -0.00001 0.00000 -0.00073 -0.00073 -1.07117 D33 2.98109 -0.00001 0.00000 -0.00069 -0.00069 2.98040 D34 0.87226 0.00000 0.00000 -0.00054 -0.00054 0.87172 D35 0.57395 -0.00001 0.00000 0.00027 0.00027 0.57422 D36 -1.53273 0.00000 0.00000 0.00039 0.00039 -1.53233 D37 2.73727 0.00000 0.00000 0.00040 0.00040 2.73767 D38 -2.95685 0.00000 0.00000 0.00029 0.00029 -2.95656 D39 1.21966 0.00000 0.00000 0.00042 0.00042 1.22007 D40 -0.79353 0.00000 0.00000 0.00042 0.00042 -0.79310 D41 -1.15202 0.00000 0.00000 0.00036 0.00036 -1.15165 D42 3.02448 0.00001 0.00000 0.00049 0.00049 3.02498 D43 1.01130 0.00001 0.00000 0.00050 0.00050 1.01180 D44 -1.03508 0.00000 0.00000 -0.00062 -0.00062 -1.03570 D45 1.19660 0.00000 0.00000 -0.00068 -0.00068 1.19592 D46 -2.97815 0.00000 0.00000 -0.00055 -0.00055 -2.97870 D47 3.13206 0.00000 0.00000 -0.00068 -0.00068 3.13138 D48 -0.91944 0.00000 0.00000 -0.00074 -0.00074 -0.92018 D49 1.18899 0.00000 0.00000 -0.00061 -0.00061 1.18838 D50 1.07277 -0.00001 0.00000 -0.00076 -0.00076 1.07200 D51 -2.97874 -0.00001 0.00000 -0.00082 -0.00082 -2.97956 D52 -0.87030 -0.00001 0.00000 -0.00069 -0.00069 -0.87100 D53 0.00021 -0.00001 0.00000 -0.00046 -0.00046 -0.00025 D54 2.08866 0.00000 0.00000 -0.00060 -0.00060 2.08806 D55 -2.16526 0.00000 0.00000 -0.00054 -0.00054 -2.16580 D56 2.16576 -0.00001 0.00000 -0.00049 -0.00049 2.16527 D57 -2.02897 0.00000 0.00000 -0.00063 -0.00063 -2.02961 D58 0.00029 -0.00001 0.00000 -0.00058 -0.00058 -0.00028 D59 -2.08816 -0.00001 0.00000 -0.00050 -0.00050 -2.08866 D60 0.00029 0.00000 0.00000 -0.00064 -0.00064 -0.00035 D61 2.02956 0.00000 0.00000 -0.00058 -0.00058 2.02897 D62 -0.01634 0.00000 0.00000 0.00015 0.00015 -0.01618 D63 3.12301 0.00000 0.00000 0.00010 0.00010 3.12311 D64 0.01624 0.00000 0.00000 -0.00013 -0.00013 0.01610 D65 -3.12312 0.00000 0.00000 -0.00006 -0.00007 -3.12318 D66 -0.00123 0.00001 0.00000 0.00074 0.00074 -0.00048 D67 1.79122 0.00001 0.00000 0.00045 0.00045 1.79168 D68 -1.85368 0.00000 0.00000 0.00037 0.00037 -1.85331 D69 -1.79321 0.00000 0.00000 0.00061 0.00061 -1.79260 D70 -0.00076 0.00001 0.00000 0.00032 0.00032 -0.00044 D71 2.63752 0.00000 0.00000 0.00023 0.00023 2.63775 D72 1.85229 0.00001 0.00000 0.00041 0.00041 1.85270 D73 -2.63845 0.00001 0.00000 0.00012 0.00012 -2.63832 D74 -0.00016 0.00000 0.00000 0.00003 0.00003 -0.00013 D75 1.93941 0.00000 0.00000 0.00002 0.00002 1.93943 D76 -1.20502 0.00000 0.00000 -0.00007 -0.00007 -1.20509 D77 -0.00988 0.00000 0.00000 0.00006 0.00006 -0.00982 D78 3.12887 0.00000 0.00000 -0.00003 -0.00003 3.12885 D79 -2.68138 0.00000 0.00000 -0.00004 -0.00004 -2.68142 D80 0.45738 0.00000 0.00000 -0.00013 -0.00013 0.45725 D81 -1.93880 -0.00001 0.00000 -0.00022 -0.00022 -1.93902 D82 1.20564 0.00000 0.00000 -0.00015 -0.00015 1.20549 D83 0.01016 0.00000 0.00000 -0.00012 -0.00012 0.01004 D84 -3.12859 0.00000 0.00000 -0.00005 -0.00005 -3.12864 D85 2.68202 0.00000 0.00000 -0.00014 -0.00014 2.68188 D86 -0.45672 0.00000 0.00000 -0.00008 -0.00008 -0.45680 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001839 0.001800 NO RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-6.617821D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050264 1.440772 5.699173 2 1 0 -1.003054 1.814531 5.297464 3 6 0 0.963359 2.332031 6.058581 4 1 0 0.817978 3.415736 5.943158 5 6 0 0.251539 0.079759 5.669384 6 1 0 -0.453363 -0.639651 5.221594 7 6 0 2.218868 1.809612 6.366959 8 1 0 3.089861 2.475940 6.478023 9 6 0 1.217012 -0.483736 6.654135 10 1 0 1.664371 -1.436172 6.258964 11 1 0 0.631235 -0.767497 7.573151 12 6 0 2.321458 0.487557 7.045933 13 1 0 2.271766 0.675739 8.155153 14 1 0 3.327393 0.026255 6.849195 15 8 0 3.527101 -0.962755 4.281648 16 6 0 2.584865 1.201097 4.316099 17 6 0 1.561317 0.301719 3.953027 18 1 0 2.649733 2.251799 4.023586 19 1 0 0.694087 0.533685 3.330270 20 6 0 2.166393 -1.057626 3.925862 21 6 0 3.821110 0.396318 4.513005 22 8 0 1.754836 -2.178112 3.671220 23 8 0 4.975894 0.652136 4.814233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099488 0.000000 3 C 1.396764 2.171149 0.000000 4 H 2.171141 2.509370 1.099488 0.000000 5 C 1.394392 2.172961 2.393928 3.394783 0.000000 6 H 2.172264 2.516133 3.396843 4.310815 1.102248 7 C 2.393938 3.394794 1.394389 2.172955 2.710976 8 H 3.396846 4.310816 2.172246 2.516098 3.801533 9 C 2.494328 3.471495 2.889215 3.983791 1.489765 10 H 3.395608 4.313550 3.838089 4.935294 2.154472 11 H 2.975346 3.810055 3.465732 4.493460 2.118098 12 C 2.889195 3.983766 2.494270 3.471426 2.519078 13 H 3.465391 4.493070 2.975037 3.809725 3.258153 14 H 3.838226 4.935441 3.395634 4.313542 3.294799 15 O 4.536944 5.409945 4.537166 5.410281 3.707014 16 C 2.985674 3.769953 2.635249 3.267084 2.921163 17 C 2.635084 3.266820 2.985479 3.769652 2.170407 18 H 3.279534 3.893176 2.644144 2.897383 3.630116 19 H 2.643591 2.896672 3.278756 3.892140 2.423500 20 C 3.781560 4.491767 4.181574 5.089074 2.828459 21 C 4.181558 5.089132 3.781869 4.492330 3.765536 22 O 4.524080 5.117795 5.164041 6.109872 3.369056 23 O 5.164043 6.110033 4.524477 5.118615 4.835125 6 7 8 9 10 6 H 0.000000 7 C 3.801521 0.000000 8 H 4.882617 1.102251 0.000000 9 C 2.206045 2.519053 3.506887 0.000000 10 H 2.489052 3.294578 4.169487 1.124022 0.000000 11 H 2.592781 3.258369 4.214739 1.126164 1.800440 12 C 3.506913 1.489752 2.206044 1.522076 2.179866 13 H 4.214540 2.118043 2.592831 2.170240 2.902521 14 H 4.169728 2.154471 2.489005 2.179874 2.291879 15 O 4.102680 3.707561 4.103639 3.345843 2.757475 16 C 3.665938 2.170316 2.560109 3.190000 3.402532 17 C 2.560151 2.921162 3.665964 2.833985 2.889331 18 H 4.407369 2.423338 2.503640 4.056554 4.423684 19 H 2.504090 3.629660 4.406863 3.515207 3.660470 20 C 2.952414 3.766001 4.455603 2.945191 2.416339 21 C 4.454935 2.828733 2.953108 3.484288 3.325345 22 O 3.105908 4.835729 5.596483 3.472456 2.693525 23 O 5.595667 3.369259 3.106699 4.336432 4.173064 11 12 13 14 15 11 H 0.000000 12 C 2.170248 0.000000 13 H 2.261194 1.126167 0.000000 14 H 2.902314 1.124015 1.800474 0.000000 15 O 4.388412 3.346378 4.389142 2.758681 0.000000 16 C 4.277899 2.833817 3.887464 2.889322 2.360349 17 C 3.887618 3.190363 4.278142 3.403336 2.360337 18 H 5.078375 3.514953 4.438093 3.660101 3.342114 19 H 4.438363 4.056676 5.078263 4.424322 3.342218 20 C 3.967821 3.485180 4.571932 3.326950 1.409649 21 C 4.571025 2.944997 3.967845 2.416297 1.409626 22 O 4.298532 4.337688 5.340163 4.175128 2.233974 23 O 5.338825 3.471829 4.298211 2.692648 2.233947 16 17 18 19 20 16 C 0.000000 17 C 1.410090 0.000000 18 H 1.092587 2.234377 0.000000 19 H 2.234355 1.092577 2.693910 0.000000 20 C 2.330071 1.488177 3.345961 2.248263 0.000000 21 C 1.488201 2.330062 2.248214 3.346044 2.279644 22 O 3.538908 2.503282 4.533113 2.931771 1.220537 23 O 2.503301 3.538899 2.931735 4.533217 3.406726 21 22 23 21 C 0.000000 22 O 3.406725 0.000000 23 O 1.220536 4.437566 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306421 0.699246 -0.663144 2 1 0 2.914667 1.256088 -1.390357 3 6 0 2.306885 -0.697518 -0.663779 4 1 0 2.915504 -1.253282 -1.391504 5 6 0 1.370098 1.355667 0.134816 6 1 0 1.210812 2.441474 0.031845 7 6 0 1.371013 -1.355308 0.133576 8 1 0 1.212534 -2.441142 0.029633 9 6 0 0.965524 0.760469 1.439216 10 1 0 -0.045459 1.144770 1.745240 11 1 0 1.692264 1.130042 2.216076 12 6 0 0.966222 -0.761606 1.438576 13 1 0 1.693578 -1.131152 2.214877 14 1 0 -0.044309 -1.147108 1.744557 15 8 0 -2.077209 -0.000299 0.274025 16 6 0 -0.292005 -0.704899 -1.099960 17 6 0 -0.292230 0.705191 -1.099774 18 1 0 0.066136 -1.346659 -1.908430 19 1 0 0.066067 1.347251 -1.907924 20 6 0 -1.425303 1.139694 -0.238367 21 6 0 -1.424860 -1.139950 -0.238500 22 8 0 -1.886377 2.218545 0.098089 23 8 0 -1.885462 -2.219021 0.097890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200841 0.8808673 0.6754203 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5608743503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000146 -0.000018 0.000064 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) = -0.504198386491E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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 0.000012940 0.000000299 -0.000004822 2 1 0.000000665 0.000000299 0.000002906 3 6 -0.000006731 0.000000285 -0.000019698 4 1 -0.000001503 -0.000001024 0.000001473 5 6 -0.000001929 0.000008526 0.000003899 6 1 -0.000002128 0.000003249 -0.000000741 7 6 -0.000002435 0.000006006 0.000003166 8 1 -0.000002140 0.000000227 -0.000002661 9 6 0.000003402 -0.000009726 -0.000006816 10 1 -0.000000543 0.000001048 -0.000001007 11 1 -0.000000582 0.000001366 0.000000722 12 6 0.000004094 -0.000008295 0.000003395 13 1 0.000002891 -0.000004346 0.000001447 14 1 0.000000601 -0.000000792 0.000001811 15 8 -0.000010081 -0.000007258 -0.000003580 16 6 0.000020810 0.000028609 0.000018150 17 6 -0.000029324 -0.000014272 0.000009728 18 1 -0.000002950 -0.000003218 -0.000000130 19 1 0.000003275 -0.000004066 -0.000006791 20 6 0.000009028 -0.000007109 0.000000738 21 6 0.000000172 0.000001021 -0.000004071 22 8 0.000002786 0.000006957 0.000003090 23 8 -0.000000317 0.000002217 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029324 RMS 0.000007911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019778 RMS 0.000003334 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 11 13 14 15 17 19 20 21 22 23 24 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 --- -0.10123 0.00212 0.00266 0.00731 0.01049 Eigenvalues --- 0.01093 0.01302 0.01466 0.01762 0.02138 Eigenvalues --- 0.02283 0.02825 0.02973 0.03086 0.03291 Eigenvalues --- 0.03490 0.03509 0.03768 0.03927 0.03995 Eigenvalues --- 0.04082 0.04340 0.04489 0.04809 0.06097 Eigenvalues --- 0.06397 0.06914 0.07097 0.07812 0.08354 Eigenvalues --- 0.09687 0.09994 0.10557 0.10789 0.11891 Eigenvalues --- 0.12427 0.13658 0.15483 0.17674 0.22031 Eigenvalues --- 0.24414 0.30282 0.30941 0.32530 0.33934 Eigenvalues --- 0.37000 0.38679 0.39542 0.39969 0.40074 Eigenvalues --- 0.40365 0.40540 0.40826 0.41006 0.41274 Eigenvalues --- 0.44021 0.44683 0.47138 0.51093 0.70616 Eigenvalues --- 0.73219 0.94888 0.96405 Eigenvectors required to have negative eigenvalues: R11 R8 R2 D80 R19 1 0.61641 0.56666 0.13231 -0.12749 -0.12697 R3 D73 R5 D6 D71 1 -0.12628 -0.12567 -0.12328 -0.11736 0.11215 RFO step: Lambda0=2.015949054D-09 Lambda=-2.10540953D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030935 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63950 -0.00001 0.00000 -0.00002 -0.00002 2.63948 R3 2.63502 0.00000 0.00000 -0.00004 -0.00004 2.63498 R4 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R5 2.63501 0.00001 0.00000 -0.00002 -0.00002 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 2.81525 0.00000 0.00000 -0.00001 -0.00001 2.81524 R8 4.10148 -0.00001 0.00000 0.00010 0.00010 4.10157 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.81522 0.00001 0.00000 0.00002 0.00002 2.81525 R11 4.10130 -0.00001 0.00000 0.00000 0.00000 4.10131 R12 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87631 0.00000 0.00000 0.00001 0.00001 2.87632 R15 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R16 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R17 2.66385 -0.00001 0.00000 -0.00008 -0.00008 2.66377 R18 2.66381 0.00001 0.00000 0.00003 0.00003 2.66384 R19 2.66468 0.00002 0.00000 0.00002 0.00002 2.66470 R20 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06468 R21 2.81229 0.00000 0.00000 0.00000 0.00000 2.81229 R22 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R23 2.81225 0.00000 0.00000 0.00004 0.00004 2.81229 R24 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30647 R25 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30647 A1 2.10130 0.00000 0.00000 -0.00002 -0.00002 2.10128 A2 2.10779 0.00000 0.00000 0.00000 0.00000 2.10779 A3 2.06149 0.00000 0.00000 0.00003 0.00003 2.06152 A4 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A5 2.06151 0.00000 0.00000 -0.00001 -0.00001 2.06150 A6 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A7 2.10286 0.00000 0.00000 -0.00004 -0.00004 2.10282 A8 2.08902 0.00000 0.00000 0.00002 0.00002 2.08904 A9 1.61851 0.00000 0.00000 0.00005 0.00005 1.61856 A10 2.02207 0.00000 0.00000 0.00003 0.00003 2.02211 A11 1.70259 0.00000 0.00000 0.00002 0.00002 1.70261 A12 1.74195 0.00000 0.00000 -0.00012 -0.00012 1.74182 A13 2.10283 0.00000 0.00000 -0.00003 -0.00003 2.10281 A14 2.08896 0.00000 0.00000 0.00005 0.00005 2.08901 A15 1.61872 0.00000 0.00000 -0.00014 -0.00014 1.61858 A16 2.02209 0.00000 0.00000 0.00002 0.00002 2.02211 A17 1.70263 0.00000 0.00000 -0.00006 -0.00006 1.70257 A18 1.74187 0.00000 0.00000 0.00010 0.00010 