Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3812. 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 14-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3. chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- qlodatsOPTFREQ -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.78566 0.87764 1.37627 H -1.18497 0.87665 2.26445 C -3.10487 0.88067 1.37694 H -3.70461 0.88262 2.26576 C -3.67381 2.99636 -0.96179 H -4.04894 3.89186 -0.48266 C -2.11419 2.99262 -0.96215 H -1.7346 3.8859 -0.48234 C -1.20195 0.87481 0.10222 H -0.13626 0.87214 0.19816 C -3.68995 0.88137 0.10352 H -4.75554 0.8842 0.2006 C -1.6514 -0.38221 -0.66555 H -1.19663 -0.39022 -1.63406 H -1.35375 -1.25605 -0.12451 C -3.18378 -0.37005 -0.81806 H -3.43852 -0.32457 -1.8563 H -3.59197 -1.2614 -0.38938 C -1.7415 3.07871 -2.55833 C -3.80346 3.22188 -2.74737 O -0.31197 3.05651 -2.52933 O -5.15818 3.67264 -2.66698 O -2.60069 3.30827 -3.45549 Add virtual bond connecting atoms C11 and C5 Dist= 4.48D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3192 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4014 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,11) 1.4014 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0827 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.5596 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.3682 calculate D2E/DX2 analytically ! ! R9 R(5,20) 1.8044 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0827 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.6414 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.54 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.6345 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.07 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.54 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.07 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.07 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.43 calculate D2E/DX2 analytically ! ! R22 R(19,23) 1.2633 calculate D2E/DX2 analytically ! ! R23 R(20,22) 1.43 calculate D2E/DX2 analytically ! ! R24 R(20,23) 1.3984 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.0421 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.3135 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 114.6444 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 124.0391 calculate D2E/DX2 analytically ! ! A5 A(1,3,11) 114.6475 calculate D2E/DX2 analytically ! ! A6 A(4,3,11) 121.3134 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.3995 calculate D2E/DX2 analytically ! ! A8 A(6,5,11) 122.4961 calculate D2E/DX2 analytically ! ! A9 A(6,5,20) 108.0383 calculate D2E/DX2 analytically ! ! A10 A(7,5,11) 90.2737 calculate D2E/DX2 analytically ! ! A11 A(7,5,20) 94.1245 calculate D2E/DX2 analytically ! ! A12 A(11,5,20) 123.7982 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 110.3962 calculate D2E/DX2 analytically ! ! A14 A(5,7,19) 103.1296 calculate D2E/DX2 analytically ! ! A15 A(8,7,19) 107.9438 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 109.4712 calculate D2E/DX2 analytically ! ! A17 A(1,9,13) 109.4712 calculate D2E/DX2 analytically ! ! A18 A(10,9,13) 109.4713 calculate D2E/DX2 analytically ! ! A19 A(3,11,5) 113.9768 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 109.4712 calculate D2E/DX2 analytically ! ! A21 A(3,11,16) 112.499 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 92.593 calculate D2E/DX2 analytically ! ! A23 A(5,11,16) 115.3422 calculate D2E/DX2 analytically ! ! A24 A(12,11,16) 111.1972 calculate D2E/DX2 analytically ! ! A25 A(9,13,14) 109.4712 calculate D2E/DX2 analytically ! ! A26 A(9,13,15) 109.4712 calculate D2E/DX2 analytically ! ! A27 A(9,13,16) 109.4712 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 109.4712 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 109.4713 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 109.4712 calculate D2E/DX2 analytically ! ! A31 A(11,16,13) 104.9726 calculate D2E/DX2 analytically ! ! A32 A(11,16,17) 116.1565 calculate D2E/DX2 analytically ! ! A33 A(11,16,18) 107.0839 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 109.4712 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 109.4712 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 109.4713 calculate D2E/DX2 analytically ! ! A37 A(7,19,21) 101.9143 calculate D2E/DX2 analytically ! ! A38 A(7,19,23) 123.0759 calculate D2E/DX2 analytically ! ! A39 A(21,19,23) 134.1981 calculate D2E/DX2 analytically ! ! A40 A(5,20,22) 92.971 calculate D2E/DX2 analytically ! ! A41 A(5,20,23) 116.5516 calculate D2E/DX2 analytically ! ! A42 A(22,20,23) 145.4685 calculate D2E/DX2 analytically ! ! A43 A(19,23,20) 102.3648 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0132 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,11) -179.996 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 179.9705 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,11) -0.0388 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) -0.0217 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,13) 119.9783 calculate D2E/DX2 analytically ! ! D7 D(3,1,9,10) -179.9802 calculate D2E/DX2 analytically ! ! D8 D(3,1,9,13) -59.9802 calculate D2E/DX2 analytically ! ! D9 D(1,3,11,5) -77.8726 calculate D2E/DX2 analytically ! ! D10 D(1,3,11,12) -179.9808 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,16) 55.8564 calculate D2E/DX2 analytically ! ! D12 D(4,3,11,5) 102.1185 calculate D2E/DX2 analytically ! ! D13 D(4,3,11,12) 0.0103 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,16) -124.1525 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) 0.0534 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,19) -115.0492 calculate D2E/DX2 analytically ! ! D17 D(11,5,7,8) -125.0442 calculate D2E/DX2 analytically ! ! D18 D(11,5,7,19) 119.8531 calculate D2E/DX2 analytically ! ! D19 D(20,5,7,8) 111.0337 calculate D2E/DX2 analytically ! ! D20 D(20,5,7,19) -4.069 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,3) -51.9135 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,12) 60.7506 calculate D2E/DX2 analytically ! ! D23 D(6,5,11,16) 175.7076 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,3) 62.6888 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,12) 175.3529 calculate D2E/DX2 analytically ! ! D26 D(7,5,11,16) -69.6901 calculate D2E/DX2 analytically ! ! D27 D(20,5,11,3) 157.838 calculate D2E/DX2 analytically ! ! D28 D(20,5,11,12) -89.4979 calculate D2E/DX2 analytically ! ! D29 D(20,5,11,16) 25.4591 calculate D2E/DX2 analytically ! ! D30 D(6,5,20,22) -48.4452 calculate D2E/DX2 analytically ! ! D31 D(6,5,20,23) 113.0177 calculate D2E/DX2 analytically ! ! D32 D(7,5,20,22) -161.4629 calculate D2E/DX2 analytically ! ! D33 D(7,5,20,23) 0.0 calculate D2E/DX2 analytically ! ! D34 D(11,5,20,22) 105.4396 calculate D2E/DX2 analytically ! ! D35 D(11,5,20,23) -93.0975 calculate D2E/DX2 analytically ! ! D36 D(5,7,19,21) -179.2979 calculate D2E/DX2 analytically ! ! D37 D(5,7,19,23) 9.6988 calculate D2E/DX2 analytically ! ! D38 D(8,7,19,21) 63.8495 calculate D2E/DX2 analytically ! ! D39 D(8,7,19,23) -107.1538 calculate D2E/DX2 analytically ! ! D40 D(1,9,13,14) -179.34 calculate D2E/DX2 analytically ! ! D41 D(1,9,13,15) -59.34 calculate D2E/DX2 analytically ! ! D42 D(1,9,13,16) 60.66 calculate D2E/DX2 analytically ! ! D43 D(10,9,13,14) -59.34 calculate D2E/DX2 analytically ! ! D44 D(10,9,13,15) 60.66 calculate D2E/DX2 analytically ! ! D45 D(10,9,13,16) -179.34 calculate D2E/DX2 analytically ! ! D46 D(3,11,16,13) -47.3855 calculate D2E/DX2 analytically ! ! D47 D(3,11,16,17) -168.4336 calculate D2E/DX2 analytically ! ! D48 D(3,11,16,18) 68.9207 calculate D2E/DX2 analytically ! ! D49 D(5,11,16,13) 85.6806 calculate D2E/DX2 analytically ! ! D50 D(5,11,16,17) -35.3675 calculate D2E/DX2 analytically ! ! D51 D(5,11,16,18) -158.0133 calculate D2E/DX2 analytically ! ! D52 D(12,11,16,13) -170.5885 calculate D2E/DX2 analytically ! ! D53 D(12,11,16,17) 68.3634 calculate D2E/DX2 analytically ! ! D54 D(12,11,16,18) -54.2824 calculate D2E/DX2 analytically ! ! D55 D(9,13,16,11) -8.0674 calculate D2E/DX2 analytically ! ! D56 D(9,13,16,17) 117.2813 calculate D2E/DX2 analytically ! ! D57 D(9,13,16,18) -122.7187 calculate D2E/DX2 analytically ! ! D58 D(14,13,16,11) -128.0674 calculate D2E/DX2 analytically ! ! D59 D(14,13,16,17) -2.7187 calculate D2E/DX2 analytically ! ! D60 D(14,13,16,18) 117.2813 calculate D2E/DX2 analytically ! ! D61 D(15,13,16,11) 111.9326 calculate D2E/DX2 analytically ! ! D62 D(15,13,16,17) -122.7187 calculate D2E/DX2 analytically ! ! D63 D(15,13,16,18) -2.7187 calculate D2E/DX2 analytically ! ! D64 D(7,19,23,20) -9.2679 calculate D2E/DX2 analytically ! ! D65 D(21,19,23,20) -176.945 calculate D2E/DX2 analytically ! ! D66 D(5,20,23,19) 5.274 calculate D2E/DX2 analytically ! ! D67 D(22,20,23,19) 151.2122 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 -1.785659 0.877644 1.376272 2 1 0 -1.184968 0.876647 2.264449 3 6 0 -3.104873 0.880665 1.376943 4 1 0 -3.704610 0.882622 2.265759 5 6 0 -3.673810 2.996363 -0.961792 6 1 0 -4.048935 3.891862 -0.482659 7 6 0 -2.114186 2.992620 -0.962153 8 1 0 -1.734596 3.885899 -0.482340 9 6 0 -1.201950 0.874815 0.102224 10 1 0 -0.136263 0.872139 0.198160 11 6 0 -3.689952 0.881374 0.103521 12 1 0 -4.755536 0.884201 0.200598 13 6 0 -1.651401 -0.382215 -0.665546 14 1 0 -1.196628 -0.390224 -1.634059 15 1 0 -1.353749 -1.256049 -0.124514 16 6 0 -3.183782 -0.370046 -0.818063 17 1 0 -3.438525 -0.324565 -1.856301 18 1 0 -3.591966 -1.261402 -0.389379 19 6 0 -1.741504 3.078706 -2.558331 20 6 0 -3.803465 3.221879 -2.747375 21 8 0 -0.311970 3.056506 -2.529335 22 8 0 -5.158179 3.672639 -2.666975 23 8 0 -2.600692 3.308266 -3.455493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072236 0.000000 3 C 1.319218 2.115117 0.000000 4 H 2.115085 2.519649 1.072232 0.000000 5 C 3.677040 4.593055 3.204613 3.858229 0.000000 6 H 4.202803 4.984017 3.662878 4.089974 1.082684 7 C 3.170060 3.968847 3.303511 4.171445 1.559629 8 H 3.536473 4.111269 3.790254 4.522463 2.186710 9 C 1.401400 2.162292 2.290428 3.308210 3.426834 10 H 2.026940 2.317186 3.194096 4.124097 4.286264 11 C 2.290467 3.308259 1.401400 2.162288 2.368192 12 H 3.194122 4.124135 2.026940 2.317183 2.642444 13 C 2.402976 3.222912 2.806993 3.795791 3.948758 14 H 3.319118 4.099203 3.784534 4.808190 4.249394 15 H 2.644155 3.206872 3.144259 3.976666 4.915967 16 C 2.885582 3.879611 2.527560 3.369036 3.404923 17 H 3.824500 4.847887 3.466666 4.303427 3.447329 18 H 3.309953 4.172253 2.818795 3.414570 4.296850 19 C 4.508627 5.330853 4.709197 5.652293 2.507892 20 C 5.154749 6.121684 4.793674 5.532938 1.804432 21 O 4.708817 5.338002 5.271963 6.263282 3.709821 22 O 5.961018 6.922638 5.325829 5.850549 2.359736 23 O 5.469749 6.374542 5.431379 6.311506 2.732657 6 7 8 9 10 6 H 0.000000 7 C 2.186734 0.000000 8 H 2.314347 1.082708 0.000000 9 C 4.189271 2.539719 3.113207 0.000000 10 H 4.989113 3.123291 3.478578 1.070000 0.000000 11 C 3.087963 2.841841 3.632331 2.488011 3.554962 12 H 3.164199 3.574095 4.313082 3.554960 4.619289 13 C 4.904014 3.419306 4.272854 1.540000 2.148263 14 H 5.272347 3.568895 4.461065 2.148263 2.464744 15 H 5.821795 4.396715 5.168435 2.148263 2.472969 16 C 4.361749 3.531618 4.508428 2.514809 3.444286 17 H 4.476355 3.681996 4.745435 3.205714 4.069134 18 H 5.174327 4.539671 5.472950 3.243035 4.103545 19 C 3.208407 1.641368 2.227408 3.496686 3.878657 20 C 2.374463 2.468449 3.138714 4.516283 5.257930 21 O 4.341844 2.389168 2.627155 3.532272 3.498795 22 O 2.459618 3.554538 4.066821 5.581043 6.424286 23 O 3.357936 2.559896 3.150147 4.531613 5.035605 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 2.518692 3.462610 0.000000 14 H 3.294360 4.201898 1.070000 0.000000 15 H 3.174654 4.032186 1.070000 1.747303 0.000000 16 C 1.634496 2.254155 1.540000 2.148263 2.148263 17 H 2.314823 2.725154 2.148263 2.253842 2.865840 18 H 2.200918 2.511091 2.148263 2.836516 2.253841 19 C 3.963606 4.638096 3.945722 3.631067 4.986374 20 C 3.690319 3.880944 4.685604 4.591553 5.738672 21 O 4.803529 5.649488 4.134318 3.669344 5.046444 22 O 4.197916 4.020011 5.722329 5.767813 6.725308 23 O 4.443295 4.887376 4.722775 4.355209 5.786473 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070000 1.747303 0.000000 19 C 4.123420 3.867167 5.192793 0.000000 20 C 4.124097 3.674842 5.069979 2.075553 0.000000 21 O 4.787172 4.654027 5.829418 1.430000 3.502203 22 O 4.864158 4.426291 5.655549 3.469615 1.430000 23 O 4.563553 4.056704 5.591561 1.263251 1.398412 21 22 23 21 O 0.000000 22 O 4.887157 0.000000 23 O 2.481814 2.700976 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.606989 0.221823 -1.016868 2 1 0 -3.347426 0.608591 -1.689069 3 6 0 -2.365512 -1.063596 -0.844466 4 1 0 -2.886095 -1.846504 -1.359956 5 6 0 0.837783 -1.037648 -0.756285 6 1 0 1.175170 -1.485809 -1.682313 7 6 0 0.551876 0.481921 -0.960269 8 1 0 0.750025 0.768889 -1.985278 9 6 0 -1.810607 1.075177 -0.241314 10 1 0 -2.074328 2.091998 -0.444850 11 6 0 -1.354623 -1.349072 0.083181 12 1 0 -1.227840 -2.408919 0.157679 13 6 0 -2.039130 0.774576 1.251675 14 1 0 -1.439726 1.433886 1.844066 15 1 0 -3.071910 0.919874 1.490746 16 6 0 -1.643915 -0.684056 1.547982 17 1 0 -0.829593 -0.699011 2.241924 18 1 0 -2.480504 -1.201849 1.968588 19 6 0 1.675815 1.204072 -0.006673 20 6 0 2.282402 -0.758814 0.288369 21 8 0 1.380166 2.589827 -0.199485 22 8 0 2.778383 -2.084437 0.084343 23 8 0 2.625155 0.573679 0.538450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1850889 0.6092071 0.4973620 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 754.3990092083 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.151419515 A.U. after 19 cycles NFock= 19 Conv=0.86D-08 -V/T= 2.0045 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 9.91D-02 8.33D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 8.90D-03 2.74D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.28D-04 2.68D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.45D-06 2.94D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.68D-08 2.42D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-10 1.59D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.48D-13 1.02D-07. 16 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.10D-15 6.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 476 with 72 vectors. 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) (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) (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) (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 -- -20.63396 -20.48758 -20.43709 -11.40561 -11.37253 Alpha occ. eigenvalues -- -11.25744 -11.24908 -11.24578 -11.22357 -11.20636 Alpha occ. eigenvalues -- -11.20376 -11.19373 -11.19247 -1.59278 -1.30201 Alpha occ. eigenvalues -- -1.26220 -1.18824 -1.05316 -1.04942 -1.02633 Alpha occ. eigenvalues -- -0.95617 -0.86576 -0.85130 -0.82486 -0.79701 Alpha occ. eigenvalues -- -0.73577 -0.71879 -0.69328 -0.66554 -0.65925 Alpha occ. eigenvalues -- -0.62376 -0.60773 -0.59780 -0.58765 -0.57505 Alpha occ. eigenvalues -- -0.54090 -0.53236 -0.50693 -0.50081 -0.48357 Alpha occ. eigenvalues -- -0.47018 -0.46352 -0.42233 -0.41260 -0.39536 Alpha occ. eigenvalues -- -0.34540 -0.30819 Alpha virt. eigenvalues -- 0.03701 0.05401 0.08305 0.15049 0.22038 Alpha virt. eigenvalues -- 0.23477 0.23970 0.24934 0.26567 0.28662 Alpha virt. eigenvalues -- 0.29239 0.31627 0.32725 0.34228 0.34996 Alpha virt. eigenvalues -- 0.36953 0.38015 0.38472 0.40323 0.41750 Alpha virt. eigenvalues -- 0.43269 0.44879 0.46752 0.48878 0.54566 Alpha virt. eigenvalues -- 0.59229 0.64176 0.66236 0.81454 0.86591 Alpha virt. eigenvalues -- 0.89465 0.90504 0.91651 0.93018 0.95609 Alpha virt. eigenvalues -- 0.98444 0.99757 1.00364 1.01843 1.02051 Alpha virt. eigenvalues -- 1.02819 1.04441 1.05080 1.05173 1.08610 Alpha virt. eigenvalues -- 1.10346 1.11305 1.12005 1.16713 1.20495 Alpha virt. eigenvalues -- 1.22283 1.23590 1.25318 1.27711 1.29539 Alpha virt. eigenvalues -- 1.30771 1.31901 1.34095 1.35077 1.36118 Alpha virt. eigenvalues -- 1.36711 1.37866 1.38764 1.42070 1.48123 Alpha virt. eigenvalues -- 1.51037 1.54023 1.59216 1.70181 1.73758 Alpha virt. eigenvalues -- 1.78467 1.79958 1.87043 1.90477 1.93616 Alpha virt. eigenvalues -- 1.95836 1.97358 2.00089 2.02075 2.02412 Alpha virt. eigenvalues -- 2.09739 2.18118 2.23475 2.26771 2.34866 Alpha virt. eigenvalues -- 2.58833 2.84103 3.23343 3.55726 3.62851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.467921 0.401166 0.360710 -0.036484 -0.003880 0.000047 2 H 0.401166 0.404668 -0.036712 -0.001151 -0.000029 0.000002 3 C 0.360710 -0.036712 5.465356 0.405942 -0.003601 -0.000309 4 H -0.036484 -0.001151 0.405942 0.403695 0.000570 -0.000008 5 C -0.003880 -0.000029 -0.003601 0.000570 5.568819 0.366419 6 H 0.000047 0.000002 -0.000309 -0.000008 0.366419 0.434403 7 C -0.006177 0.000570 -0.017811 -0.000072 0.162412 -0.048930 8 H -0.000768 -0.000018 0.000193 0.000005 -0.053184 0.000073 9 C 0.351987 -0.028949 -0.145601 0.002359 -0.008004 0.000372 10 H -0.063586 -0.005398 0.007471 -0.000051 0.000027 -0.000002 11 C -0.139427 0.002653 0.373519 -0.029552 0.159758 -0.002930 12 H 0.007529 -0.000040 -0.062767 -0.005688 -0.013075 0.000074 13 C -0.139146 0.003274 -0.002977 -0.000173 -0.000918 0.000000 14 H 0.005812 -0.000035 0.000007 0.000003 0.000122 0.000000 15 H -0.006876 0.000108 0.001170 -0.000017 -0.000017 0.000000 16 C 0.000864 -0.000184 -0.101544 0.002391 -0.003728 -0.000001 17 H 0.000014 0.000002 0.002853 -0.000016 -0.000084 0.000011 18 H 0.000562 0.000006 0.000051 -0.000059 0.000361 -0.000001 19 C -0.000012 0.000000 0.000058 0.000000 -0.091954 0.005146 20 C 0.000010 0.000000 0.000027 0.000000 0.293379 -0.029388 21 O 0.000029 0.000000 0.000000 0.000000 0.002609 -0.000027 22 O 0.000000 0.000000 0.000000 0.000000 -0.060461 -0.000359 23 O 0.000000 0.000000 0.000000 0.000000 -0.032871 0.000460 7 8 9 10 11 12 1 C -0.006177 -0.000768 0.351987 -0.063586 -0.139427 0.007529 2 H 0.000570 -0.000018 -0.028949 -0.005398 0.002653 -0.000040 3 C -0.017811 0.000193 -0.145601 0.007471 0.373519 -0.062767 4 H -0.000072 0.000005 0.002359 -0.000051 -0.029552 -0.005688 5 C 0.162412 -0.053184 -0.008004 0.000027 0.159758 -0.013075 6 H -0.048930 0.000073 0.000372 -0.000002 -0.002930 0.000074 7 C 5.605606 0.367631 0.172946 -0.003063 -0.027396 0.000659 8 H 0.367631 0.455606 -0.002681 0.000095 0.001448 -0.000015 9 C 0.172946 -0.002681 5.389549 0.401735 -0.060864 0.000610 10 H -0.003063 0.000095 0.401735 0.466412 0.000054 -0.000001 11 C -0.027396 0.001448 -0.060864 0.000054 5.319105 0.393180 12 H 0.000659 -0.000015 0.000610 -0.000001 0.393180 0.463844 13 C -0.002797 -0.000047 0.285938 -0.045855 -0.074123 0.003092 14 H -0.000579 0.000008 -0.040464 -0.002339 0.002881 -0.000050 15 H 0.000428 -0.000001 -0.048143 0.000052 0.004417 -0.000033 16 C -0.005303 0.000004 -0.074431 0.003667 0.296531 -0.035473 17 H 0.000705 0.000000 0.002666 -0.000053 -0.024412 -0.000514 18 H 0.000039 0.000000 0.003600 -0.000072 -0.038383 -0.000757 19 C 0.271615 -0.039875 -0.002706 0.000015 0.001594 -0.000019 20 C -0.103990 0.006979 0.000501 -0.000001 -0.002167 0.000042 21 O -0.063256 -0.000877 -0.000412 0.000157 -0.000005 0.000000 22 O 0.003235 -0.000057 -0.000001 0.000000 -0.000013 0.000018 23 O -0.051422 0.000807 0.000021 0.000000 0.000031 0.000000 13 14 15 16 17 18 1 C -0.139146 0.005812 -0.006876 0.000864 0.000014 0.000562 2 H 0.003274 -0.000035 0.000108 -0.000184 0.000002 0.000006 3 C -0.002977 0.000007 0.001170 -0.101544 0.002853 0.000051 4 H -0.000173 0.000003 -0.000017 0.002391 -0.000016 -0.000059 5 C -0.000918 0.000122 -0.000017 -0.003728 -0.000084 0.000361 6 H 0.000000 0.000000 0.000000 -0.000001 0.000011 -0.000001 7 C -0.002797 -0.000579 0.000428 -0.005303 0.000705 0.000039 8 H -0.000047 0.000008 -0.000001 0.000004 0.000000 0.000000 9 C 0.285938 -0.040464 -0.048143 -0.074431 0.002666 0.003600 10 H -0.045855 -0.002339 0.000052 0.003667 -0.000053 -0.000072 11 C -0.074123 0.002881 0.004417 0.296531 -0.024412 -0.038383 12 H 0.003092 -0.000050 -0.000033 -0.035473 -0.000514 -0.000757 13 C 5.564091 0.385026 0.390247 0.179103 -0.041150 -0.045837 14 H 0.385026 0.458815 -0.022993 -0.038405 -0.003128 0.001921 15 H 0.390247 -0.022993 0.488693 -0.048104 0.002564 -0.004574 16 C 0.179103 -0.038405 -0.048104 5.488406 0.381953 0.382477 17 H -0.041150 -0.003128 0.002564 0.381953 0.456344 -0.021747 18 H -0.045837 0.001921 -0.004574 0.382477 -0.021747 0.473242 19 C -0.000342 0.000568 -0.000001 0.000136 -0.000052 0.000001 20 C -0.000007 -0.000021 0.000000 -0.000032 0.000440 0.000001 21 O -0.000104 0.000216 -0.000001 0.000003 -0.000002 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000000 23 O 0.000000 -0.000005 0.000000 -0.000007 -0.000009 0.000000 19 20 21 22 23 1 C -0.000012 0.000010 0.000029 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000058 0.000027 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C -0.091954 0.293379 0.002609 -0.060461 -0.032871 6 H 0.005146 -0.029388 -0.000027 -0.000359 0.000460 7 C 0.271615 -0.103990 -0.063256 0.003235 -0.051422 8 H -0.039875 0.006979 -0.000877 -0.000057 0.000807 9 C -0.002706 0.000501 -0.000412 -0.000001 0.000021 10 H 0.000015 -0.000001 0.000157 0.000000 0.000000 11 C 0.001594 -0.002167 -0.000005 -0.000013 0.000031 12 H -0.000019 0.000042 0.000000 0.000018 0.000000 13 C -0.000342 -0.000007 -0.000104 0.000000 0.000000 14 H 0.000568 -0.000021 0.000216 0.000000 -0.000005 15 H -0.000001 0.000000 -0.000001 0.000000 0.000000 16 C 0.000136 -0.000032 0.000003 0.000000 -0.000007 17 H -0.000052 0.000440 -0.000002 -0.000004 -0.000009 18 H 0.000001 0.000001 0.000000 0.000000 0.000000 19 C 4.816104 -0.166266 0.383404 -0.001279 0.103500 20 C -0.166266 4.915080 0.000078 0.313794 0.152766 21 O 0.383404 0.000078 8.229507 0.000000 -0.018168 22 O -0.001279 0.313794 0.000000 8.226276 -0.007327 23 O 0.103500 0.152766 -0.018168 -0.007327 8.495399 Mulliken charges: 1 1 C -0.200295 2 H 0.260067 3 C -0.246037 4 H 0.258305 5 C -0.282669 6 H 0.274946 7 C -0.255050 8 H 0.264673 9 C -0.200028 10 H 0.240735 11 C -0.155900 12 H 0.249382 13 C -0.457296 14 H 0.252641 15 H 0.243081 16 C -0.428326 17 H 0.243616 18 H 0.249166 19 C 0.720364 20 C 0.618774 21 O -0.533151 22 O -0.473823 23 O -0.643175 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059773 3 C 0.012269 5 C -0.007723 7 C 0.009623 9 C 0.040707 11 C 0.093482 13 C 0.038426 16 C 0.064456 19 C 0.720364 20 C 0.618774 21 O -0.533151 22 O -0.473823 23 O -0.643175 APT charges: 1 1 C -0.704855 2 H 0.836131 3 C -0.736636 4 H 0.811061 5 C -0.502098 6 H 0.601358 7 C -0.539618 8 H 0.576156 9 C -0.644240 10 H 0.640395 11 C -0.614154 12 H 0.568370 13 C -1.020986 14 H 0.367134 15 H 0.656034 16 C -0.876853 17 H 0.364346 18 H 0.663852 19 C 0.368371 20 C 0.213118 21 O -0.382092 22 O -0.260244 23 O -0.384550 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.131276 3 C 0.074426 5 C 0.099260 7 C 0.036538 9 C -0.003845 11 C -0.045784 13 C 0.002182 16 C 0.151345 19 C 0.368371 20 C 0.213118 21 O -0.382092 22 O -0.260244 23 O -0.384550 Electronic spatial extent (au): = 2375.2209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9285 Y= -1.7616 Z= -0.4325 Tot= 6.1998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.2383 YY= -94.0164 ZZ= -69.8927 XY= 1.8879 XZ= -1.6922 YZ= 1.5814 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8108 YY= -13.9672 ZZ= 10.1564 XY= 1.8879 XZ= -1.6922 YZ= 1.5814 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.8137 YYY= -19.0095 ZZZ= 0.9636 XYY= -41.8771 XXY= 17.2061 XXZ= -11.5654 XZZ= 4.6706 YZZ= -0.4999 YYZ= -0.6631 XYZ= 1.9491 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1879.6873 YYYY= -921.2149 ZZZZ= -397.3512 XXXY= 44.7622 XXXZ= 15.1034 YYYX= -1.4137 YYYZ= 14.0846 ZZZX= -3.2334 ZZZY= -0.7778 XXYY= -504.5885 XXZZ= -343.5045 YYZZ= -194.6964 XXYZ= -0.3816 YYXZ= 4.8274 ZZXY= -3.1932 N-N= 7.543990092083D+02 E-N=-2.924075408175D+03 KE= 6.024245427867D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 140.672 -15.790 131.899 4.412 2.062 75.258 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 0.020275068 0.013596887 0.015166231 2 1 -0.000184949 0.007502244 0.000415152 3 6 -0.021495190 0.010767420 0.010668746 4 1 -0.000958322 0.007782978 -0.001764657 5 6 0.135736089 -0.051378531 -0.043466217 6 1 -0.019865567 -0.018389524 -0.000505660 7 6 -0.068811272 -0.008458770 -0.042559119 8 1 0.020686970 -0.018144716 0.004629687 9 6 0.039800474 -0.001083105 -0.006486589 10 1 0.008818850 0.015874471 -0.015793185 11 6 -0.087010109 -0.025630067 -0.031756978 12 1 -0.006646975 -0.000463920 -0.010592058 13 6 -0.008636535 0.023645757 -0.025513186 14 1 0.006583286 -0.002961653 -0.006441927 15 1 0.009099003 -0.003369794 0.006066911 16 6 0.012266674 0.048021198 0.014509729 17 1 -0.010252877 0.008328055 -0.003661108 18 1 -0.010891792 -0.001224794 0.005552027 19 6 0.323542888 -0.021909753 0.167972564 20 6 -0.235322016 0.050715785 0.139808303 21 8 -0.180761370 0.005757313 -0.053532384 22 8 0.167354499 -0.041045166 -0.085647581 23 8 -0.093326826 0.002067684 -0.037068701 ------------------------------------------------------------------- Cartesian Forces: Max 0.323542888 RMS 0.070443249 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.181877275 RMS 0.036890199 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 --- -0.39573 -0.02705 -0.00287 0.00203 0.00312 Eigenvalues --- 0.00751 0.00797 0.01353 0.01658 0.01868 Eigenvalues --- 0.02063 0.02300 0.02576 0.02964 0.03220 Eigenvalues --- 0.04071 0.04504 0.04560 0.04727 0.04904 Eigenvalues --- 0.05168 0.05420 0.05640 0.05904 0.06542 Eigenvalues --- 0.07279 0.07635 0.08298 0.08456 0.09239 Eigenvalues --- 0.09851 0.10736 0.12054 0.12970 0.13446 Eigenvalues --- 0.14296 0.14447 0.15890 0.17947 0.20055 Eigenvalues --- 0.21930 0.22841 0.25410 0.27635 0.29025 Eigenvalues --- 0.30406 0.34216 0.35435 0.37791 0.38126 Eigenvalues --- 0.39215 0.39714 0.39963 0.40100 0.40189 Eigenvalues --- 0.40506 0.40642 0.40677 0.40973 0.44421 Eigenvalues --- 0.46541 0.66983 0.71649 Eigenvectors required to have negative eigenvalues: R8 D49 D9 R7 D12 1 -0.46562 -0.26580 0.25873 0.23959 0.21671 A22 A10 D51 R3 D50 1 0.20519 -0.20211 -0.17965 0.15666 -0.15520 RFO step: Lambda0=6.548561836D-02 Lambda=-3.44698769D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.262 Iteration 1 RMS(Cart)= 0.03191607 RMS(Int)= 0.00102761 Iteration 2 RMS(Cart)= 0.00133045 RMS(Int)= 0.00027467 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00027466 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02623 0.00023 0.00000 0.00030 0.00030 2.02653 R2 2.49296 0.04708 0.00000 0.03444 0.03447 2.52743 R3 2.64826 0.03634 0.00000 -0.01615 -0.01622 2.63204 R4 2.02623 -0.00091 0.00000 0.00001 0.00001 2.02624 R5 2.64826 0.00746 0.00000 -0.02242 -0.02232 2.62594 R6 2.04598 -0.00855 0.00000 -0.00145 -0.00145 2.04452 R7 2.94727 -0.00312 0.00000 -0.06140 -0.06129 2.88598 R8 4.47523 -0.11200 0.00000 0.16965 0.16965 4.64488 R9 3.40988 -0.05690 0.00000 -0.04399 -0.04416 3.36572 R10 2.04602 -0.00567 0.00000 -0.00249 -0.00249 2.04354 R11 3.10174 -0.05773 0.00000 -0.03008 -0.02984 3.07189 R12 2.02201 0.00733 0.00000 0.00301 0.00301 2.02501 R13 2.91018 0.01363 0.00000 0.00097 0.00089 2.91107 R14 2.02201 0.00566 0.00000 0.00088 0.00088 2.02289 R15 3.08875 -0.05139 0.00000 -0.02036 -0.02029 3.06846 R16 2.02201 0.00865 0.00000 0.00286 0.00286 2.02486 R17 2.02201 0.00835 0.00000 0.00236 0.00236 2.02436 R18 2.91018 0.02625 0.00000 0.01063 0.01060 2.92077 R19 2.02201 0.00635 0.00000 0.00244 0.00244 2.02445 R20 2.02201 0.00740 0.00000 0.00242 0.00242 2.02442 R21 2.70231 -0.18188 0.00000 -0.11531 -0.11531 2.58700 R22 2.38720 0.10089 0.00000 0.02568 0.02569 2.41289 R23 2.70231 -0.17630 0.00000 -0.13928 -0.13928 2.56303 R24 2.64262 -0.00073 0.00000 -0.00593 -0.00612 2.63650 A1 2.16494 0.00174 0.00000 -0.00805 -0.00797 2.15698 A2 2.11732 0.00258 0.00000 -0.00018 -0.00009 2.11723 A3 2.00092 -0.00431 0.00000 0.00823 0.00806 2.00898 A4 2.16489 0.01318 0.00000 -0.00745 -0.00746 2.15743 A5 2.00098 -0.02273 0.00000 0.00669 0.00665 2.00763 A6 2.11732 0.00955 0.00000 0.00076 0.00075 2.11806 A7 1.92683 0.01469 0.00000 -0.00264 -0.00243 1.92441 A8 2.13796 0.01058 0.00000 -0.00983 -0.00985 2.12811 A9 1.88562 -0.00690 0.00000 0.00550 0.00541 1.89103 A10 1.57557 -0.05490 0.00000 -0.00662 -0.00699 1.56859 A11 1.64278 0.04938 0.00000 0.01230 0.01231 1.65510 A12 2.16069 -0.00488 0.00000 0.00381 0.00394 2.16463 A13 1.92678 0.00632 0.00000 0.01409 0.01394 1.94071 A14 1.79995 0.00792 0.00000 0.02051 0.02065 1.82060 A15 1.88397 -0.00127 0.00000 0.00514 0.00479 1.88877 A16 1.91063 0.00647 0.00000 0.00702 0.00699 1.91762 A17 1.91063 0.01407 0.00000 0.01579 0.01529 1.92593 A18 1.91063 0.00904 0.00000 0.00638 0.00628 1.91691 A19 1.98927 -0.04123 0.00000 -0.01745 -0.01752 1.97175 A20 1.91063 -0.00417 0.00000 0.01682 0.01641 1.92704 A21 1.96348 0.05436 0.00000 0.01818 0.01745 1.98093 A22 1.61605 0.04888 0.00000 -0.00192 -0.00154 1.61452 A23 2.01310 -0.05359 0.00000 -0.03109 -0.03109 1.98201 A24 1.94076 -0.00522 0.00000 0.01630 0.01586 1.95662 A25 1.91063 -0.00695 0.00000 -0.00068 -0.00063 1.91000 A26 1.91063 0.00326 0.00000 -0.00164 -0.00161 1.90902 A27 1.91063 -0.00174 0.00000 0.00258 0.00241 1.91304 A28 1.91063 -0.00233 0.00000 -0.00066 -0.00067 1.90996 A29 1.91063 0.00078 0.00000 0.00435 0.00444 1.91507 A30 1.91063 0.00698 0.00000 -0.00395 -0.00395 1.90668 A31 1.83212 -0.00403 0.00000 0.01407 0.01405 1.84617 A32 2.02731 0.00338 0.00000 -0.00671 -0.00680 2.02051 A33 1.86897 -0.01193 0.00000 -0.00803 -0.00801 1.86096 A34 1.91063 -0.01196 0.00000 0.00314 0.00319 1.91382 A35 1.91063 0.02599 0.00000 -0.00427 -0.00424 1.90639 A36 1.91063 0.00060 0.00000 0.00183 0.00179 1.91242 A37 1.77874 0.09707 0.00000 0.05836 0.05834 1.83708 A38 2.14808 -0.06235 0.00000 -0.03400 -0.03396 2.11412 A39 2.34220 -0.03282 0.00000 -0.02284 -0.02289 2.31930 A40 1.62265 0.11338 0.00000 0.07615 0.07686 1.69951 A41 2.03421 -0.05345 0.00000 -0.01109 -0.01110 2.02311 A42 2.53890 -0.05903 0.00000 -0.05714 -0.05779 2.48112 A43 1.78660 0.05925 0.00000 0.01215 0.01185 1.79845 D1 0.00023 0.01319 0.00000 0.00690 0.00686 0.00709 D2 -3.14152 0.00358 0.00000 -0.00476 -0.00480 3.13686 D3 3.14108 0.02608 0.00000 0.00905 0.00898 -3.13313 D4 -0.00068 0.01647 0.00000 -0.00261 -0.00268 -0.00336 D5 -0.00038 0.00332 0.00000 0.01203 0.01198 0.01160 D6 2.09402 0.02696 0.00000 0.03382 0.03379 2.12781 D7 -3.14125 -0.00918 0.00000 0.00995 0.00992 -3.13133 D8 -1.04685 0.01447 0.00000 0.03174 0.03173 -1.01512 D9 -1.35913 0.05249 0.00000 0.01628 0.01640 -1.34273 D10 -3.14126 0.01558 0.00000 0.01760 0.01779 -3.12347 D11 0.97488 -0.01309 0.00000 -0.02881 -0.02901 0.94587 D12 1.78230 0.04317 0.00000 0.00497 0.00503 1.78733 D13 0.00018 0.00626 0.00000 0.00630 0.00641 0.00659 D14 -2.16687 -0.02241 0.00000 -0.04012 -0.04039 -2.20726 D15 0.00093 -0.00573 0.00000 0.00143 0.00152 0.00246 D16 -2.00799 -0.01112 0.00000 -0.02123 -0.02152 -2.02951 D17 -2.18243 0.00384 0.00000 0.01598 0.01611 -2.16633 D18 2.09183 -0.00155 0.00000 -0.00668 -0.00694 2.08489 D19 1.93790 0.01101 0.00000 0.01208 0.01214 1.95005 D20 -0.07102 0.00562 0.00000 -0.01058 -0.01090 -0.08192 D21 -0.90606 -0.00343 0.00000 -0.00846 -0.00825 -0.91431 D22 1.06030 0.00670 0.00000 0.00530 0.00520 1.06550 D23 3.06668 0.01283 0.00000 0.01442 0.01413 3.08081 D24 1.09413 -0.02091 0.00000 -0.01926 -0.01885 1.07527 D25 3.06049 -0.01078 0.00000 -0.00550 -0.00540 3.05509 D26 -1.21632 -0.00465 0.00000 0.00362 0.00353 -1.21279 D27 2.75479 0.00136 0.00000 -0.00864 -0.00846 2.74634 D28 -1.56203 0.01150 0.00000 0.00512 0.00500 -1.55703 D29 0.44435 0.01762 0.00000 0.01424 0.01393 0.45828 D30 -0.84553 0.03181 0.00000 0.01629 0.01549 -0.83004 D31 1.97253 0.02137 0.00000 0.01538 0.01576 1.98829 D32 -2.81806 -0.00145 0.00000 0.01321 0.01207 -2.80599 D33 0.00000 -0.01190 0.00000 0.01230 0.01234 0.01234 D34 1.84027 0.03211 0.00000 0.01250 0.01173 1.85200 D35 -1.62486 0.02167 0.00000 0.01159 0.01200 -1.61286 D36 -3.12934 -0.00675 0.00000 0.01077 0.01102 -3.11832 D37 0.16928 -0.01627 0.00000 0.00340 0.00374 0.17301 D38 1.11438 -0.01719 0.00000 -0.01726 -0.01731 1.09708 D39 -1.87019 -0.02671 0.00000 -0.02463 -0.02459 -1.89478 D40 -3.13007 -0.01043 0.00000 -0.01823 -0.01830 3.13481 D41 -1.03568 -0.01554 0.00000 -0.02046 -0.02049 -1.05617 D42 1.05872 -0.00606 0.00000 -0.02472 -0.02484 1.03387 D43 -1.03568 0.01165 0.00000 0.00394 0.00394 -1.03174 D44 1.05872 0.00653 0.00000 0.00172 0.00175 1.06046 D45 -3.13007 0.01601 0.00000 -0.00255 -0.00260 -3.13267 D46 -0.82703 0.00301 0.00000 0.02981 0.03005 -0.79699 D47 -2.93972 0.01910 0.00000 0.01959 0.01983 -2.91989 D48 1.20289 0.02532 0.00000 0.02802 0.02821 1.23110 D49 1.49541 -0.05658 0.00000 -0.00889 -0.00887 1.48654 D50 -0.61728 -0.04049 0.00000 -0.01911 -0.01909 -0.63637 D51 -2.75785 -0.03427 0.00000 -0.01068 -0.01071 -2.76856 D52 -2.97733 -0.02756 0.00000 -0.01775 -0.01790 -2.99523 D53 1.19317 -0.01147 0.00000 -0.02797 -0.02811 1.16505 D54 -0.94741 -0.00525 0.00000 -0.01954 -0.01973 -0.96714 D55 -0.14080 -0.01153 0.00000 -0.00618 -0.00614 -0.14694 D56 2.04694 -0.01688 0.00000 -0.00371 -0.00364 2.04330 D57 -2.14185 -0.00755 0.00000 -0.00216 -0.00210 -2.14395 D58 -2.23520 -0.00242 0.00000 -0.00959 -0.00959 -2.24479 D59 -0.04745 -0.00778 0.00000 -0.00712 -0.00709 -0.05454 D60 2.04694 0.00155 0.00000 -0.00556 -0.00556 2.04139 D61 1.95359 -0.00433 0.00000 -0.00903 -0.00906 1.94453 D62 -2.14185 -0.00968 0.00000 -0.00656 -0.00656 -2.14840 D63 -0.04745 -0.00035 0.00000 -0.00501 -0.00502 -0.05247 D64 -0.16176 0.00256 0.00000 0.00535 0.00515 -0.15661 D65 -3.08827 -0.02203 0.00000 -0.01236 -0.01221 -3.10049 D66 0.09205 0.00789 0.00000 -0.00879 -0.00872 0.08333 D67 2.63915 0.04881 0.00000 0.04819 0.04650 2.68565 Item Value Threshold Converged? Maximum Force 0.181877 0.000450 NO RMS Force 0.036890 0.000300 NO Maximum Displacement 0.185387 0.001800 NO RMS Displacement 0.031614 0.001200 NO Predicted change in Energy=-7.731258D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769637 0.874336 1.378424 2 1 0 -1.169256 0.896574 2.266724 3 6 0 -3.106982 0.860728 1.389453 4 1 0 -3.693350 0.877217 2.287004 5 6 0 -3.678774 3.028013 -0.980071 6 1 0 -4.049340 3.921503 -0.495410 7 6 0 -2.151716 3.013203 -0.965758 8 1 0 -1.756790 3.892174 -0.474990 9 6 0 -1.188909 0.859204 0.112542 10 1 0 -0.121030 0.861361 0.201637 11 6 0 -3.705036 0.837869 0.135355 12 1 0 -4.771278 0.846350 0.230000 13 6 0 -1.645413 -0.385851 -0.671350 14 1 0 -1.196017 -0.379339 -1.644047 15 1 0 -1.342607 -1.268218 -0.144750 16 6 0 -3.184950 -0.377186 -0.807911 17 1 0 -3.454533 -0.311638 -1.842657 18 1 0 -3.581271 -1.280610 -0.390310 19 6 0 -1.734477 3.076978 -2.535578 20 6 0 -3.810077 3.250545 -2.742292 21 8 0 -0.366215 3.033973 -2.546694 22 8 0 -5.085703 3.710760 -2.765077 23 8 0 -2.603841 3.312404 -3.440631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072394 0.000000 3 C 1.337460 2.127363 0.000000 4 H 2.127486 2.524250 1.072239 0.000000 5 C 3.720971 4.624110 3.261704 3.911511 0.000000 6 H 4.241878 5.007442 3.716059 4.139594 1.081915 7 C 3.196236 3.986764 3.330570 4.185634 1.527197 8 H 3.541561 4.103147 3.806420 4.524251 2.167003 9 C 1.392814 2.154596 2.304237 3.316751 3.478069 10 H 2.025563 2.316162 3.213537 4.136482 4.329937 11 C 2.300504 3.313059 1.389587 2.152041 2.457966 12 H 3.213955 4.138276 2.028403 2.322531 2.723506 13 C 2.409373 3.240929 2.817278 3.813299 3.985516 14 H 3.322059 4.113733 3.793637 4.823771 4.267903 15 H 2.663260 3.245240 3.162153 4.005286 4.961153 16 C 2.889547 3.890870 2.523276 3.377943 3.445123 17 H 3.823712 4.854820 3.455686 4.304011 3.456530 18 H 3.324790 4.197354 2.824507 3.440464 4.349892 19 C 4.491356 5.304314 4.711837 5.650968 2.490440 20 C 5.175912 6.132321 4.824612 5.562385 1.781063 21 O 4.694696 5.327508 5.265743 6.251884 3.664340 22 O 6.017491 6.969737 5.412776 5.957445 2.373151 23 O 5.464738 6.361460 5.439998 6.318463 2.700132 6 7 8 9 10 6 H 0.000000 7 C 2.155740 0.000000 8 H 2.292828 1.081392 0.000000 9 C 4.234306 2.594116 3.141113 0.000000 10 H 5.028118 3.180710 3.509895 1.071592 0.000000 11 C 3.166262 2.890905 3.673822 2.516321 3.584696 12 H 3.240985 3.603775 4.342947 3.584317 4.650359 13 C 4.935902 3.449143 4.283977 1.540469 2.154388 14 H 5.287539 3.589258 4.463965 2.149336 2.470118 15 H 5.863666 4.433878 5.187509 2.148429 2.479384 16 C 4.395856 3.547847 4.514190 2.521919 3.455545 17 H 4.482003 3.677071 4.735491 3.213522 4.082561 18 H 5.224186 4.561973 5.485763 3.248855 4.112385 19 C 3.199078 1.625574 2.216093 3.496957 3.873566 20 C 2.357097 2.441837 3.125433 4.554021 5.289989 21 O 4.308234 2.384911 2.638591 3.532418 3.511933 22 O 2.503967 3.511755 4.044635 5.621127 6.447360 23 O 3.336883 2.533562 3.138256 4.543706 5.043618 11 12 13 14 15 11 C 0.000000 12 H 1.070467 0.000000 13 C 2.527907 3.478762 0.000000 14 H 3.308027 4.218632 1.071512 0.000000 15 H 3.177284 4.045691 1.071247 1.749138 0.000000 16 C 1.623760 2.256265 1.545607 2.157541 2.151267 17 H 2.301445 2.714895 2.156475 2.268243 2.873702 18 H 2.186229 2.514928 2.151075 2.841405 2.252125 19 C 4.003823 4.674001 3.933760 3.609833 4.974972 20 C 3.756713 3.941900 4.711470 4.606030 5.766702 21 O 4.812898 5.648035 4.104687 3.626850 5.023098 22 O 4.309554 4.156224 5.744695 5.754588 6.757744 23 O 4.485937 4.924706 4.718538 4.340352 5.782356 16 17 18 19 20 16 C 0.000000 17 H 1.071293 0.000000 18 H 1.071278 1.750509 0.000000 19 C 4.125524 3.862829 5.196287 0.000000 20 C 4.158490 3.691192 5.110336 2.093077 0.000000 21 O 4.754433 4.607221 5.796740 1.368983 3.456204 22 O 4.914739 4.437483 5.728579 3.418343 1.356296 23 O 4.569680 4.051034 5.599608 1.276848 1.395173 21 22 23 21 O 0.000000 22 O 4.772767 0.000000 23 O 2.425617 2.602825 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.616030 0.230486 -1.023913 2 1 0 -3.340095 0.613991 -1.715783 3 6 0 -2.389752 -1.074410 -0.837249 4 1 0 -2.908329 -1.848586 -1.367745 5 6 0 0.870937 -1.041708 -0.762759 6 1 0 1.203266 -1.491152 -1.689095 7 6 0 0.572806 0.441468 -0.971657 8 1 0 0.751610 0.735591 -1.996806 9 6 0 -1.834294 1.082784 -0.247764 10 1 0 -2.090339 2.102329 -0.455796 11 6 0 -1.407122 -1.372658 0.098934 12 1 0 -1.274430 -2.432048 0.176306 13 6 0 -2.043375 0.786484 1.249412 14 1 0 -1.430913 1.444901 1.832092 15 1 0 -3.072950 0.940748 1.501895 16 6 0 -1.660463 -0.681249 1.546128 17 1 0 -0.832947 -0.707355 2.225985 18 1 0 -2.499857 -1.183437 1.983005 19 6 0 1.653586 1.205440 -0.027860 20 6 0 2.296122 -0.764360 0.268799 21 8 0 1.383180 2.539106 -0.177295 22 8 0 2.857893 -1.990183 0.122818 23 8 0 2.613988 0.569998 0.523667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2100383 0.5995737 0.4952868 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 755.7638585564 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002576 0.000658 -0.001969 Ang= 0.38 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.228036980 A.U. after 18 cycles NFock= 18 Conv=0.46D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017555484 0.012404651 0.006767906 2 1 -0.000657468 0.009955114 0.000446036 3 6 -0.019597577 0.008479703 0.004462691 4 1 -0.000692991 0.009742570 -0.001560588 5 6 0.138080208 -0.037587115 -0.050679677 6 1 -0.022143258 -0.018827098 0.001821377 7 6 -0.075815182 0.004430356 -0.046383091 8 1 0.021186216 -0.019993063 0.008045221 9 6 0.039777301 -0.011547406 0.005864141 10 1 0.007574335 0.014620307 -0.015012178 11 6 -0.075012869 -0.038198329 -0.015759775 12 1 -0.006104318 0.001094340 -0.011142812 13 6 -0.011055831 0.024801983 -0.025096302 14 1 0.005238431 -0.003057878 -0.005807192 15 1 0.008625849 -0.002611004 0.005149891 16 6 0.012579988 0.046484975 0.012083555 17 1 -0.009379898 0.007222070 -0.002852124 18 1 -0.010141412 -0.001033919 0.004393609 19 6 0.291349511 -0.024274382 0.150903112 20 6 -0.220725847 0.054643141 0.127092644 21 8 -0.167378136 0.007925089 -0.048049213 22 8 0.158807116 -0.044140947 -0.072584700 23 8 -0.082069654 -0.000533158 -0.032102529 ------------------------------------------------------------------- Cartesian Forces: Max 0.291349511 RMS 0.065345058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.167148841 RMS 0.033083209 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 --- -0.40135 -0.03507 0.00199 0.00282 0.00592 Eigenvalues --- 0.00746 0.01177 0.01345 0.01637 0.01930 Eigenvalues --- 0.02063 0.02301 0.02652 0.02962 0.03302 Eigenvalues --- 0.04075 0.04501 0.04581 0.04720 0.04990 Eigenvalues --- 0.05232 0.05422 0.05838 0.05949 0.06926 Eigenvalues --- 0.07304 0.08291 0.08416 0.09206 0.09457 Eigenvalues --- 0.10009 0.10737 0.12351 0.12974 0.13526 Eigenvalues --- 0.14331 0.14467 0.15892 0.17912 0.20027 Eigenvalues --- 0.21938 0.22880 0.25397 0.27635 0.29219 Eigenvalues --- 0.30406 0.34213 0.35443 0.37793 0.38124 Eigenvalues --- 0.39204 0.39714 0.39963 0.40100 0.40189 Eigenvalues --- 0.40506 0.40642 0.40677 0.40971 0.44442 Eigenvalues --- 0.46538 0.66960 0.71599 Eigenvectors required to have negative eigenvalues: R8 D49 D9 R7 D12 1 0.47975 0.26304 -0.25620 -0.24301 -0.21497 A22 A10 D51 R3 D50 1 -0.20594 0.19865 0.17709 -0.15628 0.15329 RFO step: Lambda0=3.714758241D-02 Lambda=-3.04129033D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.297 Iteration 1 RMS(Cart)= 0.05684655 RMS(Int)= 0.00148897 Iteration 2 RMS(Cart)= 0.00203743 RMS(Int)= 0.00025436 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00025434 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02653 0.00021 0.00000 -0.00002 -0.00002 2.02651 R2 2.52743 0.04302 0.00000 0.02211 0.02212 2.54955 R3 2.63204 0.02650 0.00000 -0.01385 -0.01387 2.61817 R4 2.02624 -0.00078 0.00000 -0.00003 -0.00003 2.02621 R5 2.62594 0.00381 0.00000 0.00286 0.00289 2.62883 R6 2.04452 -0.00715 0.00000 -0.00201 -0.00201 2.04251 R7 2.88598 -0.01258 0.00000 -0.04809 -0.04802 2.83797 R8 4.64488 -0.08665 0.00000 -0.14215 -0.14215 4.50273 R9 3.36572 -0.05530 0.00000 -0.03117 -0.03137 3.33435 R10 2.04354 -0.00486 0.00000 -0.00139 -0.00139 2.04215 R11 3.07189 -0.05226 0.00000 -0.04014 -0.03992 3.03197 R12 2.02501 0.00633 0.00000 0.00302 0.00302 2.02803 R13 2.91107 0.01046 0.00000 -0.00761 -0.00764 2.90342 R14 2.02289 0.00510 0.00000 0.00414 0.00414 2.02703 R15 3.06846 -0.04577 0.00000 -0.01485 -0.01482 3.05364 R16 2.02486 0.00745 0.00000 0.00291 0.00291 2.02777 R17 2.02436 0.00712 0.00000 0.00319 0.00319 2.02755 R18 2.92077 0.02263 0.00000 0.00989 0.00987 2.93065 R19 2.02445 0.00556 0.00000 0.00278 0.00278 2.02723 R20 2.02442 0.00634 0.00000 0.00196 0.00196 2.02639 R21 2.58700 -0.16715 0.00000 -0.12662 -0.12662 2.46039 R22 2.41289 0.08505 0.00000 0.03069 0.03078 2.44367 R23 2.56303 -0.16312 0.00000 -0.15182 -0.15182 2.41121 R24 2.63650 -0.00316 0.00000 -0.01748 -0.01765 2.61885 A1 2.15698 0.00066 0.00000 -0.00173 -0.00174 2.15523 A2 2.11723 0.00225 0.00000 0.00094 0.00093 2.11815 A3 2.00898 -0.00291 0.00000 0.00081 0.00077 2.00975 A4 2.15743 0.00978 0.00000 -0.00239 -0.00243 2.15501 A5 2.00763 -0.01744 0.00000 0.00826 0.00826 2.01589 A6 2.11806 0.00756 0.00000 -0.00574 -0.00578 2.11229 A7 1.92441 0.01244 0.00000 -0.00318 -0.00276 1.92165 A8 2.12811 0.00608 0.00000 -0.01927 -0.01973 2.10839 A9 1.89103 -0.00458 0.00000 0.00518 0.00484 1.89587 A10 1.56859 -0.04431 0.00000 0.04309 0.04318 1.61177 A11 1.65510 0.04285 0.00000 0.00827 0.00844 1.66354 A12 2.16463 -0.00429 0.00000 -0.01050 -0.01136 2.15327 A13 1.94071 0.00751 0.00000 0.00692 0.00698 1.94769 A14 1.82060 0.01014 0.00000 0.02117 0.02122 1.84182 A15 1.88877 -0.00019 0.00000 0.00323 0.00285 1.89161 A16 1.91762 0.00696 0.00000 0.01112 0.01068 1.92830 A17 1.92593 0.01368 0.00000 0.02227 0.02184 1.94777 A18 1.91691 0.00872 0.00000 0.01244 0.01203 1.92894 A19 1.97175 -0.03550 0.00000 0.01595 0.01568 1.98743 A20 1.92704 -0.00293 0.00000 -0.00955 -0.00950 1.91754 A21 1.98093 0.04577 0.00000 -0.00101 -0.00145 1.97949 A22 1.61452 0.04101 0.00000 -0.01799 -0.01777 1.59675 A23 1.98201 -0.04737 0.00000 0.01887 0.01864 2.00065 A24 1.95662 -0.00396 0.00000 -0.01042 -0.01035 1.94627 A25 1.91000 -0.00528 0.00000 0.00801 0.00800 1.91801 A26 1.90902 0.00185 0.00000 -0.00999 -0.00999 1.89903 A27 1.91304 -0.00106 0.00000 0.00176 0.00169 1.91474 A28 1.90996 -0.00214 0.00000 -0.00171 -0.00169 1.90827 A29 1.91507 0.00138 0.00000 0.00518 0.00516 1.92024 A30 1.90668 0.00527 0.00000 -0.00335 -0.00336 1.90333 A31 1.84617 -0.00101 0.00000 0.01239 0.01242 1.85859 A32 2.02051 0.00150 0.00000 -0.00937 -0.00948 2.01103 A33 1.86096 -0.01081 0.00000 -0.00289 -0.00286 1.85809 A34 1.91382 -0.00928 0.00000 0.00840 0.00843 1.92225 A35 1.90639 0.02062 0.00000 -0.01007 -0.01005 1.89634 A36 1.91242 0.00062 0.00000 0.00102 0.00101 1.91343 A37 1.83708 0.09108 0.00000 0.06725 0.06723 1.90431 A38 2.11412 -0.05651 0.00000 -0.03077 -0.03075 2.08337 A39 2.31930 -0.03261 0.00000 -0.03437 -0.03447 2.28483 A40 1.69951 0.10788 0.00000 0.08060 0.08124 1.78075 A41 2.02311 -0.04591 0.00000 -0.01169 -0.01188 2.01123 A42 2.48112 -0.05920 0.00000 -0.06321 -0.06357 2.41755 A43 1.79845 0.05030 0.00000 0.01500 0.01474 1.81320 D1 0.00709 0.01080 0.00000 -0.01532 -0.01534 -0.00824 D2 3.13686 0.00186 0.00000 -0.00189 -0.00191 3.13495 D3 -3.13313 0.02156 0.00000 -0.02737 -0.02738 3.12268 D4 -0.00336 0.01262 0.00000 -0.01394 -0.01396 -0.01732 D5 0.01160 0.00297 0.00000 -0.01892 -0.01902 -0.00742 D6 2.12781 0.02726 0.00000 0.01829 0.01835 2.14616 D7 -3.13133 -0.00752 0.00000 -0.00717 -0.00725 -3.13859 D8 -1.01512 0.01677 0.00000 0.03004 0.03011 -0.98500 D9 -1.34273 0.04378 0.00000 -0.05161 -0.05158 -1.39431 D10 -3.12347 0.01345 0.00000 -0.03293 -0.03288 3.12684 D11 0.94587 -0.01500 0.00000 -0.01025 -0.01027 0.93559 D12 1.78733 0.03509 0.00000 -0.03849 -0.03849 1.74884 D13 0.00659 0.00476 0.00000 -0.01981 -0.01979 -0.01319 D14 -2.20726 -0.02369 0.00000 0.00287 0.00282 -2.20444 D15 0.00246 -0.00429 0.00000 0.00533 0.00554 0.00800 D16 -2.02951 -0.01334 0.00000 -0.01361 -0.01351 -2.04302 D17 -2.16633 0.00568 0.00000 0.00803 0.00824 -2.15809 D18 2.08489 -0.00337 0.00000 -0.01091 -0.01081 2.07408 D19 1.95005 0.01210 0.00000 0.01380 0.01380 1.96384 D20 -0.08192 0.00306 0.00000 -0.00515 -0.00525 -0.08717 D21 -0.91431 -0.00380 0.00000 -0.00698 -0.00661 -0.92092 D22 1.06550 0.00445 0.00000 -0.02254 -0.02233 1.04317 D23 3.08081 0.00854 0.00000 -0.03845 -0.03841 3.04240 D24 1.07527 -0.01726 0.00000 0.01322 0.01347 1.08874 D25 3.05509 -0.00900 0.00000 -0.00234 -0.00225 3.05283 D26 -1.21279 -0.00492 0.00000 -0.01824 -0.01833 -1.23112 D27 2.74634 0.00418 0.00000 0.05175 0.05163 2.79797 D28 -1.55703 0.01244 0.00000 0.03619 0.03591 -1.52112 D29 0.45828 0.01652 0.00000 0.02029 0.01983 0.47811 D30 -0.83004 0.02853 0.00000 0.01804 0.01760 -0.81244 D31 1.98829 0.02176 0.00000 0.01390 0.01443 2.00272 D32 -2.80599 -0.00084 0.00000 0.01698 0.01603 -2.78996 D33 0.01234 -0.00761 0.00000 0.01284 0.01286 0.02520 D34 1.85200 0.02424 0.00000 -0.03963 -0.04032 1.81168 D35 -1.61286 0.01747 0.00000 -0.04377 -0.04349 -1.65635 D36 -3.11832 -0.00379 0.00000 -0.00053 -0.00011 -3.11843 D37 0.17301 -0.01367 0.00000 -0.01053 -0.01007 0.16294 D38 1.09708 -0.01756 0.00000 -0.02088 -0.02078 1.07630 D39 -1.89478 -0.02744 0.00000 -0.03087 -0.03074 -1.92551 D40 3.13481 -0.01181 0.00000 -0.01743 -0.01750 3.11731 D41 -1.05617 -0.01651 0.00000 -0.02072 -0.02082 -1.07700 D42 1.03387 -0.00958 0.00000 -0.02985 -0.02996 1.00391 D43 -1.03174 0.01142 0.00000 0.01898 0.01908 -1.01266 D44 1.06046 0.00673 0.00000 0.01568 0.01576 1.07622 D45 -3.13267 0.01365 0.00000 0.00656 0.00662 -3.12605 D46 -0.79699 0.00670 0.00000 0.00673 0.00675 -0.79024 D47 -2.91989 0.01834 0.00000 -0.00727 -0.00720 -2.92709 D48 1.23110 0.02476 0.00000 -0.00024 -0.00022 1.23088 D49 1.48654 -0.04620 0.00000 0.04682 0.04681 1.53335 D50 -0.63637 -0.03455 0.00000 0.03282 0.03286 -0.60351 D51 -2.76856 -0.02814 0.00000 0.03984 0.03985 -2.72872 D52 -2.99523 -0.02341 0.00000 0.02923 0.02918 -2.96605 D53 1.16505 -0.01177 0.00000 0.01523 0.01523 1.18028 D54 -0.96714 -0.00535 0.00000 0.02226 0.02221 -0.94493 D55 -0.14694 -0.00883 0.00000 0.01804 0.01803 -0.12891 D56 2.04330 -0.01323 0.00000 0.01959 0.01965 2.06295 D57 -2.14395 -0.00545 0.00000 0.01977 0.01979 -2.12416 D58 -2.24479 -0.00253 0.00000 0.00387 0.00383 -2.24096 D59 -0.05454 -0.00693 0.00000 0.00541 0.00544 -0.04910 D60 2.04139 0.00084 0.00000 0.00559 0.00559 2.04698 D61 1.94453 -0.00399 0.00000 0.00486 0.00482 1.94935 D62 -2.14840 -0.00839 0.00000 0.00640 0.00644 -2.14197 D63 -0.05247 -0.00062 0.00000 0.00658 0.00659 -0.04589 D64 -0.15661 0.00392 0.00000 0.01871 0.01839 -0.13821 D65 -3.10049 -0.02024 0.00000 -0.00463 -0.00422 -3.10471 D66 0.08333 0.00415 0.00000 -0.01759 -0.01756 0.06577 D67 2.68565 0.04602 0.00000 0.02996 0.02850 2.71415 Item Value Threshold Converged? Maximum Force 0.167149 0.000450 NO RMS Force 0.033083 0.000300 NO Maximum Displacement 0.215969 0.001800 NO RMS Displacement 0.056446 0.001200 NO Predicted change in Energy=-7.871458D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.749400 0.847296 1.397598 2 1 0 -1.173564 0.851936 2.302250 3 6 0 -3.097686 0.889446 1.373216 4 1 0 -3.704353 0.923678 2.256648 5 6 0 -3.658286 3.009950 -0.968717 6 1 0 -4.055996 3.884185 -0.472956 7 6 0 -2.157431 3.061459 -0.980852 8 1 0 -1.785959 3.949239 -0.489249 9 6 0 -1.139740 0.783103 0.155125 10 1 0 -0.072385 0.749857 0.261801 11 6 0 -3.674289 0.884030 0.107237 12 1 0 -4.743278 0.904528 0.193472 13 6 0 -1.637574 -0.422015 -0.657555 14 1 0 -1.166979 -0.431645 -1.621862 15 1 0 -1.386224 -1.322189 -0.130582 16 6 0 -3.177950 -0.343365 -0.819229 17 1 0 -3.436871 -0.266286 -1.857418 18 1 0 -3.612109 -1.231900 -0.404651 19 6 0 -1.742469 3.129359 -2.529226 20 6 0 -3.842993 3.217322 -2.711190 21 8 0 -0.443939 3.148258 -2.622052 22 8 0 -5.049538 3.621815 -2.804433 23 8 0 -2.658187 3.312289 -3.423762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072382 0.000000 3 C 1.349165 2.136997 0.000000 4 H 2.136736 2.532217 1.072226 0.000000 5 C 3.731001 4.640054 3.208654 3.841566 0.000000 6 H 4.247593 5.020430 3.646254 4.042151 1.080851 7 C 3.275062 4.077836 3.338167 4.176659 1.501788 8 H 3.630920 4.214355 3.814675 4.513780 2.148898 9 C 1.385477 2.148494 2.308378 3.318644 3.544706 10 H 2.027784 2.320872 3.226015 4.147387 4.413715 11 C 2.317667 3.327573 1.391116 2.149986 2.382744 12 H 3.227461 4.146393 2.024845 2.310071 2.638313 13 C 2.418122 3.255565 2.824162 3.817728 3.994807 14 H 3.330472 4.128714 3.800448 4.828872 4.298580 15 H 2.678414 3.269666 3.175192 4.014537 4.963081 16 C 2.893570 3.897427 2.516561 3.368013 3.390839 17 H 3.831808 4.865780 3.447863 4.291049 3.401844 18 H 3.322777 4.197165 2.815236 3.426009 4.279439 19 C 4.541784 5.371542 4.699242 5.623042 2.473823 20 C 5.184814 6.152681 4.759923 5.473522 1.764464 21 O 4.812093 5.482171 5.301582 6.275410 3.617274 22 O 6.020460 6.983812 5.359881 5.891011 2.383237 23 O 5.490683 6.406610 5.392061 6.250358 2.668117 6 7 8 9 10 6 H 0.000000 7 C 2.130583 0.000000 8 H 2.271027 1.080657 0.000000 9 C 4.302992 2.741722 3.295032 0.000000 10 H 5.121819 3.351881 3.706273 1.073187 0.000000 11 C 3.079489 2.868099 3.649259 2.537010 3.607714 12 H 3.129671 3.566229 4.299083 3.605787 4.673953 13 C 4.942287 3.536858 4.377010 1.536424 2.160629 14 H 5.319097 3.686959 4.567067 2.152682 2.478360 15 H 5.860993 4.531455 5.298716 2.138841 2.484655 16 C 4.331633 3.558146 4.524707 2.524400 3.465298 17 H 4.418876 3.671406 4.729488 3.229297 4.104071 18 H 5.135760 4.569576 5.494196 3.238240 4.111103 19 C 3.185972 1.604452 2.199000 3.615790 4.030017 20 C 2.345159 2.420637 3.115142 4.631281 5.398568 21 O 4.266984 2.374263 2.644132 3.713598 3.769216 22 O 2.547892 3.464640 4.014752 5.666021 6.513217 23 O 3.314844 2.506288 3.126955 4.637984 5.180328 11 12 13 14 15 11 C 0.000000 12 H 1.072658 0.000000 13 C 2.537493 3.482723 0.000000 14 H 3.317739 4.227376 1.073051 0.000000 15 H 3.187351 4.041423 1.072936 1.750729 0.000000 16 C 1.615918 2.243446 1.550832 2.167029 2.154673 17 H 2.288988 2.698825 2.168269 2.288065 2.881327 18 H 2.177856 2.490305 2.149108 2.846168 2.244512 19 C 3.965396 4.622533 4.015770 3.719576 5.069189 20 C 3.662819 3.820549 4.725046 4.654315 5.770824 21 O 4.796969 5.607657 4.246277 3.786671 5.203866 22 O 4.226654 4.057694 5.709917 5.736139 6.709138 23 O 4.404186 4.819678 4.758001 4.414475 5.825917 16 17 18 19 20 16 C 0.000000 17 H 1.072762 0.000000 18 H 1.072318 1.753183 0.000000 19 C 4.128499 3.853924 5.199034 0.000000 20 C 4.086599 3.609624 5.016872 2.110225 0.000000 21 O 4.787109 4.604500 5.842941 1.301980 3.400923 22 O 4.813163 4.314495 5.602117 3.354841 1.275955 23 O 4.518578 3.983213 5.538470 1.293135 1.385836 21 22 23 21 O 0.000000 22 O 4.633472 0.000000 23 O 2.360622 2.489565 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.660766 0.260888 -1.007717 2 1 0 -3.406850 0.629071 -1.684329 3 6 0 -2.365573 -1.047897 -0.865622 4 1 0 -2.857884 -1.827912 -1.412315 5 6 0 0.841791 -1.005202 -0.785270 6 1 0 1.156621 -1.463457 -1.712158 7 6 0 0.607929 0.464172 -0.989270 8 1 0 0.792717 0.757991 -2.012668 9 6 0 -1.934240 1.119562 -0.198776 10 1 0 -2.229926 2.136918 -0.369912 11 6 0 -1.363141 -1.339394 0.053814 12 1 0 -1.212878 -2.400231 0.105194 13 6 0 -2.082990 0.758146 1.287108 14 1 0 -1.491357 1.423729 1.885780 15 1 0 -3.115059 0.853234 1.564567 16 6 0 -1.629955 -0.707150 1.516779 17 1 0 -0.792093 -0.734056 2.186169 18 1 0 -2.447535 -1.256454 1.940682 19 6 0 1.677483 1.203890 -0.049516 20 6 0 2.254810 -0.803303 0.252009 21 8 0 1.516218 2.491772 -0.152026 22 8 0 2.818741 -1.944022 0.158182 23 8 0 2.606562 0.509612 0.522313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2329449 0.5944270 0.4962634 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 758.7900017233 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.007983 -0.000028 0.003046 Ang= -0.98 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.302355998 A.U. after 17 cycles NFock= 17 Conv=0.91D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014173289 0.010641255 0.001386955 2 1 -0.000285171 0.011693585 0.000283876 3 6 -0.018202978 0.007356777 -0.001175042 4 1 0.000279678 0.011185935 -0.001019931 5 6 0.137727355 -0.025803621 -0.054920354 6 1 -0.023749364 -0.020687696 0.004841648 7 6 -0.078687496 0.010193240 -0.045760446 8 1 0.022521257 -0.019986717 0.010442356 9 6 0.038940276 -0.022644814 0.016944623 10 1 0.007161907 0.013674577 -0.014470966 11 6 -0.074011000 -0.036950645 -0.006350953 12 1 -0.005278156 0.000314267 -0.010586472 13 6 -0.011243757 0.025583583 -0.025248182 14 1 0.004161023 -0.003006059 -0.004887574 15 1 0.007795484 -0.002416156 0.004180479 16 6 0.014844730 0.043452566 0.009727292 17 1 -0.007353004 0.006336186 -0.002617483 18 1 -0.010039099 -0.000067676 0.003071383 19 6 0.243975341 -0.010041008 0.125063097 20 6 -0.176503498 0.038655062 0.116273428 21 8 -0.132379780 0.000450682 -0.037576086 22 8 0.116256938 -0.030092957 -0.063201618 23 8 -0.070103977 -0.007840367 -0.024400033 ------------------------------------------------------------------- Cartesian Forces: Max 0.243975341 RMS 0.055449237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.129343336 RMS 0.027502378 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 --- -0.40330 -0.03582 0.00178 0.00238 0.00591 Eigenvalues --- 0.00729 0.01174 0.01445 0.01652 0.01917 Eigenvalues --- 0.02171 0.02304 0.02718 0.02912 0.03265 Eigenvalues --- 0.04057 0.04486 0.04579 0.04698 0.04996 Eigenvalues --- 0.05266 0.05417 0.05829 0.06007 0.07080 Eigenvalues --- 0.07320 0.08279 0.08424 0.09197 0.09728 Eigenvalues --- 0.10728 0.11720 0.12955 0.13317 0.14186 Eigenvalues --- 0.14429 0.15831 0.17447 0.19834 0.20372 Eigenvalues --- 0.22300 0.23399 0.25399 0.27644 0.30390 Eigenvalues --- 0.32013 0.34212 0.36204 0.37901 0.38140 Eigenvalues --- 0.39688 0.39915 0.39979 0.40105 0.40393 Eigenvalues --- 0.40631 0.40676 0.40773 0.40977 0.44624 Eigenvalues --- 0.46526 0.66990 0.71624 Eigenvectors required to have negative eigenvalues: R8 D49 D9 R7 D12 1 -0.47959 -0.26130 0.25399 0.24488 0.21369 A22 A10 D51 R3 D50 1 0.20296 -0.19863 -0.17633 0.15695 -0.15214 RFO step: Lambda0=2.312128696D-02 Lambda=-2.30433345D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.319 Iteration 1 RMS(Cart)= 0.04416582 RMS(Int)= 0.00150588 Iteration 2 RMS(Cart)= 0.00190784 RMS(Int)= 0.00043547 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00043547 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02651 0.00014 0.00000 0.00029 0.00029 2.02679 R2 2.54955 0.03831 0.00000 0.03737 0.03745 2.58700 R3 2.61817 0.01961 0.00000 -0.01568 -0.01590 2.60227 R4 2.02621 -0.00064 0.00000 -0.00020 -0.00020 2.02601 R5 2.62883 -0.00007 0.00000 -0.02888 -0.02859 2.60023 R6 2.04251 -0.00577 0.00000 -0.00219 -0.00219 2.04032 R7 2.83797 -0.01693 0.00000 -0.07123 -0.07101 2.76695 R8 4.50273 -0.07176 0.00000 0.17359 0.17359 4.67633 R9 3.33435 -0.05191 0.00000 -0.07613 -0.07623 3.25813 R10 2.04215 -0.00393 0.00000 -0.00295 -0.00295 2.03920 R11 3.03197 -0.04568 0.00000 -0.03801 -0.03777 2.99420 R12 2.02803 0.00526 0.00000 0.00271 0.00271 2.03074 R13 2.90342 0.00860 0.00000 0.00223 0.00195 2.90537 R14 2.02703 0.00442 0.00000 0.00141 0.00141 2.02844 R15 3.05364 -0.04066 0.00000 -0.03238 -0.03214 3.02150 R16 2.02777 0.00624 0.00000 0.00317 0.00317 2.03095 R17 2.02755 0.00591 0.00000 0.00250 0.00250 2.03005 R18 2.93065 0.01928 0.00000 0.01048 0.01038 2.94103 R19 2.02723 0.00476 0.00000 0.00282 0.00282 2.03005 R20 2.02639 0.00531 0.00000 0.00286 0.00286 2.02924 R21 2.46039 -0.12934 0.00000 -0.09359 -0.09359 2.36679 R22 2.44367 0.07190 0.00000 0.02813 0.02803 2.47170 R23 2.41121 -0.11485 0.00000 -0.07265 -0.07265 2.33856 R24 2.61885 -0.00221 0.00000 -0.00846 -0.00873 2.61012 A1 2.15523 -0.00012 0.00000 -0.00902 -0.00893 2.14630 A2 2.11815 0.00202 0.00000 0.00041 0.00050 2.11866 A3 2.00975 -0.00181 0.00000 0.00870 0.00848 2.01823 A4 2.15501 0.00771 0.00000 -0.00696 -0.00715 2.14786 A5 2.01589 -0.01432 0.00000 0.00247 0.00268 2.01858 A6 2.11229 0.00662 0.00000 0.00452 0.00433 2.11661 A7 1.92165 0.01117 0.00000 0.00716 0.00718 1.92882 A8 2.10839 0.00235 0.00000 -0.01372 -0.01367 2.09472 A9 1.89587 -0.00203 0.00000 0.01065 0.01032 1.90619 A10 1.61177 -0.03511 0.00000 -0.01948 -0.02003 1.59174 A11 1.66354 0.03775 0.00000 0.02220 0.02238 1.68591 A12 2.15327 -0.00558 0.00000 -0.00058 -0.00034 2.15293 A13 1.94769 0.00843 0.00000 0.02266 0.02223 1.96992 A14 1.84182 0.01145 0.00000 0.02112 0.02137 1.86319 A15 1.89161 0.00076 0.00000 0.01000 0.00927 1.90089 A16 1.92830 0.00682 0.00000 0.01046 0.01048 1.93878 A17 1.94777 0.01393 0.00000 0.01991 0.01883 1.96660 A18 1.92894 0.00787 0.00000 0.00740 0.00722 1.93616 A19 1.98743 -0.02959 0.00000 -0.02978 -0.03000 1.95743 A20 1.91754 -0.00164 0.00000 0.02014 0.01939 1.93692 A21 1.97949 0.04056 0.00000 0.03199 0.03032 2.00980 A22 1.59675 0.03281 0.00000 0.01183 0.01271 1.60946 A23 2.00065 -0.04122 0.00000 -0.05161 -0.05168 1.94897 A24 1.94627 -0.00271 0.00000 0.01788 0.01711 1.96338 A25 1.91801 -0.00405 0.00000 -0.00249 -0.00237 1.91564 A26 1.89903 0.00093 0.00000 -0.00073 -0.00072 1.89831 A27 1.91474 -0.00054 0.00000 0.00223 0.00199 1.91673 A28 1.90827 -0.00199 0.00000 -0.00136 -0.00139 1.90688 A29 1.92024 0.00181 0.00000 0.00468 0.00483 1.92506 A30 1.90333 0.00389 0.00000 -0.00241 -0.00242 1.90090 A31 1.85859 -0.00013 0.00000 0.01247 0.01279 1.87138 A32 2.01103 0.00082 0.00000 -0.00606 -0.00627 2.00476 A33 1.85809 -0.00955 0.00000 -0.00933 -0.00938 1.84871 A34 1.92225 -0.00694 0.00000 0.00094 0.00091 1.92317 A35 1.89634 0.01673 0.00000 0.00159 0.00151 1.89785 A36 1.91343 0.00031 0.00000 0.00069 0.00068 1.91411 A37 1.90431 0.08278 0.00000 0.07268 0.07262 1.97693 A38 2.08337 -0.05151 0.00000 -0.04603 -0.04599 2.03738 A39 2.28483 -0.02942 0.00000 -0.02407 -0.02419 2.26064 A40 1.78075 0.09855 0.00000 0.08820 0.08868 1.86943 A41 2.01123 -0.04089 0.00000 -0.01774 -0.01796 1.99327 A42 2.41755 -0.05352 0.00000 -0.05704 -0.05783 2.35972 A43 1.81320 0.04405 0.00000 0.02009 0.01968 1.83288 D1 -0.00824 0.00849 0.00000 0.01103 0.01097 0.00273 D2 3.13495 0.00074 0.00000 -0.00828 -0.00841 3.12654 D3 3.12268 0.01753 0.00000 0.02094 0.02083 -3.13968 D4 -0.01732 0.00978 0.00000 0.00163 0.00145 -0.01586 D5 -0.00742 0.00236 0.00000 0.01722 0.01712 0.00970 D6 2.14616 0.02727 0.00000 0.04839 0.04830 2.19446 D7 -3.13859 -0.00646 0.00000 0.00761 0.00749 -3.13110 D8 -0.98500 0.01846 0.00000 0.03878 0.03867 -0.94634 D9 -1.39431 0.03491 0.00000 0.03723 0.03765 -1.35666 D10 3.12684 0.01035 0.00000 0.02625 0.02672 -3.12963 D11 0.93559 -0.01532 0.00000 -0.03746 -0.03786 0.89773 D12 1.74884 0.02736 0.00000 0.01845 0.01866 1.76750 D13 -0.01319 0.00280 0.00000 0.00747 0.00773 -0.00547 D14 -2.20444 -0.02287 0.00000 -0.05624 -0.05685 -2.26129 D15 0.00800 -0.00346 0.00000 -0.00030 -0.00023 0.00776 D16 -2.04302 -0.01552 0.00000 -0.03650 -0.03707 -2.08009 D17 -2.15809 0.00711 0.00000 0.02190 0.02212 -2.13597 D18 2.07408 -0.00495 0.00000 -0.01431 -0.01472 2.05936 D19 1.96384 0.01343 0.00000 0.02273 0.02299 1.98684 D20 -0.08717 0.00137 0.00000 -0.01348 -0.01384 -0.10102 D21 -0.92092 -0.00601 0.00000 -0.01732 -0.01653 -0.93745 D22 1.04317 0.00197 0.00000 0.00460 0.00450 1.04767 D23 3.04240 0.00603 0.00000 0.01854 0.01761 3.06001 D24 1.08874 -0.01554 0.00000 -0.02633 -0.02536 1.06338 D25 3.05283 -0.00756 0.00000 -0.00442 -0.00434 3.04850 D26 -1.23112 -0.00350 0.00000 0.00953 0.00878 -1.22234 D27 2.79797 0.00565 0.00000 -0.01273 -0.01188 2.78608 D28 -1.52112 0.01363 0.00000 0.00919 0.00914 -1.51198 D29 0.47811 0.01769 0.00000 0.02313 0.02226 0.50036 D30 -0.81244 0.02484 0.00000 0.01952 0.01874 -0.79370 D31 2.00272 0.02265 0.00000 0.03499 0.03542 2.03814 D32 -2.78996 -0.00213 0.00000 0.00011 -0.00125 -2.79121 D33 0.02520 -0.00432 0.00000 0.01558 0.01543 0.04064 D34 1.81168 0.01584 0.00000 0.00881 0.00799 1.81966 D35 -1.65635 0.01364 0.00000 0.02429 0.02467 -1.63168 D36 -3.11843 -0.00098 0.00000 0.01820 0.01860 -3.09984 D37 0.16294 -0.01127 0.00000 0.00278 0.00314 0.16608 D38 1.07630 -0.01742 0.00000 -0.02483 -0.02486 1.05144 D39 -1.92551 -0.02771 0.00000 -0.04026 -0.04032 -1.96583 D40 3.11731 -0.01290 0.00000 -0.02491 -0.02499 3.09232 D41 -1.07700 -0.01719 0.00000 -0.02851 -0.02853 -1.10553 D42 1.00391 -0.01223 0.00000 -0.03056 -0.03073 0.97318 D43 -1.01266 0.01143 0.00000 0.00801 0.00798 -1.00468 D44 1.07622 0.00714 0.00000 0.00441 0.00443 1.08066 D45 -3.12605 0.01210 0.00000 0.00236 0.00223 -3.12382 D46 -0.79024 0.00815 0.00000 0.03674 0.03726 -0.75298 D47 -2.92709 0.01661 0.00000 0.03016 0.03064 -2.89646 D48 1.23088 0.02274 0.00000 0.04004 0.04051 1.27140 D49 1.53335 -0.03654 0.00000 -0.02771 -0.02777 1.50558 D50 -0.60351 -0.02807 0.00000 -0.03429 -0.03439 -0.63790 D51 -2.72872 -0.02195 0.00000 -0.02441 -0.02452 -2.75324 D52 -2.96605 -0.01907 0.00000 -0.02943 -0.02968 -2.99572 D53 1.18028 -0.01061 0.00000 -0.03601 -0.03629 1.14399 D54 -0.94493 -0.00448 0.00000 -0.02613 -0.02642 -0.97135 D55 -0.12891 -0.00674 0.00000 -0.00978 -0.00963 -0.13854 D56 2.06295 -0.01016 0.00000 -0.00842 -0.00827 2.05468 D57 -2.12416 -0.00361 0.00000 -0.00602 -0.00594 -2.13010 D58 -2.24096 -0.00253 0.00000 -0.01111 -0.01106 -2.25202 D59 -0.04910 -0.00594 0.00000 -0.00974 -0.00970 -0.05880 D60 2.04698 0.00061 0.00000 -0.00735 -0.00738 2.03960 D61 1.94935 -0.00359 0.00000 -0.01079 -0.01077 1.93858 D62 -2.14197 -0.00701 0.00000 -0.00943 -0.00942 -2.15138 D63 -0.04589 -0.00045 0.00000 -0.00703 -0.00709 -0.05298 D64 -0.13821 0.00486 0.00000 0.00778 0.00742 -0.13080 D65 -3.10471 -0.01766 0.00000 -0.01976 -0.01945 -3.12416 D66 0.06577 0.00124 0.00000 -0.01191 -0.01166 0.05410 D67 2.71415 0.04159 0.00000 0.05744 0.05529 2.76945 Item Value Threshold Converged? Maximum Force 0.129343 0.000450 NO RMS Force 0.027502 0.000300 NO Maximum Displacement 0.205464 0.001800 NO RMS Displacement 0.044660 0.001200 NO Predicted change in Energy=-6.881532D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740264 0.868293 1.388256 2 1 0 -1.158188 0.910949 2.288087 3 6 0 -3.109235 0.872843 1.385506 4 1 0 -3.695785 0.921766 2.281610 5 6 0 -3.658029 3.033814 -0.983867 6 1 0 -4.050404 3.905823 -0.482496 7 6 0 -2.193984 3.047414 -0.966693 8 1 0 -1.788557 3.908275 -0.457773 9 6 0 -1.142200 0.803777 0.149523 10 1 0 -0.071217 0.794000 0.237358 11 6 0 -3.702635 0.832004 0.144723 12 1 0 -4.772514 0.850568 0.229624 13 6 0 -1.635777 -0.388990 -0.685613 14 1 0 -1.177684 -0.366324 -1.657561 15 1 0 -1.360272 -1.298796 -0.185233 16 6 0 -3.185550 -0.335334 -0.817806 17 1 0 -3.466174 -0.227909 -1.849180 18 1 0 -3.597073 -1.245721 -0.424165 19 6 0 -1.719737 3.073916 -2.478284 20 6 0 -3.837923 3.229670 -2.687360 21 8 0 -0.474370 3.039531 -2.606812 22 8 0 -4.984959 3.649305 -2.886484 23 8 0 -2.644673 3.271472 -3.381744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072534 0.000000 3 C 1.368981 2.150044 0.000000 4 H 2.150582 2.537628 1.072118 0.000000 5 C 3.740891 4.632650 3.253444 3.889153 0.000000 6 H 4.250064 5.001031 3.684318 4.082969 1.079690 7 C 3.240403 4.028765 3.331558 4.162361 1.464208 8 H 3.556915 4.113523 3.788893 4.478947 2.129878 9 C 1.377062 2.141307 2.324145 3.328740 3.547821 10 H 2.028744 2.323935 3.248694 4.163266 4.401520 11 C 2.323487 3.327830 1.375985 2.138782 2.474606 12 H 3.246118 4.159840 2.025600 2.318417 2.735179 13 C 2.427470 3.280369 2.837751 3.842671 3.986734 14 H 3.334333 4.147281 3.811388 4.849440 4.262266 15 H 2.704910 3.322818 3.200329 4.058427 4.968804 16 C 2.899013 3.912798 2.513980 3.383344 3.406167 17 H 3.829023 4.872450 3.435441 4.293937 3.380002 18 H 3.346889 4.237416 2.828641 3.468280 4.316412 19 C 4.451440 5.264223 4.658787 5.585078 2.447829 20 C 5.156250 6.108397 4.761707 5.480628 1.724126 21 O 4.719886 5.381310 5.251252 6.225681 3.573467 22 O 6.044458 6.994208 5.429270 5.984198 2.399901 23 O 5.417206 6.318915 5.356856 6.220894 2.614036 6 7 8 9 10 6 H 0.000000 7 C 2.101810 0.000000 8 H 2.261983 1.079097 0.000000 9 C 4.298813 2.717738 3.228698 0.000000 10 H 5.102505 3.321709 3.623696 1.074623 0.000000 11 C 3.156376 2.901605 3.672892 2.560595 3.632798 12 H 3.219184 3.592510 4.327365 3.631500 4.701644 13 C 4.931237 3.492775 4.306011 1.537454 2.167761 14 H 5.280581 3.628191 4.481612 2.153126 2.482205 15 H 5.866280 4.493918 5.231758 2.140194 2.494001 16 C 4.341408 3.528223 4.482123 2.531517 3.476757 17 H 4.392823 3.622843 4.675299 3.234200 4.113839 18 H 5.171782 4.549067 5.462191 3.248994 4.126710 19 C 3.179190 1.584462 2.187088 3.520291 3.910286 20 C 2.315979 2.386723 3.103460 4.604323 5.354861 21 O 4.248670 2.376369 2.664615 3.611368 3.646127 22 O 2.591978 3.440554 4.022771 5.664024 6.485061 23 O 3.283918 2.466940 3.112564 4.562542 5.085119 11 12 13 14 15 11 C 0.000000 12 H 1.073403 0.000000 13 C 2.540115 3.494751 0.000000 14 H 3.325597 4.238525 1.074731 0.000000 15 H 3.183684 4.054044 1.074258 1.752311 0.000000 16 C 1.598911 2.240966 1.556326 2.176620 2.158714 17 H 2.270458 2.681616 2.174900 2.300665 2.889696 18 H 2.156785 2.490689 2.156160 2.854478 2.250152 19 C 3.979726 4.647095 3.900312 3.578080 4.950546 20 C 3.713193 3.878452 4.685204 4.590046 5.736410 21 O 4.781821 5.595621 4.098125 3.604938 5.046776 22 O 4.332407 4.193828 5.689348 5.668410 6.702150 23 O 4.416588 4.840503 4.656820 4.284673 5.723174 16 17 18 19 20 16 C 0.000000 17 H 1.074255 0.000000 18 H 1.073829 1.756059 0.000000 19 C 4.065560 3.787857 5.138391 0.000000 20 C 4.077999 3.577093 5.020875 2.134171 0.000000 21 O 4.684096 4.494559 5.733987 1.252454 3.369885 22 O 4.836802 4.291328 5.652480 3.340566 1.237512 23 O 4.458181 3.907593 5.482643 1.307966 1.381217 21 22 23 21 O 0.000000 22 O 4.560203 0.000000 23 O 2.316146 2.421772 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.639852 0.248637 -1.011184 2 1 0 -3.363332 0.612142 -1.714583 3 6 0 -2.376805 -1.083080 -0.833858 4 1 0 -2.873142 -1.856011 -1.386726 5 6 0 0.875510 -1.010929 -0.787595 6 1 0 1.179395 -1.479256 -1.711745 7 6 0 0.596481 0.410624 -1.000287 8 1 0 0.737094 0.716770 -2.025447 9 6 0 -1.911542 1.110115 -0.221424 10 1 0 -2.182706 2.132294 -0.412304 11 6 0 -1.406507 -1.380100 0.095461 12 1 0 -1.252970 -2.440166 0.165326 13 6 0 -2.026386 0.781811 1.276171 14 1 0 -1.403413 1.449193 1.843226 15 1 0 -3.049038 0.907637 1.580113 16 6 0 -1.603724 -0.694939 1.526606 17 1 0 -0.741940 -0.730415 2.166991 18 1 0 -2.421062 -1.213601 1.991424 19 6 0 1.604332 1.216435 -0.080817 20 6 0 2.257864 -0.792896 0.219464 21 8 0 1.438206 2.456723 -0.133047 22 8 0 2.899171 -1.850906 0.191567 23 8 0 2.556983 0.527602 0.492543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2524089 0.6003084 0.5031124 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 763.3527027218 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.006775 -0.002014 -0.004994 Ang= 0.99 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.368255296 A.U. after 17 cycles NFock= 17 Conv=0.66D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011690918 0.009208212 -0.003703570 2 1 -0.000825361 0.013073061 0.000031928 3 6 -0.014513302 0.004855545 -0.004346593 4 1 0.000282368 0.012160384 -0.001109119 5 6 0.128952874 -0.011718968 -0.058040741 6 1 -0.025239598 -0.021099036 0.006906508 7 6 -0.073442847 0.021338785 -0.044587226 8 1 0.021301776 -0.022132644 0.013666190 9 6 0.038096791 -0.027935873 0.023380666 10 1 0.005400321 0.012531428 -0.013499748 11 6 -0.063603354 -0.046488239 0.005584216 12 1 -0.004592213 0.002326588 -0.011235957 13 6 -0.013450104 0.025957858 -0.023501106 14 1 0.002847762 -0.002994993 -0.004295725 15 1 0.007328006 -0.001440833 0.003427961 16 6 0.015019681 0.040747562 0.007668175 17 1 -0.006803279 0.005016958 -0.001714442 18 1 -0.008491204 -0.000493582 0.001766464 19 6 0.179886565 -0.016829299 0.104803540 20 6 -0.136638182 0.033898662 0.097841874 21 8 -0.087515457 0.004017426 -0.031930882 22 8 0.081369300 -0.024974285 -0.048271225 23 8 -0.057061459 -0.009024718 -0.018841187 ------------------------------------------------------------------- Cartesian Forces: Max 0.179886565 RMS 0.044909532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083853765 RMS 0.021851121 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.40530 -0.03562 0.00091 0.00217 0.00540 Eigenvalues --- 0.00750 0.01033 0.01414 0.01754 0.01888 Eigenvalues --- 0.02214 0.02308 0.02834 0.02880 0.03142 Eigenvalues --- 0.04046 0.04477 0.04570 0.04676 0.04975 Eigenvalues --- 0.05296 0.05456 0.05983 0.06054 0.07078 Eigenvalues --- 0.07314 0.08265 0.08420 0.09170 0.09700 Eigenvalues --- 0.10720 0.11690 0.12952 0.13284 0.14156 Eigenvalues --- 0.14430 0.15835 0.17765 0.19883 0.21629 Eigenvalues --- 0.22614 0.24476 0.25355 0.27626 0.30380 Eigenvalues --- 0.34120 0.34592 0.37061 0.38029 0.38147 Eigenvalues --- 0.39702 0.39959 0.40082 0.40112 0.40470 Eigenvalues --- 0.40637 0.40676 0.40962 0.43333 0.45439 Eigenvalues --- 0.46621 0.67072 0.71834 Eigenvectors required to have negative eigenvalues: R8 D49 D9 R7 D12 1 -0.47795 -0.26300 0.25705 0.24520 0.21549 A22 A10 D51 R3 D50 1 0.20650 -0.19743 -0.17752 0.15552 -0.15444 RFO step: Lambda0=1.164726361D-02 Lambda=-1.72957076D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.349 Iteration 1 RMS(Cart)= 0.06395475 RMS(Int)= 0.00203409 Iteration 2 RMS(Cart)= 0.00257990 RMS(Int)= 0.00059334 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00059333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02679 0.00010 0.00000 0.00025 0.00025 2.02704 R2 2.58700 0.03404 0.00000 0.03859 0.03872 2.62572 R3 2.60227 0.01273 0.00000 -0.01562 -0.01595 2.58632 R4 2.02601 -0.00053 0.00000 -0.00036 -0.00036 2.02565 R5 2.60023 -0.00103 0.00000 -0.02916 -0.02872 2.57152 R6 2.04032 -0.00466 0.00000 -0.00292 -0.00292 2.03740 R7 2.76695 -0.01850 0.00000 -0.06987 -0.06953 2.69742 R8 4.67633 -0.05065 0.00000 0.18458 0.18458 4.86091 R9 3.25813 -0.04830 0.00000 -0.09537 -0.09534 3.16279 R10 2.03920 -0.00321 0.00000 -0.00415 -0.00415 2.03505 R11 2.99420 -0.03730 0.00000 -0.04167 -0.04149 2.95271 R12 2.03074 0.00416 0.00000 0.00210 0.00210 2.03284 R13 2.90537 0.00595 0.00000 0.00036 -0.00011 2.90526 R14 2.02844 0.00373 0.00000 0.00149 0.00149 2.02993 R15 3.02150 -0.03396 0.00000 -0.03757 -0.03718 2.98432 R16 2.03095 0.00504 0.00000 0.00323 0.00323 2.03418 R17 2.03005 0.00470 0.00000 0.00262 0.00262 2.03267 R18 2.94103 0.01549 0.00000 0.00882 0.00867 2.94970 R19 2.03005 0.00392 0.00000 0.00299 0.00299 2.03303 R20 2.02924 0.00432 0.00000 0.00321 0.00321 2.03245 R21 2.36679 -0.08385 0.00000 -0.01020 -0.01020 2.35659 R22 2.47170 0.05828 0.00000 0.02370 0.02342 2.49511 R23 2.33856 -0.07612 0.00000 -0.04744 -0.04744 2.29112 R24 2.61012 -0.00113 0.00000 0.00051 0.00018 2.61030 A1 2.14630 -0.00062 0.00000 -0.00918 -0.00914 2.13717 A2 2.11866 0.00164 0.00000 0.00031 0.00037 2.11902 A3 2.01823 -0.00101 0.00000 0.00888 0.00866 2.02689 A4 2.14786 0.00499 0.00000 -0.00728 -0.00765 2.14020 A5 2.01858 -0.00999 0.00000 0.00163 0.00211 2.02069 A6 2.11661 0.00489 0.00000 0.00527 0.00488 2.12149 A7 1.92882 0.01035 0.00000 0.01532 0.01495 1.94377 A8 2.09472 -0.00054 0.00000 -0.01626 -0.01607 2.07865 A9 1.90619 -0.00004 0.00000 0.01605 0.01535 1.92155 A10 1.59174 -0.02880 0.00000 -0.03136 -0.03197 1.55976 A11 1.68591 0.03269 0.00000 0.02947 0.02972 1.71563 A12 2.15293 -0.00571 0.00000 -0.00560 -0.00520 2.14773 A13 1.96992 0.00919 0.00000 0.03095 0.03015 2.00006 A14 1.86319 0.01095 0.00000 0.01780 0.01811 1.88130 A15 1.90089 0.00206 0.00000 0.01549 0.01440 1.91528 A16 1.93878 0.00696 0.00000 0.01458 0.01459 1.95337 A17 1.96660 0.01207 0.00000 0.02164 0.02005 1.98665 A18 1.93616 0.00710 0.00000 0.00903 0.00873 1.94489 A19 1.95743 -0.02452 0.00000 -0.03855 -0.03883 1.91860 A20 1.93692 -0.00040 0.00000 0.02293 0.02197 1.95890 A21 2.00980 0.03196 0.00000 0.03651 0.03383 2.04363 A22 1.60946 0.02680 0.00000 0.02205 0.02326 1.63272 A23 1.94897 -0.03578 0.00000 -0.06626 -0.06637 1.88260 A24 1.96338 -0.00167 0.00000 0.01809 0.01710 1.98048 A25 1.91564 -0.00281 0.00000 -0.00271 -0.00254 1.91309 A26 1.89831 -0.00028 0.00000 -0.00173 -0.00177 1.89654 A27 1.91673 0.00036 0.00000 0.00304 0.00279 1.91952 A28 1.90688 -0.00170 0.00000 -0.00183 -0.00187 1.90501 A29 1.92506 0.00167 0.00000 0.00396 0.00412 1.92918 A30 1.90090 0.00276 0.00000 -0.00081 -0.00084 1.90007 A31 1.87138 0.00177 0.00000 0.01287 0.01351 1.88489 A32 2.00476 -0.00043 0.00000 -0.00674 -0.00710 1.99767 A33 1.84871 -0.00796 0.00000 -0.00871 -0.00882 1.83989 A34 1.92317 -0.00512 0.00000 -0.00053 -0.00063 1.92254 A35 1.89785 0.01251 0.00000 0.00417 0.00397 1.90181 A36 1.91411 0.00014 0.00000 -0.00056 -0.00052 1.91359 A37 1.97693 0.06992 0.00000 0.06006 0.05999 2.03692 A38 2.03738 -0.04433 0.00000 -0.04631 -0.04632 1.99106 A39 2.26064 -0.02401 0.00000 -0.01137 -0.01145 2.24919 A40 1.86943 0.08335 0.00000 0.09252 0.09276 1.96219 A41 1.99327 -0.03438 0.00000 -0.02253 -0.02271 1.97055 A42 2.35972 -0.04457 0.00000 -0.05581 -0.05666 2.30306 A43 1.83288 0.03578 0.00000 0.02086 0.02033 1.85321 D1 0.00273 0.00665 0.00000 0.01278 0.01269 0.01541 D2 3.12654 -0.00069 0.00000 -0.01172 -0.01197 3.11457 D3 -3.13968 0.01447 0.00000 0.02906 0.02891 -3.11077 D4 -0.01586 0.00713 0.00000 0.00456 0.00425 -0.01161 D5 0.00970 0.00226 0.00000 0.01921 0.01905 0.02875 D6 2.19446 0.02638 0.00000 0.05920 0.05902 2.25348 D7 -3.13110 -0.00543 0.00000 0.00322 0.00301 -3.12808 D8 -0.94634 0.01870 0.00000 0.04321 0.04299 -0.90335 D9 -1.35666 0.02893 0.00000 0.05205 0.05267 -1.30399 D10 -3.12963 0.00917 0.00000 0.03301 0.03371 -3.09592 D11 0.89773 -0.01620 0.00000 -0.04569 -0.04619 0.85154 D12 1.76750 0.02174 0.00000 0.02789 0.02816 1.79566 D13 -0.00547 0.00198 0.00000 0.00885 0.00920 0.00374 D14 -2.26129 -0.02339 0.00000 -0.06985 -0.07070 -2.33199 D15 0.00776 -0.00277 0.00000 -0.00039 -0.00042 0.00734 D16 -2.08009 -0.01788 0.00000 -0.04932 -0.05017 -2.13027 D17 -2.13597 0.00828 0.00000 0.02782 0.02810 -2.10788 D18 2.05936 -0.00682 0.00000 -0.02111 -0.02165 2.03770 D19 1.98684 0.01512 0.00000 0.03526 0.03573 2.02257 D20 -0.10102 0.00002 0.00000 -0.01367 -0.01402 -0.11504 D21 -0.93745 -0.00594 0.00000 -0.02289 -0.02154 -0.95900 D22 1.04767 0.00057 0.00000 0.00403 0.00396 1.05163 D23 3.06001 0.00275 0.00000 0.01876 0.01721 3.07722 D24 1.06338 -0.01236 0.00000 -0.02957 -0.02813 1.03525 D25 3.04850 -0.00585 0.00000 -0.00265 -0.00263 3.04587 D26 -1.22234 -0.00367 0.00000 0.01207 0.01063 -1.21171 D27 2.78608 0.00701 0.00000 -0.01577 -0.01425 2.77184 D28 -1.51198 0.01352 0.00000 0.01115 0.01126 -1.50072 D29 0.50036 0.01570 0.00000 0.02587 0.02451 0.52487 D30 -0.79370 0.02123 0.00000 0.02523 0.02459 -0.76911 D31 2.03814 0.02313 0.00000 0.04827 0.04880 2.08694 D32 -2.79121 -0.00435 0.00000 -0.00898 -0.01041 -2.80162 D33 0.04064 -0.00245 0.00000 0.01405 0.01379 0.05443 D34 1.81966 0.00956 0.00000 0.01017 0.00939 1.82906 D35 -1.63168 0.01146 0.00000 0.03321 0.03360 -1.59808 D36 -3.09984 0.00144 0.00000 0.02040 0.02070 -3.07914 D37 0.16608 -0.00873 0.00000 0.00320 0.00350 0.16958 D38 1.05144 -0.01727 0.00000 -0.03620 -0.03633 1.01511 D39 -1.96583 -0.02744 0.00000 -0.05340 -0.05353 -2.01936 D40 3.09232 -0.01320 0.00000 -0.03028 -0.03032 3.06200 D41 -1.10553 -0.01710 0.00000 -0.03517 -0.03516 -1.14069 D42 0.97318 -0.01370 0.00000 -0.03540 -0.03560 0.93759 D43 -1.00468 0.01081 0.00000 0.01265 0.01260 -0.99208 D44 1.08066 0.00690 0.00000 0.00776 0.00777 1.08842 D45 -3.12382 0.01030 0.00000 0.00753 0.00733 -3.11649 D46 -0.75298 0.01041 0.00000 0.04305 0.04373 -0.70925 D47 -2.89646 0.01596 0.00000 0.03857 0.03917 -2.85729 D48 1.27140 0.02175 0.00000 0.04965 0.05029 1.32168 D49 1.50558 -0.02918 0.00000 -0.04092 -0.04103 1.46454 D50 -0.63790 -0.02363 0.00000 -0.04541 -0.04560 -0.68350 D51 -2.75324 -0.01785 0.00000 -0.03433 -0.03448 -2.78772 D52 -2.99572 -0.01631 0.00000 -0.03943 -0.03968 -3.03541 D53 1.14399 -0.01076 0.00000 -0.04391 -0.04425 1.09974 D54 -0.97135 -0.00498 0.00000 -0.03283 -0.03313 -1.00448 D55 -0.13854 -0.00469 0.00000 -0.01047 -0.01018 -0.14872 D56 2.05468 -0.00733 0.00000 -0.01052 -0.01027 2.04441 D57 -2.13010 -0.00247 0.00000 -0.00893 -0.00882 -2.13892 D58 -2.25202 -0.00250 0.00000 -0.01161 -0.01150 -2.26352 D59 -0.05880 -0.00515 0.00000 -0.01166 -0.01159 -0.07039 D60 2.03960 -0.00029 0.00000 -0.01008 -0.01014 2.02947 D61 1.93858 -0.00315 0.00000 -0.01126 -0.01119 1.92739 D62 -2.15138 -0.00580 0.00000 -0.01132 -0.01128 -2.16266 D63 -0.05298 -0.00094 0.00000 -0.00973 -0.00983 -0.06281 D64 -0.13080 0.00440 0.00000 0.00602 0.00559 -0.12521 D65 -3.12416 -0.01521 0.00000 -0.01979 -0.01965 3.13937 D66 0.05410 0.00006 0.00000 -0.01003 -0.00963 0.04447 D67 2.76945 0.03479 0.00000 0.06112 0.05891 2.82836 Item Value Threshold Converged? Maximum Force 0.083854 0.000450 NO RMS Force 0.021851 0.000300 NO Maximum Displacement 0.319449 0.001800 NO RMS Displacement 0.064908 0.001200 NO Predicted change in Energy=-5.671527D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.736449 0.905989 1.369620 2 1 0 -1.144959 0.996859 2.259838 3 6 0 -3.124677 0.855023 1.398856 4 1 0 -3.686204 0.917255 2.309812 5 6 0 -3.655095 3.053721 -0.996730 6 1 0 -4.042212 3.922559 -0.489127 7 6 0 -2.229347 3.011625 -0.942115 8 1 0 -1.776844 3.830707 -0.409135 9 6 0 -1.157225 0.852290 0.130773 10 1 0 -0.083445 0.883062 0.187833 11 6 0 -3.739427 0.771907 0.187692 12 1 0 -4.810124 0.781230 0.273779 13 6 0 -1.640535 -0.326120 -0.730245 14 1 0 -1.205371 -0.258306 -1.712464 15 1 0 -1.324051 -1.243708 -0.266694 16 6 0 -3.198840 -0.317272 -0.820000 17 1 0 -3.510575 -0.174395 -1.839719 18 1 0 -3.575328 -1.256341 -0.455078 19 6 0 -1.696107 2.978708 -2.410448 20 6 0 -3.828324 3.230015 -2.652054 21 8 0 -0.462359 2.870486 -2.556385 22 8 0 -4.917260 3.665588 -2.959339 23 8 0 -2.622443 3.199467 -3.325059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072664 0.000000 3 C 1.389471 2.163491 0.000000 4 H 2.164633 2.542983 1.071927 0.000000 5 C 3.727408 4.597467 3.294609 3.936836 0.000000 6 H 4.227432 4.950819 3.717005 4.122215 1.078146 7 C 3.165560 3.935440 3.306462 4.133261 1.427415 8 H 3.423387 3.943779 3.733655 4.418884 2.115845 9 C 1.368622 2.134003 2.340707 3.338887 3.515241 10 H 2.032134 2.330872 3.273599 4.181368 4.344149 11 C 2.329560 3.328011 1.360788 2.127758 2.572284 12 H 3.265564 4.174250 2.027800 2.329620 2.848245 13 C 2.436539 3.307033 2.851464 3.869456 3.943704 14 H 3.337194 4.166326 3.821459 4.869824 4.181262 15 H 2.732909 3.381653 3.228154 4.109490 4.943139 16 C 2.903341 3.928202 2.510597 3.399603 3.406318 17 H 3.822906 4.875895 3.420086 4.294317 3.339499 18 H 3.374414 4.284201 2.845701 3.518725 4.344696 19 C 4.311231 5.103241 4.589297 5.521860 2.416995 20 C 5.094202 6.026120 4.748218 5.476237 1.673674 21 O 4.571222 5.212718 5.176288 6.155337 3.558043 22 O 6.039274 6.970809 5.486938 6.069002 2.412317 23 O 5.299531 6.182679 5.297549 6.171860 2.551221 6 7 8 9 10 6 H 0.000000 7 C 2.078816 0.000000 8 H 2.268640 1.076904 0.000000 9 C 4.258401 2.638800 3.089724 0.000000 10 H 5.036730 3.226834 3.451460 1.075735 0.000000 11 C 3.236723 2.927993 3.682959 2.584079 3.657671 12 H 3.322599 3.621252 4.355050 3.656387 4.728556 13 C 4.886458 3.395900 4.171439 1.537397 2.174745 14 H 5.198447 3.512038 4.329581 2.152502 2.484465 15 H 5.841934 4.402683 5.096567 2.139864 2.503767 16 C 4.335542 3.469350 4.404159 2.537723 3.487437 17 H 4.346467 3.549361 4.592737 3.236538 4.120001 18 H 5.200014 4.501600 5.395805 3.261406 4.145314 19 C 3.175931 1.562508 2.176620 3.357060 3.707219 20 C 2.281144 2.351236 3.098401 4.531277 5.253310 21 O 4.265649 2.397507 2.694546 3.431731 3.409422 22 O 2.633190 3.423702 4.048829 5.621503 6.404132 23 O 3.252863 2.422443 3.100986 4.427062 4.914534 11 12 13 14 15 11 C 0.000000 12 H 1.074193 0.000000 13 C 2.540397 3.504366 0.000000 14 H 3.330671 4.245002 1.076439 0.000000 15 H 3.178554 4.067577 1.075643 1.753669 0.000000 16 C 1.579236 2.235910 1.560913 2.184924 2.163161 17 H 2.249057 2.658744 2.179680 2.310239 2.898056 18 H 2.133980 2.491515 2.164360 2.862480 2.259180 19 C 3.974350 4.661661 3.707838 3.347576 4.750043 20 C 3.756907 3.939667 4.596289 4.464425 5.654690 21 O 4.761635 5.592663 3.865382 3.324697 4.786627 22 O 4.434465 4.334057 5.624902 5.543443 6.653020 23 O 4.413628 4.856485 4.486309 4.069981 5.548082 16 17 18 19 20 16 C 0.000000 17 H 1.075835 0.000000 18 H 1.075528 1.758417 0.000000 19 C 3.956163 3.682403 5.028975 0.000000 20 C 4.041772 3.514379 5.001810 2.160528 0.000000 21 O 4.545896 4.367670 5.580034 1.247054 3.386464 22 O 4.836622 4.240021 5.683088 3.338999 1.212406 23 O 4.356031 3.791828 5.385072 1.320358 1.381311 21 22 23 21 O 0.000000 22 O 4.543204 0.000000 23 O 2.316258 2.370065 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.596396 0.229044 -1.010467 2 1 0 -3.291711 0.588998 -1.743664 3 6 0 -2.383564 -1.125663 -0.786639 4 1 0 -2.890436 -1.889768 -1.341844 5 6 0 0.909295 -1.018464 -0.792708 6 1 0 1.196498 -1.500421 -1.713376 7 6 0 0.566828 0.350573 -1.007108 8 1 0 0.640624 0.676008 -2.031006 9 6 0 -1.850907 1.089870 -0.251290 10 1 0 -2.078719 2.118266 -0.469711 11 6 0 -1.447255 -1.430323 0.152643 12 1 0 -1.296528 -2.489629 0.247733 13 6 0 -1.921515 0.807165 1.258241 14 1 0 -1.252320 1.468411 1.781360 15 1 0 -2.927576 0.984533 1.594978 16 6 0 -1.550278 -0.682582 1.539820 17 1 0 -0.659979 -0.735369 2.141486 18 1 0 -2.365847 -1.153963 2.058866 19 6 0 1.500444 1.222751 -0.107609 20 6 0 2.253277 -0.782359 0.176392 21 8 0 1.295561 2.452843 -0.114109 22 8 0 2.974839 -1.756028 0.211684 23 8 0 2.485403 0.549793 0.458366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2645506 0.6168413 0.5157503 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 769.1675983486 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.007729 -0.003928 -0.006728 Ang= 1.26 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.422867622 A.U. after 16 cycles NFock= 16 Conv=0.90D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005665058 0.007743249 -0.004835963 2 1 -0.001595388 0.013321390 -0.000231425 3 6 -0.006733747 0.003533541 -0.003824400 4 1 0.000131894 0.012179373 -0.001252379 5 6 0.111553256 -0.002263214 -0.055594086 6 1 -0.025920143 -0.020827667 0.008020221 7 6 -0.055456742 0.029154944 -0.040663090 8 1 0.018250247 -0.023588988 0.015585240 9 6 0.037409031 -0.030360170 0.024271714 10 1 0.003293437 0.011885343 -0.012567951 11 6 -0.055288702 -0.049988990 0.010833652 12 1 -0.003814923 0.003341825 -0.011101908 13 6 -0.015311624 0.025247558 -0.021029123 14 1 0.001822077 -0.002755861 -0.003575604 15 1 0.006729951 -0.000493610 0.002752044 16 6 0.014492750 0.036993722 0.005762430 17 1 -0.006322367 0.003587570 -0.000749005 18 1 -0.006613000 -0.001119752 0.000400053 19 6 0.151891817 -0.022631189 0.082067104 20 6 -0.099720688 0.027894734 0.080858411 21 8 -0.084060726 0.008061492 -0.023568957 22 8 0.050420530 -0.019205604 -0.036632454 23 8 -0.040821997 -0.009709696 -0.014924523 ------------------------------------------------------------------- Cartesian Forces: Max 0.151891817 RMS 0.037606799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.081105228 RMS 0.017868830 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 --- -0.40012 -0.03759 0.00043 0.00208 0.00406 Eigenvalues --- 0.00742 0.01135 0.01447 0.01772 0.01916 Eigenvalues --- 0.02295 0.02375 0.02664 0.02975 0.04011 Eigenvalues --- 0.04425 0.04456 0.04648 0.04721 0.05005 Eigenvalues --- 0.05280 0.05494 0.05980 0.06967 0.07255 Eigenvalues --- 0.07720 0.08268 0.08637 0.09124 0.09634 Eigenvalues --- 0.10710 0.12099 0.12936 0.13340 0.14232 Eigenvalues --- 0.14416 0.15784 0.18195 0.19974 0.21590 Eigenvalues --- 0.22532 0.25026 0.25467 0.27735 0.30444 Eigenvalues --- 0.34028 0.34612 0.36935 0.38012 0.38174 Eigenvalues --- 0.39701 0.39958 0.40083 0.40112 0.40469 Eigenvalues --- 0.40636 0.40677 0.40963 0.43384 0.45356 Eigenvalues --- 0.46575 0.67042 0.71774 Eigenvectors required to have negative eigenvalues: R8 D49 D9 R7 D12 1 -0.46452 -0.27048 0.26706 0.23701 0.22104 A22 A10 D51 D50 R3 1 0.21365 -0.20017 -0.18317 -0.16233 0.15199 RFO step: Lambda0=7.423267326D-03 Lambda=-1.44870714D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.06167325 RMS(Int)= 0.00172844 Iteration 2 RMS(Cart)= 0.00213587 RMS(Int)= 0.00049936 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00049936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02704 0.00006 0.00000 0.00020 0.00020 2.02724 R2 2.62572 0.02637 0.00000 0.03320 0.03330 2.65902 R3 2.58632 0.00960 0.00000 -0.01308 -0.01334 2.57298 R4 2.02565 -0.00043 0.00000 -0.00028 -0.00028 2.02537 R5 2.57152 0.00131 0.00000 -0.02026 -0.01989 2.55162 R6 2.03740 -0.00370 0.00000 -0.00430 -0.00430 2.03310 R7 2.69742 -0.01202 0.00000 -0.04691 -0.04652 2.65090 R8 4.86091 -0.03549 0.00000 0.16759 0.16759 5.02850 R9 3.16279 -0.04225 0.00000 -0.08924 -0.08915 3.07363 R10 2.03505 -0.00256 0.00000 -0.00347 -0.00347 2.03158 R11 2.95271 -0.02948 0.00000 -0.02994 -0.02984 2.92287 R12 2.03284 0.00296 0.00000 0.00140 0.00140 2.03424 R13 2.90526 0.00375 0.00000 -0.00315 -0.00355 2.90171 R14 2.02993 0.00294 0.00000 0.00117 0.00117 2.03110 R15 2.98432 -0.02676 0.00000 -0.03112 -0.03079 2.95354 R16 2.03418 0.00383 0.00000 0.00283 0.00283 2.03700 R17 2.03267 0.00359 0.00000 0.00245 0.00245 2.03513 R18 2.94970 0.01159 0.00000 0.00583 0.00571 2.95541 R19 2.03303 0.00302 0.00000 0.00256 0.00256 2.03560 R20 2.03245 0.00343 0.00000 0.00309 0.00309 2.03554 R21 2.35659 -0.08111 0.00000 -0.12377 -0.12377 2.23282 R22 2.49511 0.04327 0.00000 0.03027 0.02998 2.52509 R23 2.29112 -0.04290 0.00000 0.06494 0.06494 2.35606 R24 2.61030 0.00107 0.00000 -0.01216 -0.01247 2.59783 A1 2.13717 -0.00090 0.00000 -0.00864 -0.00861 2.12856 A2 2.11902 0.00132 0.00000 -0.00011 -0.00007 2.11896 A3 2.02689 -0.00052 0.00000 0.00851 0.00830 2.03519 A4 2.14020 0.00287 0.00000 -0.00812 -0.00843 2.13178 A5 2.02069 -0.00672 0.00000 0.00409 0.00446 2.02515 A6 2.12149 0.00358 0.00000 0.00317 0.00286 2.12435 A7 1.94377 0.00950 0.00000 0.02005 0.01910 1.96288 A8 2.07865 -0.00226 0.00000 -0.01958 -0.01930 2.05935 A9 1.92155 0.00142 0.00000 0.02344 0.02254 1.94408 A10 1.55976 -0.02327 0.00000 -0.03157 -0.03171 1.52806 A11 1.71563 0.02724 0.00000 0.03222 0.03224 1.74787 A12 2.14773 -0.00604 0.00000 -0.01559 -0.01536 2.13237 A13 2.00006 0.00961 0.00000 0.03090 0.03016 2.03022 A14 1.88130 0.00744 0.00000 0.00671 0.00713 1.88843 A15 1.91528 0.00345 0.00000 0.02178 0.02063 1.93592 A16 1.95337 0.00673 0.00000 0.01675 0.01662 1.96999 A17 1.98665 0.01000 0.00000 0.02096 0.01947 2.00613 A18 1.94489 0.00595 0.00000 0.00965 0.00923 1.95412 A19 1.91860 -0.02009 0.00000 -0.03647 -0.03667 1.88193 A20 1.95890 0.00041 0.00000 0.02230 0.02158 1.98047 A21 2.04363 0.02412 0.00000 0.02892 0.02637 2.07000 A22 1.63272 0.02259 0.00000 0.02328 0.02420 1.65691 A23 1.88260 -0.03107 0.00000 -0.06471 -0.06482 1.81778 A24 1.98048 -0.00116 0.00000 0.01453 0.01371 1.99419 A25 1.91309 -0.00189 0.00000 -0.00099 -0.00083 1.91226 A26 1.89654 -0.00122 0.00000 -0.00455 -0.00461 1.89194 A27 1.91952 0.00106 0.00000 0.00475 0.00453 1.92406 A28 1.90501 -0.00140 0.00000 -0.00222 -0.00225 1.90276 A29 1.92918 0.00129 0.00000 0.00321 0.00333 1.93252 A30 1.90007 0.00212 0.00000 -0.00039 -0.00040 1.89966 A31 1.88489 0.00248 0.00000 0.01395 0.01449 1.89938 A32 1.99767 -0.00125 0.00000 -0.00850 -0.00883 1.98883 A33 1.83989 -0.00593 0.00000 -0.00540 -0.00548 1.83441 A34 1.92254 -0.00367 0.00000 0.00055 0.00050 1.92304 A35 1.90181 0.00923 0.00000 0.00193 0.00171 1.90353 A36 1.91359 -0.00021 0.00000 -0.00220 -0.00216 1.91143 A37 2.03692 0.05575 0.00000 0.08118 0.08106 2.11798 A38 1.99106 -0.03372 0.00000 -0.04170 -0.04174 1.94932 A39 2.24919 -0.02076 0.00000 -0.03634 -0.03657 2.21261 A40 1.96219 0.06659 0.00000 0.04499 0.04488 2.00707 A41 1.97055 -0.02756 0.00000 -0.01860 -0.01862 1.95193 A42 2.30306 -0.03499 0.00000 -0.01789 -0.01815 2.28491 A43 1.85321 0.02719 0.00000 0.02104 0.02064 1.87385 D1 0.01541 0.00510 0.00000 0.00951 0.00944 0.02485 D2 3.11457 -0.00187 0.00000 -0.01332 -0.01353 3.10103 D3 -3.11077 0.01224 0.00000 0.02685 0.02674 -3.08403 D4 -0.01161 0.00527 0.00000 0.00402 0.00376 -0.00784 D5 0.02875 0.00194 0.00000 0.01606 0.01588 0.04464 D6 2.25348 0.02444 0.00000 0.06160 0.06150 2.31498 D7 -3.12808 -0.00514 0.00000 -0.00117 -0.00139 -3.12948 D8 -0.90335 0.01735 0.00000 0.04437 0.04422 -0.85913 D9 -1.30399 0.02485 0.00000 0.04802 0.04851 -1.25548 D10 -3.09592 0.00817 0.00000 0.02857 0.02918 -3.06673 D11 0.85154 -0.01602 0.00000 -0.04900 -0.04937 0.80217 D12 1.79566 0.01795 0.00000 0.02516 0.02534 1.82100 D13 0.00374 0.00127 0.00000 0.00570 0.00602 0.00976 D14 -2.33199 -0.02292 0.00000 -0.07186 -0.07253 -2.40453 D15 0.00734 -0.00252 0.00000 -0.00328 -0.00338 0.00396 D16 -2.13027 -0.01897 0.00000 -0.05712 -0.05776 -2.18802 D17 -2.10788 0.00833 0.00000 0.02793 0.02818 -2.07970 D18 2.03770 -0.00812 0.00000 -0.02591 -0.02619 2.01151 D19 2.02257 0.01609 0.00000 0.04636 0.04701 2.06958 D20 -0.11504 -0.00036 0.00000 -0.00748 -0.00736 -0.12239 D21 -0.95900 -0.00579 0.00000 -0.02571 -0.02443 -0.98343 D22 1.05163 -0.00044 0.00000 -0.00011 -0.00005 1.05158 D23 3.07722 0.00006 0.00000 0.00990 0.00863 3.08585 D24 1.03525 -0.00932 0.00000 -0.02606 -0.02499 1.01026 D25 3.04587 -0.00396 0.00000 -0.00046 -0.00060 3.04527 D26 -1.21171 -0.00346 0.00000 0.00955 0.00807 -1.20364 D27 2.77184 0.00739 0.00000 -0.00979 -0.00837 2.76347 D28 -1.50072 0.01274 0.00000 0.01582 0.01602 -1.48471 D29 0.52487 0.01325 0.00000 0.02582 0.02469 0.54956 D30 -0.76911 0.01784 0.00000 0.03094 0.03121 -0.73790 D31 2.08694 0.02279 0.00000 0.05217 0.05264 2.13958 D32 -2.80162 -0.00639 0.00000 -0.01510 -0.01570 -2.81732 D33 0.05443 -0.00144 0.00000 0.00614 0.00573 0.06016 D34 1.82906 0.00485 0.00000 0.00478 0.00467 1.83373 D35 -1.59808 0.00980 0.00000 0.02602 0.02610 -1.57198 D36 -3.07914 0.00292 0.00000 0.02402 0.02474 -3.05440 D37 0.16958 -0.00678 0.00000 -0.00114 -0.00113 0.16845 D38 1.01511 -0.01625 0.00000 -0.03306 -0.03276 0.98235 D39 -2.01936 -0.02595 0.00000 -0.05823 -0.05863 -2.07799 D40 3.06200 -0.01268 0.00000 -0.03292 -0.03296 3.02904 D41 -1.14069 -0.01622 0.00000 -0.03891 -0.03889 -1.17958 D42 0.93759 -0.01375 0.00000 -0.03933 -0.03950 0.89808 D43 -0.99208 0.01009 0.00000 0.01603 0.01600 -0.97608 D44 1.08842 0.00656 0.00000 0.01004 0.01006 1.09848 D45 -3.11649 0.00903 0.00000 0.00962 0.00945 -3.10704 D46 -0.70925 0.01133 0.00000 0.04438 0.04490 -0.66435 D47 -2.85729 0.01506 0.00000 0.03897 0.03942 -2.81787 D48 1.32168 0.02016 0.00000 0.05044 0.05092 1.37260 D49 1.46454 -0.02400 0.00000 -0.03780 -0.03786 1.42668 D50 -0.68350 -0.02026 0.00000 -0.04321 -0.04334 -0.72685 D51 -2.78772 -0.01516 0.00000 -0.03174 -0.03184 -2.81956 D52 -3.03541 -0.01404 0.00000 -0.03767 -0.03779 -3.07320 D53 1.09974 -0.01030 0.00000 -0.04308 -0.04327 1.05646 D54 -1.00448 -0.00520 0.00000 -0.03161 -0.03177 -1.03625 D55 -0.14872 -0.00286 0.00000 -0.00585 -0.00558 -0.15430 D56 2.04441 -0.00516 0.00000 -0.00661 -0.00637 2.03804 D57 -2.13892 -0.00189 0.00000 -0.00777 -0.00764 -2.14656 D58 -2.26352 -0.00203 0.00000 -0.00983 -0.00974 -2.27325 D59 -0.07039 -0.00433 0.00000 -0.01059 -0.01052 -0.08091 D60 2.02947 -0.00106 0.00000 -0.01175 -0.01180 2.01767 D61 1.92739 -0.00243 0.00000 -0.00882 -0.00875 1.91864 D62 -2.16266 -0.00474 0.00000 -0.00958 -0.00954 -2.17220 D63 -0.06281 -0.00146 0.00000 -0.01074 -0.01081 -0.07362 D64 -0.12521 0.00360 0.00000 0.00360 0.00330 -0.12191 D65 3.13937 -0.01309 0.00000 -0.03399 -0.03305 3.10633 D66 0.04447 -0.00055 0.00000 -0.00409 -0.00368 0.04079 D67 2.82836 0.02779 0.00000 0.03590 0.03557 2.86393 Item Value Threshold Converged? Maximum Force 0.081105 0.000450 NO RMS Force 0.017869 0.000300 NO Maximum Displacement 0.320678 0.001800 NO RMS Displacement 0.062112 0.001200 NO Predicted change in Energy=-5.022290D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.738977 0.939843 1.358033 2 1 0 -1.146662 1.074753 2.242224 3 6 0 -3.141488 0.838673 1.409402 4 1 0 -3.685261 0.913825 2.329932 5 6 0 -3.636446 3.073988 -1.011802 6 1 0 -4.025476 3.935703 -0.498381 7 6 0 -2.240353 2.977250 -0.914830 8 1 0 -1.746782 3.749988 -0.353551 9 6 0 -1.169373 0.897421 0.122073 10 1 0 -0.095655 0.967663 0.153578 11 6 0 -3.770968 0.719556 0.220801 12 1 0 -4.842699 0.718879 0.302115 13 6 0 -1.643310 -0.259044 -0.769998 14 1 0 -1.227919 -0.146232 -1.758262 15 1 0 -1.290531 -1.183279 -0.344393 16 6 0 -3.205833 -0.293137 -0.826990 17 1 0 -3.544952 -0.115531 -1.833863 18 1 0 -3.548937 -1.259355 -0.496869 19 6 0 -1.662334 2.879335 -2.346137 20 6 0 -3.802367 3.218697 -2.623328 21 8 0 -0.509327 2.700791 -2.532606 22 8 0 -4.896730 3.681634 -3.000815 23 8 0 -2.594820 3.118928 -3.272719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072768 0.000000 3 C 1.407094 2.174547 0.000000 4 H 2.175612 2.545206 1.071780 0.000000 5 C 3.710940 4.559018 3.332243 3.979431 0.000000 6 H 4.201133 4.897296 3.743349 4.152932 1.075870 7 C 3.093268 3.844819 3.284449 4.107792 1.402796 8 H 3.290364 3.775589 3.678174 4.359198 2.112131 9 C 1.361560 2.127675 2.355824 3.347328 3.479880 10 H 2.037643 2.340625 3.297094 4.198176 4.281578 11 C 2.338977 3.331560 1.350261 2.119792 2.660969 12 H 3.285860 4.189433 2.033360 2.343012 2.954313 13 C 2.444381 3.331539 2.863443 3.892910 3.891036 14 H 3.339466 4.183455 3.829606 4.886264 4.089990 15 H 2.758080 3.436568 3.254248 4.157474 4.906432 16 C 2.906240 3.940987 2.507306 3.413614 3.399576 17 H 3.816223 4.876787 3.404711 4.291439 3.295025 18 H 3.398983 4.326848 2.863844 3.568206 4.364708 19 C 4.181911 4.957367 4.522861 5.460869 2.390703 20 C 5.030107 5.943303 4.729078 5.464516 1.626495 21 O 4.444102 5.084210 5.092659 6.076518 3.497284 22 O 6.040560 6.953293 5.532930 6.127421 2.431815 23 O 5.188905 6.057260 5.236474 6.118924 2.489729 6 7 8 9 10 6 H 0.000000 7 C 2.068508 0.000000 8 H 2.290832 1.075068 0.000000 9 C 4.215856 2.558878 2.949027 0.000000 10 H 4.967675 3.127245 3.274864 1.076474 0.000000 11 C 3.305389 2.954593 3.689272 2.609537 3.684291 12 H 3.414177 3.654230 4.382034 3.682067 4.755879 13 C 4.831603 3.294090 4.031931 1.535519 2.180146 14 H 5.106448 3.390064 4.174082 2.151348 2.485541 15 H 5.805826 4.305527 4.954329 2.135786 2.510429 16 C 4.320056 3.411055 4.324331 2.542699 3.496332 17 H 4.292658 3.480214 4.512978 3.239619 4.125637 18 H 5.216869 4.453751 5.325582 3.270641 4.160269 19 C 3.180339 1.546718 2.176136 3.203601 3.515330 20 C 2.253725 2.327477 3.107987 4.456254 5.149569 21 O 4.245748 2.385389 2.716687 3.276450 3.223420 22 O 2.661918 3.450192 4.115197 5.603344 6.353436 23 O 3.226584 2.388590 3.104665 4.300186 4.755341 11 12 13 14 15 11 C 0.000000 12 H 1.074811 0.000000 13 C 2.542886 3.513097 0.000000 14 H 3.336672 4.249730 1.077934 0.000000 15 H 3.176916 4.080941 1.076942 1.754541 0.000000 16 C 1.562943 2.231230 1.563933 2.191117 2.166479 17 H 2.229372 2.634917 2.183723 2.318469 2.905343 18 H 2.116705 2.495117 2.169478 2.866580 2.264825 19 C 3.962343 4.668569 3.511979 3.112615 4.544233 20 C 3.786259 3.986176 4.493443 4.324218 5.557000 21 O 4.705831 5.544522 3.626751 3.036696 4.525987 22 O 4.518855 4.437362 5.575860 5.445793 6.612762 23 O 4.398294 4.857225 4.310414 3.850099 5.365188 16 17 18 19 20 16 C 0.000000 17 H 1.077191 0.000000 18 H 1.077162 1.759518 0.000000 19 C 3.841195 3.574339 4.909972 0.000000 20 C 3.989444 3.436072 4.963769 2.184431 0.000000 21 O 4.375371 4.199396 5.391309 1.181555 3.334751 22 O 4.835644 4.196134 5.700848 3.396116 1.246771 23 O 4.242301 3.665349 5.271152 1.336221 1.374711 21 22 23 21 O 0.000000 22 O 4.520019 0.000000 23 O 2.252085 2.385238 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.562228 0.191006 -1.009352 2 1 0 -3.235957 0.529928 -1.772275 3 6 0 -2.385165 -1.175773 -0.725664 4 1 0 -2.897075 -1.942553 -1.272206 5 6 0 0.942249 -1.010685 -0.795677 6 1 0 1.211517 -1.519200 -1.704745 7 6 0 0.528706 0.310392 -1.022773 8 1 0 0.528079 0.640531 -2.045895 9 6 0 -1.804421 1.065830 -0.292236 10 1 0 -1.996262 2.093526 -0.548819 11 6 0 -1.472055 -1.470365 0.224414 12 1 0 -1.317113 -2.525689 0.356714 13 6 0 -1.818581 0.840851 1.226646 14 1 0 -1.108399 1.502043 1.696122 15 1 0 -2.805119 1.067016 1.594609 16 6 0 -1.486617 -0.651608 1.555661 17 1 0 -0.569334 -0.713256 2.117026 18 1 0 -2.291858 -1.071728 2.134768 19 6 0 1.390633 1.244642 -0.141527 20 6 0 2.243415 -0.746121 0.143717 21 8 0 1.178431 2.405652 -0.085849 22 8 0 3.040888 -1.701423 0.220355 23 8 0 2.408920 0.589567 0.423676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2807316 0.6335795 0.5291120 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 775.5743202229 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.59D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.009767 -0.004560 -0.006574 Ang= 1.45 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.463631548 A.U. after 17 cycles NFock= 17 Conv=0.42D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348198 0.006041744 -0.004251563 2 1 -0.002239174 0.012825607 -0.000425927 3 6 0.000148165 0.003555710 -0.002941910 4 1 -0.000007191 0.011599258 -0.001352374 5 6 0.095320892 0.004024187 -0.049278042 6 1 -0.026384280 -0.020213614 0.008306997 7 6 -0.040777192 0.032992380 -0.035008122 8 1 0.013923763 -0.023347608 0.015797452 9 6 0.035966068 -0.031354947 0.023132515 10 1 0.001649159 0.011220865 -0.011343617 11 6 -0.047522450 -0.049030487 0.012452135 12 1 -0.002931264 0.003556464 -0.010281350 13 6 -0.016131089 0.023687141 -0.018279925 14 1 0.001161918 -0.002626655 -0.002830755 15 1 0.006005554 0.000082809 0.002029070 16 6 0.013157843 0.032895045 0.004168454 17 1 -0.005654024 0.002291400 -0.000093217 18 1 -0.005110891 -0.001430255 -0.000769446 19 6 0.041084177 -0.013812320 0.074326986 20 6 -0.126779220 0.045551828 0.050912210 21 8 0.017350852 -0.002544849 -0.027707145 22 8 0.089936826 -0.038707025 -0.010670336 23 8 -0.041820244 -0.007256677 -0.015892090 ------------------------------------------------------------------- Cartesian Forces: Max 0.126779220 RMS 0.031757464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090084351 RMS 0.015370602 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 --- -0.39832 -0.08704 -0.00766 0.00206 0.00369 Eigenvalues --- 0.00739 0.01034 0.01423 0.01850 0.01884 Eigenvalues --- 0.02294 0.02407 0.02626 0.03041 0.04007 Eigenvalues --- 0.04388 0.04450 0.04630 0.04643 0.04975 Eigenvalues --- 0.05312 0.05520 0.05953 0.06990 0.07284 Eigenvalues --- 0.08212 0.08469 0.09036 0.09562 0.10681 Eigenvalues --- 0.11634 0.12906 0.13175 0.14115 0.14388 Eigenvalues --- 0.15663 0.17438 0.19154 0.19880 0.22285 Eigenvalues --- 0.23761 0.25258 0.26510 0.27969 0.30714 Eigenvalues --- 0.34028 0.36753 0.37915 0.37990 0.39701 Eigenvalues --- 0.39954 0.40079 0.40107 0.40463 0.40632 Eigenvalues --- 0.40674 0.40959 0.43150 0.45252 0.46418 Eigenvalues --- 0.50887 0.67537 0.71699 Eigenvectors required to have negative eigenvalues: R8 D49 D9 R7 D12 1 0.47073 0.27062 -0.26805 -0.23607 -0.22117 A22 A10 D51 D50 R3 1 -0.21533 0.20056 0.18294 0.16311 -0.14990 RFO step: Lambda0=3.443882110D-03 Lambda=-1.68049101D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.07946957 RMS(Int)= 0.00247710 Iteration 2 RMS(Cart)= 0.00301469 RMS(Int)= 0.00070171 Iteration 3 RMS(Cart)= 0.00000686 RMS(Int)= 0.00070169 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02724 0.00003 0.00000 0.00007 0.00007 2.02731 R2 2.65902 0.01850 0.00000 0.02878 0.02890 2.68792 R3 2.57298 0.00802 0.00000 -0.01059 -0.01087 2.56210 R4 2.02537 -0.00034 0.00000 -0.00026 -0.00026 2.02511 R5 2.55162 0.00335 0.00000 -0.01193 -0.01154 2.54009 R6 2.03310 -0.00269 0.00000 -0.00359 -0.00359 2.02951 R7 2.65090 -0.00665 0.00000 -0.03327 -0.03279 2.61811 R8 5.02850 -0.02452 0.00000 0.11445 0.11445 5.14295 R9 3.07363 -0.03678 0.00000 -0.10350 -0.10330 2.97033 R10 2.03158 -0.00214 0.00000 -0.00519 -0.00519 2.02640 R11 2.92287 -0.01979 0.00000 -0.03795 -0.03783 2.88504 R12 2.03424 0.00205 0.00000 0.00002 0.00002 2.03426 R13 2.90171 0.00235 0.00000 -0.00841 -0.00886 2.89285 R14 2.03110 0.00214 0.00000 0.00133 0.00133 2.03243 R15 2.95354 -0.02035 0.00000 -0.03229 -0.03193 2.92161 R16 2.03700 0.00277 0.00000 0.00260 0.00260 2.03960 R17 2.03513 0.00270 0.00000 0.00281 0.00281 2.03793 R18 2.95541 0.00835 0.00000 0.00347 0.00334 2.95874 R19 2.03560 0.00224 0.00000 0.00268 0.00268 2.03828 R20 2.03554 0.00268 0.00000 0.00350 0.00350 2.03904 R21 2.23282 0.02169 0.00000 0.10001 0.10001 2.33283 R22 2.52509 0.03937 0.00000 0.02079 0.02032 2.54542 R23 2.35606 -0.09008 0.00000 -0.11556 -0.11556 2.24050 R24 2.59783 -0.00181 0.00000 0.00757 0.00719 2.60502 A1 2.12856 -0.00114 0.00000 -0.00900 -0.00897 2.11959 A2 2.11896 0.00105 0.00000 -0.00092 -0.00088 2.11807 A3 2.03519 -0.00010 0.00000 0.00926 0.00897 2.04416 A4 2.13178 0.00131 0.00000 -0.00999 -0.01032 2.12146 A5 2.02515 -0.00412 0.00000 0.00588 0.00623 2.03138 A6 2.12435 0.00244 0.00000 0.00260 0.00225 2.12660 A7 1.96288 0.00810 0.00000 0.02730 0.02625 1.98913 A8 2.05935 -0.00369 0.00000 -0.02757 -0.02730 2.03204 A9 1.94408 0.00259 0.00000 0.03115 0.02916 1.97324 A10 1.52806 -0.01645 0.00000 -0.02125 -0.02135 1.50671 A11 1.74787 0.02104 0.00000 0.03494 0.03501 1.78288 A12 2.13237 -0.00658 0.00000 -0.03056 -0.03046 2.10191 A13 2.03022 0.00820 0.00000 0.03810 0.03692 2.06714 A14 1.88843 0.00633 0.00000 0.00338 0.00379 1.89222 A15 1.93592 0.00362 0.00000 0.02811 0.02650 1.96241 A16 1.96999 0.00624 0.00000 0.02346 0.02289 1.99288 A17 2.00613 0.00797 0.00000 0.02578 0.02381 2.02993 A18 1.95412 0.00483 0.00000 0.01279 0.01183 1.96596 A19 1.88193 -0.01614 0.00000 -0.04032 -0.04045 1.84148 A20 1.98047 0.00103 0.00000 0.02307 0.02249 2.00296 A21 2.07000 0.01744 0.00000 0.02712 0.02396 2.09396 A22 1.65691 0.01840 0.00000 0.03296 0.03376 1.69067 A23 1.81778 -0.02602 0.00000 -0.07327 -0.07336 1.74442 A24 1.99419 -0.00089 0.00000 0.01064 0.01000 2.00419 A25 1.91226 -0.00113 0.00000 0.00005 0.00021 1.91247 A26 1.89194 -0.00173 0.00000 -0.00838 -0.00844 1.88350 A27 1.92406 0.00137 0.00000 0.00662 0.00637 1.93043 A28 1.90276 -0.00125 0.00000 -0.00328 -0.00332 1.89945 A29 1.93252 0.00105 0.00000 0.00352 0.00366 1.93618 A30 1.89966 0.00162 0.00000 0.00109 0.00107 1.90074 A31 1.89938 0.00276 0.00000 0.01660 0.01719 1.91657 A32 1.98883 -0.00177 0.00000 -0.01182 -0.01218 1.97665 A33 1.83441 -0.00417 0.00000 -0.00263 -0.00274 1.83167 A34 1.92304 -0.00237 0.00000 0.00098 0.00099 1.92402 A35 1.90353 0.00649 0.00000 0.00162 0.00132 1.90485 A36 1.91143 -0.00053 0.00000 -0.00445 -0.00441 1.90702 A37 2.11798 0.04157 0.00000 0.04382 0.04359 2.16157 A38 1.94932 -0.02848 0.00000 -0.03366 -0.03379 1.91553 A39 2.21261 -0.01223 0.00000 -0.00734 -0.00760 2.20502 A40 2.00707 0.05359 0.00000 0.09814 0.09803 2.10509 A41 1.95193 -0.01807 0.00000 -0.02040 -0.02044 1.93149 A42 2.28491 -0.03205 0.00000 -0.06425 -0.06533 2.21958 A43 1.87385 0.01971 0.00000 0.01623 0.01579 1.88965 D1 0.02485 0.00361 0.00000 0.00561 0.00553 0.03038 D2 3.10103 -0.00262 0.00000 -0.02011 -0.02033 3.08070 D3 -3.08403 0.01000 0.00000 0.02821 0.02813 -3.05590 D4 -0.00784 0.00376 0.00000 0.00250 0.00226 -0.00558 D5 0.04464 0.00145 0.00000 0.01225 0.01194 0.05658 D6 2.31498 0.02198 0.00000 0.07769 0.07770 2.39268 D7 -3.12948 -0.00494 0.00000 -0.01039 -0.01080 -3.14027 D8 -0.85913 0.01559 0.00000 0.05506 0.05496 -0.80417 D9 -1.25548 0.02041 0.00000 0.05161 0.05213 -1.20335 D10 -3.06673 0.00684 0.00000 0.02400 0.02473 -3.04201 D11 0.80217 -0.01506 0.00000 -0.05861 -0.05894 0.74323 D12 1.82100 0.01417 0.00000 0.02550 0.02567 1.84668 D13 0.00976 0.00059 0.00000 -0.00211 -0.00173 0.00802 D14 -2.40453 -0.02131 0.00000 -0.08472 -0.08540 -2.48992 D15 0.00396 -0.00226 0.00000 -0.00482 -0.00503 -0.00107 D16 -2.18802 -0.01871 0.00000 -0.07448 -0.07551 -2.26353 D17 -2.07970 0.00771 0.00000 0.02999 0.03035 -2.04934 D18 2.01151 -0.00874 0.00000 -0.03966 -0.04013 1.97138 D19 2.06958 0.01613 0.00000 0.06284 0.06367 2.13326 D20 -0.12239 -0.00032 0.00000 -0.00682 -0.00681 -0.12920 D21 -0.98343 -0.00592 0.00000 -0.03784 -0.03609 -1.01952 D22 1.05158 -0.00155 0.00000 -0.01001 -0.00962 1.04197 D23 3.08585 -0.00230 0.00000 -0.00437 -0.00569 3.08017 D24 1.01026 -0.00659 0.00000 -0.02376 -0.02258 0.98768 D25 3.04527 -0.00223 0.00000 0.00408 0.00389 3.04916 D26 -1.20364 -0.00297 0.00000 0.00971 0.00782 -1.19582 D27 2.76347 0.00744 0.00000 0.00194 0.00344 2.76691 D28 -1.48471 0.01181 0.00000 0.02978 0.02992 -1.45479 D29 0.54956 0.01106 0.00000 0.03541 0.03385 0.58341 D30 -0.73790 0.01587 0.00000 0.04204 0.04191 -0.69599 D31 2.13958 0.02117 0.00000 0.07416 0.07546 2.21504 D32 -2.81732 -0.00611 0.00000 -0.02180 -0.02381 -2.84113 D33 0.06016 -0.00081 0.00000 0.01031 0.00974 0.06990 D34 1.83373 0.00159 0.00000 -0.01202 -0.01299 1.82074 D35 -1.57198 0.00689 0.00000 0.02010 0.02056 -1.55141 D36 -3.05440 0.00397 0.00000 0.02772 0.02816 -3.02624 D37 0.16845 -0.00577 0.00000 -0.00658 -0.00618 0.16227 D38 0.98235 -0.01406 0.00000 -0.04459 -0.04469 0.93766 D39 -2.07799 -0.02380 0.00000 -0.07889 -0.07903 -2.15701 D40 3.02904 -0.01174 0.00000 -0.04307 -0.04314 2.98590 D41 -1.17958 -0.01492 0.00000 -0.05193 -0.05194 -1.23152 D42 0.89808 -0.01320 0.00000 -0.05181 -0.05206 0.84602 D43 -0.97608 0.00927 0.00000 0.02690 0.02689 -0.94919 D44 1.09848 0.00609 0.00000 0.01804 0.01809 1.11658 D45 -3.10704 0.00781 0.00000 0.01817 0.01798 -3.08907 D46 -0.66435 0.01132 0.00000 0.05110 0.05159 -0.61276 D47 -2.81787 0.01356 0.00000 0.04555 0.04595 -2.77192 D48 1.37260 0.01799 0.00000 0.05948 0.05991 1.43252 D49 1.42668 -0.01907 0.00000 -0.04114 -0.04120 1.38548 D50 -0.72685 -0.01683 0.00000 -0.04669 -0.04684 -0.77368 D51 -2.81956 -0.01240 0.00000 -0.03276 -0.03288 -2.85243 D52 -3.07320 -0.01158 0.00000 -0.03712 -0.03708 -3.11028 D53 1.05646 -0.00935 0.00000 -0.04267 -0.04272 1.01375 D54 -1.03625 -0.00491 0.00000 -0.02874 -0.02876 -1.06500 D55 -0.15430 -0.00143 0.00000 -0.00030 0.00001 -0.15429 D56 2.03804 -0.00337 0.00000 -0.00302 -0.00272 2.03532 D57 -2.14656 -0.00140 0.00000 -0.00687 -0.00671 -2.15328 D58 -2.27325 -0.00162 0.00000 -0.00712 -0.00703 -2.28028 D59 -0.08091 -0.00355 0.00000 -0.00984 -0.00976 -0.09067 D60 2.01767 -0.00159 0.00000 -0.01369 -0.01375 2.00392 D61 1.91864 -0.00174 0.00000 -0.00592 -0.00586 1.91278 D62 -2.17220 -0.00368 0.00000 -0.00865 -0.00859 -2.18079 D63 -0.07362 -0.00172 0.00000 -0.01250 -0.01258 -0.08620 D64 -0.12191 0.00348 0.00000 0.01134 0.01055 -0.11136 D65 3.10633 -0.00991 0.00000 -0.02805 -0.02773 3.07860 D66 0.04079 -0.00103 0.00000 -0.01224 -0.01145 0.02933 D67 2.86393 0.02283 0.00000 0.06036 0.05760 2.92153 Item Value Threshold Converged? Maximum Force 0.090084 0.000450 NO RMS Force 0.015371 0.000300 NO Maximum Displacement 0.385104 0.001800 NO RMS Displacement 0.080615 0.001200 NO Predicted change in Energy=-6.378362D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.745537 0.983472 1.340126 2 1 0 -1.152931 1.166190 2.215539 3 6 0 -3.157236 0.828246 1.418861 4 1 0 -3.679887 0.915699 2.350316 5 6 0 -3.617768 3.080701 -1.006863 6 1 0 -4.018595 3.927804 -0.482300 7 6 0 -2.245475 2.938233 -0.880495 8 1 0 -1.709440 3.657114 -0.292486 9 6 0 -1.188728 0.956503 0.104228 10 1 0 -0.119001 1.076858 0.099759 11 6 0 -3.807459 0.675496 0.252400 12 1 0 -4.879754 0.656971 0.333467 13 6 0 -1.659705 -0.162862 -0.827784 14 1 0 -1.273039 0.006889 -1.821052 15 1 0 -1.263754 -1.093946 -0.454538 16 6 0 -3.223114 -0.246167 -0.842745 17 1 0 -3.599054 -0.026324 -1.829527 18 1 0 -3.527055 -1.242045 -0.559696 19 6 0 -1.648236 2.764076 -2.274692 20 6 0 -3.798006 3.179879 -2.565173 21 8 0 -0.461659 2.497002 -2.485992 22 8 0 -4.800997 3.607376 -3.030956 23 8 0 -2.590771 3.003184 -3.206786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072807 0.000000 3 C 1.422388 2.183149 0.000000 4 H 2.183296 2.542914 1.071643 0.000000 5 C 3.662237 4.486050 3.342122 3.995215 0.000000 6 H 4.142115 4.808001 3.736791 4.148640 1.073969 7 C 3.000365 3.730847 3.251214 4.072631 1.385444 8 H 3.132904 3.578351 3.609337 4.287472 2.117617 9 C 1.355806 2.122001 2.370598 3.354467 3.412767 10 H 2.047645 2.356590 3.321552 4.215552 4.181073 11 C 2.351493 3.337845 1.344155 2.115472 2.721532 12 H 3.308063 4.206032 2.043156 2.360996 3.043610 13 C 2.453831 3.359318 2.876162 3.917237 3.792991 14 H 3.342157 4.201484 3.836908 4.900935 3.950821 15 H 2.787220 3.499972 3.284771 4.212312 4.824326 16 C 2.908637 3.953923 2.504708 3.428441 3.354212 17 H 3.808138 4.875260 3.387849 4.285444 3.214146 18 H 3.425793 4.374699 2.887484 3.625932 4.346760 19 C 4.030748 4.791737 4.434733 5.379108 2.363621 20 C 4.928306 5.822935 4.670470 5.413178 1.571831 21 O 4.310255 4.934907 5.029787 6.020580 3.534056 22 O 5.943658 6.840576 5.497853 6.120466 2.402992 23 O 5.046590 5.902842 5.142748 6.035326 2.429074 6 7 8 9 10 6 H 0.000000 7 C 2.069242 0.000000 8 H 2.332702 1.072323 0.000000 9 C 4.144972 2.452274 2.778816 0.000000 10 H 4.865543 2.991238 3.056316 1.076485 0.000000 11 C 3.340938 2.973756 3.686276 2.637930 3.713369 12 H 3.479284 3.690161 4.409486 3.710249 4.784944 13 C 4.734687 3.156374 3.857620 1.530831 2.184265 14 H 4.970303 3.228477 3.981344 2.148389 2.483174 15 H 5.727817 4.171772 4.774669 2.126543 2.515968 16 C 4.264357 3.331307 4.222510 2.545958 3.503459 17 H 4.198352 3.394325 4.415977 3.242689 4.129155 18 H 5.193740 4.384072 5.232293 3.277527 4.174569 19 C 3.191479 1.526700 2.174949 3.022867 3.289876 20 C 2.224053 2.303668 3.123294 4.344817 5.005960 21 O 4.325941 2.440144 2.777460 3.100161 2.969904 22 O 2.685233 3.406307 4.130305 5.468546 6.174624 23 O 3.211920 2.352675 3.114083 4.137323 4.555614 11 12 13 14 15 11 C 0.000000 12 H 1.075515 0.000000 13 C 2.546073 3.519850 0.000000 14 H 3.342084 4.251229 1.079308 0.000000 15 H 3.178226 4.094156 1.078428 1.754789 0.000000 16 C 1.546048 2.223418 1.565698 2.196342 2.169914 17 H 2.206899 2.604923 2.187053 2.326268 2.912737 18 H 2.101212 2.496757 2.173362 2.869049 2.270578 19 C 3.925634 4.656726 3.265063 2.819334 4.283120 20 C 3.769714 3.992162 4.331832 4.122748 5.398407 21 O 4.691593 5.554694 3.355569 2.702063 4.202983 22 O 4.512590 4.475537 5.379254 5.184001 6.422806 23 O 4.343321 4.824682 4.068216 3.554499 5.111000 16 17 18 19 20 16 C 0.000000 17 H 1.078611 0.000000 18 H 1.079014 1.759441 0.000000 19 C 3.686771 3.433685 4.745543 0.000000 20 C 3.877506 3.295527 4.863000 2.208797 0.000000 21 O 4.225029 4.079383 5.204589 1.234479 3.406436 22 O 4.704017 4.011468 5.589896 3.350074 1.185621 23 O 4.067780 3.477269 5.089763 1.346976 1.378517 21 22 23 21 O 0.000000 22 O 4.512180 0.000000 23 O 2.304101 2.298057 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513020 0.181148 -0.988788 2 1 0 -3.165532 0.512089 -1.773404 3 6 0 -2.389379 -1.196769 -0.658268 4 1 0 -2.922171 -1.953134 -1.199067 5 6 0 0.943756 -1.017080 -0.824700 6 1 0 1.174058 -1.557301 -1.723884 7 6 0 0.485463 0.271809 -1.044213 8 1 0 0.400107 0.618141 -2.055473 9 6 0 -1.722021 1.051860 -0.314702 10 1 0 -1.855015 2.081017 -0.601002 11 6 0 -1.489811 -1.504881 0.291784 12 1 0 -1.348290 -2.558733 0.453341 13 6 0 -1.649353 0.867112 1.203201 14 1 0 -0.879369 1.505509 1.608762 15 1 0 -2.599979 1.161008 1.619067 16 6 0 -1.379911 -0.632556 1.563489 17 1 0 -0.430852 -0.730739 2.066527 18 1 0 -2.165365 -0.987024 2.212862 19 6 0 1.292208 1.226430 -0.167472 20 6 0 2.201873 -0.770495 0.084691 21 8 0 1.042523 2.429727 -0.050544 22 8 0 3.020902 -1.616276 0.224491 23 8 0 2.325772 0.567763 0.391320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2877647 0.6664099 0.5520782 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.4245990844 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.35D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.005785 -0.007773 -0.002749 Ang= 1.15 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.507930040 A.U. after 16 cycles NFock= 16 Conv=0.83D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007731302 0.003667608 -0.001957254 2 1 -0.002715065 0.011385100 -0.000519005 3 6 0.007138573 0.004708690 -0.002478365 4 1 -0.000306616 0.010147720 -0.001427681 5 6 0.078101415 0.005431441 -0.033935104 6 1 -0.024065933 -0.018919102 0.008356703 7 6 -0.019824383 0.032989653 -0.027884922 8 1 0.009415103 -0.021082326 0.014147698 9 6 0.033348485 -0.030208803 0.019050644 10 1 -0.000288209 0.010671975 -0.010017051 11 6 -0.039918684 -0.043202461 0.012359342 12 1 -0.001899532 0.003368956 -0.008613965 13 6 -0.015974549 0.019979416 -0.014897378 14 1 0.000920623 -0.002474215 -0.001106430 15 1 0.004812857 0.000322847 0.001276048 16 6 0.011401865 0.027242209 0.002460823 17 1 -0.004624468 0.000919201 0.000378127 18 1 -0.003622016 -0.001528358 -0.001822429 19 6 0.098114336 -0.026278808 0.034964491 20 6 -0.043752385 0.014703697 0.056675322 21 8 -0.069347413 0.016151384 -0.005452791 22 8 0.003732768 -0.006086811 -0.028605888 23 8 -0.012915468 -0.011909015 -0.010950935 ------------------------------------------------------------------- Cartesian Forces: Max 0.098114336 RMS 0.024990092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069217392 RMS 0.011152454 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 --- -0.39610 -0.02821 -0.00197 0.00213 0.00388 Eigenvalues --- 0.00763 0.01345 0.01547 0.01858 0.01995 Eigenvalues --- 0.02292 0.02408 0.02803 0.03296 0.03985 Eigenvalues --- 0.04363 0.04456 0.04611 0.04622 0.04920 Eigenvalues --- 0.05271 0.05510 0.05900 0.06958 0.07269 Eigenvalues --- 0.08170 0.08543 0.09037 0.09554 0.10638 Eigenvalues --- 0.11709 0.12877 0.13132 0.14090 0.14354 Eigenvalues --- 0.15563 0.18092 0.19122 0.19947 0.22375 Eigenvalues --- 0.23707 0.25300 0.27113 0.28963 0.31202 Eigenvalues --- 0.33940 0.36644 0.37916 0.38003 0.39704 Eigenvalues --- 0.39951 0.40086 0.40104 0.40471 0.40629 Eigenvalues --- 0.40673 0.40962 0.43628 0.45228 0.46358 Eigenvalues --- 0.64596 0.71031 0.76820 Eigenvectors required to have negative eigenvalues: R8 D49 D9 R7 D12 1 -0.47011 -0.27203 0.27070 0.23573 0.22223 A22 A10 D51 D50 R3 1 0.21687 -0.20417 -0.18381 -0.16520 0.14779 RFO step: Lambda0=1.431757662D-03 Lambda=-9.12679937D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.06767516 RMS(Int)= 0.00206477 Iteration 2 RMS(Cart)= 0.00218288 RMS(Int)= 0.00090288 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00090287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02731 0.00002 0.00000 -0.00007 -0.00007 2.02725 R2 2.68792 0.00853 0.00000 0.00602 0.00603 2.69395 R3 2.56210 0.00759 0.00000 -0.00588 -0.00581 2.55629 R4 2.02511 -0.00026 0.00000 0.00000 0.00000 2.02511 R5 2.54009 0.00398 0.00000 0.00834 0.00829 2.54837 R6 2.02951 -0.00186 0.00000 -0.00482 -0.00482 2.02469 R7 2.61811 0.00026 0.00000 -0.01992 -0.01983 2.59828 R8 5.14295 -0.01528 0.00000 -0.19429 -0.19429 4.94866 R9 2.97033 -0.02150 0.00000 -0.11922 -0.11942 2.85091 R10 2.02640 -0.00167 0.00000 -0.00445 -0.00445 2.02195 R11 2.88504 -0.01391 0.00000 -0.04412 -0.04389 2.84116 R12 2.03426 0.00095 0.00000 -0.00117 -0.00117 2.03310 R13 2.89285 0.00146 0.00000 -0.01408 -0.01401 2.87884 R14 2.03243 0.00119 0.00000 0.00271 0.00271 2.03514 R15 2.92161 -0.01316 0.00000 -0.02336 -0.02343 2.89817 R16 2.03960 0.00096 0.00000 0.00090 0.00090 2.04050 R17 2.03793 0.00193 0.00000 0.00307 0.00307 2.04101 R18 2.95874 0.00498 0.00000 -0.00013 -0.00015 2.95859 R19 2.03828 0.00145 0.00000 0.00229 0.00229 2.04057 R20 2.03904 0.00195 0.00000 0.00253 0.00253 2.04157 R21 2.33283 -0.06922 0.00000 -0.04574 -0.04574 2.28709 R22 2.54542 0.01861 0.00000 0.02075 0.02081 2.56623 R23 2.24050 0.00589 0.00000 0.03445 0.03445 2.27495 R24 2.60502 0.00757 0.00000 -0.00854 -0.00874 2.59628 A1 2.11959 -0.00142 0.00000 -0.00376 -0.00366 2.11593 A2 2.11807 0.00071 0.00000 -0.00090 -0.00081 2.11727 A3 2.04416 0.00045 0.00000 0.00391 0.00360 2.04776 A4 2.12146 0.00021 0.00000 -0.00712 -0.00695 2.11450 A5 2.03138 -0.00166 0.00000 0.00726 0.00685 2.03823 A6 2.12660 0.00103 0.00000 -0.00108 -0.00089 2.12571 A7 1.98913 0.00559 0.00000 0.03011 0.03037 2.01950 A8 2.03204 -0.00572 0.00000 -0.05546 -0.05777 1.97427 A9 1.97324 0.00348 0.00000 0.03234 0.02736 2.00060 A10 1.50671 -0.00682 0.00000 0.05279 0.05487 1.56157 A11 1.78288 0.01411 0.00000 0.03052 0.03181 1.81469 A12 2.10191 -0.00705 0.00000 -0.05527 -0.05836 2.04355 A13 2.06714 0.00695 0.00000 0.03015 0.02959 2.09673 A14 1.89222 0.00312 0.00000 0.00050 0.00003 1.89225 A15 1.96241 0.00387 0.00000 0.02917 0.02778 1.99019 A16 1.99288 0.00555 0.00000 0.02418 0.02267 2.01555 A17 2.02993 0.00538 0.00000 0.03049 0.02925 2.05918 A18 1.96596 0.00353 0.00000 0.01399 0.01225 1.97820 A19 1.84148 -0.01299 0.00000 -0.01336 -0.01321 1.82826 A20 2.00296 0.00153 0.00000 0.00707 0.00723 2.01019 A21 2.09396 0.01100 0.00000 0.01206 0.01149 2.10544 A22 1.69067 0.01337 0.00000 0.01538 0.01529 1.70596 A23 1.74442 -0.01857 0.00000 -0.02047 -0.02029 1.72413 A24 2.00419 -0.00064 0.00000 -0.00724 -0.00713 1.99706 A25 1.91247 -0.00087 0.00000 0.00432 0.00424 1.91672 A26 1.88350 -0.00155 0.00000 -0.01221 -0.01209 1.87141 A27 1.93043 0.00116 0.00000 0.00576 0.00558 1.93601 A28 1.89945 -0.00121 0.00000 -0.00507 -0.00510 1.89435 A29 1.93618 0.00117 0.00000 0.00441 0.00452 1.94070 A30 1.90074 0.00121 0.00000 0.00212 0.00207 1.90281 A31 1.91657 0.00252 0.00000 0.01260 0.01223 1.92880 A32 1.97665 -0.00174 0.00000 -0.01231 -0.01218 1.96447 A33 1.83167 -0.00251 0.00000 0.00315 0.00315 1.83483 A34 1.92402 -0.00118 0.00000 0.00653 0.00672 1.93075 A35 1.90485 0.00394 0.00000 -0.00322 -0.00320 1.90164 A36 1.90702 -0.00084 0.00000 -0.00704 -0.00710 1.89992 A37 2.16157 0.02767 0.00000 0.05647 0.05614 2.21771 A38 1.91553 -0.01445 0.00000 -0.03105 -0.03118 1.88435 A39 2.20502 -0.01284 0.00000 -0.02357 -0.02391 2.18110 A40 2.10509 0.03852 0.00000 0.07331 0.07310 2.17819 A41 1.93149 -0.01481 0.00000 -0.00893 -0.01005 1.92144 A42 2.21958 -0.02126 0.00000 -0.04938 -0.05025 2.16932 A43 1.88965 0.01244 0.00000 0.01150 0.01127 1.90091 D1 0.03038 0.00197 0.00000 -0.01468 -0.01465 0.01573 D2 3.08070 -0.00322 0.00000 -0.02610 -0.02603 3.05467 D3 -3.05590 0.00731 0.00000 0.00073 0.00087 -3.05503 D4 -0.00558 0.00213 0.00000 -0.01069 -0.01051 -0.01610 D5 0.05658 0.00063 0.00000 -0.01044 -0.01078 0.04580 D6 2.39268 0.01826 0.00000 0.07193 0.07238 2.46506 D7 -3.14027 -0.00478 0.00000 -0.02593 -0.02641 3.11651 D8 -0.80417 0.01284 0.00000 0.05643 0.05676 -0.74741 D9 -1.20335 0.01458 0.00000 -0.00895 -0.00889 -1.21224 D10 -3.04201 0.00541 0.00000 -0.02256 -0.02247 -3.06448 D11 0.74323 -0.01268 0.00000 -0.03832 -0.03831 0.70492 D12 1.84668 0.00933 0.00000 -0.02075 -0.02069 1.82599 D13 0.00802 0.00016 0.00000 -0.03436 -0.03427 -0.02625 D14 -2.48992 -0.01793 0.00000 -0.05012 -0.05011 -2.54004 D15 -0.00107 -0.00219 0.00000 -0.01057 -0.00996 -0.01103 D16 -2.26353 -0.01693 0.00000 -0.07957 -0.07918 -2.34271 D17 -2.04934 0.00645 0.00000 0.02133 0.02155 -2.02779 D18 1.97138 -0.00830 0.00000 -0.04768 -0.04767 1.92372 D19 2.13326 0.01438 0.00000 0.06517 0.06550 2.19876 D20 -0.12920 -0.00037 0.00000 -0.00384 -0.00372 -0.13292 D21 -1.01952 -0.00585 0.00000 -0.05092 -0.04896 -1.06848 D22 1.04197 -0.00284 0.00000 -0.04130 -0.03928 1.00269 D23 3.08017 -0.00421 0.00000 -0.04944 -0.04746 3.03270 D24 0.98768 -0.00401 0.00000 0.00149 0.00138 0.98906 D25 3.04916 -0.00099 0.00000 0.01112 0.01107 3.06023 D26 -1.19582 -0.00237 0.00000 0.00298 0.00288 -1.19294 D27 2.76691 0.00796 0.00000 0.06467 0.06274 2.82965 D28 -1.45479 0.01098 0.00000 0.07429 0.07242 -1.38237 D29 0.58341 0.00960 0.00000 0.06615 0.06424 0.64765 D30 -0.69599 0.01185 0.00000 0.03973 0.04054 -0.65545 D31 2.21504 0.01833 0.00000 0.09424 0.09670 2.31174 D32 -2.84113 -0.00588 0.00000 -0.03364 -0.03592 -2.87705 D33 0.06990 0.00061 0.00000 0.02088 0.02024 0.09014 D34 1.82074 -0.00451 0.00000 -0.10094 -0.10226 1.71848 D35 -1.55141 0.00197 0.00000 -0.04642 -0.04610 -1.59751 D36 -3.02624 0.00383 0.00000 0.01711 0.01782 -3.00842 D37 0.16227 -0.00409 0.00000 -0.02260 -0.02192 0.14035 D38 0.93766 -0.01165 0.00000 -0.04903 -0.04880 0.88887 D39 -2.15701 -0.01958 0.00000 -0.08874 -0.08854 -2.24556 D40 2.98590 -0.00984 0.00000 -0.04392 -0.04420 2.94170 D41 -1.23152 -0.01268 0.00000 -0.05466 -0.05490 -1.28642 D42 0.84602 -0.01149 0.00000 -0.05620 -0.05656 0.78946 D43 -0.94919 0.00840 0.00000 0.04159 0.04169 -0.90750 D44 1.11658 0.00557 0.00000 0.03086 0.03099 1.14756 D45 -3.08907 0.00676 0.00000 0.02932 0.02933 -3.05974 D46 -0.61276 0.01035 0.00000 0.03052 0.03056 -0.58220 D47 -2.77192 0.01124 0.00000 0.02133 0.02138 -2.75054 D48 1.43252 0.01481 0.00000 0.03458 0.03455 1.46707 D49 1.38548 -0.01402 0.00000 0.00482 0.00480 1.39027 D50 -0.77368 -0.01313 0.00000 -0.00437 -0.00439 -0.77807 D51 -2.85243 -0.00956 0.00000 0.00888 0.00879 -2.84364 D52 -3.11028 -0.00850 0.00000 0.00979 0.00991 -3.10037 D53 1.01375 -0.00762 0.00000 0.00059 0.00073 1.01448 D54 -1.06500 -0.00404 0.00000 0.01385 0.01391 -1.05110 D55 -0.15429 -0.00076 0.00000 0.01783 0.01767 -0.13662 D56 2.03532 -0.00203 0.00000 0.01564 0.01561 2.05093 D57 -2.15328 -0.00132 0.00000 0.00897 0.00897 -2.14430 D58 -2.28028 -0.00124 0.00000 0.00542 0.00527 -2.27501 D59 -0.09067 -0.00250 0.00000 0.00322 0.00321 -0.08745 D60 2.00392 -0.00179 0.00000 -0.00344 -0.00342 2.00050 D61 1.91278 -0.00123 0.00000 0.00762 0.00747 1.92025 D62 -2.18079 -0.00250 0.00000 0.00543 0.00541 -2.17538 D63 -0.08620 -0.00179 0.00000 -0.00124 -0.00123 -0.08743 D64 -0.11136 0.00338 0.00000 0.03340 0.03214 -0.07923 D65 3.07860 -0.00615 0.00000 -0.01022 -0.00925 3.06935 D66 0.02933 -0.00235 0.00000 -0.03346 -0.03250 -0.00317 D67 2.92153 0.01459 0.00000 0.04628 0.04357 2.96510 Item Value Threshold Converged? Maximum Force 0.069217 0.000450 NO RMS Force 0.011152 0.000300 NO Maximum Displacement 0.351813 0.001800 NO RMS Displacement 0.068215 0.001200 NO Predicted change in Energy=-3.685539D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.752935 0.997303 1.342558 2 1 0 -1.179953 1.197830 2.227047 3 6 0 -3.171972 0.870925 1.393917 4 1 0 -3.705885 0.987121 2.315791 5 6 0 -3.566303 3.041679 -0.974000 6 1 0 -4.018120 3.844827 -0.427419 7 6 0 -2.199624 2.939516 -0.863326 8 1 0 -1.654857 3.642464 -0.268410 9 6 0 -1.167891 0.938283 0.124314 10 1 0 -0.099067 1.061016 0.117678 11 6 0 -3.811788 0.722011 0.216197 12 1 0 -4.886808 0.703639 0.277967 13 6 0 -1.660010 -0.120333 -0.854431 14 1 0 -1.256344 0.073566 -1.836976 15 1 0 -1.284466 -1.072893 -0.510750 16 6 0 -3.224560 -0.169528 -0.884890 17 1 0 -3.594115 0.086933 -1.866559 18 1 0 -3.549038 -1.170519 -0.640150 19 6 0 -1.626488 2.725811 -2.236746 20 6 0 -3.809481 3.079212 -2.462438 21 8 0 -0.477848 2.465600 -2.515464 22 8 0 -4.840289 3.421204 -2.981803 23 8 0 -2.629359 2.884682 -3.138494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072772 0.000000 3 C 1.425579 2.183830 0.000000 4 H 2.182040 2.536258 1.071642 0.000000 5 C 3.582487 4.397857 3.236464 3.881162 0.000000 6 H 4.046266 4.701912 3.588498 3.973560 1.071418 7 C 2.972818 3.691017 3.212425 4.023364 1.374953 8 H 3.098663 3.525489 3.570210 4.235051 2.124247 9 C 1.352729 2.118725 2.373345 3.353560 3.373862 10 H 2.059046 2.374125 3.332816 4.224488 4.139626 11 C 2.362911 3.346113 1.348541 2.118913 2.618719 12 H 3.322763 4.217098 2.052801 2.372271 2.962699 13 C 2.466680 3.385782 2.885081 3.932222 3.694126 14 H 3.348033 4.217355 3.839802 4.907169 3.858799 15 H 2.817787 3.558460 3.311928 4.253970 4.727693 16 C 2.913537 3.966641 2.505648 3.437131 3.230570 17 H 3.810138 4.880561 3.379874 4.279589 3.086739 18 H 3.443337 4.409360 2.906389 3.663004 4.225442 19 C 3.976826 4.739152 4.360141 5.298351 2.336060 20 C 4.800179 5.696076 4.489367 5.217188 1.508639 21 O 4.320425 4.958991 5.008448 5.995594 3.499504 22 O 5.840132 6.743409 5.332366 5.939372 2.407977 23 O 4.940662 5.808207 4.989227 5.874425 2.363798 6 7 8 9 10 6 H 0.000000 7 C 2.077626 0.000000 8 H 2.377235 1.069969 0.000000 9 C 4.108066 2.458626 2.775601 0.000000 10 H 4.837945 2.983869 3.038655 1.075868 0.000000 11 C 3.195120 2.946484 3.662819 2.654318 3.729467 12 H 3.334554 3.677316 4.402355 3.729478 4.803735 13 C 4.633090 3.107079 3.808162 1.523415 2.185663 14 H 4.882281 3.170401 3.918705 2.145278 2.476897 15 H 5.627058 4.130527 4.736086 2.112280 2.520646 16 C 4.117532 3.273701 4.168370 2.544725 3.505436 17 H 4.046316 3.329912 4.353919 3.251912 4.135382 18 H 5.041724 4.331641 5.185645 3.271286 4.178079 19 C 3.200900 1.503475 2.171499 2.996693 3.263107 20 C 2.184262 2.273392 3.126247 4.272336 4.949473 21 O 4.335404 2.432831 2.796357 3.126864 3.008282 22 O 2.716670 3.419514 4.190278 5.412889 6.136485 23 O 3.193816 2.316045 3.124303 4.070660 4.508967 11 12 13 14 15 11 C 0.000000 12 H 1.076950 0.000000 13 C 2.546751 3.517597 0.000000 14 H 3.341601 4.248558 1.079785 0.000000 15 H 3.183943 4.093288 1.080055 1.753292 0.000000 16 C 1.533647 2.208558 1.565620 2.199871 2.172559 17 H 2.188283 2.578832 2.192743 2.337996 2.918542 18 H 2.093810 2.478918 2.171919 2.869945 2.270366 19 C 3.848074 4.587226 3.164246 2.707624 4.186429 20 C 3.568121 3.783358 4.176482 3.992946 5.236865 21 O 4.649433 5.508783 3.292960 2.605423 4.146135 22 O 4.309369 4.244222 5.213672 5.036067 6.240744 23 O 4.162840 4.639529 3.897011 3.388435 4.937223 16 17 18 19 20 16 C 0.000000 17 H 1.079823 0.000000 18 H 1.080354 1.757070 0.000000 19 C 3.572721 3.312441 4.628898 0.000000 20 C 3.658566 3.058625 4.631282 2.222900 0.000000 21 O 4.140905 3.973695 5.115698 1.210276 3.388084 22 O 4.461052 3.730159 5.313623 3.371527 1.203854 23 O 3.842030 3.221176 4.850998 1.357990 1.373893 21 22 23 21 O 0.000000 22 O 4.490161 0.000000 23 O 2.278770 2.280487 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.511312 0.163478 -0.937756 2 1 0 -3.180988 0.474742 -1.715888 3 6 0 -2.324999 -1.216153 -0.630866 4 1 0 -2.838541 -1.980327 -1.179255 5 6 0 0.891808 -0.953952 -0.871902 6 1 0 1.068387 -1.537575 -1.752891 7 6 0 0.453056 0.331414 -1.085974 8 1 0 0.318415 0.693882 -2.083632 9 6 0 -1.748720 1.057287 -0.267357 10 1 0 -1.896393 2.087717 -0.539199 11 6 0 -1.386883 -1.512166 0.291564 12 1 0 -1.215431 -2.563577 0.449549 13 6 0 -1.553262 0.849861 1.229160 14 1 0 -0.774927 1.504995 1.591004 15 1 0 -2.480721 1.118477 1.713087 16 6 0 -1.226289 -0.647647 1.548103 17 1 0 -0.244941 -0.736967 1.989685 18 1 0 -1.959021 -1.025884 2.246104 19 6 0 1.240616 1.255963 -0.199749 20 6 0 2.095669 -0.783965 0.021303 21 8 0 1.046413 2.437260 -0.022016 22 8 0 2.920321 -1.635247 0.232329 23 8 0 2.236524 0.535461 0.377471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2806538 0.7050412 0.5771432 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 793.1281923036 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.11D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.005681 -0.009255 -0.001780 Ang= -1.26 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.539340793 A.U. after 15 cycles NFock= 15 Conv=0.91D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010999295 0.003071644 -0.001704047 2 1 -0.002277293 0.009880262 -0.000865281 3 6 0.007887664 0.003768254 -0.004973207 4 1 -0.000311527 0.008592357 -0.001587656 5 6 0.061075770 0.012904903 -0.012318375 6 1 -0.020258938 -0.019035699 0.009482043 7 6 -0.010234897 0.029918811 -0.016556720 8 1 0.007645566 -0.018759596 0.013760265 9 6 0.028925725 -0.024669751 0.015284553 10 1 -0.000152918 0.009253720 -0.008039037 11 6 -0.037338383 -0.036045583 0.016054400 12 1 -0.000601364 0.004381793 -0.007319144 13 6 -0.013727043 0.016466148 -0.012099483 14 1 0.000542205 -0.002562530 -0.000436435 15 1 0.003463206 -0.000034042 0.000417034 16 6 0.011400979 0.021293471 0.000228937 17 1 -0.002923642 0.000118265 0.000250522 18 1 -0.002930495 -0.001043661 -0.002158540 19 6 0.056529172 -0.017868385 0.019169590 20 6 -0.061920186 0.015428023 0.011456449 21 8 -0.033232246 0.009537368 -0.003245904 22 8 0.025149237 -0.012973444 -0.002747100 23 8 -0.005711298 -0.011622325 -0.012052865 ------------------------------------------------------------------- Cartesian Forces: Max 0.061920186 RMS 0.018532149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032842870 RMS 0.007871948 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 --- -0.39283 -0.02270 -0.00547 0.00213 0.00365 Eigenvalues --- 0.00769 0.01353 0.01652 0.01842 0.02234 Eigenvalues --- 0.02292 0.02462 0.02914 0.03698 0.03974 Eigenvalues --- 0.04266 0.04461 0.04586 0.04619 0.05202 Eigenvalues --- 0.05474 0.05544 0.05848 0.07143 0.07522 Eigenvalues --- 0.08105 0.08920 0.09419 0.09605 0.10598 Eigenvalues --- 0.12455 0.13075 0.13237 0.14052 0.14343 Eigenvalues --- 0.15470 0.18080 0.19875 0.20301 0.22377 Eigenvalues --- 0.24130 0.25237 0.27067 0.28885 0.31144 Eigenvalues --- 0.33882 0.36644 0.37899 0.38001 0.39703 Eigenvalues --- 0.39949 0.40086 0.40101 0.40470 0.40626 Eigenvalues --- 0.40672 0.40961 0.43687 0.45189 0.46392 Eigenvalues --- 0.64706 0.71210 0.79042 Eigenvectors required to have negative eigenvalues: R8 D49 D9 R7 D12 1 0.48291 0.27233 -0.27134 -0.23460 -0.22155 A22 A10 D51 D50 R3 1 -0.21842 0.20659 0.18390 0.16667 -0.14666 RFO step: Lambda0=1.128087201D-03 Lambda=-6.68987068D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.06527542 RMS(Int)= 0.00387414 Iteration 2 RMS(Cart)= 0.00751644 RMS(Int)= 0.00110218 Iteration 3 RMS(Cart)= 0.00000999 RMS(Int)= 0.00110217 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00110217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02725 -0.00008 0.00000 0.00004 0.00004 2.02728 R2 2.69395 0.00362 0.00000 0.00181 0.00180 2.69576 R3 2.55629 0.00734 0.00000 -0.00593 -0.00589 2.55040 R4 2.02511 -0.00028 0.00000 0.00007 0.00007 2.02518 R5 2.54837 -0.00092 0.00000 -0.00156 -0.00160 2.54677 R6 2.02469 -0.00089 0.00000 -0.00112 -0.00112 2.02357 R7 2.59828 0.00575 0.00000 -0.02572 -0.02610 2.57219 R8 4.94866 -0.01242 0.00000 -0.23540 -0.23540 4.71327 R9 2.85091 -0.00145 0.00000 0.04763 0.04709 2.89800 R10 2.02195 -0.00078 0.00000 -0.00279 -0.00279 2.01916 R11 2.84116 -0.00142 0.00000 0.00177 0.00198 2.84313 R12 2.03310 0.00095 0.00000 -0.00046 -0.00046 2.03264 R13 2.87884 0.00270 0.00000 -0.00532 -0.00526 2.87358 R14 2.03514 0.00011 0.00000 0.00099 0.00099 2.03613 R15 2.89817 -0.00699 0.00000 -0.00898 -0.00903 2.88914 R16 2.04050 0.00014 0.00000 -0.00025 -0.00025 2.04025 R17 2.04101 0.00137 0.00000 0.00239 0.00239 2.04340 R18 2.95859 0.00285 0.00000 -0.00068 -0.00068 2.95791 R19 2.04057 0.00080 0.00000 0.00136 0.00136 2.04193 R20 2.04157 0.00136 0.00000 0.00169 0.00169 2.04326 R21 2.28709 -0.03284 0.00000 -0.02803 -0.02803 2.25906 R22 2.56623 0.01691 0.00000 0.01805 0.01867 2.58490 R23 2.27495 -0.02403 0.00000 -0.04913 -0.04913 2.22582 R24 2.59628 0.01078 0.00000 0.01750 0.01763 2.61391 A1 2.11593 -0.00188 0.00000 -0.00539 -0.00531 2.11062 A2 2.11727 -0.00011 0.00000 -0.00288 -0.00280 2.11447 A3 2.04776 0.00168 0.00000 0.00757 0.00734 2.05510 A4 2.11450 0.00031 0.00000 -0.00700 -0.00689 2.10762 A5 2.03823 -0.00107 0.00000 0.00732 0.00701 2.04524 A6 2.12571 0.00029 0.00000 -0.00161 -0.00149 2.12422 A7 2.01950 0.00466 0.00000 0.02500 0.02604 2.04554 A8 1.97427 -0.00711 0.00000 -0.06987 -0.07308 1.90119 A9 2.00060 0.00460 0.00000 0.03599 0.03004 2.03064 A10 1.56157 -0.00120 0.00000 0.09035 0.09348 1.65505 A11 1.81469 0.00935 0.00000 0.01430 0.01613 1.83082 A12 2.04355 -0.00920 0.00000 -0.07278 -0.07630 1.96725 A13 2.09673 0.00525 0.00000 0.02855 0.02826 2.12499 A14 1.89225 0.00119 0.00000 0.00566 0.00405 1.89630 A15 1.99019 0.00433 0.00000 0.02052 0.01937 2.00957 A16 2.01555 0.00485 0.00000 0.02014 0.01898 2.03453 A17 2.05918 0.00221 0.00000 0.02079 0.01976 2.07895 A18 1.97820 0.00293 0.00000 0.01307 0.01180 1.99000 A19 1.82826 -0.01224 0.00000 -0.01629 -0.01619 1.81207 A20 2.01019 0.00160 0.00000 0.00660 0.00671 2.01690 A21 2.10544 0.00835 0.00000 0.00738 0.00704 2.11248 A22 1.70596 0.01090 0.00000 0.00778 0.00776 1.71372 A23 1.72413 -0.01394 0.00000 -0.00557 -0.00547 1.71866 A24 1.99706 -0.00018 0.00000 -0.00519 -0.00513 1.99193 A25 1.91672 -0.00101 0.00000 0.00257 0.00253 1.91925 A26 1.87141 -0.00012 0.00000 -0.00605 -0.00595 1.86546 A27 1.93601 0.00055 0.00000 0.00523 0.00508 1.94110 A28 1.89435 -0.00123 0.00000 -0.00586 -0.00588 1.88847 A29 1.94070 0.00113 0.00000 0.00293 0.00301 1.94371 A30 1.90281 0.00061 0.00000 0.00057 0.00055 1.90336 A31 1.92880 0.00178 0.00000 0.00976 0.00947 1.93827 A32 1.96447 -0.00018 0.00000 -0.00490 -0.00479 1.95969 A33 1.83483 -0.00238 0.00000 -0.00114 -0.00113 1.83369 A34 1.93075 -0.00179 0.00000 0.00236 0.00246 1.93320 A35 1.90164 0.00363 0.00000 -0.00109 -0.00103 1.90062 A36 1.89992 -0.00093 0.00000 -0.00540 -0.00545 1.89447 A37 2.21771 0.01600 0.00000 0.02455 0.02433 2.24204 A38 1.88435 -0.00696 0.00000 0.00099 0.00117 1.88552 A39 2.18110 -0.00901 0.00000 -0.02538 -0.02558 2.15552 A40 2.17819 0.02169 0.00000 0.03043 0.03074 2.20893 A41 1.92144 -0.01055 0.00000 -0.02703 -0.02802 1.89342 A42 2.16932 -0.01006 0.00000 0.00067 0.00112 2.17044 A43 1.90091 0.00733 0.00000 0.00790 0.00817 1.90908 D1 0.01573 0.00164 0.00000 -0.01414 -0.01413 0.00160 D2 3.05467 -0.00342 0.00000 -0.02811 -0.02804 3.02664 D3 -3.05503 0.00648 0.00000 -0.00292 -0.00286 -3.05789 D4 -0.01610 0.00142 0.00000 -0.01689 -0.01676 -0.03286 D5 0.04580 0.00056 0.00000 -0.01037 -0.01058 0.03521 D6 2.46506 0.01511 0.00000 0.06700 0.06732 2.53238 D7 3.11651 -0.00436 0.00000 -0.02171 -0.02199 3.09452 D8 -0.74741 0.01018 0.00000 0.05566 0.05591 -0.69150 D9 -1.21224 0.01240 0.00000 -0.01415 -0.01415 -1.22639 D10 -3.06448 0.00582 0.00000 -0.01682 -0.01680 -3.08128 D11 0.70492 -0.00996 0.00000 -0.02935 -0.02936 0.67556 D12 1.82599 0.00730 0.00000 -0.02855 -0.02853 1.79746 D13 -0.02625 0.00072 0.00000 -0.03122 -0.03118 -0.05743 D14 -2.54004 -0.01505 0.00000 -0.04374 -0.04374 -2.58378 D15 -0.01103 -0.00216 0.00000 -0.00327 -0.00173 -0.01276 D16 -2.34271 -0.01547 0.00000 -0.07004 -0.06825 -2.41096 D17 -2.02779 0.00550 0.00000 0.02246 0.02237 -2.00542 D18 1.92372 -0.00781 0.00000 -0.04431 -0.04415 1.87957 D19 2.19876 0.01425 0.00000 0.07126 0.07093 2.26969 D20 -0.13292 0.00094 0.00000 0.00449 0.00441 -0.12851 D21 -1.06848 -0.00518 0.00000 -0.04448 -0.04146 -1.10994 D22 1.00269 -0.00304 0.00000 -0.03933 -0.03625 0.96643 D23 3.03270 -0.00380 0.00000 -0.04412 -0.04099 2.99171 D24 0.98906 -0.00212 0.00000 0.01138 0.01156 1.00062 D25 3.06023 0.00002 0.00000 0.01653 0.01676 3.07699 D26 -1.19294 -0.00074 0.00000 0.01174 0.01202 -1.18092 D27 2.82965 0.00660 0.00000 0.06566 0.06230 2.89195 D28 -1.38237 0.00874 0.00000 0.07081 0.06751 -1.31486 D29 0.64765 0.00799 0.00000 0.06602 0.06276 0.71041 D30 -0.65545 0.01059 0.00000 0.05150 0.05345 -0.60200 D31 2.31174 0.01565 0.00000 0.07542 0.07786 2.38960 D32 -2.87705 -0.00559 0.00000 -0.01536 -0.01604 -2.89309 D33 0.09014 -0.00054 0.00000 0.00856 0.00837 0.09851 D34 1.71848 -0.00642 0.00000 -0.10583 -0.10644 1.61204 D35 -1.59751 -0.00137 0.00000 -0.08191 -0.08203 -1.67955 D36 -3.00842 0.00244 0.00000 0.00522 0.00539 -3.00302 D37 0.14035 -0.00332 0.00000 -0.01780 -0.01757 0.12278 D38 0.88887 -0.01055 0.00000 -0.06167 -0.06136 0.82750 D39 -2.24556 -0.01631 0.00000 -0.08469 -0.08433 -2.32988 D40 2.94170 -0.00830 0.00000 -0.04171 -0.04190 2.89981 D41 -1.28642 -0.01039 0.00000 -0.05076 -0.05092 -1.33734 D42 0.78946 -0.00942 0.00000 -0.05080 -0.05102 0.73845 D43 -0.90750 0.00671 0.00000 0.03678 0.03685 -0.87065 D44 1.14756 0.00463 0.00000 0.02773 0.02782 1.17539 D45 -3.05974 0.00560 0.00000 0.02770 0.02773 -3.03201 D46 -0.58220 0.00885 0.00000 0.02969 0.02969 -0.55251 D47 -2.75054 0.00999 0.00000 0.02281 0.02282 -2.72773 D48 1.46707 0.01268 0.00000 0.03263 0.03258 1.49965 D49 1.39027 -0.01266 0.00000 0.00871 0.00871 1.39898 D50 -0.77807 -0.01152 0.00000 0.00183 0.00184 -0.77623 D51 -2.84364 -0.00883 0.00000 0.01165 0.01160 -2.83204 D52 -3.10037 -0.00738 0.00000 0.01335 0.01341 -3.08696 D53 1.01448 -0.00624 0.00000 0.00647 0.00653 1.02101 D54 -1.05110 -0.00354 0.00000 0.01629 0.01630 -1.03480 D55 -0.13662 -0.00183 0.00000 0.01030 0.01019 -0.12644 D56 2.05093 -0.00208 0.00000 0.01278 0.01273 2.06366 D57 -2.14430 -0.00204 0.00000 0.00689 0.00688 -2.13742 D58 -2.27501 -0.00172 0.00000 0.00127 0.00118 -2.27383 D59 -0.08745 -0.00197 0.00000 0.00374 0.00373 -0.08373 D60 2.00050 -0.00193 0.00000 -0.00214 -0.00213 1.99837 D61 1.92025 -0.00128 0.00000 0.00634 0.00625 1.92650 D62 -2.17538 -0.00153 0.00000 0.00882 0.00879 -2.16659 D63 -0.08743 -0.00149 0.00000 0.00294 0.00294 -0.08449 D64 -0.07923 0.00242 0.00000 0.02378 0.02343 -0.05579 D65 3.06935 -0.00331 0.00000 0.00111 0.00162 3.07097 D66 -0.00317 -0.00115 0.00000 -0.01994 -0.01935 -0.02252 D67 2.96510 0.00771 0.00000 0.00745 0.00808 2.97317 Item Value Threshold Converged? Maximum Force 0.032843 0.000450 NO RMS Force 0.007872 0.000300 NO Maximum Displacement 0.401652 0.001800 NO RMS Displacement 0.069923 0.001200 NO Predicted change in Energy=-2.328261D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.764579 1.000018 1.346304 2 1 0 -1.211899 1.214910 2.240311 3 6 0 -3.188333 0.913537 1.367416 4 1 0 -3.733063 1.063360 2.278083 5 6 0 -3.509483 2.995398 -0.914282 6 1 0 -4.011192 3.741804 -0.333046 7 6 0 -2.150039 2.968075 -0.852037 8 1 0 -1.600128 3.666755 -0.259486 9 6 0 -1.146583 0.899213 0.150741 10 1 0 -0.076859 1.011744 0.151091 11 6 0 -3.814447 0.775923 0.181951 12 1 0 -4.891145 0.771490 0.222632 13 6 0 -1.662844 -0.106213 -0.866565 14 1 0 -1.234302 0.097465 -1.836369 15 1 0 -1.322870 -1.081044 -0.545049 16 6 0 -3.227109 -0.103311 -0.922323 17 1 0 -3.574909 0.184814 -1.903950 18 1 0 -3.586973 -1.100333 -0.708921 19 6 0 -1.609456 2.740102 -2.237455 20 6 0 -3.836262 2.965862 -2.412326 21 8 0 -0.480924 2.527466 -2.569556 22 8 0 -4.876570 3.208659 -2.908456 23 8 0 -2.657232 2.794652 -3.115095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072792 0.000000 3 C 1.426534 2.181528 0.000000 4 H 2.178796 2.525996 1.071677 0.000000 5 C 3.483745 4.289579 3.105386 3.738175 0.000000 6 H 3.922356 4.565457 3.401141 3.750922 1.070827 7 C 2.975657 3.676454 3.197679 3.991435 1.361142 8 H 3.117226 3.522960 3.570632 4.215013 2.127232 9 C 1.349612 2.114293 2.376815 3.352970 3.333401 10 H 2.068108 2.386301 3.342209 4.230199 4.105217 11 C 2.368099 3.347060 1.347695 2.117312 2.494152 12 H 3.330207 4.219538 2.056763 2.377229 2.854352 13 C 2.476062 3.406082 2.890965 3.942399 3.610033 14 H 3.350403 4.227115 3.840371 4.909732 3.797988 15 H 2.846602 3.611364 3.334041 4.286907 4.640581 16 C 2.915990 3.975051 2.505671 3.443793 3.111559 17 H 3.808675 4.880555 3.373768 4.276243 2.980453 18 H 3.457823 4.438389 2.919890 3.691219 4.101608 19 C 3.986889 4.747068 4.338696 5.264148 2.329391 20 C 4.720563 5.621400 4.349517 5.062618 1.533555 21 O 4.394864 5.039042 5.043270 6.018273 3.482967 22 O 5.715380 6.626813 5.138172 5.728011 2.427167 23 O 4.890974 5.767577 4.890150 5.765514 2.368588 6 7 8 9 10 6 H 0.000000 7 C 2.081321 0.000000 8 H 2.413354 1.068491 0.000000 9 C 4.064524 2.508521 2.834304 0.000000 10 H 4.813168 3.021849 3.088366 1.075626 0.000000 11 C 3.016683 2.940223 3.668104 2.670894 3.745147 12 H 3.147357 3.673358 4.409738 3.747429 4.820808 13 C 4.539450 3.112686 3.822011 1.520631 2.191073 14 H 4.822065 3.169840 3.919212 2.144551 2.474990 15 H 5.525567 4.144131 4.764454 2.106329 2.533164 16 C 3.968242 3.255524 4.159306 2.546588 3.509935 17 H 3.912832 3.298987 4.327579 3.260198 4.140454 18 H 4.875195 4.317083 5.184079 3.269970 4.185856 19 C 3.224673 1.504521 2.184293 3.050672 3.322834 20 C 2.226228 2.297358 3.182180 4.251437 4.952049 21 O 4.351940 2.435149 2.808384 3.239494 3.140478 22 O 2.768729 3.423553 4.238157 5.348367 6.101188 23 O 3.235754 2.325672 3.167418 4.066993 4.528251 11 12 13 14 15 11 C 0.000000 12 H 1.077476 0.000000 13 C 2.550871 3.518329 0.000000 14 H 3.345306 4.250447 1.079654 0.000000 15 H 3.191365 4.093141 1.081320 1.750496 0.000000 16 C 1.528869 2.201185 1.565261 2.201607 2.173574 17 H 2.181231 2.568855 2.194734 2.343212 2.919023 18 H 2.089434 2.464219 2.171497 2.870700 2.270108 19 C 3.817526 4.549389 3.159699 2.699101 4.188977 20 C 3.395082 3.587625 4.068263 3.915307 5.116768 21 O 4.663804 5.507251 3.351623 2.647649 4.222422 22 O 4.073933 3.967836 5.048339 4.908668 6.051119 23 O 4.035458 4.497107 3.802593 3.306765 4.838046 16 17 18 19 20 16 C 0.000000 17 H 1.080543 0.000000 18 H 1.081247 1.754948 0.000000 19 C 3.525815 3.240946 4.582132 0.000000 20 C 3.465689 2.839186 4.415617 2.245041 0.000000 21 O 4.144381 3.937485 5.125468 1.195445 3.387507 22 O 4.199356 3.441946 5.006838 3.368059 1.177853 23 O 3.678478 3.019976 4.671723 1.367868 1.383224 21 22 23 21 O 0.000000 22 O 4.461007 0.000000 23 O 2.259495 2.267060 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.519604 0.200090 -0.875928 2 1 0 -3.202315 0.517085 -1.640325 3 6 0 -2.288607 -1.185584 -0.627843 4 1 0 -2.792627 -1.936717 -1.202521 5 6 0 0.787379 -0.893720 -0.938572 6 1 0 0.884511 -1.510987 -1.808179 7 6 0 0.437546 0.406986 -1.134756 8 1 0 0.276877 0.804588 -2.113414 9 6 0 -1.780570 1.093790 -0.185579 10 1 0 -1.938476 2.131705 -0.419610 11 6 0 -1.318218 -1.499971 0.252946 12 1 0 -1.126517 -2.552949 0.377212 13 6 0 -1.479238 0.828925 1.281174 14 1 0 -0.694962 1.488371 1.621314 15 1 0 -2.379254 1.061375 1.833616 16 6 0 -1.105969 -0.672189 1.520687 17 1 0 -0.099450 -0.760237 1.903754 18 1 0 -1.788340 -1.091079 2.247320 19 6 0 1.264756 1.270646 -0.221848 20 6 0 2.001921 -0.838687 -0.003879 21 8 0 1.159602 2.442420 -0.009768 22 8 0 2.749753 -1.718800 0.227392 23 8 0 2.198668 0.474771 0.382679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2612074 0.7348743 0.5948120 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.6896258647 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.86D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.011889 -0.008773 0.008916 Ang= -1.98 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.559073533 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010533904 0.002934427 -0.001150766 2 1 -0.001798939 0.008673062 -0.001125597 3 6 0.010356653 0.003256723 -0.002737474 4 1 -0.000241860 0.007203920 -0.001488065 5 6 0.040690240 0.017017922 -0.019608768 6 1 -0.017000246 -0.018700586 0.007280546 7 6 -0.003165096 0.024983441 -0.020443344 8 1 0.007625089 -0.017317612 0.012822077 9 6 0.024177484 -0.021798180 0.013039931 10 1 -0.000096528 0.007788498 -0.006419466 11 6 -0.036422850 -0.029669141 0.011960973 12 1 -0.000125048 0.004606314 -0.006363893 13 6 -0.011280718 0.015330292 -0.009519454 14 1 0.000196078 -0.002103434 -0.000893526 15 1 0.002722441 -0.000046080 0.000213387 16 6 0.010829422 0.016471773 -0.000052228 17 1 -0.001951433 -0.000217979 0.000419221 18 1 -0.002065117 -0.000874144 -0.002611484 19 6 0.026987008 -0.012114964 0.017512196 20 6 -0.006435326 0.000626619 0.036142730 21 8 -0.007616463 0.004523042 -0.003986449 22 8 -0.015656111 -0.001378203 -0.018444806 23 8 -0.009194776 -0.009195708 -0.004545741 ------------------------------------------------------------------- Cartesian Forces: Max 0.040690240 RMS 0.013721274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021313010 RMS 0.006384101 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 --- -0.38854 -0.02125 -0.00256 0.00214 0.00403 Eigenvalues --- 0.00817 0.01323 0.01574 0.01841 0.02154 Eigenvalues --- 0.02289 0.02459 0.02875 0.03328 0.03950 Eigenvalues --- 0.04220 0.04438 0.04570 0.04596 0.05176 Eigenvalues --- 0.05420 0.05518 0.05875 0.07150 0.07583 Eigenvalues --- 0.08049 0.08916 0.09380 0.09644 0.10522 Eigenvalues --- 0.12476 0.13024 0.13628 0.14005 0.14312 Eigenvalues --- 0.15390 0.18051 0.19846 0.21505 0.22342 Eigenvalues --- 0.24072 0.25283 0.27036 0.28932 0.31376 Eigenvalues --- 0.33819 0.37000 0.37930 0.38036 0.39704 Eigenvalues --- 0.39947 0.40089 0.40110 0.40475 0.40621 Eigenvalues --- 0.40672 0.40961 0.44293 0.45767 0.48290 Eigenvalues --- 0.64928 0.71259 0.79130 Eigenvectors required to have negative eigenvalues: R8 D49 D9 R7 A22 1 0.51108 0.27236 -0.27130 -0.23114 -0.22024 D12 A10 D51 D50 R3 1 -0.21925 0.20033 0.18353 0.16768 -0.14556 RFO step: Lambda0=1.332548035D-03 