1.74197 A19 1.92415 0.00000 0.00000 0.00002 0.00002 1.92417 A20 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87300 A21 1.98126 0.00000 0.00000 0.00000 0.00000 1.98126 A22 1.85502 0.00000 0.00000 0.00000 0.00000 1.85502 A23 1.92029 0.00000 0.00000 -0.00001 -0.00001 1.92028 A24 1.90515 0.00000 0.00000 0.00000 0.00000 1.90515 A25 1.98124 0.00000 0.00000 -0.00001 -0.00001 1.98123 A26 1.87295 0.00000 0.00000 0.00000 0.00000 1.87295 A27 1.92417 0.00000 0.00000 0.00002 0.00002 1.92419 A28 1.90514 0.00000 0.00000 0.00001 0.00001 1.90515 A29 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A30 1.85508 0.00000 0.00000 -0.00002 -0.00002 1.85506 A31 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A32 1.87521 0.00000 0.00000 -0.00003 -0.00003 1.87518 A33 1.56417 0.00000 0.00000 0.00013 0.00013 1.56430 A34 1.73826 0.00000 0.00000 -0.00021 -0.00021 1.73805 A35 2.19880 0.00000 0.00000 -0.00004 -0.00004 2.19876 A36 1.86726 0.00000 0.00000 0.00001 0.00001 1.86727 A37 2.10151 0.00000 0.00000 0.00007 0.00007 2.10158 A38 1.87513 0.00000 0.00000 0.00002 0.00002 1.87514 A39 1.56425 0.00000 0.00000 -0.00011 -0.00011 1.56414 A40 1.73796 0.00000 0.00000 0.00019 0.00019 1.73815 A41 2.19877 0.00000 0.00000 0.00003 0.00003 2.19881 A42 1.86729 0.00000 0.00000 -0.00004 -0.00004 1.86725 A43 2.10163 0.00000 0.00000 -0.00003 -0.00003 2.10161 A44 1.90328 0.00000 0.00000 0.00004 0.00004 1.90331 A45 2.02632 0.00000 0.00000 -0.00003 -0.00003 2.02629 A46 2.35359 0.00000 0.00000 -0.00001 -0.00001 2.35358 A47 1.90329 0.00000 0.00000 -0.00001 -0.00001 1.90329 A48 2.02631 0.00000 0.00000 0.00001 0.00001 2.02632 A49 2.35358 0.00000 0.00000 0.00000 0.00000 2.35358 D1 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D2 -2.97304 0.00000 0.00000 -0.00002 -0.00002 -2.97307 D3 2.97304 0.00000 0.00000 0.00002 0.00002 2.97306 D4 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D5 0.02341 0.00000 0.00000 0.00004 0.00004 0.02344 D6 -2.71100 0.00000 0.00000 -0.00001 -0.00001 -2.71102 D7 1.77597 0.00000 0.00000 0.00009 0.00009 1.77607 D8 -2.94898 0.00000 0.00000 -0.00001 -0.00001 -2.94899 D9 0.59980 0.00000 0.00000 -0.00006 -0.00006 0.59974 D10 -1.19641 0.00000 0.00000 0.00005 0.00005 -1.19636 D11 2.94906 0.00000 0.00000 -0.00005 -0.00005 2.94901 D12 -0.59993 0.00001 0.00000 0.00007 0.00007 -0.59986 D13 1.19631 0.00000 0.00000 0.00011 0.00011 1.19642 D14 -0.02333 0.00000 0.00000 -0.00005 -0.00005 -0.02337 D15 2.71087 0.00000 0.00000 0.00007 0.00007 2.71094 D16 -1.77607 0.00000 0.00000 0.00011 0.00011 -1.77596 D17 -2.73725 0.00000 0.00000 0.00000 0.00000 -2.73725 D18 1.53280 0.00000 0.00000 -0.00001 -0.00001 1.53279 D19 -0.57383 0.00001 0.00000 0.00000 0.00000 -0.57382 D20 0.79332 0.00000 0.00000 -0.00004 -0.00004 0.79329 D21 -1.21981 0.00000 0.00000 -0.00004 -0.00004 -1.21985 D22 2.95675 0.00000 0.00000 -0.00003 -0.00003 2.95671 D23 -1.01157 0.00000 0.00000 -0.00001 -0.00001 -1.01157 D24 -3.02470 0.00000 0.00000 -0.00001 -0.00001 -3.02471 D25 1.15186 0.00000 0.00000 0.00000 0.00000 1.15186 D26 1.03656 0.00000 0.00000 -0.00048 -0.00048 1.03608 D27 -1.19505 0.00000 0.00000 -0.00047 -0.00047 -1.19553 D28 2.97945 0.00000 0.00000 -0.00044 -0.00044 2.97901 D29 -3.13054 0.00000 0.00000 -0.00050 -0.00050 -3.13104 D30 0.92103 0.00000 0.00000 -0.00050 -0.00050 0.92053 D31 -1.18765 0.00000 0.00000 -0.00047 -0.00047 -1.18811 D32 -1.07117 0.00000 0.00000 -0.00049 -0.00049 -1.07166 D33 2.98040 0.00000 0.00000 -0.00049 -0.00049 2.97991 D34 0.87172 -0.00001 0.00000 -0.00045 -0.00045 0.87127 D35 0.57422 -0.00001 0.00000 -0.00012 -0.00012 0.57410 D36 -1.53233 0.00000 0.00000 -0.00013 -0.00013 -1.53246 D37 2.73767 0.00000 0.00000 -0.00012 -0.00012 2.73755 D38 -2.95656 0.00000 0.00000 -0.00003 -0.00003 -2.95658 D39 1.22007 0.00000 0.00000 -0.00003 -0.00003 1.22004 D40 -0.79310 0.00000 0.00000 -0.00002 -0.00002 -0.79313 D41 -1.15165 0.00000 0.00000 -0.00004 -0.00004 -1.15169 D42 3.02498 0.00000 0.00000 -0.00004 -0.00004 3.02493 D43 1.01180 0.00000 0.00000 -0.00003 -0.00003 1.01176 D44 -1.03570 0.00000 0.00000 -0.00050 -0.00050 -1.03620 D45 1.19592 0.00000 0.00000 -0.00049 -0.00049 1.19543 D46 -2.97870 0.00000 0.00000 -0.00042 -0.00042 -2.97912 D47 3.13138 0.00000 0.00000 -0.00044 -0.00044 3.13094 D48 -0.92018 0.00000 0.00000 -0.00043 -0.00043 -0.92061 D49 1.18838 0.00000 0.00000 -0.00035 -0.00035 1.18803 D50 1.07200 0.00000 0.00000 -0.00046 -0.00046 1.07154 D51 -2.97956 0.00000 0.00000 -0.00046 -0.00046 -2.98002 D52 -0.87100 0.00000 0.00000 -0.00038 -0.00038 -0.87138 D53 -0.00025 0.00000 0.00000 0.00009 0.00009 -0.00016 D54 2.08806 0.00000 0.00000 0.00009 0.00009 2.08815 D55 -2.16580 0.00000 0.00000 0.00007 0.00007 -2.16573 D56 2.16527 0.00000 0.00000 0.00011 0.00011 2.16538 D57 -2.02961 0.00000 0.00000 0.00011 0.00011 -2.02950 D58 -0.00028 0.00000 0.00000 0.00009 0.00009 -0.00019 D59 -2.08866 0.00000 0.00000 0.00010 0.00010 -2.08856 D60 -0.00035 0.00000 0.00000 0.00010 0.00010 -0.00025 D61 2.02897 0.00000 0.00000 0.00008 0.00008 2.02906 D62 -0.01618 0.00000 0.00000 -0.00002 -0.00002 -0.01620 D63 3.12311 0.00000 0.00000 -0.00008 -0.00008 3.12303 D64 0.01610 0.00000 0.00000 0.00008 0.00008 0.01618 D65 -3.12318 0.00000 0.00000 0.00005 0.00005 -3.12313 D66 -0.00048 0.00000 0.00000 0.00055 0.00055 0.00006 D67 1.79168 0.00000 0.00000 0.00042 0.00042 1.79210 D68 -1.85331 0.00000 0.00000 0.00034 0.00034 -1.85297 D69 -1.79260 0.00000 0.00000 0.00041 0.00041 -1.79219 D70 -0.00044 0.00000 0.00000 0.00029 0.00029 -0.00016 D71 2.63775 0.00000 0.00000 0.00021 0.00021 2.63796 D72 1.85270 0.00000 0.00000 0.00030 0.00030 1.85300 D73 -2.63832 0.00000 0.00000 0.00018 0.00018 -2.63815 D74 -0.00013 0.00000 0.00000 0.00010 0.00010 -0.00003 D75 1.93943 0.00000 0.00000 -0.00022 -0.00022 1.93920 D76 -1.20509 0.00000 0.00000 -0.00019 -0.00019 -1.20528 D77 -0.00982 0.00000 0.00000 -0.00011 -0.00011 -0.00994 D78 3.12885 0.00000 0.00000 -0.00008 -0.00008 3.12876 D79 -2.68142 0.00000 0.00000 -0.00018 -0.00018 -2.68160 D80 0.45725 0.00000 0.00000 -0.00015 -0.00015 0.45710 D81 -1.93902 0.00000 0.00000 -0.00013 -0.00013 -1.93915 D82 1.20549 0.00000 0.00000 -0.00005 -0.00005 1.20544 D83 0.01004 0.00000 0.00000 -0.00005 -0.00005 0.00998 D84 -3.12864 0.00000 0.00000 0.00003 0.00003 -3.12861 D85 2.68188 0.00000 0.00000 -0.00010 -0.00010 2.68178 D86 -0.45680 0.00000 0.00000 -0.00002 -0.00002 -0.45682 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001392 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-9.519059D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3944 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3944 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1022 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4898 -DE/DX = 0.0 ! ! R8 R(5,17) 2.1704 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1023 -DE/DX = 0.0 ! ! R10 R(7,12) 1.4898 -DE/DX = 0.0 ! ! R11 R(7,16) 2.1703 -DE/DX = 0.0 ! ! R12 R(9,10) 1.124 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R16 R(12,14) 1.124 -DE/DX = 0.0 ! ! R17 R(15,20) 1.4096 -DE/DX = 0.0 ! ! R18 R(15,21) 1.4096 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(16,21) 1.4882 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0926 -DE/DX = 0.0 ! ! R23 R(17,20) 1.4882 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R25 R(21,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3958 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7676 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.1149 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3951 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.116 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.7673 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.4851 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.6919 -DE/DX = 0.0 ! ! A9 A(1,5,17) 92.7336 -DE/DX = 0.0 ! ! A10 A(6,5,9) 115.8563 -DE/DX = 0.0 ! ! A11 A(6,5,17) 97.5511 -DE/DX = 0.0 ! ! A12 A(9,5,17) 99.8063 -DE/DX = 0.0 ! ! A13 A(3,7,8) 120.4835 -DE/DX = 0.0 ! ! A14 A(3,7,12) 119.6885 -DE/DX = 0.0 ! ! A15 A(3,7,16) 92.7458 -DE/DX = 0.0 ! ! A16 A(8,7,12) 115.8571 -DE/DX = 0.0 ! ! A17 A(8,7,16) 97.5535 -DE/DX = 0.0 ! ! A18 A(12,7,16) 99.8021 -DE/DX = 0.0 ! ! A19 A(5,9,10) 110.2455 -DE/DX = 0.0 ! ! A20 A(5,9,11) 107.3156 -DE/DX = 0.0 ! ! A21 A(5,9,12) 113.5177 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2849 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0247 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1573 -DE/DX = 0.0 ! ! A25 A(7,12,9) 113.5167 -DE/DX = 0.0 ! ! A26 A(7,12,13) 107.3121 -DE/DX = 0.0 ! ! A27 A(7,12,14) 110.2468 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1565 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.0257 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.288 -DE/DX = 0.0 ! ! A31 A(20,15,21) 107.9173 -DE/DX = 0.0 ! ! A32 A(7,16,17) 107.4415 -DE/DX = 0.0 ! ! A33 A(7,16,18) 89.6201 -DE/DX = 0.0 ! ! A34 A(7,16,21) 99.5949 -DE/DX = 0.0 ! ! A35 A(17,16,18) 125.9817 -DE/DX = 0.0 ! ! A36 A(17,16,21) 106.9859 -DE/DX = 0.0 ! ! A37 A(18,16,21) 120.4075 -DE/DX = 0.0 ! ! A38 A(5,17,16) 107.4369 -DE/DX = 0.0 ! ! A39 A(5,17,19) 89.625 -DE/DX = 0.0 ! ! A40 A(5,17,20) 99.5778 -DE/DX = 0.0 ! ! A41 A(16,17,19) 125.9803 -DE/DX = 0.0 ! ! A42 A(16,17,20) 106.9878 -DE/DX = 0.0 ! ! A43 A(19,17,20) 120.4148 -DE/DX = 0.0 ! ! A44 A(15,20,17) 109.0498 -DE/DX = 0.0 ! ! A45 A(15,20,22) 116.0993 -DE/DX = 0.0 ! ! A46 A(17,20,22) 134.8507 -DE/DX = 0.0 ! ! A47 A(15,21,16) 109.0506 -DE/DX = 0.0 ! ! A48 A(15,21,23) 116.0988 -DE/DX = 0.0 ! ! A49 A(16,21,23) 134.8504 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0002 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.3428 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.3426 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 1.3411 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -155.329 -DE/DX = 0.0 ! ! D7 D(2,1,5,17) 101.7558 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -168.9642 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) 34.3657 -DE/DX = 0.0 ! ! D10 D(3,1,5,17) -68.5494 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 168.9685 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) -34.3732 -DE/DX = 0.0 ! ! D13 D(1,3,7,16) 68.5437 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -1.3367 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) 155.3216 -DE/DX = 0.0 ! ! D16 D(4,3,7,16) -101.7615 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) -156.833 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) 87.8228 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -32.8779 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) 45.454 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) -69.8902 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 169.4091 -DE/DX = 0.0 ! ! D23 D(17,5,9,10) -57.9585 -DE/DX = 0.0 ! ! D24 D(17,5,9,11) -173.3027 -DE/DX = 0.0 ! ! D25 D(17,5,9,12) 65.9966 -DE/DX = 0.0 ! ! D26 D(1,5,17,16) 59.3906 -DE/DX = 0.0 ! ! D27 D(1,5,17,19) -68.4715 -DE/DX = 0.0 ! ! D28 D(1,5,17,20) 170.7101 -DE/DX = 0.0 ! ! D29 D(6,5,17,16) -179.3667 -DE/DX = 0.0 ! ! D30 D(6,5,17,19) 52.7712 -DE/DX = 0.0 ! ! D31 D(6,5,17,20) -68.0472 -DE/DX = 0.0 ! ! D32 D(9,5,17,16) -61.3736 -DE/DX = 0.0 ! ! D33 D(9,5,17,19) 170.7643 -DE/DX = 0.0 ! ! D34 D(9,5,17,20) 49.9459 -DE/DX = 0.0 ! ! D35 D(3,7,12,9) 32.9005 -DE/DX = 0.0 ! ! D36 D(3,7,12,13) -87.7962 -DE/DX = 0.0 ! ! D37 D(3,7,12,14) 156.8572 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.3982 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) 69.9051 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) -45.4415 -DE/DX = 0.0 ! ! D41 D(16,7,12,9) -65.985 -DE/DX = 0.0 ! ! D42 D(16,7,12,13) 173.3183 -DE/DX = 0.0 ! ! D43 D(16,7,12,14) 57.9717 -DE/DX = 0.0 ! ! D44 D(3,7,16,17) -59.3415 -DE/DX = 0.0 ! ! D45 D(3,7,16,18) 68.5212 -DE/DX = 0.0 ! ! D46 D(3,7,16,21) -170.6672 -DE/DX = 0.0 ! ! D47 D(8,7,16,17) 179.4149 -DE/DX = 0.0 ! ! D48 D(8,7,16,18) -52.7225 -DE/DX = 0.0 ! ! D49 D(8,7,16,21) 68.0892 -DE/DX = 0.0 ! ! D50 D(12,7,16,17) 61.4213 -DE/DX = 0.0 ! ! D51 D(12,7,16,18) -170.7161 -DE/DX = 0.0 ! ! D52 D(12,7,16,21) -49.9044 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) -0.0144 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) 119.6371 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) -124.0912 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) 124.0607 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -116.2878 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0161 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) -119.6715 