Lambda=-5.98533547D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.07385200 RMS(Int)= 0.00321675 Iteration 2 RMS(Cart)= 0.00522711 RMS(Int)= 0.00106845 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00106844 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02728 -0.00013 0.00000 -0.00004 -0.00004 2.02724 R2 2.69576 0.00153 0.00000 -0.00257 -0.00258 2.69318 R3 2.55040 0.00648 0.00000 -0.00465 -0.00462 2.54578 R4 2.02518 -0.00013 0.00000 0.00012 0.00012 2.02529 R5 2.54677 0.00131 0.00000 0.00107 0.00103 2.54780 R6 2.02357 -0.00112 0.00000 -0.00481 -0.00481 2.01876 R7 2.57219 0.00990 0.00000 0.00947 0.00937 2.58156 R8 4.71327 -0.01126 0.00000 -0.22130 -0.22130 4.49196 R9 2.89800 -0.01303 0.00000 -0.08253 -0.08298 2.81502 R10 2.01916 -0.00029 0.00000 -0.00255 -0.00255 2.01661 R11 2.84313 -0.00515 0.00000 -0.03981 -0.03952 2.80361 R12 2.03264 0.00072 0.00000 0.00011 0.00011 2.03275 R13 2.87358 0.00264 0.00000 -0.00214 -0.00208 2.87149 R14 2.03613 -0.00013 0.00000 0.00002 0.00002 2.03616 R15 2.88914 -0.00404 0.00000 -0.00103 -0.00109 2.88806 R16 2.04025 0.00048 0.00000 0.00055 0.00055 2.04080 R17 2.04340 0.00096 0.00000 0.00240 0.00240 2.04580 R18 2.95791 0.00208 0.00000 0.00127 0.00128 2.95920 R19 2.04193 0.00019 0.00000 0.00013 0.00013 2.04206 R20 2.04326 0.00098 0.00000 0.00125 0.00125 2.04451 R21 2.25906 -0.00689 0.00000 0.03012 0.03012 2.28918 R22 2.58490 0.01325 0.00000 0.02025 0.02061 2.60550 R23 2.22582 0.02131 0.00000 0.05810 0.05810 2.28392 R24 2.61391 0.00512 0.00000 -0.00971 -0.00980 2.60412 A1 2.11062 -0.00168 0.00000 -0.00629 -0.00618 2.10444 A2 2.11447 -0.00024 0.00000 -0.00172 -0.00163 2.11284 A3 2.05510 0.00159 0.00000 0.00775 0.00754 2.06264 A4 2.10762 0.00019 0.00000 -0.00264 -0.00250 2.10511 A5 2.04524 -0.00047 0.00000 0.00749 0.00720 2.05244 A6 2.12422 -0.00020 0.00000 -0.00557 -0.00542 2.11880 A7 2.04554 0.00550 0.00000 0.02057 0.02119 2.06673 A8 1.90119 -0.00581 0.00000 -0.08137 -0.08316 1.81804 A9 2.03064 0.00236 0.00000 0.03834 0.03185 2.06250 A10 1.65505 -0.00150 0.00000 0.08292 0.08549 1.74055 A11 1.83082 0.00762 0.00000 0.02038 0.02191 1.85273 A12 1.96725 -0.00924 0.00000 -0.07661 -0.07918 1.88808 A13 2.12499 0.00439 0.00000 0.02128 0.02039 2.14538 A14 1.89630 0.00020 0.00000 -0.00281 -0.00379 1.89252 A15 2.00957 0.00399 0.00000 0.03506 0.03378 2.04335 A16 2.03453 0.00387 0.00000 0.01649 0.01534 2.04987 A17 2.07895 0.00097 0.00000 0.01868 0.01764 2.09659 A18 1.99000 0.00234 0.00000 0.01235 0.01115 2.00115 A19 1.81207 -0.01035 0.00000 -0.00783 -0.00783 1.80425 A20 2.01690 0.00166 0.00000 0.00193 0.00192 2.01882 A21 2.11248 0.00599 0.00000 0.00619 0.00597 2.11845 A22 1.71372 0.00951 0.00000 -0.01473 -0.01478 1.69894 A23 1.71866 -0.01220 0.00000 0.01168 0.01177 1.73043 A24 1.99193 0.00055 0.00000 -0.00225 -0.00212 1.98980 A25 1.91925 -0.00096 0.00000 0.00229 0.00226 1.92151 A26 1.86546 -0.00025 0.00000 -0.00413 -0.00402 1.86144 A27 1.94110 0.00137 0.00000 0.00725 0.00709 1.94819 A28 1.88847 -0.00086 0.00000 -0.00500 -0.00502 1.88345 A29 1.94371 0.00038 0.00000 0.00082 0.00089 1.94459 A30 1.90336 0.00025 0.00000 -0.00184 -0.00184 1.90152 A31 1.93827 0.00080 0.00000 0.00513 0.00483 1.94310 A32 1.95969 0.00026 0.00000 0.00045 0.00059 1.96027 A33 1.83369 -0.00130 0.00000 -0.00275 -0.00273 1.83096 A34 1.93320 -0.00172 0.00000 0.00063 0.00070 1.93391 A35 1.90062 0.00314 0.00000 0.00034 0.00042 1.90104 A36 1.89447 -0.00105 0.00000 -0.00422 -0.00426 1.89020 A37 2.24204 0.01059 0.00000 0.02137 0.02116 2.26320 A38 1.88552 -0.00811 0.00000 -0.02006 -0.01977 1.86575 A39 2.15552 -0.00254 0.00000 -0.00156 -0.00177 2.15375 A40 2.20893 0.01512 0.00000 0.02410 0.02431 2.23323 A41 1.89342 -0.00672 0.00000 -0.00736 -0.00837 1.88505 A42 2.17044 -0.00757 0.00000 -0.01184 -0.01158 2.15887 A43 1.90908 0.00731 0.00000 0.00998 0.00992 1.91900 D1 0.00160 0.00152 0.00000 -0.01466 -0.01463 -0.01303 D2 3.02664 -0.00312 0.00000 -0.02176 -0.02169 3.00495 D3 -3.05789 0.00606 0.00000 -0.01102 -0.01094 -3.06883 D4 -0.03286 0.00142 0.00000 -0.01811 -0.01800 -0.05086 D5 0.03521 0.00075 0.00000 -0.01858 -0.01873 0.01648 D6 2.53238 0.01299 0.00000 0.06110 0.06137 2.59375 D7 3.09452 -0.00387 0.00000 -0.02246 -0.02266 3.07185 D8 -0.69150 0.00837 0.00000 0.05722 0.05744 -0.63406 D9 -1.22639 0.01159 0.00000 -0.03743 -0.03745 -1.26384 D10 -3.08128 0.00564 0.00000 -0.01639 -0.01641 -3.09769 D11 0.67556 -0.00841 0.00000 -0.02550 -0.02552 0.65004 D12 1.79746 0.00692 0.00000 -0.04438 -0.04435 1.75311 D13 -0.05743 0.00097 0.00000 -0.02334 -0.02331 -0.08074 D14 -2.58378 -0.01308 0.00000 -0.03245 -0.03242 -2.61619 D15 -0.01276 -0.00131 0.00000 -0.01159 -0.01029 -0.02305 D16 -2.41096 -0.01334 0.00000 -0.09114 -0.08939 -2.50035 D17 -2.00542 0.00460 0.00000 0.02710 0.02713 -1.97829 D18 1.87957 -0.00742 0.00000 -0.05245 -0.05197 1.82760 D19 2.26969 0.01322 0.00000 0.07604 0.07549 2.34518 D20 -0.12851 0.00119 0.00000 -0.00350 -0.00361 -0.13212 D21 -1.10994 -0.00466 0.00000 -0.01290 -0.00982 -1.11977 D22 0.96643 -0.00256 0.00000 -0.01850 -0.01523 0.95121 D23 2.99171 -0.00258 0.00000 -0.02159 -0.01828 2.97343 D24 1.00062 -0.00105 0.00000 0.02234 0.02227 1.02289 D25 3.07699 0.00105 0.00000 0.01675 0.01687 3.09386 D26 -1.18092 0.00103 0.00000 0.01365 0.01381 -1.16710 D27 2.89195 0.00459 0.00000 0.06635 0.06292 2.95487 D28 -1.31486 0.00668 0.00000 0.06075 0.05752 -1.25734 D29 0.71041 0.00666 0.00000 0.05766 0.05446 0.76488 D30 -0.60200 0.00988 0.00000 0.05594 0.05786 -0.54414 D31 2.38960 0.01479 0.00000 0.08949 0.09215 2.48175 D32 -2.89309 -0.00629 0.00000 -0.02058 -0.02150 -2.91459 D33 0.09851 -0.00138 0.00000 0.01296 0.01279 0.11130 D34 1.61204 -0.00494 0.00000 -0.09758 -0.09827 1.51376 D35 -1.67955 -0.00003 0.00000 -0.06404 -0.06399 -1.74353 D36 -3.00302 0.00131 0.00000 0.00529 0.00537 -2.99766 D37 0.12278 -0.00277 0.00000 -0.01240 -0.01201 0.11077 D38 0.82750 -0.01016 0.00000 -0.06326 -0.06336 0.76414 D39 -2.32988 -0.01424 0.00000 -0.08095 -0.08074 -2.41063 D40 2.89981 -0.00702 0.00000 -0.04560 -0.04578 2.85403 D41 -1.33734 -0.00869 0.00000 -0.05267 -0.05282 -1.39016 D42 0.73845 -0.00777 0.00000 -0.05335 -0.05355 0.68490 D43 -0.87065 0.00548 0.00000 0.03352 0.03360 -0.83705 D44 1.17539 0.00381 0.00000 0.02646 0.02656 1.20194 D45 -3.03201 0.00473 0.00000 0.02578 0.02583 -3.00618 D46 -0.55251 0.00757 0.00000 0.02575 0.02571 -0.52680 D47 -2.72773 0.00903 0.00000 0.02067 0.02063 -2.70710 D48 1.49965 0.01094 0.00000 0.02717 0.02708 1.52673 D49 1.39898 -0.01144 0.00000 0.02684 0.02687 1.42586 D50 -0.77623 -0.00998 0.00000 0.02176 0.02179 -0.75444 D51 -2.83204 -0.00806 0.00000 0.02825 0.02824 -2.80380 D52 -3.08696 -0.00662 0.00000 0.01545 0.01549 -3.07147 D53 1.02101 -0.00516 0.00000 0.01037 0.01041 1.03142 D54 -1.03480 -0.00325 0.00000 0.01686 0.01686 -1.01794 D55 -0.12644 -0.00135 0.00000 0.01346 0.01335 -0.11309 D56 2.06366 -0.00170 0.00000 0.01831 0.01824 2.08191 D57 -2.13742 -0.00207 0.00000 0.01372 0.01369 -2.12373 D58 -2.27383 -0.00136 0.00000 0.00470 0.00463 -2.26920 D59 -0.08373 -0.00171 0.00000 0.00954 0.00952 -0.07421 D60 1.99837 -0.00208 0.00000 0.00495 0.00497 2.00334 D61 1.92650 -0.00068 0.00000 0.01157 0.01148 1.93797 D62 -2.16659 -0.00103 0.00000 0.01641 0.01637 -2.15022 D63 -0.08449 -0.00140 0.00000 0.01182 0.01182 -0.07267 D64 -0.05579 0.00119 0.00000 0.01859 0.01798 -0.03781 D65 3.07097 -0.00249 0.00000 0.00225 0.00223 3.07320 D66 -0.02252 -0.00002 0.00000 -0.02013 -0.01965 -0.04217 D67 2.97317 0.00716 0.00000 0.01631 0.01662 2.98980 Item Value Threshold Converged? Maximum Force 0.021313 0.000450 NO RMS Force 0.006384 0.000300 NO Maximum Displacement 0.369902 0.001800 NO RMS Displacement 0.076642 0.001200 NO Predicted change in Energy=-1.908899D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.777262 0.997433 1.352353 2 1 0 -1.251183 1.220964 2.260158 3 6 0 -3.201913 0.967186 1.328713 4 1 0 -3.766686 1.155556 2.219877 5 6 0 -3.467778 2.965578 -0.881854 6 1 0 -4.008705 3.641454 -0.255905 7 6 0 -2.102685 3.015469 -0.865484 8 1 0 -1.554878 3.712431 -0.271393 9 6 0 -1.118132 0.838439 0.188251 10 1 0 -0.046452 0.928857 0.208883 11 6 0 -3.804104 0.840672 0.129085 12 1 0 -4.881260 0.863649 0.142804 13 6 0 -1.653741 -0.114180 -0.867499 14 1 0 -1.188327 0.088664 -1.820667 15 1 0 -1.364295 -1.111345 -0.561099 16 6 0 -3.214999 -0.046017 -0.967464 17 1 0 -3.523149 0.264141 -1.955678 18 1 0 -3.621991 -1.030389 -0.778020 19 6 0 -1.607576 2.765274 -2.241480 20 6 0 -3.861697 2.865980 -2.315015 21 8 0 -0.475686 2.591029 -2.636335 22 8 0 -4.960788 3.012916 -2.795764 23 8 0 -2.713915 2.716587 -3.062857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072770 0.000000 3 C 1.425169 2.176544 0.000000 4 H 2.176100 2.516675 1.071739 0.000000 5 C 3.423904 4.222465 2.991799 3.603645 0.000000 6 H 3.815322 4.448963 3.211485 3.516783 1.068280 7 C 3.016151 3.703369 3.196602 3.968328 1.366103 8 H 3.171312 3.564883 3.579027 4.199539 2.142344 9 C 1.347169 2.111120 2.378944 3.353044 3.345247 10 H 2.075555 2.396755 3.348496 4.235048 4.128367 11 C 2.372562 3.347163 1.348238 2.114702 2.377044 12 H 3.334024 4.217621 2.058472 2.375231 2.732391 13 C 2.485696 3.424457 2.896470 3.950779 3.574331 14 H 3.352724 4.235468 3.839912 4.910417 3.788655 15 H 2.877288 3.662233 3.356862 4.317887 4.598786 16 C 2.921888 3.984892 2.509817 3.450693 3.023397 17 H 3.811680 4.883709 3.374120 4.276586 2.907564 18 H 3.471826 4.463166 2.933444 3.713042 4.000289 19 C 4.008702 4.772490 4.303639 5.211205 2.312803 20 C 4.613667 5.518430 4.161428 4.847661 1.489645 21 O 4.488126 5.143357 5.078463 6.039375 3.488711 22 O 5.603917 6.521857 4.928485 5.480176 2.427833 23 O 4.829791 5.719350 4.752308 5.608246 2.321009 6 7 8 9 10 6 H 0.000000 7 C 2.096749 0.000000 8 H 2.454901 1.067142 0.000000 9 C 4.050874 2.611352 2.943102 0.000000 10 H 4.824278 3.120306 3.202233 1.075686 0.000000 11 C 2.834512 2.934916 3.669659 2.686625 3.759534 12 H 2.938796 3.656153 4.399083 3.763487 4.835700 13 C 4.474895 3.161685 3.874025 1.519529 2.197705 14 H 4.798472 3.211637 3.958068 2.145424 2.475657 15 H 5.447491 4.203387 4.836225 2.103279 2.547942 16 C 3.838454 3.258886 4.167307 2.552409 3.517651 17 H 3.811986 3.282689 4.312958 3.272668 4.149048 18 H 4.716807 4.322604 5.198458 3.270399 4.194890 19 C 3.236606 1.483609 2.186579 3.139401 3.437123 20 C 2.205199 2.284209 3.195979 4.231360 4.967756 21 O 4.387717 2.441964 2.831104 3.385645 3.322999 22 O 2.784315 3.448876 4.296742 5.329043 6.125513 23 O 3.226584 2.300300 3.182349 4.079664 4.584280 11 12 13 14 15 11 C 0.000000 12 H 1.077489 0.000000 13 C 2.555188 3.520475 0.000000 14 H 3.348036 4.253655 1.079947 0.000000 15 H 3.199906 4.094524 1.082590 1.748571 0.000000 16 C 1.528294 2.199230 1.565939 2.203065 2.173745 17 H 2.181183 2.570506 2.195893 2.345296 2.915041 18 H 2.087313 2.453784 2.172890 2.874389 2.269538 19 C 3.761437 4.474148 3.190801 2.741732 4.232144 20 C 3.174714 3.330121 3.981422 3.886486 5.013218 21 O 4.667940 5.487853 3.440167 2.726720 4.336336 22 O 3.822474 3.641546 4.943025 4.871707 5.910840 23 O 3.859542 4.290341 3.735880 3.282748 4.767948 16 17 18 19 20 16 C 0.000000 17 H 1.080611 0.000000 18 H 1.081906 1.752842 0.000000 19 C 3.479983 3.163348 4.539454 0.000000 20 C 3.273199 2.648264 4.195414 2.257567 0.000000 21 O 4.152466 3.894192 5.144632 1.211382 3.412318 22 O 3.968315 3.213769 4.712959 3.407725 1.208599 23 O 3.503389 2.809839 4.481619 1.378773 1.378039 21 22 23 21 O 0.000000 22 O 4.507720 0.000000 23 O 2.281962 2.282015 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.526048 0.186416 -0.836417 2 1 0 -3.224306 0.483183 -1.594836 3 6 0 -2.210034 -1.189364 -0.640278 4 1 0 -2.674430 -1.946856 -1.239585 5 6 0 0.741042 -0.828539 -0.974666 6 1 0 0.762119 -1.479000 -1.821825 7 6 0 0.455294 0.492081 -1.176029 8 1 0 0.272828 0.905120 -2.142930 9 6 0 -1.851520 1.103152 -0.115673 10 1 0 -2.052213 2.140031 -0.319890 11 6 0 -1.209900 -1.484788 0.214241 12 1 0 -0.969133 -2.530909 0.307207 13 6 0 -1.458192 0.804655 1.321394 14 1 0 -0.696243 1.496385 1.648852 15 1 0 -2.340927 0.971103 1.925608 16 6 0 -0.995044 -0.680978 1.496196 17 1 0 0.027697 -0.725991 1.842167 18 1 0 -1.624673 -1.160250 2.234021 19 6 0 1.279279 1.298070 -0.241937 20 6 0 1.893801 -0.864066 -0.031837 21 8 0 1.237412 2.484378 -0.000345 22 8 0 2.598947 -1.805795 0.244979 23 8 0 2.139542 0.424836 0.389273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2319230 0.7642596 0.6094302 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.6127300327 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.62D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.008522 -0.004562 0.002458 Ang= -1.14 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.572787699 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008125510 0.003312315 -0.001100284 2 1 -0.001039597 0.007681587 -0.001460320 3 6 0.009732833 0.001554292 -0.002001633 4 1 0.000162713 0.006229660 -0.001237134 5 6 0.040553684 0.022220396 0.000487297 6 1 -0.013166567 -0.016874067 0.006051751 7 6 -0.011369292 0.021733198 -0.012460895 8 1 0.007458197 -0.016368105 0.011955189 9 6 0.019302702 -0.019221870 0.011123063 10 1 -0.000265998 0.006206583 -0.005140343 11 6 -0.035444989 -0.025444873 0.008738921 12 1 -0.000075702 0.004264011 -0.005900839 13 6 -0.008983037 0.014125837 -0.007565816 14 1 -0.000062514 -0.001252650 -0.001063631 15 1 0.002401522 0.000145144 0.000132590 16 6 0.010808011 0.013236487 0.001346745 17 1 -0.001403656 -0.000405605 0.000689724 18 1 -0.001193344 -0.000695478 -0.002909208 19 6 0.045329728 -0.015061769 0.000409059 20 6 -0.049164869 0.004366281 -0.003146494 21 8 -0.035238400 0.008418174 0.005609306 22 8 0.032473730 -0.008387503 0.007257030 23 8 -0.002689647 -0.009782045 -0.009814080 ------------------------------------------------------------------- Cartesian Forces: Max 0.049164869 RMS 0.014844206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035965265 RMS 0.006612189 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 --- -0.38478 -0.01668 0.00066 0.00292 0.00365 Eigenvalues --- 0.00779 0.01305 0.01550 0.01970 0.02174 Eigenvalues --- 0.02302 0.02478 0.02804 0.03176 0.03924 Eigenvalues --- 0.04106 0.04427 0.04545 0.04579 0.05152 Eigenvalues --- 0.05351 0.05514 0.05863 0.07137 0.07545 Eigenvalues --- 0.07950 0.08865 0.09338 0.09672 0.10433 Eigenvalues --- 0.12597 0.12994 0.13900 0.14067 0.14309 Eigenvalues --- 0.15358 0.17948 0.19823 0.22041 0.22461 Eigenvalues --- 0.23935 0.25436 0.26996 0.28873 0.31401 Eigenvalues --- 0.33756 0.37011 0.37914 0.38043 0.39706 Eigenvalues --- 0.39944 0.40088 0.40110 0.40477 0.40617 Eigenvalues --- 0.40672 0.40960 0.44341 0.45806 0.54422 Eigenvalues --- 0.65666 0.71380 0.79119 Eigenvectors required to have negative eigenvalues: R8 D49 D9 R7 A22 1 0.53685 0.27034 -0.26855 -0.23374 -0.21937 D12 A10 D51 D50 R3 1 -0.21547 0.19245 0.18134 0.16626 -0.14537 RFO step: Lambda0=1.390842077D-03 Lambda=-5.34290890D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.08700659 RMS(Int)= 0.00271777 Iteration 2 RMS(Cart)= 0.00438000 RMS(Int)= 0.00135018 Iteration 3 RMS(Cart)= 0.00001267 RMS(Int)= 0.00135017 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00135017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02724 -0.00014 0.00000 0.00020 0.00020 2.02744 R2 2.69318 0.00162 0.00000 0.01732 0.01757 2.71075 R3 2.54578 0.00505 0.00000 -0.00709 -0.00803 2.53775 R4 2.02529 -0.00002 0.00000 0.00079 0.00079 2.02608 R5 2.54780 0.00203 0.00000 -0.01150 -0.01033 2.53747 R6 2.01876 -0.00046 0.00000 -0.00224 -0.00224 2.01651 R7 2.58156 0.00022 0.00000 -0.01394 -0.01366 2.56790 R8 4.49196 -0.00940 0.00000 0.20563 0.20563 4.69759 R9 2.81502 0.00344 0.00000 0.03627 0.03640 2.85142 R10 2.01661 -0.00021 0.00000 -0.00518 -0.00518 2.01142 R11 2.80361 0.00373 0.00000 0.03676 0.03681 2.84043 R12 2.03275 0.00016 0.00000 -0.00275 -0.00275 2.03000 R13 2.87149 0.00161 0.00000 -0.00597 -0.00721 2.86428 R14 2.03616 0.00009 0.00000 -0.00372 -0.00372 2.03244 R15 2.88806 -0.00319 0.00000 -0.00142 -0.00036 2.88770 R16 2.04080 0.00068 0.00000 0.00028 0.00028 2.04108 R17 2.04580 0.00055 0.00000 0.00153 0.00153 2.04733 R18 2.95920 0.00125 0.00000 -0.00457 -0.00483 2.95437 R19 2.04206 -0.00035 0.00000 0.00010 0.00010 2.04215 R20 2.04451 0.00057 0.00000 0.00274 0.00274 2.04724 R21 2.28918 -0.03597 0.00000 -0.03914 -0.03914 2.25004 R22 2.60550 0.00867 0.00000 0.01556 0.01531 2.62081 R23 2.28392 -0.03344 0.00000 -0.00412 -0.00412 2.27980 R24 2.60412 0.00496 0.00000 0.03535 0.03514 2.63926 A1 2.10444 -0.00111 0.00000 -0.01369 -0.01407 2.09037 A2 2.11284 -0.00043 0.00000 -0.00627 -0.00654 2.10630 A3 2.06264 0.00120 0.00000 0.01709 0.01714 2.07978 A4 2.10511 -0.00011 0.00000 -0.01910 -0.02056 2.08456 A5 2.05244 -0.00036 0.00000 0.01838 0.02046 2.07290 A6 2.11880 -0.00002 0.00000 -0.00428 -0.00583 2.11297 A7 2.06673 0.00604 0.00000 0.05104 0.05021 2.11694 A8 1.81804 -0.00406 0.00000 -0.04214 -0.04322 1.77482 A9 2.06250 0.00118 0.00000 0.01636 0.01057 2.07306 A10 1.74055 -0.00268 0.00000 0.02357 0.02440 1.76494 A11 1.85273 0.00506 0.00000 0.02005 0.01996 1.87269 A12 1.88808 -0.00860 0.00000 -0.08819 -0.08892 1.79916 A13 2.14538 0.00413 0.00000 0.03182 0.03031 2.17569 A14 1.89252 -0.00156 0.00000 -0.00838 -0.00876 1.88376 A15 2.04335 0.00385 0.00000 0.02982 0.02825 2.07160 A16 2.04987 0.00311 0.00000 0.02546 0.02539 2.07526 A17 2.09659 0.00030 0.00000 0.00471 0.00198 2.09857 A18 2.00115 0.00168 0.00000 0.00974 0.00925 2.01040 A19 1.80425 -0.00895 0.00000 -0.07800 -0.08021 1.72404 A20 2.01882 0.00166 0.00000 0.04293 0.04226 2.06107 A21 2.11845 0.00441 0.00000 0.00137 -0.00569 2.11276 A22 1.69894 0.00916 0.00000 0.05571 0.05800 1.75694 A23 1.73043 -0.01148 0.00000 -0.09147 -0.09378 1.63665 A24 1.98980 0.00102 0.00000 0.02701 0.02626 2.01606 A25 1.92151 -0.00114 0.00000 -0.00393 -0.00368 1.91783 A26 1.86144 -0.00037 0.00000 -0.00546 -0.00566 1.85577 A27 1.94819 0.00181 0.00000 0.01330 0.01305 1.96124 A28 1.88345 -0.00053 0.00000 -0.00653 -0.00657 1.87687 A29 1.94459 -0.00014 0.00000 0.00166 0.00176 1.94635 A30 1.90152 0.00029 0.00000 0.00001 0.00003 1.90154 A31 1.94310 0.00042 0.00000 0.02174 0.02398 1.96708 A32 1.96027 0.00036 0.00000 -0.01041 -0.01140 1.94887 A33 1.83096 -0.00051 0.00000 0.00416 0.00368 1.83464 A34 1.93391 -0.00193 0.00000 -0.00370 -0.00425 1.92966 A35 1.90104 0.00289 0.00000 -0.00180 -0.00266 1.89837 A36 1.89020 -0.00105 0.00000 -0.01036 -0.01005 1.88015 A37 2.26320 0.00687 0.00000 0.00690 0.00679 2.26999 A38 1.86575 -0.00013 0.00000 0.00854 0.00871 1.87446 A39 2.15375 -0.00682 0.00000 -0.01577 -0.01589 2.13786 A40 2.23323 0.00935 0.00000 0.01570 0.01550 2.24873 A41 1.88505 -0.00306 0.00000 -0.01406 -0.01382 1.87122 A42 2.15887 -0.00576 0.00000 0.00045 0.00024 2.15910 A43 1.91900 0.00007 0.00000 -0.00374 -0.00381 1.91519 D1 -0.01303 0.00158 0.00000 0.00762 0.00737 -0.00565 D2 3.00495 -0.00294 0.00000 -0.03763 -0.03810 2.96685 D3 -3.06883 0.00593 0.00000 0.04553 0.04518 -3.02366 D4 -0.05086 0.00141 0.00000 0.00028 -0.00030 -0.05115 D5 0.01648 0.00103 0.00000 0.02540 0.02499 0.04147 D6 2.59375 0.01123 0.00000 0.10438 0.10404 2.69779 D7 3.07185 -0.00338 0.00000 -0.01308 -0.01353 3.05832 D8 -0.63406 0.00682 0.00000 0.06590 0.06551 -0.56855 D9 -1.26384 0.01181 0.00000 0.09345 0.09328 -1.17056 D10 -3.09769 0.00549 0.00000 0.05588 0.05718 -3.04051 D11 0.65004 -0.00717 0.00000 -0.07850 -0.07824 0.57180 D12 1.75311 0.00725 0.00000 0.04674 0.04598 1.79909 D13 -0.08074 0.00093 0.00000 0.00917 0.00989 -0.07085 D14 -2.61619 -0.01173 0.00000 -0.12521 -0.12554 -2.74173 D15 -0.02305 -0.00033 0.00000 0.00585 0.00572 -0.01733 D16 -2.50035 -0.01065 0.00000 -0.07938 -0.07994 -2.58029 D17 -1.97829 0.00388 0.00000 0.02069 0.02066 -1.95763 D18 1.82760 -0.00644 0.00000 -0.06453 -0.06500 1.76260 D19 2.34518 0.01269 0.00000 0.10122 0.10187 2.44706 D20 -0.13212 0.00238 0.00000 0.01599 0.01621 -0.11591 D21 -1.11977 -0.00391 0.00000 -0.07159 -0.06638 -1.18615 D22 0.95121 -0.00150 0.00000 -0.02846 -0.02682 0.92439 D23 2.97343 -0.00077 0.00000 -0.00725 -0.00964 2.96379 D24 1.02289 0.00011 0.00000 -0.02149 -0.01800 1.00489 D25 3.09386 0.00252 0.00000 0.02164 0.02157 3.11543 D26 -1.16710 0.00325 0.00000 0.04286 0.03875 -1.12836 D27 2.95487 0.00190 0.00000 -0.01681 -0.01435 2.94052 D28 -1.25734 0.00431 0.00000 0.02632 0.02522 -1.23212 D29 0.76488 0.00504 0.00000 0.04754 0.04240 0.80728 D30 -0.54414 0.00890 0.00000 0.08066 0.08093 -0.46320 D31 2.48175 0.01347 0.00000 0.10028 0.10061 2.58237 D32 -2.91459 -0.00663 0.00000 -0.03260 -0.03299 -2.94758 D33 0.11130 -0.00206 0.00000 -0.01299 -0.01331 0.09799 D34 1.51376 -0.00236 0.00000 -0.03261 -0.03257 1.48120 D35 -1.74353 0.00221 0.00000 -0.01300 -0.01289 -1.75642 D36 -2.99766 0.00065 0.00000 -0.00197 -0.00192 -2.99958 D37 0.11077 -0.00231 0.00000 -0.01364 -0.01370 0.09706 D38 0.76414 -0.00927 0.00000 -0.08353 -0.08366 0.68048 D39 -2.41063 -0.01222 0.00000 -0.09521 -0.09544 -2.50607 D40 2.85403 -0.00603 0.00000 -0.04956 -0.04932 2.80471 D41 -1.39016 -0.00745 0.00000 -0.06240 -0.06210 -1.45226 D42 0.68490 -0.00631 0.00000 -0.05831 -0.05827 0.62663 D43 -0.83705 0.00436 0.00000 0.03221 0.03200 -0.80505 D44 1.20194 0.00294 0.00000 0.01937 0.01922 1.22117 D45 -3.00618 0.00408 0.00000 0.02346 0.02305 -2.98313 D46 -0.52680 0.00630 0.00000 0.07887 0.07875 -0.44804 D47 -2.70710 0.00826 0.00000 0.07489 0.07464 -2.63246 D48 1.52673 0.00964 0.00000 0.09014 0.09021 1.61694 D49 1.42586 -0.01128 0.00000 -0.08360 -0.08306 1.34280 D50 -0.75444 -0.00932 0.00000 -0.08758 -0.08718 -0.84162 D51 -2.80380 -0.00794 0.00000 -0.07234 -0.07160 -2.87540 D52 -3.07147 -0.00635 0.00000 -0.05872 -0.05886 -3.13033 D53 1.03142 -0.00438 0.00000 -0.06270 -0.06298 0.96844 D54 -1.01794 -0.00300 0.00000 -0.04746 -0.04740 -1.06534 D55 -0.11309 -0.00097 0.00000 -0.01256 -0.01199 -0.12508 D56 2.08191 -0.00165 0.00000 -0.01269 -0.01215 2.06976 D57 -2.12373 -0.00230 0.00000 -0.02877 -0.02860 -2.15233 D58 -2.26920 -0.00071 0.00000 -0.01841 -0.01818 -2.28738 D59 -0.07421 -0.00139 0.00000 -0.01854 -0.01834 -0.09255 D60 2.00334 -0.00204 0.00000 -0.03462 -0.03479 1.96855 D61 1.93797 -0.00016 0.00000 -0.01137 -0.01115 1.92682 D62 -2.15022 -0.00084 0.00000 -0.01149 -0.01131 -2.16153 D63 -0.07267 -0.00149 0.00000 -0.02757 -0.02776 -0.10044 D64 -0.03781 0.00074 0.00000 0.00484 0.00469 -0.03312 D65 3.07320 -0.00168 0.00000 -0.00543 -0.00551 3.06769 D66 -0.04217 0.00099 0.00000 0.00615 0.00624 -0.03593 D67 2.98980 0.00654 0.00000 0.02604 0.02598 3.01578 Item Value Threshold Converged? Maximum Force 0.035965 0.000450 NO RMS Force 0.006612 0.000300 NO Maximum Displacement 0.325846 0.001800 NO RMS Displacement 0.089501 0.001200 NO Predicted change in Energy=-2.560666D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809322 1.039789 1.328641 2 1 0 -1.291500 1.330788 2.222084 3 6 0 -3.239711 0.932082 1.337482 4 1 0 -3.778133 1.139114 2.241231 5 6 0 -3.397448 2.983901 -0.845796 6 1 0 -3.962169 3.637328 -0.219050 7 6 0 -2.038698 2.988614 -0.828104 8 1 0 -1.443461 3.630410 -0.222516 9 6 0 -1.150790 0.914054 0.165044 10 1 0 -0.088358 1.072107 0.150015 11 6 0 -3.882622 0.767612 0.170158 12 1 0 -4.958002 0.783219 0.177686 13 6 0 -1.681581 -0.005080 -0.917010 14 1 0 -1.248633 0.261094 -1.870061 15 1 0 -1.335114 -1.000867 -0.667762 16 6 0 -3.243737 -0.011646 -0.978619 17 1 0 -3.587133 0.342182 -1.940239 18 1 0 -3.593061 -1.030008 -0.857931 19 6 0 -1.556709 2.649424 -2.210823 20 6 0 -3.826816 2.803135 -2.280984 21 8 0 -0.456460 2.420395 -2.604140 22 8 0 -4.926348 2.923293 -2.762683 23 8 0 -2.671396 2.579408 -3.033007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072875 0.000000 3 C 1.434466 2.176468 0.000000 4 H 2.172303 2.494083 1.072157 0.000000 5 C 3.321129 4.071817 3.000257 3.616337 0.000000 6 H 3.711779 4.290889 3.203605 3.511114 1.067093 7 C 2.915834 3.551104 3.218932 3.983354 1.358874 8 H 3.041589 3.359676 3.597372 4.210380 2.150470 9 C 1.342920 2.103540 2.395523 3.356209 3.217691 10 H 2.086127 2.409966 3.370566 4.241712 3.949263 11 C 2.390551 3.352831 1.342769 2.106721 2.485858 12 H 3.362248 4.233513 2.078415 2.403533 2.885454 13 C 2.480125 3.433747 2.896339 3.959696 3.447213 14 H 3.339526 4.229862 3.834443 4.906324 3.616656 15 H 2.893920 3.713452 3.374135 4.360057 4.490356 16 C 2.913161 3.982192 2.500993 3.460818 3.002427 17 H 3.785875 4.855122 3.348454 4.261018 2.865739 18 H 3.499554 4.511877 2.965551 3.787366 4.018691 19 C 3.896479 4.632473 4.286284 5.199668 2.315922 20 C 4.495450 5.373384 4.115681 4.818897 1.508906 21 O 4.382132 5.017666 5.049550 6.012721 3.472567 22 O 5.477443 6.371507 4.860146 5.435150 2.452685 23 O 4.705059 5.574867 4.705087 5.578252 2.339799 6 7 8 9 10 6 H 0.000000 7 C 2.119320 0.000000 8 H 2.518720 1.064399 0.000000 9 C 3.932886 2.465466 2.759429 0.000000 10 H 4.660791 2.904056 2.918904 1.074229 0.000000 11 C 2.897081 3.054413 3.781443 2.735759 3.806516 12 H 3.048773 3.794433 4.540777 3.809480 4.878284 13 C 4.353775 3.016230 3.708883 1.515714 2.199372 14 H 4.635522 3.024771 3.755616 2.139528 2.466716 15 H 5.349356 4.054220 4.653892 2.096298 2.553504 16 C 3.795800 3.236717 4.132464 2.558381 3.522038 17 H 3.736459 3.261610 4.284664 3.270324 4.140457 18 H 4.725297 4.308858 5.171463 3.284896 4.209250 19 C 3.275569 1.503089 2.220028 2.970020 3.196488 20 C 2.228401 2.311413 3.256080 4.088128 4.783543 21 O 4.411300 2.445537 2.847884 3.227931 3.088487 22 O 2.812394 3.476404 4.368406 5.182998 5.942798 23 O 3.271642 2.330097 3.242112 3.913205 4.367570 11 12 13 14 15 11 C 0.000000 12 H 1.075520 0.000000 13 C 2.573629 3.543262 0.000000 14 H 3.370008 4.269110 1.080093 0.000000 15 H 3.212386 4.125901 1.083400 1.745150 0.000000 16 C 1.528105 2.215301 1.563384 2.202157 2.172103 17 H 2.173035 2.561133 2.190597 2.340958 2.914544 18 H 2.090993 2.494666 2.169728 2.861415 2.266128 19 C 3.823632 4.555929 2.955662 2.432108 3.969228 20 C 3.186623 3.377085 3.787945 3.643879 4.825090 21 O 4.708185 5.539204 3.198478 2.414331 4.028230 22 O 3.786540 3.636852 4.744512 4.627058 5.717053 23 O 3.874266 4.331676 3.483785 2.958256 4.494264 16 17 18 19 20 16 C 0.000000 17 H 1.080661 0.000000 18 H 1.083354 1.747665 0.000000 19 C 3.383147 3.085320 4.417609 0.000000 20 C 3.155809 2.495965 4.095450 2.276387 0.000000 21 O 4.040551 3.815868 4.979237 1.190672 3.407377 22 O 3.824648 3.021927 4.586320 3.425496 1.206418 23 O 3.355837 2.652903 4.313735 1.386873 1.396634 21 22 23 21 O 0.000000 22 O 4.500882 0.000000 23 O 2.261670 2.296985 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.469697 0.255634 -0.781667 2 1 0 -3.133062 0.577073 -1.561208 3 6 0 -2.267052 -1.145704 -0.551713 4 1 0 -2.786292 -1.859948 -1.159798 5 6 0 0.668285 -0.794786 -1.063764 6 1 0 0.625199 -1.466987 -1.891397 7 6 0 0.400790 0.528896 -1.214930 8 1 0 0.150194 0.994123 -2.138895 9 6 0 -1.717021 1.144113 -0.112701 10 1 0 -1.817640 2.188304 -0.344024 11 6 0 -1.287769 -1.528565 0.283423 12 1 0 -1.082905 -2.580391 0.375259 13 6 0 -1.244078 0.837788 1.294380 14 1 0 -0.404109 1.468797 1.545136 15 1 0 -2.060714 1.103614 1.954834 16 6 0 -0.903623 -0.675289 1.491503 17 1 0 0.137727 -0.799137 1.752430 18 1 0 -1.497247 -1.062260 2.310965 19 6 0 1.247175 1.287346 -0.231232 20 6 0 1.816150 -0.912351 -0.091458 21 8 0 1.233620 2.441372 0.061582 22 8 0 2.480882 -1.881597 0.180823 23 8 0 2.086732 0.372015 0.385801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213793 0.8073219 0.6333505 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.5118102476 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.30D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 -0.005231 -0.013284 0.014443 Ang= -2.33 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.591168965 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008158306 0.001277013 0.001259249 2 1 -0.001564068 0.005167149 -0.000725715 3 6 0.008680851 0.006002319 -0.000348761 4 1 -0.000212891 0.003796526 -0.000781517 5 6 0.027014919 0.020668097 -0.013992915 6 1 -0.009786123 -0.014607817 0.005576221 7 6 -0.014409742 0.015878950 -0.021726548 8 1 0.005534045 -0.012553904 0.008966716 9 6 0.013661548 -0.016879413 0.007953550 10 1 -0.000048127 0.004782762 -0.003062312 11 6 -0.014223785 -0.021264858 0.004077741 12 1 0.000113198 0.003422078 -0.004125201 13 6 -0.006514991 0.008262659 -0.004757819 14 1 -0.000668801 -0.004641453 0.000760257 15 1 0.001166605 -0.000079998 -0.000244965 16 6 0.003218164 0.009079079 0.000420899 17 1 -0.001067665 -0.002223019 0.001014904 18 1 -0.000576903 -0.000352365 -0.002671382 19 6 0.006138356 -0.004613046 0.010217950 20 6 -0.030708013 0.005850671 0.003271960 21 8 0.000025135 0.005445954 -0.003164577 22 8 0.032096096 -0.007241890 0.008105472 23 8 -0.009709502 -0.005175494 0.003976793 ------------------------------------------------------------------- Cartesian Forces: Max 0.032096096 RMS 0.010163592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033210114 RMS 0.004658787 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 --- -0.37625 -0.01311 0.00101 0.00230 0.00677 Eigenvalues --- 0.01280 0.01509 0.01607 0.01960 0.02216 Eigenvalues --- 0.02437 0.02616 0.03060 0.03553 0.03891 Eigenvalues --- 0.04298 0.04436 0.04525 0.04820 0.05256 Eigenvalues --- 0.05412 0.05652 0.06977 0.07129 0.07433 Eigenvalues --- 0.07812 0.08761 0.09348 0.09623 0.10322 Eigenvalues --- 0.12510 0.13109 0.13850 0.14044 0.14244 Eigenvalues --- 0.16237 0.17863 0.19589 0.22057 0.22788 Eigenvalues --- 0.23854 0.25685 0.26914 0.28787 0.31284 Eigenvalues --- 0.33647 0.36923 0.37900 0.38039 0.39714 Eigenvalues --- 0.39938 0.40084 0.40119 0.40474 0.40609 Eigenvalues --- 0.40676 0.40972 0.44423 0.45632 0.54758 Eigenvalues --- 0.65813 0.71443 0.80092 Eigenvectors required to have negative eigenvalues: R8 D49 D9 R7 A22 1 -0.57762 -0.25204 0.24652 0.23539 0.20453 D12 A10 D51 D50 R3 1 0.20213 -0.19520 -0.16576 -0.14914 0.14443 RFO step: Lambda0=4.752486590D-04 Lambda=-3.32923531D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.07684331 RMS(Int)= 0.00331979 Iteration 2 RMS(Cart)= 0.00518337 RMS(Int)= 0.00117533 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00117532 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02744 0.00004 0.00000 -0.00019 -0.00019 2.02725 R2 2.71075 -0.00265 0.00000 -0.00839 -0.00837 2.70238 R3 2.53775 0.00439 0.00000 0.00530 0.00541 2.54316 R4 2.02608 0.00018 0.00000 0.00075 0.00075 2.02684 R5 2.53747 0.00320 0.00000 0.01238 0.01230 2.54976 R6 2.01651 -0.00049 0.00000 -0.00385 -0.00385 2.01266 R7 2.56790 -0.00567 0.00000 -0.00733 -0.00742 2.56048 R8 4.69759 0.00396 0.00000 -0.21941 -0.21941 4.47818 R9 2.85142 -0.01097 0.00000 -0.02968 -0.02988 2.82154 R10 2.01142 0.00063 0.00000 -0.00162 -0.00162 2.00980 R11 2.84043 -0.00644 0.00000 -0.00120 -0.00106 2.83937 R12 2.03000 0.00070 0.00000 -0.00036 -0.00036 2.02964 R13 2.86428 0.00319 0.00000 0.00744 0.00754 2.87183 R14 2.03244 -0.00009 0.00000 0.00057 0.00057 2.03301 R15 2.88770 -0.00171 0.00000 -0.00473 -0.00485 2.88285 R16 2.04108 -0.00208 0.00000 -0.00110 -0.00110 2.03998 R17 2.04733 0.00039 0.00000 0.00156 0.00156 2.04889 R18 2.95437 0.00047 0.00000 0.00204 0.00202 2.95639 R19 2.04215 -0.00129 0.00000 -0.00224 -0.00224 2.03991 R20 2.04724 0.00022 0.00000 0.00047 0.00047 2.04771 R21 2.25004 0.00002 0.00000 -0.02948 -0.02948 2.22057 R22 2.62081 0.00142 0.00000 0.01662 0.01680 2.63761 R23 2.27980 -0.03321 0.00000 -0.06038 -0.06038 2.21941 R24 2.63926 -0.00658 0.00000 -0.00548 -0.00551 2.63374 A1 2.09037 -0.00130 0.00000 -0.00208 -0.00209 2.08828 A2 2.10630 0.00065 0.00000 0.00059 0.00058 2.10688 A3 2.07978 0.00064 0.00000 0.00033 0.00030 2.08008 A4 2.08456 -0.00028 0.00000 0.00238 0.00249 2.08704 A5 2.07290 0.00204 0.00000 0.00795 0.00772 2.08063 A6 2.11297 -0.00183 0.00000 -0.01066 -0.01054 2.10243 A7 2.11694 0.00362 0.00000 0.04661 0.04738 2.16432 A8 1.77482 -0.01032 0.00000 -0.09812 -0.09976 1.67506 A9 2.07306 0.00098 0.00000 0.01668 0.00722 2.08029 A10 1.76494 0.00725 0.00000 0.07547 0.07639 1.84133 A11 1.87269 0.00110 0.00000 0.01624 0.01735 1.89004 A12 1.79916 -0.00443 0.00000 -0.08820 -0.08934 1.70982 A13 2.17569 0.00159 0.00000 0.02279 0.02195 2.19764 A14 1.88376 0.00229 0.00000 -0.00517 -0.00619 1.87756 A15 2.07160 -0.00026 0.00000 0.02421 0.02310 2.09470 A16 2.07526 0.00177 0.00000 0.01363 0.01295 2.08821 A17 2.09857 -0.00094 0.00000 0.00458 0.00410 2.10268 A18 2.01040 0.00187 0.00000 0.00918 0.00840 2.01880 A19 1.72404 -0.00994 0.00000 -0.03096 -0.03127 1.69277 A20 2.06107 0.00297 0.00000 -0.00175 -0.00227 2.05880 A21 2.11276 0.00001 0.00000 0.00511 0.00532 2.11808 A22 1.75694 -0.00262 0.00000 -0.02155 -0.02177 1.73517 A23 1.63665 0.00856 0.00000 0.05008 0.05021 1.68686 A24 2.01606 -0.00107 0.00000 -0.00176 -0.00146 2.01461 A25 1.91783 0.00068 0.00000 0.00352 0.00350 1.92133 A26 1.85577 -0.00025 0.00000 -0.00324 -0.00326 1.85252 A27 1.96124 0.00113 0.00000 0.01265 0.01267 1.97391 A28 1.87687 -0.00117 0.00000 -0.00842 -0.00843 1.86844 A29 1.94635 -0.00038 0.00000 -0.00599 -0.00600 1.94036 A30 1.90154 -0.00012 0.00000 0.00065 0.00057 1.90211 A31 1.96708 0.00108 0.00000 -0.00577 -0.00599 1.96109 A32 1.94887 0.00053 0.00000 0.01190 0.01198 1.96085 A33 1.83464 -0.00058 0.00000 0.00480 0.00484 1.83949 A34 1.92966 0.00049 0.00000 -0.00536 -0.00523 1.92442 A35 1.89837 -0.00062 0.00000 0.00308 0.00311 1.90149 A36 1.88015 -0.00111 0.00000 -0.00852 -0.00859 1.87156 A37 2.26999 0.00475 0.00000 0.01416 0.01408 2.28407 A38 1.87446 -0.00470 0.00000 -0.00678 -0.00660 1.86786 A39 2.13786 -0.00010 0.00000 -0.00737 -0.00746 2.13041 A40 2.24873 0.00708 0.00000 0.03697 0.03682 2.28555 A41 1.87122 0.00009 0.00000 -0.00179 -0.00250 1.86872 A42 2.15910 -0.00699 0.00000 -0.03096 -0.03119 2.12791 A43 1.91519 0.00141 0.00000 0.00016 0.00018 1.91537 D1 -0.00565 -0.00150 0.00000 -0.01810 -0.01811 -0.02376 D2 2.96685 -0.00211 0.00000 -0.02128 -0.02132 2.94553 D3 -3.02366 -0.00145 0.00000 -0.00763 -0.00758 -3.03123 D4 -0.05115 -0.00206 0.00000 -0.01081 -0.01079 -0.06194 D5 0.04147 -0.00050 0.00000 -0.01624 -0.01637 0.02511 D6 2.69779 0.00622 0.00000 0.04910 0.04918 2.74697 D7 3.05832 -0.00070 0.00000 -0.02700 -0.02721 3.03111 D8 -0.56855 0.00603 0.00000 0.03834 0.03833 -0.53021 D9 -1.17056 -0.00672 0.00000 -0.05118 -0.05108 -1.22164 D10 -3.04051 0.00143 0.00000 -0.00643 -0.00638 -3.04689 D11 0.57180 -0.00282 0.00000 -0.00969 -0.00972 0.56209 D12 1.79909 -0.00718 0.00000 -0.05307 -0.05300 1.74610 D13 -0.07085 0.00097 0.00000 -0.00832 -0.00830 -0.07915 D14 -2.74173 -0.00328 0.00000 -0.01158 -0.01163 -2.75336 D15 -0.01733 -0.00032 0.00000 -0.01079 -0.01024 -0.02758 D16 -2.58029 -0.00643 0.00000 -0.08891 -0.08846 -2.66875 D17 -1.95763 0.00571 0.00000 0.03636 0.03628 -1.92135 D18 1.76260 -0.00040 0.00000 -0.04177 -0.04194 1.72066 D19 2.44706 0.00738 0.00000 0.09825 0.09839 2.54545 D20 -0.11591 0.00127 0.00000 0.02012 0.02018 -0.09572 D21 -1.18615 -0.00157 0.00000 -0.00218 0.00095 -1.18520 D22 0.92439 -0.00229 0.00000 -0.02000 -0.01617 0.90822 D23 2.96379 -0.00175 0.00000 -0.01322 -0.00955 2.95424 D24 1.00489 0.00123 0.00000 0.04034 0.04003 1.04492 D25 3.11543 0.00051 0.00000 0.02252 0.02291 3.13834 D26 -1.12836 0.00105 0.00000 0.02930 0.02953 -1.09882 D27 2.94052 0.00343 0.00000 0.05576 0.05170 2.99222 D28 -1.23212 0.00270 0.00000 0.03794 0.03458 -1.19754 D29 0.80728 0.00324 0.00000 0.04472 0.04120 0.84847 D30 -0.46320 0.00669 0.00000 0.06668 0.06686 -0.39634 D31 2.58237 0.00833 0.00000 0.11331 0.11422 2.69659 D32 -2.94758 -0.00198 0.00000 -0.05276 -0.05369 -3.00126 D33 0.09799 -0.00035 0.00000 -0.00613 -0.00633 0.09167 D34 1.48120 -0.00858 0.00000 -0.10652 -0.10687 1.37433 D35 -1.75642 -0.00695 0.00000 -0.05990 -0.05951 -1.81593 D36 -2.99958 -0.00133 0.00000 -0.02911 -0.02907 -3.02865 D37 0.09706 -0.00234 0.00000 -0.02923 -0.02881 0.06825 D38 0.68048 -0.00766 0.00000 -0.10204 -0.10215 0.57833 D39 -2.50607 -0.00867 0.00000 -0.10217 -0.10189 -2.60795 D40 2.80471 -0.00299 0.00000 -0.03085 -0.03089 2.77382 D41 -1.45226 -0.00416 0.00000 -0.04076 -0.04083 -1.49308 D42 0.62663 -0.00383 0.00000 -0.03489 -0.03503 0.59160 D43 -0.80505 0.00350 0.00000 0.03342 0.03344 -0.77161 D44 1.22117 0.00234 0.00000 0.02351 0.02350 1.24467 D45 -2.98313 0.00267 0.00000 0.02939 0.02930 -2.95383 D46 -0.44804 0.00478 0.00000 0.01029 0.01026 -0.43779 D47 -2.63246 0.00287 0.00000 0.01253 0.01249 -2.61997 D48 1.61694 0.00425 0.00000 0.01392 0.01381 1.63076 D49 1.34280 -0.00158 0.00000 0.00629 0.00639 1.34918 D50 -0.84162 -0.00350 0.00000 0.00853 0.00862 -0.83301 D51 -2.87540 -0.00211 0.00000 0.00991 0.00994 -2.86546 D52 -3.13033 -0.00038 0.00000 0.00717 0.00727 -3.12306 D53 0.96844 -0.00230 0.00000 0.00941 0.00950 0.97794 D54 -1.06534 -0.00091 0.00000 0.01079 0.01083 -1.05452 D55 -0.12508 -0.00145 0.00000 0.01208 0.01203 -0.11304 D56 2.06976 0.00045 0.00000 0.01924 0.01923 2.08899 D57 -2.15233 -0.00098 0.00000 0.00759 0.00761 -2.14472 D58 -2.28738 -0.00291 0.00000 0.00250 0.00245 -2.28493 D59 -0.09255 -0.00100 0.00000 0.00966 0.00965 -0.08290 D60 1.96855 -0.00244 0.00000 -0.00199 -0.00196 1.96658 D61 1.92682 -0.00116 0.00000 0.01610 0.01606 1.94288 D62 -2.16153 0.00075 0.00000 0.02326 0.02325 -2.13828 D63 -0.10044 -0.00069 0.00000 0.01161 0.01164 -0.08880 D64 -0.03312 0.00206 0.00000 0.02406 0.02363 -0.00948 D65 3.06769 0.00131 0.00000 0.02462 0.02454 3.09223 D66 -0.03593 -0.00110 0.00000 -0.01152 -0.01115 -0.04708 D67 3.01578 0.00136 0.00000 0.03665 0.03544 3.05121 Item Value Threshold Converged? Maximum Force 0.033210 0.000450 NO RMS Force 0.004659 0.000300 NO Maximum Displacement 0.368413 0.001800 NO RMS Displacement 0.078207 0.001200 NO Predicted change in Energy=-1.431957D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.819840 1.051122 1.323682 2 1 0 -1.323178 1.362006 2.222307 3 6 0 -3.248503 1.000907 1.286134 4 1 0 -3.810401 1.253599 2.164082 5 6 0 -3.359781 2.966306 -0.796932 6 1 0 -3.968806 3.519799 -0.120859 7 6 0 -2.006758 3.032373 -0.825983 8 1 0 -1.398837 3.648699 -0.208168 9 6 0 -1.126401 0.858246 0.186546 10 1 0 -0.061079 0.994772 0.184306 11 6 0 -3.870578 0.833407 0.100591 12 1 0 -4.944887 0.887520 0.082578 13 6 0 -1.677423 -0.038764 -0.909469 14 1 0 -1.211587 0.200461 -1.853456 15 1 0 -1.375963 -1.048133 -0.652879 16 6 0 -3.237104 0.014075 -1.019532 17 1 0 -3.531238 0.360863 -1.998556 18 1 0 -3.632278 -0.988010 -0.901807 19 6 0 -1.566280 2.702272 -2.224056 20 6 0 -3.847258 2.727618 -2.187876 21 8 0 -0.492730 2.543015 -2.674527 22 8 0 -4.933906 2.728338 -2.633478 23 8 0 -2.722386 2.539856 -2.989034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072776 0.000000 3 C 1.430039 2.171103 0.000000 4 H 2.170163 2.490265 1.072556 0.000000 5 C 3.245974 3.979615 2.866066 3.450222 0.000000 6 H 3.577586 4.140754 2.973766 3.222067 1.065055 7 C 2.929394 3.542524 3.182738 3.918885 1.354947 8 H 3.044866 3.337948 3.558792 4.144842 2.158149 9 C 1.345784 2.106375 2.394319 3.357202 3.224768 10 H 2.096328 2.425120 3.372497 4.247814 3.966259 11 C 2.397682 3.357133 1.349277 2.106699 2.369750 12 H 3.366456 4.233244 2.083056 2.398694 2.758161 13 C 2.488995 3.449010 2.893075 3.958095 3.445786 14 H 3.344817 4.239515 3.827109 4.899342 3.657988 15 H 2.917309 3.752100 3.385963 4.377183 4.480179 16 C 2.928269 3.998694 2.508000 3.464172 2.963152 17 H 3.800343 4.867597 3.358390 4.266435 2.874305 18 H 3.520766 4.540331 2.981638 3.802133 3.965081 19 C 3.921356 4.650328 4.248052 5.137167 2.307172 20 C 4.387722 5.261710 3.925403 4.594958 1.493095 21 O 4.469076 5.105234 5.065493 6.006803 3.453190 22 O 5.307502 6.203456 4.603038 5.143317 2.430514 23 O 4.650853 5.522969 4.574082 5.421517 2.322379 6 7 8 9 10 6 H 0.000000 7 C 2.141126 0.000000 8 H 2.574681 1.063541 0.000000 9 C 3.906102 2.554813 2.831368 0.000000 10 H 4.662534 2.993020 2.997826 1.074038 0.000000 11 C 2.697293 3.027840 3.759083 2.745635 3.813835 12 H 2.814785 3.749464 4.503678 3.820013 4.886045 13 C 4.305313 3.089873 3.763883 1.519705 2.208418 14 H 4.649963 3.115722 3.825229 2.145122 2.471249 15 H 5.279383 4.132602 4.717894 2.097903 2.569682 16 C 3.692304 3.265171 4.153075 2.573387 3.535270 17 H 3.700823 3.291798 4.308421 3.287142 4.148341 18 H 4.587317 4.337228 5.193117 3.297362 4.226646 19 C 3.296046 1.502529 2.233286 3.066745 3.313819 20 C 2.216954 2.309778 3.280611 4.066386 4.792198 21 O 4.422492 2.439030 2.850701 3.380196 3.279681 22 O 2.805545 3.453647 4.384736 5.093807 5.889788 23 O 3.277237 2.330984 3.273306 3.931830 4.420399 11 12 13 14 15 11 C 0.000000 12 H 1.075821 0.000000 13 C 2.567262 3.538147 0.000000 14 H 3.359933 4.261197 1.079510 0.000000 15 H 3.214190 4.126120 1.084225 1.739941 0.000000 16 C 1.525539 2.212255 1.564453 2.198383 2.174067 17 H 2.178272 2.570387 2.186880 2.329713 2.905396 18 H 2.092642 2.491900 2.173152 2.859693 2.270801 19 C 3.769141 4.475362 3.042001 2.553862 4.070671 20 C 2.970801 3.121812 3.741040 3.666759 4.766531 21 O 4.694028 5.492176 3.344325 2.584274 4.214678 22 O 3.492357 3.281112 4.608009 4.566646 5.553689 23 O 3.711616 4.135762 3.473589 3.007460 4.488223 16 17 18 19 20 16 C 0.000000 17 H 1.079475 0.000000 18 H 1.083603 1.741415 0.000000 19 C 3.386582 3.064980 4.431125 0.000000 20 C 3.016725 2.395253 3.937776 2.281406 0.000000 21 O 4.082418 3.801480 5.046527 1.175074 3.394668 22 O 3.584854 2.824100 4.301646 3.392522 1.174463 23 O 3.243986 2.526519 4.198840 1.395762 1.393717 21 22 23 21 O 0.000000 22 O 4.445231 0.000000 23 O 2.251730 2.247836 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451121 0.315893 -0.760074 2 1 0 -3.104346 0.650001 -1.542709 3 6 0 -2.201761 -1.082589 -0.595524 4 1 0 -2.687528 -1.786713 -1.242530 5 6 0 0.597993 -0.742404 -1.105415 6 1 0 0.449971 -1.445450 -1.891645 7 6 0 0.424935 0.594511 -1.241761 8 1 0 0.149479 1.099925 -2.136077 9 6 0 -1.742745 1.198795 -0.032185 10 1 0 -1.849854 2.250577 -0.221494 11 6 0 -1.213377 -1.482400 0.231395 12 1 0 -0.984159 -2.532709 0.272646 13 6 0 -1.237808 0.827168 1.352168 14 1 0 -0.413108 1.466019 1.629803 15 1 0 -2.050572 1.041441 2.037037 16 6 0 -0.850212 -0.683191 1.479050 17 1 0 0.192706 -0.780851 1.739913 18 1 0 -1.425156 -1.127654 2.282846 19 6 0 1.316110 1.271936 -0.239515 20 6 0 1.692904 -0.974815 -0.117242 21 8 0 1.414039 2.403675 0.061107 22 8 0 2.245931 -1.960772 0.201214 23 8 0 2.054162 0.270596 0.393533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2096132 0.8349357 0.6531587 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.5597760706 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.12D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 -0.010897 -0.002103 0.016372 Ang= -2.27 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.599792287 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002480972 0.000813600 -0.003203002 2 1 -0.000924855 0.004235188 -0.000884307 3 6 0.003185804 0.000977727 -0.004080167 4 1 0.000409646 0.003487402 -0.000641388 5 6 0.018314533 0.021152790 -0.005586803 6 1 -0.004462544 -0.009851630 0.003990441 7 6 -0.014561684 0.012806847 -0.021420145 8 1 0.005109935 -0.011330674 0.007121528 9 6 0.005518313 -0.014235619 0.009316680 10 1 -0.000096709 0.003364506 -0.002008689 11 6 -0.012597816 -0.019732667 0.010065831 12 1 0.000226435 0.003187339 -0.003804187 13 6 -0.003417166 0.007900322 -0.003267405 14 1 -0.000036464 -0.001610315 -0.000794005 15 1 0.000817847 0.000033024 0.000064778 16 6 0.006166907 0.007090179 0.001606771 17 1 -0.001532764 -0.001769699 0.001367942 18 1 0.000156857 -0.000314261 -0.001590586 19 6 -0.023524892 -0.002038455 0.018927997 20 6 0.023585454 -0.000652570 0.010491267 21 8 0.028768061 0.000155213 -0.012846735 22 8 -0.029478525 -0.000818768 -0.009133901 23 8 0.000854600 -0.002849478 0.006308084 ------------------------------------------------------------------- Cartesian Forces: Max 0.029478525 RMS 0.009956511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031186414 RMS 0.004502538 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 --- -0.37329 -0.00911 -0.00169 0.00319 0.00657 Eigenvalues --- 0.01266 0.01417 0.01541 0.01961 0.02220 Eigenvalues --- 0.02442 0.02740 0.03067 0.03466 0.03830 Eigenvalues --- 0.04241 0.04402 0.04491 0.04776 0.05300 Eigenvalues --- 0.05417 0.05712 0.06927 0.07119 0.07481 Eigenvalues --- 0.07694 0.08657 0.09399 0.10014 0.10352 Eigenvalues --- 0.12444 0.13075 0.13813 0.13973 0.14232 Eigenvalues --- 0.16719 0.17746 0.19614 0.22139 0.22687 Eigenvalues --- 0.23882 0.25557 0.26907 0.28806 0.31327 Eigenvalues --- 0.33589 0.37049 0.37885 0.38065 0.39717 Eigenvalues --- 0.39936 0.40081 0.40117 0.40474 0.40605 Eigenvalues --- 0.40679 0.40973 0.44418 0.45512 0.59793 Eigenvalues --- 0.67508 0.72135 0.80215 Eigenvectors required to have negative eigenvalues: R8 D49 D9 R7 A22 1 0.57152 0.25347 -0.25011 -0.23526 -0.20671 D12 A10 D51 D50 R3 1 -0.20586 0.19673 0.16707 0.15006 -0.14431 RFO step: Lambda0=3.251238543D-04 Lambda=-2.67186019D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.06154353 RMS(Int)= 0.00233313 Iteration 2 RMS(Cart)= 0.00366383 RMS(Int)= 0.00086004 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00086003 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02725 0.00006 0.00000 0.00024 0.00024 2.02750 R2 2.70238 -0.00081 0.00000 -0.00718 -0.00715 2.69523 R3 2.54316 -0.00160 0.00000 -0.00477 -0.00465 2.53851 R4 2.02684 0.00008 0.00000 0.00044 0.00044 2.02728 R5 2.54976 -0.00211 0.00000 -0.00183 -0.00192 2.54784 R6 2.01266 -0.00003 0.00000 -0.00372 -0.00372 2.00894 R7 2.56048 -0.00607 0.00000 -0.04800 -0.04778 2.51270 R8 4.47818 0.00772 0.00000 -0.21359 -0.21359 4.26459 R9 2.82154 -0.00278 0.00000 0.05307 0.05280 2.87434 R10 2.00980 0.00049 0.00000 -0.00242 -0.00242 2.00738 R11 2.83937 -0.00682 0.00000 -0.05651 -0.05611 2.78326 R12 2.02964 0.00034 0.00000 -0.00097 -0.00097 2.02866 R13 2.87183 -0.00030 0.00000 -0.01444 -0.01437 2.85746 R14 2.03301 0.00000 0.00000 0.00124 0.00124 2.03424 R15 2.88285 -0.00112 0.00000 -0.00600 -0.00610 2.87675 R16 2.03998 0.00032 0.00000 0.00296 0.00296 2.04294 R17 2.04889 0.00021 0.00000 0.00169 0.00169 2.05058 R18 2.95639 0.00012 0.00000 -0.00308 -0.00311 2.95328 R19 2.03991 -0.00139 0.00000 -0.00347 -0.00347 2.03644 R20 2.04771 0.00006 0.00000 0.00031 0.00031 2.04802 R21 2.22057 0.03119 0.00000 0.05270 0.05270 2.27327 R22 2.63761 0.00005 0.00000 0.00792 0.00795 2.64556 R23 2.21941 0.03074 0.00000 0.05712 0.05712 2.27654 R24 2.63374 0.00056 0.00000 -0.00207 -0.00244 2.63131 A1 2.08828 -0.00106 0.00000 -0.00561 -0.00578 2.08250 A2 2.10688 0.00010 0.00000 -0.00339 -0.00360 2.10328 A3 2.08008 0.00084 0.00000 0.00554 0.00554 2.08562 A4 2.08704 -0.00087 0.00000 -0.00540 -0.00547 2.08157 A5 2.08063 0.00159 0.00000 0.00152 0.00134 2.08197 A6 2.10243 -0.00090 0.00000 -0.00013 -0.00017 2.10226 A7 2.16432 0.00327 0.00000 0.05307 0.05376 2.21808 A8 1.67506 -0.00532 0.00000 -0.08608 -0.08738 1.58767 A9 2.08029 -0.00039 0.00000 -0.00409 -0.01038 2.06991 A10 1.84133 0.00092 0.00000 0.06295 0.06289 1.90422 A11 1.89004 0.00047 0.00000 0.00208 0.00307 1.89310 A12 1.70982 -0.00135 0.00000 -0.06774 -0.06804 1.64178 A13 2.19764 0.00049 0.00000 0.02592 0.02339 2.22103 A14 1.87756 0.00452 0.00000 0.02109 0.01956 1.89712 A15 2.09470 -0.00194 0.00000 0.00853 0.00546 2.10016 A16 2.08821 0.00082 0.00000 0.00843 0.00711 2.09532 A17 2.10268 0.00015 0.00000 0.01455 0.01370 2.11638 A18 2.01880 0.00090 0.00000 0.00825 0.00698 2.02578 A19 1.69277 -0.00497 0.00000 -0.03355 -0.03348 1.65929 A20 2.05880 0.00167 0.00000 0.00642 0.00641 2.06521 A21 2.11808 -0.00066 0.00000 0.00096 0.00093 2.11902 A22 1.73517 -0.00048 0.00000 0.00366 0.00365 1.73882 A23 1.68686 0.00153 0.00000 0.02124 0.02128 1.70814 A24 2.01461 0.00080 0.00000 -0.00305 -0.00309 2.01151 A25 1.92133 0.00059 0.00000 -0.00098 -0.00100 1.92032 A26 1.85252 -0.00031 0.00000 0.00542 0.00546 1.85798 A27 1.97391 0.00008 0.00000 0.00194 0.00190 1.97581 A28 1.86844 -0.00052 0.00000 -0.00515 -0.00515 1.86329 A29 1.94036 0.00026 0.00000 -0.00357 -0.00357 1.93679 A30 1.90211 -0.00018 0.00000 0.00240 0.00240 1.90451 A31 1.96109 0.00115 0.00000 0.00597 0.00572 1.96681 A32 1.96085 -0.00057 0.00000 0.00102 0.00115 1.96200 A33 1.83949 0.00006 0.00000 0.00305 0.00302 1.84251 A34 1.92442 0.00049 0.00000 -0.00624 -0.00617 1.91825 A35 1.90149 -0.00054 0.00000 0.00641 0.00644 1.90792 A36 1.87156 -0.00072 0.00000 -0.01032 -0.01034 1.86123 A37 2.28407 0.00191 0.00000 0.00691 0.00656 2.29062 A38 1.86786 -0.00399 0.00000 0.00079 0.00147 1.86933 A39 2.13041 0.00209 0.00000 -0.00757 -0.00791 2.12250 A40 2.28555 -0.00104 0.00000 -0.02743 -0.02730 2.25825 A41 1.86872 -0.00349 0.00000 -0.03374 -0.03406 1.83466 A42 2.12791 0.00460 0.00000 0.06157 0.06172 2.18963 A43 1.91537 0.00255 0.00000 0.00772 0.00768 1.92304 D1 -0.02376 -0.00070 0.00000 -0.01288 -0.01281 -0.03657 D2 2.94553 -0.00198 0.00000 -0.03903 -0.03884 2.90669 D3 -3.03123 0.00032 0.00000 0.01650 0.01658 -3.01466 D4 -0.06194 -0.00095 0.00000 -0.00965 -0.00945 -0.07139 D5 0.02511 -0.00018 0.00000 -0.01458 -0.01458 0.01053 D6 2.74697 0.00511 0.00000 0.07220 0.07242 2.81939 D7 3.03111 -0.00131 0.00000 -0.04445 -0.04448 2.98663 D8 -0.53021 0.00399 0.00000 0.04233 0.04252 -0.48769 D9 -1.22164 -0.00136 0.00000 -0.02134 -0.02138 -1.24302 D10 -3.04689 0.00164 0.00000 -0.00782 -0.00780 -3.05469 D11 0.56209 -0.00293 0.00000 -0.01744 -0.01738 0.54470 D12 1.74610 -0.00263 0.00000 -0.04825 -0.04825 1.69784 D13 -0.07915 0.00036 0.00000 -0.03473 -0.03468 -0.11383 D14 -2.75336 -0.00420 0.00000 -0.04435 -0.04425 -2.79762 D15 -0.02758 0.00070 0.00000 0.01211 0.01248 -0.01510 D16 -2.66875 -0.00520 0.00000 -0.10332 -0.10399 -2.77274 D17 -1.92135 0.00524 0.00000 0.04699 0.04727 -1.87408 D18 1.72066 -0.00066 0.00000 -0.06844 -0.06920 1.65147 D19 2.54545 0.00619 0.00000 0.09599 0.09681 2.64226 D20 -0.09572 0.00029 0.00000 -0.01944 -0.01966 -0.11538 D21 -1.18520 -0.00047 0.00000 0.01620 0.01823 -1.16697 D22 0.90822 -0.00015 0.00000 0.01496 0.01716 0.92538 D23 2.95424 0.00095 0.00000 0.01782 0.02020 2.97444 D24 1.04492 0.00113 0.00000 0.05896 0.05876 1.10367 D25 3.13834 0.00145 0.00000 0.05772 0.05769 -3.08716 D26 -1.09882 0.00256 0.00000 0.06058 0.06073 -1.03810 D27 2.99222 0.00140 0.00000 0.05361 0.05126 3.04348 D28 -1.19754 0.00172 0.00000 0.05236 0.05019 -1.14735 D29 0.84847 0.00282 0.00000 0.05523 0.05323 0.90170 D30 -0.39634 0.00430 0.00000 0.10755 0.10708 -0.28926 D31 2.69659 0.00592 0.00000 0.11885 0.11811 2.81470 D32 -3.00126 -0.00226 0.00000 0.00680 0.00712 -2.99414 D33 0.09167 -0.00064 0.00000 0.01810 0.01815 0.10982 D34 1.37433 -0.00285 0.00000 -0.03506 -0.03473 1.33960 D35 -1.81593 -0.00123 0.00000 -0.02376 -0.02370 -1.83962 D36 -3.02865 -0.00050 0.00000 0.00953 0.00955 -3.01910 D37 0.06825 -0.00040 0.00000 0.01262 0.01264 0.08089 D38 0.57833 -0.00666 0.00000 -0.10342 -0.10314 0.47519 D39 -2.60795 -0.00656 0.00000 -0.10033 -0.10005 -2.70800 D40 2.77382 -0.00283 0.00000 -0.05552 -0.05564 2.71818 D41 -1.49308 -0.00332 0.00000 -0.05911 -0.05923 -1.55231 D42 0.59160 -0.00370 0.00000 -0.05151 -0.05157 0.54004 D43 -0.77161 0.00225 0.00000 0.02793 0.02803 -0.74359 D44 1.24467 0.00176 0.00000 0.02434 0.02444 1.26910 D45 -2.95383 0.00139 0.00000 0.03195 0.03209 -2.92173 D46 -0.43779 0.00329 0.00000 0.00528 0.00522 -0.43256 D47 -2.61997 0.00218 0.00000 0.00811 0.00806 -2.61192 D48 1.63076 0.00330 0.00000 0.01811 0.01804 1.64879 D49 1.34918 -0.00184 0.00000 -0.02088 -0.02087 1.32831 D50 -0.83301 -0.00295 0.00000 -0.01805 -0.01804 -0.85105 D51 -2.86546 -0.00184 0.00000 -0.00805 -0.00806 -2.87352 D52 -3.12306 -0.00140 0.00000 -0.00646 -0.00643 -3.12949 D53 0.97794 -0.00251 0.00000 -0.00363 -0.00360 0.97434 D54 -1.05452 -0.00140 0.00000 0.00637 0.00638 -1.04814 D55 -0.11304 0.00008 0.00000 0.02661 0.02652 -0.08652 D56 2.08899 0.00058 0.00000 0.02763 0.02755 2.11654 D57 -2.14472 -0.00032 0.00000 0.01532 0.01526 -2.12946 D58 -2.28493 -0.00097 0.00000 0.02922 0.02920 -2.25573 D59 -0.08290 -0.00047 0.00000 0.03024 0.03023 -0.05267 D60 1.96658 -0.00138 0.00000 0.01793 0.01794 1.98452 D61 1.94288 -0.00037 0.00000 0.03617 0.03614 1.97902 D62 -2.13828 0.00012 0.00000 0.03718 0.03716 -2.10111 D63 -0.08880 -0.00078 0.00000 0.02487 0.02488 -0.06392 D64 -0.00948 0.00022 0.00000 0.00127 0.00166 -0.00783 D65 3.09223 0.00032 0.00000 0.00446 0.00481 3.09704 D66 -0.04708 0.00025 0.00000 -0.01056 -0.01062 -0.05770 D67 3.05121 0.00152 0.00000 -0.00320 -0.00302 3.04819 Item Value Threshold Converged? Maximum Force 0.031186 0.000450 NO RMS Force 0.004503 0.000300 NO Maximum Displacement 0.238153 0.001800 NO RMS Displacement 0.063621 0.001200 NO Predicted change in Energy=-1.045096D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840384 1.073101 1.312070 2 1 0 -1.362514 1.420313 2.207731 3 6 0 -3.264825 1.055230 1.242409 4 1 0 -3.835608 1.357335 2.099040 5 6 0 -3.317350 2.927454 -0.742637 6 1 0 -3.948019 3.393774 -0.025035 7 6 0 -1.993696 3.020707 -0.827775 8 1 0 -1.347276 3.585639 -0.202159 9 6 0 -1.120889 0.838577 0.202186 10 1 0 -0.057961 0.988883 0.208785 11 6 0 -3.864640 0.885426 0.046923 12 1 0 -4.937765 0.955673 -0.000712 13 6 0 -1.663635 -0.020066 -0.917908 14 1 0 -1.180449 0.238263 -1.849853 15 1 0 -1.376541 -1.041210 -0.689160 16 6 0 -3.218619 0.056198 -1.054199 17 1 0 -3.484049 0.403186 -2.039312 18 1 0 -3.636613 -0.938526 -0.952448 19 6 0 -1.582754 2.669046 -2.197705 20 6 0 -3.871759 2.657631 -2.133096 21 8 0 -0.493368 2.512754 -2.683428 22 8 0 -5.015752 2.643085 -2.510389 23 8 0 -2.752737 2.467875 -2.939717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072905 0.000000 3 C 1.426255 2.164236 0.000000 4 H 2.163569 2.476282 1.072789 0.000000 5 C 3.137176 3.846756 2.729174 3.287704 0.000000 6 H 3.408152 3.945204 2.746263 2.944727 1.063086 7 C 2.897518 3.489119 3.124825 3.837407 1.329663 8 H 2.974709 3.239821 3.488085 4.056187 2.146279 9 C 1.343323 2.102145 2.392794 3.352143 3.174986 10 H 2.097942 2.425649 3.369978 4.240216 3.909843 11 C 2.394459 3.349005 1.348259 2.105879 2.256725 12 H 3.366149 4.227947 2.086622 2.405211 2.657841 13 C 2.489790 3.454705 2.896039 3.964426 3.384282 14 H 3.336199 4.230175 3.817609 4.888348 3.608881 15 H 2.947946 3.801483 3.419304 4.424261 4.418133 16 C 2.921105 3.993260 2.504917 3.466489 2.889798 17 H 3.792385 4.855187 3.353046 4.261450 2.842725 18 H 3.521522 4.552184 2.988425 3.823892 3.884810 19 C 3.864186 4.584289 4.155496 5.025729 2.278775 20 C 4.301906 5.164306 3.785512 4.427534 1.521036 21 O 4.455453 5.086480 5.021708 5.947904 3.451597 22 O 5.211430 6.091139 4.435147 4.928766 2.467870 23 O 4.566779 5.433813 4.443869 5.272094 2.314554 6 7 8 9 10 6 H 0.000000 7 C 2.145449 0.000000 8 H 2.613819 1.062262 0.000000 9 C 3.817502 2.565989 2.785873 0.000000 10 H 4.579380 2.991627 2.928198 1.073523 0.000000 11 C 2.510765 2.970682 3.700042 2.748540 3.811523 12 H 2.631450 3.689979 4.455212 3.824058 4.884411 13 C 4.203562 3.059961 3.689645 1.512101 2.205811 14 H 4.576752 3.073762 3.734655 2.138875 2.461991 15 H 5.169396 4.110872 4.652500 2.096057 2.581906 16 C 3.567999 3.215590 4.084709 2.567312 3.529134 17 H 3.635409 3.246598 4.250758 3.286092 4.139452 18 H 4.441384 4.288385 5.125628 3.289398 4.227306 19 C 3.292446 1.472836 2.208573 3.053426 3.307436 20 C 2.234199 2.315775 3.311002 4.041013 4.776419 21 O 4.447231 2.439764 2.834949 3.394616 3.297978 22 O 2.807235 3.479456 4.435544 5.077821 5.891518 23 O 3.283498 2.311291 3.273979 3.897318 4.400261 11 12 13 14 15 11 C 0.000000 12 H 1.076476 0.000000 13 C 2.568120 3.537406 0.000000 14 H 3.349845 4.248697 1.081075 0.000000 15 H 3.231778 4.140510 1.085120 1.738594 0.000000 16 C 1.522311 2.207793 1.562807 2.195530 2.175043 17 H 2.174806 2.564064 2.179587 2.317255 2.889772 18 H 2.092257 2.487325 2.176557 2.867561 2.277672 19 C 3.664240 4.361023 2.979219 2.488284 4.010516 20 C 2.809492 2.929180 3.677303 3.629975 4.689616 21 O 4.633410 5.419791 3.301782 2.517983 4.169864 22 O 3.309723 3.025214 4.567829 4.574826 5.489515 23 O 3.558158 3.962177 3.385809 2.937867 4.390057 16 17 18 19 20 16 C 0.000000 17 H 1.077638 0.000000 18 H 1.083765 1.733419 0.000000 19 C 3.287953 2.962117 4.334002 0.000000 20 C 2.891032 2.289463 3.792304 2.289945 0.000000 21 O 4.014480 3.716092 4.978716 1.202962 3.425987 22 O 3.470182 2.754120 4.142119 3.447306 1.204691 23 O 3.096516 2.368224 4.041539 1.399969 1.392427 21 22 23 21 O 0.000000 22 O 4.527570 0.000000 23 O 2.274302 2.310034 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.433883 0.230077 -0.727800 2 1 0 -3.087329 0.520058 -1.527827 3 6 0 -2.098021 -1.146412 -0.564466 4 1 0 -2.531151 -1.873690 -1.223513 5 6 0 0.537583 -0.699025 -1.113850 6 1 0 0.317820 -1.448495 -1.835064 7 6 0 0.389608 0.615088 -1.252466 8 1 0 0.039752 1.135949 -2.109616 9 6 0 -1.786061 1.159188 -0.005583 10 1 0 -1.927098 2.201564 -0.220090 11 6 0 -1.078931 -1.484407 0.251019 12 1 0 -0.785838 -2.519034 0.300449 13 6 0 -1.203392 0.832850 1.351049 14 1 0 -0.395337 1.513432 1.580350 15 1 0 -1.987867 1.022910 2.076281 16 6 0 -0.736578 -0.653070 1.479475 17 1 0 0.313282 -0.688391 1.719992 18 1 0 -1.259832 -1.123235 2.303911 19 6 0 1.252857 1.293569 -0.270778 20 6 0 1.655871 -0.955257 -0.115186 21 8 0 1.351667 2.454104 0.030075 22 8 0 2.190896 -1.992345 0.183942 23 8 0 1.996097 0.301155 0.379314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961471 0.8770207 0.6727563 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.6573485801 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.88D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.004056 -0.008160 -0.010164 Ang= 1.56 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.601403056 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000540204 0.000759308 -0.000088506 2 1 -0.000569127 0.002483313 -0.000589915 3 6 0.003762600 -0.001688111 0.000067041 4 1 0.000032855 0.001908197 -0.000501295 5 6 -0.024699454 0.016527506 -0.015252060 6 1 -0.000143923 -0.001957578 0.001072654 7 6 0.014176127 0.013250705 -0.009714539 8 1 0.003446153 -0.008675591 0.005342549 9 6 0.004506857 -0.009246438 0.007749593 10 1 0.000247802 0.001607351 -0.000929451 11 6 -0.013216838 -0.021843876 0.008824991 12 1 0.000908451 0.003693025 -0.003479093 13 6 -0.002351466 0.003767637 -0.004849564 14 1 -0.000108013 -0.002242758 0.000660578 15 1 0.000317875 0.000164727 0.000275035 16 6 0.005206254 0.001863718 0.001115667 17 1 -0.001576691 -0.002941112 0.001520619 18 1 0.001166065 -0.000692219 -0.000469909 19 6 0.022655727 -0.005787540 -0.009342521 20 6 -0.015371598 0.007419816 0.010769952 21 8 -0.020446673 0.006263420 0.006740009 22 8 0.032400508 -0.002246697 0.003990214 23 8 -0.009803287 -0.002386803 -0.002912048 ------------------------------------------------------------------- Cartesian Forces: Max 0.032400508 RMS 0.008914366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031990561 RMS 0.005212472 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.36775 -0.01756 -0.00161 0.00403 0.00750 Eigenvalues --- 0.01203 0.01493 0.01941 0.02098 0.02210 Eigenvalues --- 0.02680 0.02778 0.03050 0.03437 0.03823 Eigenvalues --- 0.04204 0.04372 0.04556 0.04845 0.05413 Eigenvalues --- 0.05522 0.05906 0.06793 0.07131 0.07247 Eigenvalues --- 0.07486 0.08626 0.09427 0.10076 0.10774 Eigenvalues --- 0.12497 0.13101 0.13810 0.14133 0.14239 Eigenvalues --- 0.16929 0.17828 0.20123 0.22347 0.22950 Eigenvalues --- 0.24081 0.25919 0.26907 0.28753 0.31212 Eigenvalues --- 0.33521 0.37403 0.37913 0.38117 0.39717 Eigenvalues --- 0.39933 0.40083 0.40118 0.40474 0.40603 Eigenvalues --- 0.40679 0.40974 0.44412 0.45413 0.62511 Eigenvalues --- 0.69552 0.75370 0.80235 Eigenvectors required to have negative eigenvalues: R8 D9 D49 R7 D12 1 0.54267 -0.25313 0.25114 -0.24565 -0.21248 A22 A10 D51 D50 D8 1 -0.20623 0.20284 0.16640 0.14806 0.14795 RFO step: Lambda0=9.593600088D-04 Lambda=-2.36845123D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.10009897 RMS(Int)= 0.00482684 Iteration 2 RMS(Cart)= 0.00665388 RMS(Int)= 0.00091853 Iteration 3 RMS(Cart)= 0.00002518 RMS(Int)= 0.00091829 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00091829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02750 0.00006 0.00000 0.00018 0.00018 2.02768 R2 2.69523 0.00046 0.00000 -0.01345 -0.01326 2.68198 R3 2.53851 -0.00033 0.00000 0.01622 0.01675 2.55526 R4 2.02728 0.00012 0.00000 0.00072 0.00072 2.02800 R5 2.54784 0.00281 0.00000 0.01567 0.01534 2.56318 R6 2.00894 -0.00005 0.00000 -0.00543 -0.00543 2.00351 R7 2.51270 0.01951 0.00000 0.15643 0.15668 2.66938 R8 4.26459 0.02407 0.00000 -0.07951 -0.07951 4.18509 R9 2.87434 -0.01449 0.00000 -0.09682 -0.09670 2.77764 R10 2.00738 0.00063 0.00000 -0.00462 -0.00462 2.00276 R11 2.78326 0.00298 0.00000 0.00866 0.00880 2.79206 R12 2.02866 0.00046 0.00000 -0.00261 -0.00261 2.02605 R13 2.85746 0.00270 0.00000 -0.00407 -0.00369 2.85376 R14 2.03424 -0.00051 0.00000 -0.00268 -0.00268 2.03157 R15 2.87675 0.00228 0.00000 0.00933 0.00879 2.88554 R16 2.04294 -0.00115 0.00000 -0.00071 -0.00071 2.04222 R17 2.05058 -0.00001 0.00000 0.00182 0.00182 2.05240 R18 2.95328 0.00122 0.00000 -0.00240 -0.00259 2.95068 R19 2.03644 -0.00195 0.00000 -0.00658 -0.00658 2.02986 R20 2.04802 0.00014 0.00000 0.00142 0.00142 2.04944 R21 2.27327 -0.02205 0.00000 -0.04231 -0.04231 2.23096 R22 2.64556 0.00095 0.00000 0.00689 0.00667 2.65222 R23 2.27654 -0.03199 0.00000 -0.04289 -0.04289 2.23364 R24 2.63131 -0.00530 0.00000 -0.00777 -0.00807 2.62324 A1 2.08250 -0.00061 0.00000 -0.00633 -0.00712 2.07537 A2 2.10328 0.00046 0.00000 -0.00757 -0.00837 2.09491 A3 2.08562 0.00027 0.00000 0.00512 0.00509 2.09071 A4 2.08157 -0.00097 0.00000 -0.00927 -0.00957 2.07199 A5 2.08197 0.00344 0.00000 0.00496 0.00410 2.08607 A6 2.10226 -0.00241 0.00000 -0.00586 -0.00616 2.09610 A7 2.21808 0.00311 0.00000 0.02503 0.01883 2.23691 A8 1.58767 -0.00543 0.00000 -0.08801 -0.08785 1.49982 A9 2.06991 0.00092 0.00000 0.05155 0.05059 2.12051 A10 1.90422 0.00218 0.00000 -0.04758 -0.04759 1.85663 A11 1.89310 -0.00431 0.00000 -0.02070 -0.02101 1.87209 A12 1.64178 0.00477 0.00000 0.03702 0.03707 1.67884 A13 2.22103 0.00281 0.00000 0.01579 0.01311 2.23414 A14 1.89712 -0.00281 0.00000 -0.02827 -0.02918 1.86794 A15 2.10016 0.00070 0.00000 0.05126 0.04920 2.14937 A16 2.09532 0.00080 0.00000 0.01469 0.01287 2.10819 A17 2.11638 -0.00118 0.00000 0.00253 0.00185 2.11823 A18 2.02578 0.00102 0.00000 0.01093 0.00908 2.03486 A19 1.65929 -0.00293 0.00000 -0.07391 -0.07339 1.58590 A20 2.06521 0.00227 0.00000 0.01556 0.01430 2.07951 A21 2.11902 -0.00426 0.00000 -0.01082 -0.00960 2.10942 A22 1.73882 -0.00614 0.00000 -0.01875 -0.01904 1.71978 A23 1.70814 0.00912 0.00000 0.08838 0.08809 1.79623 A24 2.01151 0.00188 0.00000 -0.00235 -0.00227 2.00924 A25 1.92032 0.00070 0.00000 -0.00605 -0.00604 1.91428 A26 1.85798 -0.00129 0.00000 0.00509 0.00504 1.86302 A27 1.97581 0.00117 0.00000 0.01102 0.01090 1.98671 A28 1.86329 -0.00040 0.00000 -0.00930 -0.00929 1.85400 A29 1.93679 0.00011 0.00000 -0.00740 -0.00733 1.92945 A30 1.90451 -0.00045 0.00000 0.00615 0.00604 1.91055 A31 1.96681 0.00148 0.00000 0.00095 -0.00016 1.96665 A32 1.96200 -0.00068 0.00000 0.01401 0.01442 1.97642 A33 1.84251 0.00042 0.00000 -0.00126 -0.00101 1.84149 A34 1.91825 0.00130 0.00000 -0.00838 -0.00801 1.91024 A35 1.90792 -0.00225 0.00000 0.01140 0.01166 1.91958 A36 1.86123 -0.00053 0.00000 -0.01727 -0.01739 1.84383 A37 2.29062 0.00235 0.00000 0.00822 0.00803 2.29865 A38 1.86933 -0.00150 0.00000 0.00152 0.00195 1.87128 A39 2.12250 -0.00081 0.00000 -0.00960 -0.00985 2.11266 A40 2.25825 0.00346 0.00000 0.02457 0.02403 2.28228 A41 1.83466 0.00858 0.00000 0.04540 0.04532 1.87998 A42 2.18963 -0.01201 0.00000 -0.06825 -0.06876 2.12087 A43 1.92304 -0.00002 0.00000 -0.00092 -0.00089 1.92215 D1 -0.03657 -0.00146 0.00000 -0.00830 -0.00833 -0.04490 D2 2.90669 -0.00139 0.00000 -0.06626 -0.06613 2.84057 D3 -3.01466 -0.00237 0.00000 0.05280 0.05280 -2.96186 D4 -0.07139 -0.00230 0.00000 -0.00515 -0.00500 -0.07639 D5 0.01053 -0.00039 0.00000 -0.00862 -0.00880 0.00173 D6 2.81939 0.00207 0.00000 0.09282 0.09295 2.91234 D7 2.98663 0.00043 0.00000 -0.07033 -0.07047 2.91616 D8 -0.48769 0.00289 0.00000 0.03111 0.03127 -0.45642 D9 -1.24302 -0.00800 0.00000 -0.04894 -0.04938 -1.29240 D10 -3.05469 0.00029 0.00000 0.01192 0.01215 -3.04255 D11 0.54470 0.00003 0.00000 0.00641 0.00651 0.55122 D12 1.69784 -0.00775 0.00000 -0.10797 -0.10836 1.58948 D13 -0.11383 0.00053 0.00000 -0.04711 -0.04684 -0.16067 D14 -2.79762 0.00027 0.00000 -0.05262 -0.05247 -2.85009 D15 -0.01510 0.00263 0.00000 -0.03026 -0.03132 -0.04642 D16 -2.77274 0.00070 0.00000 -0.14982 -0.15030 -2.92304 D17 -1.87408 0.00637 0.00000 0.11925 0.11947 -1.75461 D18 1.65147 0.00445 0.00000 -0.00031 0.00050 1.65196 D19 2.64226 0.00188 0.00000 0.10540 0.10494 2.74720 D20 -0.11538 -0.00004 0.00000 -0.01416 -0.01403 -0.12941 D21 -1.16697 0.00037 0.00000 0.11875 0.11549 -1.05149 D22 0.92538 0.00077 0.00000 0.11286 0.11157 1.03695 D23 2.97444 0.00363 0.00000 0.12906 0.12811 3.10254 D24 1.10367 0.00195 0.00000 0.09035 0.09051 1.19418 D25 -3.08716 0.00235 0.00000 0.08446 0.08659 -3.00057 D26 -1.03810 0.00521 0.00000 0.10066 0.10312 -0.93498 D27 3.04348 -0.00034 0.00000 0.07277 0.07161 3.11508 D28 -1.14735 0.00006 0.00000 0.06689 0.06769 -1.07966 D29 0.90170 0.00292 0.00000 0.08309 0.08422 0.98593 D30 -0.28926 0.00034 0.00000 0.10196 0.10159 -0.18767 D31 2.81470 0.00084 0.00000 0.15031 0.15089 2.96559 D32 -2.99414 0.00014 0.00000 -0.01413 -0.01528 -3.00942 D33 0.10982 0.00064 0.00000 0.03421 0.03402 0.14384 D34 1.33960 -0.00315 0.00000 0.02699 0.02633 1.36592 D35 -1.83962 -0.00265 0.00000 0.07534 0.07563 -1.76399 D36 -3.01910 -0.00147 0.00000 -0.01378 -0.01361 -3.03272 D37 0.08089 -0.00032 0.00000 -0.01023 -0.00971 0.07118 D38 0.47519 -0.00386 0.00000 -0.11610 -0.11728 0.35791 D39 -2.70800 -0.00271 0.00000 -0.11255 -0.11338 -2.82138 D40 2.71818 -0.00051 0.00000 -0.06323 -0.06329 2.65489 D41 -1.55231 -0.00134 0.00000 -0.07441 -0.07449 -1.62680 D42 0.54004 -0.00207 0.00000 -0.05696 -0.05699 0.48305 D43 -0.74359 0.00183 0.00000 0.03514 0.03514 -0.70844 D44 1.26910 0.00101 0.00000 0.02396 0.02395 1.29305 D45 -2.92173 0.00028 0.00000 0.04141 0.04144 -2.88029 D46 -0.43256 0.00122 0.00000 -0.03293 -0.03290 -0.46546 D47 -2.61192 -0.00117 0.00000 -0.03360 -0.03354 -2.64546 D48 1.64879 -0.00044 0.00000 -0.01934 -0.01943 1.62936 D49 1.32831 0.00251 0.00000 -0.06709 -0.06726 1.26105 D50 -0.85105 0.00013 0.00000 -0.06776 -0.06790 -0.91895 D51 -2.87352 0.00085 0.00000 -0.05350 -0.05379 -2.92731 D52 -3.12949 0.00080 0.00000 -0.04279 -0.04251 3.11118 D53 0.97434 -0.00158 0.00000 -0.04345 -0.04315 0.93119 D54 -1.04814 -0.00085 0.00000 -0.02920 -0.02904 -1.07718 D55 -0.08652 0.00075 0.00000 0.05396 0.05383 -0.03269 D56 2.11654 0.00200 0.00000 0.06662 0.06647 2.18301 D57 -2.12946 0.00079 0.00000 0.04756 0.04757 -2.08189 D58 -2.25573 -0.00114 0.00000 0.05942 0.05937 -2.19636 D59 -0.05267 0.00010 0.00000 0.07208 0.07201 0.01934 D60 1.98452 -0.00110 0.00000 0.05302 0.05311 2.03763 D61 1.97902 -0.00043 0.00000 0.07139 0.07135 2.05036 D62 -2.10111 0.00081 0.00000 0.08405 0.08399 -2.01713 D63 -0.06392 -0.00040 0.00000 0.06499 0.06509 0.00116 D64 -0.00783 0.00024 0.00000 0.02916 0.02775 0.01993 D65 3.09704 0.00135 0.00000 0.03278 0.03163 3.12868 D66 -0.05770 -0.00110 0.00000 -0.04222 -0.04245 -0.10015 D67 3.04819 -0.00021 0.00000 0.00610 0.00363 3.05182 Item Value Threshold Converged? Maximum Force 0.031991 0.000450 NO RMS Force 0.005212 0.000300 NO Maximum Displacement 0.444565 0.001800 NO RMS Displacement 0.100189 0.001200 NO Predicted change in Energy=-1.416052D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879444 1.130765 1.293709 2 1 0 -1.434786 1.578345 2.161630 3 6 0 -3.294250 1.101173 1.185575 4 1 0 -3.881513 1.490238 1.995169 5 6 0 -3.344341 2.917000 -0.694704 6 1 0 -3.939991 3.254354 0.114893 7 6 0 -1.937313 2.948499 -0.815705 8 1 0 -1.232512 3.350385 -0.133829 9 6 0 -1.117070 0.844158 0.214335 10 1 0 -0.066328 1.057283 0.212352 11 6 0 -3.867644 0.872827 -0.022248 12 1 0 -4.936318 0.942646 -0.116123 13 6 0 -1.629534 -0.039924 -0.897566 14 1 0 -1.146593 0.227083 -1.826749 15 1 0 -1.306705 -1.051045 -0.667352 16 6 0 -3.182316 -0.013646 -1.059605 17 1 0 -3.431977 0.247111 -2.071279 18 1 0 -3.587958 -1.007516 -0.905158 19 6 0 -1.617839 2.653411 -2.227740 20 6 0 -3.895883 2.783865 -2.050647 21 8 0 -0.589419 2.477071 -2.780019 22 8 0 -5.011148 2.835708 -2.438726 23 8 0 -2.836320 2.550558 -2.916601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073003 0.000000 3 C 1.419241 2.153598 0.000000 4 H 2.151638 2.453965 1.073169 0.000000 5 C 3.048007 3.687417 2.614419 3.091863 0.000000 6 H 3.185136 3.643376 2.489885 2.578946 1.060214 7 C 2.785163 3.315777 3.042863 3.715838 1.412573 8 H 2.717186 2.906918 3.324236 3.874272 2.227605 9 C 1.352185 2.105215 2.397806 3.351258 3.175494 10 H 2.112374 2.438005 3.371731 4.233382 3.876425 11 C 2.398169 3.344530 1.356377 2.109825 2.214653 12 H 3.371572 4.225281 2.101413 2.422814 2.601388 13 C 2.496929 3.466324 2.900492 3.972495 3.424196 14 H 3.330311 4.220916 3.801389 4.866457 3.653392 15 H 2.988994 3.864354 3.466369 4.491856 4.460727 16 C 2.923224 3.995579 2.509220 3.475944 2.957716 17 H 3.809771 4.866054 3.369791 4.275915 3.005153 18 H 3.510881 4.552803 2.983957 3.838860 3.937697 19 C 3.845451 4.522814 4.107373 4.930533 2.323895 20 C 4.240694 5.025292 3.696830 4.247624 1.469865 21 O 4.480175 5.093354 4.993510 5.883379 3.483055 22 O 5.161925 5.961091 4.369429 4.769255 2.413807 23 O 4.545122 5.357044 4.374730 5.132464 2.308504 6 7 8 9 10 6 H 0.000000 7 C 2.229413 0.000000 8 H 2.720575 1.059816 0.000000 9 C 3.713195 2.482344 2.532927 0.000000 10 H 4.454424 2.852049 2.595794 1.072141 0.000000 11 C 2.386569 2.943496 3.618655 2.760878 3.813013 12 H 2.527851 3.675173 4.417658 3.834782 4.882402 13 C 4.149163 3.005346 3.497873 1.510147 2.208935 14 H 4.553835 3.008912 3.553642 2.132528 2.452374 15 H 5.107109 4.051669 4.434268 2.098840 2.599511 16 C 3.554341 3.222394 3.996936 2.573711 3.531875 17 H 3.752457 3.332864 4.268684 3.307460 4.147161 18 H 4.396358 4.287503 5.013419 3.284394 4.232505 19 C 3.352828 1.477492 2.240248 3.080243 3.302857 20 C 2.216500 2.321246 3.329967 4.076077 4.771556 21 O 4.495667 2.428496 2.859820 3.451229 3.353164 22 O 2.800645 3.477841 4.455954 5.115549 5.885767 23 O 3.302026 2.319555 3.309946 3.958583 4.437688 11 12 13 14 15 11 C 0.000000 12 H 1.075059 0.000000 13 C 2.570687 3.537077 0.000000 14 H 3.328262 4.219038 1.080697 0.000000 15 H 3.267392 4.177648 1.086085 1.733046 0.000000 16 C 1.526964 2.209338 1.561434 2.188750 2.178985 17 H 2.186288 2.563093 2.169976 2.298516 2.858847 18 H 2.096054 2.498756 2.184425 2.886836 2.294027 19 C 3.618881 4.289283 3.003924 2.503984 4.031701 20 C 2.786982 2.866179 3.799963 3.761098 4.829480 21 O 4.574458 5.324128 3.310701 2.506315 4.174382 22 O 3.316606 2.997294 4.698909 4.702576 5.653982 23 O 3.500813 3.852019 3.499062 3.072701 4.513356 16 17 18 19 20 16 C 0.000000 17 H 1.074155 0.000000 18 H 1.084517 1.719959 0.000000 19 C 3.305347 3.017591 4.362680 0.000000 20 C 3.052443 2.578906 3.972598 2.288638 0.000000 21 O 3.985801 3.681735 4.964744 1.180575 3.399825 22 O 3.655875 3.054444 4.375805 3.404745 1.181994 23 O 3.184852 2.524924 4.155809 1.403497 1.388157 21 22 23 21 O 0.000000 22 O 4.449358 0.000000 23 O 2.252248 2.244894 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.377298 0.067248 -0.825172 2 1 0 -2.932042 0.252194 -1.724832 3 6 0 -1.974247 -1.260802 -0.528399 4 1 0 -2.271773 -2.050334 -1.191581 5 6 0 0.542665 -0.778587 -1.045904 6 1 0 0.218708 -1.576285 -1.664599 7 6 0 0.326243 0.606136 -1.222158 8 1 0 -0.165551 1.092798 -2.024972 9 6 0 -1.848317 1.100628 -0.131839 10 1 0 -1.976683 2.110397 -0.468553 11 6 0 -0.996253 -1.473715 0.387001 12 1 0 -0.631407 -2.473241 0.540578 13 6 0 -1.321702 0.917911 1.271670 14 1 0 -0.543433 1.642215 1.465547 15 1 0 -2.137517 1.161162 1.946100 16 6 0 -0.812302 -0.527388 1.571166 17 1 0 0.200904 -0.483328 1.925117 18 1 0 -1.386637 -0.962245 2.381854 19 6 0 1.221458 1.307413 -0.278874 20 6 0 1.686596 -0.928850 -0.135219 21 8 0 1.325754 2.448916 0.003703 22 8 0 2.288458 -1.890798 0.195731 23 8 0 2.003835 0.330221 0.355780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2056981 0.8736940 0.6754248 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.9496715820 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.05D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999521 0.025577 0.007607 -0.015652 Ang= 3.55 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.597316455 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0019 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 -0.000146009 -0.002206041 -0.000940517 2 1 -0.000247494 -0.000480894 0.000741962 3 6 0.005463636 -0.005484919 0.002313174 4 1 -0.000513612 -0.000666960 0.000166404 5 6 0.060327696 0.007543805 -0.000403277 6 1 0.001181930 0.010110072 -0.004257484 7 6 -0.052728917 0.004447084 -0.001798359 8 1 0.000633206 0.000448235 -0.001385872 9 6 -0.007253441 0.000056918 0.003968321 10 1 0.001301784 -0.001388506 0.001258850 11 6 -0.007050156 -0.020133564 0.004731184 12 1 0.000110778 0.003443662 -0.001834458 13 6 0.001729365 -0.001733643 -0.004213040 14 1 0.000490031 -0.001336385 0.000500519 15 1 -0.000799380 -0.000015961 0.000526187 16 6 0.003930394 0.002876384 0.005647898 17 1 -0.003785725 0.005099642 -0.002279162 18 1 0.002622773 -0.000900219 0.001485179 19 6 -0.019067753 0.005596356 0.009730152 20 6 0.008769471 -0.003945529 -0.005643366 21 8 0.022022162 -0.001748150 -0.009720493 22 8 -0.020233031 0.001098355 -0.003307571 23 8 0.003242292 -0.000679742 0.004713769 ------------------------------------------------------------------- Cartesian Forces: Max 0.060327696 RMS 0.011453827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046611782 RMS 0.006552109 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.35701 -0.01523 -0.00104 0.00559 0.00749 Eigenvalues --- 0.01330 0.01513 0.01960 0.02185 0.02507 Eigenvalues --- 0.02738 0.03015 0.03308 0.03730 0.03869 Eigenvalues --- 0.04319 0.04382 0.04546 0.04977 0.05412 Eigenvalues --- 0.05587 0.05792 0.06558 0.07101 0.07207 Eigenvalues --- 0.07368 0.08979 0.09671 0.10348 0.10832 Eigenvalues --- 0.12408 0.13032 0.13664 0.13971 0.14466 Eigenvalues --- 0.16917 0.18537 0.20230 0.22350 0.23252 Eigenvalues --- 0.24214 0.26747 0.27742 0.28752 0.31125 Eigenvalues --- 0.33502 0.37698 0.38004 0.38468 0.39728 Eigenvalues --- 0.39935 0.40084 0.40117 0.40499 0.40605 Eigenvalues --- 0.40684 0.40991 0.44766 0.45371 0.63356 Eigenvalues --- 0.70356 0.77491 0.80242 Eigenvectors required to have negative eigenvalues: R8 D9 D49 D12 A22 1 0.52494 -0.26508 0.23760 -0.23632 -0.21031 R7 A10 D8 D51 D42 1 -0.20464 0.19129 0.15710 0.15516 -0.15008 RFO step: Lambda0=4.154024120D-03 Lambda=-1.95670154D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.594 Iteration 1 RMS(Cart)= 0.08213590 RMS(Int)= 0.00466732 Iteration 2 RMS(Cart)= 0.00989581 RMS(Int)= 0.00062385 Iteration 3 RMS(Cart)= 0.00001877 RMS(Int)= 0.00062379 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00062379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02768 0.00030 0.00000 -0.00008 -0.00008 2.02760 R2 2.68198 -0.00369 0.00000 -0.00482 -0.00478 2.67719 R3 2.55526 -0.00345 0.00000 0.01808 0.01773 2.57299 R4 2.02800 0.00016 0.00000 -0.00002 -0.00002 2.02798 R5 2.56318 0.00274 0.00000 0.00794 0.00832 2.57150 R6 2.00351 -0.00070 0.00000 0.00103 0.00103 2.00454 R7 2.66938 -0.04661 0.00000 -0.06262 -0.06307 2.60631 R8 4.18509 0.02576 0.00000 0.25103 0.25103 4.43612 R9 2.77764 0.00999 0.00000 -0.02849 -0.02868 2.74896 R10 2.00276 -0.00030 0.00000 -0.00092 -0.00092 2.00184 R11 2.79206 -0.00134 0.00000 0.01329 0.01321 2.80526 R12 2.02605 0.00100 0.00000 0.00124 0.00124 2.02730 R13 2.85376 0.00067 0.00000 0.02606 0.02570 2.87947 R14 2.03157 0.00027 0.00000 -0.00221 -0.00221 2.02936 R15 2.88554 -0.00408 0.00000 -0.02632 -0.02598 2.85957 R16 2.04222 -0.00054 0.00000 -0.00404 -0.00404 2.03818 R17 2.05240 -0.00011 0.00000 -0.00115 -0.00115 2.05126 R18 2.95068 -0.00105 0.00000 0.00589 0.00585 2.95653 R19 2.02986 0.00426 0.00000 0.00263 0.00263 2.03249 R20 2.04944 0.00006 0.00000 0.00104 0.00104 2.05048 R21 2.23096 0.02399 0.00000 0.03066 0.03066 2.26162 R22 2.65222 -0.00278 0.00000 -0.01094 -0.01052 2.64171 R23 2.23364 0.02022 0.00000 0.03008 0.03008 2.26372 R24 2.62324 -0.00100 0.00000 0.00745 0.00776 2.63100 A1 2.07537 -0.00013 0.00000 0.00083 0.00079 2.07616 A2 2.09491 0.00084 0.00000 0.00256 0.00250 2.09741 A3 2.09071 -0.00065 0.00000 -0.00270 -0.00260 2.08812 A4 2.07199 -0.00066 0.00000 0.00586 0.00540 2.07740 A5 2.08607 0.00276 0.00000 0.00841 0.00923 2.09530 A6 2.09610 -0.00167 0.00000 -0.01036 -0.01084 2.08526 A7 2.23691 -0.00284 0.00000 -0.01330 -0.01277 2.22413 A8 1.49982 0.00257 0.00000 0.01203 0.01172 1.51154 A9 2.12051 -0.00261 0.00000 -0.02412 -0.02363 2.09687 A10 1.85663 0.01120 0.00000 0.00225 0.00241 1.85904 A11 1.87209 0.00384 0.00000 0.03860 0.03765 1.90975 A12 1.67884 -0.01080 0.00000 -0.02551 -0.02528 1.65356 A13 2.23414 -0.00322 0.00000 0.02259 0.02178 2.25591 A14 1.86794 0.00860 0.00000 -0.00015 -0.00313 1.86481 A15 2.14937 -0.00526 0.00000 -0.04391 -0.04364 2.10573 A16 2.10819 -0.00112 0.00000 0.00652 0.00549 2.11368 A17 2.11823 0.00163 0.00000 -0.03120 -0.03260 2.08562 A18 2.03486 -0.00068 0.00000 0.00796 0.00697 2.04183 A19 1.58590 0.01579 0.00000 -0.04798 -0.04861 1.53729 A20 2.07951 -0.00028 0.00000 0.00657 0.00649 2.08600 A21 2.10942 -0.00451 0.00000 -0.00065 -0.00282 2.10660 A22 1.71978 -0.00696 0.00000 0.03877 0.03925 1.75903 A23 1.79623 -0.00751 0.00000 -0.05052 -0.05067 1.74556 A24 2.00924 0.00394 0.00000 0.02052 0.02057 2.02981 A25 1.91428 0.00218 0.00000 0.00843 0.00835 1.92263 A26 1.86302 -0.00011 0.00000 -0.00847 -0.00836 1.85466 A27 1.98671 -0.00309 0.00000 0.00387 0.00373 1.99043 A28 1.85400 -0.00051 0.00000 -0.00420 -0.00418 1.84982 A29 1.92945 0.00229 0.00000 0.00362 0.00359 1.93305 A30 1.91055 -0.00071 0.00000 -0.00435 -0.00432 1.90623 A31 1.96665 0.00424 0.00000 0.00047 0.00113 1.96779 A32 1.97642 -0.00644 0.00000 -0.00421 -0.00436 1.97207 A33 1.84149 0.00163 0.00000 0.00220 0.00191 1.84341 A34 1.91024 0.00426 0.00000 0.00672 0.00640 1.91664 A35 1.91958 -0.00605 0.00000 -0.01156 -0.01162 1.90796 A36 1.84383 0.00184 0.00000 0.00596 0.00609 1.84992 A37 2.29865 -0.00116 0.00000 -0.01074 -0.01037 2.28829 A38 1.87128 -0.00247 0.00000 -0.01158 -0.01273 1.85856 A39 2.11266 0.00361 0.00000 0.02330 0.02367 2.13633 A40 2.28228 -0.00145 0.00000 -0.00033 0.00023 2.28251 A41 1.87998 -0.00497 0.00000 -0.01996 -0.02130 1.85868 A42 2.12087 0.00645 0.00000 0.02052 0.02106 2.14194 A43 1.92215 -0.00513 0.00000 0.00895 0.00785 1.93000 D1 -0.04490 -0.00049 0.00000 0.01621 0.01616 -0.02873 D2 2.84057 0.00112 0.00000 0.03155 0.03167 2.87224 D3 -2.96186 -0.00092 0.00000 0.01244 0.01238 -2.94948 D4 -0.07639 0.00070 0.00000 0.02779 0.02789 -0.04851 D5 0.00173 0.00018 0.00000 0.03150 0.03145 0.03319 D6 2.91234 -0.00077 0.00000 -0.05435 -0.05424 2.85810 D7 2.91616 0.00049 0.00000 0.03507 0.03505 2.95121 D8 -0.45642 -0.00046 0.00000 -0.05078 -0.05064 -0.50707 D9 -1.29240 -0.00148 0.00000 0.08934 0.08926 -1.20314 D10 -3.04255 -0.00244 0.00000 0.07128 0.07116 -2.97139 D11 0.55122 -0.00130 0.00000 -0.00034 -0.00011 0.55111 D12 1.58948 0.00032 0.00000 0.10736 0.10727 1.69675 D13 -0.16067 -0.00064 0.00000 0.08930 0.08916 -0.07150 D14 -2.85009 0.00050 0.00000 0.01769 0.01790 -2.83218 D15 -0.04642 0.00502 0.00000 0.01792 0.01711 -0.02931 D16 -2.92304 0.00500 0.00000 0.11336 0.11388 -2.80916 D17 -1.75461 -0.00659 0.00000 0.00538 0.00476 -1.74985 D18 1.65196 -0.00662 0.00000 0.10082 0.10153 1.75349 D19 2.74720 -0.00028 0.00000 0.01867 0.01810 2.76530 D20 -0.12941 -0.00031 0.00000 0.11411 0.11486 -0.01455 D21 -1.05149 -0.00115 0.00000 -0.05850 -0.05736 -1.10885 D22 1.03695 0.00071 0.00000 -0.05654 -0.05663 0.98032 D23 3.10254 0.00033 0.00000 -0.03626 -0.03746 3.06509 D24 1.19418 -0.00170 0.00000 -0.06834 -0.06665 1.12753 D25 -3.00057 0.00016 0.00000 -0.06637 -0.06591 -3.06648 D26 -0.93498 -0.00023 0.00000 -0.04609 -0.04674 -0.98171 D27 3.11508 0.00108 0.00000 -0.03569 -0.03495 3.08013 D28 -1.07966 0.00294 0.00000 -0.03372 -0.03422 -1.11388 D29 0.98593 0.00256 0.00000 -0.01345 -0.01504 0.97088 D30 -0.18767 -0.00153 0.00000 -0.06333 -0.06377 -0.25144 D31 2.96559 -0.00361 0.00000 -0.08679 -0.08708 2.87851 D32 -3.00942 0.00352 0.00000 -0.06545 -0.06605 -3.07548 D33 0.14384 0.00144 0.00000 -0.08891 -0.08936 0.05448 D34 1.36592 -0.00537 0.00000 -0.06713 -0.06712 1.29880 D35 -1.76399 -0.00744 0.00000 -0.09059 -0.09043 -1.85443 D36 -3.03272 -0.00027 0.00000 -0.13470 -0.13350 3.11697 D37 0.07118 -0.00089 0.00000 -0.10315 -0.10166 -0.03048 D38 0.35791 -0.00053 0.00000 -0.05704 -0.05834 0.29957 D39 -2.82138 -0.00115 0.00000 -0.02549 -0.02650 -2.84788 D40 2.65489 0.00072 0.00000 0.07144 0.07134 2.72623 D41 -1.62680 0.00114 0.00000 0.06619 0.06608 -1.56072 D42 0.48305 -0.00172 0.00000 0.05724 0.05716 0.54020 D43 -0.70844 -0.00026 0.00000 -0.01087 -0.01080 -0.71924 D44 1.29305 0.00016 0.00000 -0.01612 -0.01606 1.27699 D45 -2.88029 -0.00271 0.00000 -0.02507 -0.02498 -2.90527 D46 -0.46546 -0.00035 0.00000 0.01072 0.01055 -0.45492 D47 -2.64546 -0.00438 0.00000 0.00463 0.00448 -2.64098 D48 1.62936 -0.00431 0.00000 -0.00171 -0.00177 1.62760 D49 1.26105 0.01246 0.00000 -0.07991 -0.07985 1.18120 D50 -0.91895 0.00844 0.00000 -0.08601 -0.08592 -1.00487 D51 -2.92731 0.00851 0.00000 -0.09235 -0.09216 -3.01947 D52 3.11118 0.00166 0.00000 -0.05503 -0.05532 3.05587 D53 0.93119 -0.00236 0.00000 -0.06112 -0.06139 0.86980 D54 -1.07718 -0.00229 0.00000 -0.06747 -0.06763 -1.14481 D55 -0.03269 0.00329 0.00000 -0.03687 -0.03698 -0.06967 D56 2.18301 0.00135 0.00000 -0.03677 -0.03682 2.14619 D57 -2.08189 0.00258 0.00000 -0.03229 -0.03246 -2.11434 D58 -2.19636 0.00092 0.00000 -0.05378 -0.05381 -2.25017 D59 0.01934 -0.00102 0.00000 -0.05369 -0.05365 -0.03432 D60 2.03763 0.00021 0.00000 -0.04920 -0.04929 1.98834 D61 2.05036 0.00063 0.00000 -0.04819 -0.04823 2.00213 D62 -2.01713 -0.00131 0.00000 -0.04810 -0.04807 -2.06520 D63 0.00116 -0.00008 0.00000 -0.04361 -0.04371 -0.04255 D64 0.01993 0.00262 0.00000 0.04743 0.04641 0.06634 D65 3.12868 0.00198 0.00000 0.07414 0.07403 -3.08048 D66 -0.10015 -0.00129 0.00000 0.02622 0.02519 -0.07495 D67 3.05182 -0.00307 0.00000 0.00551 0.00435 3.05617 Item Value Threshold Converged? Maximum Force 0.046612 0.000450 NO RMS Force 0.006552 0.000300 NO Maximum Displacement 0.349069 0.001800 NO RMS Displacement 0.085017 0.001200 NO Predicted change in Energy=-9.836711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.893141 1.167180 1.252967 2 1 0 -1.435097 1.621495 2.110313 3 6 0 -3.305399 1.067145 1.202132 4 1 0 -3.882916 1.423564 2.033463 5 6 0 -3.279532 2.923802 -0.721554 6 1 0 -3.891584 3.311502 0.053230 7 6 0 -1.901484 2.917339 -0.777471 8 1 0 -1.200754 3.310046 -0.086863 9 6 0 -1.160588 0.932530 0.129501 10 1 0 -0.114458 1.167100 0.090957 11 6 0 -3.927193 0.793802 0.022991 12 1 0 -4.996041 0.874382 -0.042681 13 6 0 -1.693125 -0.028451 -0.926306 14 1 0 -1.255434 0.194577 -1.886499 15 1 0 -1.327916 -1.013377 -0.652794 16 6 0 -3.254129 -0.066804 -1.023991 17 1 0 -3.562713 0.172407 -2.026164 18 1 0 -3.600699 -1.078038 -0.837813 19 6 0 -1.529613 2.714461 -2.200227 20 6 0 -3.818797 2.751894 -2.061612 21 8 0 -0.459795 2.661790 -2.734122 22 8 0 -4.949504 2.761087 -2.457094 23 8 0 -2.727290 2.570916 -2.906750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072962 0.000000 3 C 1.416709 2.151773 0.000000 4 H 2.152699 2.457010 1.073160 0.000000 5 C 2.984382 3.621797 2.673652 3.194512 0.000000 6 H 3.167217 3.622436 2.588576 2.736002 1.060759 7 C 2.680636 3.199379 3.051725 3.749505 1.379197 8 H 2.620385 2.780953 3.334912 3.904944 2.207563 9 C 1.361569 2.115099 2.401847 3.358162 3.029750 10 H 2.124613 2.455272 3.380355 4.247397 3.709969 11 C 2.406163 3.354479 1.360778 2.107263 2.347491 12 H 3.375267 4.227751 2.108314 2.418889 2.758151 13 C 2.493746 3.465537 2.886174 3.957747 3.357739 14 H 3.347966 4.247691 3.808329 4.876492 3.592039 15 H 2.950633 3.819528 3.417566 4.436517 4.394873 16 C 2.925670 3.997886 2.498818 3.458987 3.005967 17 H 3.811791 4.872068 3.359860 4.260105 3.058166 18 H 3.511142 4.546290 2.974960 3.818624 4.016391 19 C 3.801419 4.447950 4.176495 5.012842 2.300547 20 C 4.148000 4.936069 3.708636 4.305602 1.454687 21 O 4.492797 5.049948 5.112186 5.998403 3.474191 22 O 5.064233 5.874600 4.354590 4.805380 2.413997 23 O 4.468728 5.267075 4.413439 5.201692 2.281355 6 7 8 9 10 6 H 0.000000 7 C 2.192243 0.000000 8 H 2.694475 1.059330 0.000000 9 C 3.622660 2.304559 2.387678 0.000000 10 H 4.343565 2.647822 2.409123 1.072798 0.000000 11 C 2.518133 3.041981 3.711741 2.772128 3.831568 12 H 2.677420 3.780195 4.509835 3.839756 4.892177 13 C 4.116795 2.956898 3.477449 1.523748 2.226287 14 H 4.519630 3.010110 3.598309 2.148913 2.481523 15 H 5.076952 3.974299 4.362159 2.103934 2.603868 16 C 3.602735 3.285655 4.061733 2.590777 3.552909 17 H 3.779677 3.442902 4.380014 3.315854 4.166783 18 H 4.488500 4.342121 5.057563 3.306391 4.249369 19 C 3.318650 1.484481 2.220176 2.956195 3.105883 20 C 2.188839 2.313543 3.326457 3.895784 4.568068 21 O 4.468628 2.443820 2.824401 3.417864 3.214720 22 O 2.779187 3.483673 4.469058 4.938621 5.693068 23 O 3.265813 2.309934 3.290652 3.789153 4.217088 11 12 13 14 15 11 C 0.000000 12 H 1.073891 0.000000 13 C 2.562874 3.536263 0.000000 14 H 3.338191 4.225392 1.078557 0.000000 15 H 3.237100 4.170253 1.085479 1.728130 0.000000 16 C 1.513218 2.209764 1.564528 2.192492 2.178092 17 H 2.172099 2.545860 2.178393 2.311609 2.878636 18 H 2.085993 2.528074 2.179060 2.866977 2.281217 19 C 3.792099 4.478506 3.028725 2.554097 4.041287 20 C 2.862070 2.997839 3.679364 3.625102 4.729325 21 O 4.807692 5.569220 3.467953 2.727389 4.311892 22 O 3.326583 3.064509 4.552893 4.534171 5.533351 23 O 3.630604 4.028443 3.427589 2.975611 4.459340 16 17 18 19 20 16 C 0.000000 17 H 1.075545 0.000000 18 H 1.085066 1.725466 0.000000 19 C 3.477487 3.259729 4.530852 0.000000 20 C 3.056233 2.592410 4.026615 2.293682 0.000000 21 O 4.263576 4.040587 5.239044 1.196800 3.426848 22 O 3.595142 2.968190 4.379524 3.429841 1.197910 23 O 3.283277 2.688161 4.284648 1.397930 1.392264 21 22 23 21 O 0.000000 22 O 4.499344 0.000000 23 O 2.275872 2.275212 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.258958 0.496647 -0.841109 2 1 0 -2.739835 0.871637 -1.723938 3 6 0 -2.166166 -0.904478 -0.653217 4 1 0 -2.602149 -1.557901 -1.384401 5 6 0 0.462170 -0.701401 -1.099336 6 1 0 0.092940 -1.383958 -1.822520 7 6 0 0.399220 0.675833 -1.137405 8 1 0 0.001702 1.308161 -1.888619 9 6 0 -1.526135 1.331603 -0.053906 10 1 0 -1.441422 2.376374 -0.282323 11 6 0 -1.306239 -1.412633 0.270916 12 1 0 -1.125133 -2.470751 0.299686 13 6 0 -1.163867 0.901835 1.362381 14 1 0 -0.283140 1.427212 1.696422 15 1 0 -1.974254 1.241353 1.999769 16 6 0 -0.986334 -0.643090 1.533964 17 1 0 -0.005046 -0.856795 1.918931 18 1 0 -1.685664 -1.003993 2.280995 19 6 0 1.423110 1.179686 -0.187950 20 6 0 1.505296 -1.112472 -0.172500 21 8 0 1.749631 2.294901 0.098421 22 8 0 1.921247 -2.201165 0.104484 23 8 0 2.012799 0.053699 0.393968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1805538 0.8817971 0.6755829 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.7957828160 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996232 -0.042704 0.007128 0.075155 Ang= -9.95 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.600492469 A.U. after 16 cycles NFock= 16 Conv=0.51D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003977484 -0.008541346 -0.002484151 2 1 -0.000254218 0.000451706 0.000375621 3 6 0.000493166 -0.003615265 -0.002651009 4 1 0.000619558 0.000879832 0.000218586 5 6 0.025973356 0.009731748 0.012890360 6 1 0.000692549 0.002142798 -0.000565740 7 6 -0.025471533 0.006964260 -0.008680208 8 1 -0.002166922 0.005982467 -0.001000832 9 6 -0.012213548 -0.009119525 0.008547299 10 1 0.000645671 -0.001645318 0.000637032 11 6 0.001518528 -0.008012394 0.012128794 12 1 -0.000000881 0.002412633 -0.001832175 13 6 0.003413800 0.001617395 -0.000815222 14 1 0.000676733 0.000331064 -0.001719988 15 1 -0.000935918 0.000169936 0.000870083 16 6 0.006656003 0.002018805 0.001291243 17 1 -0.003729777 0.003807318 -0.002224137 18 1 0.001931601 -0.000617679 0.000124516 19 6 0.006494053 -0.000744419 -0.003513364 20 6 -0.011761048 0.002033238 -0.013207929 21 8 -0.010634616 -0.000398379 0.004810353 22 8 0.011198823 -0.001920093 0.002103733 23 8 0.002877139 -0.003928782 -0.005302867 ------------------------------------------------------------------- Cartesian Forces: Max 0.025973356 RMS 0.006815372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026203200 RMS 0.006195647 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.34159 -0.00888 0.00100 0.00616 0.00807 Eigenvalues --- 0.01402 0.01566 0.02020 0.02186 0.02556 Eigenvalues --- 0.02908 0.03235 0.03359 0.03732 0.03921 Eigenvalues --- 0.04340 0.04437 0.04657 0.05388 0.05525 Eigenvalues --- 0.05630 0.06174 0.07124 0.07194 0.07539 Eigenvalues --- 0.07906 0.09093 0.09727 0.10447 0.10985 Eigenvalues --- 0.12537 0.13076 0.13751 0.14021 0.14471 Eigenvalues --- 0.17017 0.18696 0.20082 0.22686 0.23252 Eigenvalues --- 0.24362 0.26868 0.27696 0.28805 0.31119 Eigenvalues --- 0.33527 0.37692 0.38001 0.38449 0.39730 Eigenvalues --- 0.39933 0.40088 0.40131 0.40498 0.40609 Eigenvalues --- 0.40684 0.40999 0.44759 0.45517 0.63360 Eigenvalues --- 0.70379 0.79004 0.80247 Eigenvectors required to have negative eigenvalues: R8 D9 D12 D49 R7 1 0.59231 -0.24645 -0.21538 0.21335 -0.21288 A22 A10 D8 D42 R3 1 -0.19708 0.18882 0.15182 -0.13999 -0.13812 RFO step: Lambda0=6.028959881D-03 Lambda=-2.11966119D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.911 Iteration 1 RMS(Cart)= 0.16427403 RMS(Int)= 0.01055636 Iteration 2 RMS(Cart)= 0.01508191 RMS(Int)= 0.00140320 Iteration 3 RMS(Cart)= 0.00012235 RMS(Int)= 0.00139982 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00139982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02760 0.00038 0.00000 -0.00012 -0.00012 2.02748 R2 2.67719 -0.00256 0.00000 -0.00404 -0.00387 2.67332 R3 2.57299 -0.00766 0.00000 0.01023 0.01086 2.58385 R4 2.02798 0.00013 0.00000 -0.00091 -0.00091 2.02707 R5 2.57150 -0.00176 0.00000 -0.01537 -0.01584 2.55566 R6 2.00454 -0.00003 0.00000 0.00665 0.00665 2.01119 R7 2.60631 -0.02620 0.00000 0.03063 0.03120 2.63750 R8 4.43612 0.02120 0.00000 0.05335 0.05335 4.48947 R9 2.74896 0.01473 0.00000 0.05275 0.05267 2.80163 R10 2.00184 0.00013 0.00000 0.00694 0.00694 2.00878 R11 2.80526 0.00119 0.00000 0.00276 0.00313 2.80839 R12 2.02730 0.00025 0.00000 0.00261 0.00261 2.02990 R13 2.87947 -0.00547 0.00000 -0.01905 -0.01810 2.86136 R14 2.02936 0.00029 0.00000 -0.00137 -0.00137 2.02799 R15 2.85957 0.00139 0.00000 0.02108 0.02004 2.87961 R16 2.03818 0.00187 0.00000 0.00630 0.00630 2.04447 R17 2.05126 -0.00025 0.00000 -0.00144 -0.00144 2.04982 R18 2.95653 -0.00274 0.00000 -0.01103 -0.01124 2.94529 R19 2.03249 0.00399 0.00000 0.00570 0.00570 2.03819 R20 2.05048 -0.00002 0.00000 -0.00032 -0.00032 2.05016 R21 2.26162 -0.01163 0.00000 -0.03450 -0.03450 2.22712 R22 2.64171 -0.00330 0.00000 -0.00478 -0.00507 2.63663 R23 2.26372 -0.01128 0.00000 -0.03185 -0.03185 2.23187 R24 2.63100 0.00053 0.00000 0.00932 0.00873 2.63973 A1 2.07616 -0.00011 0.00000 0.00699 0.00687 2.08303 A2 2.09741 0.00095 0.00000 0.00384 0.00397 2.10137 A3 2.08812 -0.00089 0.00000 -0.00590 -0.00620 2.08192 A4 2.07740 -0.00088 0.00000 0.03087 0.02998 2.10738 A5 2.09530 0.00268 0.00000 -0.01278 -0.01581 2.07948 A6 2.08526 -0.00088 0.00000 0.00473 0.00353 2.08879 A7 2.22413 -0.00054 0.00000 0.00897 0.00626 2.23039 A8 1.51154 -0.00093 0.00000 0.11843 0.11832 1.62987 A9 2.09687 0.00212 0.00000 0.01241 0.01506 2.11194 A10 1.85904 0.01655 0.00000 -0.00136 -0.00471 1.85433 A11 1.90975 -0.00309 0.00000 -0.03483 -0.03588 1.87386 A12 1.65356 -0.01193 0.00000 -0.09267 -0.09310 1.56046 A13 2.25591 -0.00522 0.00000 -0.04310 -0.04598 2.20993 A14 1.86481 0.00593 0.00000 0.00986 0.00824 1.87304 A15 2.10573 -0.00022 0.00000 -0.00988 -0.01361 2.09212 A16 2.11368 -0.00161 0.00000 -0.02318 -0.02617 2.08752 A17 2.08562 0.00457 0.00000 -0.00430 -0.00653 2.07910 A18 2.04183 -0.00285 0.00000 -0.01115 -0.01493 2.02690 A19 1.53729 0.02271 0.00000 0.13141 0.13218 1.66947 A20 2.08600 -0.00004 0.00000 0.01137 0.01210 2.09810 A21 2.10660 -0.00523 0.00000 0.00612 0.00950 2.11611 A22 1.75903 -0.01308 0.00000 -0.03748 -0.04064 1.71838 A23 1.74556 -0.00684 0.00000 -0.11839 -0.12004 1.62551 A24 2.02981 0.00395 0.00000 -0.00819 -0.01267 2.01714 A25 1.92263 0.00346 0.00000 0.03642 0.03638 1.95901 A26 1.85466 -0.00149 0.00000 -0.02519 -0.02576 1.82890 A27 1.99043 -0.00310 0.00000 -0.02527 -0.02580 1.96464 A28 1.84982 0.00006 0.00000 0.01337 0.01368 1.86350 A29 1.93305 0.00240 0.00000 0.01565 0.01614 1.94919 A30 1.90623 -0.00135 0.00000 -0.01468 -0.01594 1.89030 A31 1.96779 0.00371 0.00000 0.00780 0.00550 1.97328 A32 1.97207 -0.00719 0.00000 -0.04471 -0.04364 1.92843 A33 1.84341 0.00325 0.00000 0.02360 0.02414 1.86755 A34 1.91664 0.00653 0.00000 0.03324 0.03400 1.95064 A35 1.90796 -0.00805 0.00000 -0.02672 -0.02601 1.88196 A36 1.84992 0.00113 0.00000 0.00557 0.00558 1.85550 A37 2.28829 -0.00076 0.00000 -0.00790 -0.00798 2.28030 A38 1.85856 0.00281 0.00000 0.02045 0.02061 1.87916 A39 2.13633 -0.00204 0.00000 -0.01252 -0.01261 2.12372 A40 2.28251 0.00154 0.00000 0.02667 0.02670 2.30921 A41 1.85868 0.00147 0.00000 0.02369 0.02293 1.88161 A42 2.14194 -0.00300 0.00000 -0.04996 -0.04989 2.09205 A43 1.93000 -0.00740 0.00000 -0.01489 -0.01599 1.91401 D1 -0.02873 -0.00262 0.00000 -0.01698 -0.01801 -0.04675 D2 2.87224 0.00154 0.00000 0.09069 0.09062 2.96286 D3 -2.94948 -0.00251 0.00000 -0.04243 -0.04344 -2.99292 D4 -0.04851 0.00165 0.00000 0.06523 0.06519 0.01669 D5 0.03319 -0.00019 0.00000 0.01134 0.01029 0.04348 D6 2.85810 -0.00028 0.00000 -0.13201 -0.13206 2.72604 D7 2.95121 -0.00044 0.00000 0.03749 0.03634 2.98756 D8 -0.50707 -0.00053 0.00000 -0.10586 -0.10601 -0.61307 D9 -1.20314 -0.00872 0.00000 0.02690 0.02694 -1.17620 D10 -2.97139 -0.00660 0.00000 -0.00582 -0.00629 -2.97768 D11 0.55111 -0.00351 0.00000 -0.03208 -0.03186 0.51926 D12 1.69675 -0.00454 0.00000 0.13863 0.13809 1.83484 D13 -0.07150 -0.00243 0.00000 0.10591 0.10486 0.03336 D14 -2.83218 0.00067 0.00000 0.07965 0.07929 -2.75289 D15 -0.02931 0.00303 0.00000 -0.00748 -0.00720 -0.03651 D16 -2.80916 0.00103 0.00000 0.12422 0.12240 -2.68676 D17 -1.74985 -0.00907 0.00000 -0.16714 -0.16610 -1.91595 D18 1.75349 -0.01107 0.00000 -0.03544 -0.03650 1.71698 D19 2.76530 -0.00143 0.00000 -0.04942 -0.04879 2.71651 D20 -0.01455 -0.00343 0.00000 0.08228 0.08081 0.06626 D21 -1.10885 -0.00197 0.00000 -0.15896 -0.16288 -1.27172 D22 0.98032 0.00162 0.00000 -0.12368 -0.12743 0.85289 D23 3.06509 -0.00041 0.00000 -0.18172 -0.17999 2.88510 D24 1.12753 -0.00024 0.00000 -0.11059 -0.11212 1.01541 D25 -3.06648 0.00335 0.00000 -0.07530 -0.07668 3.14003 D26 -0.98171 0.00132 0.00000 -0.13335 -0.12924 -1.11095 D27 3.08013 -0.00429 0.00000 -0.18061 -0.18097 2.89916 D28 -1.11388 -0.00070 0.00000 -0.14533 -0.14553 -1.25941 D29 0.97088 -0.00273 0.00000 -0.20337 -0.19809 0.77280 D30 -0.25144 -0.00068 0.00000 -0.16793 -0.16830 -0.41974 D31 2.87851 0.00009 0.00000 -0.12842 -0.12880 2.74971 D32 -3.07548 0.00391 0.00000 -0.12969 -0.12903 3.07868 D33 0.05448 0.00468 0.00000 -0.09018 -0.08953 -0.03506 D34 1.29880 -0.00852 0.00000 -0.08350 -0.08504 1.21377 D35 -1.85443 -0.00775 0.00000 -0.04399 -0.04554 -1.89997 D36 3.11697 0.00147 0.00000 -0.05136 -0.05185 3.06511 D37 -0.03048 0.00098 0.00000 -0.04437 -0.04515 -0.07563 D38 0.29957 0.00108 0.00000 0.07547 0.07587 0.37543 D39 -2.84788 0.00059 0.00000 0.08247 0.08258 -2.76530 D40 2.72623 -0.00032 0.00000 0.12698 0.12668 2.85292 D41 -1.56072 0.00064 0.00000 0.14688 0.14616 -1.41455 D42 0.54020 -0.00394 0.00000 0.09607 0.09571 0.63592 D43 -0.71924 -0.00025 0.00000 -0.01279 -0.01293 -0.73217 D44 1.27699 0.00071 0.00000 0.00710 0.00655 1.28354 D45 -2.90527 -0.00387 0.00000 -0.04371 -0.04390 -2.94917 D46 -0.45492 -0.00046 0.00000 0.02434 0.02453 -0.43039 D47 -2.64098 -0.00650 0.00000 0.00923 0.00961 -2.63137 D48 1.62760 -0.00614 0.00000 0.01116 0.01135 1.63894 D49 1.18120 0.02113 0.00000 0.10928 0.10839 1.28959 D50 -1.00487 0.01509 0.00000 0.09417 0.09347 -0.91139 D51 -3.01947 0.01545 0.00000 0.09610 0.09520 -2.92427 D52 3.05587 0.00329 0.00000 -0.00509 -0.00485 3.05101 D53 0.86980 -0.00274 0.00000 -0.02020 -0.01977 0.85003 D54 -1.14481 -0.00238 0.00000 -0.01826 -0.01803 -1.16284 D55 -0.06967 0.00572 0.00000 -0.05630 -0.05689 -0.12656 D56 2.14619 0.00421 0.00000 -0.08324 -0.08369 2.06250 D57 -2.11434 0.00466 0.00000 -0.07301 -0.07316 -2.18751 D58 -2.25017 0.00155 0.00000 -0.09824 -0.09861 -2.34879 D59 -0.03432 0.00004 0.00000 -0.12517 -0.12541 -0.15972 D60 1.98834 0.00049 0.00000 -0.11494 -0.11489 1.87345 D61 2.00213 0.00090 0.00000 -0.11476 -0.11492 1.88720 D62 -2.06520 -0.00061 0.00000 -0.14170 -0.14172 -2.20692 D63 -0.04255 -0.00017 0.00000 -0.13147 -0.13120 -0.17374 D64 0.06634 0.00170 0.00000 -0.01256 -0.01240 0.05394 D65 -3.08048 0.00127 0.00000 -0.00631 -0.00642 -3.08689 D66 -0.07495 -0.00365 0.00000 0.06112 0.06157 -0.01339 D67 3.05617 -0.00292 0.00000 0.09726 0.09580 -3.13122 Item Value Threshold Converged? Maximum Force 0.026203 0.000450 NO RMS Force 0.006196 0.000300 NO Maximum Displacement 0.877458 0.001800 NO RMS Displacement 0.164667 0.001200 NO Predicted change in Energy=-1.396123D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.857028 1.054763 1.296317 2 1 0 -1.340018 1.339505 2.192270 3 6 0 -3.270995 1.010496 1.296017 4 1 0 -3.826251 1.216280 2.190434 5 6 0 -3.310865 2.973891 -0.765427 6 1 0 -3.966507 3.506256 -0.117813 7 6 0 -1.915503 3.000963 -0.780577 8 1 0 -1.285928 3.589490 -0.158289 9 6 0 -1.184708 0.961802 0.109348 10 1 0 -0.125137 1.136589 0.084512 11 6 0 -3.924939 0.857490 0.122169 12 1 0 -4.991149 0.971642 0.079103 13 6 0 -1.740082 0.074408 -0.984635 14 1 0 -1.303796 0.292962 -1.950228 15 1 0 -1.421738 -0.927375 -0.716861 16 6 0 -3.297593 0.095121 -1.038551 17 1 0 -3.660108 0.475944 -1.980279 18 1 0 -3.645982 -0.930026 -0.970003 19 6 0 -1.481344 2.658155 -2.159924 20 6 0 -3.759279 2.524870 -2.105310 21 8 0 -0.406096 2.629465 -2.641564 22 8 0 -4.829194 2.296756 -2.550442 23 8 0 -2.622962 2.340902 -2.896654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072898 0.000000 3 C 1.414660 2.154110 0.000000 4 H 2.168726 2.489286 1.072678 0.000000 5 C 3.169776 3.911959 2.847114 3.477346 0.000000 6 H 3.529799 4.114576 2.951520 3.254484 1.064276 7 C 2.846858 3.453903 3.179868 3.957646 1.395707 8 H 2.977730 3.254303 3.564647 4.195458 2.201806 9 C 1.367315 2.122580 2.400656 3.372451 3.055205 10 H 2.115328 2.441261 3.373436 4.259050 3.774512 11 C 2.386167 3.346561 1.352395 2.101473 2.375724 12 H 3.363217 4.234566 2.107443 2.423747 2.746923 13 C 2.485460 3.442854 2.901953 3.966994 3.304907 14 H 3.380305 4.272804 3.863009 4.935624 3.552388 15 H 2.858537 3.688965 3.350638 4.339274 4.334862 16 C 2.906501 3.977285 2.507753 3.458731 2.891727 17 H 3.784470 4.851672 3.342345 4.239169 2.799567 18 H 3.503705 4.524181 3.006840 3.824590 3.923610 19 C 3.828525 4.549769 4.226246 5.148126 2.321951 20 C 4.165434 5.072190 3.755101 4.491138 1.482559 21 O 4.482387 5.089416 5.131593 6.086276 3.475083 22 O 5.017357 5.965233 4.344847 4.964800 2.439286 23 O 4.452169 5.342835 4.446169 5.347069 2.327233 6 7 8 9 10 6 H 0.000000 7 C 2.213864 0.000000 8 H 2.682176 1.063001 0.000000 9 C 3.776805 2.341838 2.643222 0.000000 10 H 4.518006 2.725744 2.724539 1.074178 0.000000 11 C 2.659940 3.073640 3.808787 2.742245 3.810224 12 H 2.740974 3.783754 4.542922 3.806573 4.868810 13 C 4.181618 2.938901 3.639355 1.514168 2.208925 14 H 4.557744 3.012563 3.752128 2.168728 2.498222 15 H 5.147018 3.959760 4.553297 2.075522 2.565798 16 C 3.595977 3.228102 4.127017 2.555990 3.522840 17 H 3.570078 3.295247 4.318628 3.275699 4.146786 18 H 4.528748 4.299199 5.162824 3.286621 4.216544 19 C 3.326488 1.486138 2.216329 2.848719 3.031823 20 C 2.226254 2.319719 3.322917 3.738491 4.464263 21 O 4.451360 2.424787 2.803998 3.309812 3.120754 22 O 2.850405 3.481081 4.466351 4.705196 5.515173 23 O 3.299261 2.326791 3.293216 3.606458 4.071468 11 12 13 14 15 11 C 0.000000 12 H 1.073167 0.000000 13 C 2.571349 3.536383 0.000000 14 H 3.388792 4.263257 1.081888 0.000000 15 H 3.186805 4.120742 1.084718 1.739060 0.000000 16 C 1.523825 2.210333 1.558581 2.201255 2.160512 17 H 2.153138 2.501688 2.199782 2.363597 2.928452 18 H 2.113261 2.554689 2.154427 2.818222 2.238604 19 C 3.797565 4.491803 2.850263 2.381099 3.865489 20 C 2.787340 2.949862 3.367171 3.321876 4.394302 21 O 4.812522 5.583289 3.324642 2.596739 4.169786 22 O 3.167336 2.949011 4.114997 4.099254 5.036646 23 O 3.606792 4.042068 3.093912 2.613422 4.108049 16 17 18 19 20 16 C 0.000000 17 H 1.078562 0.000000 18 H 1.084896 1.731360 0.000000 19 C 3.335473 3.088904 4.356215 0.000000 20 C 2.693476 2.055132 3.638415 2.282485 0.000000 21 O 4.165729 3.957719 5.095188 1.178541 3.397403 22 O 3.078769 2.237679 3.782843 3.389869 1.181057 23 O 2.991856 2.322387 3.931605 1.395246 1.396885 21 22 23 21 O 0.000000 22 O 4.436530 0.000000 23 O 2.250074 2.233668 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320025 0.801959 -0.547743 2 1 0 -2.946222 1.366041 -1.211670 3 6 0 -2.369757 -0.611430 -0.581205 4 1 0 -3.055049 -1.120794 -1.230483 5 6 0 0.392923 -0.671235 -1.266832 6 1 0 0.081897 -1.280080 -2.082463 7 6 0 0.447166 0.722329 -1.211756 8 1 0 0.211463 1.397637 -1.998125 9 6 0 -1.322496 1.419670 0.154340 10 1 0 -1.193218 2.482616 0.068951 11 6 0 -1.439698 -1.319509 0.098931 12 1 0 -1.366818 -2.382027 -0.033103 13 6 0 -0.824153 0.788139 1.437122 14 1 0 0.131087 1.190287 1.747407 15 1 0 -1.547282 1.082914 2.189987 16 6 0 -0.797951 -0.768620 1.366497 17 1 0 0.201242 -1.157484 1.483513 18 1 0 -1.372955 -1.148846 2.204231 19 6 0 1.483009 1.085469 -0.209875 20 6 0 1.324321 -1.191327 -0.237276 21 8 0 1.908167 2.137670 0.108046 22 8 0 1.576326 -2.286394 0.126342 23 8 0 1.942484 -0.096642 0.371679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2093014 0.9166843 0.6976416 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.0691625953 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997914 -0.036186 -0.027670 0.045750 Ang= -7.40 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.594375779 A.U. after 16 cycles NFock= 16 Conv=0.32D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002058235 0.004078848 -0.006763253 2 1 -0.000192577 0.002830075 -0.000718435 3 6 0.003089770 -0.006196218 0.000536818 4 1 0.002575433 0.005034037 0.000470304 5 6 0.037098565 0.001124345 -0.007808021 6 1 0.000488361 -0.004664335 0.002654299 7 6 -0.041524266 0.005661798 -0.006232811 8 1 0.001337139 -0.004235051 0.003682063 9 6 0.001251130 -0.004775311 0.013040637 10 1 -0.000081083 0.001284652 -0.000587407 11 6 -0.002475255 -0.006836518 -0.004649304 12 1 -0.000727437 0.000185124 -0.000537842 13 6 -0.003022506 0.000077844 -0.001131099 14 1 -0.000742228 -0.001372652 0.002649312 15 1 0.000282287 -0.000580565 -0.001726940 16 6 0.000822747 -0.002424724 -0.001387157 17 1 0.001920615 -0.013548513 0.004832704 18 1 -0.001729046 0.000934969 0.001535489 19 6 -0.017898738 0.002395637 0.006681911 20 6 0.013880297 0.015717187 -0.003149771 21 8 0.024412195 0.000267006 -0.009071808 22 8 -0.025059038 0.002955201 -0.003378956 23 8 0.004235399 0.002087164 0.011059268 ------------------------------------------------------------------- Cartesian Forces: Max 0.041524266 RMS 0.009527509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037172116 RMS 0.008261454 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.33456 -0.02920 0.00364 0.00798 0.01087 Eigenvalues --- 0.01512 0.01578 0.02068 0.02194 0.02680 Eigenvalues --- 0.02928 0.03277 0.03506 0.03749 0.04199 Eigenvalues --- 0.04408 0.04545 0.04678 0.05355 0.05512 Eigenvalues --- 0.05665 0.06438 0.07155 0.07549 0.07817 Eigenvalues --- 0.08575 0.09515 0.10082 0.10962 0.11821 Eigenvalues --- 0.12714 0.13601 0.13840 0.14341 0.14679 Eigenvalues --- 0.16960 0.19786 0.21183 0.23295 0.23729 Eigenvalues --- 0.25037 0.27561 0.27970 0.28833 0.32015 Eigenvalues --- 0.33788 0.37696 0.37995 0.38452 0.39731 Eigenvalues --- 0.39935 0.40091 0.40242 0.40510 0.40634 Eigenvalues --- 0.40686 0.41172 0.44773 0.45706 0.63458 Eigenvalues --- 0.70447 0.79913 0.80307 Eigenvectors required to have negative eigenvalues: R8 D9 D49 R7 A22 1 -0.59886 0.24038 -0.22847 0.20408 0.19910 D12 A10 D34 D8 D51 1 0.19816 -0.19403 0.14802 -0.14644 -0.14178 RFO step: Lambda0=2.584620550D-03 Lambda=-4.19394526D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.15617755 RMS(Int)= 0.00851122 Iteration 2 RMS(Cart)= 0.01336419 RMS(Int)= 0.00103616 Iteration 3 RMS(Cart)= 0.00013670 RMS(Int)= 0.00103379 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00103379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02748 0.00006 0.00000 -0.00015 -0.00015 2.02733 R2 2.67332 -0.00182 0.00000 -0.01066 -0.01067 2.66265 R3 2.58385 -0.00982 0.00000 -0.02076 -0.02034 2.56351 R4 2.02707 0.00002 0.00000 0.00036 0.00036 2.02743 R5 2.55566 0.00461 0.00000 0.01103 0.01061 2.56627 R6 2.01119 -0.00102 0.00000 0.00020 0.00020 2.01139 R7 2.63750 -0.03318 0.00000 -0.05615 -0.05672 2.58078 R8 4.48947 0.02028 0.00000 0.05789 0.05789 4.54736 R9 2.80163 -0.00215 0.00000 0.04727 0.04653 2.84816 R10 2.00878 0.00060 0.00000 0.00536 0.00536 2.01414 R11 2.80839 -0.00227 0.00000 0.00259 0.00299 2.81139 R12 2.02990 0.00014 0.00000 -0.00023 -0.00023 2.02968 R13 2.86136 0.00481 0.00000 0.03060 0.03066 2.89203 R14 2.02799 0.00076 0.00000 0.00181 0.00181 2.02980 R15 2.87961 0.00285 0.00000 -0.00530 -0.00543 2.87418 R16 2.04447 -0.00294 0.00000 -0.00243 -0.00243 2.04204 R17 2.04982 0.00019 0.00000 -0.00089 -0.00089 2.04893 R18 2.94529 0.00152 0.00000 0.00840 0.00848 2.95377 R19 2.03819 -0.00965 0.00000 -0.01362 -0.01362 2.02456 R20 2.05016 -0.00023 0.00000 -0.00053 -0.00053 2.04962 R21 2.22712 0.02597 0.00000 0.01624 0.01624 2.24336 R22 2.63663 -0.00400 0.00000 -0.01855 -0.01774 2.61889 R23 2.23187 0.02340 0.00000 0.02013 0.02013 2.25201 R24 2.63973 0.00019 0.00000 0.00863 0.00875 2.64848 A1 2.08303 -0.00082 0.00000 0.00821 0.00832 2.09135 A2 2.10137 -0.00027 0.00000 0.01318 0.01303 2.11441 A3 2.08192 0.00180 0.00000 -0.01861 -0.01863 2.06329 A4 2.10738 -0.00383 0.00000 -0.01178 -0.01145 2.09593 A5 2.07948 0.00347 0.00000 0.01592 0.01500 2.09448 A6 2.08879 0.00012 0.00000 -0.00187 -0.00144 2.08735 A7 2.23039 0.00056 0.00000 0.02234 0.01847 2.24886 A8 1.62987 -0.01048 0.00000 -0.04088 -0.03901 1.59086 A9 2.11194 -0.00572 0.00000 -0.03880 -0.04016 2.07178 A10 1.85433 -0.00579 0.00000 -0.07271 -0.07389 1.78044 A11 1.87386 0.00321 0.00000 -0.01364 -0.01161 1.86225 A12 1.56046 0.02463 0.00000 0.21267 0.21464 1.77510 A13 2.20993 -0.00152 0.00000 -0.03644 -0.03623 2.17370 A14 1.87304 0.00877 0.00000 0.02844 0.02632 1.89936 A15 2.09212 -0.00670 0.00000 -0.02645 -0.02712 2.06500 A16 2.08752 0.00043 0.00000 0.00125 -0.00023 2.08728 A17 2.07910 -0.00262 0.00000 -0.02238 -0.02320 2.05590 A18 2.02690 0.00215 0.00000 -0.00987 -0.01045 2.01645 A19 1.66947 -0.02495 0.00000 -0.07225 -0.07261 1.59686 A20 2.09810 0.00406 0.00000 -0.02577 -0.02623 2.07187 A21 2.11611 -0.00581 0.00000 0.00423 0.00523 2.12134 A22 1.71838 -0.00691 0.00000 0.00217 0.00007 1.71846 A23 1.62551 0.03717 0.00000 0.07789 0.07776 1.70327 A24 2.01714 0.00031 0.00000 0.02054 0.01993 2.03707 A25 1.95901 -0.00040 0.00000 0.01134 0.01179 1.97080 A26 1.82890 -0.00069 0.00000 -0.02513 -0.02503 1.80387 A27 1.96464 0.00286 0.00000 0.01328 0.01242 1.97706 A28 1.86350 -0.00039 0.00000 0.00769 0.00764 1.87114 A29 1.94919 -0.00214 0.00000 -0.00572 -0.00593 1.94326 A30 1.89030 0.00075 0.00000 -0.00357 -0.00300 1.88730 A31 1.97328 -0.00197 0.00000 -0.03208 -0.03286 1.94043 A32 1.92843 0.00578 0.00000 0.02595 0.02591 1.95434 A33 1.86755 -0.00276 0.00000 0.00091 0.00152 1.86906 A34 1.95064 -0.00139 0.00000 -0.00556 -0.00500 1.94564 A35 1.88196 0.00285 0.00000 0.02377 0.02392 1.90588 A36 1.85550 -0.00274 0.00000 -0.01155 -0.01173 1.84377 A37 2.28030 0.00133 0.00000 -0.00325 -0.00335 2.27695 A38 1.87916 -0.00686 0.00000 -0.00429 -0.00420 1.87496 A39 2.12372 0.00553 0.00000 0.00753 0.00740 2.13112 A40 2.30921 -0.00676 0.00000 -0.01853 -0.01775 2.29146 A41 1.88161 -0.00470 0.00000 -0.00698 -0.00862 1.87299 A42 2.09205 0.01146 0.00000 0.02520 0.02598 2.11802 A43 1.91401 0.00002 0.00000 0.00115 0.00091 1.91492 D1 -0.04675 -0.00202 0.00000 -0.00237 -0.00188 -0.04862 D2 2.96286 -0.00414 0.00000 0.01728 0.01800 2.98086 D3 -2.99292 -0.00605 0.00000 -0.01985 -0.01952 -3.01244 D4 0.01669 -0.00817 0.00000 -0.00019 0.00035 0.01704 D5 0.04348 -0.00076 0.00000 0.01933 0.01982 0.06330 D6 2.72604 -0.00029 0.00000 -0.05792 -0.05723 2.66881 D7 2.98756 0.00325 0.00000 0.03637 0.03710 3.02466 D8 -0.61307 0.00372 0.00000 -0.04088 -0.03994 -0.65302 D9 -1.17620 -0.01981 0.00000 -0.02202 -0.02161 -1.19781 D10 -2.97768 0.00288 0.00000 0.02645 0.02597 -2.95171 D11 0.51926 0.00757 0.00000 0.02577 0.02562 0.54488 D12 1.83484 -0.02222 0.00000 -0.00336 -0.00261 1.83222 D13 0.03336 0.00048 0.00000 0.04511 0.04497 0.07832 D14 -2.75289 0.00517 0.00000 0.04443 0.04462 -2.70827 D15 -0.03651 0.00060 0.00000 -0.02631 -0.02554 -0.06205 D16 -2.68676 0.00085 0.00000 0.05046 0.05091 -2.63585 D17 -1.91595 0.02002 0.00000 0.08373 0.08408 -1.83187 D18 1.71698 0.02027 0.00000 0.16050 0.16053 1.87751 D19 2.71651 -0.00601 0.00000 -0.12026 -0.12019 2.59632 D20 0.06626 -0.00576 0.00000 -0.04349 -0.04375 0.02251 D21 -1.27172 0.00345 0.00000 -0.05848 -0.05983 -1.33156 D22 0.85289 0.00031 0.00000 -0.10169 -0.10191 0.75098 D23 2.88510 0.00687 0.00000 -0.06539 -0.06455 2.82055 D24 1.01541 -0.00246 0.00000 -0.07611 -0.07420 0.94121 D25 3.14003 -0.00559 0.00000 -0.11931 -0.11628 3.02375 D26 -1.11095 0.00097 0.00000 -0.08301 -0.07892 -1.18987 D27 2.89916 0.00787 0.00000 -0.03200 -0.03587 2.86329 D28 -1.25941 0.00474 0.00000 -0.07520 -0.07794 -1.33736 D29 0.77280 0.01130 0.00000 -0.03891 -0.04058 0.73221 D30 -0.41974 0.00031 0.00000 -0.06986 -0.06762 -0.48737 D31 2.74971 0.00063 0.00000 -0.05665 -0.05453 2.69518 D32 3.07868 0.00488 0.00000 0.00054 0.00080 3.07948 D33 -0.03506 0.00521 0.00000 0.01375 0.01390 -0.02115 D34 1.21377 0.00273 0.00000 0.00929 0.00691 1.22068 D35 -1.89997 0.00306 0.00000 0.02250 0.02001 -1.87996 D36 3.06511 0.00090 0.00000 0.04055 0.04103 3.10615 D37 -0.07563 0.00474 0.00000 0.05830 0.05910 -0.01652 D38 0.37543 -0.00020 0.00000 0.11595 0.11637 0.49181 D39 -2.76530 0.00364 0.00000 0.13371 0.13444 -2.63087 D40 2.85292 0.00155 0.00000 0.09237 0.09241 2.94533 D41 -1.41455 0.00049 0.00000 0.09247 0.09254 -1.32201 D42 0.63592 0.00244 0.00000 0.07980 0.08004 0.71595 D43 -0.73217 0.00162 0.00000 0.02075 0.02126 -0.71091 D44 1.28354 0.00055 0.00000 0.02085 0.02140 1.30494 D45 -2.94917 0.00250 0.00000 0.00818 0.00889 -2.94028 D46 -0.43039 -0.00012 0.00000 0.01726 0.01715 -0.41323 D47 -2.63137 -0.00137 0.00000 0.02872 0.02892 -2.60245 D48 1.63894 0.00045 0.00000 0.02853 0.02849 1.66744 D49 1.28959 -0.00727 0.00000 -0.01887 -0.01913 1.27045 D50 -0.91139 -0.00851 0.00000 -0.00740 -0.00737 -0.91877 D51 -2.92427 -0.00670 0.00000 -0.00759 -0.00780 -2.93206 D52 3.05101 0.00356 0.00000 0.02539 0.02563 3.07665 D53 0.85003 0.00231 0.00000 0.03686 0.03740 0.88743 D54 -1.16284 0.00413 0.00000 0.03666 0.03697 -1.12587 D55 -0.12656 -0.00240 0.00000 -0.05730 -0.05720 -0.18376 D56 2.06250 0.00269 0.00000 -0.05230 -0.05220 2.01030 D57 -2.18751 0.00032 0.00000 -0.05500 -0.05478 -2.24229 D58 -2.34879 -0.00242 0.00000 -0.07881 -0.07861 -2.42740 D59 -0.15972 0.00267 0.00000 -0.07381 -0.07361 -0.23333 D60 1.87345 0.00029 0.00000 -0.07650 -0.07619 1.79727 D61 1.88720 -0.00117 0.00000 -0.08269 -0.08267 1.80453 D62 -2.20692 0.00393 0.00000 -0.07770 -0.07767 -2.28459 D63 -0.17374 0.00155 0.00000 -0.08039 -0.08025 -0.25399 D64 0.05394 -0.00191 0.00000 -0.05202 -0.05141 0.00253 D65 -3.08689 0.00151 0.00000 -0.03618 -0.03518 -3.12207 D66 -0.01339 -0.00231 0.00000 0.02443 0.02432 0.01093 D67 -3.13122 -0.00173 0.00000 0.03644 0.03660 -3.09463 Item Value Threshold Converged? Maximum Force 0.037172 0.000450 NO RMS Force 0.008261 0.000300 NO Maximum Displacement 0.615759 0.001800 NO RMS Displacement 0.162181 0.001200 NO Predicted change in Energy=-2.344997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.792251 1.141250 1.203119 2 1 0 -1.241696 1.493865 2.053699 3 6 0 -3.196819 1.049168 1.266545 4 1 0 -3.710925 1.288258 2.177357 5 6 0 -3.364467 2.936201 -0.786763 6 1 0 -4.068373 3.415035 -0.147906 7 6 0 -2.000742 2.938957 -0.713538 8 1 0 -1.434964 3.492137 0.000534 9 6 0 -1.192681 0.979721 -0.002974 10 1 0 -0.136728 1.151763 -0.097650 11 6 0 -3.911515 0.784954 0.142450 12 1 0 -4.979759 0.892981 0.172898 13 6 0 -1.779468 -0.062486 -0.957748 14 1 0 -1.372332 0.005263 -1.956423 15 1 0 -1.443818 -1.004020 -0.537691 16 6 0 -3.342364 -0.069289 -0.979885 17 1 0 -3.722356 0.222664 -1.938094 18 1 0 -3.696920 -1.081907 -0.820879 19 6 0 -1.446025 2.782391 -2.085067 20 6 0 -3.719834 2.741571 -2.238464 21 8 0 -0.321086 2.767441 -2.463983 22 8 0 -4.774017 2.617682 -2.780246 23 8 0 -2.518063 2.666748 -2.955677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072816 0.000000 3 C 1.409011 2.154037 0.000000 4 H 2.156864 2.480859 1.072869 0.000000 5 C 3.106982 3.828147 2.793756 3.409070 0.000000 6 H 3.489426 4.065472 2.890952 3.171403 1.064380 7 C 2.636056 3.212793 2.987077 3.742567 1.365692 8 H 2.664683 2.871573 3.267264 3.843910 2.156823 9 C 1.356553 2.120531 2.373409 3.345234 3.026349 10 H 2.105438 2.442599 3.351972 4.239007 3.751985 11 C 2.396507 3.359072 1.358009 2.105801 2.406359 12 H 3.359047 4.227480 2.097459 2.405003 2.775764 13 C 2.473557 3.432235 2.862191 3.922233 3.396112 14 H 3.383711 4.279495 3.847858 4.919678 3.731903 15 H 2.784602 3.604939 3.247131 4.214950 4.390475 16 C 2.938326 4.007354 2.513677 3.456435 3.011769 17 H 3.799517 4.868680 3.350972 4.251183 2.969332 18 H 3.559039 4.574486 3.024718 3.821949 4.031982 19 C 3.691257 4.339520 4.159645 5.052768 2.321567 20 C 4.256887 5.110831 3.927195 4.648835 1.507183 21 O 4.272758 4.783196 5.013895 5.934731 3.479039 22 O 5.190180 6.091574 4.617825 5.241694 2.462166 23 O 4.488822 5.300812 4.572136 5.447127 2.343756 6 7 8 9 10 6 H 0.000000 7 C 2.195834 0.000000 8 H 2.638716 1.065838 0.000000 9 C 3.771122 2.235278 2.524073 0.000000 10 H 4.536823 2.654793 2.678135 1.074058 0.000000 11 C 2.650706 3.003914 3.671823 2.729677 3.800160 12 H 2.700796 3.721065 4.398965 3.792151 4.857481 13 C 4.241236 3.019480 3.697611 1.530394 2.216476 14 H 4.708069 3.247495 3.998987 2.190389 2.509227 15 H 5.154442 3.985995 4.528266 2.069836 2.559204 16 C 3.655105 3.304608 4.157301 2.583778 3.541950 17 H 3.676376 3.441183 4.436203 3.273695 4.136084 18 H 4.562166 4.365305 5.168466 3.345219 4.264658 19 C 3.321076 1.487722 2.203087 2.765666 2.884966 20 C 2.223841 2.306434 3.285893 3.806314 4.466455 21 O 4.452612 2.432020 2.799956 3.164204 2.871225 22 O 2.839528 3.473550 4.432458 4.818933 5.554250 23 O 3.293474 2.317090 3.254774 3.649815 4.016747 11 12 13 14 15 11 C 0.000000 12 H 1.074124 0.000000 13 C 2.544447 3.526066 0.000000 14 H 3.385356 4.282006 1.080603 0.000000 15 H 3.122907 4.075099 1.084249 1.742574 0.000000 16 C 1.520953 2.221696 1.563067 2.200048 2.161882 17 H 2.163473 2.546895 2.194813 2.360129 2.942383 18 H 2.111687 2.556062 2.175907 2.806261 2.272164 19 C 3.876884 4.599517 3.078207 2.781083 4.090390 20 C 3.087692 3.289280 3.642525 3.616309 4.701312 21 O 4.859520 5.671858 3.521947 2.998727 4.381215 22 O 3.555974 3.426074 4.412723 4.367479 5.407033 23 O 3.883458 4.358230 3.462075 3.065079 4.524953 16 17 18 19 20 16 C 0.000000 17 H 1.071352 0.000000 18 H 1.084614 1.717766 0.000000 19 C 3.598556 3.428628 4.647311 0.000000 20 C 3.102811 2.536754 4.077874 2.279343 0.000000 21 O 4.402011 4.280314 5.377130 1.187134 3.406320 22 O 3.537053 2.747967 4.322755 3.403812 1.191712 23 O 3.474064 2.908495 4.472077 1.385858 1.401515 21 22 23 21 O 0.000000 22 O 4.466659 0.000000 23 O 2.253578 2.263296 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.223356 0.738189 -0.720987 2 1 0 -2.741373 1.323389 -1.455926 3 6 0 -2.270663 -0.668580 -0.784833 4 1 0 -2.859492 -1.153249 -1.539435 5 6 0 0.497505 -0.695882 -1.161093 6 1 0 0.276328 -1.352022 -1.969465 7 6 0 0.383431 0.663906 -1.105607 8 1 0 0.091302 1.279823 -1.924948 9 6 0 -1.351687 1.311978 0.145727 10 1 0 -1.218845 2.377751 0.136720 11 6 0 -1.471265 -1.412301 0.022652 12 1 0 -1.390892 -2.467540 -0.161069 13 6 0 -1.140939 0.632357 1.500647 14 1 0 -0.300363 1.035241 2.047290 15 1 0 -2.037027 0.891974 2.053115 16 6 0 -1.062921 -0.925807 1.404635 17 1 0 -0.095251 -1.288272 1.687529 18 1 0 -1.757533 -1.362106 2.114243 19 6 0 1.395351 1.192011 -0.151437 20 6 0 1.590504 -1.078516 -0.196444 21 8 0 1.651451 2.308544 0.160099 22 8 0 2.006722 -2.143909 0.138039 23 8 0 2.086500 0.106725 0.363410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1932340 0.8603763 0.6677625 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.0140346771 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998684 -0.008494 0.031112 -0.039868 Ang= -5.88 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.595684641 A.U. after 16 cycles NFock= 16 Conv=0.76D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010004605 -0.003141743 0.007211027 2 1 -0.000588743 0.003766667 -0.001105343 3 6 0.001013872 -0.011848312 0.006459578 4 1 0.000974314 0.006562286 -0.001076899 5 6 0.004379959 -0.001928627 -0.022526910 6 1 0.001825440 -0.004328415 0.003394950 7 6 -0.000835912 0.016922876 -0.002981695 8 1 0.002442707 -0.005706338 0.000563629 9 6 0.006968758 -0.011170038 -0.000660233 10 1 -0.000539553 0.003197234 -0.002526514 11 6 -0.005866444 -0.001690946 0.000879341 12 1 -0.000290726 -0.001735522 -0.001609904 13 6 -0.003395277 0.003445231 0.000978187 14 1 0.000702684 0.003447467 0.000420822 15 1 0.000524347 -0.001502430 -0.002930223 16 6 0.006196231 0.006900683 0.004313487 17 1 -0.003357502 0.004315572 -0.005132856 18 1 0.001007213 -0.000043316 0.002153174 19 6 -0.003666357 0.005369001 -0.001172541 20 6 -0.002657592 -0.007704121 0.007454524 21 8 0.009023582 -0.001323211 -0.001103599 22 8 0.001115258 0.003612396 0.002039182 23 8 -0.004971652 -0.005416396 0.006958817 ------------------------------------------------------------------- Cartesian Forces: Max 0.022526910 RMS 0.005549128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019201141 RMS 0.004168203 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.33879 -0.00653 0.00531 0.00849 0.01098 Eigenvalues --- 0.01541 0.01586 0.02104 0.02203 0.02754 Eigenvalues --- 0.02953 0.03349 0.03670 0.04033 0.04371 Eigenvalues --- 0.04469 0.04588 0.04738 0.05453 0.05531 Eigenvalues --- 0.05815 0.06615 0.07181 0.07859 0.07944 Eigenvalues --- 0.08623 0.09509 0.10190 0.11141 0.12152 Eigenvalues --- 0.12865 0.13885 0.14164 0.14594 0.15500 Eigenvalues --- 0.17074 0.19956 0.22105 0.23341 0.24215 Eigenvalues --- 0.25742 0.27912 0.28816 0.29419 0.33271 Eigenvalues --- 0.36699 0.37723 0.38002 0.38964 0.39745 Eigenvalues --- 0.39939 0.40098 0.40426 0.40558 0.40671 Eigenvalues --- 0.40727 0.42938 0.44924 0.46224 0.63727 Eigenvalues --- 0.70621 0.80352 0.80362 Eigenvectors required to have negative eigenvalues: R8 D9 D49 R7 D12 1 0.59347 -0.24191 0.22668 -0.20185 -0.20001 A22 A10 D34 D8 D51 1 -0.19948 0.19471 -0.14769 0.14475 0.13959 RFO step: Lambda0=1.699401061D-04 Lambda=-1.10637260D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12594697 RMS(Int)= 0.00514833 Iteration 2 RMS(Cart)= 0.00738269 RMS(Int)= 0.00059959 Iteration 3 RMS(Cart)= 0.00002527 RMS(Int)= 0.00059941 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02733 0.00006 0.00000 0.00029 0.00029 2.02762 R2 2.66265 -0.00504 0.00000 -0.00117 -0.00090 2.66175 R3 2.56351 0.00683 0.00000 0.02363 0.02388 2.58740 R4 2.02743 0.00008 0.00000 -0.00060 -0.00060 2.02683 R5 2.56627 0.00291 0.00000 0.01003 0.01004 2.57631 R6 2.01139 -0.00112 0.00000 -0.00338 -0.00338 2.00801 R7 2.58078 0.00332 0.00000 -0.02014 -0.02004 2.56074 R8 4.54736 0.00391 0.00000 -0.15410 -0.15410 4.39326 R9 2.84816 -0.01120 0.00000 -0.03509 -0.03550 2.81267 R10 2.01414 -0.00129 0.00000 -0.00514 -0.00514 2.00900 R11 2.81139 -0.00041 0.00000 0.00950 0.00996 2.82135 R12 2.02968 0.00020 0.00000 0.00006 0.00006 2.02974 R13 2.89203 -0.00363 0.00000 -0.01922 -0.01908 2.87295 R14 2.02980 0.00007 0.00000 0.00080 0.00080 2.03060 R15 2.87418 -0.00532 0.00000 -0.00292 -0.00327 2.87092 R16 2.04204 0.00009 0.00000 -0.00026 -0.00026 2.04178 R17 2.04893 0.00033 0.00000 0.00088 0.00088 2.04981 R18 2.95377 -0.00135 0.00000 -0.00114 -0.00142 2.95235 R19 2.02456 0.00696 0.00000 0.00784 0.00784 2.03240 R20 2.04962 0.00003 0.00000 0.00000 0.00000 2.04963 R21 2.24336 0.00892 0.00000 0.00235 0.00235 2.24570 R22 2.61889 0.00100 0.00000 0.01005 0.01021 2.62910 R23 2.25201 -0.00229 0.00000 -0.00412 -0.00412 2.24789 R24 2.64848 -0.00290 0.00000 -0.00918 -0.00950 2.63898 A1 2.09135 0.00047 0.00000 -0.00385 -0.00419 2.08715 A2 2.11441 -0.00007 0.00000 -0.01412 -0.01452 2.09989 A3 2.06329 -0.00108 0.00000 0.01180 0.01201 2.07531 A4 2.09593 -0.00164 0.00000 0.00295 0.00228 2.09821 A5 2.09448 0.00020 0.00000 -0.02064 -0.02121 2.07327 A6 2.08735 0.00116 0.00000 0.01089 0.01002 2.09738 A7 2.24886 -0.00254 0.00000 -0.02903 -0.02977 2.21909 A8 1.59086 -0.00298 0.00000 0.00855 0.00910 1.59996 A9 2.07178 0.00093 0.00000 0.01778 0.01721 2.08899 A10 1.78044 0.01206 0.00000 0.04214 0.04333 1.82377 A11 1.86225 0.00223 0.00000 0.02809 0.02878 1.89104 A12 1.77510 -0.01161 0.00000 -0.09900 -0.09896 1.67614 A13 2.17370 0.00285 0.00000 0.04281 0.04185 2.21555 A14 1.89936 -0.00083 0.00000 -0.01159 -0.01302 1.88634 A15 2.06500 0.00015 0.00000 0.01757 0.01566 2.08066 A16 2.08728 0.00099 0.00000 0.00828 0.00686 2.09414 A17 2.05590 0.00154 0.00000 0.02140 0.01988 2.07578 A18 2.01645 -0.00015 0.00000 0.01241 0.01149 2.02794 A19 1.59686 0.01609 0.00000 0.02991 0.03033 1.62719 A20 2.07187 -0.00283 0.00000 0.01356 0.01323 2.08510 A21 2.12134 0.00104 0.00000 -0.01065 -0.01185 2.10948 A22 1.71846 0.00140 0.00000 -0.00260 -0.00270 1.71576 A23 1.70327 -0.01920 0.00000 0.01914 0.01908 1.72235 A24 2.03707 0.00231 0.00000 -0.01893 -0.01871 2.01836 A25 1.97080 -0.00084 0.00000 -0.02910 -0.02868 1.94212 A26 1.80387 0.00058 0.00000 0.03715 0.03762 1.84149 A27 1.97706 -0.00064 0.00000 -0.00427 -0.00602 1.97104 A28 1.87114 -0.00028 0.00000 -0.00932 -0.00924 1.86191 A29 1.94326 0.00167 0.00000 0.00112 0.00098 1.94424 A30 1.88730 -0.00059 0.00000 0.00849 0.00890 1.89620 A31 1.94043 0.00185 0.00000 0.01728 0.01540 1.95582 A32 1.95434 -0.00444 0.00000 0.00067 0.00131 1.95565 A33 1.86906 0.00150 0.00000 -0.02058 -0.02007 1.84899 A34 1.94564 0.00247 0.00000 -0.00241 -0.00221 1.94343 A35 1.90588 -0.00286 0.00000 -0.00630 -0.00537 1.90051 A36 1.84377 0.00138 0.00000 0.00972 0.00942 1.85318 A37 2.27695 0.00037 0.00000 0.00463 0.00456 2.28151 A38 1.87496 -0.00444 0.00000 -0.01355 -0.01348 1.86148 A39 2.13112 0.00414 0.00000 0.00912 0.00905 2.14017 A40 2.29146 -0.00167 0.00000 -0.00397 -0.00345 2.28802 A41 1.87299 -0.00038 0.00000 -0.01200 -0.01333 1.85967 A42 2.11802 0.00211 0.00000 0.01687 0.01738 2.13541 A43 1.91492 0.00343 0.00000 0.01021 0.00925 1.92417 D1 -0.04862 0.00095 0.00000 0.02172 0.02148 -0.02715 D2 2.98086 -0.00187 0.00000 -0.04763 -0.04715 2.93371 D3 -3.01244 0.00522 0.00000 0.06160 0.06086 -2.95158 D4 0.01704 0.00240 0.00000 -0.00774 -0.00776 0.00928 D5 0.06330 0.00066 0.00000 -0.02271 -0.02271 0.04059 D6 2.66881 0.00538 0.00000 0.06503 0.06520 2.73401 D7 3.02466 -0.00361 0.00000 -0.06200 -0.06126 2.96340 D8 -0.65302 0.00111 0.00000 0.02573 0.02665 -0.62637 D9 -1.19781 0.00877 0.00000 0.00125 0.00092 -1.19689 D10 -2.95171 -0.00152 0.00000 -0.01431 -0.01538 -2.96709 D11 0.54488 -0.00367 0.00000 0.04121 0.04051 0.58539 D12 1.83222 0.00578 0.00000 -0.06825 -0.06817 1.76406 D13 0.07832 -0.00451 0.00000 -0.08381 -0.08447 -0.00615 D14 -2.70827 -0.00666 0.00000 -0.02829 -0.02858 -2.73685 D15 -0.06205 0.00179 0.00000 0.00839 0.00910 -0.05295 D16 -2.63585 -0.00190 0.00000 -0.08083 -0.08053 -2.71638 D17 -1.83187 -0.00369 0.00000 -0.02849 -0.02766 -1.85953 D18 1.87751 -0.00738 0.00000 -0.11770 -0.11729 1.76022 D19 2.59632 0.00375 0.00000 0.05483 0.05501 2.65133 D20 0.02251 0.00006 0.00000 -0.03438 -0.03461 -0.01210 D21 -1.33156 0.00201 0.00000 0.14922 0.14938 -1.18218 D22 0.75098 0.00228 0.00000 0.16826 0.16838 0.91936 D23 2.82055 0.00036 0.00000 0.15264 0.15294 2.97349 D24 0.94121 0.00098 0.00000 0.13015 0.13087 1.07208 D25 3.02375 0.00124 0.00000 0.14920 0.14987 -3.10956 D26 -1.18987 -0.00068 0.00000 0.13358 0.13443 -1.05544 D27 2.86329 0.00344 0.00000 0.14271 0.14174 3.00503 D28 -1.33736 0.00370 0.00000 0.16176 0.16074 -1.17661 D29 0.73221 0.00178 0.00000 0.14614 0.14530 0.87751 D30 -0.48737 0.00407 0.00000 0.11804 0.11874 -0.36863 D31 2.69518 0.00218 0.00000 0.09154 0.09267 2.78785 D32 3.07948 0.00353 0.00000 0.09296 0.09260 -3.11111 D33 -0.02115 0.00164 0.00000 0.06645 0.06652 0.04537 D34 1.22068 -0.00592 0.00000 0.07560 0.07567 1.29635 D35 -1.87996 -0.00781 0.00000 0.04910 0.04960 -1.83036 D36 3.10615 0.00287 0.00000 0.00344 0.00312 3.10926 D37 -0.01652 -0.00166 0.00000 -0.00892 -0.00895 -0.02547 D38 0.49181 -0.00160 0.00000 -0.08964 -0.08918 0.40262 D39 -2.63087 -0.00613 0.00000 -0.10200 -0.10125 -2.73212 D40 2.94533 -0.00291 0.00000 -0.12014 -0.12003 2.82529 D41 -1.32201 -0.00329 0.00000 -0.12305 -0.12313 -1.44514 D42 0.71595 -0.00395 0.00000 -0.09265 -0.09232 0.62363 D43 -0.71091 0.00194 0.00000 -0.03733 -0.03693 -0.74784 D44 1.30494 0.00156 0.00000 -0.04024 -0.04003 1.26491 D45 -2.94028 0.00090 0.00000 -0.00984 -0.00922 -2.94950 D46 -0.41323 0.00021 0.00000 -0.10431 -0.10462 -0.51786 D47 -2.60245 -0.00109 0.00000 -0.11495 -0.11477 -2.71722 D48 1.66744 -0.00128 0.00000 -0.11481 -0.11492 1.55252 D49 1.27045 0.00744 0.00000 -0.05874 -0.05915 1.21130 D50 -0.91877 0.00613 0.00000 -0.06938 -0.06929 -0.98806 D51 -2.93206 0.00594 0.00000 -0.06924 -0.06944 -3.00151 D52 3.07665 -0.00091 0.00000 -0.05609 -0.05690 3.01975 D53 0.88743 -0.00221 0.00000 -0.06673 -0.06704 0.82039 D54 -1.12587 -0.00240 0.00000 -0.06658 -0.06719 -1.19306 D55 -0.18376 0.00286 0.00000 0.11607 0.11592 -0.06784 D56 2.01030 0.00030 0.00000 0.12830 0.12786 2.13816 D57 -2.24229 0.00168 0.00000 0.13493 0.13480 -2.10749 D58 -2.42740 0.00311 0.00000 0.15876 0.15903 -2.26837 D59 -0.23333 0.00056 0.00000 0.17098 0.17096 -0.06237 D60 1.79727 0.00194 0.00000 0.17761 0.17790 1.97517 D61 1.80453 0.00286 0.00000 0.16426 0.16427 1.96880 D62 -2.28459 0.00030 0.00000 0.17649 0.17620 -2.10839 D63 -0.25399 0.00168 0.00000 0.18311 0.18314 -0.07085 D64 0.00253 0.00279 0.00000 0.05286 0.05277 0.05530 D65 -3.12207 -0.00124 0.00000 0.04179 0.04194 -3.08013 D66 0.01093 -0.00276 0.00000 -0.07373 -0.07332 -0.06239 D67 -3.09463 -0.00432 0.00000 -0.09654 -0.09608 3.09248 Item Value Threshold Converged? Maximum Force 0.019201 0.000450 NO RMS Force 0.004168 0.000300 NO Maximum Displacement 0.428626 0.001800 NO RMS Displacement 0.124531 0.001200 NO Predicted change in Energy=-9.097002D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867356 1.104926 1.279967 2 1 0 -1.365534 1.449629 2.163491 3 6 0 -3.274355 1.042584 1.258906 4 1 0 -3.839815 1.314075 2.128915 5 6 0 -3.304693 2.933683 -0.751947 6 1 0 -3.929717 3.423851 -0.046124 7 6 0 -1.949871 2.914505 -0.770732 8 1 0 -1.294392 3.424402 -0.106978 9 6 0 -1.181342 0.973425 0.102353 10 1 0 -0.127827 1.179967 0.068872 11 6 0 -3.904921 0.842273 0.066886 12 1 0 -4.972134 0.953052 0.008249 13 6 0 -1.711983 0.018971 -0.955355 14 1 0 -1.285694 0.232082 -1.925027 15 1 0 -1.352873 -0.962933 -0.666378 16 6 0 -3.272756 -0.017481 -1.014425 17 1 0 -3.633536 0.237149 -1.995091 18 1 0 -3.607845 -1.031097 -0.822881 19 6 0 -1.509569 2.655404 -2.173596 20 6 0 -3.795774 2.705774 -2.138391 21 8 0 -0.420505 2.587102 -2.644244 22 8 0 -4.899243 2.671861 -2.581332 23 8 0 -2.665470 2.497145 -2.931525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072968 0.000000 3 C 1.408537 2.151176 0.000000 4 H 2.157556 2.478232 1.072553 0.000000 5 C 3.088522 3.802964 2.760563 3.347962 0.000000 6 H 3.374799 3.918544 2.793392 3.031506 1.062594 7 C 2.736193 3.331212 3.062315 3.813294 1.355088 8 H 2.762585 3.009954 3.385107 3.991475 2.167510 9 C 1.369191 2.123438 2.392300 3.360130 3.013480 10 H 2.120930 2.447870 3.366851 4.247424 3.720449 11 C 2.385839 3.348600 1.363323 2.116318 2.324813 12 H 3.358568 4.230747 2.110595 2.430989 2.698362 13 C 2.490000 3.448769 2.896849 3.964553 3.327709 14 H 3.372266 4.266706 3.840457 4.912096 3.570872 15 H 2.885999 3.718706 3.379483 4.379875 4.358961 16 C 2.915336 3.986109 2.508341 3.460518 2.962987 17 H 3.820789 4.889554 3.371384 4.267288 2.987447 18 H 3.466103 4.483345 2.957229 3.777135 3.976986 19 C 3.802511 4.503884 4.183028 5.073540 2.306728 20 C 4.238713 5.098054 3.818338 4.488726 1.488398 21 O 4.437303 5.030034 5.075881 6.007938 3.466908 22 O 5.153374 6.041052 4.476855 5.015217 2.440859 23 O 4.506875 5.361559 4.477298 5.327925 2.312948 6 7 8 9 10 6 H 0.000000 7 C 2.168935 0.000000 8 H 2.636027 1.063116 0.000000 9 C 3.685133 2.262897 2.462496 0.000000 10 H 4.416176 2.652056 2.535603 1.074092 0.000000 11 C 2.584169 2.969506 3.675932 2.726966 3.792160 12 H 2.682245 3.686215 4.432452 3.792015 4.849997 13 C 4.163923 2.911149 3.534272 1.520298 2.215062 14 H 4.550662 2.994816 3.673729 2.161192 2.492945 15 H 5.125302 3.924515 4.423240 2.090419 2.575528 16 C 3.634828 3.225826 4.072339 2.569650 3.535250 17 H 3.747168 3.391462 4.381226 3.309777 4.175983 18 H 4.533599 4.280114 5.071100 3.280562 4.218359 19 C 3.312667 1.492993 2.215529 2.848988 3.019071 20 C 2.216113 2.306820 3.301511 3.854507 4.544659 21 O 4.445779 2.440533 2.811133 3.275152 3.070291 22 O 2.816514 3.469286 4.436631 4.889749 5.658245 23 O 3.283693 2.314151 3.273793 3.705236 4.144511 11 12 13 14 15 11 C 0.000000 12 H 1.074547 0.000000 13 C 2.555735 3.525567 0.000000 14 H 3.346700 4.224594 1.080464 0.000000 15 H 3.210825 4.150322 1.084714 1.736886 0.000000 16 C 1.519225 2.208095 1.562316 2.199975 2.168171 17 H 2.166004 2.513510 2.195682 2.348892 2.899500 18 H 2.095103 2.547334 2.171287 2.864042 2.261425 19 C 3.747654 4.432584 2.911333 2.446302 3.922833 20 C 2.889255 3.010635 3.600093 3.530606 4.646935 21 O 4.747190 5.515720 3.334000 2.609970 4.169414 22 O 3.368846 3.108947 4.454240 4.409194 5.427294 23 O 3.642157 4.043166 3.309944 2.836782 4.338887 16 17 18 19 20 16 C 0.000000 17 H 1.075501 0.000000 18 H 1.084616 1.727190 0.000000 19 C 3.405410 3.223516 4.451683 0.000000 20 C 2.992151 2.478098 3.966118 2.287030 0.000000 21 O 4.192314 4.033268 5.154403 1.188376 3.415027 22 O 3.511869 2.805979 4.297878 3.414148 1.189534 23 O 3.219847 2.630902 4.216983 1.391261 1.396487 21 22 23 21 O 0.000000 22 O 4.479982 0.000000 23 O 2.265059 2.267797 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346799 0.493620 -0.724190 2 1 0 -2.950393 0.916498 -1.504003 3 6 0 -2.235480 -0.906064 -0.612530 4 1 0 -2.770554 -1.545660 -1.287053 5 6 0 0.467778 -0.709387 -1.136382 6 1 0 0.192919 -1.388484 -1.906047 7 6 0 0.351091 0.640524 -1.156120 8 1 0 0.006610 1.240325 -1.963454 9 6 0 -1.489276 1.284984 -0.007893 10 1 0 -1.445808 2.340808 -0.200302 11 6 0 -1.283846 -1.425142 0.214271 12 1 0 -1.079091 -2.479678 0.188165 13 6 0 -1.062537 0.837889 1.381101 14 1 0 -0.172185 1.357879 1.704038 15 1 0 -1.862508 1.148784 2.044422 16 6 0 -0.891568 -0.710759 1.496386 17 1 0 0.101215 -0.972320 1.816810 18 1 0 -1.563974 -1.082260 2.262055 19 6 0 1.351896 1.206070 -0.203454 20 6 0 1.555476 -1.071824 -0.187234 21 8 0 1.612686 2.333136 0.068479 22 8 0 2.009157 -2.129023 0.115248 23 8 0 2.008578 0.123967 0.373978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2017798 0.8871418 0.6795879 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.6267993216 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998920 0.040808 -0.015146 -0.016270 Ang= 5.33 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602513529 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0019 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 -0.000719808 -0.000488332 -0.002932513 2 1 -0.000453928 0.002093383 -0.000356423 3 6 0.004003151 -0.006156953 -0.002073180 4 1 0.001000637 0.003270324 -0.000373574 5 6 -0.007634005 -0.000250782 -0.005074470 6 1 -0.000600249 -0.001768140 0.001215166 7 6 0.012427146 0.006831732 -0.006655624 8 1 -0.000120689 -0.000410972 0.000244860 9 6 -0.003143334 -0.006008498 0.007351983 10 1 -0.000167666 0.000205477 -0.000609917 11 6 -0.007392463 -0.003100974 0.002987867 12 1 -0.000009685 0.000350488 -0.000500823 13 6 -0.000684418 0.000594163 -0.002319546 14 1 0.000255191 -0.000685638 0.000969824 15 1 -0.000041642 -0.000211795 -0.000895025 16 6 0.004690982 0.003407783 0.003469892 17 1 -0.001385138 0.001843979 -0.002159272 18 1 0.000634652 -0.000080020 0.000350644 19 6 -0.004378125 0.005852913 0.005781549 20 6 0.002001555 -0.001263894 0.004776312 21 8 0.004018079 -0.001286471 -0.002219869 22 8 -0.001260298 0.000595448 -0.001042948 23 8 -0.001039946 -0.003333219 0.000065090 ------------------------------------------------------------------- Cartesian Forces: Max 0.012427146 RMS 0.003427937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011156744 RMS 0.002423655 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 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30817 -0.00156 0.00658 0.00787 0.00975 Eigenvalues --- 0.01482 0.01570 0.02083 0.02174 0.02644 Eigenvalues --- 0.02940 0.03244 0.03562 0.03947 0.04401 Eigenvalues --- 0.04562 0.04690 0.04715 0.05388 0.05552 Eigenvalues --- 0.06082 0.06382 0.07160 0.07422 0.07846 Eigenvalues --- 0.08527 0.09490 0.10134 0.11133 0.12124 Eigenvalues --- 0.12736 0.13783 0.14015 0.14552 0.15659 Eigenvalues --- 0.17107 0.20315 0.22056 0.23358 0.24292 Eigenvalues --- 0.25861 0.28419 0.29124 0.29598 0.33477 Eigenvalues --- 0.36825 0.37751 0.38018 0.39290 0.39754 Eigenvalues --- 0.39948 0.40098 0.40490 0.40572 0.40670 Eigenvalues --- 0.40769 0.43558 0.45045 0.46554 0.63648 Eigenvalues --- 0.70704 0.80327 0.80381 Eigenvectors required to have negative eigenvalues: R8 D9 R7 D49 A22 1 0.59738 -0.24384 -0.24064 0.22369 -0.20821 D12 A10 D42 D8 D51 1 -0.19993 0.17845 -0.13749 0.13542 0.13271 RFO step: Lambda0=5.905997082D-04 Lambda=-4.44845932D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.956 Iteration 1 RMS(Cart)= 0.07638553 RMS(Int)= 0.00329691 Iteration 2 RMS(Cart)= 0.00456445 RMS(Int)= 0.00101158 Iteration 3 RMS(Cart)= 0.00001296 RMS(Int)= 0.00101154 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02762 0.00017 0.00000 -0.00036 -0.00036 2.02726 R2 2.66175 -0.00329 0.00000 -0.01697 -0.01637 2.64538 R3 2.58740 -0.00463 0.00000 -0.02166 -0.02110 2.56629 R4 2.02683 0.00000 0.00000 0.00130 0.00130 2.02814 R5 2.57631 -0.00089 0.00000 0.02007 0.02010 2.59640 R6 2.00801 0.00034 0.00000 0.00248 0.00248 2.01049 R7 2.56074 0.01057 0.00000 0.07579 0.07496 2.63570 R8 4.39326 0.00637 0.00000 -0.17939 -0.17939 4.21387 R9 2.81267 -0.00377 0.00000 0.00016 -0.00092 2.81174 R10 2.00900 -0.00012 0.00000 0.00463 0.00463 2.01363 R11 2.82135 -0.00404 0.00000 -0.05955 -0.05900 2.76235 R12 2.02974 -0.00011 0.00000 -0.00009 -0.00009 2.02965 R13 2.87295 -0.00082 0.00000 -0.00452 -0.00455 2.86839 R14 2.03060 0.00007 0.00000 -0.00154 -0.00154 2.02906 R15 2.87092 -0.00124 0.00000 -0.00968 -0.01010 2.86082 R16 2.04178 -0.00090 0.00000 -0.00418 -0.00418 2.03760 R17 2.04981 -0.00006 0.00000 -0.00031 -0.00031 2.04950 R18 2.95235 -0.00177 0.00000 0.00888 0.00827 2.96062 R19 2.03240 0.00287 0.00000 0.00630 0.00630 2.03870 R20 2.04963 -0.00006 0.00000 -0.00060 -0.00060 2.04903 R21 2.24570 0.00464 0.00000 0.01453 0.01453 2.26023 R22 2.62910 0.00149 0.00000 0.01468 0.01581 2.64492 R23 2.24789 0.00154 0.00000 0.00488 0.00488 2.25277 R24 2.63898 0.00015 0.00000 -0.00435 -0.00409 2.63489 A1 2.08715 -0.00033 0.00000 -0.00254 -0.00234 2.08482 A2 2.09989 0.00029 0.00000 0.00332 0.00352 2.10341 A3 2.07531 0.00005 0.00000 -0.00123 -0.00160 2.07371 A4 2.09821 -0.00136 0.00000 -0.02250 -0.02247 2.07574 A5 2.07327 0.00148 0.00000 0.01145 0.01001 2.08328 A6 2.09738 -0.00021 0.00000 0.00131 0.00112 2.09850 A7 2.21909 -0.00087 0.00000 0.01507 0.01155 2.23064 A8 1.59996 -0.00416 0.00000 0.01271 0.00873 1.60869 A9 2.08899 0.00121 0.00000 -0.04537 -0.04535 2.04364 A10 1.82377 0.01116 0.00000 0.11116 0.11017 1.93394 A11 1.89104 -0.00091 0.00000 0.00798 0.00996 1.90100 A12 1.67614 -0.00583 0.00000 -0.08735 -0.08714 1.58900 A13 2.21555 0.00025 0.00000 -0.03050 -0.02945 2.18609 A14 1.88634 -0.00097 0.00000 -0.02609 -0.02752 1.85882 A15 2.08066 0.00108 0.00000 0.03911 0.03856 2.11922 A16 2.09414 -0.00051 0.00000 0.00254 0.00309 2.09723 A17 2.07578 0.00226 0.00000 0.01828 0.01692 2.09270 A18 2.02794 -0.00105 0.00000 -0.01388 -0.01331 2.01463 A19 1.62719 0.00378 0.00000 -0.00810 -0.00658 1.62062 A20 2.08510 0.00091 0.00000 -0.00265 -0.00270 2.08240 A21 2.10948 -0.00223 0.00000 -0.04060 -0.04166 2.06782 A22 1.71576 -0.00362 0.00000 -0.03482 -0.03616 1.67960 A23 1.72235 -0.00030 0.00000 0.07578 0.07582 1.79818 A24 2.01836 0.00130 0.00000 0.02960 0.03007 2.04843 A25 1.94212 0.00107 0.00000 -0.00260 -0.00163 1.94049 A26 1.84149 0.00054 0.00000 -0.00044 0.00012 1.84161 A27 1.97104 -0.00229 0.00000 0.00462 0.00203 1.97307 A28 1.86191 -0.00072 0.00000 -0.00828 -0.00857 1.85333 A29 1.94424 0.00149 0.00000 0.01299 0.01373 1.95797 A30 1.89620 -0.00011 0.00000 -0.00819 -0.00754 1.88865 A31 1.95582 0.00234 0.00000 0.00090 -0.00235 1.95347 A32 1.95565 -0.00240 0.00000 0.01067 0.01133 1.96697 A33 1.84899 0.00040 0.00000 -0.01928 -0.01860 1.83039 A34 1.94343 0.00154 0.00000 0.01903 0.02015 1.96359 A35 1.90051 -0.00286 0.00000 -0.02555 -0.02524 1.87526 A36 1.85318 0.00075 0.00000 0.01127 0.01107 1.86425 A37 2.28151 0.00061 0.00000 0.00821 0.00683 2.28835 A38 1.86148 0.00019 0.00000 0.02861 0.02856 1.89004 A39 2.14017 -0.00079 0.00000 -0.03635 -0.03756 2.10261 A40 2.28802 0.00022 0.00000 -0.00972 -0.00937 2.27865 A41 1.85967 0.00035 0.00000 -0.01343 -0.01543 1.84424 A42 2.13541 -0.00056 0.00000 0.02385 0.02419 2.15960 A43 1.92417 0.00117 0.00000 0.00042 0.00107 1.92524 D1 -0.02715 -0.00073 0.00000 0.03778 0.03749 0.01034 D2 2.93371 -0.00135 0.00000 -0.02284 -0.02260 2.91111 D3 -2.95158 -0.00079 0.00000 0.03969 0.03916 -2.91242 D4 0.00928 -0.00142 0.00000 -0.02094 -0.02093 -0.01166 D5 0.04059 0.00012 0.00000 0.02359 0.02356 0.06415 D6 2.73401 0.00159 0.00000 0.03733 0.03736 2.77137 D7 2.96340 0.00011 0.00000 0.02092 0.02112 2.98452 D8 -0.62637 0.00158 0.00000 0.03466 0.03492 -0.59145 D9 -1.19689 -0.00279 0.00000 -0.01247 -0.01248 -1.20937 D10 -2.96709 -0.00096 0.00000 0.03318 0.03365 -2.93345 D11 0.58539 -0.00121 0.00000 0.06433 0.06382 0.64920 D12 1.76406 -0.00353 0.00000 -0.07560 -0.07585 1.68820 D13 -0.00615 -0.00170 0.00000 -0.02995 -0.02973 -0.03588 D14 -2.73685 -0.00195 0.00000 0.00121 0.00044 -2.73641 D15 -0.05295 0.00136 0.00000 0.01622 0.01731 -0.03564 D16 -2.71638 0.00031 0.00000 0.04354 0.04396 -2.67242 D17 -1.85953 -0.00209 0.00000 -0.10097 -0.10033 -1.95986 D18 1.76022 -0.00314 0.00000 -0.07365 -0.07368 1.68654 D19 2.65133 0.00028 0.00000 -0.05063 -0.05021 2.60112 D20 -0.01210 -0.00077 0.00000 -0.02332 -0.02356 -0.03566 D21 -1.18218 -0.00104 0.00000 -0.01665 -0.01773 -1.19992 D22 0.91936 0.00011 0.00000 -0.02627 -0.02656 0.89280 D23 2.97349 0.00048 0.00000 0.01444 0.01360 2.98708 D24 1.07208 -0.00068 0.00000 0.03148 0.03386 1.10594 D25 -3.10956 0.00047 0.00000 0.02186 0.02504 -3.08453 D26 -1.05544 0.00084 0.00000 0.06256 0.06519 -0.99024 D27 3.00503 -0.00113 0.00000 0.03570 0.03337 3.03840 D28 -1.17661 0.00002 0.00000 0.02609 0.02454 -1.15207 D29 0.87751 0.00039 0.00000 0.06679 0.06470 0.94222 D30 -0.36863 0.00152 0.00000 0.04907 0.04863 -0.31999 D31 2.78785 0.00051 0.00000 -0.00595 -0.00606 2.78179 D32 -3.11111 0.00305 0.00000 0.09366 0.09316 -3.01794 D33 0.04537 0.00205 0.00000 0.03864 0.03847 0.08384 D34 1.29635 -0.00653 0.00000 0.00568 0.00635 1.30270 D35 -1.83036 -0.00753 0.00000 -0.04934 -0.04834 -1.87870 D36 3.10926 0.00130 0.00000 0.07909 0.07940 -3.09453 D37 -0.02547 -0.00079 0.00000 -0.00036 -0.00012 -0.02559 D38 0.40262 0.00055 0.00000 0.12439 0.12561 0.52824 D39 -2.73212 -0.00153 0.00000 0.04495 0.04610 -2.68602 D40 2.82529 -0.00067 0.00000 -0.07973 -0.07984 2.74546 D41 -1.44514 -0.00069 0.00000 -0.09102 -0.09067 -1.53581 D42 0.62363 -0.00173 0.00000 -0.09873 -0.09866 0.52497 D43 -0.74784 0.00084 0.00000 -0.06275 -0.06298 -0.81082 D44 1.26491 0.00082 0.00000 -0.07404 -0.07381 1.19110 D45 -2.94950 -0.00022 0.00000 -0.08176 -0.08180 -3.03130 D46 -0.51786 0.00151 0.00000 -0.12176 -0.12102 -0.63888 D47 -2.71722 -0.00050 0.00000 -0.15647 -0.15564 -2.87286 D48 1.55252 -0.00041 0.00000 -0.16408 -0.16359 1.38892 D49 1.21130 0.00527 0.00000 -0.09385 -0.09468 1.11662 D50 -0.98806 0.00325 0.00000 -0.12856 -0.12930 -1.11735 D51 -3.00151 0.00334 0.00000 -0.13617 -0.13725 -3.13876 D52 3.01975 0.00132 0.00000 -0.08530 -0.08454 2.93521 D53 0.82039 -0.00069 0.00000 -0.12001 -0.11915 0.70124 D54 -1.19306 -0.00060 0.00000 -0.12761 -0.12710 -1.32017 D55 -0.06784 0.00110 0.00000 0.14020 0.14056 0.07271 D56 2.13816 0.00095 0.00000 0.17020 0.17034 2.30849 D57 -2.10749 0.00102 0.00000 0.17940 0.17978 -1.92771 D58 -2.26837 0.00027 0.00000 0.12952 0.12984 -2.13853 D59 -0.06237 0.00012 0.00000 0.15953 0.15962 0.09725 D60 1.97517 0.00018 0.00000 0.16873 0.16907 2.14424 D61 1.96880 0.00035 0.00000 0.13711 0.13705 2.10585 D62 -2.10839 0.00020 0.00000 0.16712 0.16683 -1.94156 D63 -0.07085 0.00026 0.00000 0.17632 0.17628 0.10543 D64 0.05530 0.00218 0.00000 0.02636 0.02620 0.08149 D65 -3.08013 0.00030 0.00000 -0.04531 -0.04347 -3.12360 D66 -0.06239 -0.00266 0.00000 -0.03864 -0.03805 -0.10044 D67 3.09248 -0.00356 0.00000 -0.08741 -0.08770 3.00478 Item Value Threshold Converged? Maximum Force 0.011157 0.000450 NO RMS Force 0.002424 0.000300 NO Maximum Displacement 0.315052 0.001800 NO RMS Displacement 0.075576 0.001200 NO Predicted change in Energy=-3.249785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.899440 1.064808 1.284297 2 1 0 -1.422370 1.394093 2.186978 3 6 0 -3.297314 1.046718 1.211686 4 1 0 -3.865618 1.373356 2.061503 5 6 0 -3.263426 2.909270 -0.710560 6 1 0 -3.908202 3.399076 -0.020455 7 6 0 -1.872879 2.987742 -0.785117 8 1 0 -1.256477 3.591120 -0.159486 9 6 0 -1.182618 0.914719 0.140677 10 1 0 -0.119628 1.068322 0.145970 11 6 0 -3.906522 0.892299 -0.010108 12 1 0 -4.961911 1.069580 -0.097417 13 6 0 -1.706594 0.021523 -0.969113 14 1 0 -1.277762 0.290705 -1.921099 15 1 0 -1.336595 -0.972096 -0.740928 16 6 0 -3.271273 -0.038575 -1.020933 17 1 0 -3.657191 0.103978 -2.018243 18 1 0 -3.568881 -1.033379 -0.708680 19 6 0 -1.515976 2.720813 -2.177292 20 6 0 -3.805000 2.639797 -2.069957 21 8 0 -0.450286 2.637307 -2.713854 22 8 0 -4.929481 2.611611 -2.464779 23 8 0 -2.691755 2.457562 -2.889475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072780 0.000000 3 C 1.399876 2.141793 0.000000 4 H 2.136611 2.446555 1.073243 0.000000 5 C 3.040058 3.752463 2.676804 3.225834 0.000000 6 H 3.344594 3.882277 2.724875 2.905151 1.063904 7 C 2.825041 3.402355 3.127909 3.831514 1.394754 8 H 2.979960 3.218748 3.538236 4.081530 2.190079 9 C 1.358024 2.115332 2.374116 3.331428 3.005429 10 H 2.112707 2.443149 3.351702 4.218383 3.742486 11 C 2.394498 3.354101 1.373958 2.127125 2.229883 12 H 3.359744 4.225176 2.117818 2.440302 2.577839 13 C 2.490681 3.453352 2.887439 3.958974 3.290845 14 H 3.355635 4.256133 3.803221 4.871370 3.502164 15 H 2.926997 3.765480 3.425307 4.444178 4.333429 16 C 2.900598 3.970097 2.482564 3.442122 2.964150 17 H 3.862597 4.933833 3.383890 4.277744 3.120056 18 H 3.340865 4.345683 2.844004 3.681622 3.954464 19 C 3.856423 4.562433 4.178628 5.030292 2.289192 20 C 4.166865 5.034897 3.683045 4.321632 1.487910 21 O 4.534095 5.148658 5.103470 6.005506 3.464233 22 O 5.062541 5.951556 4.316163 4.811685 2.437545 23 O 4.470783 5.339726 4.379121 5.202465 2.297502 6 7 8 9 10 6 H 0.000000 7 C 2.212791 0.000000 8 H 2.662303 1.065566 0.000000 9 C 3.691450 2.372968 2.694192 0.000000 10 H 4.451225 2.761337 2.783924 1.074043 0.000000 11 C 2.506798 3.021129 3.785325 2.728166 3.794194 12 H 2.557885 3.700594 4.482438 3.789950 4.848395 13 C 4.141847 2.976569 3.687834 1.517888 2.204010 14 H 4.493732 2.986407 3.741186 2.156238 2.493740 15 H 5.122440 3.996232 4.600808 2.088303 2.535923 16 C 3.636492 3.342112 4.239832 2.573050 3.538326 17 H 3.861584 3.608388 4.623696 3.382565 4.257714 18 H 4.498383 4.364823 5.199501 3.195426 4.128550 19 C 3.291615 1.461773 2.212761 2.957377 3.174596 20 C 2.188061 2.346267 3.324136 3.839229 4.578409 21 O 4.448806 2.422107 2.843325 3.413497 3.278665 22 O 2.763663 3.507928 4.445759 4.868966 5.686162 23 O 3.255375 2.319476 3.286003 3.720171 4.214231 11 12 13 14 15 11 C 0.000000 12 H 1.073730 0.000000 13 C 2.552964 3.529216 0.000000 14 H 3.305175 4.183947 1.078254 0.000000 15 H 3.258004 4.210162 1.084549 1.729431 0.000000 16 C 1.513881 2.222419 1.566690 2.211970 2.166297 17 H 2.171687 2.514807 2.216371 2.388720 2.859132 18 H 2.076112 2.595498 2.156098 2.910735 2.233360 19 C 3.708754 4.350507 2.963477 2.455159 3.966472 20 C 2.703152 2.773975 3.531363 3.453596 4.572211 21 O 4.722379 5.445940 3.385964 2.611459 4.207823 22 O 3.166685 2.825477 4.396883 4.360877 5.359427 23 O 3.495205 3.856901 3.254630 2.762679 4.267935 16 17 18 19 20 16 C 0.000000 17 H 1.078834 0.000000 18 H 1.084300 1.736760 0.000000 19 C 3.468783 3.384955 