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.02 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 116.2517 -DE/DX = 0.0 ! ! D62 D(21,15,20,17) -0.9272 -DE/DX = 0.0 ! ! D63 D(21,15,20,22) 178.9409 -DE/DX = 0.0 ! ! D64 D(20,15,21,16) 0.9226 -DE/DX = 0.0 ! ! D65 D(20,15,21,23) -178.9451 -DE/DX = 0.0 ! ! D66 D(7,16,17,5) -0.0276 -DE/DX = 0.0 ! ! D67 D(7,16,17,19) 102.6554 -DE/DX = 0.0 ! ! D68 D(7,16,17,20) -106.187 -DE/DX = 0.0 ! ! D69 D(18,16,17,5) -102.7084 -DE/DX = 0.0 ! ! D70 D(18,16,17,19) -0.0254 -DE/DX = 0.0 ! ! D71 D(18,16,17,20) 151.1322 -DE/DX = 0.0 ! ! D72 D(21,16,17,5) 106.1521 -DE/DX = 0.0 ! ! D73 D(21,16,17,19) -151.1649 -DE/DX = 0.0 ! ! D74 D(21,16,17,20) -0.0073 -DE/DX = 0.0 ! ! D75 D(7,16,21,15) 111.1211 -DE/DX = 0.0 ! ! D76 D(7,16,21,23) -69.0464 -DE/DX = 0.0 ! ! D77 D(17,16,21,15) -0.5628 -DE/DX = 0.0 ! ! D78 D(17,16,21,23) 179.2696 -DE/DX = 0.0 ! ! D79 D(18,16,21,15) -153.6342 -DE/DX = 0.0 ! ! D80 D(18,16,21,23) 26.1983 -DE/DX = 0.0 ! ! D81 D(5,17,20,15) -111.0976 -DE/DX = 0.0 ! ! D82 D(5,17,20,22) 69.0695 -DE/DX = 0.0 ! ! D83 D(16,17,20,15) 0.5751 -DE/DX = 0.0 ! ! D84 D(16,17,20,22) -179.2578 -DE/DX = 0.0 ! ! D85 D(19,17,20,15) 153.6605 -DE/DX = 0.0 ! ! D86 D(19,17,20,22) -26.1724 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050264 1.440772 5.699173 2 1 0 -1.003054 1.814531 5.297464 3 6 0 0.963359 2.332031 6.058581 4 1 0 0.817978 3.415736 5.943158 5 6 0 0.251539 0.079759 5.669384 6 1 0 -0.453363 -0.639651 5.221594 7 6 0 2.218868 1.809612 6.366959 8 1 0 3.089861 2.475940 6.478023 9 6 0 1.217012 -0.483736 6.654135 10 1 0 1.664371 -1.436172 6.258964 11 1 0 0.631235 -0.767497 7.573151 12 6 0 2.321458 0.487557 7.045933 13 1 0 2.271766 0.675739 8.155153 14 1 0 3.327393 0.026255 6.849195 15 8 0 3.527101 -0.962755 4.281648 16 6 0 2.584865 1.201097 4.316099 17 6 0 1.561317 0.301719 3.953027 18 1 0 2.649733 2.251799 4.023586 19 1 0 0.694087 0.533685 3.330270 20 6 0 2.166393 -1.057626 3.925862 21 6 0 3.821110 0.396318 4.513005 22 8 0 1.754836 -2.178112 3.671220 23 8 0 4.975894 0.652136 4.814233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099488 0.000000 3 C 1.396764 2.171149 0.000000 4 H 2.171141 2.509370 1.099488 0.000000 5 C 1.394392 2.172961 2.393928 3.394783 0.000000 6 H 2.172264 2.516133 3.396843 4.310815 1.102248 7 C 2.393938 3.394794 1.394389 2.172955 2.710976 8 H 3.396846 4.310816 2.172246 2.516098 3.801533 9 C 2.494328 3.471495 2.889215 3.983791 1.489765 10 H 3.395608 4.313550 3.838089 4.935294 2.154472 11 H 2.975346 3.810055 3.465732 4.493460 2.118098 12 C 2.889195 3.983766 2.494270 3.471426 2.519078 13 H 3.465391 4.493070 2.975037 3.809725 3.258153 14 H 3.838226 4.935441 3.395634 4.313542 3.294799 15 O 4.536944 5.409945 4.537166 5.410281 3.707014 16 C 2.985674 3.769953 2.635249 3.267084 2.921163 17 C 2.635084 3.266820 2.985479 3.769652 2.170407 18 H 3.279534 3.893176 2.644144 2.897383 3.630116 19 H 2.643591 2.896672 3.278756 3.892140 2.423500 20 C 3.781560 4.491767 4.181574 5.089074 2.828459 21 C 4.181558 5.089132 3.781869 4.492330 3.765536 22 O 4.524080 5.117795 5.164041 6.109872 3.369056 23 O 5.164043 6.110033 4.524477 5.118615 4.835125 6 7 8 9 10 6 H 0.000000 7 C 3.801521 0.000000 8 H 4.882617 1.102251 0.000000 9 C 2.206045 2.519053 3.506887 0.000000 10 H 2.489052 3.294578 4.169487 1.124022 0.000000 11 H 2.592781 3.258369 4.214739 1.126164 1.800440 12 C 3.506913 1.489752 2.206044 1.522076 2.179866 13 H 4.214540 2.118043 2.592831 2.170240 2.902521 14 H 4.169728 2.154471 2.489005 2.179874 2.291879 15 O 4.102680 3.707561 4.103639 3.345843 2.757475 16 C 3.665938 2.170316 2.560109 3.190000 3.402532 17 C 2.560151 2.921162 3.665964 2.833985 2.889331 18 H 4.407369 2.423338 2.503640 4.056554 4.423684 19 H 2.504090 3.629660 4.406863 3.515207 3.660470 20 C 2.952414 3.766001 4.455603 2.945191 2.416339 21 C 4.454935 2.828733 2.953108 3.484288 3.325345 22 O 3.105908 4.835729 5.596483 3.472456 2.693525 23 O 5.595667 3.369259 3.106699 4.336432 4.173064 11 12 13 14 15 11 H 0.000000 12 C 2.170248 0.000000 13 H 2.261194 1.126167 0.000000 14 H 2.902314 1.124015 1.800474 0.000000 15 O 4.388412 3.346378 4.389142 2.758681 0.000000 16 C 4.277899 2.833817 3.887464 2.889322 2.360349 17 C 3.887618 3.190363 4.278142 3.403336 2.360337 18 H 5.078375 3.514953 4.438093 3.660101 3.342114 19 H 4.438363 4.056676 5.078263 4.424322 3.342218 20 C 3.967821 3.485180 4.571932 3.326950 1.409649 21 C 4.571025 2.944997 3.967845 2.416297 1.409626 22 O 4.298532 4.337688 5.340163 4.175128 2.233974 23 O 5.338825 3.471829 4.298211 2.692648 2.233947 16 17 18 19 20 16 C 0.000000 17 C 1.410090 0.000000 18 H 1.092587 2.234377 0.000000 19 H 2.234355 1.092577 2.693910 0.000000 20 C 2.330071 1.488177 3.345961 2.248263 0.000000 21 C 1.488201 2.330062 2.248214 3.346044 2.279644 22 O 3.538908 2.503282 4.533113 2.931771 1.220537 23 O 2.503301 3.538899 2.931735 4.533217 3.406726 21 22 23 21 C 0.000000 22 O 3.406725 0.000000 23 O 1.220536 4.437566 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306421 0.699246 -0.663144 2 1 0 2.914667 1.256088 -1.390357 3 6 0 2.306885 -0.697518 -0.663779 4 1 0 2.915504 -1.253282 -1.391504 5 6 0 1.370098 1.355667 0.134816 6 1 0 1.210812 2.441474 0.031845 7 6 0 1.371013 -1.355308 0.133576 8 1 0 1.212534 -2.441142 0.029633 9 6 0 0.965524 0.760469 1.439216 10 1 0 -0.045459 1.144770 1.745240 11 1 0 1.692264 1.130042 2.216076 12 6 0 0.966222 -0.761606 1.438576 13 1 0 1.693578 -1.131152 2.214877 14 1 0 -0.044309 -1.147108 1.744557 15 8 0 -2.077209 -0.000299 0.274025 16 6 0 -0.292005 -0.704899 -1.099960 17 6 0 -0.292230 0.705191 -1.099774 18 1 0 0.066136 -1.346659 -1.908430 19 1 0 0.066067 1.347251 -1.907924 20 6 0 -1.425303 1.139694 -0.238367 21 6 0 -1.424860 -1.139950 -0.238500 22 8 0 -1.886377 2.218545 0.098089 23 8 0 -1.885462 -2.219021 0.097890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200841 0.8808673 0.6754203 ********************************************************************** 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 -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148952 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859921 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148977 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859926 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080725 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861878 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080719 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861890 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151521 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892508 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897093 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151515 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897105 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892499 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.264539 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205172 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205193 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829380 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829375 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677291 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677302 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263256 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263262 Mulliken charges: 1 1 C -0.148952 2 H 0.140079 3 C -0.148977 4 H 0.140074 5 C -0.080725 6 H 0.138122 7 C -0.080719 8 H 0.138110 9 C -0.151521 10 H 0.107492 11 H 0.102907 12 C -0.151515 13 H 0.102895 14 H 0.107501 15 O -0.264539 16 C -0.205172 17 C -0.205193 18 H 0.170620 19 H 0.170625 20 C 0.322709 21 C 0.322698 22 O -0.263256 23 O -0.263262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008873 3 C -0.008902 5 C 0.057396 7 C 0.057391 9 C 0.058878 12 C 0.058880 15 O -0.264539 16 C -0.034552 17 C -0.034568 20 C 0.322709 21 C 0.322698 22 O -0.263256 23 O -0.263262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2720 Y= 0.0010 Z= -1.7789 Tot= 5.5641 N-N= 4.705608743503D+02 E-N=-8.432732297674D+02 KE=-4.715048623791D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RAM1|ZDO|C10H10O3|LNW13|30-Oct-2015 |0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-0.0502643699,1.4407724142,5.69 9173415|H,-1.0030542403,1.8145307185,5.2974640279|C,0.9633591111,2.332 030851,6.0585814763|H,0.8179784226,3.4157358651,5.9431579417|C,0.25153 85062,0.0797588516,5.6693835421|H,-0.4533626825,-0.6396507466,5.221594 2762|C,2.2188678871,1.8096121691,6.3669587154|H,3.0898611464,2.4759395 724,6.4780225765|C,1.2170118369,-0.4837355782,6.6541354357|H,1.6643711 979,-1.4361720982,6.2589644706|H,0.6312345765,-0.7674965719,7.57315095 79|C,2.3214584701,0.487556553,7.0459326779|H,2.2717655387,0.6757389371 ,8.1551534431|H,3.3273934924,0.0262549455,6.8491951479|O,3.5271011462, -0.9627545636,4.2816483673|C,2.5848653656,1.2010971218,4.3160987363|C, 1.5613171195,0.3017185789,3.9530265347|H,2.6497326573,2.251798799,4.02 35859604|H,0.694086648,0.5336850774,3.330269523|C,2.1663932624,-1.0576 257788,3.9258616796|C,3.8211102262,0.3963176153,4.5130045132|O,1.75483 58555,-2.178111816,3.6712202575|O,4.9758940763,0.6521357133,4.81423262 35||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=9.606e-009|R MSF=7.911e-006|Dipole=-1.5053092,1.4912612,0.549723|PG=C01 [X(C10H10O3 )]||@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 30 15:33:45 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: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0502643699,1.4407724142,5.699173415 H,0,-1.0030542403,1.8145307185,5.2974640279 C,0,0.9633591111,2.332030851,6.0585814763 H,0,0.8179784226,3.4157358651,5.9431579417 C,0,0.2515385062,0.0797588516,5.6693835421 H,0,-0.4533626825,-0.6396507466,5.2215942762 C,0,2.2188678871,1.8096121691,6.3669587154 H,0,3.0898611464,2.4759395724,6.4780225765 C,0,1.2170118369,-0.4837355782,6.6541354357 H,0,1.6643711979,-1.4361720982,6.2589644706 H,0,0.6312345765,-0.7674965719,7.5731509579 C,0,2.3214584701,0.487556553,7.0459326779 H,0,2.2717655387,0.6757389371,8.1551534431 H,0,3.3273934924,0.0262549455,6.8491951479 O,0,3.5271011462,-0.9627545636,4.2816483673 C,0,2.5848653656,1.2010971218,4.3160987363 C,0,1.5613171195,0.3017185789,3.9530265347 H,0,2.6497326573,2.251798799,4.0235859604 H,0,0.694086648,0.5336850774,3.330269523 C,0,2.1663932624,-1.0576257788,3.9258616796 C,0,3.8211102262,0.3963176153,4.5130045132 O,0,1.7548358555,-2.178111816,3.6712202575 O,0,4.9758940763,0.6521357133,4.8142326235 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3944 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1022 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4898 calculate D2E/DX2 analytically ! ! R8 R(5,17) 2.1704 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1023 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(7,16) 2.1703 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.124 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1262 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.124 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.4096 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.4096 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(16,21) 1.4882 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0926 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.4882 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3958 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7676 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.1149 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.3951 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.116 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.7673 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.4851 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 119.6919 calculate D2E/DX2 analytically ! ! A9 A(1,5,17) 92.7336 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 115.8563 calculate D2E/DX2 analytically ! ! A11 A(6,5,17) 97.5511 calculate D2E/DX2 analytically ! ! A12 A(9,5,17) 99.8063 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 120.4835 calculate D2E/DX2 analytically ! ! A14 A(3,7,12) 119.6885 calculate D2E/DX2 analytically ! ! A15 A(3,7,16) 92.7458 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 115.8571 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 97.5535 calculate D2E/DX2 analytically ! ! A18 A(12,7,16) 99.8021 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 110.2455 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 107.3156 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 