4.523848 0.000000 20 C 2.925575 2.540649 3.924417 2.292971 0.000000 21 O 4.240789 4.145584 5.217307 1.196064 3.415950 22 O 3.443521 2.847164 4.268615 3.427330 1.192115 23 O 3.171433 2.688953 4.208549 1.399629 1.394322 21 22 23 21 O 0.000000 22 O 4.486188 0.000000 23 O 2.255511 2.282875 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332917 0.561462 -0.717989 2 1 0 -2.932575 0.989508 -1.497759 3 6 0 -2.209184 -0.830164 -0.630132 4 1 0 -2.711570 -1.442806 -1.354100 5 6 0 0.413453 -0.671329 -1.141823 6 1 0 0.137704 -1.349858 -1.913478 7 6 0 0.446118 0.721839 -1.199757 8 1 0 0.220527 1.307053 -2.061187 9 6 0 -1.496219 1.340545 0.014947 10 1 0 -1.472184 2.402825 -0.141748 11 6 0 -1.240334 -1.370546 0.180471 12 1 0 -1.015459 -2.417719 0.104606 13 6 0 -1.029000 0.872496 1.381190 14 1 0 -0.108466 1.356855 1.665172 15 1 0 -1.781817 1.220337 2.080133 16 6 0 -0.936895 -0.687204 1.496830 17 1 0 -0.005143 -1.014791 1.930889 18 1 0 -1.725818 -1.010643 2.166677 19 6 0 1.445558 1.154649 -0.224782 20 6 0 1.430963 -1.137398 -0.161350 21 8 0 1.792927 2.248239 0.112801 22 8 0 1.804292 -2.237927 0.104356 23 8 0 1.958474 0.018830 0.412238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1900100 0.8991848 0.6874816 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.3936694072 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.86D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 -0.006047 0.004639 0.023650 Ang= -2.85 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.598839981 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003183903 -0.000336908 0.005205396 2 1 -0.000211402 0.000954561 -0.000278143 3 6 -0.000733814 0.001512407 -0.000416270 4 1 -0.000724277 0.001182662 -0.000713801 5 6 0.009640000 0.002146254 -0.003854935 6 1 0.003111065 0.000184860 0.003138298 7 6 -0.036393814 0.000124523 0.005232531 8 1 0.002639704 -0.006893074 0.001566303 9 6 0.006596347 -0.002983993 -0.004813451 10 1 -0.000468945 0.002084877 -0.000621182 11 6 -0.000233159 0.002785456 0.010084474 12 1 -0.000367032 -0.002184341 -0.001253264 13 6 -0.001282427 0.001952472 -0.002843837 14 1 -0.000126246 0.000672274 -0.000815423 15 1 -0.000140122 -0.000414795 -0.000388968 16 6 0.005486926 -0.000491054 0.002230529 17 1 0.001307816 0.002196260 -0.000550186 18 1 -0.001315741 -0.000530841 -0.002030969 19 6 0.014861402 -0.011024293 -0.012316234 20 6 0.009081376 0.010510720 0.000548073 21 8 -0.003994193 0.004570070 0.002658000 22 8 0.003179945 -0.004241506 -0.000829516 23 8 -0.006729507 -0.001776591 0.001062573 ------------------------------------------------------------------- Cartesian Forces: Max 0.036393814 RMS 0.006201977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024006479 RMS 0.003879602 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30899 -0.00887 0.00661 0.00870 0.01207 Eigenvalues --- 0.01469 0.01585 0.02106 0.02260 0.02621 Eigenvalues --- 0.02964 0.03333 0.03553 0.03920 0.04397 Eigenvalues --- 0.04568 0.04716 0.04933 0.05399 0.05636 Eigenvalues --- 0.06181 0.06503 0.07174 0.07741 0.07905 Eigenvalues --- 0.08563 0.09518 0.10118 0.11605 0.12150 Eigenvalues --- 0.12867 0.13760 0.13904 0.14811 0.15720 Eigenvalues --- 0.17256 0.20443 0.22057 0.23523 0.24264 Eigenvalues --- 0.25788 0.28421 0.29270 0.30271 0.33503 Eigenvalues --- 0.36825 0.37796 0.38023 0.39482 0.39758 Eigenvalues --- 0.39957 0.40101 0.40520 0.40599 0.40667 Eigenvalues --- 0.40801 0.43566 0.45188 0.46705 0.63599 Eigenvalues --- 0.70653 0.80309 0.80371 Eigenvectors required to have negative eigenvalues: R8 R7 D9 D49 A22 1 0.60412 -0.24279 -0.24176 0.22760 -0.20813 D12 A10 D51 D8 R2 1 -0.19630 0.17224 0.13788 0.13356 0.13244 RFO step: Lambda0=2.169315037D-04 Lambda=-1.33668656D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.978 Iteration 1 RMS(Cart)= 0.08929879 RMS(Int)= 0.00418955 Iteration 2 RMS(Cart)= 0.00476575 RMS(Int)= 0.00115301 Iteration 3 RMS(Cart)= 0.00001103 RMS(Int)= 0.00115299 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00115299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02726 -0.00004 0.00000 0.00063 0.00063 2.02789 R2 2.64538 0.00207 0.00000 0.00214 0.00251 2.64789 R3 2.56629 0.00793 0.00000 0.01006 0.01021 2.57650 R4 2.02814 0.00018 0.00000 0.00059 0.00059 2.02872 R5 2.59640 -0.00125 0.00000 -0.01317 -0.01297 2.58343 R6 2.01049 0.00024 0.00000 0.00482 0.00482 2.01530 R7 2.63570 -0.02401 0.00000 -0.08606 -0.08622 2.54949 R8 4.21387 -0.00624 0.00000 -0.13675 -0.13675 4.07712 R9 2.81174 -0.00097 0.00000 0.02549 0.02498 2.83672 R10 2.01363 -0.00146 0.00000 -0.00632 -0.00632 2.00731 R11 2.76235 0.00997 0.00000 0.07427 0.07468 2.83703 R12 2.02965 -0.00017 0.00000 0.00013 0.00013 2.02978 R13 2.86839 0.00039 0.00000 -0.02406 -0.02427 2.84412 R14 2.02906 0.00010 0.00000 -0.00059 -0.00059 2.02847 R15 2.86082 0.00262 0.00000 0.02769 0.02762 2.88844 R16 2.03760 0.00084 0.00000 0.00045 0.00045 2.03806 R17 2.04950 0.00025 0.00000 0.00189 0.00189 2.05139 R18 2.96062 -0.00098 0.00000 -0.01335 -0.01372 2.94689 R19 2.03870 0.00033 0.00000 0.00487 0.00487 2.04357 R20 2.04903 0.00026 0.00000 0.00030 0.00030 2.04933 R21 2.26023 -0.00507 0.00000 -0.01031 -0.01031 2.24992 R22 2.64492 -0.00129 0.00000 0.00403 0.00445 2.64937 R23 2.25277 -0.00262 0.00000 0.00748 0.00748 2.26025 R24 2.63489 -0.00340 0.00000 -0.01476 -0.01491 2.61998 A1 2.08482 -0.00013 0.00000 -0.01034 -0.01028 2.07453 A2 2.10341 -0.00022 0.00000 -0.00768 -0.00800 2.09541 A3 2.07371 -0.00005 0.00000 0.00952 0.00912 2.08282 A4 2.07574 0.00110 0.00000 0.00609 0.00596 2.08170 A5 2.08328 -0.00120 0.00000 -0.01265 -0.01302 2.07026 A6 2.09850 -0.00011 0.00000 -0.00245 -0.00260 2.09589 A7 2.23064 0.00140 0.00000 -0.03063 -0.02920 2.20144 A8 1.60869 0.00416 0.00000 0.05448 0.05155 1.66024 A9 2.04364 0.00254 0.00000 0.07651 0.07424 2.11788 A10 1.93394 -0.01387 0.00000 -0.06785 -0.06813 1.86580 A11 1.90100 -0.00268 0.00000 -0.05498 -0.05389 1.84711 A12 1.58900 0.00872 0.00000 0.05094 0.04739 1.63638 A13 2.18609 -0.00111 0.00000 0.02683 0.02658 2.21268 A14 1.85882 0.00746 0.00000 0.06322 0.06224 1.92106 A15 2.11922 -0.00479 0.00000 -0.04752 -0.05059 2.06863 A16 2.09723 0.00011 0.00000 -0.01399 -0.01467 2.08256 A17 2.09270 0.00023 0.00000 0.03284 0.03104 2.12375 A18 2.01463 0.00052 0.00000 0.00710 0.00725 2.02189 A19 1.62062 0.00122 0.00000 0.02984 0.03030 1.65092 A20 2.08240 -0.00009 0.00000 0.02919 0.02932 2.11172 A21 2.06782 0.00176 0.00000 -0.01934 -0.02018 2.04764 A22 1.67960 0.00526 0.00000 -0.01045 -0.01099 1.66860 A23 1.79818 -0.00924 0.00000 -0.00211 -0.00212 1.79605 A24 2.04843 -0.00046 0.00000 -0.01622 -0.01573 2.03270 A25 1.94049 -0.00025 0.00000 -0.00782 -0.00726 1.93323 A26 1.84161 0.00126 0.00000 0.03810 0.03908 1.88069 A27 1.97307 -0.00092 0.00000 -0.01954 -0.02212 1.95096 A28 1.85333 0.00001 0.00000 -0.01654 -0.01682 1.83651 A29 1.95797 0.00043 0.00000 0.00080 0.00092 1.95889 A30 1.88865 -0.00043 0.00000 0.00817 0.00931 1.89797 A31 1.95347 0.00176 0.00000 0.01637 0.01367 1.96715 A32 1.96697 -0.00067 0.00000 -0.00640 -0.00533 1.96164 A33 1.83039 0.00002 0.00000 -0.01466 -0.01411 1.81628 A34 1.96359 -0.00234 0.00000 -0.00004 0.00056 1.96414 A35 1.87526 0.00127 0.00000 -0.00323 -0.00218 1.87309 A36 1.86425 0.00017 0.00000 0.00645 0.00599 1.87024 A37 2.28835 0.00179 0.00000 0.00199 0.00067 2.28902 A38 1.89004 -0.00652 0.00000 -0.04681 -0.04628 1.84376 A39 2.10261 0.00486 0.00000 0.04912 0.04780 2.15040 A40 2.27865 0.00040 0.00000 0.03688 0.03545 2.31410 A41 1.84424 0.00520 0.00000 0.05120 0.04927 1.89351 A42 2.15960 -0.00544 0.00000 -0.08453 -0.08553 2.07406 A43 1.92524 -0.00332 0.00000 -0.01727 -0.01688 1.90836 D1 0.01034 0.00069 0.00000 0.01588 0.01621 0.02655 D2 2.91111 -0.00031 0.00000 -0.02599 -0.02503 2.88608 D3 -2.91242 0.00281 0.00000 0.05996 0.05958 -2.85285 D4 -0.01166 0.00180 0.00000 0.01809 0.01834 0.00668 D5 0.06415 -0.00013 0.00000 0.00352 0.00420 0.06835 D6 2.77137 0.00224 0.00000 0.07327 0.07382 2.84519 D7 2.98452 -0.00226 0.00000 -0.04136 -0.03996 2.94456 D8 -0.59145 0.00011 0.00000 0.02839 0.02967 -0.56178 D9 -1.20937 0.00669 0.00000 -0.01351 -0.01394 -1.22330 D10 -2.93345 -0.00008 0.00000 -0.02263 -0.02389 -2.95734 D11 0.64920 -0.00293 0.00000 -0.00275 -0.00363 0.64558 D12 1.68820 0.00584 0.00000 -0.05476 -0.05433 1.63387 D13 -0.03588 -0.00093 0.00000 -0.06387 -0.06429 -0.10017 D14 -2.73641 -0.00378 0.00000 -0.04400 -0.04403 -2.78044 D15 -0.03564 -0.00090 0.00000 0.06061 0.06158 0.02594 D16 -2.67242 -0.00291 0.00000 -0.00935 -0.01041 -2.68283 D17 -1.95986 0.00555 0.00000 0.06883 0.07080 -1.88906 D18 1.68654 0.00354 0.00000 -0.00113 -0.00120 1.68535 D19 2.60112 0.00237 0.00000 0.06203 0.06418 2.66530 D20 -0.03566 0.00036 0.00000 -0.00793 -0.00782 -0.04348 D21 -1.19992 0.00164 0.00000 0.05655 0.05730 -1.14262 D22 0.89280 0.00237 0.00000 0.08948 0.09038 0.98318 D23 2.98708 0.00121 0.00000 0.06830 0.06970 3.05678 D24 1.10594 0.00003 0.00000 0.02462 0.02458 1.13053 D25 -3.08453 0.00076 0.00000 0.05755 0.05767 -3.02686 D26 -0.99024 -0.00039 0.00000 0.03638 0.03698 -0.95326 D27 3.03840 -0.00153 0.00000 -0.02490 -0.02641 3.01200 D28 -1.15207 -0.00080 0.00000 0.00803 0.00668 -1.14539 D29 0.94222 -0.00195 0.00000 -0.01315 -0.01401 0.92821 D30 -0.31999 -0.00271 0.00000 -0.09540 -0.09795 -0.41795 D31 2.78179 0.00183 0.00000 0.00378 0.00346 2.78524 D32 -3.01794 -0.00542 0.00000 -0.06673 -0.06896 -3.08690 D33 0.08384 -0.00087 0.00000 0.03245 0.03245 0.11629 D34 1.30270 0.00655 0.00000 -0.00459 -0.00452 1.29819 D35 -1.87870 0.01110 0.00000 0.09460 0.09689 -1.78181 D36 -3.09453 -0.00166 0.00000 -0.08947 -0.09015 3.09851 D37 -0.02559 0.00064 0.00000 -0.01662 -0.01573 -0.04132 D38 0.52824 -0.00468 0.00000 -0.18063 -0.17897 0.34927 D39 -2.68602 -0.00238 0.00000 -0.10778 -0.10455 -2.79057 D40 2.74546 -0.00200 0.00000 -0.14046 -0.14077 2.60469 D41 -1.53581 -0.00140 0.00000 -0.14259 -0.14251 -1.67832 D42 0.52497 -0.00163 0.00000 -0.11923 -0.11888 0.40610 D43 -0.81082 0.00018 0.00000 -0.07934 -0.07895 -0.88977 D44 1.19110 0.00077 0.00000 -0.08147 -0.08069 1.11041 D45 -3.03130 0.00055 0.00000 -0.05811 -0.05706 -3.08835 D46 -0.63888 0.00033 0.00000 -0.09288 -0.09332 -0.73220 D47 -2.87286 0.00262 0.00000 -0.10130 -0.10120 -2.97406 D48 1.38892 0.00273 0.00000 -0.09712 -0.09746 1.29146 D49 1.11662 -0.00313 0.00000 -0.06524 -0.06564 1.05098 D50 -1.11735 -0.00085 0.00000 -0.07366 -0.07352 -1.19088 D51 -3.13876 -0.00074 0.00000 -0.06948 -0.06978 3.07465 D52 2.93521 -0.00254 0.00000 -0.08488 -0.08548 2.84973 D53 0.70124 -0.00026 0.00000 -0.09330 -0.09336 0.60787 D54 -1.32017 -0.00014 0.00000 -0.08912 -0.08962 -1.40979 D55 0.07271 0.00014 0.00000 0.13813 0.13771 0.21042 D56 2.30849 -0.00125 0.00000 0.14313 0.14249 2.45098 D57 -1.92771 -0.00156 0.00000 0.14895 0.14875 -1.77896 D58 -2.13853 0.00088 0.00000 0.16427 0.16450 -1.97403 D59 0.09725 -0.00051 0.00000 0.16927 0.16928 0.26653 D60 2.14424 -0.00083 0.00000 0.17509 0.17554 2.31978 D61 2.10585 0.00089 0.00000 0.17896 0.17877 2.28461 D62 -1.94156 -0.00050 0.00000 0.18396 0.18355 -1.75801 D63 0.10543 -0.00082 0.00000 0.18978 0.18981 0.29524 D64 0.08149 -0.00162 0.00000 0.03657 0.03451 0.11600 D65 -3.12360 0.00030 0.00000 0.09850 0.09959 -3.02401 D66 -0.10044 0.00132 0.00000 -0.04508 -0.04508 -0.14552 D67 3.00478 0.00562 0.00000 0.04872 0.04305 3.04784 Item Value Threshold Converged? Maximum Force 0.024006 0.000450 NO RMS Force 0.003880 0.000300 NO Maximum Displacement 0.458218 0.001800 NO RMS Displacement 0.089716 0.001200 NO Predicted change in Energy=-1.062188D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.909375 1.054828 1.297667 2 1 0 -1.431689 1.387885 2.199031 3 6 0 -3.308951 1.064032 1.230744 4 1 0 -3.872239 1.425834 2.069983 5 6 0 -3.299987 2.886361 -0.686289 6 1 0 -3.882808 3.426311 0.025115 7 6 0 -1.953246 2.873052 -0.765431 8 1 0 -1.273435 3.376513 -0.123013 9 6 0 -1.186493 0.927122 0.148726 10 1 0 -0.126899 1.101615 0.171797 11 6 0 -3.906862 0.935847 0.008035 12 1 0 -4.960037 1.104619 -0.112656 13 6 0 -1.694177 0.125632 -1.019621 14 1 0 -1.330801 0.533183 -1.949678 15 1 0 -1.259404 -0.866887 -0.954114 16 6 0 -3.247951 -0.005576 -0.999863 17 1 0 -3.683441 0.076783 -1.986277 18 1 0 -3.483557 -0.996622 -0.627883 19 6 0 -1.522797 2.574552 -2.172373 20 6 0 -3.794690 2.651573 -2.083977 21 8 0 -0.440198 2.512192 -2.663943 22 8 0 -4.891594 2.620459 -2.559820 23 8 0 -2.706572 2.361037 -2.892545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073111 0.000000 3 C 1.401205 2.136954 0.000000 4 H 2.141717 2.444254 1.073553 0.000000 5 C 3.037169 3.749805 2.644992 3.171379 0.000000 6 H 3.337328 3.858636 2.713525 2.860683 1.066453 7 C 2.750315 3.356453 3.015826 3.717061 1.349130 8 H 2.795169 3.061302 3.365049 3.920224 2.159732 9 C 1.363427 2.115697 2.386281 3.339637 3.000454 10 H 2.108790 2.427778 3.353840 4.211390 3.740337 11 C 2.380601 3.336358 1.367094 2.119649 2.157519 12 H 3.361254 4.227691 2.128956 2.459754 2.501884 13 C 2.505901 3.467261 2.924420 3.997516 3.211130 14 H 3.339478 4.237036 3.782852 4.838740 3.318327 15 H 3.030837 3.880207 3.564085 4.607455 4.280489 16 C 2.862672 3.933633 2.474549 3.444216 2.909353 17 H 3.858520 4.930130 3.385872 4.278882 3.119412 18 H 3.224009 4.229359 2.780517 3.646621 3.887758 19 C 3.807910 4.530524 4.129555 4.983675 2.337536 20 C 4.188022 5.052211 3.707237 4.331724 1.501129 21 O 4.469535 5.088776 5.049307 5.947195 3.497072 22 O 5.121039 6.011393 4.392676 4.888894 2.472657 23 O 4.460894 5.338211 4.364241 5.182669 2.344285 6 7 8 9 10 6 H 0.000000 7 C 2.157375 0.000000 8 H 2.614048 1.062223 0.000000 9 C 3.678497 2.282594 2.465951 0.000000 10 H 4.419568 2.711444 2.564492 1.074113 0.000000 11 C 2.490639 2.857906 3.592904 2.724019 3.787139 12 H 2.563134 3.548839 4.330432 3.786748 4.841503 13 C 4.095859 2.771289 3.398405 1.505046 2.197357 14 H 4.333906 2.695341 3.380018 2.139933 2.504626 15 H 5.125690 3.808433 4.324046 2.107141 2.534807 16 C 3.637510 3.165078 4.013242 2.537478 3.512781 17 H 3.912133 3.507586 4.490891 3.393533 4.284456 18 H 4.488668 4.163549 4.925834 3.095225 4.038470 19 C 3.335281 1.501291 2.214769 2.866117 3.100517 20 C 2.248612 2.275639 3.275309 3.842055 4.576416 21 O 4.462982 2.454360 2.810278 3.313685 3.182657 22 O 2.889452 3.452177 4.427270 4.891972 5.698328 23 O 3.321307 2.313930 3.279540 3.689998 4.198934 11 12 13 14 15 11 C 0.000000 12 H 1.073419 0.000000 13 C 2.570700 3.528009 0.000000 14 H 3.260502 4.107621 1.078493 0.000000 15 H 3.344341 4.276632 1.085548 1.719431 0.000000 16 C 1.528496 2.225064 1.559430 2.206326 2.167549 17 H 2.182931 2.489297 2.212235 2.396781 2.798541 18 H 2.077983 2.619287 2.148207 2.953270 2.251692 19 C 3.622610 4.268226 2.712087 2.062436 3.660196 20 C 2.707917 2.763550 3.453315 3.252132 4.481499 21 O 4.652106 5.377664 3.157835 2.284693 3.874634 22 O 3.225135 2.879421 4.338185 4.172319 5.285138 23 O 3.447496 3.792687 3.087041 2.474428 4.033771 16 17 18 19 20 16 C 0.000000 17 H 1.081410 0.000000 18 H 1.084459 1.742810 0.000000 19 C 3.317830 3.307849 4.356984 0.000000 20 C 2.921416 2.579043 3.940348 2.274916 0.000000 21 O 4.122110 4.112064 5.071425 1.190609 3.407110 22 O 3.468586 2.873825 4.335692 3.391315 1.196074 23 O 3.078342 2.644505 4.123866 1.401985 1.386432 21 22 23 21 O 0.000000 22 O 4.453929 0.000000 23 O 2.282883 2.225382 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397992 0.410680 -0.628167 2 1 0 -3.054887 0.774174 -1.394932 3 6 0 -2.193688 -0.970627 -0.511428 4 1 0 -2.677049 -1.633156 -1.204198 5 6 0 0.365565 -0.741050 -1.138722 6 1 0 0.083244 -1.408583 -1.921036 7 6 0 0.290165 0.605457 -1.175988 8 1 0 -0.079345 1.199845 -1.975039 9 6 0 -1.547414 1.267638 0.005136 10 1 0 -1.587565 2.315673 -0.226663 11 6 0 -1.145766 -1.415887 0.245243 12 1 0 -0.850572 -2.447772 0.227855 13 6 0 -0.892297 0.909309 1.311882 14 1 0 0.074416 1.379865 1.396677 15 1 0 -1.489403 1.338778 2.110277 16 6 0 -0.817119 -0.634707 1.517269 17 1 0 0.116479 -0.948473 1.963804 18 1 0 -1.608914 -0.907694 2.206173 19 6 0 1.306826 1.204247 -0.247697 20 6 0 1.500117 -1.062124 -0.209694 21 8 0 1.588333 2.338592 -0.020616 22 8 0 2.005109 -2.093402 0.125031 23 8 0 1.939458 0.117276 0.371844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208288 0.9238890 0.6993473 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2967258699 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999147 0.021157 -0.021142 -0.028457 Ang= 4.73 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.593779605 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008796931 -0.000454866 0.005251313 2 1 0.000590647 -0.001185191 0.000075137 3 6 0.004802569 0.003544701 0.007138185 4 1 0.000229330 -0.001239550 0.000643873 5 6 -0.018579708 -0.004217917 -0.018428411 6 1 -0.001088156 -0.001312187 -0.003739936 7 6 0.042372305 0.004251137 -0.005428464 8 1 0.000264817 0.001946943 0.000332565 9 6 0.003072045 0.003224657 -0.002998398 10 1 0.000023609 0.001543214 -0.001101600 11 6 -0.002172032 -0.003560107 -0.005532878 12 1 -0.000793625 -0.002566396 0.001584233 13 6 -0.002700340 -0.008564081 -0.006537695 14 1 -0.000183089 -0.010357949 0.004179993 15 1 -0.001825036 -0.000742557 0.001975204 16 6 -0.000645951 -0.000967965 0.003823227 17 1 0.002147546 0.001876540 0.001095943 18 1 -0.001404871 -0.000737048 -0.002479342 19 6 -0.009713977 0.016850204 0.010211779 20 6 -0.022005685 -0.006841450 -0.011170005 21 8 -0.001592452 0.000928636 -0.001391521 22 8 0.001502323 0.004906115 0.013581538 23 8 0.016496663 0.003675116 0.008915260 ------------------------------------------------------------------- Cartesian Forces: Max 0.042372305 RMS 0.008393972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032079008 RMS 0.008054549 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.31110 -0.02046 0.00688 0.00855 0.01313 Eigenvalues --- 0.01487 0.01584 0.02091 0.02242 0.02716 Eigenvalues --- 0.02979 0.03375 0.03539 0.04005 0.04376 Eigenvalues --- 0.04582 0.04718 0.04991 0.05349 0.05599 Eigenvalues --- 0.06224 0.06409 0.07144 0.07595 0.08088 Eigenvalues --- 0.08648 0.09674 0.10012 0.11938 0.12093 Eigenvalues --- 0.13057 0.13655 0.13964 0.15514 0.16402 Eigenvalues --- 0.17396 0.20593 0.22003 0.23802 0.24251 Eigenvalues --- 0.25706 0.28216 0.29362 0.31650 0.33643 Eigenvalues --- 0.37507 0.37980 0.38053 0.39727 0.39908 Eigenvalues --- 0.40084 0.40306 0.40549 0.40650 0.40700 Eigenvalues --- 0.42754 0.43771 0.45332 0.47196 0.63691 Eigenvalues --- 0.70468 0.80307 0.80429 Eigenvectors required to have negative eigenvalues: R8 R7 D9 D49 A22 1 0.57685 -0.24744 -0.24127 0.21568 -0.20899 D12 A10 D42 D8 D38 1 -0.20223 0.16661 -0.14288 0.13870 -0.13748 RFO step: Lambda0=2.580581467D-03 Lambda=-3.06615327D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.10238952 RMS(Int)= 0.00463367 Iteration 2 RMS(Cart)= 0.00642703 RMS(Int)= 0.00052908 Iteration 3 RMS(Cart)= 0.00001542 RMS(Int)= 0.00052891 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02789 -0.00004 0.00000 0.00009 0.00009 2.02798 R2 2.64789 -0.00456 0.00000 -0.02970 -0.02976 2.61814 R3 2.57650 0.00803 0.00000 0.04055 0.04031 2.61681 R4 2.02872 -0.00003 0.00000 -0.00075 -0.00075 2.02797 R5 2.58343 0.00557 0.00000 0.02936 0.02954 2.61298 R6 2.01530 -0.00256 0.00000 -0.00198 -0.00198 2.01332 R7 2.54949 0.03208 0.00000 0.08345 0.08333 2.63281 R8 4.07712 0.02269 0.00000 -0.19002 -0.19002 3.88710 R9 2.83672 -0.00711 0.00000 0.00462 0.00477 2.84149 R10 2.00731 0.00129 0.00000 -0.00063 -0.00063 2.00668 R11 2.83703 -0.01635 0.00000 -0.06055 -0.06075 2.77627 R12 2.02978 0.00025 0.00000 -0.00008 -0.00008 2.02970 R13 2.84412 0.00695 0.00000 0.01662 0.01681 2.86093 R14 2.02847 0.00020 0.00000 0.00028 0.00028 2.02875 R15 2.88844 0.00078 0.00000 -0.00221 -0.00245 2.88599 R16 2.03806 -0.00758 0.00000 -0.00972 -0.00972 2.02833 R17 2.05139 0.00007 0.00000 -0.00002 -0.00002 2.05136 R18 2.94689 -0.00613 0.00000 -0.01837 -0.01821 2.92869 R19 2.04357 -0.00172 0.00000 0.00090 0.00090 2.04447 R20 2.04933 0.00013 0.00000 0.00053 0.00053 2.04986 R21 2.24992 -0.00092 0.00000 -0.00313 -0.00313 2.24680 R22 2.64937 -0.00186 0.00000 -0.00141 -0.00146 2.64791 R23 2.26025 -0.00691 0.00000 -0.00817 -0.00817 2.25208 R24 2.61998 0.00647 0.00000 0.00792 0.00815 2.62813 A1 2.07453 -0.00110 0.00000 0.00202 0.00212 2.07665 A2 2.09541 -0.00028 0.00000 -0.00965 -0.00937 2.08604 A3 2.08282 0.00289 0.00000 0.00556 0.00526 2.08808 A4 2.08170 0.00279 0.00000 0.02230 0.02250 2.10420 A5 2.07026 -0.00138 0.00000 -0.02028 -0.02019 2.05007 A6 2.09589 -0.00065 0.00000 -0.00232 -0.00254 2.09335 A7 2.20144 -0.00477 0.00000 -0.05831 -0.05742 2.14402 A8 1.66024 -0.01679 0.00000 -0.02731 -0.02631 1.63394 A9 2.11788 -0.00333 0.00000 0.01205 0.01197 2.12985 A10 1.86580 0.02663 0.00000 0.06720 0.06671 1.93252 A11 1.84711 0.00458 0.00000 0.02477 0.02322 1.87032 A12 1.63638 -0.00082 0.00000 0.01342 0.01189 1.64827 A13 2.21268 0.00318 0.00000 0.01770 0.01764 2.23032 A14 1.92106 -0.00785 0.00000 -0.03280 -0.03377 1.88729 A15 2.06863 0.00248 0.00000 -0.00549 -0.00567 2.06296 A16 2.08256 0.00087 0.00000 -0.01438 -0.01421 2.06835 A17 2.12375 -0.00286 0.00000 -0.00985 -0.01051 2.11324 A18 2.02189 0.00108 0.00000 0.01435 0.01435 2.03623 A19 1.65092 -0.00884 0.00000 0.00606 0.00687 1.65779 A20 2.11172 0.00298 0.00000 0.01683 0.01604 2.12777 A21 2.04764 -0.00440 0.00000 -0.02230 -0.02384 2.02380 A22 1.66860 -0.01320 0.00000 -0.01821 -0.01781 1.65079 A23 1.79605 0.03069 0.00000 0.07745 0.07759 1.87364 A24 2.03270 -0.00200 0.00000 -0.02238 -0.02234 2.01036 A25 1.93323 0.00240 0.00000 0.00344 0.00304 1.93627 A26 1.88069 0.00222 0.00000 0.02376 0.02416 1.90485 A27 1.95096 -0.00368 0.00000 -0.02249 -0.02277 1.92819 A28 1.83651 -0.00186 0.00000 -0.01184 -0.01188 1.82463 A29 1.95889 0.00012 0.00000 -0.00538 -0.00540 1.95350 A30 1.89797 0.00101 0.00000 0.01510 0.01528 1.91325 A31 1.96715 0.00740 0.00000 0.00977 0.00880 1.97594 A32 1.96164 -0.00048 0.00000 -0.00670 -0.00611 1.95554 A33 1.81628 -0.00367 0.00000 -0.01415 -0.01418 1.80210 A34 1.96414 -0.00207 0.00000 -0.00172 -0.00176 1.96239 A35 1.87309 -0.00282 0.00000 0.00721 0.00788 1.88097 A36 1.87024 0.00101 0.00000 0.00521 0.00500 1.87524 A37 2.28902 -0.00009 0.00000 0.00456 0.00482 2.29384 A38 1.84376 0.00399 0.00000 0.02312 0.02247 1.86623 A39 2.15040 -0.00390 0.00000 -0.02772 -0.02749 2.12292 A40 2.31410 -0.00968 0.00000 -0.05236 -0.05249 2.26160 A41 1.89351 -0.00943 0.00000 -0.03861 -0.03863 1.85488 A42 2.07406 0.01948 0.00000 0.09227 0.09218 2.16624 A43 1.90836 0.00809 0.00000 0.02195 0.02140 1.92976 D1 0.02655 -0.00408 0.00000 0.00715 0.00675 0.03330 D2 2.88608 -0.00121 0.00000 0.00554 0.00533 2.89141 D3 -2.85285 -0.01040 0.00000 0.01734 0.01651 -2.83633 D4 0.00668 -0.00752 0.00000 0.01572 0.01509 0.02177 D5 0.06835 -0.00241 0.00000 -0.00526 -0.00568 0.06267 D6 2.84519 -0.00511 0.00000 -0.03392 -0.03405 2.81114 D7 2.94456 0.00386 0.00000 -0.01376 -0.01372 2.93084 D8 -0.56178 0.00116 0.00000 -0.04241 -0.04210 -0.60388 D9 -1.22330 -0.02416 0.00000 -0.04377 -0.04412 -1.26742 D10 -2.95734 -0.00362 0.00000 -0.02908 -0.03024 -2.98758 D11 0.64558 0.00512 0.00000 0.04341 0.04264 0.68821 D12 1.63387 -0.02069 0.00000 -0.04135 -0.04134 1.59252 D13 -0.10017 -0.00016 0.00000 -0.02666 -0.02747 -0.12764 D14 -2.78044 0.00858 0.00000 0.04583 0.04541 -2.73503 D15 0.02594 0.00197 0.00000 0.05334 0.05259 0.07854 D16 -2.68283 0.00733 0.00000 0.10898 0.10814 -2.57469 D17 -1.88906 0.00418 0.00000 0.06538 0.06627 -1.82279 D18 1.68535 0.00954 0.00000 0.12101 0.12182 1.80716 D19 2.66530 -0.00547 0.00000 0.01935 0.01941 2.68471 D20 -0.04348 -0.00012 0.00000 0.07499 0.07496 0.03148 D21 -1.14262 -0.00104 0.00000 0.03941 0.03980 -1.10282 D22 0.98318 -0.00153 0.00000 0.05469 0.05442 1.03760 D23 3.05678 -0.00049 0.00000 0.04381 0.04353 3.10031 D24 1.13053 -0.00432 0.00000 -0.01309 -0.01285 1.11768 D25 -3.02686 -0.00480 0.00000 0.00219 0.00177 -3.02509 D26 -0.95326 -0.00377 0.00000 -0.00869 -0.00912 -0.96238 D27 3.01200 0.00469 0.00000 0.02888 0.02957 3.04157 D28 -1.14539 0.00421 0.00000 0.04416 0.04420 -1.10119 D29 0.92821 0.00524 0.00000 0.03328 0.03331 0.96152 D30 -0.41795 0.00258 0.00000 -0.07030 -0.07081 -0.48876 D31 2.78524 -0.00585 0.00000 -0.10007 -0.10047 2.68477 D32 -3.08690 0.01026 0.00000 -0.01313 -0.01334 -3.10024 D33 0.11629 0.00182 0.00000 -0.04291 -0.04300 0.07329 D34 1.29819 -0.01827 0.00000 -0.09229 -0.09261 1.20557 D35 -1.78181 -0.02671 0.00000 -0.12206 -0.12227 -1.90408 D36 3.09851 -0.00158 0.00000 -0.10459 -0.10345 2.99506 D37 -0.04132 -0.00258 0.00000 -0.08508 -0.08359 -0.12491 D38 0.34927 0.00280 0.00000 -0.06147 -0.06156 0.28771 D39 -2.79057 0.00179 0.00000 -0.04196 -0.04170 -2.83227 D40 2.60469 0.00378 0.00000 -0.02432 -0.02435 2.58034 D41 -1.67832 0.00408 0.00000 -0.02323 -0.02313 -1.70145 D42 0.40610 0.00456 0.00000 -0.00282 -0.00270 0.40340 D43 -0.88977 0.00116 0.00000 -0.05749 -0.05772 -0.94749 D44 1.11041 0.00146 0.00000 -0.05640 -0.05650 1.05391 D45 -3.08835 0.00194 0.00000 -0.03599 -0.03607 -3.12442 D46 -0.73220 -0.00065 0.00000 -0.09086 -0.09087 -0.82307 D47 -2.97406 -0.00372 0.00000 -0.09110 -0.09070 -3.06477 D48 1.29146 -0.00258 0.00000 -0.08591 -0.08569 1.20577 D49 1.05098 0.00516 0.00000 -0.04668 -0.04713 1.00385 D50 -1.19088 0.00208 0.00000 -0.04692 -0.04697 -1.23784 D51 3.07465 0.00323 0.00000 -0.04173 -0.04195 3.03269 D52 2.84973 0.00632 0.00000 -0.03216 -0.03329 2.81644 D53 0.60787 0.00325 0.00000 -0.03240 -0.03312 0.57475 D54 -1.40979 0.00439 0.00000 -0.02721 -0.02811 -1.43790 D55 0.21042 -0.00458 0.00000 0.05956 0.05922 0.26964 D56 2.45098 -0.00066 0.00000 0.05722 0.05681 2.50779 D57 -1.77896 -0.00238 0.00000 0.06717 0.06694 -1.71201 D58 -1.97403 -0.00500 0.00000 0.07675 0.07659 -1.89744 D59 0.26653 -0.00108 0.00000 0.07440 0.07418 0.34071 D60 2.31978 -0.00280 0.00000 0.08435 0.08431 2.40409 D61 2.28461 -0.00342 0.00000 0.08498 0.08485 2.36946 D62 -1.75801 0.00050 0.00000 0.08264 0.08244 -1.67557 D63 0.29524 -0.00122 0.00000 0.09259 0.09257 0.38780 D64 0.11600 0.00467 0.00000 0.05897 0.06025 0.17625 D65 -3.02401 0.00376 0.00000 0.07649 0.07770 -2.94631 D66 -0.14552 -0.00405 0.00000 -0.01120 -0.01019 -0.15570 D67 3.04784 -0.01011 0.00000 -0.03108 -0.03221 3.01562 Item Value Threshold Converged? Maximum Force 0.032079 0.000450 NO RMS Force 0.008055 0.000300 NO Maximum Displacement 0.760005 0.001800 NO RMS Displacement 0.102500 0.001200 NO Predicted change in Energy=-1.716937D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.931764 1.037150 1.292955 2 1 0 -1.442511 1.362810 2.190869 3 6 0 -3.312918 1.113850 1.215339 4 1 0 -3.883328 1.521208 2.027963 5 6 0 -3.287027 2.829346 -0.706562 6 1 0 -3.857687 3.355636 0.023131 7 6 0 -1.897254 2.900337 -0.774121 8 1 0 -1.238243 3.401398 -0.109101 9 6 0 -1.189710 0.860341 0.137251 10 1 0 -0.125696 0.998976 0.184995 11 6 0 -3.889672 0.981096 -0.034327 12 1 0 -4.934167 1.165988 -0.199839 13 6 0 -1.714832 0.020782 -1.007914 14 1 0 -1.367616 0.398071 -1.950871 15 1 0 -1.291950 -0.976757 -0.941034 16 6 0 -3.261283 -0.064774 -0.952817 17 1 0 -3.710253 -0.063011 -1.937143 18 1 0 -3.524198 -1.003555 -0.477191 19 6 0 -1.501187 2.778936 -2.183648 20 6 0 -3.788852 2.612991 -2.107395 21 8 0 -0.448501 2.914369 -2.719488 22 8 0 -4.907969 2.533144 -2.509225 23 8 0 -2.660584 2.472016 -2.908215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073160 0.000000 3 C 1.385458 2.124161 0.000000 4 H 2.140829 2.451369 1.073156 0.000000 5 C 3.007785 3.734712 2.576296 3.089405 0.000000 6 H 3.270628 3.808349 2.596871 2.717560 1.065405 7 C 2.783067 3.370749 3.025491 3.701102 1.393224 8 H 2.834854 3.080167 3.360252 3.885695 2.209461 9 C 1.384759 2.129256 2.394693 3.356652 2.997956 10 H 2.119177 2.426913 3.351595 4.217707 3.760204 11 C 2.366057 3.329534 1.382727 2.131854 2.056966 12 H 3.355511 4.236258 2.152648 2.488683 2.395119 13 C 2.524690 3.479570 2.948141 4.021219 3.232745 14 H 3.353967 4.253274 3.784366 4.839562 3.338194 15 H 3.075043 3.912168 3.620069 4.665834 4.303688 16 C 2.832904 3.902395 2.468344 3.433267 2.904691 17 H 3.847975 4.920985 3.388366 4.273379 3.171620 18 H 3.135880 4.129364 2.718953 3.574800 3.847075 19 C 3.912286 4.598397 4.196188 4.999413 2.318091 20 C 4.182634 5.054042 3.676207 4.278095 1.503652 21 O 4.671586 5.244712 5.189376 6.023057 3.480851 22 O 5.054935 5.955666 4.293129 4.760249 2.442290 23 O 4.498872 5.358610 4.390200 5.173489 2.316763 6 7 8 9 10 6 H 0.000000 7 C 2.164765 0.000000 8 H 2.623179 1.061889 0.000000 9 C 3.654808 2.343673 2.553432 0.000000 10 H 4.416764 2.770107 2.663810 1.074069 0.000000 11 C 2.375451 2.863654 3.590756 2.708102 3.770403 12 H 2.450118 3.544095 4.320317 3.772003 4.826736 13 C 4.095868 2.894784 3.530377 1.513940 2.214779 14 H 4.341005 2.815421 3.525454 2.146066 2.542710 15 H 5.126622 3.927609 4.456819 2.132623 2.555701 16 C 3.606574 3.268699 4.101084 2.517042 3.501154 17 H 3.943546 3.663471 4.631922 3.392466 4.298875 18 H 4.400464 4.239751 4.976413 3.049833 3.999805 19 C 3.279566 1.469141 2.181822 3.027309 3.266604 20 C 2.257299 2.332023 3.334722 3.855614 4.612895 21 O 4.397639 2.425600 2.770381 3.595745 3.494132 22 O 2.862239 3.494256 4.470051 4.860818 5.699353 23 O 3.287344 2.306619 3.274423 3.746443 4.261860 11 12 13 14 15 11 C 0.000000 12 H 1.073568 0.000000 13 C 2.569048 3.511211 0.000000 14 H 3.220842 4.046739 1.073347 0.000000 15 H 3.376902 4.290277 1.085535 1.707527 0.000000 16 C 1.527200 2.209138 1.549795 2.190048 2.170282 17 H 2.177856 2.454920 2.202769 2.387620 2.770443 18 H 2.066044 2.602278 2.145866 2.964310 2.280088 19 C 3.681939 4.280473 3.005895 2.395943 3.961451 20 C 2.640238 2.654116 3.497136 3.285232 4.525617 21 O 4.773814 5.433844 3.592482 2.786988 4.360639 22 O 3.093687 2.683852 4.331515 4.171857 5.277710 23 O 3.463053 3.769641 3.242551 2.624789 4.199643 16 17 18 19 20 16 C 0.000000 17 H 1.081885 0.000000 18 H 1.084737 1.746625 0.000000 19 C 3.563645 3.607963 4.616471 0.000000 20 C 2.963411 2.682564 3.975803 2.294943 0.000000 21 O 4.461856 4.485073 5.462411 1.188955 3.409315 22 O 3.447195 2.915788 4.307228 3.431119 1.191750 23 O 3.258792 2.910524 4.328429 1.401213 1.390746 21 22 23 21 O 0.000000 22 O 4.480669 0.000000 23 O 2.263759 2.283347 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329808 0.680434 -0.676275 2 1 0 -2.899883 1.185522 -1.432299 3 6 0 -2.223201 -0.700022 -0.725981 4 1 0 -2.677412 -1.253969 -1.525042 5 6 0 0.325713 -0.667211 -1.099159 6 1 0 0.006214 -1.220346 -1.951830 7 6 0 0.421615 0.722693 -1.092618 8 1 0 0.142581 1.397790 -1.863327 9 6 0 -1.462212 1.405938 0.122773 10 1 0 -1.425410 2.472638 0.002683 11 6 0 -1.253308 -1.293385 0.060888 12 1 0 -1.013654 -2.336430 -0.023799 13 6 0 -0.968718 0.853382 1.443061 14 1 0 0.026267 1.196022 1.654427 15 1 0 -1.573688 1.259979 2.247472 16 6 0 -1.062285 -0.693558 1.452311 17 1 0 -0.239779 -1.153804 1.983473 18 1 0 -1.976309 -0.966881 1.968557 19 6 0 1.531497 1.100286 -0.207202 20 6 0 1.375783 -1.188834 -0.157760 21 8 0 2.053681 2.148847 -0.003590 22 8 0 1.666910 -2.313727 0.107058 23 8 0 1.966986 -0.072478 0.423964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2080079 0.8884068 0.6808956 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.5345927151 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997691 -0.032319 0.020973 0.055938 Ang= -7.79 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.598294576 A.U. after 17 cycles NFock= 17 Conv=0.40D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001483776 0.001360291 0.001867644 2 1 0.000962275 -0.001301292 -0.000060337 3 6 0.004548235 0.000399835 0.004202907 4 1 0.001165434 -0.001978681 0.001836857 5 6 0.003619764 -0.010860353 0.000303562 6 1 -0.004707146 0.002852414 -0.006589116 7 6 0.005603895 -0.012260628 0.002499539 8 1 -0.002539123 0.003427033 0.002085523 9 6 -0.002641633 0.009253732 -0.001403641 10 1 -0.000309016 0.000965456 -0.001738649 11 6 0.000259522 0.006917969 -0.010332140 12 1 -0.001527480 -0.003454482 0.005060059 13 6 -0.000253092 0.001660641 -0.001437286 14 1 0.000794021 0.002502420 -0.003743477 15 1 -0.002016996 -0.000360155 0.004921668 16 6 -0.003767925 -0.002413065 0.001805670 17 1 0.001755702 0.002149339 0.000576543 18 1 -0.000647971 -0.002031834 -0.003865802 19 6 -0.002510075 0.001736172 0.005012130 20 6 0.003926772 0.007084322 0.007537420 21 8 0.005234087 -0.002789198 -0.003278324 22 8 0.003466635 -0.001727041 -0.003002284 23 8 -0.008932109 -0.001132893 -0.002258468 ------------------------------------------------------------------- Cartesian Forces: Max 0.012260628 RMS 0.004142132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017736432 RMS 0.004358032 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.32211 -0.00735 0.00742 0.01212 0.01363 Eigenvalues --- 0.01518 0.01696 0.02125 0.02273 0.02829 Eigenvalues --- 0.03035 0.03392 0.03543 0.04070 0.04404 Eigenvalues --- 0.04587 0.04741 0.05013 0.05385 0.05634 Eigenvalues --- 0.06242 0.06937 0.07199 0.07746 0.08401 Eigenvalues --- 0.08741 0.09814 0.10073 0.12048 0.12323 Eigenvalues --- 0.13071 0.13685 0.14066 0.15769 0.16787 Eigenvalues --- 0.17954 0.20921 0.22056 0.24191 0.24589 Eigenvalues --- 0.25713 0.28186 0.29446 0.32350 0.33703 Eigenvalues --- 0.37657 0.38005 0.38157 0.39728 0.39920 Eigenvalues --- 0.40090 0.40354 0.40548 0.40652 0.40708 Eigenvalues --- 0.43366 0.44620 0.45599 0.51656 0.63615 Eigenvalues --- 0.70447 0.80352 0.80464 Eigenvectors required to have negative eigenvalues: R8 R7 D49 D9 A22 1 0.62384 -0.25430 0.22458 -0.21919 -0.19640 D12 D8 A10 D51 R2 1 -0.18225 0.14645 0.14474 0.13694 0.13488 RFO step: Lambda0=3.361434825D-03 Lambda=-8.57471967D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.939 Iteration 1 RMS(Cart)= 0.13351965 RMS(Int)= 0.00585172 Iteration 2 RMS(Cart)= 0.01069555 RMS(Int)= 0.00072303 Iteration 3 RMS(Cart)= 0.00004890 RMS(Int)= 0.00072242 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00072242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02798 -0.00001 0.00000 -0.00069 -0.00069 2.02729 R2 2.61814 -0.00335 0.00000 0.01351 0.01415 2.63229 R3 2.61681 -0.00088 0.00000 -0.01527 -0.01472 2.60210 R4 2.02797 0.00002 0.00000 0.00059 0.00059 2.02856 R5 2.61298 0.00732 0.00000 0.00900 0.00905 2.62202 R6 2.01332 -0.00058 0.00000 -0.00108 -0.00108 2.01225 R7 2.63281 0.00162 0.00000 -0.02467 -0.02460 2.60821 R8 3.88710 -0.01211 0.00000 0.21824 0.21824 4.10535 R9 2.84149 -0.00560 0.00000 -0.01533 -0.01510 2.82639 R10 2.00668 0.00135 0.00000 0.00502 0.00502 2.01170 R11 2.77627 0.00059 0.00000 -0.01598 -0.01610 2.76017 R12 2.02970 -0.00026 0.00000 -0.00057 -0.00057 2.02913 R13 2.86093 0.00032 0.00000 -0.00828 -0.00827 2.85266 R14 2.02875 0.00011 0.00000 0.00153 0.00153 2.03028 R15 2.88599 -0.00301 0.00000 -0.00128 -0.00177 2.88422 R16 2.02833 0.00443 0.00000 0.00838 0.00838 2.03671 R17 2.05136 -0.00015 0.00000 -0.00045 -0.00045 2.05092 R18 2.92869 -0.00154 0.00000 0.00374 0.00309 2.93178 R19 2.04447 -0.00125 0.00000 -0.00255 -0.00255 2.04192 R20 2.04986 0.00022 0.00000 0.00024 0.00024 2.05009 R21 2.24680 0.00579 0.00000 0.00923 0.00923 2.25603 R22 2.64791 0.00383 0.00000 -0.00247 -0.00275 2.64516 R23 2.25208 -0.00213 0.00000 -0.00457 -0.00457 2.24751 R24 2.62813 -0.00420 0.00000 -0.00830 -0.00820 2.61993 A1 2.07665 0.00247 0.00000 0.01733 0.01768 2.09434 A2 2.08604 -0.00036 0.00000 -0.00484 -0.00446 2.08158 A3 2.08808 -0.00295 0.00000 -0.01392 -0.01478 2.07330 A4 2.10420 -0.00286 0.00000 -0.03069 -0.03014 2.07406 A5 2.05007 -0.00249 0.00000 0.00515 0.00385 2.05392 A6 2.09335 0.00469 0.00000 0.02621 0.02689 2.12025 A7 2.14402 0.00285 0.00000 0.04715 0.04583 2.18985 A8 1.63394 0.00680 0.00000 -0.01236 -0.01015 1.62379 A9 2.12985 -0.00340 0.00000 -0.07827 -0.07797 2.05187 A10 1.93252 -0.01410 0.00000 -0.01427 -0.01474 1.91778 A11 1.87032 0.00138 0.00000 -0.00255 -0.00292 1.86740 A12 1.64827 0.00458 0.00000 0.08107 0.08144 1.72971 A13 2.23032 -0.00231 0.00000 -0.06106 -0.06048 2.16984 A14 1.88729 -0.00159 0.00000 0.00649 0.00590 1.89319 A15 2.06296 0.00319 0.00000 0.03646 0.03550 2.09846 A16 2.06835 0.00007 0.00000 0.01675 0.01732 2.08567 A17 2.11324 0.00181 0.00000 0.00665 0.00577 2.11900 A18 2.03623 -0.00202 0.00000 -0.02631 -0.02597 2.01026 A19 1.65779 -0.00133 0.00000 0.03149 0.03112 1.68891 A20 2.12777 -0.00270 0.00000 0.00080 0.00066 2.12843 A21 2.02380 0.00623 0.00000 -0.00911 -0.00977 2.01403 A22 1.65079 0.01343 0.00000 0.02679 0.02655 1.67735 A23 1.87364 -0.01571 0.00000 -0.05012 -0.04970 1.82395 A24 2.01036 -0.00215 0.00000 0.00314 0.00384 2.01420 A25 1.93627 -0.00202 0.00000 0.00121 0.00167 1.93794 A26 1.90485 -0.00105 0.00000 -0.01585 -0.01491 1.88994 A27 1.92819 0.00354 0.00000 0.01874 0.01631 1.94449 A28 1.82463 0.00244 0.00000 0.01395 0.01369 1.83832 A29 1.95350 -0.00172 0.00000 0.00424 0.00520 1.95870 A30 1.91325 -0.00133 0.00000 -0.02411 -0.02381 1.88944 A31 1.97594 -0.00744 0.00000 -0.03951 -0.04165 1.93429 A32 1.95554 0.00321 0.00000 0.01516 0.01612 1.97166 A33 1.80210 0.00311 0.00000 0.02777 0.02762 1.82972 A34 1.96239 -0.00083 0.00000 0.02132 0.02262 1.98501 A35 1.88097 0.00432 0.00000 -0.01746 -0.01705 1.86392 A36 1.87524 -0.00163 0.00000 -0.00707 -0.00758 1.86766 A37 2.29384 0.00203 0.00000 0.00452 0.00460 2.29844 A38 1.86623 -0.00125 0.00000 -0.00702 -0.00741 1.85881 A39 2.12292 -0.00077 0.00000 0.00210 0.00218 2.12509 A40 2.26160 0.00391 0.00000 0.02867 0.02835 2.28995 A41 1.85488 0.00177 0.00000 0.00265 0.00244 1.85733 A42 2.16624 -0.00577 0.00000 -0.03253 -0.03279 2.13345 A43 1.92976 -0.00008 0.00000 -0.00836 -0.00874 1.92102 D1 0.03330 0.00259 0.00000 0.02684 0.02690 0.06020 D2 2.89141 0.00080 0.00000 0.03395 0.03377 2.92518 D3 -2.83633 0.00608 0.00000 0.03347 0.03393 -2.80240 D4 0.02177 0.00428 0.00000 0.04058 0.04080 0.06257 D5 0.06267 0.00113 0.00000 0.02546 0.02538 0.08805 D6 2.81114 0.00026 0.00000 0.01131 0.01135 2.82249 D7 2.93084 -0.00193 0.00000 0.02225 0.02189 2.95272 D8 -0.60388 -0.00281 0.00000 0.00810 0.00786 -0.59602 D9 -1.26742 0.01774 0.00000 0.05004 0.05028 -1.21714 D10 -2.98758 0.00307 0.00000 -0.00229 -0.00194 -2.98952 D11 0.68821 0.00075 0.00000 0.00742 0.00761 0.69582 D12 1.59252 0.01469 0.00000 0.04748 0.04758 1.64010 D13 -0.12764 0.00002 0.00000 -0.00485 -0.00464 -0.13228 D14 -2.73503 -0.00230 0.00000 0.00486 0.00491 -2.73012 D15 0.07854 -0.00020 0.00000 0.10765 0.10925 0.18779 D16 -2.57469 0.00041 0.00000 0.13347 0.13473 -2.43996 D17 -1.82279 0.00035 0.00000 0.10653 0.10686 -1.71593 D18 1.80716 0.00096 0.00000 0.13235 0.13235 1.93951 D19 2.68471 0.00006 0.00000 0.02093 0.02121 2.70592 D20 0.03148 0.00067 0.00000 0.04675 0.04669 0.07817 D21 -1.10282 -0.00238 0.00000 -0.20470 -0.20519 -1.30800 D22 1.03760 -0.00324 0.00000 -0.19499 -0.19409 0.84351 D23 3.10031 -0.00428 0.00000 -0.19389 -0.19293 2.90739 D24 1.11768 -0.00077 0.00000 -0.16311 -0.16417 0.95350 D25 -3.02509 -0.00163 0.00000 -0.15339 -0.15308 3.10502 D26 -0.96238 -0.00267 0.00000 -0.15230 -0.15192 -1.11429 D27 3.04157 -0.00042 0.00000 -0.13406 -0.13533 2.90624 D28 -1.10119 -0.00128 0.00000 -0.12434 -0.12424 -1.22543 D29 0.96152 -0.00232 0.00000 -0.12325 -0.12307 0.83844 D30 -0.48876 -0.00200 0.00000 -0.09726 -0.09511 -0.58387 D31 2.68477 0.00144 0.00000 -0.05435 -0.05117 2.63360 D32 -3.10024 -0.00458 0.00000 -0.05812 -0.05907 3.12387 D33 0.07329 -0.00114 0.00000 -0.01521 -0.01513 0.05815 D34 1.20557 0.00850 0.00000 -0.07227 -0.07397 1.13161 D35 -1.90408 0.01194 0.00000 -0.02937 -0.03004 -1.93412 D36 2.99506 0.00095 0.00000 -0.08350 -0.08413 2.91093 D37 -0.12491 0.00044 0.00000 -0.06139 -0.06118 -0.18610 D38 0.28771 0.00311 0.00000 -0.02994 -0.02925 0.25845 D39 -2.83227 0.00260 0.00000 -0.00783 -0.00630 -2.83857 D40 2.58034 0.00048 0.00000 -0.06760 -0.06824 2.51210 D41 -1.70145 0.00170 0.00000 -0.05928 -0.05947 -1.76092 D42 0.40340 0.00159 0.00000 -0.08753 -0.08833 0.31507 D43 -0.94749 0.00005 0.00000 -0.07241 -0.07271 -1.02020 D44 1.05391 0.00127 0.00000 -0.06409 -0.06395 0.98996 D45 -3.12442 0.00116 0.00000 -0.09234 -0.09281 3.06595 D46 -0.82307 -0.00111 0.00000 -0.08574 -0.08501 -0.90808 D47 -3.06477 0.00363 0.00000 -0.09457 -0.09424 3.12418 D48 1.20577 0.00234 0.00000 -0.10869 -0.10900 1.09677 D49 1.00385 -0.00908 0.00000 -0.08137 -0.08065 0.92320 D50 -1.23784 -0.00434 0.00000 -0.09021 -0.08987 -1.32772 D51 3.03269 -0.00563 0.00000 -0.10432 -0.10464 2.92806 D52 2.81644 -0.00288 0.00000 -0.07628 -0.07546 2.74099 D53 0.57475 0.00186 0.00000 -0.08512 -0.08469 0.49006 D54 -1.43790 0.00057 0.00000 -0.09924 -0.09945 -1.53735 D55 0.26964 -0.00003 0.00000 0.12160 0.12144 0.39108 D56 2.50779 -0.00272 0.00000 0.12712 0.12703 2.63482 D57 -1.71201 -0.00244 0.00000 0.11972 0.11975 -1.59227 D58 -1.89744 0.00122 0.00000 0.10308 0.10300 -1.79444 D59 0.34071 -0.00147 0.00000 0.10860 0.10859 0.44931 D60 2.40409 -0.00119 0.00000 0.10120 0.10131 2.50540 D61 2.36946 0.00005 0.00000 0.09833 0.09790 2.46736 D62 -1.67557 -0.00263 0.00000 0.10384 0.10350 -1.57208 D63 0.38780 -0.00235 0.00000 0.09644 0.09621 0.48401 D64 0.17625 -0.00118 0.00000 0.05113 0.05050 0.22675 D65 -2.94631 -0.00167 0.00000 0.07054 0.07060 -2.87571 D66 -0.15570 0.00139 0.00000 -0.02342 -0.02315 -0.17886 D67 3.01562 0.00438 0.00000 0.01516 0.01459 3.03021 Item Value Threshold Converged? Maximum Force 0.017736 0.000450 NO RMS Force 0.004358 0.000300 NO Maximum Displacement 0.424240 0.001800 NO RMS Displacement 0.135916 0.001200 NO Predicted change in Energy=-5.013466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.889499 1.005164 1.284147 2 1 0 -1.337733 1.302086 2.154942 3 6 0 -3.280302 1.082388 1.281128 4 1 0 -3.777824 1.493983 2.138681 5 6 0 -3.280741 2.830745 -0.792135 6 1 0 -3.953112 3.398827 -0.192909 7 6 0 -1.903765 2.915431 -0.750540 8 1 0 -1.356908 3.438827 -0.002033 9 6 0 -1.230131 0.871085 0.082772 10 1 0 -0.162963 0.985271 0.049701 11 6 0 -3.930974 0.942770 0.063618 12 1 0 -4.984289 1.126009 -0.042400 13 6 0 -1.827648 0.085125 -1.059166 14 1 0 -1.592114 0.540462 -2.007220 15 1 0 -1.354827 -0.891433 -1.084574 16 6 0 -3.353849 -0.118607 -0.869056 17 1 0 -3.899876 -0.206077 -1.797369 18 1 0 -3.481142 -1.055177 -0.336555 19 6 0 -1.394077 2.841752 -2.117361 20 6 0 -3.660890 2.587670 -2.218108 21 8 0 -0.317295 3.075342 -2.576950 22 8 0 -4.722969 2.431736 -2.730148 23 8 0 -2.474273 2.466968 -2.924853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072796 0.000000 3 C 1.392948 2.141353 0.000000 4 H 2.129540 2.447679 1.073469 0.000000 5 C 3.095036 3.846731 2.712041 3.259402 0.000000 6 H 3.488526 4.092546 2.826897 3.015869 1.064834 7 C 2.790928 3.371216 3.063099 3.725615 1.380205 8 H 2.803681 3.036210 3.301325 3.771725 2.166831 9 C 1.376970 2.119252 2.384095 3.332492 2.968288 10 H 2.122541 2.431562 3.353155 4.205930 3.719543 11 C 2.379328 3.350767 1.387515 2.152481 2.172456 12 H 3.369281 4.261066 2.158055 2.519538 2.523946 13 C 2.518217 3.471527 2.929457 4.001786 3.117886 14 H 3.337287 4.238912 3.735893 4.782784 3.094073 15 H 3.081201 3.912325 3.633177 4.685136 4.201104 16 C 2.836101 3.902263 2.463959 3.438994 2.951260 17 H 3.873560 4.945695 3.394283 4.289241 3.258237 18 H 3.066759 4.044558 2.688201 3.565534 3.917665 19 C 3.897276 4.541621 4.266490 5.060892 2.305612 20 C 4.231778 5.115990 3.828234 4.493488 1.495660 21 O 4.654626 5.155243 5.256999 6.059136 3.468055 22 O 5.116466 6.049796 4.471282 5.047591 2.448494 23 O 4.493831 5.334134 4.500780 5.318395 2.308942 6 7 8 9 10 6 H 0.000000 7 C 2.178176 0.000000 8 H 2.603519 1.064546 0.000000 9 C 3.725602 2.308147 2.572268 0.000000 10 H 4.499927 2.719613 2.729124 1.073769 0.000000 11 C 2.469516 2.943437 3.586144 2.701862 3.768277 12 H 2.500336 3.632234 4.302168 3.764885 4.824259 13 C 4.030958 2.848101 3.547738 1.509564 2.193405 14 H 4.127504 2.704968 3.532225 2.146721 2.543866 15 H 5.094358 3.860716 4.463525 2.117715 2.495824 16 C 3.631616 3.364845 4.170712 2.528962 3.499202 17 H 3.946195 3.850211 4.793249 3.438423 4.335378 18 H 4.481243 4.292462 4.982002 2.992219 3.914452 19 C 3.250001 1.460620 2.198293 2.958208 3.107784 20 C 2.201091 2.312720 3.308140 3.761557 4.466110 21 O 4.359755 2.424507 2.800556 3.572974 3.360284 22 O 2.822326 3.478609 4.448281 4.748481 5.532944 23 O 3.243277 2.292212 3.276567 3.624989 4.047907 11 12 13 14 15 11 C 0.000000 12 H 1.074378 0.000000 13 C 2.533808 3.475865 0.000000 14 H 3.149681 3.963614 1.077783 0.000000 15 H 3.364399 4.281261 1.085298 1.719857 0.000000 16 C 1.526262 2.211507 1.551431 2.198522 2.154019 17 H 2.187256 2.455671 2.218980 2.434568 2.730397 18 H 2.086691 2.665248 2.134595 2.984227 2.259991 19 C 3.846901 4.487634 2.984419 2.312420 3.873612 20 C 2.825760 2.936247 3.311594 2.918111 4.325158 21 O 4.957736 5.657268 3.677803 2.894023 4.363366 22 O 3.263343 2.999534 4.084317 3.728511 5.009566 23 O 3.657338 4.050542 3.093879 2.309042 3.989818 16 17 18 19 20 16 C 0.000000 17 H 1.080537 0.000000 18 H 1.084861 1.740772 0.000000 19 C 3.763336 3.958621 4.765833 0.000000 20 C 3.039433 2.835341 4.104009 2.283232 0.000000 21 O 4.726402 4.920401 5.664847 1.193837 3.397973 22 O 3.441279 2.916439 4.407945 3.409566 1.189332 23 O 3.418355 3.232450 4.485374 1.399760 1.386405 21 22 23 21 O 0.000000 22 O 4.455071 0.000000 23 O 2.267975 2.257385 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.249417 1.015002 -0.546498 2 1 0 -2.738886 1.726424 -1.183043 3 6 0 -2.357211 -0.347924 -0.813181 4 1 0 -2.887500 -0.663211 -1.691658 5 6 0 0.323619 -0.600850 -1.136207 6 1 0 0.073831 -1.123219 -2.029856 7 6 0 0.488551 0.765061 -1.026434 8 1 0 0.225525 1.464300 -1.784813 9 6 0 -1.263627 1.446748 0.312490 10 1 0 -1.054995 2.496988 0.392786 11 6 0 -1.505726 -1.207045 -0.133416 12 1 0 -1.432422 -2.249603 -0.382390 13 6 0 -0.829232 0.613487 1.493914 14 1 0 0.230534 0.708526 1.665606 15 1 0 -1.301340 1.014194 2.385216 16 6 0 -1.267613 -0.866225 1.335128 17 1 0 -0.613288 -1.569179 1.830383 18 1 0 -2.242363 -0.956283 1.802757 19 6 0 1.627600 1.024692 -0.149753 20 6 0 1.318611 -1.236503 -0.218092 21 8 0 2.254682 2.017761 0.064327 22 8 0 1.535493 -2.378761 0.032348 23 8 0 1.963271 -0.199947 0.439240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2264429 0.8642503 0.6683859 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.0028670627 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.05D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997847 -0.050156 0.001809 0.042215 Ang= -7.52 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.597051900 A.U. after 16 cycles NFock= 16 Conv=0.74D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002659843 0.003296900 -0.001726724 2 1 -0.000898896 -0.000932535 0.000882234 3 6 0.001971610 0.007543515 -0.004864867 4 1 -0.002111115 -0.002063085 -0.000507406 5 6 -0.008931095 -0.005323336 -0.003027522 6 1 -0.000346653 -0.002217745 0.003362385 7 6 0.002707568 -0.002002187 0.018310940 8 1 0.001689225 0.000402770 -0.002152699 9 6 0.003316958 0.004791425 -0.003291438 10 1 0.000136465 0.002333318 0.000303935 11 6 -0.002588344 0.002452568 -0.001801466 12 1 0.000211857 -0.000151561 0.005021106 13 6 -0.000393204 -0.005175269 -0.009690880 14 1 -0.002444219 -0.002696988 0.000714507 15 1 0.000040394 -0.000228399 0.002675015 16 6 0.004136250 0.001054334 0.005374533 17 1 0.002858711 0.005480727 -0.001466119 18 1 -0.002606265 -0.000871907 -0.001650169 19 6 0.008374798 0.003988335 -0.007846119 20 6 0.001932082 -0.011720467 0.004835544 21 8 -0.002384940 -0.004904662 0.002440322 22 8 -0.004267969 0.002747685 -0.000145359 23 8 0.002256626 0.004196563 -0.005749754 ------------------------------------------------------------------- Cartesian Forces: Max 0.018310940 RMS 0.004448077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016532524 RMS 0.003378558 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.31361 0.00032 0.00752 0.01083 0.01408 Eigenvalues --- 0.01525 0.01627 0.02134 0.02286 0.02844 Eigenvalues --- 0.03031 0.03474 0.03595 0.04121 0.04420 Eigenvalues --- 0.04640 0.04746 0.05012 0.05374 0.05606 Eigenvalues --- 0.06385 0.07099 0.07385 0.07986 0.08466 Eigenvalues --- 0.08778 0.09827 0.10108 0.12156 0.12336 Eigenvalues --- 0.13164 0.13674 0.14097 0.15794 0.16694 Eigenvalues --- 0.17977 0.20760 0.22057 0.24158 0.24510 Eigenvalues --- 0.25619 0.27927 0.29308 0.32287 0.33670 Eigenvalues --- 0.37671 0.38006 0.38163 0.39730 0.39918 Eigenvalues --- 0.40089 0.40351 0.40542 0.40654 0.40707 Eigenvalues --- 0.43379 0.44749 0.45626 0.51766 0.63624 Eigenvalues --- 0.70189 0.80344 0.80481 Eigenvectors required to have negative eigenvalues: R8 R7 D49 D9 A22 1 -0.60606 0.25207 -0.23301 0.22327 0.19753 D12 D8 D51 A10 R2 1 0.18534 -0.15028 -0.14739 -0.14547 -0.13516 RFO step: Lambda0=1.992251262D-03 Lambda=-8.28719719D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04142433 RMS(Int)= 0.00113768 Iteration 2 RMS(Cart)= 0.00145782 RMS(Int)= 0.00042146 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00042146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02729 0.00000 0.00000 0.00063 0.00063 2.02793 R2 2.63229 0.00001 0.00000 0.00475 0.00495 2.63724 R3 2.60210 0.00492 0.00000 -0.00662 -0.00663 2.59547 R4 2.02856 -0.00022 0.00000 0.00005 0.00005 2.02861 R5 2.62202 -0.00784 0.00000 -0.02732 -0.02714 2.59488 R6 2.01225 0.00093 0.00000 0.00023 0.00023 2.01248 R7 2.60821 0.00719 0.00000 -0.01250 -0.01236 2.59585 R8 4.10535 -0.01653 0.00000 0.07265 0.07265 4.17800 R9 2.82639 -0.00101 0.00000 -0.00474 -0.00467 2.82172 R10 2.01170 -0.00045 0.00000 -0.00206 -0.00206 2.00964 R11 2.76017 0.00806 0.00000 0.05277 0.05280 2.81297 R12 2.02913 0.00037 0.00000 0.00020 0.00020 2.02933 R13 2.85266 0.00431 0.00000 0.01127 0.01139 2.86405 R14 2.03028 -0.00073 0.00000 -0.00188 -0.00188 2.02840 R15 2.88422 -0.00097 0.00000 -0.01268 -0.01304 2.87117 R16 2.03671 -0.00230 0.00000 -0.00528 -0.00528 2.03143 R17 2.05092 0.00016 0.00000 -0.00001 -0.00001 2.05091 R18 2.93178 -0.00234 0.00000 0.00709 0.00701 2.93879 R19 2.04192 -0.00063 0.00000 -0.00137 -0.00137 2.04055 R20 2.05009 0.00025 0.00000 0.00034 0.00034 2.05043 R21 2.25603 -0.00405 0.00000 -0.01050 -0.01050 2.24553 R22 2.64516 0.00362 0.00000 0.00180 0.00165 2.64681 R23 2.24751 0.00351 0.00000 0.00356 0.00356 2.25107 R24 2.61993 0.00630 0.00000 0.01998 0.01990 2.63982 A1 2.09434 -0.00226 0.00000 -0.01577 -0.01579 2.07855 A2 2.08158 0.00002 0.00000 0.01023 0.01043 2.09201 A3 2.07330 0.00233 0.00000 0.00933 0.00910 2.08240 A4 2.07406 0.00291 0.00000 0.01100 0.01106 2.08511 A5 2.05392 -0.00290 0.00000 0.01944 0.01917 2.07309 A6 2.12025 -0.00025 0.00000 -0.02129 -0.02166 2.09859 A7 2.18985 -0.00069 0.00000 0.01415 0.01328 2.20313 A8 1.62379 0.00164 0.00000 -0.06147 -0.06118 1.56261 A9 2.05187 0.00115 0.00000 0.02113 0.01996 2.07184 A10 1.91778 -0.00635 0.00000 0.00857 0.00866 1.92643 A11 1.86740 0.00191 0.00000 0.00650 0.00599 1.87340 A12 1.72971 0.00107 0.00000 -0.01016 -0.01005 1.71965 A13 2.16984 0.00358 0.00000 0.03963 0.03995 2.20980 A14 1.89319 -0.00198 0.00000 -0.00008 -0.00039 1.89280 A15 2.09846 -0.00153 0.00000 -0.02825 -0.02850 2.06996 A16 2.08567 -0.00021 0.00000 -0.00852 -0.00822 2.07746 A17 2.11900 -0.00150 0.00000 -0.01047 -0.01104 2.10796 A18 2.01026 0.00192 0.00000 0.02289 0.02309 2.03335 A19 1.68891 -0.01008 0.00000 -0.04927 -0.04901 1.63990 A20 2.12843 -0.00111 0.00000 -0.02087 -0.02144 2.10699 A21 2.01403 0.00397 0.00000 0.02038 0.01863 2.03266 A22 1.67735 0.00770 0.00000 0.01617 0.01595 1.69329 A23 1.82395 -0.00121 0.00000 -0.02752 -0.02728 1.79667 A24 2.01420 -0.00103 0.00000 0.03107 0.03136 2.04556 A25 1.93794 0.00049 0.00000 0.00883 0.00892 1.94686 A26 1.88994 0.00265 0.00000 -0.01345 -0.01304 1.87690 A27 1.94449 -0.00319 0.00000 0.00871 0.00797 1.95247 A28 1.83832 0.00019 0.00000 0.00546 0.00542 1.84374 A29 1.95870 -0.00107 0.00000 -0.01913 -0.01879 1.93991 A30 1.88944 0.00134 0.00000 0.00940 0.00953 1.89897 A31 1.93429 0.00343 0.00000 0.02565 0.02422 1.95851 A32 1.97166 0.00136 0.00000 -0.01379 -0.01298 1.95867 A33 1.82972 -0.00351 0.00000 -0.00164 -0.00169 1.82803 A34 1.98501 -0.00594 0.00000 -0.01963 -0.01930 1.96571 A35 1.86392 0.00375 0.00000 0.00470 0.00515 1.86907 A36 1.86766 0.00120 0.00000 0.00649 0.00630 1.87395 A37 2.29844 -0.00003 0.00000 -0.00537 -0.00552 2.29292 A38 1.85881 -0.00065 0.00000 -0.00167 -0.00255 1.85626 A39 2.12509 0.00075 0.00000 0.00903 0.00888 2.13398 A40 2.28995 -0.00235 0.00000 -0.01589 -0.01611 2.27385 A41 1.85733 0.00040 0.00000 0.01267 0.01186 1.86919 A42 2.13345 0.00210 0.00000 0.00671 0.00650 2.13995 A43 1.92102 0.00086 0.00000 0.00073 -0.00022 1.92080 D1 0.06020 0.00109 0.00000 -0.01386 -0.01453 0.04567 D2 2.92518 0.00013 0.00000 0.01800 0.01795 2.94313 D3 -2.80240 0.00076 0.00000 -0.03079 -0.03163 -2.83403 D4 0.06257 -0.00021 0.00000 0.00107 0.00085 0.06342 D5 0.08805 -0.00101 0.00000 -0.01030 -0.01059 0.07746 D6 2.82249 0.00003 0.00000 0.00601 0.00562 2.82811 D7 2.95272 -0.00105 0.00000 0.00229 0.00239 2.95512 D8 -0.59602 -0.00001 0.00000 0.01860 0.01860 -0.57742 D9 -1.21714 0.00489 0.00000 -0.00133 -0.00109 -1.21823 D10 -2.98952 0.00255 0.00000 0.01694 0.01584 -2.97368 D11 0.69582 -0.00083 0.00000 -0.05375 -0.05402 0.64180 D12 1.64010 0.00441 0.00000 0.03706 0.03719 1.67729 D13 -0.13228 0.00207 0.00000 0.05532 0.05412 -0.07816 D14 -2.73012 -0.00132 0.00000 -0.01536 -0.01575 -2.74587 D15 0.18779 -0.00318 0.00000 -0.06290 -0.06276 0.12503 D16 -2.43996 -0.00260 0.00000 -0.07423 -0.07443 -2.51439 D17 -1.71593 0.00057 0.00000 0.00546 0.00577 -1.71015 D18 1.93951 0.00115 0.00000 -0.00586 -0.00590 1.93361 D19 2.70592 0.00116 0.00000 0.01040 0.01076 2.71667 D20 0.07817 0.00174 0.00000 -0.00093 -0.00092 0.07725 D21 -1.30800 0.00045 0.00000 -0.02593 -0.02544 -1.33344 D22 0.84351 -0.00114 0.00000 -0.05409 -0.05406 0.78945 D23 2.90739 0.00015 0.00000 -0.02247 -0.02253 2.88486 D24 0.95350 -0.00182 0.00000 -0.03839 -0.03786 0.91564 D25 3.10502 -0.00340 0.00000 -0.06655 -0.06648 3.03854 D26 -1.11429 -0.00211 0.00000 -0.03493 -0.03495 -1.14924 D27 2.90624 -0.00123 0.00000 -0.03307 -0.03308 2.87316 D28 -1.22543 -0.00282 0.00000 -0.06122 -0.06170 -1.28713 D29 0.83844 -0.00153 0.00000 -0.02961 -0.03017 0.80828 D30 -0.58387 0.00222 0.00000 0.07248 0.07274 -0.51113 D31 2.63360 -0.00017 0.00000 0.01811 0.01854 2.65214 D32 3.12387 -0.00092 0.00000 0.00830 0.00801 3.13189 D33 0.05815 -0.00332 0.00000 -0.04607 -0.04618 0.01197 D34 1.13161 0.00498 0.00000 0.00105 0.00082 1.13242 D35 -1.93412 0.00258 0.00000 -0.05332 -0.05338 -1.98749 D36 2.91093 0.00245 0.00000 0.09940 0.09931 3.01024 D37 -0.18610 0.00042 0.00000 0.04635 0.04658 -0.13952 D38 0.25845 0.00122 0.00000 0.06556 0.06585 0.32431 D39 -2.83857 -0.00081 0.00000 0.01251 0.01312 -2.82545 D40 2.51210 -0.00195 0.00000 0.01286 0.01266 2.52476 D41 -1.76092 0.00009 0.00000 0.01644 0.01639 -1.74454 D42 0.31507 0.00151 0.00000 0.02468 0.02452 0.33959 D43 -1.02020 -0.00137 0.00000 0.02202 0.02186 -0.99833 D44 0.98996 0.00066 0.00000 0.02560 0.02559 1.01556 D45 3.06595 0.00209 0.00000 0.03384 0.03373 3.09968 D46 -0.90808 0.00072 0.00000 0.09589 0.09609 -0.81199 D47 3.12418 0.00480 0.00000 0.11235 0.11284 -3.04616 D48 1.09677 0.00480 0.00000 0.11251 0.11281 1.20958 D49 0.92320 -0.01024 0.00000 0.03061 0.03035 0.95356 D50 -1.32772 -0.00616 0.00000 0.04708 0.04710 -1.28061 D51 2.92806 -0.00616 0.00000 0.04723 0.04707 2.97513 D52 2.74099 -0.00228 0.00000 0.04632 0.04543 2.78641 D53 0.49006 0.00180 0.00000 0.06278 0.06218 0.55225 D54 -1.53735 0.00180 0.00000 0.06293 0.06215 -1.47520 D55 0.39108 -0.00455 0.00000 -0.07505 -0.07538 0.31570 D56 2.63482 -0.00470 0.00000 -0.08826 -0.08869 2.54614 D57 -1.59227 -0.00416 0.00000 -0.08841 -0.08864 -1.68091 D58 -1.79444 -0.00189 0.00000 -0.07883 -0.07887 -1.87330 D59 0.44931 -0.00203 0.00000 -0.09204 -0.09217 0.35713 D60 2.50540 -0.00150 0.00000 -0.09219 -0.09212 2.41328 D61 2.46736 -0.00234 0.00000 -0.08045 -0.08059 2.38677 D62 -1.57208 -0.00249 0.00000 -0.09366 -0.09389 -1.66597 D63 0.48401 -0.00196 0.00000 -0.09382 -0.09384 0.39017 D64 0.22675 -0.00245 0.00000 -0.07918 -0.07873 0.14801 D65 -2.87571 -0.00422 0.00000 -0.12536 -0.12512 -3.00083 D66 -0.17886 0.00333 0.00000 0.07557 0.07602 -0.10284 D67 3.03021 0.00143 0.00000 0.02847 0.02817 3.05838 Item Value Threshold Converged? Maximum Force 0.016533 0.000450 NO RMS Force 0.003379 0.000300 NO Maximum Displacement 0.137903 0.001800 NO RMS Displacement 0.041317 0.001200 NO Predicted change in Energy=-4.106721D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.872433 1.045267 1.246408 2 1 0 -1.328753 1.370589 2.112542 3 6 0 -3.266876 1.099378 1.260678 4 1 0 -3.770938 1.503531 2.117984 5 6 0 -3.287600 2.833709 -0.784937 6 1 0 -3.990351 3.343445 -0.168136 7 6 0 -1.919917 2.943650 -0.719289 8 1 0 -1.360346 3.466384 0.018662 9 6 0 -1.218096 0.880926 0.050067 10 1 0 -0.152821 1.012318 0.016410 11 6 0 -3.947867 0.910623 0.083322 12 1 0 -5.003526 1.095810 0.024688 13 6 0 -1.833545 0.057848 -1.063837 14 1 0 -1.603590 0.467487 -2.030746 15 1 0 -1.367031 -0.921836 -1.042679 16 6 0 -3.367948 -0.113512 -0.877561 17 1 0 -3.900107 -0.139539 -1.816779 18 1 0 -3.525085 -1.069824 -0.389616 19 6 0 -1.373756 2.860725 -2.101547 20 6 0 -3.644711 2.567449 -2.210137 21 8 0 -0.274758 3.023969 -2.522935 22 8 0 -4.708243 2.395836 -2.718507 23 8 0 -2.448906 2.516115 -2.930443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073132 0.000000 3 C 1.395565 2.134373 0.000000 4 H 2.138685 2.445807 1.073495 0.000000 5 C 3.054110 3.791199 2.681954 3.229542 0.000000 6 H 3.430472 4.022160 2.756949 2.942750 1.064957 7 C 2.733144 3.292911 3.022566 3.681079 1.373665 8 H 2.762499 2.962717 3.283317 3.751119 2.181824 9 C 1.373461 2.122691 2.389728 3.343789 2.965374 10 H 2.114485 2.430009 3.354567 4.212918 3.713013 11 C 2.382923 3.345006 1.373152 2.126663 2.210903 12 H 3.361383 4.235398 2.131581 2.463209 2.572973 13 C 2.512715 3.473829 2.922771 3.995933 3.146024 14 H 3.338539 4.249467 3.741561 4.794032 3.160211 15 H 3.060203 3.900269 3.605575 4.653060 4.226008 16 C 2.844394 3.911725 2.460363 3.427904 2.949771 17 H 3.859836 4.932739 3.377372 4.265996 3.206254 18 H 3.143476 4.127988 2.737806 3.601480 3.930681 19 C 3.841012 4.470020 4.241557 5.039137 2.323142 20 C 4.172015 5.047939 3.787420 4.458754 1.493190 21 O 4.547062 5.033113 5.193510 6.006092 3.483397 22 O 5.058301 5.984240 4.426314 5.006636 2.438986 23 O 4.465624 5.291377 4.499079 5.315987 2.325397 6 7 8 9 10 6 H 0.000000 7 C 2.179519 0.000000 8 H 2.639495 1.063457 0.000000 9 C 3.714433 2.310691 2.589558 0.000000 10 H 4.493868 2.719177 2.735061 1.073875 0.000000 11 C 2.446153 2.981605 3.637494 2.730136 3.796998 12 H 2.472968 3.671057 4.346541 3.791610 4.851431 13 C 4.031035 2.907581 3.607469 1.515591 2.214222 14 H 4.175773 2.819816 3.640415 2.156228 2.567571 15 H 5.083234 3.918195 4.514750 2.113345 2.517326 16 C 3.583465 3.386456 4.201111 2.543868 3.521891 17 H 3.854523 3.825140 4.777228 3.423397 4.327760 18 H 4.443250 4.335115 5.042813 3.053022 3.984010 19 C 3.289022 1.488558 2.205060 2.928016 3.064806 20 C 2.211652 2.310643 3.315713 3.720395 4.423713 21 O 4.410530 2.442568 2.798919 3.478916 3.241894 22 O 2.813845 3.474441 4.454950 4.705431 5.490516 23 O 3.269689 2.313399 3.284082 3.615546 4.027077 11 12 13 14 15 11 C 0.000000 12 H 1.073382 0.000000 13 C 2.552167 3.508708 0.000000 14 H 3.187678 4.022333 1.074987 0.000000 15 H 3.359539 4.293515 1.085295 1.721179 0.000000 16 C 1.519360 2.225226 1.555138 2.186401 2.164329 17 H 2.171521 2.476817 2.208294 2.385005 2.761828 18 H 2.079563 2.654695 2.141851 2.957833 2.259555 19 C 3.899052 4.561911 3.023966 2.405291 3.927979 20 C 2.845511 3.001091 3.300367 2.933972 4.327343 21 O 4.974992 5.706964 3.654676 2.922951 4.353573 22 O 3.261024 3.049980 4.058080 3.718926 4.997905 23 O 3.729246 4.156459 3.147375 2.391838 4.068614 16 17 18 19 20 16 C 0.000000 17 H 1.079815 0.000000 18 H 1.085042 1.744381 0.000000 19 C 3.784313 3.932573 4.796680 0.000000 20 C 3.006644 2.747315 4.069197 2.292387 0.000000 21 O 4.703069 4.863085 5.645779 1.188282 3.415089 22 O 3.388554 2.809684 4.339861 3.422801 1.191215 23 O 3.460332 3.224707 4.524702 1.400632 1.396934 21 22 23 21 O 0.000000 22 O 4.482030 0.000000 23 O 2.269559 2.272441 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.161730 1.085075 -0.551450 2 1 0 -2.611514 1.807611 -1.205092 3 6 0 -2.334431 -0.273420 -0.820277 4 1 0 -2.876598 -0.573540 -1.696848 5 6 0 0.305686 -0.613103 -1.147803 6 1 0 -0.008195 -1.150295 -2.012116 7 6 0 0.501541 0.743814 -1.061946 8 1 0 0.269348 1.466521 -1.806743 9 6 0 -1.187627 1.476780 0.334036 10 1 0 -0.940189 2.519064 0.409050 11 6 0 -1.572829 -1.185540 -0.132131 12 1 0 -1.565961 -2.220363 -0.417159 13 6 0 -0.824779 0.608332 1.521956 14 1 0 0.225895 0.660873 1.743140 15 1 0 -1.327773 1.017734 2.392157 16 6 0 -1.283617 -0.864394 1.324466 17 1 0 -0.604644 -1.574660 1.772261 18 1 0 -2.240117 -0.970307 1.825669 19 6 0 1.658236 0.996675 -0.159769 20 6 0 1.270556 -1.262109 -0.211089 21 8 0 2.244659 1.995885 0.104244 22 8 0 1.443212 -2.413456 0.041068 23 8 0 1.993844 -0.239341 0.407154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2106283 0.8747342 0.6738005 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.6716959906 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.003349 0.000561 0.012209 Ang= -1.45 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.600458489 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219303 0.000080710 0.000009409 2 1 0.000534052 -0.000358815 -0.000294397 3 6 -0.001433842 0.001596788 0.001451931 4 1 0.000431461 -0.000320472 0.000393539 5 6 -0.002507298 0.000696771 -0.006349863 6 1 0.000260562 -0.001407947 0.000389138 7 6 0.005413583 -0.000344801 -0.003581001 8 1 -0.000369580 -0.000505351 0.000947982 9 6 -0.000709377 0.002347499 0.003566345 10 1 -0.000101590 0.001219749 -0.001943301 11 6 0.002659018 0.001112681 0.000883652 12 1 0.000004732 -0.001197544 0.000700841 13 6 -0.000433511 0.000287854 -0.004039324 14 1 0.000326357 0.000804368 -0.001737957 15 1 -0.001041809 -0.000030898 0.001881936 16 6 0.001578431 -0.002214607 0.002750071 17 1 0.001740964 0.003038495 -0.001131773 18 1 -0.002559797 -0.000992183 -0.002176588 19 6 -0.006772007 -0.004111531 0.007155462 20 6 0.000729310 -0.001039200 0.002071172 21 8 0.003545093 0.000181215 -0.001412867 22 8 0.001145622 -0.000019833 -0.000994092 23 8 -0.002221068 0.001177054 0.001459684 ------------------------------------------------------------------- Cartesian Forces: Max 0.007155462 RMS 0.002241085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008265020 RMS 0.001907813 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.30469 -0.00507 0.00616 0.01094 0.01419 Eigenvalues --- 0.01487 0.01546 0.02107 0.02279 0.02824 Eigenvalues --- 0.03033 0.03462 0.03558 0.04091 0.04409 Eigenvalues --- 0.04618 0.04754 0.05025 0.05392 0.05619 Eigenvalues --- 0.06372 0.07090 0.07441 0.08225 0.08440 Eigenvalues --- 0.08751 0.09795 0.10082 0.12170 0.12289 Eigenvalues --- 0.13336 0.13751 0.14167 0.15903 0.16848 Eigenvalues --- 0.17931 0.20819 0.22007 0.24170 0.24735 Eigenvalues --- 0.25653 0.28012 0.29611 0.32300 0.33718 Eigenvalues --- 0.37695 0.38006 0.38154 0.39734 0.39919 Eigenvalues --- 0.40088 0.40351 0.40544 0.40656 0.40706 Eigenvalues --- 0.43337 0.44704 0.45638 0.52112 0.63754 Eigenvalues --- 0.70267 0.80411 0.80474 Eigenvectors required to have negative eigenvalues: R8 R7 D49 D9 A22 1 -0.60436 0.25179 -0.22955 0.22410 0.19958 D12 D8 D51 A10 R2 1 0.19137 -0.15130 -0.14249 -0.14177 -0.13662 RFO step: Lambda0=4.366137049D-04 Lambda=-9.39799524D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11651384 RMS(Int)= 0.00931671 Iteration 2 RMS(Cart)= 0.01020022 RMS(Int)= 0.00106501 Iteration 3 RMS(Cart)= 0.00012692 RMS(Int)= 0.00105737 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00105737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02793 -0.00008 0.00000 -0.00081 -0.00081 2.02712 R2 2.63724 -0.00003 0.00000 0.01301 0.01347 2.65070 R3 2.59547 -0.00026 0.00000 -0.00734 -0.00669 2.58878 R4 2.02861 -0.00001 0.00000 -0.00151 -0.00151 2.02710 R5 2.59488 0.00116 0.00000 -0.00212 -0.00232 2.59256 R6 2.01248 -0.00062 0.00000 -0.00654 -0.00654 2.00594 R7 2.59585 0.00170 0.00000 0.02427 0.02466 2.62051 R8 4.17800 -0.00478 0.00000 0.10151 0.10151 4.27951 R9 2.82172 -0.00255 0.00000 -0.02984 -0.02937 2.79235 R10 2.00964 0.00021 0.00000 -0.00241 -0.00241 2.00723 R11 2.81297 -0.00589 0.00000 -0.14143 -0.14169 2.67128 R12 2.02933 0.00011 0.00000 0.00027 0.00027 2.02960 R13 2.86405 0.00187 0.00000 0.01933 0.01931 2.88337 R14 2.02840 -0.00025 0.00000 0.00115 0.00115 2.02955 R15 2.87117 -0.00023 0.00000 0.00312 0.00283 2.87401 R16 2.03143 0.00194 0.00000 0.00980 0.00980 2.04123 R17 2.05091 -0.00038 0.00000 -0.00227 -0.00227 2.04864 R18 2.93879 -0.00112 0.00000 0.00379 0.00328 2.94206 R19 2.04055 0.00005 0.00000 -0.00045 -0.00045 2.04010 R20 2.05043 0.00027 0.00000 -0.00090 -0.00090 2.04954 R21 2.24553 0.00380 0.00000 0.01610 0.01610 2.26163 R22 2.64681 -0.00014 0.00000 -0.01561 -0.01611 2.63070 R23 2.25107 -0.00060 0.00000 -0.00884 -0.00884 2.24223 R24 2.63982 -0.00291 0.00000 -0.01934 -0.01947 2.62036 A1 2.07855 0.00107 0.00000 0.01740 0.01793 2.09648 A2 2.09201 -0.00055 0.00000 -0.00565 -0.00542 2.08659 A3 2.08240 -0.00091 0.00000 -0.01010 -0.01064 2.07177 A4 2.08511 -0.00042 0.00000 0.00000 0.00094 2.08605 A5 2.07309 -0.00164 0.00000 -0.00824 -0.00982 2.06327 A6 2.09859 0.00184 0.00000 0.00987 0.01059 2.10917 A7 2.20313 0.00021 0.00000 -0.01016 -0.01332 2.18981 A8 1.56261 0.00275 0.00000 -0.00153 -0.00205 1.56056 A9 2.07184 -0.00013 0.00000 0.04561 0.04483 2.11667 A10 1.92643 -0.00544 0.00000 -0.07771 -0.07810 1.84834 A11 1.87340 0.00124 0.00000 0.01905 0.01722 1.89062 A12 1.71965 0.00008 0.00000 -0.01575 -0.01530 1.70436 A13 2.20980 0.00002 0.00000 -0.02636 -0.02709 2.18271 A14 1.89280 -0.00136 0.00000 -0.01039 -0.01081 1.88199 A15 2.06996 0.00172 0.00000 0.05511 0.05543 2.12538 A16 2.07746 0.00065 0.00000 0.03642 0.03692 2.11438 A17 2.10796 0.00149 0.00000 0.00037 -0.00195 2.10601 A18 2.03335 -0.00183 0.00000 -0.04180 -0.04020 1.99315 A19 1.63990 0.00172 0.00000 0.03414 0.03624 1.67614 A20 2.10699 -0.00148 0.00000 -0.01676 -0.01660 2.09038 A21 2.03266 0.00307 0.00000 0.05661 0.05628 2.08894 A22 1.69329 0.00440 0.00000 0.00379 0.00241 1.69570 A23 1.79667 -0.00827 0.00000 -0.07591 -0.07701 1.71966 A24 2.04556 -0.00071 0.00000 -0.02289 -0.02335 2.02221 A25 1.94686 -0.00028 0.00000 -0.02416 -0.02245 1.92441 A26 1.87690 0.00034 0.00000 -0.00899 -0.00825 1.86865 A27 1.95247 -0.00021 0.00000 0.01368 0.00975 1.96222 A28 1.84374 0.00067 0.00000 0.01252 0.01186 1.85560 A29 1.93991 0.00007 0.00000 0.01007 0.01063 1.95054 A30 1.89897 -0.00054 0.00000 -0.00351 -0.00177 1.89720 A31 1.95851 -0.00169 0.00000 -0.00237 -0.00781 1.95071 A32 1.95867 0.00067 0.00000 -0.00653 -0.00652 1.95216 A33 1.82803 0.00066 0.00000 0.02128 0.02220 1.85023 A34 1.96571 -0.00143 0.00000 -0.04892 -0.04761 1.91810 A35 1.86907 0.00249 0.00000 0.05321 0.05424 1.92331 A36 1.87395 -0.00035 0.00000 -0.00775 -0.00761 1.86634 A37 2.29292 -0.00029 0.00000 0.00396 0.00442 2.29734 A38 1.85626 0.00086 0.00000 0.03160 0.03064 1.88690 A39 2.13398 -0.00056 0.00000 -0.03567 -0.03526 2.09872 A40 2.27385 0.00232 0.00000 0.00378 0.00367 2.27752 A41 1.86919 -0.00144 0.00000 -0.03744 -0.03745 1.83173 A42 2.13995 -0.00089 0.00000 0.03409 0.03398 2.17393 A43 1.92080 0.00087 0.00000 0.01181 0.01066 1.93146 D1 0.04567 0.00099 0.00000 -0.01957 -0.01935 0.02632 D2 2.94313 0.00028 0.00000 -0.01077 -0.01002 2.93311 D3 -2.83403 0.00272 0.00000 -0.02573 -0.02666 -2.86069 D4 0.06342 0.00201 0.00000 -0.01693 -0.01733 0.04609 D5 0.07746 0.00015 0.00000 -0.02218 -0.02147 0.05599 D6 2.82811 0.00065 0.00000 -0.04583 -0.04549 2.78262 D7 2.95512 -0.00134 0.00000 -0.01248 -0.01064 2.94447 D8 -0.57742 -0.00084 0.00000 -0.03613 -0.03466 -0.61208 D9 -1.21823 0.00704 0.00000 0.03664 0.03533 -1.18290 D10 -2.97368 0.00106 0.00000 0.01414 0.01372 -2.95996 D11 0.64180 -0.00077 0.00000 -0.01888 -0.01982 0.62198 D12 1.67729 0.00599 0.00000 0.04406 0.04335 1.72064 D13 -0.07816 0.00002 0.00000 0.02156 0.02174 -0.05642 D14 -2.74587 -0.00182 0.00000 -0.01145 -0.01180 -2.75766 D15 0.12503 -0.00091 0.00000 -0.10175 -0.10135 0.02368 D16 -2.51439 -0.00214 0.00000 -0.15747 -0.15595 -2.67035 D17 -1.71015 -0.00013 0.00000 -0.02693 -0.02802 -1.73818 D18 1.93361 -0.00136 0.00000 -0.08266 -0.08262 1.85099 D19 2.71667 0.00154 0.00000 0.01585 0.01495 2.73163 D20 0.07725 0.00031 0.00000 -0.03988 -0.03965 0.03760 D21 -1.33344 0.00075 0.00000 0.09983 0.09861 -1.23483 D22 0.78945 0.00025 0.00000 0.08973 0.08925 0.87871 D23 2.88486 -0.00129 0.00000 0.04580 0.04648 2.93135 D24 0.91564 0.00071 0.00000 0.06544 0.06437 0.98001 D25 3.03854 0.00021 0.00000 0.05534 0.05502 3.09355 D26 -1.14924 -0.00134 0.00000 0.01141 0.01225 -1.13700 D27 2.87316 0.00042 0.00000 0.05501 0.05464 2.92780 D28 -1.28713 -0.00008 0.00000 0.04490 0.04528 -1.24185 D29 0.80828 -0.00162 0.00000 0.00098 0.00251 0.81079 D30 -0.51113 0.00041 0.00000 0.09723 0.09809 -0.41304 D31 2.65214 0.00128 0.00000 0.07399 0.07560 2.72775 D32 3.13189 -0.00190 0.00000 0.00986 0.00862 3.14051 D33 0.01197 -0.00104 0.00000 -0.01338 -0.01386 -0.00189 D34 1.13242 0.00362 0.00000 0.09533 0.09492 1.22734 D35 -1.98749 0.00448 0.00000 0.07208 0.07244 -1.91506 D36 3.01024 0.00028 0.00000 0.09566 0.09513 3.10538 D37 -0.13952 0.00065 0.00000 0.08028 0.07992 -0.05960 D38 0.32431 -0.00037 0.00000 0.07026 0.06929 0.39360 D39 -2.82545 0.00001 0.00000 0.05487 0.05408 -2.77137 D40 2.52476 -0.00056 0.00000 0.14378 0.14381 2.66857 D41 -1.74454 0.00029 0.00000 0.14057 0.14146 -1.60307 D42 0.33959 -0.00028 0.00000 0.13857 0.13970 0.47929 D43 -0.99833 0.00044 0.00000 0.13724 0.13737 -0.86096 D44 1.01556 0.00129 0.00000 0.13403 0.13502 1.15057 D45 3.09968 0.00072 0.00000 0.13203 0.13326 -3.05024 D46 -0.81199 -0.00054 0.00000 0.12724 0.12784 -0.68415 D47 -3.04616 0.00227 0.00000 0.20156 0.20287 -2.84329 D48 1.20958 0.00197 0.00000 0.20156 0.20222 1.41180 D49 0.95356 -0.00209 0.00000 0.14390 0.14251 1.09606 D50 -1.28061 0.00072 0.00000 0.21822 0.21754 -1.06308 D51 2.97513 0.00042 0.00000 0.21821 0.21688 -3.09117 D52 2.78641 -0.00204 0.00000 0.09472 0.09478 2.88120 D53 0.55225 0.00076 0.00000 0.16904 0.16981 0.72206 D54 -1.47520 0.00047 0.00000 0.16903 0.16916 -1.30604 D55 0.31570 0.00032 0.00000 -0.17915 -0.17864 0.13706 D56 2.54614 -0.00139 0.00000 -0.23120 -0.23087 2.31527 D57 -1.68091 -0.00106 0.00000 -0.23474 -0.23460 -1.91551 D58 -1.87330 0.00079 0.00000 -0.16543 -0.16460 -2.03790 D59 0.35713 -0.00092 0.00000 -0.21747 -0.21683 0.14031 D60 2.41328 -0.00058 0.00000 -0.22101 -0.22056 2.19272 D61 2.38677 0.00026 0.00000 -0.18422 -0.18408 2.20269 D62 -1.66597 -0.00145 0.00000 -0.23627 -0.23632 -1.90229 D63 0.39017 -0.00111 0.00000 -0.23981 -0.24004 0.15013 D64 0.14801 -0.00106 0.00000 -0.08572 -0.08794 0.06007 D65 -3.00083 -0.00072 0.00000 -0.09918 -0.10092 -3.10175 D66 -0.10284 0.00150 0.00000 0.06828 0.06711 -0.03573 D67 3.05838 0.00224 0.00000 0.04759 0.04674 3.10512 Item Value Threshold Converged? Maximum Force 0.008265 0.000450 NO RMS Force 0.001908 0.000300 NO Maximum Displacement 0.680637 0.001800 NO RMS Displacement 0.118484 0.001200 NO Predicted change in Energy=-9.141571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864100 1.084468 1.286766 2 1 0 -1.324913 1.411880 2.154391 3 6 0 -3.266674 1.068070 1.294331 4 1 0 -3.794575 1.407869 2.164119 5 6 0 -3.309706 2.867654 -0.808921 6 1 0 -3.955598 3.366063 -0.129815 7 6 0 -1.923848 2.894103 -0.767935 8 1 0 -1.344638 3.402039 -0.036672 9 6 0 -1.211275 0.973600 0.087509 10 1 0 -0.156351 1.159736 0.010017 11 6 0 -3.919688 0.885903 0.101616 12 1 0 -4.981894 1.034879 0.047038 13 6 0 -1.775526 0.098341 -1.027679 14 1 0 -1.454061 0.466408 -1.990988 15 1 0 -1.333821 -0.885199 -0.914525 16 6 0 -3.324445 -0.038056 -0.949572 17 1 0 -3.757717 0.130044 -1.923995 18 1 0 -3.597171 -1.044708 -0.651984 19 6 0 -1.447920 2.687926 -2.082923 20 6 0 -3.728077 2.583380 -2.197303 21 8 0 -0.339004 2.663791 -2.532428 22 8 0 -4.811562 2.473562 -2.668334 23 8 0 -2.544639 2.458595 -2.909100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072704 0.000000 3 C 1.402691 2.151359 0.000000 4 H 2.145010 2.469685 1.072694 0.000000 5 C 3.108285 3.852259 2.768398 3.347393 0.000000 6 H 3.403930 3.994613 2.789907 3.020361 1.061496 7 C 2.738640 3.331021 3.064396 3.782255 1.386716 8 H 2.718909 2.960047 3.303515 3.849985 2.177941 9 C 1.369923 2.115893 2.385374 3.342804 2.965543 10 H 2.133579 2.455087 3.366300 4.235375 3.678491 11 C 2.381061 3.350134 1.371926 2.131202 2.264618 12 H 3.355596 4.237520 2.121042 2.455785 2.624489 13 C 2.517330 3.471888 2.925000 3.997374 3.173430 14 H 3.360625 4.253794 3.800116 4.860994 3.256790 15 H 3.001078 3.833393 3.525653 4.559772 4.242544 16 C 2.897219 3.966741 2.502389 3.465082 2.909150 17 H 3.847818 4.918829 3.388014 4.283325 2.989752 18 H 3.360905 4.367348 2.891574 3.739591 3.926047 19 C 3.754875 4.426991 4.163850 5.018236 2.263102 20 C 4.226096 5.107333 3.834132 4.517549 1.477650 21 O 4.405272 4.950310 5.075595 5.964551 3.440509 22 O 5.124445 6.045045 4.479375 5.051987 2.422457 23 O 4.467287 5.312466 4.485948 5.329533 2.272313 6 7 8 9 10 6 H 0.000000 7 C 2.181273 0.000000 8 H 2.612869 1.062182 0.000000 9 C 3.647248 2.219883 2.435267 0.000000 10 H 4.395647 2.595628 2.538135 1.074019 0.000000 11 C 2.491193 2.961817 3.602908 2.709869 3.774398 12 H 2.553229 3.670496 4.340517 3.771334 4.827300 13 C 4.029501 2.811717 3.475943 1.525812 2.196611 14 H 4.257893 2.758670 3.528350 2.153216 2.483702 15 H 5.055958 3.827890 4.376203 2.115236 2.534359 16 C 3.557862 3.254569 4.072748 2.562123 3.520275 17 H 3.705410 3.512773 4.482287 3.352925 4.215508 18 H 4.456010 4.281085 5.022557 3.211374 4.139694 19 C 3.250069 1.413580 2.169739 2.775912 2.895499 20 C 2.222356 2.322688 3.319535 3.761124 4.433537 21 O 4.398351 2.382899 2.790181 3.237542 2.959658 22 O 2.823706 3.482422 4.450537 4.775629 5.529077 23 O 3.246341 2.271483 3.252835 3.600381 3.989011 11 12 13 14 15 11 C 0.000000 12 H 1.073990 0.000000 13 C 2.548135 3.508976 0.000000 14 H 3.261024 4.113673 1.080174 0.000000 15 H 3.294852 4.233171 1.084093 1.732071 0.000000 16 C 1.520858 2.211687 1.556874 2.199401 2.163669 17 H 2.168100 2.490443 2.175654 2.329047 2.815141 18 H 2.097424 2.594373 2.183140 2.944371 2.284103 19 C 3.758874 4.445027 2.815460 2.223428 3.761036 20 C 2.864118 3.001163 3.369850 3.113725 4.405566 21 O 4.787522 5.555486 3.302938 2.522896 4.025246 22 O 3.314925 3.077673 4.189384 3.969922 5.143131 23 O 3.664496 4.087289 3.114816 2.449715 4.077422 16 17 18 19 20 16 C 0.000000 17 H 1.079575 0.000000 18 H 1.084567 1.738915 0.000000 19 C 3.498115 3.450099 4.538659 0.000000 20 C 2.931156 2.468691 3.945651 2.285416 0.000000 21 O 4.326461 4.298566 5.282489 1.196800 3.406551 22 O 3.387312 2.675202 4.233040 3.420928 1.186538 23 O 3.268197 2.804308 4.298317 1.392105 1.386633 21 22 23 21 O 0.000000 22 O 4.478664 0.000000 23 O 2.246957 2.279722 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312990 0.749437 -0.592441 2 1 0 -2.890103 1.332093 -1.283923 3 6 0 -2.329843 -0.651189 -0.666630 4 1 0 -2.903968 -1.132986 -1.434045 5 6 0 0.397998 -0.669684 -1.138400 6 1 0 0.068696 -1.267274 -1.951555 7 6 0 0.378259 0.716321 -1.098633 8 1 0 0.010736 1.343767 -1.872885 9 6 0 -1.338477 1.357064 0.154422 10 1 0 -1.175172 2.417085 0.097836 11 6 0 -1.399262 -1.350459 0.059470 12 1 0 -1.277622 -2.404891 -0.104332 13 6 0 -0.829056 0.713542 1.440685 14 1 0 0.187366 1.022371 1.636354 15 1 0 -1.428962 1.107926 2.252985 16 6 0 -0.968127 -0.837024 1.424577 17 1 0 -0.045541 -1.292113 1.752010 18 1 0 -1.739314 -1.151054 2.119516 19 6 0 1.403181 1.138810 -0.221566 20 6 0 1.444761 -1.146202 -0.210678 21 8 0 1.778572 2.230106 0.095431 22 8 0 1.791732 -2.248390 0.058886 23 8 0 1.994097 0.005958 0.331084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2150096 0.9107884 0.6892465 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.8722388897 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996944 0.034433 -0.016445 -0.068161 Ang= 8.96 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.597541849 A.U. after 16 cycles NFock= 16 Conv=0.30D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004875726 0.000690339 0.001090314 2 1 -0.001190302 0.000547928 0.000903392 3 6 0.009084025 -0.000123332 -0.003250783 4 1 -0.000553339 -0.000256011 -0.000313688 5 6 0.007375191 -0.005638251 0.016783631 6 1 -0.002376440 0.000993504 -0.000746631 7 6 -0.027584069 0.007468446 0.039528237 8 1 0.001204766 0.003064662 -0.002784316 9 6 0.000021093 -0.005122335 -0.009696758 10 1 0.000311871 0.000723048 0.002820775 11 6 -0.006179491 0.003052202 -0.003243866 12 1 -0.000370329 -0.000832248 0.000513221 13 6 0.000953207 -0.002617077 0.002306086 14 1 -0.001018439 -0.006190731 0.002013102 15 1 0.000538913 0.000034977 0.001084495 16 6 0.003235524 0.004744448 -0.000475155 17 1 -0.003537511 -0.000257245 0.001517973 18 1 0.002195579 -0.000420746 -0.000376434 19 6 0.028654764 0.000260919 -0.042584480 20 6 0.009047391 0.007981968 0.011860174 21 8 -0.002162375 0.001387556 0.003296844 22 8 -0.005730199 -0.002456782 -0.008541085 23 8 -0.007044103 -0.007035238 -0.011705047 ------------------------------------------------------------------- Cartesian Forces: Max 0.042584480 RMS 0.009690678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043173901 RMS 0.005666467 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.30468 -0.01002 0.00699 0.01094 0.01434 Eigenvalues --- 0.01515 0.01636 0.02116 0.02275 0.02831 Eigenvalues --- 0.03037 0.03487 0.03779 0.04112 0.04423 Eigenvalues --- 0.04609 0.04735 0.05032 0.05479 0.05751 Eigenvalues --- 0.06351 0.07099 0.07496 0.08175 0.08494 Eigenvalues --- 0.08810 0.09985 0.10111 0.12156 0.12707 Eigenvalues --- 0.13518 0.14007 0.14705 0.16785 0.16958 Eigenvalues --- 0.18271 0.20947 0.22149 0.24495 0.24828 Eigenvalues --- 0.25890 0.28432 0.29863 0.32409 0.33812 Eigenvalues --- 0.37747 0.38012 0.38201 0.39740 0.39920 Eigenvalues --- 0.40089 0.40356 0.40556 0.40665 0.40709 Eigenvalues --- 0.43427 0.44689 0.45726 0.52481 0.63984 Eigenvalues --- 0.70579 0.80457 0.80491 Eigenvectors required to have negative eigenvalues: R8 R7 D49 D9 A22 1 -0.60816 0.24935 -0.23743 0.22326 0.19782 D12 D51 D8 R2 A10 1 0.18964 -0.15571 -0.14694 -0.13681 -0.13571 RFO step: Lambda0=1.153830807D-03 Lambda=-2.47345844D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.06975249 RMS(Int)= 0.00343331 Iteration 2 RMS(Cart)= 0.00438581 RMS(Int)= 0.00050545 Iteration 3 RMS(Cart)= 0.00000927 RMS(Int)= 0.00050539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02712 0.00030 0.00000 0.00036 0.00036 2.02748 R2 2.65070 -0.00423 0.00000 -0.01945 -0.01891 2.63179 R3 2.58878 0.00409 0.00000 0.01262 0.01283 2.60161 R4 2.02710 -0.00006 0.00000 -0.00045 -0.00045 2.02665 R5 2.59256 -0.00265 0.00000 0.00840 0.00870 2.60126 R6 2.00594 0.00143 0.00000 0.00221 0.00221 2.00815 R7 2.62051 -0.00729 0.00000 -0.00995 -0.01004 2.61047 R8 4.27951 0.00359 0.00000 -0.10848 -0.10848 4.17103 R9 2.79235 0.00642 0.00000 0.00295 0.00281 2.79516 R10 2.00723 0.00021 0.00000 0.00411 0.00411 2.01135 R11 2.67128 0.04317 0.00000 0.22374 0.22382 2.89509 R12 2.02960 0.00023 0.00000 0.00071 0.00071 2.03031 R13 2.88337 -0.00256 0.00000 0.00175 0.00148 2.88485 R14 2.02955 0.00022 0.00000 0.00074 0.00074 2.03029 R15 2.87401 0.00078 0.00000 -0.00474 -0.00488 2.86913 R16 2.04123 -0.00421 0.00000 -0.00183 -0.00183 2.03941 R17 2.04864 0.00030 0.00000 -0.00062 -0.00062 2.04802 R18 2.94206 -0.00180 0.00000 0.00031 -0.00023 2.94183 R19 2.04010 0.00001 0.00000 0.00028 0.00028 2.04038 R20 2.04954 -0.00026 0.00000 -0.00055 -0.00055 2.04898 R21 2.26163 -0.00327 0.00000 0.00235 0.00235 2.26397 R22 2.63070 0.00653 0.00000 0.00502 0.00518 2.63587 R23 2.24223 0.00885 0.00000 0.02796 0.02796 2.27019 R24 2.62036 0.00671 0.00000 0.00473 0.00473 2.62508 A1 2.09648 -0.00318 0.00000 -0.00275 -0.00238 2.09411 A2 2.08659 0.00103 0.00000 0.00519 0.00552 2.09211 A3 2.07177 0.00307 0.00000 0.00158 0.00070 2.07247 A4 2.08605 0.00172 0.00000 0.00276 0.00309 2.08914 A5 2.06327 0.00089 0.00000 -0.00336 -0.00409 2.05918 A6 2.10917 -0.00225 0.00000 -0.00075 -0.00038 2.10880 A7 2.18981 -0.00052 0.00000 0.02537 0.02486 2.21467 A8 1.56056 -0.00545 0.00000 0.01412 0.01322 1.57378 A9 2.11667 0.00096 0.00000 -0.03184 -0.03165 2.08502 A10 1.84834 0.01215 0.00000 0.02588 0.02555 1.87389 A11 1.89062 -0.00240 0.00000 -0.00062 -0.00043 1.89019 A12 1.70436 -0.00161 0.00000 -0.03005 -0.03007 1.67429 A13 2.18271 0.00049 0.00000 0.01358 0.01260 2.19531 A14 1.88199 0.00196 0.00000 -0.01779 -0.01857 1.86343 A15 2.12538 -0.00305 0.00000 -0.02289 -0.02325 2.10213 A16 2.11438 -0.00214 0.00000 -0.01260 -0.01235 2.10203 A17 2.10601 -0.00196 0.00000 -0.02028 -0.02208 2.08393 A18 1.99315 0.00370 0.00000 0.01249 0.01243 2.00559 A19 1.67614 -0.00839 0.00000 -0.01351 -0.01356 1.66257 A20 2.09038 0.00452 0.00000 0.00651 0.00684 2.09722 A21 2.08894 -0.00513 0.00000 0.00457 0.00394 2.09288 A22 1.69570 -0.00628 0.00000 0.00108 0.00113 1.69683 A23 1.71966 0.01863 0.00000 0.02223 0.02239 1.74205 A24 2.02221 -0.00090 0.00000 -0.01494 -0.01469 2.00752 A25 1.92441 0.00209 0.00000 0.01356 0.01436 1.93876 A26 1.86865 0.00129 0.00000 -0.01225 -0.01151 1.85714 A27 1.96222 -0.00317 0.00000 -0.00592 -0.00844 1.95378 A28 1.85560 -0.00141 0.00000 -0.00123 -0.00151 1.85409 A29 1.95054 0.00005 0.00000 0.00577 0.00671 1.95724 A30 1.89720 0.00130 0.00000 -0.00078 -0.00050 1.89670 A31 1.95071 0.00631 0.00000 0.00966 0.00735 1.95806 A32 1.95216 -0.00217 0.00000 -0.01703 -0.01631 1.93585 A33 1.85023 -0.00256 0.00000 0.00100 0.00158 1.85181 A34 1.91810 0.00128 0.00000 0.01381 0.01473 1.93283 A35 1.92331 -0.00416 0.00000 -0.00128 -0.00083 1.92248 A36 1.86634 0.00080 0.00000 -0.00743 -0.00785 1.85849 A37 2.29734 0.00098 0.00000 -0.02682 -0.02696 2.27039 A38 1.88690 -0.00755 0.00000 -0.03426 -0.03411 1.85279 A39 2.09872 0.00657 0.00000 0.06141 0.06128 2.15999 A40 2.27752 0.00078 0.00000 0.02873 0.02876 2.30628 A41 1.83173 0.01133 0.00000 0.05269 0.05239 1.88412 A42 2.17393 -0.01212 0.00000 -0.08141 -0.08134 2.09259 A43 1.93146 -0.00346 0.00000 -0.00119 -0.00108 1.93038 D1 0.02632 -0.00273 0.00000 -0.00804 -0.00800 0.01833 D2 2.93311 -0.00132 0.00000 -0.01447 -0.01439 2.91871 D3 -2.86069 -0.00693 0.00000 -0.02651 -0.02636 -2.88705 D4 0.04609 -0.00552 0.00000 -0.03293 -0.03276 0.01334 D5 0.05599 -0.00165 0.00000 -0.00122 -0.00149 0.05450 D6 2.78262 -0.00193 0.00000 -0.05635 -0.05588 2.72674 D7 2.94447 0.00190 0.00000 0.01596 0.01568 2.96015 D8 -0.61208 0.00162 0.00000 -0.03917 -0.03871 -0.65079 D9 -1.18290 -0.01403 0.00000 -0.00047 -0.00045 -1.18335 D10 -2.95996 -0.00259 0.00000 0.00498 0.00498 -2.95498 D11 0.62198 0.00151 0.00000 0.01855 0.01855 0.64053 D12 1.72064 -0.01204 0.00000 -0.00650 -0.00644 1.71420 D13 -0.05642 -0.00060 0.00000 -0.00105 -0.00101 -0.05743 D14 -2.75766 0.00350 0.00000 0.01252 0.01255 -2.74511 D15 0.02368 0.00065 0.00000 -0.05729 -0.05726 -0.03358 D16 -2.67035 0.00276 0.00000 0.01123 0.01189 -2.65846 D17 -1.73818 -0.00153 0.00000 -0.10671 -0.10717 -1.84534 D18 1.85099 0.00058 0.00000 -0.03818 -0.03802 1.81297 D19 2.73163 -0.00383 0.00000 -0.08352 -0.08376 2.64787 D20 0.03760 -0.00172 0.00000 -0.01500 -0.01461 0.02299 D21 -1.23483 -0.00327 0.00000 0.00229 0.00180 -1.23302 D22 0.87871 -0.00164 0.00000 0.00635 0.00622 0.88493 D23 2.93135 0.00005 0.00000 -0.00397 -0.00369 2.92765 D24 0.98001 -0.00327 0.00000 0.03929 0.03919 1.01920 D25 3.09355 -0.00165 0.00000 0.04335 0.04361 3.13716 D26 -1.13700 0.00004 0.00000 0.03303 0.03369 -1.10330 D27 2.92780 -0.00330 0.00000 0.03448 0.03394 2.96174 D28 -1.24185 -0.00167 0.00000 0.03854 0.03836 -1.20349 D29 0.81079 0.00002 0.00000 0.02822 0.02844 0.83923 D30 -0.41304 -0.00089 0.00000 -0.00047 -0.00076 -0.41380 D31 2.72775 -0.00133 0.00000 0.02142 0.02176 2.74950 D32 3.14051 0.00375 0.00000 0.00793 0.00745 -3.13523 D33 -0.00189 0.00331 0.00000 0.02982 0.02997 0.02808 D34 1.22734 -0.00817 0.00000 -0.00799 -0.00819 1.21915 D35 -1.91506 -0.00861 0.00000 0.01390 0.01433 -1.90073 D36 3.10538 -0.00027 0.00000 -0.02443 -0.02410 3.08127 D37 -0.05960 -0.00072 0.00000 -0.00673 -0.00633 -0.06592 D38 0.39360 0.00072 0.00000 0.03014 0.02956 0.42317 D39 -2.77137 0.00027 0.00000 0.04784 0.04734 -2.72403 D40 2.66857 0.00090 0.00000 0.13496 0.13460 2.80318 D41 -1.60307 0.00102 0.00000 0.13369 0.13371 -1.46936 D42 0.47929 0.00160 0.00000 0.12136 0.12102 0.60032 D43 -0.86096 -0.00057 0.00000 0.07842 0.07808 -0.78288 D44 1.15057 -0.00045 0.00000 0.07715 0.07719 1.22777 D45 -3.05024 0.00013 0.00000 0.06482 0.06450 -2.98574 D46 -0.68415 0.00173 0.00000 0.06799 0.06824 -0.61591 D47 -2.84329 -0.00305 0.00000 0.05539 0.05571 -2.78757 D48 1.41180 -0.00138 0.00000 0.07249 0.07241 1.48421 D49 1.09606 0.00185 0.00000 0.06692 0.06714 1.16320 D50 -1.06308 -0.00293 0.00000 0.05432 0.05461 -1.00847 D51 -3.09117 -0.00126 0.00000 0.07142 0.07131 -3.01987 D52 2.88120 0.00429 0.00000 0.07603 0.07616 2.95735 D53 0.72206 -0.00048 0.00000 0.06343 0.06363 0.78569 D54 -1.30604 0.00119 0.00000 0.08054 0.08033 -1.22571 D55 0.13706 -0.00340 0.00000 -0.12732 -0.12748 0.00958 D56 2.31527 -0.00073 0.00000 -0.13224 -0.13234 2.18292 D57 -1.91551 -0.00147 0.00000 -0.13376 -0.13353 -2.04903 D58 -2.03790 -0.00376 0.00000 -0.14525 -0.14527 -2.18317 D59 0.14031 -0.00109 0.00000 -0.15018 -0.15013 -0.00983 D60 2.19272 -0.00184 0.00000 -0.15170 -0.15132 2.04140 D61 2.20269 -0.00287 0.00000 -0.14662 -0.14704 2.05565 D62 -1.90229 -0.00020 0.00000 -0.15155 -0.15191 -2.05419 D63 0.15013 -0.00095 0.00000 -0.15307 -0.15309 -0.00296 D64 0.06007 0.00258 0.00000 0.02656 0.02531 0.08539 D65 -3.10175 0.00213 0.00000 0.04066 0.04039 -3.06136 D66 -0.03573 -0.00415 0.00000 -0.03709 -0.03728 -0.07301 D67 3.10512 -0.00454 0.00000 -0.01682 -0.01796 3.08715 Item Value Threshold Converged? Maximum Force 0.043174 0.000450 NO RMS Force 0.005666 0.000300 NO Maximum Displacement 0.344636 0.001800 NO RMS Displacement 0.070813 0.001200 NO Predicted change in Energy=-1.610950D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.874155 1.093936 1.284100 2 1 0 -1.349754 1.420831 2.161170 3 6 0 -3.266463 1.062455 1.276904 4 1 0 -3.809654 1.381996 2.144659 5 6 0 -3.304175 2.863063 -0.742978 6 1 0 -3.962362 3.347367 -0.063643 7 6 0 -1.923559 2.908981 -0.735259 8 1 0 -1.323207 3.466242 -0.055631 9 6 0 -1.203101 0.977109 0.087702 10 1 0 -0.146157 1.162930 0.036074 11 6 0 -3.902559 0.899032 0.067149 12 1 0 -4.965010 1.040163 -0.007511 13 6 0 -1.743795 0.036280 -0.986072 14 1 0 -1.342901 0.284034 -1.956944 15 1 0 -1.367154 -0.951115 -0.745778 16 6 0 -3.299835 -0.010763 -0.988387 17 1 0 -3.688094 0.225154 -1.967875 18 1 0 -3.643595 -1.012071 -0.754154 19 6 0 -1.466269 2.698376 -2.182191 20 6 0 -3.752383 2.600115 -2.127828 21 8 0 -0.365015 2.716560 -2.653586 22 8 0 -4.845232 2.483588 -2.612912 23 8 0 -2.622772 2.456084 -2.923395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072897 0.000000 3 C 1.392682 2.141059 0.000000 4 H 2.137685 2.460262 1.072456 0.000000 5 C 3.046935 3.786010 2.706203 3.284435 0.000000 6 H 3.354843 3.935360 2.739008 2.960169 1.062665 7 C 2.715629 3.306530 3.043328 3.766028 1.381401 8 H 2.779615 3.016391 3.366019 3.920175 2.181858 9 C 1.376710 2.125480 2.383054 3.345015 2.943020 10 H 2.132676 2.455847 3.359473 4.232650 3.670211 11 C 2.373475 3.342756 1.376529 2.134932 2.207213 12 H 3.350304 4.232985 2.129620 2.466482 2.573373 13 C 2.507850 3.460835 2.914208 3.984997 3.237990 14 H 3.382683 4.272144 3.842369 4.910554 3.460015 15 H 2.925694 3.751903 3.428276 4.445654 4.277851 16 C 2.901228 3.971396 2.506881 3.466363 2.884289 17 H 3.823677 4.893515 3.377490 4.273874 2.933655 18 H 3.423545 4.436196 2.927641 3.763276 3.889987 19 C 3.841325 4.528850 4.228744 5.093716 2.340162 20 C 4.175832 5.055575 3.767322 4.443112 1.479136 21 O 4.518383 5.082371 5.157830 6.055556 3.508640 22 O 5.093637 6.011629 4.432020 4.992035 2.452654 23 O 4.485409 5.342763 4.472029 5.314840 2.320379 6 7 8 9 10 6 H 0.000000 7 C 2.190884 0.000000 8 H 2.641843 1.064358 0.000000 9 C 3.640680 2.220012 2.496148 0.000000 10 H 4.398310 2.608219 2.588263 1.074395 0.000000 11 C 2.452555 2.932609 3.641250 2.700666 3.765789 12 H 2.516276 3.643147 4.376175 3.763642 4.820613 13 C 4.090991 2.889226 3.578723 1.526598 2.206030 14 H 4.453109 2.952968 3.706998 2.163441 2.485312 15 H 5.067283 3.900004 4.471161 2.107047 2.563456 16 C 3.545579 3.237763 4.106904 2.555416 3.517493 17 H 3.667361 3.440327 4.444550 3.311499 4.176189 18 H 4.425282 4.281767 5.091898 3.259075 4.193705 19 C 3.337652 1.532018 2.265468 2.860845 3.003496 20 C 2.205298 2.319320 3.308334 3.747207 4.444416 21 O 4.477347 2.479125 2.868716 3.353019 3.113830 22 O 2.832728 3.498959 4.462058 4.777857 5.553609 23 O 3.281321 2.341357 3.306563 3.642738 4.069929 11 12 13 14 15 11 C 0.000000 12 H 1.074381 0.000000 13 C 2.552230 3.513060 0.000000 14 H 3.320697 4.182308 1.079208 0.000000 15 H 3.242248 4.177894 1.083766 1.730059 0.000000 16 C 1.518276 2.199858 1.556752 2.203315 2.162955 17 H 2.154398 2.477455 2.186300 2.345958 2.874699 18 H 2.096167 2.552505 2.182216 2.901687 2.277273 19 C 3.772623 4.440731 2.931633 2.427963 3.923250 20 C 2.781036 2.898216 3.451272 3.346496 4.495621 21 O 4.818717 5.565247 3.444639 2.712702 4.253922 22 O 3.253026 2.980929 4.272568 4.187441 5.232629 23 O 3.606330 3.999161 3.221997 2.699981 4.234099 16 17 18 19 20 16 C 0.000000 17 H 1.079722 0.000000 18 H 1.084276 1.733732 0.000000 19 C 3.482322 3.331556 4.532930 0.000000 20 C 2.884408 2.381209 3.866096 2.288870 0.000000 21 O 4.338703 4.209532 5.315978 1.198042 3.429904 22 O 3.353971 2.618314 4.137457 3.413071 1.201335 23 O 3.207491 2.650467 4.216134 1.394844 1.389133 21 22 23 21 O 0.000000 22 O 4.486456 0.000000 23 O 2.288693 2.244212 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308447 0.741116 -0.623126 2 1 0 -2.889489 1.294841 -1.335086 3 6 0 -2.324474 -0.651315 -0.644166 4 1 0 -2.905906 -1.164867 -1.384682 5 6 0 0.334188 -0.681740 -1.148269 6 1 0 -0.001365 -1.309625 -1.937207 7 6 0 0.357156 0.699447 -1.140298 8 1 0 0.064341 1.331389 -1.945138 9 6 0 -1.340362 1.380949 0.117654 10 1 0 -1.195843 2.441480 0.024314 11 6 0 -1.374559 -1.319404 0.094854 12 1 0 -1.242422 -2.378634 -0.027066 13 6 0 -0.907091 0.788270 1.456126 14 1 0 0.054371 1.174076 1.758507 15 1 0 -1.620117 1.140881 2.192203 16 6 0 -0.936023 -0.768128 1.439823 17 1 0 0.023338 -1.171471 1.727469 18 1 0 -1.654115 -1.135965 2.164181 19 6 0 1.490734 1.117173 -0.198181 20 6 0 1.383705 -1.169013 -0.226899 21 8 0 1.908847 2.207443 0.069771 22 8 0 1.734729 -2.275616 0.081998 23 8 0 1.996204 -0.062606 0.347905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2056182 0.8983468 0.6847894 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6129448990 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.009057 0.000449 0.008408 Ang= 1.42 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.601701485 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005024913 -0.000259998 0.003688458 2 1 -0.000570903 0.000814749 0.000240265 3 6 0.008740103 -0.002270167 0.000985986 4 1 -0.000751746 -0.000255678 -0.000232197 5 6 -0.004494121 -0.011074402 -0.000059137 6 1 0.000443615 0.003044327 -0.000681355 7 6 0.008355753 -0.010802606 -0.017839099 8 1 0.001370479 0.000723123 -0.002620338 9 6 0.000247411 0.004208078 -0.010880177 10 1 -0.000116361 0.000040344 0.001979717 11 6 -0.005036456 0.006357358 -0.004659439 12 1 -0.000231405 -0.000663996 0.001439606 13 6 -0.000058770 0.000232943 0.004258686 14 1 -0.000841263 0.000004072 -0.000032565 15 1 0.000612591 -0.000301494 0.000841929 16 6 0.000971690 0.003172022 -0.002854111 17 1 -0.001568063 -0.001717459 0.000981685 18 1 0.002351258 -0.000709268 0.000149492 19 6 0.006574704 0.008202071 0.018192090 20 6 -0.019855228 0.002233850 -0.013354194 21 8 -0.016870794 -0.002118230 0.003541104 22 8 0.011606073 0.002759662 0.012697974 23 8 0.014146346 -0.001619298 0.004215618 ------------------------------------------------------------------- Cartesian Forces: Max 0.019855228 RMS 0.006501370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023374851 RMS 0.003954882 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 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 --- -0.26077 -0.00895 0.00642 0.00996 0.01248 Eigenvalues --- 0.01483 0.01705 0.02064 0.02273 0.02924 Eigenvalues --- 0.03051 0.03454 0.03774 0.04112 0.04452 Eigenvalues --- 0.04610 0.04783 0.04988 0.05457 0.05530 Eigenvalues --- 0.06320 0.07078 0.07706 0.08434 0.08534 Eigenvalues --- 0.08974 0.10129 0.10233 0.11802 0.12889 Eigenvalues --- 0.13582 0.13897 0.15058 0.16865 0.17181 Eigenvalues --- 0.20665 0.21374 0.22220 0.24738 0.25578 Eigenvalues --- 0.27437 0.28743 0.30314 0.32504 0.33969 Eigenvalues --- 0.37770 0.38013 0.38207 0.39740 0.39921 Eigenvalues --- 0.40091 0.40358 0.40560 0.40668 0.40709 Eigenvalues --- 0.43453 0.44501 0.45832 0.52356 0.63945 Eigenvalues --- 0.70720 0.80464 0.82042 Eigenvectors required to have negative eigenvalues: R8 R7 D9 D12 D49 1 -0.57349 0.24502 0.22344 0.21580 -0.21203 A22 D42 D8 R2 R3 1 0.20899 0.16559 -0.15677 -0.14545 0.14251 RFO step: Lambda0=1.950690303D-03 Lambda=-9.00608333D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10374768 RMS(Int)= 0.00389858 Iteration 2 RMS(Cart)= 0.00533499 RMS(Int)= 0.00078204 Iteration 3 RMS(Cart)= 0.00001232 RMS(Int)= 0.00078198 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02748 0.00017 0.00000 0.00005 0.00005 2.02753 R2 2.63179 -0.00532 0.00000 0.03103 0.03140 2.66319 R3 2.60161 0.00369 0.00000 -0.02888 -0.02869 2.57291 R4 2.02665 0.00012 0.00000 0.00111 0.00111 2.02776 R5 2.60126 0.00153 0.00000 -0.02355 -0.02332 2.57794 R6 2.00815 0.00068 0.00000 0.00147 0.00147 2.00962 R7 2.61047 0.00444 0.00000 -0.02095 -0.02119 2.58928 R8 4.17103 -0.00885 0.00000 0.17177 0.17177 4.34280 R9 2.79516 -0.00369 0.00000 0.00500 0.00468 2.79984 R10 2.01135 -0.00052 0.00000 -0.00186 -0.00186 2.00949 R11 2.89509 -0.02337 0.00000 -0.12560 -0.12540 2.76970 R12 2.03031 -0.00020 0.00000 -0.00101 -0.00101 2.02930 R13 2.88485 -0.00235 0.00000 -0.02137 -0.02087 2.86399 R14 2.03029 0.00004 0.00000 -0.00022 -0.00022 2.03006 R15 2.86913 0.00013 0.00000 0.00828 0.00755 2.87668 R16 2.03941 -0.00028 0.00000 0.00237 0.00237 2.04177 R17 2.04802 0.00067 0.00000 0.00232 0.00232 2.05034 R18 2.94183 -0.00031 0.00000 0.00818 0.00771 2.94954 R19 2.04038 -0.00070 0.00000 -0.00340 -0.00340 2.03698 R20 2.04898 -0.00006 0.00000 0.00026 0.00026 2.04924 R21 2.26397 -0.01693 0.00000 -0.01530 -0.01530 2.24867 R22 2.63587 -0.00454 0.00000 -0.00664 -0.00626 2.62962 R23 2.27019 -0.01595 0.00000 -0.02827 -0.02827 2.24192 R24 2.62508 0.00538 0.00000 0.01097 0.01096 2.63605 A1 2.09411 -0.00053 0.00000 -0.01130 -0.01073 2.08337 A2 2.09211 0.00065 0.00000 0.00743 0.00808 2.10019 A3 2.07247 -0.00046 0.00000 0.00608 0.00487 2.07734 A4 2.08914 -0.00013 0.00000 -0.02584 -0.02513 2.06401 A5 2.05918 0.00036 0.00000 0.02105 0.01989 2.07908 A6 2.10880 -0.00067 0.00000 -0.00210 -0.00190 2.10689 A7 2.21467 0.00016 0.00000 -0.00664 -0.00586 2.20882 A8 1.57378 0.00364 0.00000 0.03564 0.03556 1.60933 A9 2.08502 -0.00060 0.00000 0.00708 0.00713 2.09215 A10 1.87389 -0.00786 0.00000 -0.02638 -0.02693 1.84697 A11 1.89019 0.00031 0.00000 -0.00280 -0.00365 1.88653 A12 1.67429 0.00464 0.00000 -0.00632 -0.00587 1.66841 A13 2.19531 0.00107 0.00000 0.01429 0.01472 2.21002 A14 1.86343 0.00243 0.00000 0.02494 0.02392 1.88735 A15 2.10213 -0.00387 0.00000 -0.02421 -0.02394 2.07819 A16 2.10203 -0.00151 0.00000 -0.00730 -0.00683 2.09520 A17 2.08393 -0.00100 0.00000 -0.00817 -0.00910 2.07483 A18 2.00559 0.00201 0.00000 0.02428 0.02468 2.03026 A19 1.66257 -0.00407 0.00000 -0.02032 -0.01954 1.64303 A20 2.09722 -0.00050 0.00000 -0.00444 -0.00418 2.09304 A21 2.09288 0.00067 0.00000 0.00821 0.00569 2.09857 A22 1.69683 0.00656 0.00000 0.01632 0.01637 1.71320 A23 1.74205 -0.00349 0.00000 -0.04190 -0.04222 1.69982 A24 2.00752 0.00032 0.00000 0.01621 0.01714 2.02467 A25 1.93876 -0.00082 0.00000 0.00954 0.00987 1.94864 A26 1.85714 0.00002 0.00000 -0.02373 -0.02232 1.83482 A27 1.95378 0.00127 0.00000 0.01369 0.01073 1.96451 A28 1.85409 0.00039 0.00000 0.00735 0.00705 1.86114 A29 1.95724 -0.00148 0.00000 0.00237 0.00340 1.96064 A30 1.89670 0.00070 0.00000 -0.01174 -0.01137 1.88534 A31 1.95806 -0.00198 0.00000 0.01118 0.00683 1.96489 A32 1.93585 0.00140 0.00000 0.00453 0.00596 1.94181 A33 1.85181 0.00052 0.00000 0.00378 0.00433 1.85614 A34 1.93283 -0.00009 0.00000 0.02572 0.02621 1.95904 A35 1.92248 0.00078 0.00000 -0.03892 -0.03710 1.88538 A36 1.85849 -0.00051 0.00000 -0.00936 -0.00975 1.84875 A37 2.27039 0.00282 0.00000 0.01690 0.01705 2.28744 A38 1.85279 0.00268 0.00000 0.01338 0.01305 1.86584 A39 2.15999 -0.00551 0.00000 -0.03029 -0.03013 2.12987 A40 2.30628 -0.00426 0.00000 -0.02087 -0.02040 2.28588 A41 1.88412 -0.00738 0.00000 -0.03384 -0.03485 1.84928 A42 2.09259 0.01161 0.00000 0.05491 0.05540 2.14798 A43 1.93038 0.00191 0.00000 -0.00301 -0.00390 1.92648 D1 0.01833 0.00095 0.00000 -0.01267 -0.01328 0.00505 D2 2.91871 -0.00116 0.00000 -0.04415 -0.04394 2.87477 D3 -2.88705 0.00246 0.00000 -0.02421 -0.02515 -2.91219 D4 0.01334 0.00035 0.00000 -0.05568 -0.05581 -0.04247 D5 0.05450 0.00093 0.00000 0.00724 0.00698 0.06148 D6 2.72674 0.00025 0.00000 0.03483 0.03482 2.76156 D7 2.96015 -0.00074 0.00000 0.01617 0.01637 2.97651 D8 -0.65079 -0.00142 0.00000 0.04376 0.04420 -0.60659 D9 -1.18335 0.00722 0.00000 0.01143 0.01070 -1.17265 D10 -2.95498 0.00210 0.00000 0.00561 0.00422 -2.95075 D11 0.64053 0.00076 0.00000 -0.04855 -0.04969 0.59084 D12 1.71420 0.00516 0.00000 -0.02379 -0.02397 1.69022 D13 -0.05743 0.00004 0.00000 -0.02961 -0.03045 -0.08788 D14 -2.74511 -0.00131 0.00000 -0.08377 -0.08436 -2.82947 D15 -0.03358 -0.00096 0.00000 -0.05108 -0.05109 -0.08468 D16 -2.65846 0.00091 0.00000 -0.07313 -0.07412 -2.73258 D17 -1.84534 0.00072 0.00000 -0.07337 -0.07315 -1.91849 D18 1.81297 0.00259 0.00000 -0.09542 -0.09617 1.71680 D19 2.64787 -0.00141 0.00000 -0.05439 -0.05446 2.59341 D20 0.02299 0.00046 0.00000 -0.07644 -0.07748 -0.05449 D21 -1.23302 -0.00017 0.00000 0.08646 0.08610 -1.14692 D22 0.88493 -0.00029 0.00000 0.08077 0.08067 0.96561 D23 2.92765 0.00094 0.00000 0.09221 0.09266 3.02032 D24 1.01920 -0.00054 0.00000 0.08694 0.08680 1.10601 D25 3.13716 -0.00066 0.00000 0.08125 0.08138 -3.06465 D26 -1.10330 0.00057 0.00000 0.09269 0.09337 -1.00994 D27 2.96174 -0.00029 0.00000 0.07540 0.07482 3.03656 D28 -1.20349 -0.00042 0.00000 0.06971 0.06939 -1.13410 D29 0.83923 0.00081 0.00000 0.08115 0.08138 0.92061 D30 -0.41380 -0.00192 0.00000 0.09133 0.09099 -0.32281 D31 2.74950 -0.00034 0.00000 0.07984 0.07882 2.82833 D32 -3.13523 -0.00173 0.00000 0.09833 0.09784 -3.03739 D33 0.02808 -0.00014 0.00000 0.08684 0.08567 0.11375 D34 1.21915 0.00486 0.00000 0.12993 0.12990 1.34905 D35 -1.90073 0.00645 0.00000 0.11844 0.11773 -1.78300 D36 3.08127 0.00073 0.00000 0.04429 0.04465 3.12592 D37 -0.06592 -0.00077 0.00000 0.04115 0.04120 -0.02472 D38 0.42317 0.00086 0.00000 0.01104 0.01135 0.43452 D39 -2.72403 -0.00065 0.00000 0.00790 0.00790 -2.71612 D40 2.80318 0.00050 0.00000 0.09217 0.09132 2.89450 D41 -1.46936 0.00056 0.00000 0.09233 0.09194 -1.37742 D42 0.60032 0.00212 0.00000 0.07100 0.07030 0.67062 D43 -0.78288 -0.00100 0.00000 0.11067 0.11038 -0.67250 D44 1.22777 -0.00094 0.00000 0.11082 0.11100 1.33877 D45 -2.98574 0.00062 0.00000 0.08949 0.08936 -2.89638 D46 -0.61591 0.00030 0.00000 0.15989 0.15915 -0.45676 D47 -2.78757 0.00083 0.00000 0.11445 0.11439 -2.67318 D48 1.48421 0.00045 0.00000 0.12113 0.12050 1.60472 D49 1.16320 -0.00652 0.00000 0.11195 0.11140 1.27460 D50 -1.00847 -0.00599 0.00000 0.06651 0.06664 -0.94183 D51 -3.01987 -0.00638 0.00000 0.07319 0.07275 -2.94711 D52 2.95735 -0.00076 0.00000 0.11343 0.11245 3.06980 D53 0.78569 -0.00024 0.00000 0.06799 0.06769 0.85338 D54 -1.22571 -0.00062 0.00000 0.07468 0.07380 -1.15191 D55 0.00958 -0.00178 0.00000 -0.15300 -0.15404 -0.14446 D56 2.18292 -0.00148 0.00000 -0.11937 -0.12017 2.06275 D57 -2.04903 -0.00169 0.00000 -0.13924 -0.13962 -2.18865 D58 -2.18317 -0.00052 0.00000 -0.17842 -0.17879 -2.36196 D59 -0.00983 -0.00022 0.00000 -0.14479 -0.14492 -0.15475 D60 2.04140 -0.00043 0.00000 -0.16466 -0.16436 1.87704 D61 2.05565 -0.00058 0.00000 -0.18145 -0.18226 1.87339 D62 -2.05419 -0.00027 0.00000 -0.14782 -0.14839 -2.20258 D63 -0.00296 -0.00048 0.00000 -0.16769 -0.16783 -0.17079 D64 0.08539 0.00089 0.00000 0.01365 0.01458 0.09997 D65 -3.06136 -0.00046 0.00000 0.01093 0.01169 -3.04967 D66 -0.07301 -0.00019 0.00000 -0.05835 -0.05824 -0.13125 D67 3.08715 0.00136 0.00000 -0.06725 -0.06821 3.01895 Item Value Threshold Converged? Maximum Force 0.023375 0.000450 NO RMS Force 0.003955 0.000300 NO Maximum Displacement 0.459932 0.001800 NO RMS Displacement 0.103065 0.001200 NO Predicted change in Energy=-5.041682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873290 1.102633 1.291676 2 1 0 -1.395217 1.479783 2.175059 3 6 0 -3.279126 1.012437 1.251550 4 1 0 -3.833479 1.331539 2.113111 5 6 0 -3.312617 2.916136 -0.740847 6 1 0 -3.911034 3.407630 -0.011982 7 6 0 -1.944113 2.917206 -0.808705 8 1 0 -1.278566 3.466464 -0.187310 9 6 0 -1.169201 0.964294 0.134578 10 1 0 -0.117209 1.179133 0.116353 11 6 0 -3.899238 0.839226 0.048858 12 1 0 -4.965883 0.944054 -0.024104 13 6 0 -1.677132 0.002450 -0.920776 14 1 0 -1.187101 0.158256 -1.871033 15 1 0 -1.378030 -0.981403 -0.574673 16 6 0 -3.232851 0.017965 -1.046026 17 1 0 -3.560393 0.331520 -2.023940 18 1 0 -3.589409 -0.998938 -0.924681 19 6 0 -1.555747 2.634387 -2.193387 20 6 0 -3.840915 2.704972 -2.108867 21 8 0 -0.483786 2.554773 -2.703806 22 8 0 -4.951353 2.726974 -2.525914 23 8 0 -2.731510 2.438857 -2.911519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072922 0.000000 3 C 1.409297 2.149510 0.000000 4 H 2.137637 2.443549 1.073043 0.000000 5 C 3.080845 3.773863 2.755873 3.305650 0.000000 6 H 3.341397 3.850854 2.780786 2.971900 1.063445 7 C 2.776561 3.357130 3.107258 3.823749 1.370186 8 H 2.851104 3.088899 3.477759 4.046903 2.178676 9 C 1.361526 2.116690 2.387828 3.338838 3.028248 10 H 2.114487 2.441714 3.363655 4.221484 3.736656 11 C 2.391326 3.346814 1.364188 2.123167 2.298111 12 H 3.364603 4.227644 2.115920 2.449525 2.671351 13 C 2.478674 3.441829 2.881919 3.952313 3.346155 14 H 3.371266 4.261527 3.854441 4.924766 3.660743 15 H 2.841082 3.690360 3.305246 4.313133 4.354428 16 C 2.913719 3.986126 2.503991 3.473669 2.915285 17 H 3.799242 4.861902 3.357319 4.264951 2.896197 18 H 3.503412 4.535077 2.979577 3.836518 3.929149 19 C 3.820048 4.521306 4.179515 5.042955 2.296921 20 C 4.242962 5.082770 3.804298 4.439761 1.481610 21 O 4.472506 5.078350 5.083066 5.993283 3.462091 22 O 5.165941 6.025010 4.472719 4.971663 2.430577 23 O 4.493204 5.345912 4.434602 5.261881 2.297236 6 7 8 9 10 6 H 0.000000 7 C 2.178087 0.000000 8 H 2.638956 1.063376 0.000000 9 C 3.675461 2.303071 2.525158 0.000000 10 H 4.401792 2.685928 2.583184 1.073860 0.000000 11 C 2.569152 2.979249 3.718343 2.734244 3.797872 12 H 2.679937 3.693239 4.470513 3.800050 4.856400 13 C 4.172706 2.929103 3.563176 1.515556 2.212144 14 H 4.629721 3.051789 3.713156 2.161596 2.477209 15 H 5.098660 3.946438 4.465810 2.081438 2.595208 16 C 3.608186 3.181629 4.055708 2.558909 3.522309 17 H 3.692340 3.282519 4.290433 3.282896 4.141838 18 H 4.511574 4.249309 5.081685 3.291461 4.228938 19 C 3.302092 1.465660 2.189412 2.891029 3.085783 20 C 2.212594 2.309399 3.292095 3.898854 4.598454 21 O 4.440643 2.419777 2.792061 3.325033 3.159124 22 O 2.804534 3.468211 4.416478 4.948731 5.722442 23 O 3.276753 2.295787 3.253972 3.727445 4.193982 11 12 13 14 15 11 C 0.000000 12 H 1.074264 0.000000 13 C 2.564788 3.536456 0.000000 14 H 3.391959 4.278763 1.080460 0.000000 15 H 3.171745 4.108916 1.084995 1.736613 0.000000 16 C 1.522272 2.214805 1.560830 2.210296 2.158997 17 H 2.160804 2.519909 2.207246 2.384516 2.930333 18 H 2.103002 2.545768 2.158609 2.829445 2.238975 19 C 3.707049 4.380871 2.925981 2.524091 3.965571 20 C 2.853101 2.951714 3.660211 3.685791 4.691365 21 O 4.710156 5.464834 3.334311 2.632767 4.223437 22 O 3.361546 3.072144 4.551926 4.603996 5.507090 23 O 3.561774 3.945126 3.318260 2.944308 4.357858 16 17 18 19 20 16 C 0.000000 17 H 1.077922 0.000000 18 H 1.084412 1.726074 0.000000 19 C 3.312820 3.057861 4.352751 0.000000 20 C 2.952859 2.391480 3.896729 2.287820 0.000000 21 O 4.091575 3.856239 5.043713 1.189944 3.412745 22 O 3.532994 2.815128 4.277997 3.413106 1.186375 23 O 3.097115 2.432223 4.062259 1.391533 1.394936 21 22 23 21 O 0.000000 22 O 4.474422 0.000000 23 O 2.260275 2.271433 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375888 0.358362 -0.746581 2 1 0 -2.978726 0.699513 -1.565950 3 6 0 -2.195521 -1.025514 -0.550438 4 1 0 -2.667919 -1.701726 -1.236733 5 6 0 0.486648 -0.722433 -1.106273 6 1 0 0.222981 -1.419114 -1.865239 7 6 0 0.354123 0.639961 -1.167334 8 1 0 0.035700 1.209364 -2.007070 9 6 0 -1.581225 1.230863 -0.067607 10 1 0 -1.597413 2.276051 -0.313565 11 6 0 -1.197770 -1.454589 0.275030 12 1 0 -0.933120 -2.495451 0.299707 13 6 0 -1.142178 0.878234 1.339447 14 1 0 -0.333806 1.511599 1.675273 15 1 0 -1.996737 1.105715 1.968093 16 6 0 -0.813646 -0.638985 1.501631 17 1 0 0.215213 -0.806667 1.775946 18 1 0 -1.407270 -1.024916 2.322982 19 6 0 1.305585 1.233658 -0.223722 20 6 0 1.589470 -1.035791 -0.167787 21 8 0 1.540659 2.370388 0.038103 22 8 0 2.103321 -2.067904 0.111831 23 8 0 1.963958 0.180395 0.403610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2077670 0.8884991 0.6795814 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.7543470689 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.85D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996908 0.040291 0.009474 -0.066787 Ang= 9.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602732372 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002809073 0.000483475 -0.000608452 2 1 -0.000558897 0.000965406 0.000014808 3 6 0.004292728 0.004352901 -0.000183058 4 1 -0.001840042 -0.000947811 -0.000627629 5 6 0.006344953 0.004177479 0.000615471 6 1 -0.000152806 -0.001180416 0.000426480 7 6 -0.006934996 0.008542228 0.007226243 8 1 0.000270429 -0.003180188 0.002958146 9 6 0.002974828 -0.004055386 0.002335445 10 1 -0.000130144 0.000776409 -0.000602855 11 6 -0.001281376 -0.005819959 0.002431268 12 1 0.000142334 0.000457790 -0.000631627 13 6 -0.001624662 -0.000428852 -0.000612136 14 1 -0.001358913 0.001190366 0.000260869 15 1 0.000468661 -0.000470346 -0.001366793 16 6 -0.001207313 0.000245918 0.000235867 17 1 0.002023455 -0.000515756 -0.000315703 18 1 -0.000529970 0.000112177 0.000602160 19 6 0.000879227 -0.001462248 -0.006207542 20 6 0.008148280 -0.001945144 0.006504587 21 8 0.003688722 -0.000405641 -0.001716164 22 8 -0.006641599 -0.000477843 -0.004430441 23 8 -0.004163828 -0.000414560 -0.006308944 ------------------------------------------------------------------- Cartesian Forces: Max 0.008542228 RMS 0.003150748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011055696 RMS 0.001708707 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 18 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 --- -0.25937 -0.00338 0.00789 0.01085 0.01226 Eigenvalues --- 0.01558 0.01771 0.02086 0.02257 0.02945 Eigenvalues --- 0.03055 0.03448 0.03779 0.04127 0.04437 Eigenvalues --- 0.04613 0.04789 0.04995 0.05496 0.05534 Eigenvalues --- 0.06276 0.07086 0.07650 0.08352 0.08479 Eigenvalues --- 0.08954 0.10106 0.10205 0.11841 0.12858 Eigenvalues --- 0.13613 0.13837 0.14967 0.16852 0.17181 Eigenvalues --- 0.20569 0.21439 0.22217 0.24703 0.25629 Eigenvalues --- 0.27738 0.28876 0.30648 0.32486 0.33890 Eigenvalues --- 0.37772 0.38015 0.38214 0.39744 0.39920 Eigenvalues --- 0.40089 0.40359 0.40556 0.40673 0.40704 Eigenvalues --- 0.43404 0.44511 0.46015 0.52236 0.64009 Eigenvalues --- 0.70824 0.80481 0.82182 Eigenvectors required to have negative eigenvalues: R8 R7 D9 D12 D49 1 0.57559 -0.24264 -0.22225 -0.21958 0.21636 A22 D42 D8 R2 R3 1 -0.20786 -0.16579 0.15672 0.14671 -0.14503 RFO step: Lambda0=1.838481819D-04 Lambda=-3.67706994D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10287613 RMS(Int)= 0.00473666 Iteration 2 RMS(Cart)= 0.00610912 RMS(Int)= 0.00092656 Iteration 3 RMS(Cart)= 0.00001717 RMS(Int)= 0.00092650 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02753 0.00010 0.00000 0.00017 0.00017 2.02770 R2 2.66319 -0.00174 0.00000 0.00547 0.00595 2.66914 R3 2.57291 0.00108 0.00000 -0.00489 -0.00458 2.56833 R4 2.02776 0.00016 0.00000 -0.00007 -0.00007 2.02769 R5 2.57794 -0.00052 0.00000 -0.00188 -0.00166 2.57628 R6 2.00962 -0.00017 0.00000 -0.00326 -0.00326 2.00636 R7 2.58928 -0.00424 0.00000 -0.00676 -0.00630 2.58298 R8 4.34280 0.00399 0.00000 0.09956 0.09956 4.44236 R9 2.79984 0.00203 0.00000 -0.02099 -0.02064 2.77920 R10 2.00949 0.00026 0.00000 0.00040 0.00040 2.00989 R11 2.76970 0.01106 0.00000 0.03722 0.03719 2.80689 R12 2.02930 0.00004 0.00000 -0.00223 -0.00223 2.02707 R13 2.86399 0.00111 0.00000 0.00458 0.00518 2.86917 R14 2.03006 -0.00005 0.00000 0.00151 0.00151 2.03157 R15 2.87668 -0.00052 0.00000 -0.02737 -0.02819 2.84848 R16 2.04177 -0.00067 0.00000 0.00341 0.00341 2.04518 R17 2.05034 0.00012 0.00000 0.00097 0.00097 2.05131 R18 2.94954 -0.00138 0.00000 0.00454 0.00386 2.95340 R19 2.03698 -0.00048 0.00000 -0.00482 -0.00482 2.03216 R20 2.04924 0.00014 0.00000 0.00040 0.00040 2.04964 R21 2.24867 0.00409 0.00000 0.00932 0.00932 2.25799 R22 2.62962 0.00327 0.00000 0.00961 0.00910 2.63872 R23 2.24192 0.00777 0.00000 0.01267 0.01267 2.25459 R24 2.63605 0.00047 0.00000 0.00662 0.00633 2.64238 A1 2.08337 -0.00043 0.00000 0.00294 0.00270 2.08608 A2 2.10019 0.00062 0.00000 0.01058 0.01084 2.11103 A3 2.07734 -0.00016 0.00000 -0.01211 -0.01192 2.06542 A4 2.06401 0.00201 0.00000 0.04170 0.04045 2.10445 A5 2.07908 0.00041 0.00000 0.01822 0.01656 2.09564 A6 2.10689 -0.00226 0.00000 -0.03321 -0.03565 2.07124 A7 2.20882 -0.00021 0.00000 0.01819 0.01778 2.22660 A8 1.60933 -0.00188 0.00000 -0.00486 -0.00505 1.60428 A9 2.09215 0.00007 0.00000 -0.01223 -0.01347 2.07868 A10 1.84697 0.00241 0.00000 -0.01791 -0.01749 1.82948 A11 1.88653 0.00041 0.00000 0.02447 0.02351 1.91004 A12 1.66841 -0.00105 0.00000 -0.04934 -0.04908 1.61934 A13 2.21002 0.00006 0.00000 -0.00695 -0.00780 2.20222 A14 1.88735 -0.00091 0.00000 -0.02552 -0.02601 1.86134 A15 2.07819 0.00144 0.00000 0.05845 0.05851 2.13670 A16 2.09520 0.00046 0.00000 0.02130 0.02183 2.11703 A17 2.07483 0.00005 0.00000 -0.00887 -0.01047 2.06436 A18 2.03026 0.00012 0.00000 0.00152 0.00180 2.03206 A19 1.64303 -0.00226 0.00000 -0.06473 -0.06326 1.57977 A20 2.09304 0.00032 0.00000 -0.02619 -0.02536 2.06768 A21 2.09857 0.00048 0.00000 0.03492 0.03254 2.13111 A22 1.71320 -0.00119 0.00000 0.06179 0.06128 1.77448 A23 1.69982 0.00309 0.00000 -0.03112 -0.03100 1.66883 A24 2.02467 -0.00062 0.00000 0.00528 0.00611 2.03077 A25 1.94864 0.00025 0.00000 -0.02575 -0.02513 1.92351 A26 1.83482 0.00042 0.00000 0.00814 0.00839 1.84321 A27 1.96451 -0.00008 0.00000 0.01262 0.01030 1.97481 A28 1.86114 0.00006 0.00000 0.00728 0.00720 1.86835 A29 1.96064 -0.00068 0.00000 -0.01860 -0.01815 1.94249 A30 1.88534 0.00011 0.00000 0.02000 0.02039 1.90573 A31 1.96489 0.00016 0.00000 -0.01485 -0.01797 1.94692 A32 1.94181 0.00098 0.00000 0.03553 0.03575 1.97756 A33 1.85614 -0.00033 0.00000 0.00912 0.00983 1.86598 A34 1.95904 -0.00114 0.00000 -0.05071 -0.04998 1.90906 A35 1.88538 0.00013 0.00000 0.02384 0.02559 1.91097 A36 1.84875 0.00022 0.00000 0.00145 0.00082 1.84956 A37 2.28744 0.00007 0.00000 -0.00238 -0.00240 2.28504 A38 1.86584 -0.00015 0.00000 0.01268 0.01114 1.87698 A39 2.12987 0.00008 0.00000 -0.01076 -0.01079 2.11908 A40 2.28588 0.00025 0.00000 -0.00026 -0.00018 2.28571 A41 1.84928 0.00376 0.00000 0.00977 0.00918 1.85846 A42 2.14798 -0.00401 0.00000 -0.00925 -0.00918 2.13881 A43 1.92648 -0.00306 0.00000 -0.01033 -0.01219 1.91430 D1 0.00505 -0.00059 0.00000 -0.09870 -0.10130 -0.09625 D2 2.87477 -0.00030 0.00000 0.00293 0.00358 2.87836 D3 -2.91219 -0.00080 0.00000 -0.10708 -0.11084 -3.02303 D4 -0.04247 -0.00052 0.00000 -0.00544 -0.00595 -0.04842 D5 0.06148 -0.00038 0.00000 -0.02273 -0.02352 0.03796 D6 2.76156 0.00125 0.00000 0.01266 0.01153 2.77309 D7 2.97651 -0.00030 0.00000 -0.01532 -0.01497 2.96154 D8 -0.60659 0.00132 0.00000 0.02007 0.02007 -0.58652 D9 -1.17265 -0.00261 0.00000 -0.00265 -0.00200 -1.17465 D10 -2.95075 0.00008 0.00000 -0.03079 -0.03189 -2.98264 D11 0.59084 -0.00027 0.00000 -0.07196 -0.07322 0.51762 D12 1.69022 -0.00163 0.00000 0.11374 0.11289 1.80311 D13 -0.08788 0.00106 0.00000 0.08561 0.08300 -0.00488 D14 -2.82947 0.00071 0.00000 0.04444 0.04167 -2.78780 D15 -0.08468 0.00122 0.00000 -0.01924 -0.02012 -0.10480 D16 -2.73258 -0.00042 0.00000 -0.09062 -0.09110 -2.82368 D17 -1.91849 0.00182 0.00000 -0.00658 -0.00698 -1.92547 D18 1.71680 0.00017 0.00000 -0.07796 -0.07796 1.63883 D19 2.59341 0.00190 0.00000 0.04651 0.04637 2.63978 D20 -0.05449 0.00026 0.00000 -0.02487 -0.02460 -0.07910 D21 -1.14692 0.00049 0.00000 0.08823 0.08916 -1.05777 D22 0.96561 0.00014 0.00000 0.05830 0.05793 1.02354 D23 3.02032 -0.00006 0.00000 0.07031 0.06989 3.09021 D24 1.10601 0.00019 0.00000 0.10087 0.10152 1.20752 D25 -3.06465 -0.00016 0.00000 0.07094 0.07030 -2.99435 D26 -1.00994 -0.00036 0.00000 0.08295 0.08225 -0.92768 D27 3.03656 0.00078 0.00000 0.10628 0.10734 -3.13929 D28 -1.13410 0.00042 0.00000 0.07635 0.07612 -1.05798 D29 0.92061 0.00023 0.00000 0.08836 0.08808 1.00869 D30 -0.32281 0.00095 0.00000 0.06619 0.06565 -0.25717 D31 2.82833 0.00047 0.00000 0.03482 0.03399 2.86232 D32 -3.03739 0.00042 0.00000 -0.00301 -0.00303 -3.04041 D33 0.11375 -0.00006 0.00000 -0.03438 -0.03469 0.07907 D34 1.34905 -0.00185 0.00000 0.02963 0.03003 1.37908 D35 -1.78300 -0.00233 0.00000 -0.00173 -0.00163 -1.78463 D36 3.12592 0.00035 0.00000 0.13701 0.13755 -3.01972 D37 -0.02472 0.00001 0.00000 0.07620 0.07636 0.05163 D38 0.43452 -0.00076 0.00000 0.09111 0.09048 0.52500 D39 -2.71612 -0.00110 0.00000 0.03030 0.02929 -2.68683 D40 2.89450 -0.00173 0.00000 0.03023 0.03046 2.92496 D41 -1.37742 -0.00130 0.00000 0.03092 0.03139 -1.34603 D42 0.67062 -0.00095 0.00000 0.06643 0.06693 0.73755 D43 -0.67250 -0.00008 0.00000 0.06939 0.06903 -0.60347 D44 1.33877 0.00036 0.00000 0.07009 0.06995 1.40872 D45 -2.89638 0.00070 0.00000 0.10560 0.10549 -2.79089 D46 -0.45676 0.00064 0.00000 0.14913 0.14840 -0.30836 D47 -2.67318 0.00124 0.00000 0.20040 0.20132 -2.47186 D48 1.60472 0.00068 0.00000 0.17563 0.17559 1.78030 D49 1.27460 -0.00002 0.00000 0.06164 0.06026 1.33485 D50 -0.94183 0.00058 0.00000 0.11291 0.11317 -0.82865 D51 -2.94711 0.00002 0.00000 0.08814 0.08744 -2.85967 D52 3.06980 0.00011 0.00000 0.11682 0.11501 -3.09837 D53 0.85338 0.00071 0.00000 0.16809 0.16793 1.02131 D54 -1.15191 0.00015 0.00000 0.14332 0.14219 -1.00971 D55 -0.14446 -0.00009 0.00000 -0.13562 -0.13571 -0.28017 D56 2.06275 0.00044 0.00000 -0.14111 -0.14125 1.92150 D57 -2.18865 0.00014 0.00000 -0.15333 -0.15338 -2.34203 D58 -2.36196 0.00019 0.00000 -0.09552 -0.09536 -2.45732 D59 -0.15475 0.00073 0.00000 -0.10101 -0.10090 -0.25565 D60 1.87704 0.00043 0.00000 -0.11323 -0.11303 1.76400 D61 1.87339 0.00045 0.00000 -0.10629 -0.10632 1.76708 D62 -2.20258 0.00098 0.00000 -0.11179 -0.11186 -2.31444 D63 -0.17079 0.00068 0.00000 -0.12400 -0.12399 -0.29478 D64 0.09997 -0.00042 0.00000 -0.10206 -0.10209 -0.00212 D65 -3.04967 -0.00072 0.00000 -0.15610 -0.15621 3.07730 D66 -0.13125 0.00034 0.00000 0.08667 0.08659 -0.04466 D67 3.01895 -0.00012 0.00000 0.05836 0.05818 3.07713 Item Value Threshold Converged? Maximum Force 0.011056 0.000450 NO RMS Force 0.001709 0.000300 NO Maximum Displacement 0.497127 0.001800 NO RMS Displacement 0.102514 0.001200 NO Predicted change in Energy=-2.385390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895597 1.158382 1.309670 2 1 0 -1.459769 1.571782 2.198776 3 6 0 -3.298690 1.022807 1.220495 4 1 0 -3.923338 1.246198 2.063856 5 6 0 -3.269380 2.944133 -0.716005 6 1 0 -3.830237 3.406728 0.057749 7 6 0 -1.909421 2.892314 -0.842956 8 1 0 -1.201684 3.389583 -0.224048 9 6 0 -1.158941 1.000068 0.178549 10 1 0 -0.116272 1.250723 0.152982 11 6 0 -3.887658 0.796133 0.012045 12 1 0 -4.959664 0.844747 -0.052748 13 6 0 -1.639417 0.000964 -0.858837 14 1 0 -1.094402 0.131981 -1.784626 15 1 0 -1.373225 -0.976286 -0.468394 16 6 0 -3.183160 0.056237 -1.096264 17 1 0 -3.379806 0.463612 -2.071865 18 1 0 -3.583910 -0.951573 -1.107334 19 6 0 -1.627093 2.551919 -2.260933 20 6 0 -3.891631 2.754282 -2.034976 21 8 0 -0.600339 2.291705 -2.813917 22 8 0 -5.032318 2.820088 -2.378393 23 8 0 -2.851250 2.483820 -2.929213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073012 0.000000 3 C 1.412446 2.154075 0.000000 4 H 2.165235 2.488650 1.073008 0.000000 5 C 3.029776 3.695130 2.728073 3.322389 0.000000 6 H 3.219503 3.683767 2.705106 2.949750 1.061720 7 C 2.764147 3.346360 3.111744 3.900656 1.366854 8 H 2.795007 3.039915 3.476459 4.151626 2.171592 9 C 1.359103 2.121008 2.380062 3.355124 3.005589 10 H 2.124253 2.468468 3.364418 4.259719 3.683051 11 C 2.404862 3.358284 1.363310 2.100895 2.350793 12 H 3.367946 4.224596 2.100402 2.390638 2.775678 13 C 2.471370 3.442200 2.849732 3.912676 3.367406 14 H 3.357095 4.251355 3.831868 4.904608 3.712234 15 H 2.826870 3.689707 3.249020 4.225494 4.361926 16 C 2.942968 4.015500 2.512961 3.456910 2.914099 17 H 3.757707 4.811752 3.340496 4.244062 2.829052 18 H 3.625495 4.670081 3.065666 3.873222 3.927924 19 C 3.842297 4.569209 4.153644 5.067687 2.288612 20 C 4.209241 5.023636 3.734659 4.367579 1.470689 21 O 4.468343 5.136536 5.016740 5.994003 3.456975 22 O 5.118798 5.939011 4.380374 4.841543 2.426288 23 O 4.542927 5.391132 4.422085 5.254695 2.298915 6 7 8 9 10 6 H 0.000000 7 C 2.182985 0.000000 8 H 2.643671 1.063587 0.000000 9 C 3.597559 2.277562 2.423570 0.000000 10 H 4.295459 2.627184 2.427960 1.072678 0.000000 11 C 2.611627 3.006397 3.741147 2.741388 3.801297 12 H 2.802063 3.757784 4.541800 3.810921 4.864729 13 C 4.151993 2.903972 3.475241 1.518300 2.214869 14 H 4.647915 3.028273 3.613707 2.147509 2.441853 15 H 5.052182 3.923502 4.376065 2.090557 2.631655 16 C 3.602255 3.119279 3.974695 2.571658 3.520399 17 H 3.660612 3.093677 4.089003 3.206928 4.027423 18 H 4.518061 4.201103 5.029992 3.367918 4.296861 19 C 3.310715 1.485341 2.243113 2.928904 3.130923 20 C 2.192933 2.317136 3.304373 3.929956 4.615320 21 O 4.463405 2.441130 2.876521 3.306843 3.181267 22 O 2.779196 3.480699 4.431623 4.985326 5.747893 23 O 3.275991 2.325161 3.295359 3.837136 4.301227 11 12 13 14 15 11 C 0.000000 12 H 1.075062 0.000000 13 C 2.538762 3.519345 0.000000 14 H 3.386946 4.295078 1.082263 0.000000 15 H 3.113625 4.043695 1.085506 1.743120 0.000000 16 C 1.507352 2.206046 1.562872 2.200566 2.176279 17 H 2.170522 2.591920 2.171274 2.327135 2.944621 18 H 2.097557 2.496320 2.179479 2.798297 2.301300 19 C 3.655047 4.347016 2.910909 2.523237 3.965587 20 C 2.832783 2.952329 3.746535 3.842346 4.765888 21 O 4.585767 5.359240 3.185830 2.442937 4.096169 22 O 3.334792 3.052191 4.665650 4.804754 5.607987 23 O 3.545903 3.925050 3.452472 3.150831 4.495834 16 17 18 19 20 16 C 0.000000 17 H 1.075371 0.000000 18 H 1.084622 1.724740 0.000000 19 C 3.163262 2.732906 4.175449 0.000000 20 C 2.943222 2.347444 3.832567 2.284762 0.000000 21 O 3.823429 3.408519 4.725777 1.194875 3.413697 22 O 3.564002 2.894432 4.235434 3.417788 1.193077 23 O 3.059906 2.257356 3.957014 1.396350 1.398285 21 22 23 21 O 0.000000 22 O 4.484563 0.000000 23 O 2.262034 2.274541 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384478 0.109828 -0.797303 2 1 0 -2.995598 0.283345 -1.662045 3 6 0 -2.086809 -1.215443 -0.409937 4 1 0 -2.536516 -2.046686 -0.918016 5 6 0 0.510584 -0.733871 -1.091130 6 1 0 0.229813 -1.492380 -1.778940 7 6 0 0.302949 0.612365 -1.204376 8 1 0 -0.098089 1.116781 -2.050513 9 6 0 -1.686387 1.122989 -0.219950 10 1 0 -1.753458 2.127574 -0.590018 11 6 0 -1.082054 -1.457984 0.479027 12 1 0 -0.777998 -2.475943 0.643555 13 6 0 -1.248783 0.962949 1.225084 14 1 0 -0.529327 1.728593 1.484823 15 1 0 -2.137300 1.145762 1.821272 16 6 0 -0.699435 -0.464531 1.546156 17 1 0 0.361111 -0.409066 1.715237 18 1 0 -1.131811 -0.818003 2.475948 19 6 0 1.238681 1.268520 -0.255638 20 6 0 1.632929 -0.980463 -0.173275 21 8 0 1.344618 2.412006 0.074425 22 8 0 2.190779 -1.991702 0.126112 23 8 0 2.012853 0.266429 0.332807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2132431 0.8953798 0.6841675 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0890413256 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.88D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999029 0.032601 -0.004306 -0.029334 Ang= 5.05 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.600802290 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 2.0019 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 -0.001198165 0.000860088 -0.000903830 2 1 -0.000504096 0.001119264 -0.000181295 3 6 -0.001330844 -0.008147032 -0.001980510 4 1 0.002319968 0.004129578 0.000571635 5 6 0.006208762 0.006248035 0.001429044 6 1 0.000721322 -0.000293281 0.001457203 7 6 -0.015826334 0.009662255 -0.003353518 8 1 0.001320398 -0.001374441 -0.003053846 9 6 -0.001035951 -0.008509988 0.004315021 10 1 0.000875739 -0.001221170 0.001779531 11 6 -0.004400845 -0.001352776 0.010413519 12 1 0.000450880 0.001975655 -0.002366747 13 6 0.001504023 -0.002179459 -0.004397875 14 1 -0.002446480 -0.001584010 0.001726699 15 1 -0.000598333 -0.000214311 -0.000613013 16 6 0.010411079 -0.001988583 -0.001925786 17 1 -0.003882109 -0.000663134 0.000603727 18 1 0.002187805 -0.000863304 0.001220579 19 6 0.009698407 -0.005737531 -0.004968927 20 6 -0.005015546 0.005473951 -0.005118512 21 8 -0.003149309 0.006440095 0.002271535 22 8 0.004381769 -0.001726866 0.000263615 23 8 -0.000692140 -0.000053035 0.002811749 ------------------------------------------------------------------- Cartesian Forces: Max 0.015826334 RMS 0.004314419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018971154 RMS 0.004419827 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.25553 -0.00025 0.00804 0.01138 0.01379 Eigenvalues --- 0.01630 0.01768 0.02154 0.02316 0.02906 Eigenvalues --- 0.03076 0.03458 0.03849 0.04114 0.04437 Eigenvalues --- 0.04602 0.04741 0.05019 0.05528 0.05586 Eigenvalues --- 0.06381 0.07137 0.07584 0.08243 0.08482 Eigenvalues --- 0.08972 0.10077 0.10213 0.12309 0.12883 Eigenvalues --- 0.13646 0.14127 0.14981 0.16878 0.17205 Eigenvalues --- 0.20369 0.21262 0.22231 0.24765 0.25543 Eigenvalues --- 0.27827 0.28887 0.30594 0.32312 0.33775 Eigenvalues --- 0.37785 0.38015 0.38213 0.39743 0.39914 Eigenvalues --- 0.40086 0.40363 0.40548 0.40670 0.40698 Eigenvalues --- 0.43348 0.44530 0.45983 0.52296 0.64089 Eigenvalues --- 0.70782 0.80507 0.82248 Eigenvectors required to have negative eigenvalues: R8 R7 D49 D9 D12 1 -0.59584 0.24104 -0.22909 0.22193 0.19051 A22 D51 D8 D50 D42 1 0.18934 -0.16171 -0.15937 -0.15131 0.15113 RFO step: Lambda0=5.266244260D-03 Lambda=-7.92055469D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11281788 RMS(Int)= 0.00484188 Iteration 2 RMS(Cart)= 0.00692530 RMS(Int)= 0.00079217 Iteration 3 RMS(Cart)= 0.00001829 RMS(Int)= 0.00079208 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02770 0.00008 0.00000 0.00005 0.00005 2.02775 R2 2.66914 -0.00110 0.00000 -0.01739 -0.01677 2.65237 R3 2.56833 -0.00064 0.00000 0.01361 0.01416 2.58249 R4 2.02769 -0.00004 0.00000 0.00013 0.00013 2.02782 R5 2.57628 -0.00145 0.00000 0.00886 0.00893 2.58521 R6 2.00636 0.00055 0.00000 0.00161 0.00161 2.00797 R7 2.58298 -0.00860 0.00000 0.00808 0.00830 2.59128 R8 4.44236 0.01897 0.00000 -0.10399 -0.10399 4.33836 R9 2.77920 0.00430 0.00000 0.01395 0.01429 2.79349 R10 2.00989 -0.00154 0.00000 -0.00017 -0.00017 2.00972 R11 2.80689 0.00061 0.00000 0.00175 0.00156 2.80845 R12 2.02707 0.00052 0.00000 0.00157 0.00157 2.02863 R13 2.86917 0.00055 0.00000 0.00051 0.00090 2.87007 R14 2.03157 -0.00022 0.00000 -0.00135 -0.00135 2.03022 R15 2.84848 0.00746 0.00000 0.01587 0.01503 2.86351 R16 2.04518 -0.00290 0.00000 -0.00441 -0.00441 2.04077 R17 2.05131 -0.00017 0.00000 -0.00096 -0.00096 2.05035 R18 2.95340 -0.00242 0.00000 -0.00436 -0.00502 2.94838 R19 2.03216 -0.00009 0.00000 0.00445 0.00445 2.03661 R20 2.04964 -0.00002 0.00000 0.00012 0.00012 2.04976 R21 2.25799 -0.00516 0.00000 -0.00596 -0.00596 2.25203 R22 2.63872 -0.00069 0.00000 -0.00320 -0.00353 2.63519 R23 2.25459 -0.00436 0.00000 -0.00344 -0.00344 2.25115 R24 2.64238 0.00027 0.00000 -0.00333 -0.00338 2.63900 A1 2.08608 -0.00116 0.00000 -0.00155 -0.00128 2.08480 A2 2.11103 0.00025 0.00000 -0.00898 -0.00858 2.10245 A3 2.06542 0.00152 0.00000 0.00746 0.00685 2.07227 A4 2.10445 -0.00237 0.00000 -0.01234 -0.01183 2.09262 A5 2.09564 0.00134 0.00000 -0.00883 -0.01023 2.08541 A6 2.07124 0.00123 0.00000 0.01424 0.01419 2.08543 A7 2.22660 -0.00024 0.00000 -0.00767 -0.00775 2.21885 A8 1.60428 -0.00790 0.00000 -0.01781 -0.01780 1.58648 A9 2.07868 0.00164 0.00000 0.00605 0.00588 2.08457 A10 1.82948 0.01288 0.00000 0.02668 0.02686 1.85634 A11 1.91004 -0.00325 0.00000 -0.01468 -0.01547 1.89457 A12 1.61934 0.00047 0.00000 0.03887 0.03896 1.65830 A13 2.20222 -0.00013 0.00000 0.00413 0.00385 2.20607 A14 1.86134 0.00604 0.00000 0.01471 0.01427 1.87561 A15 2.13670 -0.00579 0.00000 -0.03374 -0.03360 2.10310 A16 2.11703 -0.00129 0.00000 -0.01620 -0.01553 2.10150 A17 2.06436 0.00138 0.00000 0.01409 0.01240 2.07676 A18 2.03206 0.00018 0.00000 -0.00484 -0.00403 2.02803 A19 1.57977 0.00247 0.00000 0.03517 0.03632 1.61610 A20 2.06768 0.00253 0.00000 0.01636 0.01698 2.08466 A21 2.13111 -0.00483 0.00000 -0.02538 -0.02789 2.10322 A22 1.77448 -0.01282 0.00000 -0.03809 -0.03839 1.73609 A23 1.66883 0.01355 0.00000 0.03557 0.03562 1.70445 A24 2.03077 0.00091 0.00000 -0.00343 -0.00230 2.02847 A25 1.92351 0.00250 0.00000 0.01214 0.01324 1.93674 A26 1.84321 0.00038 0.00000 0.00236 0.00338 1.84659 A27 1.97481 -0.00208 0.00000 -0.00156 -0.00499 1.96982 A28 1.86835 -0.00032 0.00000 -0.00870 -0.00915 1.85919 A29 1.94249 0.00079 0.00000 0.00398 0.00490 1.94738 A30 1.90573 -0.00128 0.00000 -0.00917 -0.00829 1.89744 A31 1.94692 0.00369 0.00000 0.02056 0.01600 1.96291 A32 1.97756 -0.00376 0.00000 -0.02469 -0.02347 1.95409 A33 1.86598 0.00046 0.00000 -0.01144 -0.01024 1.85574 A34 1.90906 0.00436 0.00000 0.02278 0.02410 1.93316 A35 1.91097 -0.00584 0.00000 -0.01441 -0.01266 1.89831 A36 1.84956 0.00055 0.00000 0.00512 0.00425 1.85381 A37 2.28504 0.00050 0.00000 0.00093 0.00124 2.28628 A38 1.87698 -0.00377 0.00000 -0.00891 -0.00982 1.86717 A39 2.11908 0.00347 0.00000 0.00953 0.00983 2.12891 A40 2.28571 0.00156 0.00000 0.00128 0.00126 2.28697 A41 1.85846 -0.00007 0.00000 0.00194 0.00186 1.86032 A42 2.13881 -0.00151 0.00000 -0.00292 -0.00293 2.13587 A43 1.91430 0.00080 0.00000 0.00900 0.00802 1.92232 D1 -0.09625 -0.00250 0.00000 0.06310 0.06239 -0.03386 D2 2.87836 -0.00097 0.00000 0.01604 0.01626 2.89462 D3 -3.02303 -0.00565 0.00000 0.07995 0.07843 -2.94461 D4 -0.04842 -0.00412 0.00000 0.03289 0.03230 -0.01613 D5 0.03796 -0.00114 0.00000 0.01348 0.01324 0.05121 D6 2.77309 -0.00031 0.00000 -0.00674 -0.00692 2.76617 D7 2.96154 0.00189 0.00000 -0.00264 -0.00200 2.95955 D8 -0.58652 0.00271 0.00000 -0.02285 -0.02216 -0.60868 D9 -1.17465 -0.01622 0.00000 -0.00294 -0.00329 -1.17794 D10 -2.98264 -0.00327 0.00000 0.01873 0.01749 -2.96515 D11 0.51762 0.00097 0.00000 0.05925 0.05777 0.57540 D12 1.80311 -0.01507 0.00000 -0.05160 -0.05169 1.75143 D13 -0.00488 -0.00212 0.00000 -0.02992 -0.03090 -0.03578 D14 -2.78780 0.00212 0.00000 0.01060 0.00938 -2.77842 D15 -0.10480 0.00138 0.00000 0.04232 0.04199 -0.06281 D16 -2.82368 0.00233 0.00000 0.08633 0.08623 -2.73745 D17 -1.92547 0.00103 0.00000 0.04691 0.04665 -1.87883 D18 1.63883 0.00198 0.00000 0.09092 0.09089 1.72972 D19 2.63978 -0.00354 0.00000 -0.00201 -0.00205 2.63773 D20 -0.07910 -0.00260 0.00000 0.04200 0.04219 -0.03691 D21 -1.05777 -0.00088 0.00000 -0.10571 -0.10584 -1.16361 D22 1.02354 0.00071 0.00000 -0.08518 -0.08534 0.93821 D23 3.09021 0.00269 0.00000 -0.08703 -0.08689 3.00332 D24 1.20752 -0.00068 0.00000 -0.11349 -0.11390 1.09363 D25 -2.99435 0.00091 0.00000 -0.09295 -0.09339 -3.08774 D26 -0.92768 0.00290 0.00000 -0.09481 -0.09495 -1.02263 D27 -3.13929 -0.00197 0.00000 -0.11301 -0.11271 3.03119 D28 -1.05798 -0.00038 0.00000 -0.09247 -0.09221 -1.15018 D29 1.00869 0.00161 0.00000 -0.09433 -0.09376 0.91493 D30 -0.25717 -0.00050 0.00000 -0.05633 -0.05651 -0.31368 D31 2.86232 -0.00164 0.00000 -0.04098 -0.04117 2.82114 D32 -3.04041 0.00431 0.00000 -0.01327 -0.01336 -3.05377 D33 0.07907 0.00317 0.00000 0.00209 0.00198 0.08104 D34 1.37908 -0.00917 0.00000 -0.05446 -0.05432 1.32475 D35 -1.78463 -0.01030 0.00000 -0.03910 -0.03898 -1.82361 D36 -3.01972 -0.00231 0.00000 -0.09810 -0.09800 -3.11772 D37 0.05163 0.00107 0.00000 -0.07184 -0.07185 -0.02022 D38 0.52500 -0.00294 0.00000 -0.06680 -0.06710 0.45790 D39 -2.68683 0.00044 0.00000 -0.04054 -0.04095 -2.72778 D40 2.92496 -0.00123 0.00000 -0.07879 -0.07904 2.84592 D41 -1.34603 -0.00019 0.00000 -0.08184 -0.08149 -1.42752 D42 0.73755 -0.00267 0.00000 -0.09241 -0.09222 0.64533 D43 -0.60347 -0.00081 0.00000 -0.10096 -0.10126 -0.70473 D44 1.40872 0.00023 0.00000 -0.10401 -0.10370 1.30502 D45 -2.79089 -0.00225 0.00000 -0.11457 -0.11444 -2.90532 D46 -0.30836 0.00026 0.00000 -0.16100 -0.16129 -0.46965 D47 -2.47186 -0.00557 0.00000 -0.18856 -0.18775 -2.65961 D48 1.78030 -0.00445 0.00000 -0.17393 -0.17409 1.60622 D49 1.33485 0.01112 0.00000 -0.10020 -0.10107 1.23379 D50 -0.82865 0.00530 0.00000 -0.12776 -0.12752 -0.95618 D51 -2.85967 0.00641 0.00000 -0.11313 -0.11386 -2.97354 D52 -3.09837 0.00407 0.00000 -0.12522 -0.12621 3.05860 D53 1.02131 -0.00176 0.00000 -0.15278 -0.15266 0.86864 D54 -1.00971 -0.00064 0.00000 -0.13815 -0.13900 -1.14872 D55 -0.28017 0.00117 0.00000 0.16712 0.16696 -0.11320 D56 1.92150 0.00223 0.00000 0.16700 0.16661 2.08811 D57 -2.34203 0.00206 0.00000 0.17786 0.17804 -2.16398 D58 -2.45732 -0.00119 0.00000 0.14900 0.14925 -2.30808 D59 -0.25565 -0.00014 0.00000 0.14888 0.14889 -0.10676 D60 1.76400 -0.00030 0.00000 0.15974 0.16033 1.92433 D61 1.76708 -0.00047 0.00000 0.16306 0.16274 1.92981 D62 -2.31444 0.00059 0.00000 0.16294 0.16238 -2.15206 D63 -0.29478 0.00043 0.00000 0.17380 0.17382 -0.12097 D64 -0.00212 0.00127 0.00000 0.07543 0.07518 0.07306 D65 3.07730 0.00415 0.00000 0.09836 0.09813 -3.10776 D66 -0.04466 -0.00263 0.00000 -0.04997 -0.05007 -0.09472 D67 3.07713 -0.00361 0.00000 -0.03615 -0.03631 3.04082 Item Value Threshold Converged? Maximum Force 0.018971 0.000450 NO RMS Force 0.004420 0.000300 NO Maximum Displacement 0.442141 0.001800 NO RMS Displacement 0.113263 0.001200 NO Predicted change in Energy=-2.809077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.877743 1.122472 1.287119 2 1 0 -1.395933 1.501612 2.167758 3 6 0 -3.278290 1.038865 1.248513 4 1 0 -3.855020 1.323811 2.107399 5 6 0 -3.295249 2.906627 -0.735842 6 1 0 -3.910953 3.382745 -0.012464 7 6 0 -1.924978 2.909708 -0.787414 8 1 0 -1.270132 3.437113 -0.136229 9 6 0 -1.178823 0.981464 0.121268 10 1 0 -0.129242 1.204174 0.086645 11 6 0 -3.908123 0.838712 0.050694 12 1 0 -4.976392 0.937058 -0.007163 13 6 0 -1.695479 0.020217 -0.935023 14 1 0 -1.238361 0.217110 -1.893418 15 1 0 -1.358185 -0.964483 -0.628723 16 6 0 -3.252523 0.007790 -1.033699 17 1 0 -3.575280 0.303406 -2.018552 18 1 0 -3.602995 -1.008967 -0.892566 19 6 0 -1.530973 2.636369 -2.194091 20 6 0 -3.816770 2.685284 -2.101215 21 8 0 -0.456510 2.525676 -2.697557 22 8 0 -4.930860 2.688871 -2.522971 23 8 0 -2.708388 2.454715 -2.918855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073039 0.000000 3 C 1.403571 2.145323 0.000000 4 H 2.150122 2.466244 1.073079 0.000000 5 C 3.047114 3.743309 2.725159 3.301920 0.000000 6 H 3.306311 3.823265 2.735708 2.955699 1.062571 7 C 2.738637 3.315971 3.078393 3.823621 1.371245 8 H 2.784362 3.011702 3.420790 4.022631 2.177626 9 C 1.366594 2.122690 2.383640 3.350216 2.986663 10 H 2.122514 2.454385 3.360619 4.240186 3.687605 11 C 2.394099 3.351491 1.368036 2.113807 2.295763 12 H 3.363209 4.227137 2.114389 2.424547 2.690060 13 C 2.487187 3.451305 2.882839 3.952127 3.306101 14 H 3.368131 4.262385 3.835143 4.906958 3.578306 15 H 2.880238 3.728720 3.350257 4.353945 4.330033 16 C 2.918687 3.990960 2.504451 3.458528 2.914413 17 H 3.805254 4.869337 3.361966 4.259455 2.915566 18 H 3.502935 4.532076 2.980481 3.808564 3.930795 19 C 3.811948 4.509061 4.178116 5.062294 2.304820 20 C 4.205117 5.048332 3.771118 4.423518 1.478249 21 O 4.457188 5.059893 5.073905 6.006826 3.471583 22 O 5.127565 5.992348 4.435944 4.945822 2.432380 23 O 4.489439 5.338968 4.438060 5.277968 2.305250 6 7 8 9 10 6 H 0.000000 7 C 2.183669 0.000000 8 H 2.644279 1.063495 0.000000 9 C 3.639859 2.258446 2.470801 0.000000 10 H 4.365471 2.626308 2.517404 1.073507 0.000000 11 C 2.544819 2.987359 3.707509 2.733942 3.796681 12 H 2.667691 3.716352 4.472505 3.800000 4.855411 13 C 4.131106 2.902347 3.534710 1.518776 2.213291 14 H 4.549944 2.990782 3.668398 2.155631 2.474892 15 H 5.078858 3.918647 4.429938 2.093171 2.593284 16 C 3.587029 3.200650 4.061476 2.565585 3.527235 17 H 3.690447 3.321447 4.321686 3.283535 4.137441 18 H 4.489605 4.264131 5.077591 3.296405 4.233651 19 C 3.313741 1.486167 2.223516 2.867683 3.036081 20 C 2.204134 2.314155 3.303299 3.847233 4.536329 21 O 4.458416 2.439780 2.837798 3.294253 3.099235 22 O 2.797199 3.477967 4.433660 4.897451 5.663034 23 O 3.279408 2.315986 3.282788 3.708421 4.153177 11 12 13 14 15 11 C 0.000000 12 H 1.074346 0.000000 13 C 2.556827 3.530710 0.000000 14 H 3.360594 4.248431 1.079929 0.000000 15 H 3.196139 4.134443 1.084998 1.734927 0.000000 16 C 1.515306 2.211118 1.560217 2.199950 2.167449 17 H 2.163126 2.531860 2.188124 2.341858 2.907693 18 H 2.096845 2.541096 2.167865 2.845429 2.260700 19 C 3.731148 4.420546 2.908017 2.455370 3.930186 20 C 2.837055 2.964131 3.600342 3.575368 4.640438 21 O 4.723596 5.494658 3.304375 2.566595 4.156236 22 O 3.330590 3.065977 4.484528 4.487816 5.449695 23 O 3.587346 3.990624 3.299751 2.866946 4.331128 16 17 18 19 20 16 C 0.000000 17 H 1.077727 0.000000 18 H 1.084686 1.729432 0.000000 19 C 3.349577 3.106883 4.390412 0.000000 20 C 2.937165 2.395515 3.892816 2.288205 0.000000 21 O 4.114105 3.889249 5.064786 1.191722 3.416496 22 O 3.496133 2.789710 4.253875 3.416160 1.191255 23 O 3.136453 2.488007 4.111358 1.394485 1.396498 21 22 23 21 O 0.000000 22 O 4.480728 0.000000 23 O 2.263838 2.269567 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352397 0.437974 -0.732928 2 1 0 -2.948329 0.813024 -1.542628 3 6 0 -2.216207 -0.948325 -0.560764 4 1 0 -2.731741 -1.622124 -1.217816 5 6 0 0.441729 -0.715863 -1.115582 6 1 0 0.145050 -1.410943 -1.862511 7 6 0 0.342686 0.650699 -1.170428 8 1 0 0.000166 1.225950 -1.996739 9 6 0 -1.514879 1.270761 -0.045461 10 1 0 -1.479303 2.318258 -0.277624 11 6 0 -1.242836 -1.431209 0.270436 12 1 0 -1.029930 -2.484217 0.278536 13 6 0 -1.072158 0.878628 1.353435 14 1 0 -0.207256 1.448548 1.659020 15 1 0 -1.882884 1.170758 2.012679 16 6 0 -0.831411 -0.655400 1.505345 17 1 0 0.189709 -0.855942 1.785691 18 1 0 -1.447007 -1.026455 2.317689 19 6 0 1.346373 1.208844 -0.227146 20 6 0 1.534154 -1.071259 -0.185248 21 8 0 1.600606 2.335225 0.067529 22 8 0 2.009648 -2.126703 0.095878 23 8 0 1.987396 0.125734 0.373312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2038958 0.8979395 0.6845794 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7373503399 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998250 -0.038396 0.000936 0.044972 Ang= -6.78 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603111124 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0019 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 -0.001871843 -0.000109228 -0.000385163 2 1 -0.000230293 0.000710175 -0.000141588 3 6 0.000065969 -0.003735764 -0.000452536 4 1 0.001126833 0.001765786 0.000169765 5 6 0.001770405 0.001002217 -0.000306342 6 1 0.000426602 0.000274738 0.000474381 7 6 -0.005002317 0.003588927 -0.002325929 8 1 0.000574842 -0.000588476 -0.000828434 9 6 -0.000582067 -0.002862559 0.001352745 10 1 0.000345222 -0.000593704 0.000395032 11 6 0.000138309 -0.000139991 0.004194235 12 1 0.000220990 0.000709776 -0.001161596 13 6 0.000271572 -0.000247983 -0.000850589 14 1 -0.000308732 -0.000467400 0.000504550 15 1 -0.000113023 -0.000058299 -0.000234794 16 6 0.002652288 -0.000115827 -0.001338378 17 1 -0.001209316 -0.000372641 -0.000015773 18 1 0.000536368 -0.000105470 0.000298583 19 6 0.001792160 -0.002098160 0.000494352 20 6 -0.000517195 0.003332071 -0.000847143 21 8 -0.000228621 0.002182891 0.000276806 22 8 0.000689648 -0.001287942 -0.000131644 23 8 -0.000547801 -0.000783138 0.000859463 ------------------------------------------------------------------- Cartesian Forces: Max 0.005002317 RMS 0.001443170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005586609 RMS 0.001388808 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 18 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16691 -0.00096 0.00444 0.00841 0.01153 Eigenvalues --- 0.01568 0.01754 0.02208 0.02414 0.02985 Eigenvalues --- 0.03220 0.03459 0.03795 0.03993 0.04348 Eigenvalues --- 0.04614 0.04778 0.05103 0.05522 0.05638 Eigenvalues --- 0.06528 0.07126 0.07605 0.08309 0.08430 Eigenvalues --- 0.09134 0.10137 0.10439 0.12781 0.13399 Eigenvalues --- 0.13818 0.14193 0.15025 0.16870 0.17971 Eigenvalues --- 0.20531 0.21338 0.22229 0.25034 0.25639 Eigenvalues --- 0.27753 0.28779 0.30683 0.32540 0.33877 Eigenvalues --- 0.37820 0.38026 0.38298 0.39748 0.39920 Eigenvalues --- 0.40090 0.40369 0.40560 0.40680 0.40705 Eigenvalues --- 0.43577 0.44607 0.46368 0.53001 0.64129 Eigenvalues --- 0.71012 0.80544 0.83031 Eigenvectors required to have negative eigenvalues: R8 R7 D9 A22 D49 1 -0.62860 0.23532 0.20187 0.18299 -0.16173 R2 D19 A8 D16 D31 1 -0.15005 -0.14625 0.14036 0.13651 -0.13422 RFO step: Lambda0=6.083013608D-04 Lambda=-1.49720300D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09116357 RMS(Int)= 0.00645277 Iteration 2 RMS(Cart)= 0.00549531 RMS(Int)= 0.00100532 Iteration 3 RMS(Cart)= 0.00003584 RMS(Int)= 0.00100470 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02775 0.00003 0.00000 0.00046 0.00046 2.02821 R2 2.65237 -0.00181 0.00000 0.02399 0.02368 2.67604 R3 2.58249 -0.00027 0.00000 -0.02439 -0.02485 2.55764 R4 2.02782 0.00000 0.00000 -0.00067 -0.00067 2.02715 R5 2.58521 -0.00077 0.00000 -0.01871 -0.01848 2.56673 R6 2.00797 0.00020 0.00000 0.00302 0.00302 2.01099 R7 2.59128 -0.00314 0.00000 0.01903 0.01930 2.61057 R8 4.33836 0.00559 0.00000 -0.12586 -0.12586 4.21251 R9 2.79349 0.00061 0.00000 0.04458 0.04486 2.83835 R10 2.00972 -0.00045 0.00000 -0.00386 -0.00386 2.00585 R11 2.80845 -0.00110 0.00000 -0.01843 -0.01851 2.78993 R12 2.02863 0.00020 0.00000 0.00051 0.00051 2.02915 R13 2.87007 -0.00035 0.00000 -0.00945 -0.00936 2.86071 R14 2.03022 -0.00009 0.00000 0.00513 0.00513 2.03535 R15 2.86351 0.00247 0.00000 0.01735 0.01754 2.88105 R16 2.04077 -0.00066 0.00000 0.00205 0.00205 2.04282 R17 2.05035 -0.00005 0.00000 0.00080 0.00080 2.05115 R18 2.94838 -0.00075 0.00000 -0.00724 -0.00703 2.94135 R19 2.03661 0.00027 0.00000 -0.00293 -0.00293 2.03368 R20 2.04976 -0.00004 0.00000 -0.00132 -0.00132 2.04844 R21 2.25203 -0.00053 0.00000 -0.00692 -0.00692 2.24511 R22 2.63519 -0.00007 0.00000 0.01206 0.01172 2.64692 R23 2.25115 -0.00060 0.00000 -0.00870 -0.00870 2.24244 R24 2.63900 -0.00014 0.00000 -0.01109 -0.01123 2.62777 A1 2.08480 -0.00056 0.00000 -0.00793 -0.00891 2.07588 A2 2.10245 -0.00006 0.00000 0.00580 0.00494 2.10739 A3 2.07227 0.00080 0.00000 0.02401 0.02079 2.09306 A4 2.09262 -0.00094 0.00000 -0.03612 -0.03727 2.05535 A5 2.08541 0.00032 0.00000 -0.01325 -0.01590 2.06951 A6 2.08543 0.00065 0.00000 0.02642 0.02362 2.10905 A7 2.21885 -0.00049 0.00000 -0.03949 -0.04166 2.17719 A8 1.58648 -0.00193 0.00000 0.10472 0.10520 1.69168 A9 2.08457 0.00060 0.00000 0.00324 -0.00100 2.08357 A10 1.85634 0.00422 0.00000 -0.00998 -0.00978 1.84656 A11 1.89457 -0.00075 0.00000 -0.01338 -0.01422 1.88035 A12 1.65830 -0.00067 0.00000 0.01310 0.01278 1.67107 A13 2.20607 -0.00006 0.00000 0.04158 0.04096 2.24703 A14 1.87561 0.00183 0.00000 0.00463 0.00380 1.87940 A15 2.10310 -0.00158 0.00000 -0.01217 -0.01378 2.08932 A16 2.10150 -0.00028 0.00000 -0.02002 -0.02086 2.08064 A17 2.07676 0.00056 0.00000 0.03700 0.03386 2.11062 A18 2.02803 -0.00019 0.00000 0.01695 0.01674 2.04477 A19 1.61610 0.00164 0.00000 0.02278 0.02300 1.63909 A20 2.08466 0.00087 0.00000 -0.02680 -0.02966 2.05500 A21 2.10322 -0.00142 0.00000 0.02202 0.02073 2.12395 A22 1.73609 -0.00425 0.00000 0.07360 0.07466 1.81075 A23 1.70445 0.00365 0.00000 0.01030 0.00938 1.71382 A24 2.02847 0.00011 0.00000 -0.03568 -0.03710 1.99137 A25 1.93674 0.00075 0.00000 -0.02749 -0.02771 1.90903 A26 1.84659 0.00014 0.00000 0.02373 0.02343 1.87002 A27 1.96982 -0.00097 0.00000 0.00636 0.00418 1.97400 A28 1.85919 -0.00022 0.00000 0.00064 0.00114 1.86033 A29 1.94738 0.00060 0.00000 -0.03585 -0.03597 1.91141 A30 1.89744 -0.00030 0.00000 0.03771 0.03779 1.93523 A31 1.96291 0.00106 0.00000 0.00386 0.00279 1.96570 A32 1.95409 -0.00110 0.00000 0.00417 0.00433 1.95842 A33 1.85574 0.00011 0.00000 -0.01226 -0.01236 1.84339 A34 1.93316 0.00143 0.00000 -0.03365 -0.03377 1.89939 A35 1.89831 -0.00175 0.00000 0.03743 0.03834 1.93665 A36 1.85381 0.00008 0.00000 0.00309 0.00327 1.85709 A37 2.28628 -0.00012 0.00000 0.00663 0.00644 2.29273 A38 1.86717 -0.00093 0.00000 0.00904 0.00830 1.87547 A39 2.12891 0.00110 0.00000 -0.01376 -0.01394 2.11497 A40 2.28697 0.00077 0.00000 -0.01730 -0.01755 2.26942 A41 1.86032 -0.00014 0.00000 -0.00298 -0.00298 1.85735 A42 2.13587 -0.00063 0.00000 0.02007 0.01975 2.15562 A43 1.92232 -0.00012 0.00000 0.00456 0.00393 1.92625 D1 -0.03386 -0.00080 0.00000 0.10176 0.09970 0.06583 D2 2.89462 -0.00056 0.00000 -0.01736 -0.01616 2.87846 D3 -2.94461 -0.00164 0.00000 -0.00408 -0.00662 -2.95123 D4 -0.01613 -0.00140 0.00000 -0.12320 -0.12247 -0.13860 D5 0.05121 -0.00014 0.00000 -0.04159 -0.04145 0.00975 D6 2.76617 0.00004 0.00000 0.05206 0.05098 2.81714 D7 2.95955 0.00063 0.00000 0.06351 0.06498 3.02453 D8 -0.60868 0.00081 0.00000 0.15717 0.15741 -0.45127 D9 -1.17794 -0.00480 0.00000 -0.03152 -0.03208 -1.21002 D10 -2.96515 -0.00098 0.00000 -0.12578 -0.12574 -3.09089 D11 0.57540 0.00025 0.00000 -0.00220 -0.00289 0.57251 D12 1.75143 -0.00476 0.00000 -0.15782 -0.15928 1.59215 D13 -0.03578 -0.00094 0.00000 -0.25209 -0.25294 -0.28872 D14 -2.77842 0.00029 0.00000 -0.12851 -0.13009 -2.90851 D15 -0.06281 0.00053 0.00000 0.12988 0.12896 0.06615 D16 -2.73745 0.00047 0.00000 0.05990 0.05762 -2.67982 D17 -1.87883 -0.00024 0.00000 0.01673 0.01792 -1.86091 D18 1.72972 -0.00030 0.00000 -0.05325 -0.05343 1.67630 D19 2.63773 -0.00090 0.00000 0.01099 0.01266 2.65039 D20 -0.03691 -0.00096 0.00000 -0.05898 -0.05868 -0.09559 D21 -1.16361 -0.00023 0.00000 0.08275 0.08239 -1.08122 D22 0.93821 0.00038 0.00000 0.07137 0.07161 1.00981 D23 3.00332 0.00041 0.00000 0.05473 0.05517 3.05849 D24 1.09363 -0.00042 0.00000 0.07881 0.07881 1.17243 D25 -3.08774 0.00019 0.00000 0.06743 0.06803 -3.01972 D26 -1.02263 0.00023 0.00000 0.05079 0.05159 -0.97104 D27 3.03119 -0.00058 0.00000 0.06709 0.06605 3.09724 D28 -1.15018 0.00003 0.00000 0.05571 0.05527 -1.09491 D29 0.91493 0.00006 0.00000 0.03907 0.03883 0.95376 D30 -0.31368 -0.00060 0.00000 -0.06171 -0.06239 -0.37607 D31 2.82114 -0.00032 0.00000 -0.09776 -0.09828 2.72286 D32 -3.05377 0.00098 0.00000 0.05868 0.05832 -2.99546 D33 0.08104 0.00127 0.00000 0.02263 0.02242 0.10347 D34 1.32475 -0.00314 0.00000 0.06716 0.06699 1.39174 D35 -1.82361 -0.00285 0.00000 0.03111 0.03109 -1.79252 D36 -3.11772 -0.00085 0.00000 0.02493 0.02430 -3.09342 D37 -0.02022 0.00031 0.00000 0.07544 0.07540 0.05519 D38 0.45790 -0.00132 0.00000 -0.05693 -0.05637 0.40153 D39 -2.72778 -0.00016 0.00000 -0.00643 -0.00526 -2.73304 D40 2.84592 -0.00027 0.00000 -0.13414 -0.13442 2.71150 D41 -1.42752 -0.00008 0.00000 -0.13373 -0.13415 -1.56167 D42 0.64533 -0.00090 0.00000 -0.06915 -0.06919 0.57613 D43 -0.70473 -0.00012 0.00000 -0.05353 -0.05296 -0.75769 D44 1.30502 0.00006 0.00000 -0.05312 -0.05269 1.25233 D45 -2.90532 -0.00076 0.00000 0.01147 0.01227 -2.89306 D46 -0.46965 0.00010 0.00000 0.07936 0.07867 -0.39097 D47 -2.65961 -0.00177 0.00000 0.11807 0.11810 -2.54151 D48 1.60622 -0.00137 0.00000 0.11941 0.11922 1.72544 D49 1.23379 0.00396 0.00000 0.11728 0.11681 1.35060 D50 -0.95618 0.00209 0.00000 0.15599 0.15624 -0.79994 D51 -2.97354 0.00249 0.00000 0.15733 0.15737 -2.81617 D52 3.05860 0.00111 0.00000 0.19772 0.19639 -3.02819 D53 0.86864 -0.00076 0.00000 0.23643 0.23581 1.10445 D54 -1.14872 -0.00036 0.00000 0.23778 0.23694 -0.91178 D55 -0.11320 0.00038 0.00000 -0.04404 -0.04410 -0.15731 D56 2.08811 0.00086 0.00000 -0.06205 -0.06230 2.02581 D57 -2.16398 0.00074 0.00000 -0.05526 -0.05570 -2.21968 D58 -2.30808 -0.00033 0.00000 0.01668 0.01673 -2.29134 D59 -0.10676 0.00014 0.00000 -0.00133 -0.00147 -0.10823 D60 1.92433 0.00002 0.00000 0.00546 0.00514 1.92947 D61 1.92981 -0.00023 0.00000 0.01351 0.01391 1.94372 D62 -2.15206 0.00025 0.00000 -0.00451 -0.00429 -2.15635 D63 -0.12097 0.00013 0.00000 0.00229 0.00231 -0.11865 D64 0.07306 0.00051 0.00000 -0.06096 -0.06092 0.01214 D65 -3.10776 0.00152 0.00000 -0.01546 -0.01554 -3.12330 D66 -0.09472 -0.00109 0.00000 0.02628 0.02572 -0.06900 D67 3.04082 -0.00083 0.00000 -0.00609 -0.00741 3.03341 Item Value Threshold Converged? Maximum Force 0.005587 0.000450 NO RMS Force 0.001389 0.000300 NO Maximum Displacement 0.354417 0.001800 NO RMS Displacement 0.091625 0.001200 NO Predicted change in Energy=-8.957120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.876143 