113.5177 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2849 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.0247 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1573 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 113.5167 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 107.3121 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 110.2468 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.1565 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.0257 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.288 calculate D2E/DX2 analytically ! ! A31 A(20,15,21) 107.9173 calculate D2E/DX2 analytically ! ! A32 A(7,16,17) 107.4415 calculate D2E/DX2 analytically ! ! A33 A(7,16,18) 89.6201 calculate D2E/DX2 analytically ! ! A34 A(7,16,21) 99.5949 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 125.9817 calculate D2E/DX2 analytically ! ! A36 A(17,16,21) 106.9859 calculate D2E/DX2 analytically ! ! A37 A(18,16,21) 120.4075 calculate D2E/DX2 analytically ! ! A38 A(5,17,16) 107.4369 calculate D2E/DX2 analytically ! ! A39 A(5,17,19) 89.625 calculate D2E/DX2 analytically ! ! A40 A(5,17,20) 99.5778 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 125.9803 calculate D2E/DX2 analytically ! ! A42 A(16,17,20) 106.9878 calculate D2E/DX2 analytically ! ! A43 A(19,17,20) 120.4148 calculate D2E/DX2 analytically ! ! A44 A(15,20,17) 109.0498 calculate D2E/DX2 analytically ! ! A45 A(15,20,22) 116.0993 calculate D2E/DX2 analytically ! ! A46 A(17,20,22) 134.8507 calculate D2E/DX2 analytically ! ! A47 A(15,21,16) 109.0506 calculate D2E/DX2 analytically ! ! A48 A(15,21,23) 116.0988 calculate D2E/DX2 analytically ! ! A49 A(16,21,23) 134.8504 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -170.3428 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 170.3426 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 1.3411 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -155.329 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,17) 101.7558 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -168.9642 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) 34.3657 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,17) -68.5494 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 168.9685 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,12) -34.3732 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,16) 68.5437 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -1.3367 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,12) 155.3216 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,16) -101.7615 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) -156.833 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) 87.8228 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) -32.8779 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) 45.454 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) -69.8902 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 169.4091 calculate D2E/DX2 analytically ! ! D23 D(17,5,9,10) -57.9585 calculate D2E/DX2 analytically ! ! D24 D(17,5,9,11) -173.3027 calculate D2E/DX2 analytically ! ! D25 D(17,5,9,12) 65.9966 calculate D2E/DX2 analytically ! ! D26 D(1,5,17,16) 59.3906 calculate D2E/DX2 analytically ! ! D27 D(1,5,17,19) -68.4715 calculate D2E/DX2 analytically ! ! D28 D(1,5,17,20) 170.7101 calculate D2E/DX2 analytically ! ! D29 D(6,5,17,16) -179.3667 calculate D2E/DX2 analytically ! ! D30 D(6,5,17,19) 52.7712 calculate D2E/DX2 analytically ! ! D31 D(6,5,17,20) -68.0472 calculate D2E/DX2 analytically ! ! D32 D(9,5,17,16) -61.3736 calculate D2E/DX2 analytically ! ! D33 D(9,5,17,19) 170.7643 calculate D2E/DX2 analytically ! ! D34 D(9,5,17,20) 49.9459 calculate D2E/DX2 analytically ! ! D35 D(3,7,12,9) 32.9005 calculate D2E/DX2 analytically ! ! D36 D(3,7,12,13) -87.7962 calculate D2E/DX2 analytically ! ! D37 D(3,7,12,14) 156.8572 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -169.3982 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) 69.9051 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) -45.4415 calculate D2E/DX2 analytically ! ! D41 D(16,7,12,9) -65.985 calculate D2E/DX2 analytically ! ! D42 D(16,7,12,13) 173.3183 calculate D2E/DX2 analytically ! ! D43 D(16,7,12,14) 57.9717 calculate D2E/DX2 analytically ! ! D44 D(3,7,16,17) -59.3415 calculate D2E/DX2 analytically ! ! D45 D(3,7,16,18) 68.5212 calculate D2E/DX2 analytically ! ! D46 D(3,7,16,21) -170.6672 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,17) 179.4149 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,18) -52.7225 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,21) 68.0892 calculate D2E/DX2 analytically ! ! D50 D(12,7,16,17) 61.4213 calculate D2E/DX2 analytically ! ! D51 D(12,7,16,18) -170.7161 calculate D2E/DX2 analytically ! ! D52 D(12,7,16,21) -49.9044 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) -0.0144 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) 119.6371 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) -124.0912 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) 124.0607 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -116.2878 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -0.0161 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) -119.6715 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.02 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 116.2517 calculate D2E/DX2 analytically ! ! D62 D(21,15,20,17) -0.9272 calculate D2E/DX2 analytically ! ! D63 D(21,15,20,22) 178.9409 calculate D2E/DX2 analytically ! ! D64 D(20,15,21,16) 0.9226 calculate D2E/DX2 analytically ! ! D65 D(20,15,21,23) -178.9451 calculate D2E/DX2 analytically ! ! D66 D(7,16,17,5) -0.0276 calculate D2E/DX2 analytically ! ! D67 D(7,16,17,19) 102.6554 calculate D2E/DX2 analytically ! ! D68 D(7,16,17,20) -106.187 calculate D2E/DX2 analytically ! ! D69 D(18,16,17,5) -102.7084 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,19) -0.0254 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,20) 151.1322 calculate D2E/DX2 analytically ! ! D72 D(21,16,17,5) 106.1521 calculate D2E/DX2 analytically ! ! D73 D(21,16,17,19) -151.1649 calculate D2E/DX2 analytically ! ! D74 D(21,16,17,20) -0.0073 calculate D2E/DX2 analytically ! ! D75 D(7,16,21,15) 111.1211 calculate D2E/DX2 analytically ! ! D76 D(7,16,21,23) -69.0464 calculate D2E/DX2 analytically ! ! D77 D(17,16,21,15) -0.5628 calculate D2E/DX2 analytically ! ! D78 D(17,16,21,23) 179.2696 calculate D2E/DX2 analytically ! ! D79 D(18,16,21,15) -153.6342 calculate D2E/DX2 analytically ! ! D80 D(18,16,21,23) 26.1983 calculate D2E/DX2 analytically ! ! D81 D(5,17,20,15) -111.0976 calculate D2E/DX2 analytically ! ! D82 D(5,17,20,22) 69.0695 calculate D2E/DX2 analytically ! ! D83 D(16,17,20,15) 0.5751 calculate D2E/DX2 analytically ! ! D84 D(16,17,20,22) -179.2578 calculate D2E/DX2 analytically ! ! D85 D(19,17,20,15) 153.6605 calculate D2E/DX2 analytically ! ! D86 D(19,17,20,22) -26.1724 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050264 1.440772 5.699173 2 1 0 -1.003054 1.814531 5.297464 3 6 0 0.963359 2.332031 6.058581 4 1 0 0.817978 3.415736 5.943158 5 6 0 0.251539 0.079759 5.669384 6 1 0 -0.453363 -0.639651 5.221594 7 6 0 2.218868 1.809612 6.366959 8 1 0 3.089861 2.475940 6.478023 9 6 0 1.217012 -0.483736 6.654135 10 1 0 1.664371 -1.436172 6.258964 11 1 0 0.631235 -0.767497 7.573151 12 6 0 2.321458 0.487557 7.045933 13 1 0 2.271766 0.675739 8.155153 14 1 0 3.327393 0.026255 6.849195 15 8 0 3.527101 -0.962755 4.281648 16 6 0 2.584865 1.201097 4.316099 17 6 0 1.561317 0.301719 3.953027 18 1 0 2.649733 2.251799 4.023586 19 1 0 0.694087 0.533685 3.330270 20 6 0 2.166393 -1.057626 3.925862 21 6 0 3.821110 0.396318 4.513005 22 8 0 1.754836 -2.178112 3.671220 23 8 0 4.975894 0.652136 4.814233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099488 0.000000 3 C 1.396764 2.171149 0.000000 4 H 2.171141 2.509370 1.099488 0.000000 5 C 1.394392 2.172961 2.393928 3.394783 0.000000 6 H 2.172264 2.516133 3.396843 4.310815 1.102248 7 C 2.393938 3.394794 1.394389 2.172955 2.710976 8 H 3.396846 4.310816 2.172246 2.516098 3.801533 9 C 2.494328 3.471495 2.889215 3.983791 1.489765 10 H 3.395608 4.313550 3.838089 4.935294 2.154472 11 H 2.975346 3.810055 3.465732 4.493460 2.118098 12 C 2.889195 3.983766 2.494270 3.471426 2.519078 13 H 3.465391 4.493070 2.975037 3.809725 3.258153 14 H 3.838226 4.935441 3.395634 4.313542 3.294799 15 O 4.536944 5.409945 4.537166 5.410281 3.707014 16 C 2.985674 3.769953 2.635249 3.267084 2.921163 17 C 2.635084 3.266820 2.985479 3.769652 2.170407 18 H 3.279534 3.893176 2.644144 2.897383 3.630116 19 H 2.643591 2.896672 3.278756 3.892140 2.423500 20 C 3.781560 4.491767 4.181574 5.089074 2.828459 21 C 4.181558 5.089132 3.781869 4.492330 3.765536 22 O 4.524080 5.117795 5.164041 6.109872 3.369056 23 O 5.164043 6.110033 4.524477 5.118615 4.835125 6 7 8 9 10 6 H 0.000000 7 C 3.801521 0.000000 8 H 4.882617 1.102251 0.000000 9 C 2.206045 2.519053 3.506887 0.000000 10 H 2.489052 3.294578 4.169487 1.124022 0.000000 11 H 2.592781 3.258369 4.214739 1.126164 1.800440 12 C 3.506913 1.489752 2.206044 1.522076 2.179866 13 H 4.214540 2.118043 2.592831 2.170240 2.902521 14 H 4.169728 2.154471 2.489005 2.179874 2.291879 15 O 4.102680 3.707561 4.103639 3.345843 2.757475 16 C 3.665938 2.170316 2.560109 3.190000 3.402532 17 C 2.560151 2.921162 3.665964 2.833985 2.889331 18 H 4.407369 2.423338 2.503640 4.056554 4.423684 19 H 2.504090 3.629660 4.406863 3.515207 3.660470 20 C 2.952414 3.766001 4.455603 2.945191 2.416339 21 C 4.454935 2.828733 2.953108 3.484288 3.325345 22 O 3.105908 4.835729 5.596483 3.472456 2.693525 23 O 5.595667 3.369259 3.106699 4.336432 4.173064 11 12 13 14 15 11 H 0.000000 12 C 2.170248 0.000000 13 H 2.261194 1.126167 0.000000 14 H 2.902314 1.124015 1.800474 0.000000 15 O 4.388412 3.346378 4.389142 2.758681 0.000000 16 C 4.277899 2.833817 3.887464 2.889322 2.360349 17 C 3.887618 3.190363 4.278142 3.403336 2.360337 18 H 5.078375 3.514953 4.438093 3.660101 3.342114 19 H 4.438363 4.056676 5.078263 4.424322 3.342218 20 C 3.967821 3.485180 4.571932 3.326950 1.409649 21 C 4.571025 2.944997 3.967845 2.416297 1.409626 22 O 4.298532 4.337688 5.340163 4.175128 2.233974 23 O 5.338825 3.471829 4.298211 2.692648 2.233947 16 17 18 19 20 16 C 0.000000 17 C 1.410090 0.000000 18 H 1.092587 2.234377 0.000000 19 H 2.234355 1.092577 2.693910 0.000000 20 C 2.330071 1.488177 3.345961 2.248263 0.000000 21 C 1.488201 2.330062 2.248214 3.346044 2.279644 22 O 3.538908 2.503282 4.533113 2.931771 1.220537 23 O 2.503301 3.538899 2.931735 4.533217 3.406726 21 22 23 21 C 0.000000 22 O 3.406725 0.000000 23 O 1.220536 4.437566 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306421 0.699246 -0.663144 2 1 0 2.914667 1.256088 -1.390357 3 6 0 2.306885 -0.697518 -0.663779 4 1 0 2.915504 -1.253282 -1.391504 5 6 0 1.370098 1.355667 0.134816 6 1 0 1.210812 2.441474 0.031845 7 6 0 1.371013 -1.355308 0.133576 8 1 0 1.212534 -2.441142 0.029633 9 6 0 0.965524 0.760469 1.439216 10 1 0 -0.045459 1.144770 1.745240 11 1 0 1.692264 1.130042 2.216076 12 6 0 0.966222 -0.761606 1.438576 13 1 0 1.693578 -1.131152 2.214877 14 1 0 -0.044309 -1.147108 1.744557 15 8 0 -2.077209 -0.000299 0.274025 16 6 0 -0.292005 -0.704899 -1.099960 17 6 0 -0.292230 0.705191 -1.099774 18 1 0 0.066136 -1.346659 -1.908430 19 1 0 0.066067 1.347251 -1.907924 20 6 0 -1.425303 1.139694 -0.238367 21 6 0 -1.424860 -1.139950 -0.238500 22 8 0 -1.886377 2.218545 0.098089 23 8 0 -1.885462 -2.219021 0.097890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200841 0.8808673 0.6754203 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5608743503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\exo-ts-da.