1.141839 1.309383 2 1 0 -1.425986 1.530589 2.202786 3 6 0 -3.287427 1.050167 1.237178 4 1 0 -3.855933 1.433609 2.062105 5 6 0 -3.340396 2.895617 -0.716991 6 1 0 -3.897540 3.442267 0.006349 7 6 0 -1.963478 2.912654 -0.827578 8 1 0 -1.253321 3.401983 -0.208776 9 6 0 -1.125628 0.880027 0.213941 10 1 0 -0.067167 1.057261 0.249281 11 6 0 -3.864749 0.859162 0.022650 12 1 0 -4.940639 0.839228 -0.023504 13 6 0 -1.637120 -0.033408 -0.879525 14 1 0 -1.144297 0.210347 -1.810275 15 1 0 -1.331726 -1.042699 -0.622225 16 6 0 -3.179650 0.047612 -1.071148 17 1 0 -3.387731 0.432785 -2.054254 18 1 0 -3.628168 -0.938258 -1.027380 19 6 0 -1.622459 2.604908 -2.230670 20 6 0 -3.907758 2.705909 -2.094700 21 8 0 -0.573678 2.470115 -2.772317 22 8 0 -5.031148 2.765390 -2.472315 23 8 0 -2.825058 2.483243 -2.938400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073283 0.000000 3 C 1.416101 2.151318 0.000000 4 H 2.138058 2.435948 1.072722 0.000000 5 C 3.053845 3.748782 2.688358 3.182236 0.000000 6 H 3.328049 3.819349 2.758499 2.874469 1.064169 7 C 2.776692 3.373738 3.079759 3.757557 1.381457 8 H 2.793020 3.057378 3.429199 3.975549 2.206937 9 C 1.353444 2.113989 2.397778 3.343162 3.135991 10 H 2.098419 2.426234 3.368392 4.216956 3.876501 11 C 2.385403 3.339367 1.358257 2.118831 2.229162 12 H 3.355488 4.217479 2.089718 2.424797 2.696375 13 C 2.495928 3.462846 2.894491 3.965912 3.392161 14 H 3.336995 4.234034 3.819067 4.883100 3.637141 15 H 2.966430 3.822484 3.415002 4.439522 4.421999 16 C 2.926327 3.999150 2.518948 3.492223 2.874439 17 H 3.755225 4.814147 3.350336 4.262075 2.802866 18 H 3.585646 4.623720 3.032847 3.901609 3.857169 19 C 3.838867 4.565993 4.149134 4.978782 2.308039 20 C 4.261637 5.099897 3.771962 4.347466 1.501988 21 O 4.485644 5.134276 5.045467 5.934575 3.472772 22 O 5.185674 6.031459 4.443297 4.869880 2.440648 23 O 4.554499 5.412647 4.438800 5.212436 2.317387 6 7 8 9 10 6 H 0.000000 7 C 2.171755 0.000000 8 H 2.653261 1.061452 0.000000 9 C 3.780432 2.432761 2.560323 0.000000 10 H 4.518741 2.863233 2.667301 1.073778 0.000000 11 C 2.583364 2.924816 3.652267 2.745872 3.809493 12 H 2.804417 3.716062 4.494257 3.822611 4.885967 13 C 4.239644 2.964539 3.521238 1.513822 2.220026 14 H 4.617983 2.989851 3.572565 2.132198 2.473710 15 H 5.205134 4.010748 4.464559 2.106781 2.601628 16 C 3.633186 3.121997 3.963108 2.561909 3.528523 17 H 3.682794 3.111749 4.096050 3.234478 4.089302 18 H 4.508897 4.200076 5.014748 3.333129 4.276995 19 C 3.298699 1.476370 2.204460 3.032850 3.311238 20 C 2.226372 2.329928 3.329754 4.050174 4.791912 21 O 4.440059 2.430925 2.811056 3.427939 3.373835 22 O 2.808381 3.483884 4.449813 5.101339 5.913197 23 O 3.277421 2.319975 3.281050 3.923725 4.449797 11 12 13 14 15 11 C 0.000000 12 H 1.077063 0.000000 13 C 2.563773 3.522428 0.000000 14 H 3.343865 4.242670 1.081011 0.000000 15 H 3.232514 4.113924 1.085421 1.736870 0.000000 16 C 1.524587 2.196655 1.556497 2.171510 2.192062 17 H 2.173218 2.588565 2.159158 2.267598 2.907734 18 H 2.095054 2.426892 2.192005 2.846372 2.334246 19 C 3.626699 4.358845 2.964207 2.477760 3.997082 20 C 2.809892 2.973414 3.759827 3.734359 4.780814 21 O 4.608488 5.411664 3.313789 2.521444 4.187767 22 O 3.349483 3.116884 4.678641 4.698314 5.622286 23 O 3.533612 3.959177 3.461747 3.043629 4.475151 16 17 18 19 20 16 C 0.000000 17 H 1.076176 0.000000 18 H 1.083985 1.729751 0.000000 19 C 3.210779 2.804537 4.245563 0.000000 20 C 2.940126 2.332200 3.807531 2.291567 0.000000 21 O 3.943804 3.547565 4.898134 1.188062 3.410404 22 O 3.574581 2.883859 4.215827 3.421010 1.186650 23 O 3.089444 2.302757 4.000456 1.400689 1.390557 21 22 23 21 O 0.000000 22 O 4.477302 0.000000 23 O 2.257536 2.272372 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400258 0.112600 -0.784852 2 1 0 -3.032477 0.317502 -1.627616 3 6 0 -2.069562 -1.231776 -0.487133 4 1 0 -2.417788 -1.992473 -1.158558 5 6 0 0.513719 -0.758199 -1.061289 6 1 0 0.331807 -1.480093 -1.821706 7 6 0 0.301878 0.600031 -1.198241 8 1 0 -0.110963 1.128352 -2.021114 9 6 0 -1.807340 1.120532 -0.103433 10 1 0 -1.983118 2.134614 -0.409602 11 6 0 -1.041266 -1.474092 0.366537 12 1 0 -0.770314 -2.500877 0.546434 13 6 0 -1.271579 0.904222 1.295790 14 1 0 -0.490962 1.624639 1.496346 15 1 0 -2.080408 1.123609 1.985574 16 6 0 -0.722685 -0.534295 1.523971 17 1 0 0.333588 -0.475702 1.721481 18 1 0 -1.173242 -0.986868 2.399871 19 6 0 1.216128 1.292460 -0.268533 20 6 0 1.674480 -0.948351 -0.127240 21 8 0 1.353143 2.445022 -0.014922 22 8 0 2.270024 -1.933929 0.159292 23 8 0 2.005930 0.314969 0.350058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2131577 0.8766241 0.6730943 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.7745968257 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.08D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998038 0.031591 0.000622 -0.054047 Ang= 7.18 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.599197613 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0019 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 -0.002308016 -0.009891689 0.004003600 2 1 0.000543868 0.002456225 -0.001495790 3 6 0.012642495 0.010742377 -0.002184810 4 1 -0.003283824 -0.005010365 0.000376841 5 6 0.024691354 0.011500789 -0.008642938 6 1 -0.003181845 -0.005163048 0.001536485 7 6 -0.021366133 0.004359807 -0.008891288 8 1 -0.001178813 -0.001300296 0.002501006 9 6 -0.003315472 -0.002083601 0.007436165 10 1 0.000073900 0.000781964 -0.002866765 11 6 -0.013448801 -0.017179833 0.005530807 12 1 0.000621048 0.008235481 -0.004180430 13 6 0.002031875 0.002466314 -0.006099821 14 1 0.001693606 -0.003087983 0.000922081 15 1 -0.001816415 -0.000131193 0.001286301 16 6 0.003108665 0.000955298 0.004118951 17 1 -0.003277940 -0.001567721 0.001048248 18 1 0.003892355 -0.001831148 0.000177357 19 6 -0.003616441 0.004440333 0.001433796 20 6 0.009233146 0.008531143 0.010322508 21 8 0.007388590 -0.000756829 -0.003075349 22 8 -0.004785318 -0.002570281 -0.003566767 23 8 -0.004341883 -0.003895743 0.000309810 ------------------------------------------------------------------- Cartesian Forces: Max 0.024691354 RMS 0.006704612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018067468 RMS 0.003734108 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13750 -0.00413 0.00830 0.01104 0.01259 Eigenvalues --- 0.01495 0.01689 0.02127 0.02311 0.03004 Eigenvalues --- 0.03271 0.03486 0.03943 0.04000 0.04417 Eigenvalues --- 0.04624 0.04830 0.05118 0.05516 0.05801 Eigenvalues --- 0.06578 0.07113 0.07396 0.08208 0.08378 Eigenvalues --- 0.09148 0.09966 0.10558 0.12646 0.13496 Eigenvalues --- 0.13643 0.14322 0.14932 0.16810 0.18734 Eigenvalues --- 0.20672 0.21444 0.22107 0.24976 0.25524 Eigenvalues --- 0.27945 0.28773 0.30748 0.32347 0.33811 Eigenvalues --- 0.37831 0.38029 0.38315 0.39752 0.39917 Eigenvalues --- 0.40085 0.40372 0.40549 0.40686 0.40699 Eigenvalues --- 0.43452 0.44631 0.46584 0.52879 0.64327 Eigenvalues --- 0.71265 0.80555 0.83248 Eigenvectors required to have negative eigenvalues: R8 R7 D9 D49 D19 1 0.63209 -0.19979 -0.18625 0.18047 0.16550 D38 R2 D12 A22 D39 1 -0.15944 0.15599 -0.15512 -0.15031 -0.13929 RFO step: Lambda0=4.818546233D-03 Lambda=-9.67505116D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13096115 RMS(Int)= 0.00606932 Iteration 2 RMS(Cart)= 0.00868775 RMS(Int)= 0.00070332 Iteration 3 RMS(Cart)= 0.00003211 RMS(Int)= 0.00070294 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02821 -0.00013 0.00000 -0.00005 -0.00005 2.02816 R2 2.67604 -0.00370 0.00000 -0.00875 -0.00816 2.66788 R3 2.55764 -0.00184 0.00000 0.00699 0.00746 2.56510 R4 2.02715 0.00024 0.00000 -0.00008 -0.00008 2.02707 R5 2.56673 0.00385 0.00000 0.00000 0.00012 2.56686 R6 2.01099 0.00006 0.00000 -0.00315 -0.00315 2.00784 R7 2.61057 -0.01807 0.00000 -0.00036 -0.00026 2.61032 R8 4.21251 0.01718 0.00000 0.05914 0.05914 4.27165 R9 2.83835 -0.00542 0.00000 -0.02291 -0.02282 2.81552 R10 2.00585 0.00007 0.00000 0.00170 0.00170 2.00755 R11 2.78993 0.00049 0.00000 -0.00007 -0.00008 2.78986 R12 2.02915 0.00011 0.00000 0.00006 0.00006 2.02921 R13 2.86071 0.00092 0.00000 0.00987 0.00995 2.87065 R14 2.03535 -0.00059 0.00000 -0.00258 -0.00258 2.03277 R15 2.88105 0.00093 0.00000 -0.01132 -0.01186 2.86919 R16 2.04282 -0.00072 0.00000 -0.00382 -0.00382 2.03899 R17 2.05115 -0.00008 0.00000 -0.00085 -0.00085 2.05030 R18 2.94135 0.00045 0.00000 0.00778 0.00718 2.94854 R19 2.03368 -0.00088 0.00000 0.00463 0.00463 2.03831 R20 2.04844 0.00006 0.00000 0.00093 0.00093 2.04937 R21 2.24511 0.00801 0.00000 0.00409 0.00409 2.24920 R22 2.64692 -0.00077 0.00000 -0.00604 -0.00616 2.64076 R23 2.24244 0.00554 0.00000 0.00426 0.00426 2.24670 R24 2.62777 -0.00232 0.00000 -0.00091 -0.00098 2.62679 A1 2.07588 0.00146 0.00000 0.00206 0.00215 2.07803 A2 2.10739 -0.00020 0.00000 -0.00554 -0.00543 2.10196 A3 2.09306 -0.00137 0.00000 -0.00122 -0.00215 2.09092 A4 2.05535 0.00187 0.00000 0.02133 0.02039 2.07574 A5 2.06951 0.00468 0.00000 0.00944 0.00687 2.07638 A6 2.10905 -0.00522 0.00000 0.00029 -0.00109 2.10795 A7 2.17719 0.00137 0.00000 0.03880 0.03822 2.21541 A8 1.69168 -0.00799 0.00000 -0.09738 -0.09704 1.59464 A9 2.08357 -0.00069 0.00000 -0.00224 -0.00379 2.07978 A10 1.84656 0.00975 0.00000 0.02315 0.02328 1.86983 A11 1.88035 -0.00108 0.00000 0.00220 0.00163 1.88197 A12 1.67107 -0.00057 0.00000 0.01224 0.01210 1.68317 A13 2.24703 -0.00426 0.00000 -0.00794 -0.00813 2.23890 A14 1.87940 0.00527 0.00000 0.00186 0.00206 1.88146 A15 2.08932 -0.00059 0.00000 -0.00036 -0.00047 2.08884 A16 2.08064 0.00151 0.00000 0.00689 0.00752 2.08816 A17 2.11062 0.00082 0.00000 -0.00019 -0.00179 2.10883 A18 2.04477 -0.00230 0.00000 -0.01092 -0.01008 2.03470 A19 1.63909 0.00153 0.00000 0.01473 0.01521 1.65430 A20 2.05500 0.00222 0.00000 0.01162 0.01184 2.06684 A21 2.12395 -0.00534 0.00000 -0.01692 -0.01821 2.10574 A22 1.81075 -0.00885 0.00000 -0.06429 -0.06422 1.74653 A23 1.71382 0.00758 0.00000 0.00780 0.00766 1.72148 A24 1.99137 0.00265 0.00000 0.02410 0.02457 2.01593 A25 1.90903 0.00135 0.00000 0.01218 0.01292 1.92195 A26 1.87002 -0.00085 0.00000 -0.00869 -0.00778 1.86225 A27 1.97400 -0.00050 0.00000 0.00369 0.00033 1.97433 A28 1.86033 -0.00048 0.00000 -0.01090 -0.01114 1.84919 A29 1.91141 0.00163 0.00000 0.02076 0.02141 1.93282 A30 1.93523 -0.00118 0.00000 -0.01830 -0.01739 1.91784 A31 1.96570 0.00201 0.00000 0.00690 0.00290 1.96860 A32 1.95842 -0.00277 0.00000 0.00225 0.00325 1.96167 A33 1.84339 0.00236 0.00000 -0.01527 -0.01428 1.82911 A34 1.89939 0.00282 0.00000 0.02095 0.02196 1.92134 A35 1.93665 -0.00477 0.00000 -0.01927 -0.01813 1.91851 A36 1.85709 0.00002 0.00000 0.00237 0.00192 1.85901 A37 2.29273 0.00110 0.00000 -0.00094 -0.00122 2.29151 A38 1.87547 -0.00370 0.00000 -0.00646 -0.00669 1.86878 A39 2.11497 0.00261 0.00000 0.00765 0.00737 2.12234 A40 2.26942 0.00126 0.00000 -0.00131 -0.00140 2.26802 A41 1.85735 0.00303 0.00000 0.00240 0.00258 1.85993 A42 2.15562 -0.00423 0.00000 -0.00086 -0.00097 2.15465 A43 1.92625 -0.00379 0.00000 0.00298 0.00296 1.92921 D1 0.06583 -0.00388 0.00000 -0.05743 -0.05809 0.00775 D2 2.87846 -0.00063 0.00000 0.04287 0.04346 2.92192 D3 -2.95123 -0.00290 0.00000 -0.01453 -0.01566 -2.96688 D4 -0.13860 0.00035 0.00000 0.08578 0.08589 -0.05270 D5 0.00975 0.00040 0.00000 0.00861 0.00859 0.01834 D6 2.81714 0.00007 0.00000 -0.00791 -0.00795 2.80919 D7 3.02453 -0.00048 0.00000 -0.03453 -0.03388 2.99065 D8 -0.45127 -0.00081 0.00000 -0.05105 -0.05042 -0.50169 D9 -1.21002 -0.00974 0.00000 -0.00350 -0.00381 -1.21383 D10 -3.09089 -0.00093 0.00000 0.05951 0.05897 -3.03192 D11 0.57251 -0.00079 0.00000 0.01189 0.01110 0.58361 D12 1.59215 -0.00493 0.00000 0.10415 0.10388 1.69603 D13 -0.28872 0.00388 0.00000 0.16716 0.16666 -0.12206 D14 -2.90851 0.00402 0.00000 0.11954 0.11879 -2.78972 D15 0.06615 0.00111 0.00000 -0.05554 -0.05627 0.00989 D16 -2.67982 -0.00040 0.00000 -0.03789 -0.03882 -2.71865 D17 -1.86091 0.00279 0.00000 0.03361 0.03391 -1.82700 D18 1.67630 0.00129 0.00000 0.05126 0.05136 1.72765 D19 2.65039 0.00006 0.00000 0.01038 0.01070 2.66109 D20 -0.09559 -0.00145 0.00000 0.02804 0.02815 -0.06744 D21 -1.08122 -0.00166 0.00000 -0.16015 -0.16064 -1.24186 D22 1.00981 -0.00076 0.00000 -0.15726 -0.15734 0.85247 D23 3.05849 0.00216 0.00000 -0.14733 -0.14673 2.91176 D24 1.17243 -0.00006 0.00000 -0.15331 -0.15377 1.01866 D25 -3.01972 0.00083 0.00000 -0.15043 -0.15048 3.11299 D26 -0.97104 0.00376 0.00000 -0.14050 -0.13987 -1.11091 D27 3.09724 0.00067 0.00000 -0.14193 -0.14249 2.95475 D28 -1.09491 0.00156 0.00000 -0.13905 -0.13919 -1.23410 D29 0.95376 0.00449 0.00000 -0.12912 -0.12858 0.82518 D30 -0.37607 0.00129 0.00000 0.04734 0.04691 -0.32915 D31 2.72286 0.00268 0.00000 0.05352 0.05295 2.77581 D32 -2.99546 0.00148 0.00000 -0.02974 -0.02957 -3.02503 D33 0.10347 0.00287 0.00000 -0.02356 -0.02353 0.07994 D34 1.39174 -0.00852 0.00000 -0.05956 -0.05952 1.33222 D35 -1.79252 -0.00713 0.00000 -0.05338 -0.05348 -1.84600 D36 -3.09342 0.00069 0.00000 0.01978 0.01977 -3.07366 D37 0.05519 -0.00037 0.00000 -0.02351 -0.02355 0.03164 D38 0.40153 0.00050 0.00000 0.03765 0.03757 0.43910 D39 -2.73304 -0.00056 0.00000 -0.00565 -0.00575 -2.73879 D40 2.71150 0.00191 0.00000 -0.04224 -0.04247 2.66902 D41 -1.56167 0.00158 0.00000 -0.05351 -0.05325 -1.61492 D42 0.57613 -0.00082 0.00000 -0.08033 -0.08020 0.49594 D43 -0.75769 0.00227 0.00000 -0.05519 -0.05534 -0.81303 D44 1.25233 0.00194 0.00000 -0.06647 -0.06612 1.18621 D45 -2.89306 -0.00046 0.00000 -0.09328 -0.09306 -2.98612 D46 -0.39097 0.00024 0.00000 -0.13410 -0.13426 -0.52523 D47 -2.54151 -0.00289 0.00000 -0.16880 -0.16840 -2.70991 D48 1.72544 -0.00290 0.00000 -0.16382 -0.16397 1.56147 D49 1.35060 0.00568 0.00000 -0.11558 -0.11587 1.23473 D50 -0.79994 0.00254 0.00000 -0.15029 -0.15001 -0.94995 D51 -2.81617 0.00254 0.00000 -0.14530 -0.14559 -2.96176 D52 -3.02819 0.00039 0.00000 -0.17724 -0.17777 3.07722 D53 1.10445 -0.00275 0.00000 -0.21195 -0.21191 0.89254 D54 -0.91178 -0.00275 0.00000 -0.20696 -0.20748 -1.11926 D55 -0.15731 0.00248 0.00000 0.15769 0.15764 0.00033 D56 2.02581 0.00243 0.00000 0.18119 0.18095 2.20675 D57 -2.21968 0.00140 0.00000 0.18557 0.18579 -2.03390 D58 -2.29134 -0.00009 0.00000 0.12436 0.12451 -2.16683 D59 -0.10823 -0.00015 0.00000 0.14785 0.14782 0.03959 D60 1.92947 -0.00117 0.00000 0.15224 0.15266 2.08213 D61 1.94372 0.00020 0.00000 0.13590 0.13568 2.07940 D62 -2.15635 0.00014 0.00000 0.15939 0.15898 -1.99737 D63 -0.11865 -0.00088 0.00000 0.16378 0.16382 0.04517 D64 0.01214 0.00236 0.00000 0.00808 0.00822 0.02036 D65 -3.12330 0.00144 0.00000 -0.02986 -0.02995 3.12994 D66 -0.06900 -0.00302 0.00000 0.00856 0.00846 -0.06054 D67 3.03341 -0.00160 0.00000 0.01422 0.01399 3.04740 Item Value Threshold Converged? Maximum Force 0.018067 0.000450 NO RMS Force 0.003734 0.000300 NO Maximum Displacement 0.458473 0.001800 NO RMS Displacement 0.131594 0.001200 NO Predicted change in Energy=-4.827113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845287 1.108551 1.276101 2 1 0 -1.344394 1.458667 2.158370 3 6 0 -3.256364 1.067223 1.259369 4 1 0 -3.795403 1.393914 2.127330 5 6 0 -3.346654 2.901483 -0.764056 6 1 0 -4.012161 3.387854 -0.093639 7 6 0 -1.967613 2.980691 -0.768021 8 1 0 -1.337796 3.525453 -0.108360 9 6 0 -1.150539 0.896475 0.129424 10 1 0 -0.090133 1.064712 0.112092 11 6 0 -3.894917 0.875755 0.075887 12 1 0 -4.967999 0.947911 0.055588 13 6 0 -1.717664 0.019147 -0.973429 14 1 0 -1.318653 0.320493 -1.929567 15 1 0 -1.343796 -0.983993 -0.797097 16 6 0 -3.277591 0.006211 -1.004885 17 1 0 -3.630345 0.263956 -1.991074 18 1 0 -3.643091 -0.993711 -0.798338 19 6 0 -1.501687 2.670648 -2.134159 20 6 0 -3.791997 2.629787 -2.159650 21 8 0 -0.405274 2.560740 -2.584087 22 8 0 -4.888552 2.593370 -2.617614 23 8 0 -2.639291 2.455010 -2.916573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073254 0.000000 3 C 1.411781 2.148735 0.000000 4 H 2.146852 2.452061 1.072682 0.000000 5 C 3.103377 3.825093 2.732564 3.291543 0.000000 6 H 3.430270 3.988770 2.790553 2.992572 1.062504 7 C 2.774582 3.356891 3.071245 3.773822 1.381320 8 H 2.831201 3.067525 3.405067 3.947354 2.203359 9 C 1.357394 2.114299 2.395919 3.351772 3.105042 10 H 2.106515 2.432206 3.367681 4.230672 3.840090 11 C 2.386564 3.343903 1.358322 2.118209 2.260458 12 H 3.356603 4.220554 2.095953 2.421986 2.667774 13 C 2.502693 3.466946 2.907138 3.977649 3.317425 14 H 3.342855 4.243504 3.805475 4.872877 3.483204 15 H 2.988040 3.834237 3.477709 4.496342 4.371436 16 C 2.910247 3.981590 2.500608 3.464769 2.906092 17 H 3.817617 4.885774 3.369047 4.273793 2.922773 18 H 3.457585 4.476638 2.937884 3.779350 3.906608 19 C 3.766707 4.463120 4.143175 5.005145 2.309626 20 C 4.231811 5.099763 3.797130 4.461569 1.489910 21 O 4.368471 4.958569 5.013129 5.920465 3.475678 22 O 5.160151 6.054637 4.474836 5.014795 2.430650 23 O 4.474584 5.331463 4.443559 5.282374 2.309335 6 7 8 9 10 6 H 0.000000 7 C 2.191061 0.000000 8 H 2.677943 1.062351 0.000000 9 C 3.800737 2.411840 2.646343 0.000000 10 H 4.563071 2.823208 2.767762 1.073809 0.000000 11 C 2.520542 2.976144 3.686966 2.744978 3.809645 12 H 2.624732 3.716563 4.455220 3.818520 4.879592 13 C 4.169765 2.979162 3.631367 1.519085 2.218201 14 H 4.475971 2.974389 3.686317 2.144635 2.496296 15 H 5.169920 4.013566 4.561743 2.105220 2.568169 16 C 3.578474 3.258785 4.117235 2.569742 3.539484 17 H 3.674886 3.411918 4.408827 3.323556 4.194951 18 H 4.453193 4.313237 5.119892 3.262876 4.205888 19 C 3.313697 1.476329 2.204862 2.897379 3.101154 20 C 2.211683 2.321237 3.321613 3.901478 4.616716 21 O 4.460502 2.432151 2.815935 3.269303 3.099482 22 O 2.787421 3.478922 4.446685 4.939475 5.728256 23 O 3.274740 2.311659 3.275026 3.731422 4.195705 11 12 13 14 15 11 C 0.000000 12 H 1.075697 0.000000 13 C 2.564229 3.533576 0.000000 14 H 3.311690 4.201454 1.078989 0.000000 15 H 3.275512 4.194541 1.084970 1.727658 0.000000 16 C 1.518310 2.206555 1.560298 2.188891 2.182485 17 H 2.171779 2.538886 2.180340 2.313200 2.865530 18 H 2.079083 2.500893 2.182615 2.899969 2.299315 19 C 3.719341 4.447262 2.902481 2.366134 3.894749 20 C 2.843387 3.019763 3.539127 3.391638 4.572706 21 O 4.700238 5.512491 3.282724 2.506265 4.079128 22 O 3.345514 3.140041 4.402784 4.287605 5.355101 23 O 3.609080 4.065461 3.249405 2.697115 4.242314 16 17 18 19 20 16 C 0.000000 17 H 1.078628 0.000000 18 H 1.084479 1.733352 0.000000 19 C 3.395338 3.216181 4.449444 0.000000 20 C 2.912258 2.377331 3.873639 2.290817 0.000000 21 O 4.155683 4.003493 5.128984 1.190225 3.413914 22 O 3.448114 2.720626 4.210474 3.422069 1.188902 23 O 3.171529 2.576714 4.169917 1.397431 1.390039 21 22 23 21 O 0.000000 22 O 4.483522 0.000000 23 O 2.261096 2.273256 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356279 0.456747 -0.693727 2 1 0 -2.978312 0.873099 -1.462882 3 6 0 -2.196911 -0.944280 -0.624069 4 1 0 -2.696154 -1.559908 -1.346844 5 6 0 0.480254 -0.725700 -1.125985 6 1 0 0.246168 -1.437698 -1.879096 7 6 0 0.361920 0.647562 -1.216497 8 1 0 0.014273 1.225490 -2.037308 9 6 0 -1.580155 1.263006 0.074450 10 1 0 -1.603091 2.325532 -0.079108 11 6 0 -1.221343 -1.456738 0.170094 12 1 0 -1.039714 -2.516528 0.138788 13 6 0 -1.038930 0.780701 1.409394 14 1 0 -0.121022 1.296214 1.645846 15 1 0 -1.755389 1.085829 2.164869 16 6 0 -0.834716 -0.765165 1.465282 17 1 0 0.174699 -0.994736 1.768295 18 1 0 -1.487633 -1.197278 2.215664 19 6 0 1.299418 1.246273 -0.245832 20 6 0 1.570356 -1.026690 -0.155977 21 8 0 1.492650 2.379287 0.063322 22 8 0 2.067923 -2.066603 0.134707 23 8 0 1.982488 0.193027 0.368092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1962051 0.8964196 0.6850552 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.4363549436 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998130 -0.043630 -0.001616 0.042774 Ang= -7.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.601964304 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0019 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 0.000507314 -0.004902873 0.000715782 2 1 0.000288202 0.002031841 -0.001061132 3 6 0.005020351 0.000375607 -0.001052132 4 1 -0.001017564 0.000550790 -0.000733936 5 6 0.024215359 0.009098618 -0.003111036 6 1 -0.000058546 -0.001168038 0.001770673 7 6 -0.022177295 0.004221343 -0.008191028 8 1 -0.000458810 -0.003871411 0.003944133 9 6 -0.002934128 -0.003597706 0.006582981 10 1 -0.000224007 0.001139413 -0.002165923 11 6 -0.009386513 -0.009211098 0.006855223 12 1 0.000503217 0.002835482 -0.003191314 13 6 0.000321502 0.003185459 -0.002174255 14 1 0.000950913 -0.002478187 0.000047446 15 1 -0.001319376 -0.000235346 0.001474479 16 6 0.003951629 0.000576457 0.000994494 17 1 -0.002363113 -0.000760555 0.001159577 18 1 0.002637167 -0.001466136 -0.001272464 19 6 -0.001541379 0.001172514 -0.000198157 20 6 0.004314991 0.007719847 0.006679288 21 8 0.002930901 0.002615537 -0.001759499 22 8 -0.001477043 -0.002898077 -0.003442926 23 8 -0.002683771 -0.004933481 -0.001870274 ------------------------------------------------------------------- Cartesian Forces: Max 0.024215359 RMS 0.005278419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019597199 RMS 0.002929030 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 18 25 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13606 -0.00321 0.00728 0.01020 0.01329 Eigenvalues --- 0.01603 0.01714 0.02056 0.02262 0.02961 Eigenvalues --- 0.03239 0.03483 0.03967 0.04059 0.04408 Eigenvalues --- 0.04617 0.04816 0.05111 0.05503 0.05829 Eigenvalues --- 0.06616 0.07112 0.07448 0.08196 0.08536 Eigenvalues --- 0.09215 0.10008 0.10570 0.12703 0.13554 Eigenvalues --- 0.13977 0.14509 0.15016 0.16743 0.19716 Eigenvalues --- 0.21113 0.21339 0.22291 0.24993 0.25444 Eigenvalues --- 0.27870 0.28631 0.30715 0.32530 0.33868 Eigenvalues --- 0.37849 0.38029 0.38373 0.39764 0.39921 Eigenvalues --- 0.40086 0.40376 0.40555 0.40700 0.40713 Eigenvalues --- 0.43552 0.44606 0.47134 0.52999 0.64404 Eigenvalues --- 0.71369 0.80565 0.83370 Eigenvectors required to have negative eigenvalues: R8 D8 D42 D9 R7 1 -0.61795 -0.18948 0.18548 0.18128 0.17661 D12 D49 D19 R2 D41 1 0.17210 -0.16982 -0.16924 -0.15782 0.15738 RFO step: Lambda0=2.896858684D-03 Lambda=-5.92231907D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12081374 RMS(Int)= 0.00596655 Iteration 2 RMS(Cart)= 0.00806653 RMS(Int)= 0.00105777 Iteration 3 RMS(Cart)= 0.00001906 RMS(Int)= 0.00105766 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02816 -0.00007 0.00000 -0.00069 -0.00069 2.02746 R2 2.66788 -0.00160 0.00000 -0.03551 -0.03508 2.63280 R3 2.56510 -0.00338 0.00000 0.02459 0.02521 2.59031 R4 2.02707 0.00009 0.00000 0.00104 0.00104 2.02811 R5 2.56686 0.00128 0.00000 0.03316 0.03295 2.59981 R6 2.00784 0.00062 0.00000 0.00504 0.00504 2.01288 R7 2.61032 -0.01960 0.00000 -0.04302 -0.04315 2.56717 R8 4.27165 0.01375 0.00000 -0.10531 -0.10531 4.16634 R9 2.81552 -0.00085 0.00000 -0.00906 -0.00815 2.80737 R10 2.00755 0.00019 0.00000 0.00276 0.00276 2.01031 R11 2.78986 0.00202 0.00000 0.00966 0.00863 2.79849 R12 2.02921 -0.00001 0.00000 0.00107 0.00107 2.03027 R13 2.87065 -0.00033 0.00000 -0.00453 -0.00394 2.86671 R14 2.03277 -0.00025 0.00000 -0.00281 -0.00281 2.02996 R15 2.86919 0.00191 0.00000 0.01499 0.01405 2.88324 R16 2.03899 -0.00038 0.00000 0.00041 0.00041 2.03940 R17 2.05030 0.00000 0.00000 -0.00068 -0.00068 2.04961 R18 2.94854 -0.00086 0.00000 -0.01050 -0.01091 2.93763 R19 2.03831 -0.00047 0.00000 0.00338 0.00338 2.04169 R20 2.04937 0.00022 0.00000 0.00114 0.00114 2.05051 R21 2.24920 0.00312 0.00000 -0.00337 -0.00337 2.24582 R22 2.64076 -0.00111 0.00000 -0.00660 -0.00698 2.63378 R23 2.24670 0.00278 0.00000 0.00114 0.00114 2.24784 R24 2.62679 -0.00191 0.00000 0.01105 0.01168 2.63847 A1 2.07803 0.00100 0.00000 0.01170 0.01103 2.08907 A2 2.10196 -0.00006 0.00000 -0.01152 -0.01185 2.09010 A3 2.09092 -0.00101 0.00000 -0.01084 -0.01209 2.07882 A4 2.07574 0.00045 0.00000 -0.00077 -0.00101 2.07473 A5 2.07638 0.00267 0.00000 0.00176 -0.00068 2.07571 A6 2.10795 -0.00292 0.00000 -0.01840 -0.01901 2.08894 A7 2.21541 0.00010 0.00000 -0.02738 -0.02672 2.18869 A8 1.59464 -0.00515 0.00000 -0.01450 -0.01454 1.58010 A9 2.07978 0.00016 0.00000 0.00975 0.01010 2.08988 A10 1.86983 0.00635 0.00000 0.03282 0.03302 1.90285 A11 1.88197 -0.00061 0.00000 -0.00169 -0.00381 1.87816 A12 1.68317 -0.00008 0.00000 0.02717 0.02742 1.71059 A13 2.23890 -0.00361 0.00000 -0.05065 -0.04899 2.18991 A14 1.88146 0.00413 0.00000 0.01727 0.01253 1.89399 A15 2.08884 -0.00017 0.00000 0.01363 0.01501 2.10385 A16 2.08816 0.00065 0.00000 0.00421 0.00407 2.09224 A17 2.10883 0.00118 0.00000 -0.00402 -0.00550 2.10333 A18 2.03470 -0.00159 0.00000 -0.01768 -0.01769 2.01701 A19 1.65430 0.00023 0.00000 0.00224 0.00284 1.65714 A20 2.06684 0.00153 0.00000 0.02400 0.02432 2.09116 A21 2.10574 -0.00314 0.00000 -0.04355 -0.04477 2.06097 A22 1.74653 -0.00518 0.00000 0.00346 0.00313 1.74966 A23 1.72148 0.00540 0.00000 0.01641 0.01600 1.73748 A24 2.01593 0.00132 0.00000 0.00906 0.00975 2.02569 A25 1.92195 0.00091 0.00000 0.01786 0.01849 1.94044 A26 1.86225 -0.00056 0.00000 0.00265 0.00319 1.86544 A27 1.97433 0.00007 0.00000 -0.01073 -0.01289 1.96143 A28 1.84919 -0.00013 0.00000 -0.01060 -0.01085 1.83834 A29 1.93282 0.00050 0.00000 0.01247 0.01313 1.94595 A30 1.91784 -0.00085 0.00000 -0.01235 -0.01188 1.90596 A31 1.96860 0.00045 0.00000 0.00167 -0.00212 1.96647 A32 1.96167 -0.00181 0.00000 -0.02586 -0.02448 1.93719 A33 1.82911 0.00221 0.00000 0.02425 0.02533 1.85444 A34 1.92134 0.00248 0.00000 0.02415 0.02528 1.94663 A35 1.91851 -0.00319 0.00000 -0.01536 -0.01428 1.90423 A36 1.85901 -0.00037 0.00000 -0.01028 -0.01065 1.84836 A37 2.29151 0.00060 0.00000 -0.00009 0.00207 2.29358 A38 1.86878 -0.00150 0.00000 -0.00686 -0.01111 1.85767 A39 2.12234 0.00090 0.00000 0.00710 0.00919 2.13154 A40 2.26802 0.00220 0.00000 0.02898 0.02952 2.29753 A41 1.85993 0.00278 0.00000 0.00699 0.00507 1.86500 A42 2.15465 -0.00494 0.00000 -0.03457 -0.03402 2.12063 A43 1.92921 -0.00493 0.00000 -0.01247 -0.01654 1.91267 D1 0.00775 -0.00179 0.00000 0.07141 0.07095 0.07869 D2 2.92192 -0.00122 0.00000 -0.01534 -0.01604 2.90588 D3 -2.96688 -0.00129 0.00000 0.14437 0.14374 -2.82314 D4 -0.05270 -0.00073 0.00000 0.05761 0.05675 0.00404 D5 0.01834 0.00026 0.00000 0.04551 0.04509 0.06343 D6 2.80919 0.00074 0.00000 -0.01550 -0.01636 2.79283 D7 2.99065 -0.00013 0.00000 -0.02621 -0.02553 2.96513 D8 -0.50169 0.00035 0.00000 -0.08722 -0.08698 -0.58866 D9 -1.21383 -0.00615 0.00000 0.04442 0.04370 -1.17013 D10 -3.03192 -0.00062 0.00000 0.03376 0.03272 -2.99921 D11 0.58361 -0.00031 0.00000 0.05555 0.05423 0.63784 D12 1.69603 -0.00510 0.00000 -0.04156 -0.04157 1.65445 D13 -0.12206 0.00042 0.00000 -0.05222 -0.05256 -0.17462 D14 -2.78972 0.00073 0.00000 -0.03043 -0.03104 -2.82077 D15 0.00989 0.00191 0.00000 0.11401 0.11385 0.12374 D16 -2.71865 0.00063 0.00000 0.15963 0.15927 -2.55937 D17 -1.82700 0.00336 0.00000 0.11971 0.11987 -1.70713 D18 1.72765 0.00209 0.00000 0.16533 0.16529 1.89294 D19 2.66109 0.00114 0.00000 0.07679 0.07691 2.73800 D20 -0.06744 -0.00013 0.00000 0.12242 0.12233 0.05489 D21 -1.24186 0.00024 0.00000 -0.07855 -0.07917 -1.32103 D22 0.85247 0.00085 0.00000 -0.05245 -0.05259 0.79989 D23 2.91176 0.00237 0.00000 -0.03739 -0.03679 2.87497 D24 1.01866 0.00000 0.00000 -0.10497 -0.10521 0.91346 D25 3.11299 0.00060 0.00000 -0.07887 -0.07862 3.03437 D26 -1.11091 0.00213 0.00000 -0.06381 -0.06282 -1.17373 D27 2.95475 0.00083 0.00000 -0.08880 -0.08966 2.86509 D28 -1.23410 0.00143 0.00000 -0.06271 -0.06307 -1.29717 D29 0.82518 0.00296 0.00000 -0.04765 -0.04727 0.77791 D30 -0.32915 0.00005 0.00000 -0.11487 -0.11567 -0.44483 D31 2.77581 0.00102 0.00000 -0.07220 -0.07223 2.70358 D32 -3.02503 0.00074 0.00000 -0.06913 -0.06937 -3.09439 D33 0.07994 0.00171 0.00000 -0.02646 -0.02593 0.05401 D34 1.33222 -0.00593 0.00000 -0.11454 -0.11491 1.21731 D35 -1.84600 -0.00495 0.00000 -0.07187 -0.07147 -1.91747 D36 -3.07366 -0.00135 0.00000 -0.18053 -0.18193 3.02760 D37 0.03164 -0.00127 0.00000 -0.17569 -0.17654 -0.14490 D38 0.43910 -0.00141 0.00000 -0.12144 -0.12130 0.31780 D39 -2.73879 -0.00133 0.00000 -0.11659 -0.11591 -2.85470 D40 2.66902 0.00089 0.00000 0.01055 0.01019 2.67922 D41 -1.61492 0.00089 0.00000 0.00840 0.00845 -1.60647 D42 0.49594 -0.00051 0.00000 -0.01167 -0.01181 0.48413 D43 -0.81303 0.00177 0.00000 -0.04454 -0.04465 -0.85767 D44 1.18621 0.00177 0.00000 -0.04669 -0.04639 1.13982 D45 -2.98612 0.00037 0.00000 -0.06676 -0.06665 -3.05276 D46 -0.52523 0.00058 0.00000 -0.14481 -0.14469 -0.66992 D47 -2.70991 -0.00167 0.00000 -0.15789 -0.15735 -2.86726 D48 1.56147 -0.00164 0.00000 -0.14719 -0.14710 1.41437 D49 1.23473 0.00343 0.00000 -0.14344 -0.14381 1.09092 D50 -0.94995 0.00118 0.00000 -0.15652 -0.15647 -1.10642 D51 -2.96176 0.00121 0.00000 -0.14582 -0.14622 -3.10798 D52 3.07722 0.00079 0.00000 -0.12803 -0.12846 2.94876 D53 0.89254 -0.00147 0.00000 -0.14110 -0.14112 0.75142 D54 -1.11926 -0.00144 0.00000 -0.13040 -0.13087 -1.25014 D55 0.00033 0.00126 0.00000 0.12057 0.12041 0.12075 D56 2.20675 0.00118 0.00000 0.10665 0.10623 2.31298 D57 -2.03390 0.00031 0.00000 0.09930 0.09948 -1.93442 D58 -2.16683 -0.00037 0.00000 0.09538 0.09548 -2.07135 D59 0.03959 -0.00046 0.00000 0.08145 0.08130 0.12089 D60 2.08213 -0.00133 0.00000 0.07411 0.07455 2.15667 D61 2.07940 0.00001 0.00000 0.10841 0.10824 2.18764 D62 -1.99737 -0.00008 0.00000 0.09449 0.09405 -1.90331 D63 0.04517 -0.00095 0.00000 0.08715 0.08730 0.13247 D64 0.02036 0.00243 0.00000 0.16165 0.15965 0.18001 D65 3.12994 0.00251 0.00000 0.16578 0.16430 -2.98895 D66 -0.06054 -0.00238 0.00000 -0.08725 -0.08769 -0.14823 D67 3.04740 -0.00131 0.00000 -0.04646 -0.04806 2.99933 Item Value Threshold Converged? Maximum Force 0.019597 0.000450 NO RMS Force 0.002929 0.000300 NO Maximum Displacement 0.646095 0.001800 NO RMS Displacement 0.120990 0.001200 NO Predicted change in Energy=-3.359653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849207 1.089724 1.245281 2 1 0 -1.300348 1.436458 2.099457 3 6 0 -3.242027 1.080364 1.277161 4 1 0 -3.743583 1.490546 2.132739 5 6 0 -3.308400 2.831151 -0.773945 6 1 0 -3.991824 3.350850 -0.143519 7 6 0 -1.954544 2.925919 -0.714116 8 1 0 -1.404490 3.445144 0.033906 9 6 0 -1.208644 0.930256 0.043966 10 1 0 -0.149375 1.096453 -0.023927 11 6 0 -3.933472 0.906238 0.100601 12 1 0 -5.000761 1.027035 0.085439 13 6 0 -1.802518 0.043063 -1.033756 14 1 0 -1.482830 0.355579 -2.016008 15 1 0 -1.379637 -0.946138 -0.895813 16 6 0 -3.351702 -0.045552 -0.940333 17 1 0 -3.816321 0.104116 -1.904193 18 1 0 -3.631962 -1.045991 -0.627306 19 6 0 -1.412099 2.784048 -2.084764 20 6 0 -3.677171 2.547032 -2.184719 21 8 0 -0.308564 2.902639 -2.509656 22 8 0 -4.734403 2.425959 -2.716245 23 8 0 -2.483317 2.415457 -2.896638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072887 0.000000 3 C 1.393216 2.138479 0.000000 4 H 2.130000 2.444060 1.073230 0.000000 5 C 3.039586 3.772781 2.697535 3.230390 0.000000 6 H 3.410610 3.992477 2.781300 2.950204 1.065173 7 C 2.687367 3.250024 3.004807 3.655891 1.358487 8 H 2.685741 2.883082 3.242593 3.700934 2.157426 9 C 1.370733 2.118890 2.382845 3.332089 2.948111 10 H 2.121406 2.439078 3.355232 4.210089 3.681188 11 C 2.384978 3.348119 1.375758 2.122984 2.204730 12 H 3.358788 4.232842 2.125133 2.446789 2.618675 13 C 2.508325 3.465654 2.913506 3.986181 3.179405 14 H 3.362917 4.258950 3.803294 4.859142 3.317210 15 H 2.991574 3.828146 3.506711 4.549483 4.242981 16 C 2.885004 3.955342 2.489376 3.457880 2.881836 17 H 3.841894 4.912685 3.376964 4.268993 2.995357 18 H 3.353517 4.362822 2.881046 3.750244 3.893382 19 C 3.761781 4.397293 4.189715 4.989619 2.305737 20 C 4.150916 5.023627 3.784848 4.445337 1.485597 21 O 4.445199 4.937332 5.125024 5.945183 3.466529 22 O 5.079721 5.996902 4.470470 5.036802 2.443398 23 O 4.394901 5.226740 4.447326 5.266722 2.315035 6 7 8 9 10 6 H 0.000000 7 C 2.157929 0.000000 8 H 2.595124 1.063809 0.000000 9 C 3.693307 2.261354 2.522522 0.000000 10 H 4.456571 2.661191 2.663646 1.074375 0.000000 11 C 2.457464 2.942623 3.584166 2.725523 3.790921 12 H 2.543716 3.677566 4.333944 3.793579 4.853115 13 C 4.065346 2.904504 3.587825 1.516999 2.205056 14 H 4.332772 2.919604 3.708598 2.156137 2.509061 15 H 5.084641 3.918719 4.488692 2.105536 2.538880 16 C 3.546859 3.291331 4.114089 2.552204 3.521203 17 H 3.697575 3.584002 4.553638 3.358246 4.238706 18 H 4.437990 4.312462 5.056592 3.198223 4.133103 19 C 3.277907 1.480895 2.219430 2.830093 2.947795 20 C 2.216220 2.296449 3.300604 3.697922 4.383896 21 O 4.400671 2.435930 2.822247 3.349839 3.076767 22 O 2.832979 3.462095 4.437386 4.720897 5.480752 23 O 3.275701 2.302949 3.288193 3.532388 3.929316 11 12 13 14 15 11 C 0.000000 12 H 1.074210 0.000000 13 C 2.563748 3.528393 0.000000 14 H 3.284647 4.152442 1.079206 0.000000 15 H 3.308506 4.238963 1.084608 1.720451 0.000000 16 C 1.525746 2.218568 1.554526 2.193323 2.168427 17 H 2.162481 2.492652 2.194718 2.349662 2.838537 18 H 2.105220 2.584386 2.167511 2.917474 2.270470 19 C 3.828748 4.547018 2.961426 2.430472 3.915219 20 C 2.824993 3.035770 3.333001 3.105811 4.375177 21 O 4.892752 5.680592 3.547866 2.847825 4.308685 22 O 3.299343 3.142828 4.135808 3.917848 5.093080 23 O 3.655698 4.142224 3.092259 2.453483 4.064692 16 17 18 19 20 16 C 0.000000 17 H 1.080416 0.000000 18 H 1.085085 1.728345 0.000000 19 C 3.616409 3.604847 4.660597 0.000000 20 C 2.894117 2.462903 3.916298 2.279631 0.000000 21 O 4.518329 4.527988 5.493623 1.188439 3.402875 22 O 3.342767 2.625501 4.199223 3.400691 1.189503 23 O 3.261561 2.846777 4.295447 1.393738 1.396219 21 22 23 21 O 0.000000 22 O 4.456227 0.000000 23 O 2.262002 2.258327 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202835 0.957094 -0.561798 2 1 0 -2.694676 1.634037 -1.233310 3 6 0 -2.340358 -0.417309 -0.743890 4 1 0 -2.879159 -0.775265 -1.600268 5 6 0 0.317025 -0.636861 -1.152307 6 1 0 0.012477 -1.197004 -2.005584 7 6 0 0.420076 0.716503 -1.095084 8 1 0 0.109901 1.391981 -1.856144 9 6 0 -1.228448 1.423752 0.281830 10 1 0 -1.002062 2.473649 0.309160 11 6 0 -1.495717 -1.266164 -0.066590 12 1 0 -1.499351 -2.316195 -0.293193 13 6 0 -0.840872 0.638018 1.520253 14 1 0 0.177175 0.846450 1.811494 15 1 0 -1.453818 1.010149 2.334004 16 6 0 -1.084435 -0.888197 1.353230 17 1 0 -0.228457 -1.463875 1.674469 18 1 0 -1.904098 -1.189591 1.997220 19 6 0 1.538942 1.065143 -0.189744 20 6 0 1.324456 -1.204181 -0.219446 21 8 0 2.043689 2.109172 0.070298 22 8 0 1.626837 -2.327328 0.029601 23 8 0 1.943856 -0.124485 0.413030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2106711 0.9012456 0.6897664 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.9230930680 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994343 -0.054776 -0.001218 0.090994 Ang= -12.19 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602035779 A.U. after 16 cycles NFock= 16 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001081164 -0.003363822 0.002697807 2 1 -0.000344843 0.000451439 0.000192756 3 6 -0.000313776 0.006027740 -0.000622214 4 1 -0.000693996 -0.003587545 0.001768938 5 6 -0.021470153 -0.002008080 -0.001401351 6 1 -0.001084433 -0.001381903 -0.001197172 7 6 0.020984190 -0.000048290 0.001994564 8 1 0.001295278 0.001561287 -0.002862149 9 6 0.001107489 0.001601158 -0.002069018 10 1 -0.000275627 0.001133548 0.000063023 11 6 0.004921826 -0.004717000 0.000016173 12 1 0.000593316 0.001831994 -0.001172864 13 6 0.001473846 0.000497517 -0.002344312 14 1 -0.001262213 0.000381744 0.000290941 15 1 -0.000897093 -0.000367126 0.002331570 16 6 -0.003979571 0.000124756 -0.001022389 17 1 0.000386531 0.000680760 0.000374214 18 1 0.000699011 0.000315051 0.001099235 19 6 0.000201412 -0.004144058 0.003729995 20 6 -0.000350394 0.002227987 -0.003337076 21 8 0.005524969 0.000905896 -0.001276510 22 8 -0.003865119 -0.000981995 0.001221521 23 8 -0.001569489 0.002858940 0.001524317 ------------------------------------------------------------------- Cartesian Forces: Max 0.021470153 RMS 0.004185493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022134150 RMS 0.002396338 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13776 0.00047 0.00452 0.00871 0.01293 Eigenvalues --- 0.01638 0.01689 0.02066 0.02293 0.02925 Eigenvalues --- 0.03295 0.03503 0.03937 0.04065 0.04396 Eigenvalues --- 0.04601 0.04815 0.05164 0.05534 0.05737 Eigenvalues --- 0.06811 0.07131 0.07612 0.08317 0.08601 Eigenvalues --- 0.09192 0.10139 0.10539 0.12734 0.13456 Eigenvalues --- 0.13768 0.14589 0.15152 0.16690 0.19896 Eigenvalues --- 0.21315 0.21703 0.22711 0.25041 0.25478 Eigenvalues --- 0.28065 0.28665 0.31366 0.32800 0.33911 Eigenvalues --- 0.37874 0.38026 0.38592 0.39777 0.39923 Eigenvalues --- 0.40090 0.40375 0.40560 0.40709 0.40751 Eigenvalues --- 0.43693 0.44696 0.47859 0.53562 0.64205 Eigenvalues --- 0.71308 0.80558 0.83365 Eigenvectors required to have negative eigenvalues: R8 D9 D42 D8 R7 1 -0.63728 0.18217 0.17873 -0.17694 0.17296 D49 R2 D19 D41 D12 1 -0.16339 -0.15947 -0.15913 0.15004 0.14670 RFO step: Lambda0=4.020186420D-04 Lambda=-3.44300917D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02684968 RMS(Int)= 0.00051182 Iteration 2 RMS(Cart)= 0.00057527 RMS(Int)= 0.00020664 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00020664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02746 0.00012 0.00000 0.00051 0.00051 2.02797 R2 2.63280 -0.00133 0.00000 0.00750 0.00758 2.64037 R3 2.59031 0.00183 0.00000 0.00471 0.00465 2.59496 R4 2.02811 0.00036 0.00000 0.00002 0.00002 2.02813 R5 2.59981 0.00052 0.00000 -0.01034 -0.01019 2.58961 R6 2.01288 -0.00069 0.00000 -0.00354 -0.00354 2.00935 R7 2.56717 0.02213 0.00000 0.04749 0.04762 2.61479 R8 4.16634 -0.00034 0.00000 0.11808 0.11808 4.28442 R9 2.80737 -0.00044 0.00000 0.00515 0.00524 2.81262 R10 2.01031 -0.00058 0.00000 -0.00220 -0.00220 2.00811 R11 2.79849 -0.00162 0.00000 0.01376 0.01373 2.81222 R12 2.03027 -0.00010 0.00000 -0.00076 -0.00076 2.02952 R13 2.86671 0.00084 0.00000 0.00511 0.00496 2.87167 R14 2.02996 -0.00037 0.00000 -0.00125 -0.00125 2.02871 R15 2.88324 -0.00318 0.00000 -0.02432 -0.02424 2.85901 R16 2.03940 -0.00053 0.00000 -0.00268 -0.00268 2.03673 R17 2.04961 0.00028 0.00000 0.00001 0.00001 2.04962 R18 2.93763 0.00006 0.00000 0.00737 0.00730 2.94492 R19 2.04169 -0.00041 0.00000 -0.00155 -0.00155 2.04014 R20 2.05051 -0.00015 0.00000 -0.00021 -0.00021 2.05031 R21 2.24582 0.00568 0.00000 0.00785 0.00785 2.25368 R22 2.63378 0.00432 0.00000 -0.00011 -0.00023 2.63355 R23 2.24784 0.00299 0.00000 0.00670 0.00670 2.25453 R24 2.63847 0.00250 0.00000 0.00055 0.00047 2.63894 A1 2.08907 -0.00016 0.00000 -0.00548 -0.00564 2.08343 A2 2.09010 0.00069 0.00000 0.00183 0.00166 2.09177 A3 2.07882 -0.00083 0.00000 -0.00148 -0.00143 2.07740 A4 2.07473 -0.00038 0.00000 0.01082 0.00990 2.08463 A5 2.07571 0.00001 0.00000 -0.00229 -0.00264 2.07307 A6 2.08894 0.00073 0.00000 0.01095 0.01005 2.09898 A7 2.18869 0.00207 0.00000 0.02891 0.02837 2.21706 A8 1.58010 0.00009 0.00000 -0.01930 -0.01900 1.56110 A9 2.08988 -0.00112 0.00000 -0.00193 -0.00246 2.08742 A10 1.90285 -0.00202 0.00000 -0.02602 -0.02581 1.87704 A11 1.87816 -0.00105 0.00000 -0.00083 -0.00119 1.87697 A12 1.71059 0.00214 0.00000 -0.00400 -0.00402 1.70657 A13 2.18991 0.00311 0.00000 0.02673 0.02649 2.21641 A14 1.89399 -0.00152 0.00000 -0.00977 -0.00972 1.88427 A15 2.10385 -0.00158 0.00000 -0.02140 -0.02123 2.08262 A16 2.09224 -0.00005 0.00000 -0.00165 -0.00161 2.09063 A17 2.10333 -0.00107 0.00000 -0.01134 -0.01142 2.09191 A18 2.01701 0.00100 0.00000 0.01004 0.01004 2.02705 A19 1.65714 0.00213 0.00000 -0.00177 -0.00175 1.65539 A20 2.09116 -0.00128 0.00000 0.00802 0.00732 2.09847 A21 2.06097 0.00154 0.00000 0.01291 0.01284 2.07381 A22 1.74966 0.00046 0.00000 -0.04770 -0.04764 1.70202 A23 1.73748 -0.00298 0.00000 0.00008 0.00008 1.73757 A24 2.02569 -0.00010 0.00000 0.00309 0.00240 2.02809 A25 1.94044 0.00039 0.00000 0.01050 0.01053 1.95097 A26 1.86544 -0.00078 0.00000 -0.01088 -0.01092 1.85452 A27 1.96143 0.00084 0.00000 -0.00024 -0.00040 1.96103 A28 1.83834 0.00122 0.00000 0.01367 0.01369 1.85204 A29 1.94595 -0.00119 0.00000 -0.00068 -0.00065 1.94530 A30 1.90596 -0.00047 0.00000 -0.01254 -0.01261 1.89335 A31 1.96647 -0.00130 0.00000 -0.00040 -0.00028 1.96619 A32 1.93719 0.00051 0.00000 0.00128 0.00123 1.93842 A33 1.85444 -0.00002 0.00000 -0.00523 -0.00532 1.84912 A34 1.94663 0.00002 0.00000 0.00586 0.00581 1.95244 A35 1.90423 0.00054 0.00000 -0.00949 -0.00955 1.89468 A36 1.84836 0.00036 0.00000 0.00760 0.00765 1.85600 A37 2.29358 -0.00027 0.00000 -0.00849 -0.00844 2.28513 A38 1.85767 -0.00133 0.00000 0.00280 0.00251 1.86018 A39 2.13154 0.00165 0.00000 0.00626 0.00630 2.13784 A40 2.29753 -0.00217 0.00000 -0.00956 -0.00960 2.28793 A41 1.86500 -0.00165 0.00000 0.00007 -0.00001 1.86499 A42 2.12063 0.00382 0.00000 0.00938 0.00933 2.12996 A43 1.91267 0.00591 0.00000 0.01583 0.01553 1.92820 D1 0.07869 -0.00086 0.00000 -0.06256 -0.06256 0.01614 D2 2.90588 0.00054 0.00000 0.00725 0.00730 2.91318 D3 -2.82314 0.00046 0.00000 -0.03881 -0.03884 -2.86198 D4 0.00404 0.00186 0.00000 0.03101 0.03102 0.03507 D5 0.06343 0.00027 0.00000 0.00516 0.00516 0.06859 D6 2.79283 0.00018 0.00000 -0.00069 -0.00066 2.79217 D7 2.96513 -0.00117 0.00000 -0.01963 -0.01970 2.94542 D8 -0.58866 -0.00126 0.00000 -0.02548 -0.02552 -0.61419 D9 -1.17013 0.00219 0.00000 -0.01887 -0.01892 -1.18905 D10 -2.99921 0.00064 0.00000 0.03645 0.03657 -2.96264 D11 0.63784 0.00030 0.00000 -0.01697 -0.01701 0.62082 D12 1.65445 0.00340 0.00000 0.05148 0.05148 1.70593 D13 -0.17462 0.00185 0.00000 0.10680 0.10696 -0.06766 D14 -2.82077 0.00151 0.00000 0.05338 0.05338 -2.76738 D15 0.12374 -0.00100 0.00000 -0.07357 -0.07416 0.04958 D16 -2.55937 -0.00039 0.00000 -0.05610 -0.05655 -2.61592 D17 -1.70713 -0.00058 0.00000 -0.04191 -0.04183 -1.74895 D18 1.89294 0.00003 0.00000 -0.02445 -0.02421 1.86873 D19 2.73800 -0.00170 0.00000 -0.02596 -0.02605 2.71195 D20 0.05489 -0.00109 0.00000 -0.00850 -0.00844 0.04645 D21 -1.32103 0.00034 0.00000 0.00507 0.00484 -1.31619 D22 0.79989 -0.00033 0.00000 0.00279 0.00263 0.80252 D23 2.87497 -0.00119 0.00000 -0.00785 -0.00801 2.86696 D24 0.91346 0.00207 0.00000 0.02080 0.02085 0.93431 D25 3.03437 0.00140 0.00000 0.01852 0.01864 3.05301 D26 -1.17373 0.00054 0.00000 0.00789 0.00800 -1.16573 D27 2.86509 0.00125 0.00000 0.01064 0.01069 2.87579 D28 -1.29717 0.00059 0.00000 0.00836 0.00848 -1.28869 D29 0.77791 -0.00027 0.00000 -0.00227 -0.00216 0.77575 D30 -0.44483 -0.00038 0.00000 0.01749 0.01726 -0.42756 D31 2.70358 0.00034 0.00000 0.03766 0.03732 2.74090 D32 -3.09439 -0.00086 0.00000 -0.03793 -0.03762 -3.13201 D33 0.05401 -0.00015 0.00000 -0.01776 -0.01756 0.03645 D34 1.21731 0.00077 0.00000 -0.00777 -0.00768 1.20964 D35 -1.91747 0.00148 0.00000 0.01240 0.01238 -1.90509 D36 3.02760 0.00041 0.00000 0.01005 0.01006 3.03767 D37 -0.14490 0.00227 0.00000 0.03177 0.03148 -0.11342 D38 0.31780 -0.00048 0.00000 0.01176 0.01158 0.32938 D39 -2.85470 0.00138 0.00000 0.03348 0.03299 -2.82171 D40 2.67922 -0.00004 0.00000 0.02359 0.02360 2.70282 D41 -1.60647 0.00118 0.00000 0.03904 0.03903 -1.56744 D42 0.48413 0.00059 0.00000 0.01643 0.01642 0.50056 D43 -0.85767 -0.00033 0.00000 0.01561 0.01559 -0.84208 D44 1.13982 0.00088 0.00000 0.03106 0.03101 1.17084 D45 -3.05276 0.00029 0.00000 0.00844 0.00841 -3.04435 D46 -0.66992 -0.00094 0.00000 0.00744 0.00742 -0.66250 D47 -2.86726 -0.00037 0.00000 -0.00108 -0.00111 -2.86837 D48 1.41437 -0.00103 0.00000 -0.00778 -0.00778 1.40659 D49 1.09092 0.00025 0.00000 0.00896 0.00896 1.09988 D50 -1.10642 0.00082 0.00000 0.00044 0.00044 -1.10599 D51 -3.10798 0.00016 0.00000 -0.00626 -0.00624 -3.11422 D52 2.94876 -0.00091 0.00000 -0.04525 -0.04527 2.90349 D53 0.75142 -0.00034 0.00000 -0.05378 -0.05380 0.69763 D54 -1.25014 -0.00100 0.00000 -0.06048 -0.06047 -1.31060 D55 0.12075 0.00019 0.00000 -0.01103 -0.01105 0.10969 D56 2.31298 -0.00013 0.00000 -0.00496 -0.00497 2.30802 D57 -1.93442 0.00066 0.00000 0.00193 0.00188 -1.93254 D58 -2.07135 -0.00005 0.00000 -0.02430 -0.02429 -2.09564 D59 0.12089 -0.00036 0.00000 -0.01823 -0.01821 0.10268 D60 2.15667 0.00042 0.00000 -0.01133 -0.01136 2.14532 D61 2.18764 -0.00057 0.00000 -0.03297 -0.03295 2.15468 D62 -1.90331 -0.00089 0.00000 -0.02690 -0.02687 -1.93018 D63 0.13247 -0.00010 0.00000 -0.02001 -0.02002 0.11245 D64 0.18001 -0.00144 0.00000 -0.04085 -0.04100 0.13901 D65 -2.98895 0.00018 0.00000 -0.02194 -0.02213 -3.01109 D66 -0.14823 0.00103 0.00000 0.03670 0.03675 -0.11148 D67 2.99933 0.00168 0.00000 0.05446 0.05466 3.05400 Item Value Threshold Converged? Maximum Force 0.022134 0.000450 NO RMS Force 0.002396 0.000300 NO Maximum Displacement 0.136089 0.001800 NO RMS Displacement 0.026935 0.001200 NO Predicted change in Energy=-1.671742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853506 1.072696 1.256379 2 1 0 -1.313558 1.421716 2.115627 3 6 0 -3.250460 1.063036 1.282237 4 1 0 -3.764388 1.418530 2.154786 5 6 0 -3.315484 2.870993 -0.784221 6 1 0 -4.011237 3.359827 -0.145802 7 6 0 -1.935095 2.945878 -0.725034 8 1 0 -1.353436 3.470230 -0.006744 9 6 0 -1.208479 0.939771 0.051420 10 1 0 -0.152473 1.124947 -0.011683 11 6 0 -3.930790 0.879149 0.106977 12 1 0 -4.992980 1.029928 0.067964 13 6 0 -1.797073 0.045678 -1.027197 14 1 0 -1.479233 0.345328 -2.012497 15 1 0 -1.379977 -0.942102 -0.863761 16 6 0 -3.349605 -0.052081 -0.934160 17 1 0 -3.820153 0.097289 -1.894264 18 1 0 -3.614041 -1.055536 -0.617419 19 6 0 -1.406554 2.773450 -2.105446 20 6 0 -3.689066 2.584016 -2.196076 21 8 0 -0.296850 2.859994 -2.533639 22 8 0 -4.755680 2.445053 -2.712203 23 8 0 -2.497084 2.452557 -2.911631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073157 0.000000 3 C 1.397226 2.138874 0.000000 4 H 2.139674 2.451145 1.073238 0.000000 5 C 3.087928 3.810149 2.746486 3.308916 0.000000 6 H 3.442801 4.018434 2.809507 3.020310 1.063301 7 C 2.727905 3.283098 3.050314 3.737976 1.383685 8 H 2.755670 2.949993 3.324869 3.833324 2.193899 9 C 1.373192 2.122325 2.387423 3.344552 2.977815 10 H 2.122316 2.441646 3.357913 4.222050 3.694608 11 C 2.381951 3.343495 1.370365 2.124181 2.267217 12 H 3.357149 4.229015 2.124131 2.452606 2.632438 13 C 2.504530 3.464767 2.912187 3.984980 3.216677 14 H 3.369673 4.269364 3.808888 4.872366 3.355512 15 H 2.962876 3.803787 3.482038 4.513272 4.276938 16 C 2.881301 3.952058 2.483089 3.446205 2.927115 17 H 3.840009 4.910840 3.368587 4.259530 3.029904 18 H 3.337660 4.347245 2.868663 3.718699 3.941394 19 C 3.793969 4.433203 4.219230 5.054183 2.323610 20 C 4.191994 5.058138 3.821573 4.504889 1.488372 21 O 4.470107 4.971722 5.149154 6.006910 3.488945 22 O 5.104470 6.016923 4.486782 5.071882 2.443911 23 O 4.437400 5.266564 4.481838 5.323894 2.317485 6 7 8 9 10 6 H 0.000000 7 C 2.194818 0.000000 8 H 2.663725 1.062645 0.000000 9 C 3.708236 2.270532 2.535274 0.000000 10 H 4.461248 2.646205 2.634898 1.073974 0.000000 11 C 2.494821 2.991054 3.656417 2.723552 3.788162 12 H 2.537311 3.694640 4.382572 3.785610 4.842094 13 C 4.082029 2.919163 3.600791 1.519625 2.213774 14 H 4.356926 2.937386 3.715358 2.164815 2.524154 15 H 5.093681 3.929859 4.494870 2.099623 2.550587 16 C 3.563759 3.321495 4.153488 2.557256 3.529591 17 H 3.706452 3.610402 4.585211 3.363971 4.248772 18 H 4.458208 4.340709 5.095667 3.196142 4.135683 19 C 3.311859 1.488162 2.211984 2.837901 2.945186 20 C 2.215694 2.317611 3.321704 3.729355 4.405444 21 O 4.443902 2.441778 2.806058 3.346768 3.064555 22 O 2.824433 3.486454 4.466068 4.741953 5.497726 23 O 3.281098 2.310931 3.283589 3.567729 3.958465 11 12 13 14 15 11 C 0.000000 12 H 1.073547 0.000000 13 C 2.556124 3.518799 0.000000 14 H 3.284398 4.140461 1.077789 0.000000 15 H 3.281148 4.220284 1.084615 1.728271 0.000000 16 C 1.512921 2.208093 1.558387 2.195231 2.162528 17 H 2.151397 2.468942 2.201664 2.356992 2.845475 18 H 2.089996 2.592369 2.163785 2.909652 2.250465 19 C 3.854212 4.541589 2.959031 2.430987 3.917628 20 C 2.875596 3.039944 3.374770 3.150998 4.420459 21 O 4.909390 5.671959 3.527097 2.827218 4.291572 22 O 3.328704 3.128612 4.165285 3.953927 5.126882 23 O 3.693659 4.139004 3.135949 2.506966 4.118909 16 17 18 19 20 16 C 0.000000 17 H 1.079595 0.000000 18 H 1.084976 1.732576 0.000000 19 C 3.623670 3.609972 4.663513 0.000000 20 C 2.942222 2.508403 3.967887 2.292151 0.000000 21 O 4.511965 4.522721 5.477867 1.192595 3.420123 22 O 3.372559 2.656356 4.236222 3.419450 1.193048 23 O 3.303089 2.886665 4.337940 1.393614 1.396467 21 22 23 21 O 0.000000 22 O 4.481654 0.000000 23 O 2.269341 2.267396 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.227977 0.934019 -0.578454 2 1 0 -2.723856 1.589649 -1.268323 3 6 0 -2.352553 -0.448598 -0.736853 4 1 0 -2.929792 -0.836006 -1.554502 5 6 0 0.351708 -0.657182 -1.168882 6 1 0 0.030166 -1.245122 -1.994441 7 6 0 0.438830 0.722595 -1.112222 8 1 0 0.158643 1.412603 -1.870244 9 6 0 -1.242588 1.424494 0.242580 10 1 0 -1.016063 2.474286 0.235837 11 6 0 -1.512199 -1.271562 -0.033691 12 1 0 -1.472509 -2.321091 -0.255992 13 6 0 -0.859387 0.664941 1.501745 14 1 0 0.151589 0.880557 1.806815 15 1 0 -1.499342 1.043606 2.291340 16 6 0 -1.098691 -0.868861 1.364798 17 1 0 -0.244908 -1.440232 1.696637 18 1 0 -1.923471 -1.148777 2.011759 19 6 0 1.542142 1.074756 -0.177712 20 6 0 1.356679 -1.209487 -0.220070 21 8 0 2.025898 2.129419 0.097877 22 8 0 1.640707 -2.335432 0.053681 23 8 0 1.970116 -0.119009 0.400151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019246 0.8895447 0.6803490 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.0255465999 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.86D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005201 0.002380 -0.002630 Ang= 0.72 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603031045 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000829480 0.001565267 -0.001768305 2 1 0.000030610 -0.000182682 0.000078882 3 6 -0.000480093 0.000678524 -0.000417165 4 1 0.000162108 -0.000196652 0.000076137 5 6 0.009474029 -0.001703806 -0.003042762 6 1 0.000415666 -0.000300111 0.000751716 7 6 -0.007969436 -0.002332400 -0.004789226 8 1 -0.000506964 0.000621106 0.000665486 9 6 -0.000813757 0.000501782 0.001719579 10 1 0.000052795 -0.000109831 -0.000388110 11 6 -0.001014284 0.001310153 0.002425502 12 1 -0.000227037 -0.000281969 0.000439881 13 6 0.000296843 0.000198472 -0.000016107 14 1 -0.000019571 0.000513270 -0.000294579 15 1 -0.000038920 0.000040730 0.000401787 16 6 0.000041080 -0.000673000 -0.002720870 17 1 0.000627875 0.000598846 -0.000558189 18 1 -0.000047300 -0.000031875 -0.000075882 19 6 0.000972129 0.000715382 0.004031932 20 6 -0.001201318 -0.001120457 0.001367131 21 8 -0.003095758 -0.001175762 0.000978476 22 8 0.003248780 0.000812937 0.001869185 23 8 -0.000736957 0.000552076 -0.000734499 ------------------------------------------------------------------- Cartesian Forces: Max 0.009474029 RMS 0.001999372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009605600 RMS 0.001378563 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13496 -0.00627 0.00121 0.00594 0.01283 Eigenvalues --- 0.01595 0.01916 0.02075 0.02319 0.02919 Eigenvalues --- 0.03243 0.03479 0.03858 0.04051 0.04440 Eigenvalues --- 0.04599 0.04802 0.05147 0.05532 0.05792 Eigenvalues --- 0.07008 0.07153 0.07822 0.08300 0.08628 Eigenvalues --- 0.09208 0.10190 0.10524 0.12833 0.13425 Eigenvalues --- 0.13999 0.14572 0.15317 0.16665 0.20072 Eigenvalues --- 0.21433 0.21821 0.22776 0.25077 0.25723 Eigenvalues --- 0.28181 0.28934 0.32650 0.32802 0.33947 Eigenvalues --- 0.37883 0.38026 0.38591 0.39787 0.39925 Eigenvalues --- 0.40090 0.40382 0.40564 0.40709 0.40768 Eigenvalues --- 0.43724 0.44982 0.48763 0.55470 0.64720 Eigenvalues --- 0.71292 0.80569 0.83654 Eigenvectors required to have negative eigenvalues: R8 D8 D42 R7 D9 1 0.61443 0.18251 -0.18045 -0.18017 -0.17928 D49 D19 R2 D41 D12 1 0.16620 0.16343 0.15937 -0.15701 -0.15157 RFO step: Lambda0=2.318139840D-05 Lambda=-6.63108975D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.981 Iteration 1 RMS(Cart)= 0.06324358 RMS(Int)= 0.00305104 Iteration 2 RMS(Cart)= 0.00620571 RMS(Int)= 0.00091787 Iteration 3 RMS(Cart)= 0.00000853 RMS(Int)= 0.00091786 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02797 0.00002 0.00000 0.00047 0.00047 2.02844 R2 2.64037 0.00020 0.00000 0.02587 0.02613 2.66650 R3 2.59496 -0.00147 0.00000 -0.03035 -0.03082 2.56414 R4 2.02813 -0.00008 0.00000 -0.00083 -0.00083 2.02729 R5 2.58961 -0.00042 0.00000 -0.02851 -0.02782 2.56179 R6 2.00935 0.00004 0.00000 -0.00436 -0.00436 2.00498 R7 2.61479 -0.00961 0.00000 -0.06866 -0.06841 2.54638 R8 4.28442 -0.00372 0.00000 0.22346 0.22346 4.50788 R9 2.81262 -0.00315 0.00000 -0.03422 -0.03391 2.77871 R10 2.00811 0.00048 0.00000 0.00393 0.00393 2.01204 R11 2.81222 -0.00428 0.00000 -0.00758 -0.00778 2.80444 R12 2.02952 0.00006 0.00000 0.00011 0.00011 2.02963 R13 2.87167 0.00008 0.00000 0.01115 0.01085 2.88252 R14 2.02871 0.00017 0.00000 0.00056 0.00056 2.02927 R15 2.85901 0.00203 0.00000 0.01640 0.01653 2.87553 R16 2.03673 0.00041 0.00000 0.00150 0.00150 2.03823 R17 2.04962 0.00001 0.00000 -0.00079 -0.00079 2.04884 R18 2.94492 0.00020 0.00000 0.01632 0.01606 2.96098 R19 2.04014 0.00031 0.00000 -0.00332 -0.00332 2.03682 R20 2.05031 0.00002 0.00000 0.00047 0.00047 2.05078 R21 2.25368 -0.00332 0.00000 -0.01923 -0.01923 2.23445 R22 2.63355 -0.00049 0.00000 -0.00825 -0.00853 2.62502 R23 2.25453 -0.00381 0.00000 -0.01704 -0.01704 2.23750 R24 2.63894 -0.00157 0.00000 0.00371 0.00363 2.64257 A1 2.08343 0.00007 0.00000 -0.01054 -0.01063 2.07280 A2 2.09177 -0.00011 0.00000 0.01169 0.01166 2.10342 A3 2.07740 0.00000 0.00000 -0.00029 0.00008 2.07747 A4 2.08463 -0.00026 0.00000 -0.00887 -0.01036 2.07427 A5 2.07307 -0.00040 0.00000 0.02047 0.02089 2.09396 A6 2.09898 0.00054 0.00000 0.00582 0.00406 2.10304 A7 2.21706 -0.00053 0.00000 0.03950 0.03805 2.25511 A8 1.56110 0.00112 0.00000 -0.05566 -0.05535 1.50575 A9 2.08742 -0.00015 0.00000 -0.01416 -0.01661 2.07082 A10 1.87704 -0.00186 0.00000 -0.01333 -0.01306 1.86398 A11 1.87697 0.00113 0.00000 0.01599 0.01552 1.89250 A12 1.70657 -0.00034 0.00000 -0.01750 -0.01736 1.68921 A13 2.21641 -0.00134 0.00000 0.01144 0.01060 2.22700 A14 1.88427 0.00129 0.00000 0.00611 0.00653 1.89081 A15 2.08262 0.00017 0.00000 -0.03441 -0.03441 2.04822 A16 2.09063 0.00003 0.00000 0.00141 0.00164 2.09227 A17 2.09191 0.00083 0.00000 -0.02077 -0.02247 2.06944 A18 2.02705 -0.00073 0.00000 0.00599 0.00666 2.03371 A19 1.65539 -0.00038 0.00000 -0.04163 -0.04051 1.61488 A20 2.09847 -0.00064 0.00000 -0.01375 -0.01576 2.08271 A21 2.07381 0.00122 0.00000 0.02576 0.02132 2.09513 A22 1.70202 0.00249 0.00000 0.01385 0.01466 1.71668 A23 1.73757 -0.00352 0.00000 -0.08841 -0.08783 1.64974 A24 2.02809 0.00000 0.00000 0.03722 0.03597 2.06407 A25 1.95097 -0.00047 0.00000 0.02039 0.02059 1.97156 A26 1.85452 0.00000 0.00000 -0.04137 -0.04050 1.81402 A27 1.96103 0.00043 0.00000 0.02266 0.02032 1.98136 A28 1.85204 0.00028 0.00000 0.01518 0.01515 1.86719 A29 1.94530 -0.00011 0.00000 0.00150 0.00123 1.94653 A30 1.89335 -0.00013 0.00000 -0.02270 -0.02184 1.87151 A31 1.96619 -0.00140 0.00000 -0.00883 -0.01049 1.95570 A32 1.93842 0.00092 0.00000 0.01642 0.01707 1.95549 A33 1.84912 0.00023 0.00000 -0.01000 -0.01020 1.83893 A34 1.95244 -0.00027 0.00000 0.01800 0.01772 1.97016 A35 1.89468 0.00066 0.00000 -0.02392 -0.02300 1.87169 A36 1.85600 -0.00003 0.00000 0.00626 0.00623 1.86223 A37 2.28513 0.00040 0.00000 -0.00345 -0.00342 2.28171 A38 1.86018 0.00011 0.00000 -0.00590 -0.00606 1.85411 A39 2.13784 -0.00051 0.00000 0.00948 0.00951 2.14735 A40 2.28793 -0.00034 0.00000 -0.01050 -0.01123 2.27670 A41 1.86499 -0.00002 0.00000 -0.00340 -0.00322 1.86177 A42 2.12996 0.00036 0.00000 0.01517 0.01439 2.14434 A43 1.92820 -0.00245 0.00000 -0.01209 -0.01211 1.91609 D1 0.01614 0.00064 0.00000 -0.06658 -0.06682 -0.05069 D2 2.91318 0.00017 0.00000 0.01320 0.01329 2.92647 D3 -2.86198 0.00086 0.00000 -0.07198 -0.07329 -2.93526 D4 0.03507 0.00039 0.00000 0.00780 0.00683 0.04190 D5 0.06859 0.00013 0.00000 0.01897 0.01888 0.08747 D6 2.79217 0.00032 0.00000 -0.01573 -0.01581 2.77636 D7 2.94542 -0.00007 0.00000 0.02097 0.02200 2.96742 D8 -0.61419 0.00013 0.00000 -0.01374 -0.01269 -0.62687 D9 -1.18905 0.00338 0.00000 0.06306 0.06247 -1.12658 D10 -2.96264 0.00082 0.00000 0.07511 0.07238 -2.89026 D11 0.62082 -0.00066 0.00000 -0.05847 -0.05964 0.56119 D12 1.70593 0.00280 0.00000 0.14143 0.14191 1.84784 D13 -0.06766 0.00023 0.00000 0.15349 0.15182 0.08416 D14 -2.76738 -0.00124 0.00000 0.01990 0.01980 -2.74758 D15 0.04958 -0.00038 0.00000 -0.12932 -0.13089 -0.08131 D16 -2.61592 -0.00082 0.00000 -0.08186 -0.08363 -2.69955 D17 -1.74895 -0.00004 0.00000 -0.06268 -0.06247 -1.81143 D18 1.86873 -0.00049 0.00000 -0.01522 -0.01521 1.85352 D19 2.71195 0.00064 0.00000 -0.04408 -0.04377 2.66818 D20 0.04645 0.00019 0.00000 0.00338 0.00348 0.04993 D21 -1.31619 0.00053 0.00000 -0.06717 -0.06597 -1.38216 D22 0.80252 0.00024 0.00000 -0.08736 -0.08790 0.71462 D23 2.86696 0.00005 0.00000 -0.06620 -0.06748 2.79947 D24 0.93431 -0.00005 0.00000 -0.05008 -0.04850 0.88580 D25 3.05301 -0.00034 0.00000 -0.07027 -0.07042 2.98259 D26 -1.16573 -0.00052 0.00000 -0.04911 -0.05001 -1.21574 D27 2.87579 0.00054 0.00000 -0.04321 -0.04177 2.83401 D28 -1.28869 0.00025 0.00000 -0.06341 -0.06370 -1.35239 D29 0.77575 0.00006 0.00000 -0.04225 -0.04328 0.73247 D30 -0.42756 0.00031 0.00000 0.14406 0.14281 -0.28476 D31 2.74090 0.00043 0.00000 0.08829 0.08684 2.82774 D32 -3.13201 -0.00046 0.00000 0.04972 0.04982 -3.08219 D33 0.03645 -0.00034 0.00000 -0.00604 -0.00614 0.03031 D34 1.20964 0.00138 0.00000 0.06671 0.06681 1.27644 D35 -1.90509 0.00150 0.00000 0.01095 0.01085 -1.89424 D36 3.03767 0.00032 0.00000 -0.01574 -0.01540 3.02226 D37 -0.11342 0.00006 0.00000 0.00052 0.00048 -0.11294 D38 0.32938 0.00043 0.00000 0.01391 0.01340 0.34278 D39 -2.82171 0.00018 0.00000 0.03017 0.02929 -2.79242 D40 2.70282 -0.00035 0.00000 0.12107 0.12137 2.82420 D41 -1.56744 -0.00025 0.00000 0.12559 0.12592 -1.44153 D42 0.50056 -0.00017 0.00000 0.08467 0.08527 0.58583 D43 -0.84208 0.00000 0.00000 0.08682 0.08698 -0.75510 D44 1.17084 0.00010 0.00000 0.09135 0.09152 1.26236 D45 -3.04435 0.00017 0.00000 0.05042 0.05087 -2.99348 D46 -0.66250 0.00080 0.00000 0.13472 0.13436 -0.52814 D47 -2.86837 0.00152 0.00000 0.10439 0.10497 -2.76339 D48 1.40659 0.00097 0.00000 0.09445 0.09492 1.50151 D49 1.09988 -0.00140 0.00000 0.04054 0.03975 1.13962 D50 -1.10599 -0.00067 0.00000 0.01020 0.01036 -1.09563 D51 -3.11422 -0.00123 0.00000 0.00027 0.00030 -3.11391 D52 2.90349 -0.00044 0.00000 0.01902 0.01656 2.92004 D53 0.69763 0.00028 0.00000 -0.01131 -0.01283 0.68479 D54 -1.31060 -0.00027 0.00000 -0.02125 -0.02289 -1.33349 D55 0.10969 -0.00038 0.00000 -0.13487 -0.13502 -0.02533 D56 2.30802 -0.00048 0.00000 -0.10530 -0.10590 2.20211 D57 -1.93254 -0.00025 0.00000 -0.10204 -0.10255 -2.03509 D58 -2.09564 -0.00001 0.00000 -0.18131 -0.18088 -2.27652 D59 0.10268 -0.00011 0.00000 -0.15173 -0.15176 -0.04907 D60 2.14532 0.00011 0.00000 -0.14847 -0.14841 1.99691 D61 2.15468 -0.00022 0.00000 -0.18687 -0.18676 1.96792 D62 -1.93018 -0.00031 0.00000 -0.15730 -0.15764 -2.08782 D63 0.11245 -0.00009 0.00000 -0.15403 -0.15429 -0.04184 D64 0.13901 -0.00059 0.00000 -0.00634 -0.00632 0.13269 D65 -3.01109 -0.00081 0.00000 0.00815 0.00796 -3.00313 D66 -0.11148 0.00065 0.00000 0.00733 0.00730 -0.10418 D67 3.05400 0.00077 0.00000 -0.04180 -0.04294 3.01106 Item Value Threshold Converged? Maximum Force 0.009606 0.000450 NO RMS Force 0.001379 0.000300 NO Maximum Displacement 0.225742 0.001800 NO RMS Displacement 0.062423 0.001200 NO Predicted change in Energy=-3.182282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.835512 1.112498 1.215975 2 1 0 -1.297366 1.481054 2.068478 3 6 0 -3.242736 1.033577 1.283498 4 1 0 -3.732636 1.299073 2.200233 5 6 0 -3.289337 2.891604 -0.804278 6 1 0 -4.021696 3.338863 -0.180328 7 6 0 -1.945933 2.944524 -0.713837 8 1 0 -1.362974 3.510346 -0.025618 9 6 0 -1.227869 1.015870 0.006609 10 1 0 -0.179923 1.232797 -0.084487 11 6 0 -3.963699 0.814916 0.156480 12 1 0 -5.023826 0.985561 0.168817 13 6 0 -1.821113 0.072024 -1.034524 14 1 0 -1.481304 0.283280 -2.036143 15 1 0 -1.423035 -0.899304 -0.763342 16 6 0 -3.383135 -0.031263 -0.967084 17 1 0 -3.857826 0.171918 -1.913194 18 1 0 -3.626834 -1.057012 -0.709870 19 6 0 -1.377808 2.721355 -2.066546 20 6 0 -3.649397 2.565944 -2.192248 21 8 0 -0.263824 2.791473 -2.456723 22 8 0 -4.710585 2.477125 -2.709864 23 8 0 -2.448833 2.394125 -2.888392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073404 0.000000 3 C 1.411052 2.144969 0.000000 4 H 2.145379 2.445611 1.072797 0.000000 5 C 3.059452 3.769659 2.795218 3.429250 0.000000 6 H 3.418444 3.991310 2.839702 3.148233 1.060992 7 C 2.663210 3.209932 3.053320 3.793629 1.347484 8 H 2.741263 2.916774 3.373674 3.931849 2.167955 9 C 1.356884 2.114836 2.385466 3.341564 2.902683 10 H 2.108708 2.438354 3.360342 4.224465 3.596970 11 C 2.395885 3.347956 1.355643 2.112989 2.385467 12 H 3.358273 4.211974 2.101689 2.427367 2.754699 13 C 2.479423 3.447941 2.884236 3.952621 3.187275 14 H 3.374810 4.279768 3.832180 4.903796 3.404384 15 H 2.852224 3.701500 3.352148 4.353148 4.225606 16 C 2.910167 3.981478 2.493735 3.453091 2.928899 17 H 3.842674 4.911568 3.367436 4.266899 2.991582 18 H 3.409470 4.425767 2.914036 3.745801 3.964137 19 C 3.684136 4.317782 4.189194 5.076761 2.297008 20 C 4.125369 4.986264 3.820253 4.572284 1.470428 21 O 4.333344 4.823158 5.094445 5.995594 3.448816 22 O 5.053757 5.956070 4.492810 5.143271 2.413088 23 O 4.343335 5.170120 4.459376 5.361100 2.301621 6 7 8 9 10 6 H 0.000000 7 C 2.179203 0.000000 8 H 2.668734 1.064727 0.000000 9 C 3.638229 2.180451 2.498341 0.000000 10 H 4.382227 2.538677 2.567159 1.074033 0.000000 11 C 2.546982 3.060076 3.749970 2.747292 3.814401 12 H 2.581511 3.753670 4.451312 3.799542 4.856818 13 C 4.030440 2.893039 3.612456 1.525365 2.223391 14 H 4.385685 3.007756 3.803968 2.184892 2.530639 15 H 5.005498 3.879548 4.471338 2.073356 2.559692 16 C 3.519161 3.314361 4.184544 2.586453 3.554911 17 H 3.613754 3.575071 4.575187 3.363714 4.242240 18 H 4.445228 4.340246 5.143348 3.250418 4.185155 19 C 3.305945 1.484045 2.188176 2.688705 2.753051 20 C 2.187197 2.287097 3.288452 3.619600 4.272843 21 O 4.427551 2.427049 2.763184 3.185930 2.839720 22 O 2.759658 3.441785 4.413527 4.652290 5.382179 23 O 3.271090 2.298812 3.258913 3.430943 3.789263 11 12 13 14 15 11 C 0.000000 12 H 1.073844 0.000000 13 C 2.561455 3.541179 0.000000 14 H 3.354478 4.231372 1.078583 0.000000 15 H 3.199937 4.169812 1.084198 1.738368 0.000000 16 C 1.521666 2.239658 1.566885 2.204266 2.153370 17 H 2.169840 2.521178 2.220414 2.382305 2.897911 18 H 2.090013 2.625982 2.154240 2.856341 2.210082 19 C 3.906813 4.615547 2.877593 2.440460 3.848319 20 C 2.946424 3.156152 3.301906 3.152072 4.359634 21 O 4.942134 5.728211 3.441395 2.819606 4.222931 22 O 3.396572 3.257251 4.115862 3.961706 5.098746 23 O 3.749662 4.238061 3.036941 2.473482 4.051516 16 17 18 19 20 16 C 0.000000 17 H 1.077840 0.000000 18 H 1.085224 1.735401 0.000000 19 C 3.578695 3.560004 4.601603 0.000000 20 C 2.883992 2.419230 3.914559 2.280366 0.000000 21 O 4.462843 4.480440 5.401127 1.182420 3.403368 22 O 3.330377 2.583768 4.202930 3.403073 1.184033 23 O 3.232159 2.806149 4.247822 1.389102 1.398389 21 22 23 21 O 0.000000 22 O 4.465040 0.000000 23 O 2.262408 2.270304 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.131161 1.028717 -0.562711 2 1 0 -2.591027 1.709330 -1.253714 3 6 0 -2.382685 -0.352798 -0.701340 4 1 0 -3.063034 -0.681152 -1.463051 5 6 0 0.354844 -0.641775 -1.186797 6 1 0 -0.009268 -1.246967 -1.978548 7 6 0 0.453082 0.700276 -1.116339 8 1 0 0.241141 1.408268 -1.882805 9 6 0 -1.102482 1.435099 0.223297 10 1 0 -0.796539 2.464596 0.214263 11 6 0 -1.632438 -1.249970 -0.015789 12 1 0 -1.666807 -2.286461 -0.294442 13 6 0 -0.797419 0.644943 1.491891 14 1 0 0.192261 0.833256 1.877135 15 1 0 -1.500020 1.036664 2.218796 16 6 0 -1.078683 -0.890416 1.355176 17 1 0 -0.228294 -1.497477 1.619853 18 1 0 -1.868289 -1.136563 2.057775 19 6 0 1.530157 1.039620 -0.153455 20 6 0 1.306027 -1.228375 -0.231125 21 8 0 2.015754 2.081007 0.125516 22 8 0 1.577534 -2.360276 -0.014289 23 8 0 1.928515 -0.160158 0.422260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2081656 0.9118223 0.6931832 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.2834155765 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.67D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 -0.007330 -0.002649 0.014574 Ang= -1.89 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.600320107 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008203758 0.000975564 0.008351305 2 1 0.000239473 0.000144722 -0.000294180 3 6 0.005773871 -0.005757397 0.006498090 4 1 -0.000535688 0.004480621 -0.001224882 5 6 -0.017813210 0.002348067 -0.002472678 6 1 0.001689452 0.000748065 0.003441225 7 6 0.016540305 0.009987585 -0.000425646 8 1 -0.001813614 -0.002224535 0.003109616 9 6 0.005215636 -0.008379501 -0.002262873 10 1 0.000242326 -0.001268052 -0.001306507 11 6 0.001969012 0.001648709 -0.003690714 12 1 -0.000438166 -0.004054861 -0.002045740 13 6 -0.000363851 -0.002152468 0.001777221 14 1 -0.000004271 0.000705553 0.001051559 15 1 0.000720343 -0.000546079 -0.002937252 16 6 0.001388230 0.000359991 0.006667430 17 1 0.000411109 0.000985201 -0.000241833 18 1 -0.001461809 -0.000014396 -0.001690306 19 6 -0.014967398 0.002341787 0.001874006 20 6 0.008942771 0.006434852 0.005792520 21 8 0.015293923 -0.000758784 -0.005176200 22 8 -0.011857532 -0.004328892 -0.009533475 23 8 -0.000967158 -0.001675750 -0.005260683 ------------------------------------------------------------------- Cartesian Forces: Max 0.017813210 RMS 0.005587056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016071811 RMS 0.004169357 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13672 -0.00589 0.00539 0.00866 0.01407 Eigenvalues --- 0.01650 0.01982 0.02083 0.02317 0.02921 Eigenvalues --- 0.03282 0.03503 0.03899 0.04027 0.04435 Eigenvalues --- 0.04577 0.04827 0.05135 0.05545 0.05872 Eigenvalues --- 0.07011 0.07192 0.08000 0.08343 0.08669 Eigenvalues --- 0.09217 0.10253 0.10512 0.12921 0.13421 Eigenvalues --- 0.14240 0.14584 0.15381 0.16829 0.19962 Eigenvalues --- 0.21508 0.21871 0.22813 0.25129 0.25731 Eigenvalues --- 0.28384 0.29224 0.32693 0.32903 0.33993 Eigenvalues --- 0.37884 0.38033 0.38593 0.39790 0.39924 Eigenvalues --- 0.40089 0.40386 0.40566 0.40707 0.40773 Eigenvalues --- 0.43689 0.45397 0.48857 0.55981 0.64773 Eigenvalues --- 0.71427 0.80574 0.84037 Eigenvectors required to have negative eigenvalues: R8 R7 D49 D8 D9 1 -0.65722 0.18620 -0.17576 -0.17506 0.16597 R2 D42 D19 D16 A22 1 -0.16115 0.15879 -0.15146 0.14490 0.13163 RFO step: Lambda0=2.207418548D-03 Lambda=-9.88921848D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09632435 RMS(Int)= 0.00395756 Iteration 2 RMS(Cart)= 0.00525024 RMS(Int)= 0.00086945 Iteration 3 RMS(Cart)= 0.00001223 RMS(Int)= 0.00086938 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02844 -0.00006 0.00000 -0.00160 -0.00160 2.02684 R2 2.66650 -0.00302 0.00000 -0.02923 -0.02855 2.63795 R3 2.56414 0.00788 0.00000 0.04665 0.04681 2.61095 R4 2.02729 0.00031 0.00000 0.00064 0.00064 2.02793 R5 2.56179 0.00674 0.00000 0.03842 0.03890 2.60070 R6 2.00498 0.00117 0.00000 0.00809 0.00809 2.01308 R7 2.54638 0.01355 0.00000 0.09430 0.09414 2.64052 R8 4.50788 0.01329 0.00000 -0.16380 -0.16380 4.34408 R9 2.77871 0.00642 0.00000 0.04683 0.04640 2.82511 R10 2.01204 -0.00017 0.00000 -0.00240 -0.00240 2.00964 R11 2.80444 0.00464 0.00000 0.00135 0.00168 2.80612 R12 2.02963 0.00009 0.00000 -0.00059 -0.00059 2.02903 R13 2.88252 -0.00074 0.00000 -0.01379 -0.01449 2.86803 R14 2.02927 -0.00024 0.00000 0.00008 0.00008 2.02935 R15 2.87553 -0.00228 0.00000 -0.04334 -0.04320 2.83233 R16 2.03823 -0.00084 0.00000 0.00413 0.00413 2.04236 R17 2.04884 0.00002 0.00000 0.00173 0.00173 2.05057 R18 2.96098 0.00003 0.00000 -0.01059 -0.01123 2.94975 R19 2.03682 0.00022 0.00000 -0.00014 -0.00014 2.03668 R20 2.05078 -0.00006 0.00000 0.00034 0.00034 2.05112 R21 2.23445 0.01607 0.00000 0.03827 0.03827 2.27272 R22 2.62502 0.00298 0.00000 -0.00411 -0.00375 2.62127 R23 2.23750 0.01512 0.00000 0.03340 0.03340 2.27090 R24 2.64257 0.00198 0.00000 0.00061 0.00052 2.64309 A1 2.07280 0.00100 0.00000 0.02375 0.02409 2.09690 A2 2.10342 0.00048 0.00000 -0.00474 -0.00465 2.09877 A3 2.07747 -0.00098 0.00000 -0.01487 -0.01543 2.06205 A4 2.07427 0.00054 0.00000 0.01942 0.01882 2.09309 A5 2.09396 0.00170 0.00000 -0.00992 -0.01062 2.08333 A6 2.10304 -0.00203 0.00000 -0.01790 -0.01812 2.08492 A7 2.25511 -0.00055 0.00000 -0.02912 -0.02835 2.22676 A8 1.50575 -0.00522 0.00000 0.05958 0.05786 1.56360 A9 2.07082 0.00169 0.00000 0.02126 0.01628 2.08710 A10 1.86398 0.00730 0.00000 -0.05466 -0.05401 1.80996 A11 1.89250 -0.00203 0.00000 -0.02331 -0.02309 1.86940 A12 1.68921 0.00089 0.00000 0.08549 0.08501 1.77423 A13 2.22700 -0.00045 0.00000 -0.02160 -0.02092 2.20609 A14 1.89081 -0.00242 0.00000 -0.01635 -0.01713 1.87368 A15 2.04822 0.00327 0.00000 0.03235 0.03248 2.08070 A16 2.09227 0.00166 0.00000 0.00644 0.00698 2.09925 A17 2.06944 0.00060 0.00000 -0.00563 -0.00737 2.06208 A18 2.03371 -0.00170 0.00000 -0.01120 -0.01034 2.02337 A19 1.61488 0.00745 0.00000 0.06648 0.06584 1.68072 A20 2.08271 0.00146 0.00000 -0.01085 -0.01165 2.07106 A21 2.09513 -0.00284 0.00000 0.02265 0.02128 2.11641 A22 1.71668 -0.01037 0.00000 0.00328 0.00341 1.72009 A23 1.64974 0.00696 0.00000 -0.00324 -0.00395 1.64579 A24 2.06407 0.00008 0.00000 -0.03177 -0.03191 2.03215 A25 1.97156 0.00040 0.00000 -0.01077 -0.00962 1.96194 A26 1.81402 0.00023 0.00000 0.01081 0.01154 1.82556 A27 1.98136 -0.00075 0.00000 -0.01140 -0.01437 1.96698 A28 1.86719 -0.00082 0.00000 -0.00662 -0.00701 1.86018 A29 1.94653 0.00107 0.00000 0.00530 0.00613 1.95266 A30 1.87151 -0.00028 0.00000 0.01492 0.01555 1.88706 A31 1.95570 0.00333 0.00000 0.00501 0.00262 1.95832 A32 1.95549 -0.00334 0.00000 -0.02781 -0.02711 1.92838 A33 1.83893 0.00124 0.00000 0.04092 0.04153 1.88045 A34 1.97016 0.00228 0.00000 0.00164 0.00241 1.97257 A35 1.87169 -0.00402 0.00000 0.00455 0.00435 1.87604 A36 1.86223 0.00019 0.00000 -0.02117 -0.02114 1.84109 A37 2.28171 -0.00082 0.00000 -0.00145 -0.00162 2.28009 A38 1.85411 0.00223 0.00000 0.02241 0.02183 1.87594 A39 2.14735 -0.00141 0.00000 -0.02071 -0.02084 2.12650 A40 2.27670 0.00380 0.00000 0.01741 0.01801 2.29471 A41 1.86177 0.00144 0.00000 0.00537 0.00377 1.86554 A42 2.14434 -0.00523 0.00000 -0.02201 -0.02141 2.12293 A43 1.91609 0.00069 0.00000 0.00287 0.00148 1.91757 D1 -0.05069 -0.00110 0.00000 0.02808 0.02883 -0.02186 D2 2.92647 0.00016 0.00000 -0.03104 -0.03091 2.89556 D3 -2.93526 -0.00332 0.00000 0.01109 0.01172 -2.92354 D4 0.04190 -0.00207 0.00000 -0.04803 -0.04802 -0.00612 D5 0.08747 -0.00068 0.00000 -0.00550 -0.00510 0.08236 D6 2.77636 0.00024 0.00000 -0.03366 -0.03315 2.74321 D7 2.96742 0.00166 0.00000 0.01605 0.01636 2.98378 D8 -0.62687 0.00258 0.00000 -0.01211 -0.01169 -0.63856 D9 -1.12658 -0.01218 0.00000 -0.02735 -0.02802 -1.15460 D10 -2.89026 -0.00473 0.00000 -0.06809 -0.06812 -2.95838 D11 0.56119 -0.00004 0.00000 0.01049 0.01082 0.57201 D12 1.84784 -0.01065 0.00000 -0.08390 -0.08396 1.76388 D13 0.08416 -0.00321 0.00000 -0.12464 -0.12405 -0.03989 D14 -2.74758 0.00148 0.00000 -0.04605 -0.04511 -2.79269 D15 -0.08131 0.00229 0.00000 0.04891 0.04863 -0.03267 D16 -2.69955 0.00059 0.00000 0.05021 0.04952 -2.65003 D17 -1.81143 0.00326 0.00000 0.02828 0.02867 -1.78276 D18 1.85352 0.00156 0.00000 0.02958 0.02955 1.88307 D19 2.66818 0.00002 0.00000 -0.03607 -0.03552 2.63265 D20 0.04993 -0.00168 0.00000 -0.03477 -0.03464 0.01530 D21 -1.38216 0.00115 0.00000 0.07725 0.07855 -1.30361 D22 0.71462 0.00269 0.00000 0.07962 0.08148 0.79610 D23 2.79947 0.00246 0.00000 0.04691 0.04851 2.84798 D24 0.88580 0.00002 0.00000 0.05748 0.05787 0.94367 D25 2.98259 0.00156 0.00000 0.05985 0.06080 3.04339 D26 -1.21574 0.00133 0.00000 0.02714 0.02783 -1.18792 D27 2.83401 -0.00001 0.00000 0.05071 0.04817 2.88218 D28 -1.35239 0.00152 0.00000 0.05308 0.05110 -1.30129 D29 0.73247 0.00129 0.00000 0.02037 0.01813 0.75059 D30 -0.28476 -0.00080 0.00000 -0.04063 -0.04147 -0.32623 D31 2.82774 -0.00037 0.00000 -0.01096 -0.01189 2.81585 D32 -3.08219 0.00166 0.00000 0.04572 0.04536 -3.03683 D33 0.03031 0.00208 0.00000 0.07538 0.07493 0.10524 D34 1.27644 -0.00610 0.00000 0.07663 0.07700 1.35344 D35 -1.89424 -0.00567 0.00000 0.10629 0.10657 -1.78767 D36 3.02226 0.00168 0.00000 0.02599 0.02638 3.04864 D37 -0.11294 0.00056 0.00000 -0.01986 -0.01924 -0.13218 D38 0.34278 0.00123 0.00000 0.04374 0.04408 0.38687 D39 -2.79242 0.00011 0.00000 -0.00211 -0.00154 -2.79395 D40 2.82420 -0.00117 0.00000 0.10247 0.10212 2.92632 D41 -1.44153 -0.00182 0.00000 0.09583 0.09593 -1.34560 D42 0.58583 -0.00237 0.00000 0.11465 0.11434 0.70016 