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) = -0.504198386477E-01 A.U. after 2 cycles NFock= 1 Conv=0.23D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.43D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.43D-09 Max=9.00D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148952 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859921 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148977 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859926 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080725 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861878 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080719 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861890 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151521 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892508 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897093 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151515 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897105 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892499 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.264539 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205172 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205193 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829380 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829375 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677291 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677302 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263256 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263262 Mulliken charges: 1 1 C -0.148952 2 H 0.140079 3 C -0.148977 4 H 0.140074 5 C -0.080725 6 H 0.138122 7 C -0.080719 8 H 0.138110 9 C -0.151521 10 H 0.107492 11 H 0.102907 12 C -0.151515 13 H 0.102895 14 H 0.107501 15 O -0.264539 16 C -0.205172 17 C -0.205193 18 H 0.170620 19 H 0.170625 20 C 0.322709 21 C 0.322698 22 O -0.263256 23 O -0.263262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008873 3 C -0.008902 5 C 0.057396 7 C 0.057391 9 C 0.058878 12 C 0.058880 15 O -0.264539 16 C -0.034552 17 C -0.034568 20 C 0.322709 21 C 0.322698 22 O -0.263256 23 O -0.263262 APT charges: 1 1 C -0.157051 2 H 0.140657 3 C -0.157088 4 H 0.140655 5 C -0.119407 6 H 0.098360 7 C -0.119443 8 H 0.098358 9 C -0.063207 10 H 0.057107 11 H 0.058151 12 C -0.063161 13 H 0.058132 14 H 0.057118 15 O -0.819610 16 C -0.136030 17 C -0.136165 18 H 0.094447 19 H 0.094468 20 C 1.155058 21 C 1.154943 22 O -0.718173 23 O -0.718141 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016393 3 C -0.016433 5 C -0.021047 7 C -0.021085 9 C 0.052052 12 C 0.052089 15 O -0.819610 16 C -0.041582 17 C -0.041697 20 C 1.155058 21 C 1.154943 22 O -0.718173 23 O -0.718141 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2720 Y= 0.0010 Z= -1.7789 Tot= 5.5641 N-N= 4.705608743503D+02 E-N=-8.432732297590D+02 KE=-4.715048623790D+01 Exact polarizability: 112.812 -0.005 122.735 -7.068 0.008 70.263 Approx polarizability: 87.617 -0.008 117.864 -8.105 0.011 51.675 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.2656 -1.2659 -1.0917 -0.0047 0.2609 1.1317 Low frequencies --- 1.9534 60.8598 123.8775 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3314141 16.5312557 8.9827840 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.2656 60.8598 123.8775 Red. masses -- 7.0434 4.4894 7.1645 Frc consts -- 2.7380 0.0098 0.0648 IR Inten -- 96.8634 0.5532 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 2 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 3 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 4 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 5 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 6 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 7 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 8 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 9 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.05 0.04 0.00 10 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 11 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 12 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 13 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 14 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 15 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 16 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 17 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 18 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 19 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 20 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 21 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.2171 167.5060 218.9183 Red. masses -- 8.3659 14.3981 4.4320 Frc consts -- 0.0955 0.2380 0.1251 IR Inten -- 4.1513 0.3661 0.2168 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.07 2 1 0.04 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 3 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.07 4 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 5 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 6 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 7 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 8 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 9 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.10 10 1 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 11 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.18 0.11 12 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 13 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.18 -0.11 14 1 0.24 0.01 0.05 -0.10 0.00 0.00 -0.22 0.20 -0.16 15 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 16 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 -0.10 0.00 17 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.10 0.00 18 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 19 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 20 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 21 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 22 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 23 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 7 8 9 A A A Frequencies -- 234.7406 257.8077 359.4421 Red. masses -- 3.8325 1.9113 3.0029 Frc consts -- 0.1244 0.0748 0.2286 IR Inten -- 3.3463 0.1316 2.8085 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 -0.07 0.02 -0.05 0.08 0.00 0.12 2 1 0.39 0.00 0.22 -0.16 0.03 -0.12 0.20 0.01 0.24 3 6 0.22 0.00 0.08 0.07 0.02 0.05 0.08 0.00 0.12 4 1 0.39 0.00 0.22 0.16 0.03 0.12 0.20 -0.01 0.24 5 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 -0.10 -0.03 -0.04 6 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 -0.23 -0.06 -0.12 7 6 0.07 0.00 -0.10 0.09 -0.03 0.03 -0.10 0.03 -0.04 8 1 0.09 0.00 -0.13 0.15 -0.03 0.02 -0.23 0.06 -0.12 9 6 -0.13 0.00 -0.16 0.13 -0.04 0.04 0.14 0.00 0.05 10 1 -0.15 0.01 -0.26 0.27 0.11 0.29 0.20 0.00 0.24 11 1 -0.23 -0.01 -0.05 0.41 -0.20 -0.14 0.33 0.01 -0.12 12 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.04 0.14 0.00 0.05 13 1 -0.23 0.01 -0.05 -0.40 -0.21 0.14 0.33 -0.01 -0.12 14 1 -0.15 -0.01 -0.27 -0.27 0.11 -0.28 0.20 0.00 0.24 15 8 -0.02 0.00 0.06 0.00 0.01 0.00 0.02 0.00 0.01 16 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 -0.09 0.00 -0.13 17 6 -0.04 0.00 0.02 0.01 0.01 0.01 -0.09 0.00 -0.13 18 1 -0.04 0.00 0.02 0.04 0.01 0.01 -0.08 -0.01 -0.12 19 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 -0.08 0.01 -0.12 20 6 -0.04 0.00 0.04 0.00 0.01 0.01 -0.04 0.00 -0.06 21 6 -0.04 0.00 0.04 0.00 0.01 -0.01 -0.04 0.00 -0.06 22 8 -0.06 -0.02 0.07 -0.03 0.01 -0.03 -0.03 -0.02 0.03 23 8 -0.06 0.02 0.07 0.03 0.01 0.03 -0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6296 446.5762 500.8317 Red. masses -- 11.0353 7.0449 2.1241 Frc consts -- 0.9921 0.8278 0.3139 IR Inten -- 19.5824 0.0297 0.0482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.06 0.04 0.00 0.06 0.13 0.02 0.13 2 1 -0.15 0.00 -0.13 0.14 0.04 0.18 0.42 0.06 0.40 3 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 -0.13 0.02 -0.13 4 1 -0.15 0.00 -0.13 -0.14 0.04 -0.18 -0.42 0.06 -0.40 5 6 0.04 0.01 0.05 -0.10 -0.01 -0.05 -0.08 -0.03 -0.07 6 1 0.12 0.03 0.10 -0.02 0.01 -0.05 -0.10 -0.03 -0.08 7 6 0.04 -0.01 0.05 0.10 -0.01 0.05 0.08 -0.03 0.07 8 1 0.12 -0.03 0.10 0.02 0.01 0.05 0.10 -0.03 0.08 9 6 -0.03 0.00 0.02 -0.05 0.07 0.00 0.02 0.00 -0.02 10 1 -0.06 -0.01 -0.05 -0.05 0.03 0.05 0.08 0.04 0.11 11 1 -0.10 0.01 0.08 -0.04 0.14 -0.04 0.17 -0.01 -0.16 12 6 -0.03 0.00 0.02 0.05 0.07 0.00 -0.02 0.00 0.02 13 1 -0.10 -0.01 0.08 0.04 0.14 0.04 -0.17 -0.01 0.16 14 1 -0.06 0.01 -0.05 0.05 0.03 -0.05 -0.08 0.04 -0.11 15 8 0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 0.02 0.00 16 6 0.16 -0.02 -0.10 -0.21 0.02 -0.29 0.00 -0.01 0.04 17 6 0.16 0.02 -0.10 0.21 0.02 0.29 0.00 -0.01 -0.04 18 1 0.20 0.02 -0.12 -0.10 0.17 -0.34 0.02 -0.07 0.09 19 1 0.20 -0.02 -0.12 0.10 0.17 0.34 -0.02 -0.07 -0.09 20 6 0.13 0.01 -0.12 0.14 -0.07 0.26 -0.01 0.02 -0.04 21 6 0.13 -0.01 -0.12 -0.14 -0.07 -0.26 0.01 0.02 0.04 22 8 -0.31 -0.28 0.25 0.02 0.01 -0.15 -0.02 -0.01 0.03 23 8 -0.31 0.28 0.25 -0.02 0.01 0.15 0.02 -0.01 -0.03 13 14 15 A A A Frequencies -- 554.9128 581.9281 601.5245 Red. masses -- 6.2297 5.5739 5.5631 Frc consts -- 1.1302 1.1121 1.1860 IR Inten -- 17.4603 0.4696 1.3397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 -0.12 -0.18 0.16 -0.14 0.02 0.16 2 1 -0.15 0.00 -0.08 -0.19 -0.03 0.21 0.03 -0.19 0.13 3 6 0.05 -0.02 0.00 0.12 -0.18 -0.16 -0.14 -0.02 0.16 4 1 0.15 0.00 0.08 0.19 -0.03 -0.21 0.03 0.19 0.13 5 6 -0.01 0.00 0.03 -0.10 -0.07 0.12 -0.03 0.31 -0.04 6 1 -0.01 -0.01 -0.02 0.01 -0.07 -0.10 -0.03 0.30 -0.06 7 6 0.01 0.00 -0.03 0.10 -0.07 -0.12 -0.03 -0.31 -0.04 8 1 0.01 -0.01 0.02 -0.01 -0.07 0.10 -0.03 -0.30 -0.06 9 6 -0.02 0.05 0.05 -0.05 0.21 0.21 0.05 0.03 -0.18 10 1 -0.03 0.02 0.04 -0.02 0.19 0.32 0.12 -0.02 0.08 11 1 -0.05 0.05 0.07 0.01 0.14 0.19 0.22 -0.13 -0.24 12 6 0.02 0.05 -0.05 0.05 0.21 -0.21 0.05 -0.03 -0.18 13 1 0.05 0.05 -0.07 -0.01 0.14 -0.19 0.22 0.13 -0.24 14 1 0.03 0.02 -0.04 0.02 0.19 -0.32 0.12 0.02 0.08 15 8 0.00 0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.07 16 6 -0.19 -0.14 0.01 0.06 0.01 0.02 0.04 0.01 0.04 17 6 0.19 -0.14 -0.01 -0.05 0.01 -0.02 0.04 -0.01 0.04 18 1 -0.35 -0.34 0.10 0.04 0.03 0.00 0.03 0.00 0.04 19 1 0.35 -0.34 -0.10 -0.04 0.03 0.00 0.03 0.00 0.04 20 6 0.23 0.13 -0.06 -0.07 -0.01 -0.03 0.09 0.00 0.09 21 6 -0.23 0.13 0.06 0.07 -0.01 0.03 0.09 0.00 0.09 22 8 -0.18 -0.10 0.10 0.02 0.02 0.00 -0.02 -0.01 -0.02 23 8 0.18 -0.10 -0.10 -0.02 0.02 0.00 -0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 674.2480 698.0978 734.5283 Red. masses -- 6.7829 12.1766 6.0659 Frc consts -- 1.8168 3.4963 1.9282 IR Inten -- 9.2665 0.8746 4.8173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 0.01 2 1 0.07 -0.06 0.07 0.02 0.01 0.01 0.03 0.00 0.03 3 6 -0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 4 1 0.07 0.06 0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 5 6 0.02 0.13 0.02 0.01 -0.02 0.00 0.04 0.00 0.02 6 1 0.23 0.17 0.13 0.01 -0.02 -0.01 -0.12 -0.04 -0.10 7 6 0.02 -0.13 0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 8 1 0.23 -0.17 0.13 0.01 0.02 -0.01 0.12 -0.04 0.10 9 6 0.06 0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.01 10 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 11 1 -0.05 0.02 0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 12 6 0.06 -0.01 -0.04 0.00 0.00 0.01 0.01 0.00 -0.01 13 1 -0.05 -0.02 0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 14 1 -0.02 0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 15 8 0.13 0.00 0.16 0.31 0.00 -0.27 0.00 0.03 0.00 16 6 0.05 -0.03 0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 17 6 0.05 0.03 0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 18 1 0.29 0.08 0.12 0.01 0.25 -0.13 0.42 -0.22 0.16 19 1 0.29 -0.08 0.12 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 20 6 -0.27 0.03 -0.33 0.05 0.39 0.04 0.09 0.06 0.30 21 6 -0.27 -0.03 -0.33 0.05 -0.39 0.04 -0.09 0.06 -0.30 22 8 0.05 0.05 0.08 -0.13 0.37 0.07 -0.09 0.11 -0.02 23 8 0.05 -0.05 0.08 -0.13 -0.38 0.07 0.09 0.11 0.02 19 20 21 A A A Frequencies -- 771.5538 802.3741 819.7772 Red. masses -- 5.8267 1.1456 1.2140 Frc consts -- 2.0436 0.4345 0.4807 IR Inten -- 7.5782 72.0900 0.3761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 2 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.03 -0.04 3 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 4 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.03 -0.04 5 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 6 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 7 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 8 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 9 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 10 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 11 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 12 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 13 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 14 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 15 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 17 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 18 1 0.24 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 19 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 20 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 21 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 22 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5997 891.9461 971.0951 Red. masses -- 1.5093 1.1532 1.4849 Frc consts -- 0.6849 0.5405 0.8251 IR Inten -- 1.2839 13.6411 1.0186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.02 0.05 -0.01 0.04 0.00 0.03 -0.09 2 1 0.05 -0.01 0.15 -0.29 -0.06 -0.28 0.25 0.03 0.13 3 6 0.08 -0.04 -0.02 0.05 0.01 0.04 0.00 0.03 0.09 4 1 -0.05 -0.01 -0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 5 6 -0.03 0.08 -0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 6 1 0.51 0.18 0.28 0.24 0.06 0.09 0.18 -0.01 0.15 7 6 0.03 0.08 0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 8 1 -0.51 0.18 -0.28 0.24 -0.06 0.09 -0.18 -0.01 -0.15 9 6 -0.03 -0.02 -0.06 -0.02 0.01 0.00 0.02 0.02 0.07 10 1 0.03 -0.03 0.11 0.04 0.08 0.07 -0.02 0.02 -0.05 11 1 0.14 -0.03 -0.19 0.06 -0.09 -0.02 -0.11 0.00 0.18 12 6 0.03 -0.02 0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 13 1 -0.14 -0.03 0.19 0.06 0.09 -0.02 0.11 0.00 -0.18 14 1 -0.03 -0.03 -0.11 0.04 -0.08 0.07 0.02 0.02 0.05 15 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.02 17 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 0.01 0.02 18 1 0.02 -0.07 0.02 -0.38 0.09 -0.28 0.41 -0.16 0.32 19 1 -0.02 -0.07 -0.02 -0.38 -0.09 -0.28 -0.41 -0.16 -0.32 20 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.01 21 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 22 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 976.7743 984.8559 996.8778 Red. masses -- 1.3221 1.4602 2.0541 Frc consts -- 0.7432 0.8345 1.2027 IR Inten -- 0.0540 2.7337 0.1067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 2 1 0.20 0.00 0.13 -0.41 -0.04 -0.39 0.02 -0.11 0.11 3 6 -0.02 0.00 -0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 4 1 0.20 0.00 0.14 0.41 -0.04 0.39 -0.02 -0.11 -0.11 5 6 0.07 0.04 0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 6 1 -0.37 -0.05 -0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 7 6 0.07 -0.04 0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 8 1 -0.37 0.05 -0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 9 6 -0.03 0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 10 1 0.04 0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 11 1 0.03 -0.15 0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 12 6 -0.03 -0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 13 1 0.03 0.15 0.06 -0.03 -0.01 0.04 0.08 -0.14 -0.13 14 1 0.04 -0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 15 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 17 6 0.01 0.00 0.03 0.04 0.00 0.01 0.05 0.01 0.04 18 1 -0.26 0.17 -0.23 0.24 -0.13 0.22 0.29 -0.11 0.22 19 1 -0.26 -0.17 -0.23 -0.24 -0.13 -0.22 -0.29 -0.11 -0.22 20 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 21 6 -0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 22 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1391 1063.8719 1068.9885 Red. masses -- 1.6384 2.0729 2.1182 Frc consts -- 1.0828 1.3823 1.4261 IR Inten -- 0.0557 1.9140 19.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.01 -0.02 -0.02 0.00 0.00 0.02 2 1 -0.13 0.15 0.07 0.06 -0.16 -0.09 -0.08 0.08 0.02 3 6 0.02 0.00 -0.05 0.01 0.02 -0.02 0.00 0.00 -0.02 4 1 0.13 0.15 -0.07 0.06 0.16 -0.09 0.08 0.08 -0.02 5 6 -0.06 -0.03 -0.03 -0.01 0.06 -0.07 -0.01 -0.02 0.00 6 1 0.17 0.03 0.17 0.30 0.08 -0.41 0.06 0.00 0.06 7 6 0.06 -0.03 0.03 -0.01 -0.06 -0.07 0.01 -0.02 0.00 8 1 -0.17 0.03 -0.17 0.30 -0.08 -0.41 -0.06 0.00 -0.06 9 6 0.13 0.00 -0.02 -0.03 0.14 0.12 0.03 0.00 -0.02 10 1 0.01 0.11 -0.45 -0.01 0.18 0.08 0.01 0.07 -0.14 11 1 -0.21 0.04 0.24 -0.04 0.18 0.08 -0.03 0.03 0.02 12 6 -0.13 0.00 0.02 -0.03 -0.14 0.12 -0.03 0.00 0.02 13 1 0.21 0.05 -0.24 -0.04 -0.18 0.08 0.03 0.03 -0.02 14 1 -0.01 0.11 0.45 -0.01 -0.18 0.08 -0.01 0.07 0.14 15 8 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 0.18 0.00 16 6 0.00 0.00 0.04 0.01 -0.01 -0.03 0.08 -0.03 -0.08 17 6 0.00 0.00 -0.04 0.01 0.01 -0.03 -0.08 -0.03 0.08 18 1 -0.22 -0.03 -0.04 0.12 -0.17 0.15 0.46 0.38 -0.23 19 1 0.22 -0.03 0.04 0.12 0.17 0.15 -0.46 0.38 0.23 20 6 0.00 0.00 0.02 0.00 0.01 0.01 0.03 -0.03 -0.05 21 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.03 -0.03 0.05 22 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 23 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9888 1099.5859 1101.8648 Red. masses -- 1.1730 5.1452 1.6994 Frc consts -- 0.8302 3.6653 1.2156 IR Inten -- 3.2158 2.8589 9.3875 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 0.01 2 1 -0.01 0.00 -0.01 -0.01 -0.03 -0.02 -0.15 0.36 0.20 3 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 -0.01 4 1 -0.01 0.00 -0.01 -0.01 0.03 -0.02 0.15 0.36 -0.20 5 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 0.06 -0.08 0.08 6 1 0.13 0.01 -0.04 0.15 0.00 -0.09 -0.15 -0.11 0.02 7 6 -0.01 0.01 -0.02 -0.01 0.02 -0.02 -0.06 -0.08 -0.08 8 1 0.13 -0.01 -0.04 0.15 0.00 -0.09 0.15 -0.11 -0.02 9 6 0.00 0.02 0.01 0.00 0.02 0.01 -0.02 0.01 -0.10 10 1 -0.02 -0.03 0.03 -0.01 0.00 0.01 0.07 0.26 -0.12 11 1 0.01 0.11 -0.04 0.00 0.10 -0.04 0.12 0.17 -0.27 12 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.02 0.01 0.10 13 1 0.01 -0.11 -0.04 0.00 -0.10 -0.04 -0.12 0.17 0.27 14 1 -0.02 0.03 0.03 -0.01 0.00 0.01 -0.07 0.26 0.12 15 8 -0.02 0.00 0.01 0.23 0.00 -0.17 0.00 -0.03 0.00 16 6 -0.05 0.03 0.03 -0.23 0.01 0.20 -0.04 0.02 -0.01 17 6 -0.05 -0.03 0.03 -0.23 -0.01 0.20 0.04 0.02 0.01 18 1 0.32 0.56 -0.22 -0.36 -0.22 0.33 0.11 -0.09 0.14 19 1 0.32 -0.56 -0.22 -0.36 0.22 0.33 -0.11 -0.09 -0.14 20 6 0.03 0.00 0.00 0.01 -0.07 -0.04 0.00 0.01 0.00 21 6 0.03 0.00 0.00 0.01 0.07 -0.04 0.00 0.01 0.00 22 8 0.01 -0.03 -0.01 0.06 -0.13 -0.04 0.00 0.01 0.00 23 8 0.01 0.03 -0.01 0.06 0.13 -0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6200 1167.5024 1182.3571 Red. masses -- 1.1602 1.1564 1.2248 Frc consts -- 0.9208 0.9287 1.0088 IR Inten -- 1.3462 3.2324 0.6745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 2 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 3 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 4 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 5 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 6 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.05 -0.38 7 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 8 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.06 -0.38 9 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 10 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 11 1 -0.09 -0.39 0.29 0.01 0.51 -0.17 0.05 0.10 -0.12 12 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 13 1 -0.09 0.38 0.29 -0.02 0.51 0.17 0.05 -0.10 -0.12 14 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 16 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 18 1 0.09 0.03 0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 19 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 20 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.6855 1203.0946 1208.2534 Red. masses -- 1.4781 1.5016 2.0263 Frc consts -- 1.2513 1.2806 1.7429 IR Inten -- 92.1332 0.8594 162.6324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 2 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.25 0.09 3 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 4 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 5 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 6 1 -0.31 0.01 0.47 -0.11 0.10 0.22 0.25 -0.01 -0.42 7 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 8 1 0.31 0.01 -0.47 -0.11 -0.10 0.22 -0.25 -0.02 0.42 9 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 10 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 11 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 12 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 13 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 14 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 15 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 16 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 17 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 18 1 -0.11 -0.12 0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 19 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 20 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 21 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 22 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7587 1304.0003 1335.8864 Red. masses -- 1.1072 2.6344 1.3208 Frc consts -- 1.0075 2.6393 1.3887 IR Inten -- 3.2029 0.0544 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 2 1 -0.03 0.04 0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 3 6 -0.02 -0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 4 1 -0.03 -0.04 0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 5 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 6 1 -0.12 -0.01 0.23 0.03 0.00 0.00 -0.20 0.02 0.31 7 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 8 1 -0.12 0.01 0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 9 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 10 1 0.06 0.40 -0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 11 1 0.07 0.36 -0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 12 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 13 1 0.07 -0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 14 1 0.06 -0.40 -0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 17 6 0.01 -0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 18 1 -0.05 0.00 -0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 19 1 -0.05 0.00 -0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 20 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5282 1401.5302 1409.4321 Red. masses -- 8.1490 1.1166 3.5022 Frc consts -- 9.2969 1.2923 4.0990 IR Inten -- 220.4099 5.3829 1.5326 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 0.01 2 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 0.04 -0.11 0.01 3 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 0.01 4 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 0.04 0.11 0.01 5 6 -0.01 0.00 0.01 0.00 -0.02 0.02 0.01 -0.09 0.04 6 1 -0.01 0.01 0.02 0.00 -0.02 0.01 -0.14 -0.07 0.35 7 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 0.01 0.09 0.04 8 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 -0.14 0.07 0.35 9 6 0.00 0.02 0.01 -0.01 0.06 0.03 0.03 0.29 -0.12 10 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 -0.05 -0.27 0.27 11 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 -0.07 -0.19 0.19 12 6 0.00 -0.02 0.01 0.01 0.06 -0.03 0.03 -0.29 -0.12 13 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 -0.07 0.19 0.19 14 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 -0.05 0.27 0.27 15 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 -0.01 0.01 -0.02 19 1 -0.23 0.25 0.20 0.00 -0.01 0.00 -0.01 -0.01 -0.02 20 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1875 1442.4059 1470.7655 Red. masses -- 1.1212 2.2879 6.0529 Frc consts -- 1.3230 2.8046 7.7144 IR Inten -- 3.2322 2.8767 95.6763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.03 -0.05 -0.02 -0.07 0.15 0.06 2 1 -0.01 0.00 0.01 -0.11 0.23 0.07 0.01 0.06 0.06 3 6 -0.01 0.01 0.01 -0.03 -0.05 0.02 -0.07 -0.15 0.06 4 1 -0.01 0.00 0.01 0.11 0.23 -0.07 0.01 -0.06 0.06 5 6 0.00 -0.01 0.00 0.02 0.08 -0.08 0.02 -0.06 -0.18 6 1 0.00 -0.01 -0.01 -0.05 0.07 0.02 0.13 -0.01 0.11 7 6 0.00 0.01 0.00 -0.02 0.07 0.08 0.02 0.06 -0.18 8 1 0.00 0.01 -0.01 0.05 0.07 -0.02 0.13 0.01 0.11 9 6 0.01 -0.04 -0.05 -0.05 -0.10 0.17 0.00 0.01 0.06 10 1 0.23 0.24 0.40 -0.02 0.33 -0.32 -0.02 -0.11 0.08 11 1 -0.35 0.25 0.19 0.15 0.28 -0.23 -0.04 -0.19 0.17 12 6 0.01 0.04 -0.05 0.05 -0.10 -0.17 0.00 -0.01 0.06 13 1 -0.35 -0.25 0.19 -0.15 0.28 0.23 -0.04 0.19 0.17 14 1 0.23 -0.24 0.40 0.02 0.33 0.32 -0.02 0.11 0.08 15 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 18 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 -0.37 0.07 0.07 19 1 -0.02 0.01 0.01 0.02 0.00 0.01 -0.37 -0.07 0.07 20 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 21 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1544.1191 1665.6853 1691.7157 Red. masses -- 4.5787 9.5865 8.3905 Frc consts -- 6.4321 15.6710 14.1479 IR Inten -- 1.8989 14.3143 17.1309 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.24 -0.08 -0.14 0.44 0.12 0.25 -0.19 -0.23 2 1 0.26 -0.15 -0.23 0.08 0.02 0.00 -0.02 0.31 -0.03 3 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 -0.25 -0.19 0.23 4 1 0.26 0.15 -0.23 0.08 -0.02 0.00 0.02 0.31 0.03 5 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 -0.26 0.13 0.31 6 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 0.04 0.15 -0.13 7 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 0.26 0.13 -0.31 8 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 -0.04 0.15 0.13 9 6 0.03 0.03 -0.08 0.00 0.02 0.03 0.03 0.01 -0.08 10 1 0.03 0.12 -0.13 0.01 -0.08 0.11 -0.01 0.05 -0.15 11 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 0.03 0.01 -0.04 12 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 0.01 0.08 13 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 -0.03 0.01 0.04 14 1 0.03 -0.12 -0.13 0.01 0.08 0.11 0.01 0.05 0.15 15 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.01 0.07 0.00 0.01 -0.33 0.03 0.01 0.00 0.01 17 6 0.01 -0.07 0.00 0.01 0.33 0.03 -0.01 0.00 -0.01 18 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 0.01 0.00 0.00 19 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6438 2176.0193 2980.7368 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1405 35.9075 5.6899 IR Inten -- 632.3302 202.3538 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 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 0.01 0.00 0.00 0.00 0.00 4 1 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 0.01 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 10 1 0.01 0.00 -0.01 0.01 0.01 0.00 -0.40 0.16 0.14 11 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 -0.18 -0.38 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 13 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 -0.18 0.38 14 1 -0.01 0.00 0.01 0.01 -0.01 0.00 0.40 0.16 -0.14 15 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 18 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 19 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 20 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 21 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 22 8 0.15 -0.34 -0.11 0.14 -0.31 -0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4119 3071.9388 3073.1759 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8262 5.8520 IR Inten -- 17.1002 11.7117 4.7071 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 1 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 1 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 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 -0.01 0.03 0.03 10 1 0.38 -0.16 -0.14 0.50 -0.18 -0.14 0.49 -0.17 -0.13 11 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 -0.30 -0.14 -0.30 12 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 0.01 0.03 -0.03 13 1 0.34 -0.19 0.39 -0.30 0.13 -0.29 0.31 -0.14 0.31 14 1 0.38 0.16 -0.14 0.50 0.18 -0.13 -0.50 -0.18 0.13 15 8 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2022 3166.3695 3186.6508 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4457 IR Inten -- 57.6921 4.6770 32.5335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.03 0.03 -0.04 2 1 -0.06 -0.06 0.07 -0.08 -0.08 0.10 -0.39 -0.35 0.46 3 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.03 0.04 4 1 0.06 -0.06 -0.07 -0.08 0.08 0.10 0.39 -0.35 -0.46 5 6 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 6 1 -0.10 0.68 -0.07 -0.10 0.68 -0.07 0.02 -0.11 0.01 7 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 8 1 0.10 0.69 0.07 -0.10 -0.67 -0.07 -0.02 -0.11 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 8 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 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8507 3224.4830 3230.5806 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6196 6.6846 IR Inten -- 59.2390 46.3269 82.8262 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 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 3 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 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 6 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 18 1 0.01 -0.02 -0.02 -0.24 0.42 0.52 -0.23 0.41 0.52 19 1 0.01 0.02 -0.02 0.24 0.41 -0.51 -0.24 -0.42 0.52 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.194142048.822922672.02691 X 1.00000 -0.00001 -0.00255 Y 0.00001 1.00000 -0.00001 Z 0.00255 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03242 Rotational constants (GHZ): 1.22008 0.88087 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.5 (Joules/Mol) 116.27784 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.23 200.30 241.00 314.97 (Kelvin) 337.74 370.93 517.16 562.03 642.52 720.58 798.39 837.26 865.46 970.09 1004.41 1056.82 1110.09 1154.44 1179.48 1262.67 1283.31 1397.19 1405.36 1416.99 1434.28 1523.86 1530.67 1538.03 1576.88 1582.06 1585.34 1669.87 1679.77 1701.15 1724.64 1730.98 1738.40 1788.05 1876.16 1922.04 2002.10 2016.49 2027.86 2036.14 2075.30 2116.10 2221.64 2396.55 2434.00 3019.48 3130.80 4288.61 4321.23 4419.83 4421.61 4554.01 4555.69 4584.87 4599.55 4639.31 4648.08 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165088D-68 -68.782284 -158.377061 Total V=0 0.281748D+17 16.449861 37.877205 Vib (Bot) 0.173528D-82 -82.760631 -190.563396 Vib (Bot) 1 0.339275D+01 0.530552 1.221640 Vib (Bot) 2 0.164817D+01 0.217002 0.499665 Vib (Bot) 3 0.146087D+01 0.164613 0.379034 Vib (Bot) 4 0.120407D+01 0.080652 0.185707 Vib (Bot) 5 0.903959D+00 -0.043851 -0.100971 Vib (Bot) 6 0.837292D+00 -0.077123 -0.177583 Vib (Bot) 7 0.754207D+00 -0.122509 -0.282088 Vib (Bot) 8 0.510120D+00 -0.292327 -0.673109 Vib (Bot) 9 0.459387D+00 -0.337821 -0.777862 Vib (Bot) 10 0.385070D+00 -0.414461 -0.954331 Vib (Bot) 11 0.327918D+00 -0.484235 -1.114991 Vib (Bot) 12 0.281471D+00 -0.550567 -1.267728 Vib (Bot) 13 0.261352D+00 -0.582775 -1.341889 Vib (Bot) 14 0.247846D+00 -0.605818 -1.394947 Vib (V=0) 0.296151D+03 2.471514 5.690871 Vib (V=0) 1 0.392939D+01 0.594326 1.368485 Vib (V=0) 2 0.222234D+01 0.346811 0.798562 Vib (V=0) 3 0.204407D+01 0.310496 0.714943 Vib (V=0) 4 0.180376D+01 0.256178 0.589872 Vib (V=0) 5 0.153303D+01 0.185549 0.427243 Vib (V=0) 6 0.147522D+01 0.168857 0.388808 Vib (V=0) 7 0.140489D+01 0.147643 0.339960 Vib (V=0) 8 0.121430D+01 0.084326 0.194167 Vib (V=0) 9 0.117900D+01 0.071513 0.164664 Vib (V=0) 10 0.113109D+01 0.053498 0.123185 Vib (V=0) 11 0.109794D+01 0.040578 0.093434 Vib (V=0) 12 0.107378D+01 0.030916 0.071187 Vib (V=0) 13 0.106418D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024509 0.056434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008032 13.834004 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012940 0.000000291 -0.000004824 2 1 0.000000664 0.000000300 0.000002906 3 6 -0.000006725 0.000000288 -0.000019697 4 1 -0.000001502 -0.000001025 0.000001473 5 6 -0.000001932 0.000008528 0.000003900 6 1 -0.000002128 0.000003249 -0.000000740 7 6 -0.000002443 0.000006010 0.000003174 8 1 -0.000002139 0.000000226 -0.000002663 9 6 0.000003401 -0.000009727 -0.000006814 10 1 -0.000000544 0.000001048 -0.000001008 11 1 -0.000000581 0.000001365 0.000000722 12 6 0.000004095 -0.000008295 0.000003392 13 1 0.000002890 -0.000004345 0.000001447 14 1 0.000000602 -0.000000792 0.000001812 15 8 -0.000010083 -0.000007260 -0.000003578 16 6 0.000020811 0.000028602 0.000018144 17 6 -0.000029319 -0.000014264 0.000009725 18 1 -0.000002951 -0.000003218 -0.000000128 19 1 0.000003273 -0.000004067 -0.000006791 20 6 0.000009032 -0.000007115 0.000000739 21 6 0.000000168 0.000001026 -0.000004070 22 8 0.000002784 0.000006959 0.000003090 23 8 -0.000000315 0.000002215 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029319 RMS 0.000007910 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019775 RMS 0.000003334 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06893 0.00192 0.00418 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03390 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06274 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12006 Eigenvalues --- 0.13308 0.14381 0.16820 0.17316 0.25815 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33624 Eigenvalues --- 0.34301 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37293 0.38078 0.38878 0.39482 0.40226 Eigenvalues --- 0.40625 0.43481 0.50258 0.53251 0.60944 Eigenvalues --- 0.67506 1.17543 1.18483 Eigenvectors required to have negative eigenvalues: R11 R8 R19 D71 D73 1 0.56843 0.56830 -0.14906 0.13631 -0.13623 R5 R3 R2 D9 D12 1 -0.13100 -0.13099 0.12991 -0.11393 0.11393 Angle between quadratic step and forces= 76.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030135 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63950 -0.00001 0.00000 -0.00001 -0.00001 2.63950 R3 2.63502 0.00000 0.00000 -0.00003 -0.00003 2.63499 R4 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R5 2.63501 0.00001 0.00000 -0.00002 -0.00002 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R8 4.10148 -0.00001 0.00000 -0.00002 -0.00002 4.10145 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.81522 0.00001 0.00000 0.00002 0.00002 2.81524 R11 4.10130 -0.00001 0.00000 0.00015 0.00015 4.10145 R12 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 R13 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R14 2.87631 0.00000 0.00000 0.00001 0.00001 2.87632 R15 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R16 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R17 2.66385 -0.00001 0.00000 -0.00003 -0.00003 2.66382 R18 2.66381 0.00001 0.00000 0.00002 0.00002 2.66382 R19 2.66468 0.00002 0.00000 0.00004 0.00004 2.66472 R20 2.06469 0.00000 0.00000 -0.00002 -0.00002 2.06467 R21 2.81229 0.00000 0.00000 -0.00002 -0.00002 2.81227 R22 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R23 2.81225 0.00000 0.00000 0.00002 0.00002 2.81227 R24 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.10130 0.00000 0.00000 -0.00002 -0.00002 2.10129 A2 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.06149 0.00000 0.00000 0.00002 0.00002 2.06152 A4 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A5 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A6 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A7 2.10286 0.00000 0.00000 -0.00005 -0.00005 2.10281 A8 2.08902 0.00000 0.00000 0.00005 0.00005 2.08907 A9 1.61851 0.00000 0.00000 0.00002 0.00002 1.61852 A10 2.02207 0.00000 0.00000 0.00002 0.00002 2.02209 A11 1.70259 0.00000 0.00000 0.00005 0.00005 1.70263 A12 1.74195 0.00000 0.00000 -0.00011 -0.00011 1.74184 A13 2.10283 0.00000 0.00000 -0.00002 -0.00002 2.10281 A14 2.08896 0.00000 0.00000 0.00011 0.00011 2.08907 A15 1.61872 0.00000 0.00000 -0.00020 -0.00020 1.61852 A16 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A17 1.70263 0.00000 0.00000 0.00000 0.00000 1.70264 A18 1.74187 0.00000 0.00000 -0.00004 -0.00004 1.74184 A19 1.92415 0.00000 0.00000 0.00001 0.00001 1.92416 A20 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87300 A21 1.98126 0.00000 0.00000 0.00000 0.00000 1.98125 A22 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A23 1.92029 0.00000 0.00000 0.00001 0.00001 1.92031 A24 1.90515 0.00000 0.00000 -0.00002 -0.00002 1.90514 A25 1.98124 0.00000 0.00000 0.00001 0.00001 1.98125 A26 1.87295 0.00000 0.00000 0.00005 0.00005 1.87300 A27 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92416 A28 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A29 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A30 1.85508 0.00000 0.00000 -0.00004 -0.00004 1.85503 A31 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A32 1.87521 0.00000 0.00000 -0.00004 -0.00004 1.87516 A33 1.56417 0.00000 0.00000 0.00006 0.00006 1.56423 A34 1.73826 0.00000 0.00000 -0.00010 -0.00010 1.73816 A35 2.19880 0.00000 0.00000 -0.00002 -0.00002 2.19878 A36 1.86726 0.00000 0.00000 0.00001 0.00001 1.86726 A37 2.10151 0.00000 0.00000 0.00005 0.00005 2.10155 A38 1.87513 0.00000 0.00000 0.00004 0.00004 1.87516 A39 1.56425 0.00000 0.00000 -0.00003 -0.00003 1.56423 A40 1.73796 0.00000 0.00000 0.00020 0.00020 1.73816 A41 2.19877 0.00000 0.00000 0.00001 0.00001 2.19878 A42 1.86729 0.00000 0.00000 -0.00003 -0.00003 1.86726 A43 2.10163 0.00000 0.00000 -0.00008 -0.00008 2.10155 A44 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A45 2.02632 0.00000 0.00000 0.00000 0.00000 2.02631 A46 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35357 A47 1.90329 0.00000 0.00000 0.00000 0.00000 1.90330 A48 2.02631 0.00000 0.00000 0.00001 0.00001 2.02631 A49 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.97304 0.00000 0.00000 -0.00008 -0.00008 -2.97312 D3 2.97304 0.00000 0.00000 0.00008 0.00008 2.97312 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.02341 0.00000 0.00000 0.00001 0.00001 0.02342 D6 -2.71100 0.00000 0.00000 -0.00004 -0.00004 -2.71104 D7 1.77597 0.00000 0.00000 0.00007 0.00007 1.77605 D8 -2.94898 0.00000 0.00000 -0.00006 -0.00006 -2.94904 D9 0.59980 0.00000 0.00000 -0.00012 -0.00012 0.59968 D10 -1.19641 0.00000 0.00000 -0.00001 -0.00001 -1.19642 D11 2.94906 0.00000 0.00000 -0.00001 -0.00001 2.94904 D12 -0.59993 0.00001 0.00000 0.00025 0.00025 -0.59968 D13 1.19631 0.00000 0.00000 0.00010 0.00010 1.19642 D14 -0.02333 0.00000 0.00000 -0.00009 -0.00009 -0.02342 D15 2.71087 0.00000 0.00000 0.00017 0.00017 2.71104 D16 -1.77607 0.00000 0.00000 0.00003 0.00003 -1.77605 D17 -2.73725 0.00000 0.00000 -0.00004 -0.00004 -2.73730 D18 1.53280 0.00000 0.00000 -0.00005 -0.00005 1.53274 D19 -0.57383 0.00001 0.00000 -0.00002 -0.00002 -0.57385 D20 0.79332 0.00000 0.00000 -0.00008 -0.00008 0.79324 D21 -1.21981 0.00000 0.00000 -0.00009 -0.00009 -1.21990 D22 2.95675 0.00000 0.00000 -0.00006 -0.00006 2.95669 D23 -1.01157 0.00000 0.00000 -0.00008 -0.00008 -1.01165 D24 -3.02470 0.00000 0.00000 -0.00009 -0.00009 -3.02479 D25 1.15186 0.00000 0.00000 -0.00006 -0.00006 1.15180 D26 1.03656 0.00000 0.00000 -0.00041 -0.00041 1.03615 D27 -1.19505 0.00000 0.00000 -0.00042 -0.00042 -1.19547 D28 2.97945 0.00000 0.00000 -0.00035 -0.00035 2.97911 D29 -3.13054 0.00000 0.00000 -0.00045 -0.00045 -3.13099 D30 0.92103 0.00000 0.00000 -0.00046 -0.00046 0.92058 D31 -1.18765 0.00000 0.00000 -0.00039 -0.00039 -1.18803 D32 -1.07117 0.00000 0.00000 -0.00045 -0.00045 -1.07162 D33 2.98040 0.00000 0.00000 -0.00045 -0.00045 2.97995 D34 0.87172 -0.00001 0.00000 -0.00038 -0.00038 0.87134 D35 0.57422 -0.00001 0.00000 -0.00037 -0.00037 0.57385 D36 -1.53233 0.00000 0.00000 -0.00041 -0.00041 -1.53274 D37 2.73767 0.00000 0.00000 -0.00038 -0.00038 2.73730 D38 -2.95656 0.00000 0.00000 -0.00013 -0.00013 -2.95669 D39 1.22007 0.00000 0.00000 -0.00017 -0.00017 1.21990 D40 -0.79310 0.00000 0.00000 -0.00014 -0.00014 -0.79324 D41 -1.15165 0.00000 0.00000 -0.00015 -0.00015 -1.15180 D42 3.02498 0.00000 0.00000 -0.00018 -0.00018 3.02479 D43 1.01180 0.00000 0.00000 -0.00015 -0.00015 1.01165 D44 -1.03570 0.00000 0.00000 -0.00045 -0.00045 -1.03615 D45 1.19592 0.00000 0.00000 -0.00045 -0.00045 1.19547 D46 -2.97870 0.00000 0.00000 -0.00040 -0.00040 -2.97911 D47 3.13138 0.00000 0.00000 -0.00039 -0.00039 3.13099 D48 -0.92018 0.00000 0.00000 -0.00039 -0.00039 -0.92058 D49 1.18838 0.00000 0.00000 -0.00035 -0.00035 1.18804 D50 1.07200 0.00000 0.00000 -0.00039 -0.00039 1.07162 D51 -2.97956 0.00000 0.00000 -0.00039 -0.00039 -2.97995 D52 -0.87100 0.00000 0.00000 -0.00034 -0.00034 -0.87134 D53 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D54 2.08806 0.00000 0.00000 0.00032 0.00032 2.08838 D55 -2.16580 0.00000 0.00000 0.00026 0.00026 -2.16554 D56 2.16527 0.00000 0.00000 0.00027 0.00027 2.16554 D57 -2.02961 0.00000 0.00000 0.00034 0.00034 -2.02927 D58 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D59 -2.08866 0.00000 0.00000 0.00028 0.00028 -2.08838 D60 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D61 2.02897 0.00000 0.00000 0.00029 0.00029 2.02927 D62 -0.01618 0.00000 0.00000 0.00005 0.00005 -0.01613 D63 3.12311 0.00000 0.00000 0.00005 0.00005 3.12316 D64 0.01610 0.00000 0.00000 0.00003 0.00003 0.01613 D65 -3.12318 0.00000 0.00000 0.00003 0.00003 -3.12316 D66 -0.00048 0.00000 0.00000 0.00048 0.00048 0.00000 D67 1.79168 0.00000 0.00000 0.00048 0.00048 1.79216 D68 -1.85331 0.00000 0.00000 0.00025 0.00025 -1.85306 D69 -1.79260 0.00000 0.00000 0.00044 0.00044 -1.79216 D70 -0.00044 0.00000 0.00000 0.00044 0.00044 0.00000 D71 2.63775 0.00000 0.00000 0.00022 0.00022 2.63797 D72 1.85270 0.00000 0.00000 0.00035 0.00035 1.85306 D73 -2.63832 0.00000 0.00000 0.00035 0.00035 -2.63797 D74 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D75 1.93943 0.00000 0.00000 -0.00019 -0.00019 1.93924 D76 -1.20509 0.00000 0.00000 -0.00018 -0.00018 -1.20527 D77 -0.00982 0.00000 0.00000 -0.00010 -0.00010 -0.00992 D78 3.12885 0.00000 0.00000 -0.00010 -0.00010 3.12875 D79 -2.68142 0.00000 0.00000 -0.00016 -0.00016 -2.68159 D80 0.45725 0.00000 0.00000 -0.00016 -0.00016 0.45709 D81 -1.93902 0.00000 0.00000 -0.00022 -0.00022 -1.93924 D82 1.20549 0.00000 0.00000 -0.00022 -0.00022 1.20527 D83 0.01004 0.00000 0.00000 -0.00011 -0.00011 0.00992 D84 -3.12864 0.00000 0.00000 -0.00011 -0.00011 -3.12875 D85 2.68188 0.00000 0.00000 -0.00030 -0.00030 2.68159 D86 -0.45680 0.00000 0.00000 -0.00029 -0.00029 -0.45709 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001283 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-1.273510D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3944 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3944 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1022 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4898 -DE/DX = 0.0 ! ! R8 R(5,17) 2.1704 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1023 -DE/DX = 0.0 ! ! R10 R(7,12) 1.4898 -DE/DX = 0.0 ! ! R11 R(7,16) 2.1703 -DE/DX = 0.0 ! ! R12 R(9,10) 1.124 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R16 R(12,14) 1.124 -DE/DX = 0.0 ! ! R17 R(15,20) 1.4096 -DE/DX = 0.0 ! ! R18 R(15,21) 1.4096 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(16,21) 1.4882 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0926 -DE/DX = 0.0 ! ! R23 R(17,20) 1.4882 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R25 R(21,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3958 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7676 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.1149 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3951 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.116 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.7673 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.4851 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.6919 -DE/DX = 0.0 ! ! A9 A(1,5,17) 92.7336 -DE/DX = 0.0 ! ! A10 A(6,5,9) 115.8563 -DE/DX = 0.0 ! ! A11 A(6,5,17) 97.5511 -DE/DX = 0.0 ! ! A12 A(9,5,17) 99.8063 -DE/DX = 0.0 ! ! A13 A(3,7,8) 120.4835 -DE/DX = 0.0 ! ! A14 A(3,7,12) 119.6885 -DE/DX = 0.0 ! ! A15 A(3,7,16) 92.7458 -DE/DX = 0.0 ! ! A16 A(8,7,12) 115.8571 -DE/DX = 0.0 ! ! A17 A(8,7,16) 97.5535 -DE/DX = 0.0 ! ! A18 A(12,7,16) 99.8021 -DE/DX = 0.0 ! ! A19 A(5,9,10) 110.2455 -DE/DX = 0.0 ! ! A20 A(5,9,11) 107.3156 -DE/DX = 0.0 ! ! A21 A(5,9,12) 113.5177 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2849 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0247 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1573 -DE/DX = 0.0 ! ! A25 A(7,12,9) 113.5167 -DE/DX = 0.0 ! ! A26 A(7,12,13) 107.3121 -DE/DX = 0.0 ! ! A27 A(7,12,14) 110.2468 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1565 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.0257 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.288 -DE/DX = 0.0 ! ! A31 A(20,15,21) 107.9173 -DE/DX = 0.0 ! ! A32 A(7,16,17) 107.4415 -DE/DX = 0.0 ! ! A33 A(7,16,18) 89.6201 -DE/DX = 0.0 ! ! A34 A(7,16,21) 99.5949 -DE/DX = 0.0 ! ! A35 A(17,16,18) 125.9817 -DE/DX = 0.0 ! ! A36 A(17,16,21) 106.9859 -DE/DX = 0.0 ! ! A37 A(18,16,21) 120.4075 -DE/DX = 0.0 ! ! A38 A(5,17,16) 107.4369 -DE/DX = 0.0 ! ! A39 A(5,17,19) 89.625 -DE/DX = 0.0 ! ! A40 A(5,17,20) 99.5778 -DE/DX = 0.0 ! ! A41 A(16,17,19) 125.9803 -DE/DX = 0.0 ! ! A42 A(16,17,20) 106.9878 -DE/DX = 0.0 ! ! A43 A(19,17,20) 120.4148 -DE/DX = 0.0 ! ! A44 A(15,20,17) 109.0498 -DE/DX = 0.0 ! ! A45 A(15,20,22) 116.0993 -DE/DX = 0.0 ! ! A46 A(17,20,22) 134.8507 -DE/DX = 0.0 ! ! A47 A(15,21,16) 109.0506 -DE/DX = 0.0 ! ! A48 A(15,21,23) 116.0988 -DE/DX = 0.0 ! ! A49 A(16,21,23) 134.8504 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0002 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.3428 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.3426 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 1.3411 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -155.329 -DE/DX = 0.0 ! ! D7 D(2,1,5,17) 101.7558 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -168.9642 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) 34.3657 -DE/DX = 0.0 ! ! D10 D(3,1,5,17) -68.5494 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 168.9685 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) -34.3732 -DE/DX = 0.0 ! ! D13 D(1,3,7,16) 68.5437 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -1.3367 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) 155.3216 -DE/DX = 0.0 ! ! D16 D(4,3,7,16) -101.7615 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) -156.833 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) 87.8228 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -32.8779 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) 45.454 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) -69.8902 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 169.4091 -DE/DX = 0.0 ! ! D23 D(17,5,9,10) -57.9585 -DE/DX = 0.0 ! ! D24 D(17,5,9,11) -173.3027 -DE/DX = 0.0 ! ! D25 D(17,5,9,12) 65.9966 -DE/DX = 0.0 ! ! D26 D(1,5,17,16) 59.3906 -DE/DX = 0.0 ! ! D27 D(1,5,17,19) -68.4715 -DE/DX = 0.0 ! ! D28 D(1,5,17,20) 170.7101 -DE/DX = 0.0 ! ! D29 D(6,5,17,16) -179.3667 -DE/DX = 0.0 ! ! D30 D(6,5,17,19) 52.7712 -DE/DX = 0.0 ! ! D31 D(6,5,17,20) -68.0472 -DE/DX = 0.0 ! ! D32 D(9,5,17,16) -61.3736 -DE/DX = 0.0 ! ! D33 D(9,5,17,19) 170.7643 -DE/DX = 0.0 ! ! D34 D(9,5,17,20) 49.9459 -DE/DX = 0.0 ! ! D35 D(3,7,12,9) 32.9005 -DE/DX = 0.0 ! ! D36 D(3,7,12,13) -87.7962 -DE/DX = 0.0 ! ! D37 D(3,7,12,14) 156.8572 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.3982 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) 69.9051 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) -45.4415 -DE/DX = 0.0 ! ! D41 D(16,7,12,9) -65.985 -DE/DX = 0.0 ! ! D42 D(16,7,12,13) 173.3183 -DE/DX = 0.0 ! ! D43 D(16,7,12,14) 57.9717 -DE/DX = 0.0 ! ! D44 D(3,7,16,17) -59.3415 -DE/DX = 0.0 ! ! D45 D(3,7,16,18) 68.5212 -DE/DX = 0.0 ! ! D46 D(3,7,16,21) -170.6672 -DE/DX = 0.0 ! ! D47 D(8,7,16,17) 179.4149 -DE/DX = 0.0 ! ! D48 D(8,7,16,18) -52.7225 -DE/DX = 0.0 ! ! D49 D(8,7,16,21) 68.0892 -DE/DX = 0.0 ! ! D50 D(12,7,16,17) 61.4213 -DE/DX = 0.0 ! ! D51 D(12,7,16,18) -170.7161 -DE/DX = 0.0 ! ! D52 D(12,7,16,21) -49.9044 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) -0.0144 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) 119.6371 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) -124.0912 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) 124.0607 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -116.2878 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0161 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) -119.6715 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.02 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 116.2517 -DE/DX = 0.0 ! ! D62 D(21,15,20,17) -0.9272 -DE/DX = 0.0 ! ! D63 D(21,15,20,22) 178.9409 -DE/DX = 0.0 ! ! D64 D(20,15,21,16) 0.9226 -DE/DX = 0.0 ! ! D65 D(20,15,21,23) -178.9451 -DE/DX = 0.0 ! ! D66 D(7,16,17,5) -0.0276 -DE/DX = 0.0 ! ! D67 D(7,16,17,19) 102.6554 -DE/DX = 0.0 ! ! D68 D(7,16,17,20) -106.187 -DE/DX = 0.0 ! ! D69 D(18,16,17,5) -102.7084 -DE/DX = 0.0 ! ! D70 D(18,16,17,19) -0.0254 -DE/DX = 0.0 ! ! D71 D(18,16,17,20) 151.1322 -DE/DX = 0.0 ! ! D72 D(21,16,17,5) 106.1521 -DE/DX = 0.0 ! ! D73 D(21,16,17,19) -151.1649 -DE/DX = 0.0 ! ! D74 D(21,16,17,20) -0.0073 -DE/DX = 0.0 ! ! D75 D(7,16,21,15) 111.1211 -DE/DX = 0.0 ! ! D76 D(7,16,21,23) -69.0464 -DE/DX = 0.0 ! ! D77 D(17,16,21,15) -0.5628 -DE/DX = 0.0 ! ! D78 D(17,16,21,23) 179.2696 -DE/DX = 0.0 ! ! D79 D(18,16,21,15) -153.6342 -DE/DX = 0.0 ! ! D80 D(18,16,21,23) 26.1983 -DE/DX = 0.0 ! ! D81 D(5,17,20,15) -111.0976 -DE/DX = 0.0 ! ! D82 D(5,17,20,22) 69.0695 -DE/DX = 0.0 ! ! D83 D(16,17,20,15) 0.5751 -DE/DX = 0.0 ! ! D84 D(16,17,20,22) -179.2578 -DE/DX = 0.0 ! ! D85 D(19,17,20,15) 153.6605 -DE/DX = 0.0 ! ! D86 D(19,17,20,22) -26.1724 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RAM1|ZDO|C10H10O3|LNW13|30-Oct-201 5|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Ti tle Card Required||0,1|C,-0.0502643699,1.4407724142,5.699173415|H,-1.0 030542403,1.8145307185,5.2974640279|C,0.9633591111,2.332030851,6.05858 14763|H,0.8179784226,3.4157358651,5.9431579417|C,0.2515385062,0.079758 8516,5.6693835421|H,-0.4533626825,-0.6396507466,5.2215942762|C,2.21886 78871,1.8096121691,6.3669587154|H,3.0898611464,2.4759395724,6.47802257 65|C,1.2170118369,-0.4837355782,6.6541354357|H,1.6643711979,-1.4361720 982,6.2589644706|H,0.6312345765,-0.7674965719,7.5731509579|C,2.3214584 701,0.487556553,7.0459326779|H,2.2717655387,0.6757389371,8.1551534431| H,3.3273934924,0.0262549455,6.8491951479|O,3.5271011462,-0.9627545636, 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 30 15:33:48 2015.