D43 -0.75510 0.00055 0.00000 0.07972 0.07971 -0.67540 D44 1.26236 -0.00010 0.00000 0.07308 0.07351 1.33587 D45 -2.99348 -0.00066 0.00000 0.09190 0.09192 -2.90155 D46 -0.52814 -0.00035 0.00000 0.08449 0.08484 -0.44330 D47 -2.76339 -0.00345 0.00000 0.10122 0.10152 -2.66187 D48 1.50151 -0.00273 0.00000 0.11649 0.11686 1.61836 D49 1.13962 0.01203 0.00000 0.16298 0.16307 1.30270 D50 -1.09563 0.00893 0.00000 0.17971 0.17976 -0.91587 D51 -3.11391 0.00965 0.00000 0.19498 0.19509 -2.91882 D52 2.92004 0.00404 0.00000 0.15871 0.15882 3.07886 D53 0.68479 0.00094 0.00000 0.17545 0.17551 0.86030 D54 -1.33349 0.00166 0.00000 0.19072 0.19084 -1.14265 D55 -0.02533 0.00185 0.00000 -0.13923 -0.13891 -0.16424 D56 2.20211 0.00200 0.00000 -0.17174 -0.17169 2.03043 D57 -2.03509 0.00097 0.00000 -0.19384 -0.19344 -2.22852 D58 -2.27652 0.00099 0.00000 -0.11914 -0.11877 -2.39529 D59 -0.04907 0.00114 0.00000 -0.15166 -0.15155 -0.20062 D60 1.99691 0.00011 0.00000 -0.17375 -0.17329 1.82361 D61 1.96792 0.00156 0.00000 -0.12299 -0.12315 1.84476 D62 -2.08782 0.00171 0.00000 -0.15551 -0.15593 -2.24375 D63 -0.04184 0.00068 0.00000 -0.17760 -0.17768 -0.21952 D64 0.13269 0.00103 0.00000 0.07049 0.07061 0.20330 D65 -3.00313 0.00002 0.00000 0.02897 0.02980 -2.97333 D66 -0.10418 -0.00179 0.00000 -0.08865 -0.08874 -0.19292 D67 3.01106 -0.00122 0.00000 -0.06101 -0.06196 2.94909 Item Value Threshold Converged? Maximum Force 0.016072 0.000450 NO RMS Force 0.004169 0.000300 NO Maximum Displacement 0.356835 0.001800 NO RMS Displacement 0.095008 0.001200 NO Predicted change in Energy=-7.167394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.816755 1.108209 1.279138 2 1 0 -1.279404 1.476521 2.131183 3 6 0 -3.209705 1.022979 1.312046 4 1 0 -3.742676 1.307645 2.198910 5 6 0 -3.365589 2.860675 -0.802458 6 1 0 -4.054075 3.338991 -0.145183 7 6 0 -1.969834 2.893110 -0.745307 8 1 0 -1.379317 3.430459 -0.042822 9 6 0 -1.185211 0.989357 0.056026 10 1 0 -0.134644 1.192550 -0.032812 11 6 0 -3.902145 0.832852 0.137998 12 1 0 -4.970749 0.938834 0.147285 13 6 0 -1.760459 0.014588 -0.955073 14 1 0 -1.336439 0.145069 -1.940588 15 1 0 -1.439710 -0.961768 -0.606763 16 6 0 -3.321005 0.030259 -0.986520 17 1 0 -3.720217 0.360748 -1.931500 18 1 0 -3.659892 -0.994413 -0.871168 19 6 0 -1.465581 2.715699 -2.130691 20 6 0 -3.742200 2.639616 -2.232236 21 8 0 -0.346547 2.762075 -2.568907 22 8 0 -4.810691 2.634026 -2.782143 23 8 0 -2.554357 2.412270 -2.934800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072558 0.000000 3 C 1.395943 2.145402 0.000000 4 H 2.143578 2.469983 1.073136 0.000000 5 C 3.130985 3.856721 2.805807 3.400339 0.000000 6 H 3.465643 4.043444 2.863632 3.117388 1.065274 7 C 2.703272 3.279879 3.044235 3.784849 1.397301 8 H 2.707725 2.924748 3.313902 3.888080 2.201585 9 C 1.381657 2.133653 2.382707 3.351699 2.998813 10 H 2.134906 2.464546 3.360565 4.244022 3.716719 11 C 2.393089 3.356466 1.376230 2.120900 2.298786 12 H 3.355214 4.225043 2.113060 2.419370 2.678063 13 C 2.488146 3.448715 2.873498 3.943195 3.271077 14 H 3.394846 4.284313 3.854799 4.927170 3.575935 15 H 2.825525 3.669782 3.279319 4.280851 4.284668 16 C 2.925397 3.997484 2.506248 3.457815 2.836745 17 H 3.806581 4.869076 3.349591 4.237618 2.765888 18 H 3.527321 4.559205 3.006487 3.838190 3.866917 19 C 3.786064 4.442273 4.214226 5.090503 2.322768 20 C 4.287458 5.143694 3.931794 4.627009 1.494982 21 O 4.438945 4.961221 5.126785 6.031678 3.499240 22 O 5.271221 6.160404 4.681987 5.264108 2.461472 23 O 4.472349 5.307100 4.516116 5.383984 2.325091 6 7 8 9 10 6 H 0.000000 7 C 2.214277 0.000000 8 H 2.678279 1.063457 0.000000 9 C 3.713711 2.209534 2.450801 0.000000 10 H 4.470098 2.601437 2.560771 1.073718 0.000000 11 C 2.526659 2.959513 3.625592 2.722673 3.788486 12 H 2.585842 3.690719 4.375240 3.786975 4.846104 13 C 4.119254 2.893739 3.556072 1.517697 2.209397 14 H 4.561816 3.062942 3.794357 2.173053 2.486190 15 H 5.054156 3.893624 4.428695 2.076282 2.583352 16 C 3.491840 3.174864 4.027664 2.562886 3.523262 17 H 3.488885 3.299053 4.297679 3.282021 4.141647 18 H 4.411443 4.240869 5.046452 3.304403 4.232378 19 C 3.321300 1.484936 2.208511 2.800106 2.914185 20 C 2.223102 2.327338 3.316954 3.807584 4.466087 21 O 4.466882 2.444943 2.809708 3.276608 2.989998 22 O 2.832490 3.505181 4.462344 4.889197 5.612672 23 O 3.299990 2.316626 3.283438 3.583892 3.970423 11 12 13 14 15 11 C 0.000000 12 H 1.073886 0.000000 13 C 2.539917 3.517866 0.000000 14 H 3.372895 4.265851 1.080768 0.000000 15 H 3.136705 4.080332 1.085113 1.736330 0.000000 16 C 1.498806 2.198335 1.560941 2.204979 2.160464 17 H 2.130446 2.493864 2.216728 2.393532 2.950370 18 H 2.101429 2.548144 2.152433 2.800092 2.236109 19 C 3.824775 4.542315 2.960580 2.580882 3.980803 20 C 2.984626 3.172399 3.528345 3.477860 4.573138 21 O 4.867393 5.664375 3.486014 2.867645 4.348795 22 O 3.549212 3.388339 4.416283 4.355863 5.387534 23 O 3.708528 4.184401 3.209123 2.758982 4.248097 16 17 18 19 20 16 C 0.000000 17 H 1.077766 0.000000 18 H 1.085405 1.721744 0.000000 19 C 3.458802 3.266321 4.490694 0.000000 20 C 2.921979 2.298732 3.881424 2.280152 0.000000 21 O 4.337530 4.189786 5.288835 1.202673 3.414499 22 O 3.496145 2.660925 4.259311 3.408932 1.201707 23 O 3.171360 2.564095 4.133555 1.387116 1.398662 21 22 23 21 O 0.000000 22 O 4.471067 0.000000 23 O 2.265097 2.272339 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344516 0.660766 -0.643432 2 1 0 -2.907171 1.205361 -1.376382 3 6 0 -2.340145 -0.735093 -0.658143 4 1 0 -2.917033 -1.264553 -1.391964 5 6 0 0.427491 -0.715070 -1.118951 6 1 0 0.155685 -1.380982 -1.904758 7 6 0 0.318751 0.677937 -1.106457 8 1 0 -0.031304 1.290760 -1.901976 9 6 0 -1.400311 1.307370 0.130749 10 1 0 -1.276610 2.371410 0.057350 11 6 0 -1.401843 -1.414909 0.084453 12 1 0 -1.295459 -2.473135 -0.064116 13 6 0 -1.016727 0.684824 1.460676 14 1 0 -0.133167 1.137425 1.887913 15 1 0 -1.840522 0.927507 2.123955 16 6 0 -0.895664 -0.869601 1.385546 17 1 0 0.103219 -1.224447 1.580219 18 1 0 -1.509986 -1.283353 2.178970 19 6 0 1.377539 1.196770 -0.203785 20 6 0 1.549893 -1.076856 -0.200096 21 8 0 1.712994 2.325087 0.042774 22 8 0 2.074010 -2.131380 0.039447 23 8 0 1.963687 0.105942 0.421208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2143929 0.8743921 0.6688774 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.2359699042 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996645 0.030447 -0.001043 -0.075970 Ang= 9.39 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.599630893 A.U. after 15 cycles NFock= 15 Conv=0.84D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001818796 0.001058895 -0.007566322 2 1 -0.000397362 0.000094545 0.000457641 3 6 -0.000284408 -0.000999774 -0.001930167 4 1 0.000887036 0.000496718 0.000103572 5 6 0.014783749 -0.006515407 -0.001193140 6 1 0.002513165 0.000659660 -0.000615544 7 6 -0.013190705 0.001677178 -0.002269979 8 1 -0.001006270 0.002043078 -0.001082043 9 6 -0.004356974 0.004297277 0.001836829 10 1 0.000063961 0.000880146 0.000485736 11 6 -0.002907717 0.009138955 0.006881990 12 1 -0.000363725 -0.000613461 -0.001074693 13 6 -0.001250693 -0.001919922 -0.000299407 14 1 -0.000674168 0.002526221 0.000693482 15 1 -0.000495568 -0.000968384 -0.002047348 16 6 0.003294806 -0.008421861 -0.006203940 17 1 0.002704521 -0.002569019 -0.001163846 18 1 -0.000958598 0.000271880 0.001607465 19 6 0.023518237 -0.004018041 -0.006426453 20 6 -0.015859490 0.000188023 -0.002336591 21 8 -0.017728276 -0.000434410 0.008576372 22 8 0.017614137 -0.001069953 0.011295478 23 8 -0.004086864 0.004197655 0.002270909 ------------------------------------------------------------------- Cartesian Forces: Max 0.023518237 RMS 0.006138322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020825383 RMS 0.003750690 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13942 -0.00267 0.00755 0.00863 0.01391 Eigenvalues --- 0.01637 0.01966 0.02088 0.02322 0.02932 Eigenvalues --- 0.03405 0.03597 0.03934 0.04081 0.04467 Eigenvalues --- 0.04591 0.04861 0.05155 0.05553 0.05869 Eigenvalues --- 0.07071 0.07268 0.08002 0.08680 0.08753 Eigenvalues --- 0.09220 0.10327 0.10774 0.13028 0.13484 Eigenvalues --- 0.14100 0.14682 0.15621 0.16841 0.20131 Eigenvalues --- 0.21491 0.21958 0.22817 0.25048 0.25886 Eigenvalues --- 0.28449 0.29331 0.32739 0.33138 0.34054 Eigenvalues --- 0.37887 0.38042 0.38691 0.39792 0.39928 Eigenvalues --- 0.40090 0.40388 0.40565 0.40709 0.40782 Eigenvalues --- 0.43734 0.45722 0.49233 0.55948 0.64822 Eigenvalues --- 0.71613 0.80560 0.84997 Eigenvectors required to have negative eigenvalues: R8 R7 D8 D42 D49 1 0.66077 -0.18552 0.17223 -0.16743 0.16672 D9 R2 D19 D16 A22 1 -0.16563 0.16130 0.15026 -0.14418 -0.13522 RFO step: Lambda0=2.597571548D-04 Lambda=-8.20827054D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.15870193 RMS(Int)= 0.00859766 Iteration 2 RMS(Cart)= 0.01756932 RMS(Int)= 0.00097264 Iteration 3 RMS(Cart)= 0.00014103 RMS(Int)= 0.00096969 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00096969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02684 0.00020 0.00000 0.00130 0.00130 2.02814 R2 2.63795 -0.00428 0.00000 -0.00407 -0.00403 2.63392 R3 2.61095 -0.00423 0.00000 -0.00950 -0.00915 2.60180 R4 2.02793 -0.00022 0.00000 -0.00032 -0.00032 2.02761 R5 2.60070 -0.00638 0.00000 -0.00194 -0.00224 2.59845 R6 2.01308 -0.00171 0.00000 -0.00412 -0.00412 2.00896 R7 2.64052 -0.01167 0.00000 -0.05909 -0.05936 2.58116 R8 4.34408 -0.00472 0.00000 -0.05875 -0.05875 4.28533 R9 2.82511 -0.00989 0.00000 -0.05725 -0.05733 2.76777 R10 2.00964 -0.00024 0.00000 -0.00305 -0.00305 2.00659 R11 2.80612 -0.00213 0.00000 0.01142 0.01135 2.81748 R12 2.02903 0.00019 0.00000 0.00154 0.00154 2.03057 R13 2.86803 0.00112 0.00000 0.00776 0.00802 2.87606 R14 2.02935 0.00029 0.00000 0.00101 0.00101 2.03036 R15 2.83233 0.01040 0.00000 0.10092 0.10059 2.93292 R16 2.04236 -0.00059 0.00000 0.00139 0.00139 2.04374 R17 2.05057 0.00007 0.00000 -0.00036 -0.00036 2.05021 R18 2.94975 -0.00451 0.00000 -0.01174 -0.01176 2.93799 R19 2.03668 -0.00077 0.00000 -0.00556 -0.00556 2.03112 R20 2.05112 0.00021 0.00000 -0.00226 -0.00226 2.04886 R21 2.27272 -0.01964 0.00000 -0.04098 -0.04098 2.23174 R22 2.62127 0.00135 0.00000 0.01239 0.01264 2.63391 R23 2.27090 -0.02083 0.00000 -0.03911 -0.03911 2.23179 R24 2.64309 -0.00145 0.00000 0.00507 0.00525 2.64834 A1 2.09690 -0.00225 0.00000 -0.01304 -0.01270 2.08419 A2 2.09877 -0.00066 0.00000 0.00266 0.00290 2.10167 A3 2.06205 0.00281 0.00000 0.01177 0.01129 2.07333 A4 2.09309 0.00045 0.00000 -0.00509 -0.00488 2.08821 A5 2.08333 -0.00351 0.00000 -0.00545 -0.00693 2.07640 A6 2.08492 0.00252 0.00000 -0.00015 -0.00015 2.08477 A7 2.22676 -0.00219 0.00000 -0.01095 -0.01440 2.21236 A8 1.56360 0.00152 0.00000 0.07769 0.07610 1.63971 A9 2.08710 -0.00032 0.00000 -0.01679 -0.01430 2.07280 A10 1.80996 0.00195 0.00000 0.05027 0.05055 1.86051 A11 1.86940 0.00240 0.00000 0.02916 0.02998 1.89938 A12 1.77423 -0.00390 0.00000 -0.15464 -0.15338 1.62085 A13 2.20609 -0.00204 0.00000 -0.00123 -0.00119 2.20490 A14 1.87368 0.00316 0.00000 0.00973 0.00765 1.88133 A15 2.08070 -0.00071 0.00000 0.01462 0.01553 2.09622 A16 2.09925 -0.00132 0.00000 -0.01283 -0.01266 2.08659 A17 2.06208 0.00130 0.00000 -0.00922 -0.01005 2.05202 A18 2.02337 -0.00021 0.00000 0.01768 0.01825 2.04162 A19 1.68072 -0.00901 0.00000 -0.07654 -0.07561 1.60511 A20 2.07106 0.00080 0.00000 0.02198 0.02248 2.09354 A21 2.11641 0.00200 0.00000 -0.01700 -0.01621 2.10020 A22 1.72009 0.00457 0.00000 0.03354 0.03404 1.75413 A23 1.64579 0.00352 0.00000 0.08040 0.07965 1.72544 A24 2.03215 -0.00233 0.00000 -0.01838 -0.02031 2.01184 A25 1.96194 -0.00048 0.00000 -0.02309 -0.02268 1.93926 A26 1.82556 0.00242 0.00000 0.02934 0.02961 1.85517 A27 1.96698 -0.00215 0.00000 -0.00975 -0.01160 1.95539 A28 1.86018 -0.00005 0.00000 -0.00364 -0.00360 1.85657 A29 1.95266 0.00003 0.00000 -0.00687 -0.00713 1.94553 A30 1.88706 0.00058 0.00000 0.01907 0.01964 1.90670 A31 1.95832 -0.00210 0.00000 -0.00816 -0.01042 1.94790 A32 1.92838 0.00392 0.00000 0.01810 0.01777 1.94615 A33 1.88045 -0.00124 0.00000 0.00197 0.00233 1.88278 A34 1.97257 -0.00403 0.00000 -0.05021 -0.04949 1.92308 A35 1.87604 0.00412 0.00000 0.04907 0.04996 1.92600 A36 1.84109 -0.00045 0.00000 -0.00716 -0.00686 1.83423 A37 2.28009 0.00068 0.00000 -0.00249 -0.00209 2.27800 A38 1.87594 -0.00483 0.00000 -0.02305 -0.02455 1.85139 A39 2.12650 0.00420 0.00000 0.02690 0.02730 2.15380 A40 2.29471 -0.00181 0.00000 0.01471 0.01502 2.30973 A41 1.86554 -0.00029 0.00000 -0.00737 -0.00877 1.85676 A42 2.12293 0.00210 0.00000 -0.00735 -0.00705 2.11589 A43 1.91757 -0.00015 0.00000 0.01061 0.00919 1.92676 D1 -0.02186 0.00056 0.00000 0.00390 0.00382 -0.01804 D2 2.89556 -0.00184 0.00000 -0.05020 -0.04979 2.84577 D3 -2.92354 0.00109 0.00000 -0.00300 -0.00358 -2.92712 D4 -0.00612 -0.00131 0.00000 -0.05709 -0.05719 -0.06331 D5 0.08236 -0.00049 0.00000 -0.01344 -0.01335 0.06902 D6 2.74321 -0.00106 0.00000 -0.01861 -0.01832 2.72489 D7 2.98378 -0.00124 0.00000 -0.00878 -0.00807 2.97571 D8 -0.63856 -0.00181 0.00000 -0.01394 -0.01304 -0.65160 D9 -1.15460 0.00326 0.00000 -0.01585 -0.01662 -1.17122 D10 -2.95838 0.00304 0.00000 -0.01527 -0.01604 -2.97441 D11 0.57201 0.00217 0.00000 0.02779 0.02755 0.59956 D12 1.76388 0.00061 0.00000 -0.07032 -0.07073 1.69315 D13 -0.03989 0.00039 0.00000 -0.06975 -0.07015 -0.11004 D14 -2.79269 -0.00048 0.00000 -0.02669 -0.02656 -2.81926 D15 -0.03267 0.00012 0.00000 -0.01042 -0.01155 -0.04422 D16 -2.65003 -0.00078 0.00000 -0.06085 -0.06211 -2.71214 D17 -1.78276 -0.00266 0.00000 -0.15026 -0.14994 -1.93270 D18 1.88307 -0.00355 0.00000 -0.20070 -0.20050 1.68257 D19 2.63265 0.00003 0.00000 -0.00980 -0.01041 2.62225 D20 0.01530 -0.00086 0.00000 -0.06024 -0.06097 -0.04567 D21 -1.30361 0.00075 0.00000 0.18548 0.18233 -1.12128 D22 0.79610 0.00041 0.00000 0.19717 0.19376 0.98986 D23 2.84798 -0.00050 0.00000 0.20061 0.20004 3.04803 D24 0.94367 -0.00072 0.00000 0.20724 0.20887 1.15255 D25 3.04339 -0.00106 0.00000 0.21894 0.22030 -3.01950 D26 -1.18792 -0.00196 0.00000 0.22237 0.22659 -0.96133 D27 2.88218 0.00116 0.00000 0.20177 0.20097 3.08315 D28 -1.30129 0.00081 0.00000 0.21346 0.21240 -1.08889 D29 0.75059 -0.00009 0.00000 0.21690 0.21869 0.96928 D30 -0.32623 -0.00066 0.00000 -0.03958 -0.04069 -0.36691 D31 2.81585 -0.00058 0.00000 0.00453 0.00287 2.81872 D32 -3.03683 0.00011 0.00000 -0.04063 -0.04036 -3.07719 D33 0.10524 0.00018 0.00000 0.00348 0.00321 0.10845 D34 1.35344 -0.00126 0.00000 -0.04415 -0.04322 1.31022 D35 -1.78767 -0.00119 0.00000 -0.00004 0.00035 -1.78733 D36 3.04864 -0.00007 0.00000 0.05782 0.05819 3.10683 D37 -0.13218 0.00163 0.00000 0.09914 0.09834 -0.03384 D38 0.38687 -0.00029 0.00000 0.01716 0.01709 0.40396 D39 -2.79395 0.00140 0.00000 0.05847 0.05724 -2.73671 D40 2.92632 -0.00037 0.00000 0.05366 0.05403 2.98035 D41 -1.34560 0.00075 0.00000 0.05519 0.05549 -1.29011 D42 0.70016 0.00181 0.00000 0.09081 0.09122 0.79138 D43 -0.67540 -0.00124 0.00000 0.04078 0.04101 -0.63438 D44 1.33587 -0.00012 0.00000 0.04231 0.04247 1.37834 D45 -2.90155 0.00094 0.00000 0.07793 0.07820 -2.82336 D46 -0.44330 -0.00102 0.00000 0.05535 0.05538 -0.38793 D47 -2.66187 0.00286 0.00000 0.11412 0.11483 -2.54703 D48 1.61836 0.00203 0.00000 0.11204 0.11226 1.73062 D49 1.30270 -0.00911 0.00000 0.01222 0.01199 1.31469 D50 -0.91587 -0.00522 0.00000 0.07100 0.07145 -0.84441 D51 -2.91882 -0.00605 0.00000 0.06892 0.06888 -2.84994 D52 3.07886 -0.00251 0.00000 0.08894 0.08795 -3.11638 D53 0.86030 0.00137 0.00000 0.14771 0.14740 1.00770 D54 -1.14265 0.00054 0.00000 0.14563 0.14483 -0.99782 D55 -0.16424 -0.00137 0.00000 -0.10282 -0.10263 -0.26688 D56 2.03043 -0.00104 0.00000 -0.12558 -0.12521 1.90522 D57 -2.22852 -0.00125 0.00000 -0.13158 -0.13164 -2.36016 D58 -2.39529 0.00105 0.00000 -0.05734 -0.05711 -2.45240 D59 -0.20062 0.00138 0.00000 -0.08010 -0.07969 -0.28031 D60 1.82361 0.00117 0.00000 -0.08610 -0.08611 1.73750 D61 1.84476 0.00074 0.00000 -0.06075 -0.06072 1.78405 D62 -2.24375 0.00107 0.00000 -0.08351 -0.08329 -2.32705 D63 -0.21952 0.00086 0.00000 -0.08951 -0.08972 -0.30924 D64 0.20330 -0.00196 0.00000 -0.09966 -0.09897 0.10433 D65 -2.97333 -0.00051 0.00000 -0.06342 -0.06309 -3.03642 D66 -0.19292 0.00084 0.00000 0.05981 0.06111 -0.13181 D67 2.94909 0.00090 0.00000 0.09862 0.09876 3.04785 Item Value Threshold Converged? Maximum Force 0.020825 0.000450 NO RMS Force 0.003751 0.000300 NO Maximum Displacement 0.681019 0.001800 NO RMS Displacement 0.164028 0.001200 NO Predicted change in Energy=-6.831717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.891047 1.145110 1.274961 2 1 0 -1.422043 1.556544 2.148239 3 6 0 -3.280142 1.040096 1.229159 4 1 0 -3.864306 1.355442 2.072108 5 6 0 -3.290828 2.920340 -0.697422 6 1 0 -3.872517 3.422818 0.036967 7 6 0 -1.928717 2.915997 -0.798843 8 1 0 -1.249977 3.446739 -0.178255 9 6 0 -1.174958 0.982471 0.110323 10 1 0 -0.124968 1.210464 0.097539 11 6 0 -3.894153 0.853076 0.013117 12 1 0 -4.963449 0.923645 -0.064374 13 6 0 -1.665933 -0.065615 -0.877995 14 1 0 -1.131976 0.003096 -1.815982 15 1 0 -1.411017 -1.029796 -0.450871 16 6 0 -3.204025 0.009611 -1.091922 17 1 0 -3.423858 0.389885 -2.072896 18 1 0 -3.636701 -0.984302 -1.070912 19 6 0 -1.578629 2.634425 -2.220487 20 6 0 -3.864575 2.710630 -2.028591 21 8 0 -0.526745 2.571487 -2.753688 22 8 0 -4.978145 2.697727 -2.421763 23 8 0 -2.788492 2.440458 -2.884796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073246 0.000000 3 C 1.393811 2.136342 0.000000 4 H 2.138559 2.451712 1.072966 0.000000 5 C 3.000187 3.667436 2.692052 3.232349 0.000000 6 H 3.262944 3.734337 2.729395 2.901019 1.063096 7 C 2.727292 3.284832 3.075410 3.797920 1.365889 8 H 2.796481 3.002502 3.448813 4.033903 2.170646 9 C 1.376814 2.131599 2.384726 3.349673 2.980721 10 H 2.123588 2.451029 3.356294 4.231145 3.684876 11 C 2.385365 3.341398 1.375043 2.119601 2.267697 12 H 3.358946 4.223479 2.126103 2.441131 2.680523 13 C 2.480272 3.442234 2.875477 3.944028 3.404236 14 H 3.381466 4.267597 3.868186 4.940821 3.797648 15 H 2.817648 3.666694 3.255853 4.251284 4.381558 16 C 2.935200 4.008379 2.540690 3.501188 2.938623 17 H 3.758725 4.815219 3.368530 4.278710 2.883198 18 H 3.617294 4.660852 3.084744 3.924893 3.937684 19 C 3.812324 4.502456 4.163782 5.028567 2.309351 20 C 4.154410 4.974313 3.707449 4.318827 1.464642 21 O 4.486188 5.085328 5.078328 5.992194 3.462670 22 O 5.060292 5.901956 4.354329 4.820502 2.422797 23 O 4.448248 5.289606 4.373483 5.187055 2.295046 6 7 8 9 10 6 H 0.000000 7 C 2.175732 0.000000 8 H 2.631465 1.061840 0.000000 9 C 3.638338 2.265669 2.482242 0.000000 10 H 4.352276 2.639290 2.518459 1.074533 0.000000 11 C 2.569944 2.962745 3.708824 2.724007 3.787031 12 H 2.728785 3.703851 4.490974 3.792974 4.849678 13 C 4.227924 2.994216 3.605452 1.521944 2.225897 14 H 4.757992 3.186590 3.815069 2.161405 2.476563 15 H 5.111041 3.994793 4.487718 2.102351 2.640727 16 C 3.656672 3.187378 4.057947 2.551267 3.512472 17 H 3.721761 3.199984 4.202354 3.189852 4.033214 18 H 4.550353 4.266563 5.111498 3.365069 4.302852 19 C 3.313546 1.490944 2.222291 2.885234 3.084483 20 C 2.184904 2.302608 3.286598 3.846496 4.555830 21 O 4.439224 2.430150 2.814603 3.338819 3.184856 22 O 2.791688 3.461289 4.415154 4.880348 5.666759 23 O 3.267544 2.305764 3.271849 3.701345 4.183487 11 12 13 14 15 11 C 0.000000 12 H 1.074421 0.000000 13 C 2.569638 3.537546 0.000000 14 H 3.420188 4.312276 1.081503 0.000000 15 H 3.150627 4.072480 1.084925 1.734432 0.000000 16 C 1.552037 2.233134 1.554719 2.194924 2.169376 17 H 2.187961 2.586388 2.173837 2.338446 2.949235 18 H 2.148803 2.532517 2.182917 2.793515 2.310885 19 C 3.677477 4.362636 3.016640 2.699447 4.072609 20 C 2.760427 2.873845 3.723632 3.852667 4.743410 21 O 4.684824 5.443541 3.430784 2.800398 4.365104 22 O 3.241361 2.950401 4.581488 4.735084 5.522974 23 O 3.484274 3.871168 3.401145 3.134827 4.456914 16 17 18 19 20 16 C 0.000000 17 H 1.074823 0.000000 18 H 1.084211 1.713961 0.000000 19 C 3.287129 2.909401 4.318838 0.000000 20 C 2.934140 2.362637 3.823820 2.295252 0.000000 21 O 4.061096 3.690004 5.014697 1.180984 3.418514 22 O 3.484529 2.804221 4.145070 3.406058 1.181011 23 O 3.048947 2.295152 3.967192 1.393807 1.401441 21 22 23 21 O 0.000000 22 O 4.465543 0.000000 23 O 2.269329 2.252814 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328336 0.335141 -0.792177 2 1 0 -2.897627 0.653587 -1.644443 3 6 0 -2.152073 -1.027323 -0.556947 4 1 0 -2.600256 -1.742606 -1.219335 5 6 0 0.463008 -0.716131 -1.115210 6 1 0 0.205509 -1.410731 -1.877705 7 6 0 0.353856 0.643957 -1.177662 8 1 0 0.029326 1.211262 -2.014530 9 6 0 -1.549171 1.234023 -0.098974 10 1 0 -1.562927 2.271941 -0.376749 11 6 0 -1.156803 -1.431686 0.301350 12 1 0 -0.904431 -2.473277 0.377355 13 6 0 -1.224425 0.912080 1.352648 14 1 0 -0.483252 1.594124 1.746511 15 1 0 -2.134635 1.091386 1.915167 16 6 0 -0.790478 -0.569225 1.538599 17 1 0 0.260060 -0.623003 1.759329 18 1 0 -1.282986 -1.000783 2.402720 19 6 0 1.333698 1.224299 -0.215359 20 6 0 1.536017 -1.061748 -0.180128 21 8 0 1.595081 2.349883 0.028492 22 8 0 2.011787 -2.094827 0.137958 23 8 0 1.950564 0.140917 0.407905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1978678 0.8998617 0.6911791 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3041476234 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998325 0.050778 0.009169 -0.026151 Ang= 6.63 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.599765485 A.U. after 16 cycles NFock= 16 Conv=0.82D-08 -V/T= 2.0019 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 0.004615851 -0.000597390 -0.003363114 2 1 0.000124888 0.000523416 -0.000295077 3 6 -0.002616594 -0.000462581 -0.003873674 4 1 0.000157134 -0.000875732 0.000693877 5 6 -0.007678165 0.001989983 0.003402032 6 1 0.000510803 -0.000986240 0.002000208 7 6 0.006763369 -0.004053790 -0.001834895 8 1 0.001500691 0.000297581 0.000347900 9 6 -0.001413387 -0.002317475 0.009648365 10 1 -0.000570183 -0.000740426 -0.000807583 11 6 0.005688922 -0.011422783 -0.004886533 12 1 0.000594758 0.002455544 -0.000805461 13 6 -0.000080791 0.002979462 -0.002743559 14 1 -0.001565888 0.002053482 -0.000565839 15 1 -0.000033392 0.000564266 0.001188951 16 6 -0.003798471 0.009575283 0.006055329 17 1 -0.001358751 0.001314384 -0.000312382 18 1 0.001546978 -0.000117569 0.005289135 19 6 -0.018136214 0.003619800 0.015790563 20 6 0.016432622 -0.004046489 -0.004603027 21 8 0.016193437 -0.002988104 -0.011167008 22 8 -0.020211802 0.001952542 -0.004428215 23 8 0.003334186 0.001282837 -0.004729993 ------------------------------------------------------------------- Cartesian Forces: Max 0.020211802 RMS 0.005975815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020510475 RMS 0.003565031 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12906 0.00026 0.00687 0.01074 0.01501 Eigenvalues --- 0.01616 0.01945 0.02103 0.02253 0.02968 Eigenvalues --- 0.03444 0.03714 0.03996 0.04085 0.04483 Eigenvalues --- 0.04599 0.04857 0.05155 0.05542 0.05843 Eigenvalues --- 0.07085 0.07198 0.07955 0.08659 0.08777 Eigenvalues --- 0.09224 0.10403 0.10735 0.13020 0.13514 Eigenvalues --- 0.13957 0.14780 0.15866 0.16703 0.20428 Eigenvalues --- 0.21407 0.22322 0.22798 0.25129 0.25972 Eigenvalues --- 0.28387 0.29265 0.32647 0.33128 0.34089 Eigenvalues --- 0.37893 0.38055 0.38682 0.39792 0.39928 Eigenvalues --- 0.40092 0.40389 0.40563 0.40708 0.40776 Eigenvalues --- 0.43734 0.45720 0.49560 0.55419 0.64849 Eigenvalues --- 0.71618 0.80592 0.86499 Eigenvectors required to have negative eigenvalues: R8 R7 D8 D42 R2 1 -0.66007 0.19032 -0.17115 0.17095 -0.16567 D49 D9 D19 D38 D41 1 -0.16153 0.15999 -0.15752 0.13878 0.13619 RFO step: Lambda0=2.743253683D-05 Lambda=-5.72822567D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04428777 RMS(Int)= 0.00093535 Iteration 2 RMS(Cart)= 0.00119018 RMS(Int)= 0.00019189 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00019189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02814 0.00002 0.00000 -0.00017 -0.00017 2.02797 R2 2.63392 0.00203 0.00000 0.00796 0.00804 2.64196 R3 2.60180 -0.00727 0.00000 -0.01420 -0.01412 2.58769 R4 2.02761 0.00020 0.00000 0.00038 0.00038 2.02800 R5 2.59845 -0.00050 0.00000 -0.00638 -0.00639 2.59206 R6 2.00896 0.00064 0.00000 0.00138 0.00138 2.01034 R7 2.58116 0.00716 0.00000 0.01655 0.01656 2.59771 R8 4.28533 -0.00138 0.00000 0.00317 0.00317 4.28850 R9 2.76777 0.00956 0.00000 0.04009 0.04008 2.80786 R10 2.00659 0.00131 0.00000 0.00344 0.00344 2.01002 R11 2.81748 -0.00111 0.00000 -0.00781 -0.00779 2.80968 R12 2.03057 -0.00070 0.00000 -0.00186 -0.00186 2.02871 R13 2.87606 -0.00155 0.00000 -0.00928 -0.00935 2.86670 R14 2.03036 -0.00037 0.00000 -0.00070 -0.00070 2.02966 R15 2.93292 -0.01617 0.00000 -0.06671 -0.06671 2.86622 R16 2.04374 -0.00015 0.00000 -0.00309 -0.00309 2.04066 R17 2.05021 -0.00004 0.00000 -0.00002 -0.00002 2.05019 R18 2.93799 -0.00074 0.00000 -0.00097 -0.00103 2.93697 R19 2.03112 0.00103 0.00000 0.00397 0.00397 2.03510 R20 2.04886 -0.00041 0.00000 0.00034 0.00034 2.04920 R21 2.23174 0.01962 0.00000 0.02098 0.02098 2.25272 R22 2.63391 0.00112 0.00000 0.00230 0.00230 2.63622 R23 2.23179 0.02051 0.00000 0.01969 0.01969 2.25147 R24 2.64834 0.00229 0.00000 -0.00357 -0.00360 2.64474 A1 2.08419 0.00163 0.00000 0.00098 0.00110 2.08529 A2 2.10167 0.00047 0.00000 -0.00108 -0.00103 2.10064 A3 2.07333 -0.00236 0.00000 -0.00080 -0.00096 2.07237 A4 2.08821 -0.00208 0.00000 -0.00765 -0.00756 2.08065 A5 2.07640 0.00251 0.00000 0.00305 0.00278 2.07918 A6 2.08477 -0.00022 0.00000 0.00794 0.00805 2.09282 A7 2.21236 0.00152 0.00000 -0.01759 -0.01795 2.19441 A8 1.63971 -0.00040 0.00000 -0.02786 -0.02869 1.61101 A9 2.07280 0.00077 0.00000 0.02839 0.02868 2.10148 A10 1.86051 -0.00470 0.00000 -0.00913 -0.00928 1.85124 A11 1.89938 -0.00209 0.00000 -0.01174 -0.01169 1.88770 A12 1.62085 0.00534 0.00000 0.05169 0.05166 1.67251 A13 2.20490 0.00155 0.00000 0.00449 0.00436 2.20926 A14 1.88133 -0.00076 0.00000 -0.00026 -0.00034 1.88098 A15 2.09622 -0.00094 0.00000 -0.01292 -0.01287 2.08335 A16 2.08659 0.00156 0.00000 0.01179 0.01179 2.09838 A17 2.05202 -0.00086 0.00000 0.01315 0.01248 2.06450 A18 2.04162 -0.00017 0.00000 -0.00981 -0.00976 2.03186 A19 1.60511 0.00518 0.00000 0.01559 0.01564 1.62075 A20 2.09354 -0.00128 0.00000 0.00055 0.00062 2.09416 A21 2.10020 -0.00017 0.00000 0.00356 0.00347 2.10368 A22 1.75413 0.00095 0.00000 -0.01070 -0.01073 1.74340 A23 1.72544 -0.00762 0.00000 -0.02597 -0.02603 1.69941 A24 2.01184 0.00196 0.00000 0.00435 0.00415 2.01599 A25 1.93926 0.00078 0.00000 0.00563 0.00595 1.94521 A26 1.85517 -0.00227 0.00000 -0.01125 -0.01117 1.84400 A27 1.95539 0.00167 0.00000 0.00484 0.00413 1.95952 A28 1.85657 0.00133 0.00000 0.01035 0.01029 1.86686 A29 1.94553 -0.00121 0.00000 0.00014 0.00021 1.94574 A30 1.90670 -0.00040 0.00000 -0.01039 -0.01013 1.89656 A31 1.94790 0.00094 0.00000 0.01650 0.01589 1.96379 A32 1.94615 -0.00188 0.00000 -0.00831 -0.00845 1.93770 A33 1.88278 -0.00063 0.00000 -0.01504 -0.01477 1.86801 A34 1.92308 0.00106 0.00000 0.01302 0.01323 1.93631 A35 1.92600 -0.00124 0.00000 -0.02500 -0.02479 1.90121 A36 1.83423 0.00172 0.00000 0.01745 0.01744 1.85167 A37 2.27800 0.00142 0.00000 0.00660 0.00662 2.28462 A38 1.85139 0.00380 0.00000 0.01525 0.01521 1.86660 A39 2.15380 -0.00522 0.00000 -0.02185 -0.02183 2.13197 A40 2.30973 -0.00302 0.00000 -0.01881 -0.01885 2.29088 A41 1.85676 -0.00037 0.00000 0.00321 0.00306 1.85982 A42 2.11589 0.00342 0.00000 0.01645 0.01643 2.13231 A43 1.92676 -0.00039 0.00000 -0.00294 -0.00306 1.92370 D1 -0.01804 0.00052 0.00000 -0.00441 -0.00431 -0.02235 D2 2.84577 0.00133 0.00000 0.01028 0.01040 2.85617 D3 -2.92712 0.00169 0.00000 0.00006 0.00003 -2.92710 D4 -0.06331 0.00250 0.00000 0.01476 0.01473 -0.04858 D5 0.06902 0.00098 0.00000 0.00301 0.00298 0.07200 D6 2.72489 0.00206 0.00000 0.03355 0.03383 2.75872 D7 2.97571 -0.00005 0.00000 -0.00123 -0.00110 2.97461 D8 -0.65160 0.00102 0.00000 0.02931 0.02974 -0.62186 D9 -1.17122 0.00421 0.00000 0.00778 0.00769 -1.16353 D10 -2.97441 0.00021 0.00000 0.01082 0.01070 -2.96371 D11 0.59956 -0.00159 0.00000 -0.01261 -0.01275 0.58681 D12 1.69315 0.00472 0.00000 0.01993 0.01997 1.71313 D13 -0.11004 0.00071 0.00000 0.02297 0.02298 -0.08706 D14 -2.81926 -0.00109 0.00000 -0.00046 -0.00047 -2.81972 D15 -0.04422 -0.00100 0.00000 -0.02441 -0.02450 -0.06872 D16 -2.71214 -0.00027 0.00000 -0.00148 -0.00156 -2.71370 D17 -1.93270 0.00285 0.00000 0.03161 0.03145 -1.90125 D18 1.68257 0.00358 0.00000 0.05455 0.05439 1.73697 D19 2.62225 -0.00051 0.00000 -0.01825 -0.01825 2.60400 D20 -0.04567 0.00022 0.00000 0.00469 0.00470 -0.04097 D21 -1.12128 0.00104 0.00000 0.00951 0.00913 -1.11215 D22 0.98986 0.00110 0.00000 0.01214 0.01176 1.00162 D23 3.04803 0.00120 0.00000 0.00619 0.00612 3.05415 D24 1.15255 0.00092 0.00000 -0.02546 -0.02541 1.12713 D25 -3.01950 0.00098 0.00000 -0.02283 -0.02278 -3.04228 D26 -0.96133 0.00107 0.00000 -0.02877 -0.02843 -0.98976 D27 3.08315 -0.00026 0.00000 -0.02194 -0.02191 3.06124 D28 -1.08889 -0.00021 0.00000 -0.01931 -0.01928 -1.10817 D29 0.96928 -0.00011 0.00000 -0.02526 -0.02492 0.94436 D30 -0.36691 0.00055 0.00000 -0.00197 -0.00242 -0.36934 D31 2.81872 -0.00025 0.00000 -0.02592 -0.02628 2.79244 D32 -3.07719 -0.00022 0.00000 0.00573 0.00557 -3.07162 D33 0.10845 -0.00103 0.00000 -0.01822 -0.01829 0.09016 D34 1.31022 0.00315 0.00000 -0.00200 -0.00181 1.30842 D35 -1.78733 0.00235 0.00000 -0.02595 -0.02567 -1.81299 D36 3.10683 0.00069 0.00000 0.01445 0.01447 3.12130 D37 -0.03384 0.00065 0.00000 0.01115 0.01115 -0.02269 D38 0.40396 0.00057 0.00000 0.03039 0.03026 0.43422 D39 -2.73671 0.00053 0.00000 0.02708 0.02693 -2.70978 D40 2.98035 -0.00155 0.00000 -0.06157 -0.06143 2.91892 D41 -1.29011 -0.00086 0.00000 -0.05281 -0.05259 -1.34270 D42 0.79138 -0.00182 0.00000 -0.06978 -0.06955 0.72184 D43 -0.63438 -0.00001 0.00000 -0.02597 -0.02600 -0.66038 D44 1.37834 0.00068 0.00000 -0.01721 -0.01716 1.36118 D45 -2.82336 -0.00028 0.00000 -0.03418 -0.03411 -2.85747 D46 -0.38793 0.00014 0.00000 -0.02971 -0.02966 -0.41759 D47 -2.54703 -0.00055 0.00000 -0.05273 -0.05254 -2.59957 D48 1.73062 -0.00124 0.00000 -0.06045 -0.06040 1.67022 D49 1.31469 0.00157 0.00000 -0.02631 -0.02635 1.28834 D50 -0.84441 0.00087 0.00000 -0.04933 -0.04923 -0.89364 D51 -2.84994 0.00019 0.00000 -0.05705 -0.05709 -2.90703 D52 -3.11638 -0.00084 0.00000 -0.05121 -0.05129 3.11552 D53 1.00770 -0.00154 0.00000 -0.07422 -0.07416 0.93354 D54 -0.99782 -0.00222 0.00000 -0.08194 -0.08203 -1.07985 D55 -0.26688 0.00213 0.00000 0.06422 0.06434 -0.20253 D56 1.90522 0.00115 0.00000 0.07485 0.07499 1.98021 D57 -2.36016 0.00314 0.00000 0.08910 0.08920 -2.27096 D58 -2.45240 0.00075 0.00000 0.05295 0.05307 -2.39933 D59 -0.28031 -0.00023 0.00000 0.06358 0.06372 -0.21659 D60 1.73750 0.00176 0.00000 0.07783 0.07792 1.81543 D61 1.78405 0.00008 0.00000 0.04661 0.04663 1.83067 D62 -2.32705 -0.00089 0.00000 0.05725 0.05727 -2.26977 D63 -0.30924 0.00110 0.00000 0.07149 0.07148 -0.23776 D64 0.10433 -0.00113 0.00000 -0.02238 -0.02254 0.08179 D65 -3.03642 -0.00117 0.00000 -0.02541 -0.02553 -3.06195 D66 -0.13181 0.00148 0.00000 0.02590 0.02591 -0.10590 D67 3.04785 0.00097 0.00000 0.00624 0.00577 3.05362 Item Value Threshold Converged? Maximum Force 0.020510 0.000450 NO RMS Force 0.003565 0.000300 NO Maximum Displacement 0.198805 0.001800 NO RMS Displacement 0.044328 0.001200 NO Predicted change in Energy=-3.189230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.886883 1.133689 1.289857 2 1 0 -1.414865 1.539612 2.163979 3 6 0 -3.280249 1.027494 1.246943 4 1 0 -3.855471 1.335194 2.099076 5 6 0 -3.299875 2.889022 -0.721993 6 1 0 -3.875894 3.380614 0.025182 7 6 0 -1.927538 2.880247 -0.801219 8 1 0 -1.252705 3.405756 -0.168913 9 6 0 -1.179129 0.985023 0.127065 10 1 0 -0.130114 1.211631 0.100112 11 6 0 -3.898338 0.835959 0.037507 12 1 0 -4.966772 0.915617 -0.037890 13 6 0 -1.679682 -0.016903 -0.896099 14 1 0 -1.183487 0.108299 -1.847011 15 1 0 -1.393372 -0.991726 -0.515588 16 6 0 -3.225599 0.022047 -1.051283 17 1 0 -3.505531 0.377885 -2.028415 18 1 0 -3.612183 -0.988381 -0.977210 19 6 0 -1.556413 2.634844 -2.219909 20 6 0 -3.843973 2.707334 -2.092652 21 8 0 -0.489309 2.565654 -2.746762 22 8 0 -4.963163 2.715179 -2.501132 23 8 0 -2.746656 2.476260 -2.930029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073156 0.000000 3 C 1.398065 2.140765 0.000000 4 H 2.137937 2.450011 1.073169 0.000000 5 C 3.020808 3.701757 2.709682 3.268256 0.000000 6 H 3.256414 3.744383 2.717474 2.912936 1.063827 7 C 2.724833 3.294319 3.075303 3.809964 1.374651 8 H 2.773531 2.991851 3.430993 4.025591 2.182617 9 C 1.369344 2.124185 2.381310 3.342791 2.973832 10 H 2.123159 2.453101 3.357451 4.229587 3.679250 11 C 2.388090 3.344345 1.371661 2.121590 2.269376 12 H 3.360979 4.225357 2.123128 2.444926 2.672241 13 C 2.478950 3.443391 2.871447 3.941230 3.331627 14 H 3.374334 4.265001 3.848880 4.921013 3.671129 15 H 2.832062 3.686220 3.277814 4.279364 4.328691 16 C 2.916993 3.989946 2.509134 3.470715 2.886780 17 H 3.768579 4.826662 3.346747 4.251481 2.838106 18 H 3.552384 4.591952 3.020064 3.862866 3.898324 19 C 3.831597 4.520846 4.192165 5.062449 2.312579 20 C 4.212829 5.038159 3.780548 4.410611 1.485854 21 O 4.505333 5.101450 5.109301 6.027207 3.479014 22 O 5.131881 5.977929 4.441683 4.928819 2.441738 23 O 4.511003 5.347887 4.453172 5.274790 2.313407 6 7 8 9 10 6 H 0.000000 7 C 2.174718 0.000000 8 H 2.630480 1.063659 0.000000 9 C 3.608570 2.239129 2.439869 0.000000 10 H 4.329084 2.612931 2.479268 1.073550 0.000000 11 C 2.544784 2.960849 3.694027 2.724764 3.787421 12 H 2.696331 3.698566 4.473506 3.791869 4.847673 13 C 4.149123 2.909280 3.525011 1.516995 2.214247 14 H 4.632731 3.054666 3.700544 2.160009 2.473504 15 H 5.056946 3.919068 4.413368 2.089603 2.613368 16 C 3.586312 3.149096 4.015019 2.550268 3.510392 17 H 3.656612 3.202794 4.207253 3.229065 4.076666 18 H 4.490262 4.223184 5.052615 3.321671 4.257403 19 C 3.313095 1.486821 2.212042 2.893534 3.072843 20 C 2.222509 2.317417 3.302005 3.872324 4.564876 21 O 4.451605 2.439796 2.816709 3.351585 3.172868 22 O 2.829703 3.483098 4.436625 4.921359 5.690825 23 O 3.290335 2.316461 3.274083 3.745231 4.198492 11 12 13 14 15 11 C 0.000000 12 H 1.074050 0.000000 13 C 2.553708 3.522936 0.000000 14 H 3.383978 4.270588 1.079870 0.000000 15 H 3.149793 4.078644 1.084915 1.739768 0.000000 16 C 1.516738 2.203887 1.554175 2.193363 2.161425 17 H 2.152246 2.527167 2.184428 2.344669 2.936953 18 H 2.107072 2.518421 2.164465 2.803181 2.266324 19 C 3.717059 4.398579 2.966384 2.581000 4.010400 20 C 2.835944 2.948386 3.679316 3.727399 4.709100 21 O 4.729215 5.487102 3.392866 2.707403 4.295395 22 O 3.333168 3.050574 4.563075 4.637849 5.516061 23 O 3.580954 3.965980 3.389863 3.037049 4.437097 16 17 18 19 20 16 C 0.000000 17 H 1.076926 0.000000 18 H 1.084389 1.727162 0.000000 19 C 3.313394 2.988244 4.347212 0.000000 20 C 2.945777 2.354783 3.867331 2.292243 0.000000 21 O 4.102666 3.794727 5.051220 1.192087 3.420775 22 O 3.517691 2.794834 4.226564 3.419281 1.191429 23 O 3.127657 2.406653 4.070182 1.395026 1.399535 21 22 23 21 O 0.000000 22 O 4.483086 0.000000 23 O 2.266538 2.270228 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356276 0.388238 -0.759688 2 1 0 -2.933164 0.734474 -1.595741 3 6 0 -2.207186 -0.985715 -0.548468 4 1 0 -2.690376 -1.673646 -1.215528 5 6 0 0.433543 -0.720704 -1.095001 6 1 0 0.135866 -1.393905 -1.863061 7 6 0 0.328799 0.649105 -1.143141 8 1 0 -0.006355 1.230618 -1.968299 9 6 0 -1.544128 1.251699 -0.074158 10 1 0 -1.529034 2.295040 -0.326586 11 6 0 -1.217523 -1.428563 0.291716 12 1 0 -0.982316 -2.475464 0.339234 13 6 0 -1.153785 0.895642 1.347858 14 1 0 -0.349083 1.521029 1.704877 15 1 0 -2.023717 1.121551 1.955497 16 6 0 -0.815103 -0.612964 1.505533 17 1 0 0.227847 -0.751346 1.735476 18 1 0 -1.364751 -1.010368 2.351616 19 6 0 1.345615 1.214822 -0.217568 20 6 0 1.554853 -1.067603 -0.183910 21 8 0 1.621982 2.345058 0.041775 22 8 0 2.038027 -2.118264 0.102723 23 8 0 2.002771 0.135490 0.373437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2082217 0.8892511 0.6790104 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.7968938339 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.006625 -0.005194 0.005870 Ang= -1.18 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602579003 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001522769 -0.000163301 0.001126424 2 1 -0.000203799 -0.000065042 0.000131950 3 6 0.001143866 0.000759669 0.000584529 4 1 -0.000341691 -0.000600945 0.000000152 5 6 0.000387731 -0.000491571 -0.002161473 6 1 -0.001311075 -0.000314829 -0.001637181 7 6 0.000477824 -0.000494813 -0.001072929 8 1 -0.000463409 0.000714905 -0.000522322 9 6 0.000983741 -0.000218982 -0.000710622 10 1 0.000215736 -0.000411005 0.000400032 11 6 0.000505082 0.000165649 0.001445369 12 1 0.000050125 0.001770686 -0.000044697 13 6 -0.000007774 -0.000354387 -0.000004402 14 1 0.000039710 0.000959930 -0.000067350 15 1 0.000392761 -0.000358362 -0.000902847 16 6 -0.000484620 -0.000189230 -0.002488431 17 1 -0.000176723 -0.001697972 -0.000724463 18 1 0.000394863 -0.000172374 0.001024067 19 6 0.001292073 0.001322439 0.000329221 20 6 0.000038262 0.000809153 0.001730843 21 8 -0.001496242 -0.000799923 0.001032827 22 8 0.001657531 0.000243747 0.000563815 23 8 -0.001571203 -0.000413442 0.001967487 ------------------------------------------------------------------- Cartesian Forces: Max 0.002488431 RMS 0.000932680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003605932 RMS 0.000685509 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12419 -0.00453 0.00614 0.01124 0.01360 Eigenvalues --- 0.01680 0.02056 0.02107 0.02360 0.02999 Eigenvalues --- 0.03442 0.03879 0.03973 0.04282 0.04463 Eigenvalues --- 0.04602 0.04943 0.05141 0.05540 0.05898 Eigenvalues --- 0.07086 0.07176 0.08029 0.08703 0.08722 Eigenvalues --- 0.09241 0.10423 0.10709 0.12987 0.13533 Eigenvalues --- 0.14084 0.14951 0.16242 0.16918 0.20600 Eigenvalues --- 0.21364 0.22420 0.22805 0.25514 0.25978 Eigenvalues --- 0.28469 0.29339 0.32860 0.33212 0.34130 Eigenvalues --- 0.37899 0.38071 0.38678 0.39792 0.39928 Eigenvalues --- 0.40091 0.40389 0.40566 0.40709 0.40777 Eigenvalues --- 0.43734 0.45882 0.49692 0.55481 0.64922 Eigenvalues --- 0.71624 0.80610 0.87103 Eigenvectors required to have negative eigenvalues: R8 R7 D8 D42 R2 1 -0.65884 0.19108 -0.17541 0.17111 -0.16852 D19 D49 D9 D38 R3 1 -0.16274 -0.15535 0.15265 0.14552 0.13771 RFO step: Lambda0=1.708298837D-06 Lambda=-5.69549756D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08518059 RMS(Int)= 0.00317373 Iteration 2 RMS(Cart)= 0.00423382 RMS(Int)= 0.00056197 Iteration 3 RMS(Cart)= 0.00000769 RMS(Int)= 0.00056194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02797 -0.00001 0.00000 -0.00002 -0.00002 2.02795 R2 2.64196 -0.00081 0.00000 -0.00087 -0.00022 2.64174 R3 2.58769 0.00167 0.00000 0.00720 0.00743 2.59512 R4 2.02800 0.00001 0.00000 -0.00013 -0.00013 2.02786 R5 2.59206 0.00041 0.00000 -0.00574 -0.00534 2.58673 R6 2.01034 -0.00059 0.00000 -0.00371 -0.00371 2.00664 R7 2.59771 -0.00045 0.00000 -0.00706 -0.00705 2.59067 R8 4.28850 0.00018 0.00000 -0.02604 -0.02604 4.26246 R9 2.80786 -0.00361 0.00000 -0.04376 -0.04378 2.76408 R10 2.01002 -0.00025 0.00000 -0.00097 -0.00097 2.00905 R11 2.80968 -0.00204 0.00000 -0.01238 -0.01236 2.79732 R12 2.02871 0.00011 0.00000 0.00133 0.00133 2.03005 R13 2.86670 0.00064 0.00000 0.00792 0.00773 2.87444 R14 2.02966 0.00008 0.00000 -0.00033 -0.00033 2.02933 R15 2.86622 0.00278 0.00000 0.03200 0.03169 2.89791 R16 2.04066 0.00019 0.00000 -0.00074 -0.00074 2.03992 R17 2.05019 0.00011 0.00000 0.00008 0.00008 2.05027 R18 2.93697 0.00065 0.00000 0.01240 0.01174 2.94870 R19 2.03510 0.00014 0.00000 0.00299 0.00299 2.03809 R20 2.04920 0.00009 0.00000 0.00069 0.00069 2.04989 R21 2.25272 -0.00175 0.00000 -0.00659 -0.00659 2.24613 R22 2.63622 -0.00009 0.00000 0.00009 0.00009 2.63631 R23 2.25147 -0.00175 0.00000 -0.00311 -0.00311 2.24837 R24 2.64474 -0.00182 0.00000 -0.01515 -0.01517 2.62957 A1 2.08529 -0.00030 0.00000 -0.00534 -0.00491 2.08038 A2 2.10064 0.00020 0.00000 -0.00429 -0.00391 2.09673 A3 2.07237 0.00010 0.00000 0.00609 0.00518 2.07755 A4 2.08065 0.00026 0.00000 0.01155 0.01180 2.09245 A5 2.07918 0.00029 0.00000 -0.00081 -0.00165 2.07753 A6 2.09282 -0.00044 0.00000 -0.00286 -0.00273 2.09009 A7 2.19441 0.00034 0.00000 0.02500 0.02508 2.21950 A8 1.61101 0.00049 0.00000 -0.02073 -0.02090 1.59011 A9 2.10148 -0.00106 0.00000 -0.03444 -0.03444 2.06704 A10 1.85124 0.00019 0.00000 0.01483 0.01472 1.86596 A11 1.88770 0.00069 0.00000 0.00890 0.00885 1.89655 A12 1.67251 -0.00085 0.00000 0.00502 0.00480 1.67731 A13 2.20926 -0.00003 0.00000 -0.00021 -0.00022 2.20904 A14 1.88098 -0.00026 0.00000 -0.00255 -0.00252 1.87846 A15 2.08335 0.00028 0.00000 0.00894 0.00885 2.09220 A16 2.09838 -0.00007 0.00000 -0.00718 -0.00647 2.09191 A17 2.06450 0.00007 0.00000 0.01971 0.01821 2.08271 A18 2.03186 -0.00003 0.00000 -0.00570 -0.00501 2.02685 A19 1.62075 0.00103 0.00000 0.03437 0.03474 1.65549 A20 2.09416 -0.00021 0.00000 -0.00009 0.00075 2.09492 A21 2.10368 -0.00005 0.00000 -0.00942 -0.01106 2.09262 A22 1.74340 -0.00118 0.00000 -0.05490 -0.05498 1.68841 A23 1.69941 0.00014 0.00000 0.02217 0.02222 1.72163 A24 2.01599 0.00024 0.00000 0.00815 0.00889 2.02487 A25 1.94521 -0.00004 0.00000 -0.00293 -0.00205 1.94316 A26 1.84400 -0.00017 0.00000 0.00107 0.00214 1.84614 A27 1.95952 0.00021 0.00000 0.01015 0.00701 1.96653 A28 1.86686 -0.00004 0.00000 -0.00744 -0.00785 1.85902 A29 1.94574 0.00011 0.00000 0.00085 0.00200 1.94775 A30 1.89656 -0.00010 0.00000 -0.00265 -0.00214 1.89442 A31 1.96379 -0.00050 0.00000 -0.00093 -0.00431 1.95948 A32 1.93770 0.00056 0.00000 0.01548 0.01672 1.95442 A33 1.86801 0.00023 0.00000 -0.01620 -0.01556 1.85246 A34 1.93631 0.00017 0.00000 0.00596 0.00687 1.94318 A35 1.90121 -0.00025 0.00000 -0.00989 -0.00910 1.89211 A36 1.85167 -0.00021 0.00000 0.00443 0.00405 1.85572 A37 2.28462 0.00023 0.00000 0.00733 0.00710 2.29171 A38 1.86660 -0.00071 0.00000 -0.01031 -0.01047 1.85613 A39 2.13197 0.00047 0.00000 0.00291 0.00268 2.13465 A40 2.29088 0.00006 0.00000 0.00260 0.00260 2.29347 A41 1.85982 -0.00015 0.00000 0.00095 0.00093 1.86075 A42 2.13231 0.00008 0.00000 -0.00369 -0.00369 2.12862 A43 1.92370 0.00037 0.00000 0.00253 0.00252 1.92622 D1 -0.02235 -0.00017 0.00000 -0.01280 -0.01294 -0.03529 D2 2.85617 0.00022 0.00000 0.02000 0.02028 2.87645 D3 -2.92710 -0.00021 0.00000 0.00434 0.00408 -2.92302 D4 -0.04858 0.00018 0.00000 0.03715 0.03730 -0.01127 D5 0.07200 0.00000 0.00000 0.00743 0.00741 0.07941 D6 2.75872 -0.00009 0.00000 0.02264 0.02289 2.78161 D7 2.97461 -0.00003 0.00000 -0.01001 -0.00990 2.96471 D8 -0.62186 -0.00012 0.00000 0.00520 0.00559 -0.61627 D9 -1.16353 -0.00080 0.00000 -0.02601 -0.02614 -1.18967 D10 -2.96371 0.00000 0.00000 0.01743 0.01708 -2.94664 D11 0.58681 -0.00002 0.00000 0.01939 0.01898 0.60579 D12 1.71313 -0.00030 0.00000 0.00924 0.00927 1.72239 D13 -0.08706 0.00050 0.00000 0.05269 0.05248 -0.03458 D14 -2.81972 0.00048 0.00000 0.05465 0.05438 -2.76534 D15 -0.06872 0.00012 0.00000 0.04260 0.04265 -0.02608 D16 -2.71370 0.00004 0.00000 0.02711 0.02717 -2.68652 D17 -1.90125 -0.00086 0.00000 0.04563 0.04565 -1.85559 D18 1.73697 -0.00093 0.00000 0.03015 0.03018 1.76715 D19 2.60400 -0.00023 0.00000 0.03095 0.03100 2.63500 D20 -0.04097 -0.00031 0.00000 0.01547 0.01553 -0.02544 D21 -1.11215 -0.00074 0.00000 -0.11452 -0.11454 -1.22669 D22 1.00162 -0.00091 0.00000 -0.11556 -0.11561 0.88602 D23 3.05415 -0.00090 0.00000 -0.11422 -0.11402 2.94013 D24 1.12713 -0.00013 0.00000 -0.09173 -0.09185 1.03529 D25 -3.04228 -0.00030 0.00000 -0.09276 -0.09291 -3.13519 D26 -0.98976 -0.00029 0.00000 -0.09143 -0.09132 -1.08108 D27 3.06124 0.00035 0.00000 -0.07728 -0.07734 2.98391 D28 -1.10817 0.00018 0.00000 -0.07832 -0.07840 -1.18657 D29 0.94436 0.00020 0.00000 -0.07698 -0.07681 0.86754 D30 -0.36934 0.00018 0.00000 -0.00702 -0.00707 -0.37641 D31 2.79244 0.00053 0.00000 0.00097 0.00095 2.79339 D32 -3.07162 0.00010 0.00000 -0.01416 -0.01419 -3.08580 D33 0.09016 0.00045 0.00000 -0.00617 -0.00617 0.08399 D34 1.30842 0.00007 0.00000 -0.03400 -0.03397 1.27445 D35 -1.81299 0.00042 0.00000 -0.02600 -0.02595 -1.83894 D36 3.12130 0.00065 0.00000 0.01859 0.01869 3.14000 D37 -0.02269 0.00006 0.00000 -0.01942 -0.01928 -0.04197 D38 0.43422 0.00067 0.00000 0.00716 0.00719 0.44141 D39 -2.70978 0.00008 0.00000 -0.03085 -0.03078 -2.74056 D40 2.91892 -0.00012 0.00000 -0.10405 -0.10469 2.81423 D41 -1.34270 -0.00028 0.00000 -0.11372 -0.11380 -1.45649 D42 0.72184 -0.00040 0.00000 -0.11080 -0.11125 0.61059 D43 -0.66038 -0.00022 0.00000 -0.09012 -0.09044 -0.75082 D44 1.36118 -0.00038 0.00000 -0.09980 -0.09954 1.26164 D45 -2.85747 -0.00050 0.00000 -0.09687 -0.09700 -2.95446 D46 -0.41759 -0.00033 0.00000 -0.11986 -0.11987 -0.53746 D47 -2.59957 -0.00061 0.00000 -0.13903 -0.13883 -2.73841 D48 1.67022 -0.00078 0.00000 -0.14314 -0.14332 1.52690 D49 1.28834 0.00096 0.00000 -0.06770 -0.06782 1.22052 D50 -0.89364 0.00068 0.00000 -0.08687 -0.08679 -0.98043 D51 -2.90703 0.00050 0.00000 -0.09098 -0.09128 -2.99831 D52 3.11552 -0.00025 0.00000 -0.11636 -0.11645 2.99907 D53 0.93354 -0.00053 0.00000 -0.13554 -0.13542 0.79812 D54 -1.07985 -0.00071 0.00000 -0.13965 -0.13990 -1.21976 D55 -0.20253 0.00050 0.00000 0.15352 0.15322 -0.04931 D56 1.98021 0.00099 0.00000 0.17789 0.17751 2.15772 D57 -2.27096 0.00068 0.00000 0.18077 0.18088 -2.09008 D58 -2.39933 0.00030 0.00000 0.14882 0.14885 -2.25048 D59 -0.21659 0.00080 0.00000 0.17319 0.17313 -0.04346 D60 1.81543 0.00049 0.00000 0.17607 0.17650 1.99193 D61 1.83067 0.00035 0.00000 0.15908 0.15860 1.98927 D62 -2.26977 0.00084 0.00000 0.18345 0.18289 -2.08689 D63 -0.23776 0.00053 0.00000 0.18633 0.18625 -0.05150 D64 0.08179 0.00023 0.00000 0.01525 0.01523 0.09701 D65 -3.06195 -0.00030 0.00000 -0.01867 -0.01851 -3.08046 D66 -0.10590 -0.00042 0.00000 -0.00646 -0.00649 -0.11239 D67 3.05362 -0.00011 0.00000 0.00056 0.00051 3.05413 Item Value Threshold Converged? Maximum Force 0.003606 0.000450 NO RMS Force 0.000686 0.000300 NO Maximum Displacement 0.320824 0.001800 NO RMS Displacement 0.085157 0.001200 NO Predicted change in Energy=-3.353288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866311 1.095065 1.285223 2 1 0 -1.368451 1.469159 2.159193 3 6 0 -3.263385 1.051172 1.262511 4 1 0 -3.822158 1.359047 2.125371 5 6 0 -3.314479 2.895190 -0.757579 6 1 0 -3.963654 3.385929 -0.075446 7 6 0 -1.944220 2.935401 -0.771774 8 1 0 -1.319807 3.485754 -0.110340 9 6 0 -1.175698 0.950820 0.107029 10 1 0 -0.119199 1.143355 0.079373 11 6 0 -3.903251 0.879043 0.064738 12 1 0 -4.965593 1.020951 -0.002312 13 6 0 -1.713705 0.011791 -0.961839 14 1 0 -1.283239 0.228479 -1.927770 15 1 0 -1.368044 -0.978771 -0.685361 16 6 0 -3.272974 -0.004647 -1.018539 17 1 0 -3.632472 0.246361 -2.003901 18 1 0 -3.612425 -1.015300 -0.818418 19 6 0 -1.502624 2.680154 -2.161403 20 6 0 -3.789779 2.652501 -2.119433 21 8 0 -0.416842 2.622670 -2.641547 22 8 0 -4.889213 2.593341 -2.570360 23 8 0 -2.659679 2.442883 -2.903802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073143 0.000000 3 C 1.397948 2.137645 0.000000 4 H 2.144965 2.456409 1.073099 0.000000 5 C 3.083940 3.785255 2.735650 3.305885 0.000000 6 H 3.390919 3.924628 2.780574 2.995307 1.061866 7 C 2.761185 3.327453 3.070640 3.795390 1.370922 8 H 2.821641 3.036413 3.404321 3.972788 2.178624 9 C 1.373278 2.125372 2.388230 3.353222 3.017036 10 H 2.123395 2.447944 3.360687 4.236099 3.738881 11 C 2.384402 3.340687 1.368838 2.117354 2.255595 12 H 3.356902 4.220477 2.120896 2.439013 2.609479 13 C 2.499211 3.461786 2.903369 3.973857 3.304269 14 H 3.378500 4.271981 3.843917 4.914493 3.550582 15 H 2.903836 3.752846 3.392225 4.403213 4.336058 16 C 2.914685 3.987141 2.513570 3.470653 2.911852 17 H 3.828571 4.894117 3.384286 4.280763 2.944611 18 H 3.453673 4.480416 2.953371 3.787796 3.922296 19 C 3.811037 4.489106 4.180556 5.049950 2.302125 20 C 4.209159 5.056657 3.778742 4.437615 1.462687 21 O 4.455790 5.028246 5.080756 5.993032 3.466973 22 O 5.123308 6.002352 4.439876 4.971114 2.420139 23 O 4.471462 5.315010 4.433901 5.274337 2.289020 6 7 8 9 10 6 H 0.000000 7 C 2.183109 0.000000 8 H 2.645962 1.063144 0.000000 9 C 3.706178 2.302495 2.548315 0.000000 10 H 4.453419 2.695660 2.638993 1.074256 0.000000 11 C 2.511528 2.960771 3.674205 2.728825 3.793301 12 H 2.569504 3.658673 4.402122 3.792120 4.848628 13 C 4.151237 2.938837 3.598420 1.521087 2.215178 14 H 4.537094 3.016729 3.730178 2.161886 2.494115 15 H 5.114665 3.957296 4.501662 2.094803 2.578343 16 C 3.586428 3.235795 4.101535 2.564837 3.531235 17 H 3.699393 3.405770 4.407682 3.314819 4.181832 18 H 4.477296 4.288721 5.100682 3.264922 4.203386 19 C 3.302424 1.480280 2.211170 2.871108 3.049048 20 C 2.178539 2.302674 3.291129 3.832267 4.537117 21 O 4.443796 2.434490 2.822635 3.305393 3.111330 22 O 2.776589 3.467694 4.425919 4.863793 5.645935 23 O 3.254118 2.302173 3.268985 3.673358 4.128214 11 12 13 14 15 11 C 0.000000 12 H 1.073873 0.000000 13 C 2.569066 3.537495 0.000000 14 H 3.355263 4.230264 1.079480 0.000000 15 H 3.231315 4.172266 1.084958 1.734423 0.000000 16 C 1.533508 2.224753 1.560387 2.200022 2.165337 17 H 2.180109 2.526571 2.196038 2.350535 2.892599 18 H 2.110232 2.577481 2.163475 2.864046 2.248619 19 C 3.736672 4.405313 2.933202 2.472534 3.947727 20 C 2.815783 2.920051 3.552951 3.492186 4.594290 21 O 4.745447 5.497473 3.364516 2.644291 4.207354 22 O 3.294644 3.012161 4.397225 4.359879 5.358342 23 O 3.578309 3.969606 3.252122 2.784028 4.277560 16 17 18 19 20 16 C 0.000000 17 H 1.078509 0.000000 18 H 1.084755 1.731346 0.000000 19 C 3.412981 3.237964 4.462202 0.000000 20 C 2.922241 2.414043 3.895749 2.287707 0.000000 21 O 4.206477 4.048916 5.174010 1.188599 3.413239 22 O 3.430731 2.721872 4.209724 3.412296 1.189786 23 O 3.149723 2.565318 4.149167 1.395073 1.391510 21 22 23 21 O 0.000000 22 O 4.473034 0.000000 23 O 2.265264 2.259346 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347055 0.537100 -0.693624 2 1 0 -2.927569 0.979691 -1.480233 3 6 0 -2.244072 -0.855244 -0.622693 4 1 0 -2.769241 -1.467052 -1.330809 5 6 0 0.441578 -0.708134 -1.122111 6 1 0 0.172678 -1.391863 -1.888770 7 6 0 0.369940 0.660077 -1.170026 8 1 0 0.052533 1.249188 -1.996147 9 6 0 -1.478844 1.307876 0.039866 10 1 0 -1.434778 2.368421 -0.125450 11 6 0 -1.272186 -1.410213 0.165447 12 1 0 -1.059341 -2.460539 0.096780 13 6 0 -1.028146 0.824126 1.409743 14 1 0 -0.129386 1.329855 1.728719 15 1 0 -1.810791 1.121511 2.099788 16 6 0 -0.869514 -0.726683 1.477807 17 1 0 0.124230 -1.006150 1.790141 18 1 0 -1.545708 -1.107279 2.235833 19 6 0 1.377623 1.195041 -0.226830 20 6 0 1.502534 -1.088957 -0.190016 21 8 0 1.670579 2.311072 0.058506 22 8 0 1.937089 -2.153655 0.115220 23 8 0 1.969360 0.089369 0.384370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2015980 0.8983987 0.6863398 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8649556611 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999653 -0.019985 -0.000475 0.017128 Ang= -3.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602782473 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0019 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 0.002946694 0.002213450 -0.004951071 2 1 0.000405285 -0.000556912 0.000061088 3 6 -0.002085276 -0.002205510 -0.001382488 4 1 0.000902094 0.001361504 0.000066182 5 6 0.001865628 0.003057621 0.010203938 6 1 0.000880823 0.000443337 0.003036757 7 6 0.000307342 0.002904012 -0.000219709 8 1 0.000688509 -0.001981514 0.001419738 9 6 -0.002983887 -0.001318208 0.004577049 10 1 -0.000527175 0.000958919 -0.000692234 11 6 0.000237424 -0.004552069 -0.005116755 12 1 -0.000283168 -0.001447894 0.000024513 13 6 -0.000379901 0.001725148 0.000749660 14 1 0.000283004 0.000362662 0.000248316 15 1 0.000124177 0.000057451 -0.000377939 16 6 -0.000387548 0.003355512 0.004916417 17 1 -0.000735996 0.000596518 0.000745337 18 1 -0.000437701 0.000670135 0.000548793 19 6 -0.004250474 -0.002866142 0.002391377 20 6 0.000462473 -0.004281262 -0.008237837 21 8 0.004605695 0.001246771 -0.002673659 22 8 -0.004417326 0.000843842 -0.000611541 23 8 0.002779305 -0.000587371 -0.004725929 ------------------------------------------------------------------- Cartesian Forces: Max 0.010203938 RMS 0.002740795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011061098 RMS 0.001767977 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 25 26 28 30 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12987 0.00109 0.00688 0.01021 0.01306 Eigenvalues --- 0.01523 0.01760 0.02213 0.02303 0.03000 Eigenvalues --- 0.03485 0.03865 0.03931 0.04211 0.04418 Eigenvalues --- 0.04590 0.04936 0.05074 0.05532 0.05842 Eigenvalues --- 0.07071 0.07167 0.08035 0.08697 0.08758 Eigenvalues --- 0.09311 0.10451 0.10768 0.12945 0.13561 Eigenvalues --- 0.14199 0.15231 0.16835 0.17458 0.20592 Eigenvalues --- 0.21654 0.22578 0.22772 0.25870 0.26080 Eigenvalues --- 0.28238 0.29234 0.32708 0.33272 0.34205 Eigenvalues --- 0.37901 0.38081 0.38669 0.39793 0.39931 Eigenvalues --- 0.40092 0.40395 0.40570 0.40713 0.40778 Eigenvalues --- 0.43754 0.45921 0.49794 0.55968 0.64857 Eigenvalues --- 0.71395 0.80605 0.87198 Eigenvectors required to have negative eigenvalues: R8 R7 D8 D49 R2 1 0.65801 -0.19145 0.17572 0.16915 0.16753 D42 D9 D19 D16 R3 1 -0.16615 -0.15984 0.15198 -0.13595 -0.13322 RFO step: Lambda0=2.559580528D-05 Lambda=-1.95178257D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03675114 RMS(Int)= 0.00055108 Iteration 2 RMS(Cart)= 0.00071172 RMS(Int)= 0.00010029 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00010029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02795 0.00004 0.00000 0.00003 0.00003 2.02798 R2 2.64174 0.00045 0.00000 0.00366 0.00375 2.64549 R3 2.59512 -0.00590 0.00000 -0.01396 -0.01389 2.58123 R4 2.02786 -0.00003 0.00000 0.00022 0.00022 2.02808 R5 2.58673 -0.00120 0.00000 0.00107 0.00109 2.58782 R6 2.00664 0.00162 0.00000 0.00405 0.00405 2.01069 R7 2.59067 0.00111 0.00000 0.00157 0.00164 2.59230 R8 4.26246 -0.00054 0.00000 0.00660 0.00660 4.26905 R9 2.76408 0.01106 0.00000 0.05738 0.05739 2.82147 R10 2.00905 0.00026 0.00000 -0.00072 -0.00072 2.00833 R11 2.79732 0.00316 0.00000 -0.00187 -0.00185 2.79547 R12 2.03005 -0.00033 0.00000 -0.00103 -0.00103 2.02902 R13 2.87444 -0.00171 0.00000 -0.00251 -0.00251 2.87193 R14 2.02933 0.00009 0.00000 0.00007 0.00007 2.02940 R15 2.89791 -0.00810 0.00000 -0.04218 -0.04225 2.85566 R16 2.03992 -0.00004 0.00000 -0.00110 -0.00110 2.03883 R17 2.05027 -0.00011 0.00000 0.00006 0.00006 2.05033 R18 2.94870 -0.00051 0.00000 0.00264 0.00255 2.95125 R19 2.03809 -0.00030 0.00000 0.00044 0.00044 2.03853 R20 2.04989 -0.00039 0.00000 -0.00022 -0.00022 2.04967 R21 2.24613 0.00523 0.00000 0.00525 0.00525 2.25138 R22 2.63631 0.00167 0.00000 0.00190 0.00186 2.63816 R23 2.24837 0.00427 0.00000 0.00145 0.00145 2.24982 R24 2.62957 0.00363 0.00000 0.00727 0.00721 2.63678 A1 2.08038 0.00068 0.00000 0.00074 0.00070 2.08108 A2 2.09673 -0.00025 0.00000 -0.00146 -0.00150 2.09523 A3 2.07755 -0.00046 0.00000 -0.00157 -0.00152 2.07603 A4 2.09245 -0.00102 0.00000 -0.01344 -0.01364 2.07881 A5 2.07753 -0.00044 0.00000 0.00123 0.00099 2.07852 A6 2.09009 0.00121 0.00000 0.00374 0.00342 2.09351 A7 2.21950 -0.00003 0.00000 -0.00159 -0.00164 2.21785 A8 1.59011 -0.00002 0.00000 0.00095 0.00096 1.59106 A9 2.06704 0.00192 0.00000 0.01329 0.01324 2.08028 A10 1.86596 -0.00085 0.00000 0.01550 0.01546 1.88142 A11 1.89655 -0.00169 0.00000 -0.01595 -0.01592 1.88062 A12 1.67731 0.00076 0.00000 -0.00679 -0.00659 1.67072 A13 2.20904 -0.00013 0.00000 0.00042 0.00018 2.20922 A14 1.87846 0.00051 0.00000 0.00834 0.00820 1.88666 A15 2.09220 0.00000 0.00000 0.00458 0.00451 2.09671 A16 2.09191 -0.00003 0.00000 0.01014 0.01008 2.10198 A17 2.08271 0.00050 0.00000 0.00499 0.00472 2.08743 A18 2.02685 -0.00016 0.00000 -0.00382 -0.00391 2.02294 A19 1.65549 -0.00199 0.00000 -0.01452 -0.01449 1.64100 A20 2.09492 -0.00027 0.00000 -0.00224 -0.00221 2.09270 A21 2.09262 0.00102 0.00000 -0.00393 -0.00394 2.08868 A22 1.68841 0.00319 0.00000 0.00469 0.00463 1.69304 A23 1.72163 -0.00205 0.00000 0.01057 0.01047 1.73211 A24 2.02487 -0.00039 0.00000 0.00603 0.00603 2.03090 A25 1.94316 -0.00035 0.00000 -0.00130 -0.00119 1.94197 A26 1.84614 0.00030 0.00000 0.00287 0.00294 1.84907 A27 1.96653 -0.00030 0.00000 0.00149 0.00117 1.96770 A28 1.85902 -0.00013 0.00000 -0.00667 -0.00670 1.85231 A29 1.94775 0.00014 0.00000 0.00737 0.00744 1.95519 A30 1.89442 0.00039 0.00000 -0.00471 -0.00461 1.88981 A31 1.95948 0.00001 0.00000 0.00395 0.00356 1.96304 A32 1.95442 -0.00074 0.00000 -0.00153 -0.00145 1.95297 A33 1.85246 -0.00047 0.00000 -0.00439 -0.00426 1.84820 A34 1.94318 0.00003 0.00000 0.00453 0.00464 1.94782 A35 1.89211 0.00109 0.00000 -0.00042 -0.00030 1.89181 A36 1.85572 0.00014 0.00000 -0.00300 -0.00307 1.85265 A37 2.29171 -0.00097 0.00000 -0.00552 -0.00548 2.28623 A38 1.85613 0.00260 0.00000 0.01142 0.01128 1.86741 A39 2.13465 -0.00160 0.00000 -0.00549 -0.00545 2.12920 A40 2.29347 -0.00140 0.00000 -0.00805 -0.00801 2.28546 A41 1.86075 -0.00005 0.00000 -0.00129 -0.00142 1.85934 A42 2.12862 0.00147 0.00000 0.00960 0.00964 2.13826 A43 1.92622 -0.00129 0.00000 -0.00598 -0.00623 1.91999 D1 -0.03529 0.00115 0.00000 0.03045 0.03029 -0.00500 D2 2.87645 0.00008 0.00000 -0.01050 -0.01038 2.86607 D3 -2.92302 0.00133 0.00000 0.04069 0.04045 -2.88257 D4 -0.01127 0.00026 0.00000 -0.00027 -0.00022 -0.01150 D5 0.07941 -0.00026 0.00000 0.00195 0.00186 0.08127 D6 2.78161 0.00048 0.00000 0.02976 0.02980 2.81141 D7 2.96471 -0.00031 0.00000 -0.00805 -0.00805 2.95665 D8 -0.61627 0.00044 0.00000 0.01975 0.01988 -0.59639 D9 -1.18967 0.00335 0.00000 0.00901 0.00901 -1.18066 D10 -2.94664 0.00088 0.00000 0.01272 0.01272 -2.93391 D11 0.60579 -0.00004 0.00000 0.01171 0.01168 0.61747 D12 1.72239 0.00199 0.00000 -0.03420 -0.03430 1.68809 D13 -0.03458 -0.00049 0.00000 -0.03049 -0.03059 -0.06516 D14 -2.76534 -0.00141 0.00000 -0.03149 -0.03163 -2.79697 D15 -0.02608 0.00018 0.00000 0.04901 0.04893 0.02285 D16 -2.68652 -0.00066 0.00000 0.01847 0.01837 -2.66815 D17 -1.85559 0.00095 0.00000 0.03514 0.03506 -1.82053 D18 1.76715 0.00011 0.00000 0.00460 0.00450 1.77165 D19 2.63500 0.00110 0.00000 0.04252 0.04244 2.67745 D20 -0.02544 0.00026 0.00000 0.01199 0.01188 -0.01356 D21 -1.22669 0.00120 0.00000 -0.01818 -0.01826 -1.24496 D22 0.88602 0.00109 0.00000 -0.02242 -0.02248 0.86354 D23 2.94013 0.00100 0.00000 -0.01284 -0.01281 2.92732 D24 1.03529 0.00093 0.00000 -0.01523 -0.01524 1.02005 D25 -3.13519 0.00082 0.00000 -0.01947 -0.01945 3.12854 D26 -1.08108 0.00073 0.00000 -0.00988 -0.00978 -1.09086 D27 2.98391 -0.00080 0.00000 -0.03117 -0.03121 2.95270 D28 -1.18657 -0.00091 0.00000 -0.03541 -0.03542 -1.22199 D29 0.86754 -0.00100 0.00000 -0.02582 -0.02576 0.84178 D30 -0.37641 0.00041 0.00000 0.01025 0.01020 -0.36621 D31 2.79339 -0.00022 0.00000 -0.00074 -0.00084 2.79255 D32 -3.08580 0.00008 0.00000 0.01986 0.01995 -3.06585 D33 0.08399 -0.00055 0.00000 0.00887 0.00891 0.09290 D34 1.27445 0.00110 0.00000 0.00960 0.00957 1.28401 D35 -1.83894 0.00047 0.00000 -0.00140 -0.00147 -1.84042 D36 3.14000 -0.00082 0.00000 -0.04042 -0.04043 3.09957 D37 -0.04197 0.00011 0.00000 -0.02846 -0.02862 -0.07059 D38 0.44141 -0.00155 0.00000 -0.06707 -0.06715 0.37426 D39 -2.74056 -0.00062 0.00000 -0.05511 -0.05534 -2.79590 D40 2.81423 -0.00021 0.00000 -0.03271 -0.03267 2.78155 D41 -1.45649 -0.00038 0.00000 -0.03963 -0.03953 -1.49603 D42 0.61059 0.00012 0.00000 -0.04274 -0.04264 0.56794 D43 -0.75082 0.00053 0.00000 -0.00258 -0.00264 -0.75346 D44 1.26164 0.00037 0.00000 -0.00950 -0.00950 1.25214 D45 -2.95446 0.00086 0.00000 -0.01261 -0.01261 -2.96708 D46 -0.53746 0.00033 0.00000 -0.03605 -0.03605 -0.57351 D47 -2.73841 0.00088 0.00000 -0.04406 -0.04400 -2.78240 D48 1.52690 0.00137 0.00000 -0.03711 -0.03712 1.48978 D49 1.22052 -0.00302 0.00000 -0.04778 -0.04783 1.17269 D50 -0.98043 -0.00246 0.00000 -0.05578 -0.05577 -1.03620 D51 -2.99831 -0.00198 0.00000 -0.04884 -0.04889 -3.04720 D52 2.99907 -0.00056 0.00000 -0.03525 -0.03528 2.96379 D53 0.79812 -0.00001 0.00000 -0.04326 -0.04322 0.75490 D54 -1.21976 0.00048 0.00000 -0.03631 -0.03634 -1.25610 D55 -0.04931 0.00004 0.00000 0.04951 0.04955 0.00024 D56 2.15772 -0.00093 0.00000 0.05418 0.05418 2.21190 D57 -2.09008 -0.00008 0.00000 0.05286 0.05290 -2.03718 D58 -2.25048 0.00063 0.00000 0.04413 0.04417 -2.20631 D59 -0.04346 -0.00034 0.00000 0.04880 0.04880 0.00534 D60 1.99193 0.00051 0.00000 0.04747 0.04752 2.03945 D61 1.98927 0.00047 0.00000 0.05091 0.05092 2.04019 D62 -2.08689 -0.00049 0.00000 0.05559 0.05554 -2.03134 D63 -0.05150 0.00035 0.00000 0.05426 0.05427 0.00277 D64 0.09701 -0.00043 0.00000 0.03519 0.03522 0.13224 D65 -3.08046 0.00040 0.00000 0.04577 0.04568 -3.03478 D66 -0.11239 0.00074 0.00000 -0.02742 -0.02725 -0.13964 D67 3.05413 0.00023 0.00000 -0.03681 -0.03681 3.01732 Item Value Threshold Converged? Maximum Force 0.011061 0.000450 NO RMS Force 0.001768 0.000300 NO Maximum Displacement 0.133538 0.001800 NO RMS Displacement 0.036854 0.001200 NO Predicted change in Energy=-1.047491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.863589 1.094905 1.270643 2 1 0 -1.359585 1.482380 2.135232 3 6 0 -3.262576 1.044520 1.260047 4 1 0 -3.803956 1.390520 2.119688 5 6 0 -3.307537 2.884388 -0.746353 6 1 0 -3.965869 3.378399 -0.072061 7 6 0 -1.936872 2.939427 -0.753389 8 1 0 -1.320891 3.471804 -0.070304 9 6 0 -1.187912 0.951037 0.092287 10 1 0 -0.134532 1.152632 0.041213 11 6 0 -3.913377 0.866322 0.068410 12 1 0 -4.975345 1.015312 0.010863 13 6 0 -1.740322 0.028948 -0.982078 14 1 0 -1.335829 0.272082 -1.952284 15 1 0 -1.371910 -0.962900 -0.741843 16 6 0 -3.301318 -0.017785 -0.993340 17 1 0 -3.698007 0.196791 -1.973278 18 1 0 -3.615178 -1.028411 -0.755492 19 6 0 -1.474379 2.697950 -2.137627 20 6 0 -3.759784 2.622233 -2.144914 21 8 0 -0.378924 2.693335 -2.605960 22 8 0 -4.852641 2.564844 -2.613726 23 8 0 -2.606870 2.411614 -2.902119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073160 0.000000 3 C 1.399933 2.139870 0.000000 4 H 2.138524 2.446146 1.073215 0.000000 5 C 3.058678 3.750157 2.722642 3.269903 0.000000 6 H 3.381830 3.906372 2.777791 2.963383 1.064010 7 C 2.739405 3.286393 3.066282 3.760277 1.371788 8 H 2.782501 2.970471 3.381077 3.910681 2.179189 9 C 1.365929 2.117882 2.382568 3.338740 2.988975 10 H 2.122374 2.448347 3.358854 4.223898 3.699621 11 C 2.387309 3.342624 1.369414 2.120023 2.259086 12 H 3.358036 4.219576 2.120116 2.441326 2.616946 13 C 2.495238 3.460498 2.894092 3.966537 3.265772 14 H 3.367911 4.263001 3.824668 4.891166 3.487986 15 H 2.920002 3.775859 3.407627 4.431906 4.306774 16 C 2.903578 3.976027 2.491535 3.453536 2.912670 17 H 3.833370 4.899063 3.370851 4.264808 2.980099 18 H 3.417858 4.443879 2.912691 3.762116 3.924884 19 C 3.786495 4.443885 4.180391 5.026036 2.308868 20 C 4.194558 5.037844 3.785519 4.439132 1.493059 21 O 4.448288 4.990692 5.097063 5.979960 3.474394 22 O 5.116979 5.993811 4.454864 4.988385 2.444695 23 O 4.438258 5.272011 4.429732 5.262527 2.315551 6 7 8 9 10 6 H 0.000000 7 C 2.184887 0.000000 8 H 2.646627 1.062762 0.000000 9 C 3.692714 2.286876 2.529503 0.000000 10 H 4.432382 2.659409 2.607382 1.073712 0.000000 11 C 2.516548 2.979880 3.678146 2.726885 3.789773 12 H 2.571011 3.676768 4.404087 3.788853 4.842855 13 C 4.123107 2.926058 3.586155 1.519758 2.210961 14 H 4.483476 2.985521 3.712182 2.159428 2.488476 15 H 5.101383 3.943029 4.485552 2.095897 2.572889 16 C 3.581124 3.265638 4.117198 2.565870 3.531106 17 H 3.716047 3.480198 4.471879 3.337068 4.203589 18 H 4.473258 4.308184 5.097565 3.244775 4.184087 19 C 3.307129 1.479300 2.212743 2.847154 2.988401 20 C 2.216073 2.315159 3.312699 3.796378 4.481219 21 O 4.444787 2.433060 2.814758 3.312190 3.072624 22 O 2.812170 3.478919 4.445765 4.832920 5.594961 23 O 3.284933 2.311823 3.285867 3.621214 4.044835 11 12 13 14 15 11 C 0.000000 12 H 1.073912 0.000000 13 C 2.554778 3.524801 0.000000 14 H 3.328675 4.201478 1.078901 0.000000 15 H 3.234443 4.179071 1.084990 1.729638 0.000000 16 C 1.511151 2.208638 1.561736 2.206069 2.163125 17 H 2.159433 2.497677 2.200723 2.363471 2.876116 18 H 2.087523 2.571800 2.164356 2.884272 2.244266 19 C 3.764329 4.438925 2.920546 2.436881 3.919253 20 C 2.829419 2.950789 3.486480 3.381697 4.530313 21 O 4.794016 5.548929 3.404314 2.684293 4.222441 22 O 3.310747 3.050340 4.333540 4.249968 5.297586 23 O 3.594291 4.005596 3.180339 2.663706 4.192763 16 17 18 19 20 16 C 0.000000 17 H 1.078742 0.000000 18 H 1.084640 1.729446 0.000000 19 C 3.467321 3.350721 4.514320 0.000000 20 C 2.916506 2.432292 3.908785 2.286671 0.000000 21 O 4.300128 4.201110 5.267729 1.191376 3.412893 22 O 3.420851 2.711278 4.230346 3.414241 1.190552 23 O 3.166650 2.637947 4.178332 1.396056 1.395325 21 22 23 21 O 0.000000 22 O 4.475569 0.000000 23 O 2.265131 2.269392 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306522 0.665517 -0.661985 2 1 0 -2.850639 1.172721 -1.435518 3 6 0 -2.281211 -0.734127 -0.648926 4 1 0 -2.810955 -1.272980 -1.411027 5 6 0 0.394774 -0.684291 -1.148324 6 1 0 0.104093 -1.332076 -1.940787 7 6 0 0.387750 0.687453 -1.156711 8 1 0 0.070763 1.314308 -1.954230 9 6 0 -1.403684 1.350221 0.100789 10 1 0 -1.286141 2.411007 -0.016576 11 6 0 -1.344523 -1.375977 0.116541 12 1 0 -1.184345 -2.430767 -0.006128 13 6 0 -0.962711 0.777191 1.437517 14 1 0 -0.023563 1.202848 1.755079 15 1 0 -1.702094 1.104921 2.160780 16 6 0 -0.929929 -0.784189 1.443747 17 1 0 0.026979 -1.160032 1.770475 18 1 0 -1.656264 -1.138869 2.166992 19 6 0 1.420195 1.158084 -0.207559 20 6 0 1.456525 -1.128274 -0.197121 21 8 0 1.781419 2.258453 0.071877 22 8 0 1.857452 -2.216470 0.072142 23 8 0 1.952153 0.025425 0.411372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2000849 0.9006042 0.6874564 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0384581050 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 -0.016020 -0.000443 0.019895 Ang= -2.93 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603379416 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0019 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 0.000290005 0.000881384 0.000159743 2 1 0.000030151 -0.000896814 0.000435672 3 6 -0.001102068 0.002045288 -0.000741269 4 1 -0.000162707 -0.000426205 0.000130425 5 6 -0.000425409 0.001487946 -0.007395710 6 1 0.000812063 -0.000769889 0.000626587 7 6 -0.004051011 0.000827393 -0.000648371 8 1 0.000709624 -0.000521791 0.000187118 9 6 0.000379867 -0.002653280 -0.000716317 10 1 -0.000013134 0.000507398 0.000201872 11 6 -0.001964564 0.001487795 0.004346794 12 1 -0.000260886 -0.001082849 0.000071945 13 6 0.000321748 -0.000245119 0.000488190 14 1 -0.000708484 0.000269809 -0.000353253 15 1 0.000175116 0.000182874 0.000110394 16 6 0.002757000 -0.001649699 -0.002236568 17 1 -0.000080672 0.000572362 -0.000047214 18 1 0.000196402 -0.000289865 -0.000167844 19 6 0.002266700 -0.001886908 -0.000514837 20 6 0.002152765 0.000288119 0.004999674 21 8 0.000105449 0.000504294 -0.000016135 22 8 0.000058678 -0.000400796 -0.000101320 23 8 -0.001486633 0.001768556 0.001180424 ------------------------------------------------------------------- Cartesian Forces: Max 0.007395710 RMS 0.001624827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005174610 RMS 0.000751511 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 25 30 32 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12754 -0.00012 0.00812 0.00986 0.01339 Eigenvalues --- 0.01651 0.01980 0.02196 0.02402 0.02979 Eigenvalues --- 0.03413 0.03855 0.03945 0.04234 0.04393 Eigenvalues --- 0.04594 0.04886 0.05014 0.05534 0.05974 Eigenvalues --- 0.07001 0.07153 0.08001 0.08606 0.08810 Eigenvalues --- 0.09320 0.10405 0.10821 0.12902 0.13523 Eigenvalues --- 0.14086 0.15283 0.16855 0.17980 0.20523 Eigenvalues --- 0.21569 0.22713 0.22848 0.25864 0.26679 Eigenvalues --- 0.28119 0.29213 0.32684 0.33216 0.34242 Eigenvalues --- 0.37905 0.38085 0.38632 0.39799 0.39930 Eigenvalues --- 0.40092 0.40388 0.40571 0.40712 0.40779 Eigenvalues --- 0.43705 0.45963 0.49863 0.55505 0.64796 Eigenvalues --- 0.71393 0.80602 0.87304 Eigenvectors required to have negative eigenvalues: R8 R7 D8 D42 R2 1 0.64761 -0.19153 0.18187 -0.17540 0.16692 D49 D19 D9 D6 R3 1 0.15953 0.15483 -0.15371 0.14116 -0.14053 RFO step: Lambda0=7.449638264D-05 Lambda=-6.05270734D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12573340 RMS(Int)= 0.00588981 Iteration 2 RMS(Cart)= 0.00903080 RMS(Int)= 0.00088310 Iteration 3 RMS(Cart)= 0.00003576 RMS(Int)= 0.00088280 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02798 0.00004 0.00000 0.00035 0.00035 2.02833 R2 2.64549 0.00097 0.00000 -0.00477 -0.00394 2.64155 R3 2.58123 0.00099 0.00000 0.01242 0.01293 2.59416 R4 2.02808 0.00005 0.00000 0.00032 0.00032 2.02840 R5 2.58782 -0.00060 0.00000 -0.00037 -0.00009 2.58773 R6 2.01069 -0.00046 0.00000 -0.00222 -0.00222 2.00847 R7 2.59230 -0.00163 0.00000 0.00337 0.00326 2.59557 R8 4.26905 0.00180 0.00000 -0.04001 -0.04001 4.22904 R9 2.82147 -0.00517 0.00000 -0.03913 -0.03900 2.78247 R10 2.00833 0.00027 0.00000 0.00091 0.00091 2.00924 R11 2.79547 0.00004 0.00000 0.00374 0.00355 2.79903 R12 2.02902 0.00007 0.00000 0.00085 0.00085 2.02987 R13 2.87193 -0.00050 0.00000 -0.00954 -0.00965 2.86228 R14 2.02940 0.00010 0.00000 -0.00009 -0.00009 2.02931 R15 2.85566 0.00354 0.00000 0.03361 0.03307 2.88873 R16 2.03883 0.00011 0.00000 -0.00231 -0.00231 2.03652 R17 2.05033 -0.00008 0.00000 -0.00090 -0.00090 2.04943 R18 2.95125 -0.00056 0.00000 -0.00838 -0.00919 2.94207 R19 2.03853 0.00019 0.00000 0.00325 0.00325 2.04178 R20 2.04967 0.00018 0.00000 0.00136 0.00136 2.05103 R21 2.25138 0.00010 0.00000 -0.00272 -0.00272 2.24866 R22 2.63816 -0.00028 0.00000 -0.00288 -0.00290 2.63527 R23 2.24982 0.00001 0.00000 0.00070 0.00070 2.25052 R24 2.63678 -0.00084 0.00000 -0.00135 -0.00116 2.63562 A1 2.08108 -0.00022 0.00000 -0.00252 -0.00187 2.07921 A2 2.09523 0.00022 0.00000 -0.00414 -0.00365 2.09158 A3 2.07603 0.00010 0.00000 0.00788 0.00686 2.08289 A4 2.07881 0.00026 0.00000 0.00677 0.00754 2.08635 A5 2.07852 0.00004 0.00000 -0.00456 -0.00600 2.07252 A6 2.09351 -0.00010 0.00000 0.00338 0.00391 2.09742 A7 2.21785 -0.00022 0.00000 -0.01349 -0.01349 2.20436 A8 1.59106 -0.00047 0.00000 -0.05154 -0.05171 1.53935 A9 2.08028 0.00011 0.00000 0.01033 0.01128 2.09156 A10 1.88142 -0.00010 0.00000 0.01514 0.01472 1.89613 A11 1.88062 0.00030 0.00000 -0.00074 -0.00176 1.87886 A12 1.67072 0.00025 0.00000 0.05660 0.05630 1.72701 A13 2.20922 0.00017 0.00000 0.00659 0.00700 2.21622 A14 1.88666 0.00084 0.00000 0.00479 0.00410 1.89076 A15 2.09671 -0.00082 0.00000 -0.01006 -0.00980 2.08691 A16 2.10198 -0.00033 0.00000 -0.01535 -0.01455 2.08743 A17 2.08743 0.00046 0.00000 0.02135 0.01887 2.10630 A18 2.02294 0.00003 0.00000 0.00411 0.00537 2.02831 A19 1.64100 0.00117 0.00000 0.02824 0.02848 1.66948 A20 2.09270 0.00006 0.00000 0.01168 0.01139 2.10409 A21 2.08868 -0.00050 0.00000 -0.02885 -0.03047 2.05822 A22 1.69304 -0.00012 0.00000 0.02413 0.02371 1.71675 A23 1.73211 -0.00082 0.00000 -0.00951 -0.00944 1.72266 A24 2.03090 0.00033 0.00000 0.00007 0.00084 2.03174 A25 1.94197 0.00041 0.00000 0.01186 0.01323 1.95519 A26 1.84907 -0.00023 0.00000 0.00758 0.00904 1.85811 A27 1.96770 0.00000 0.00000 -0.00606 -0.01064 1.95706 A28 1.85231 0.00019 0.00000 -0.00273 -0.00340 1.84892 A29 1.95519 -0.00037 0.00000 -0.01230 -0.01097 1.94421 A30 1.88981 0.00000 0.00000 0.00280 0.00407 1.89389 A31 1.96304 0.00033 0.00000 0.00878 0.00365 1.96669 A32 1.95297 -0.00055 0.00000 -0.01871 -0.01685 1.93613 A33 1.84820 0.00034 0.00000 -0.00803 -0.00682 1.84138 A34 1.94782 0.00037 0.00000 0.01714 0.01875 1.96657 A35 1.89181 -0.00067 0.00000 -0.00811 -0.00667 1.88514 A36 1.85265 0.00015 0.00000 0.00764 0.00678 1.85942 A37 2.28623 0.00093 0.00000 0.00603 0.00626 2.29249 A38 1.86741 -0.00215 0.00000 -0.01716 -0.01778 1.84962 A39 2.12920 0.00123 0.00000 0.01161 0.01184 2.14104 A40 2.28546 -0.00009 0.00000 -0.00260 -0.00258 2.28288 A41 1.85934 0.00061 0.00000 0.00773 0.00757 1.86691 A42 2.13826 -0.00052 0.00000 -0.00489 -0.00487 2.13340 A43 1.91999 0.00049 0.00000 0.00331 0.00290 1.92289 D1 -0.00500 -0.00016 0.00000 0.03778 0.03775 0.03275 D2 2.86607 0.00063 0.00000 0.06119 0.06171 2.92778 D3 -2.88257 -0.00063 0.00000 0.03331 0.03260 -2.84996 D4 -0.01150 0.00016 0.00000 0.05672 0.05657 0.04507 D5 0.08127 -0.00087 0.00000 -0.03413 -0.03386 0.04741 D6 2.81141 -0.00041 0.00000 -0.00511 -0.00477 2.80664 D7 2.95665 -0.00046 0.00000 -0.02936 -0.02839 2.92826 D8 -0.59639 0.00000 0.00000 -0.00033 0.00070 -0.59569 D9 -1.18066 -0.00055 0.00000 0.00161 0.00125 -1.17941 D10 -2.93391 -0.00112 0.00000 -0.04551 -0.04648 -2.98039 D11 0.61747 -0.00090 0.00000 0.00159 0.00039 0.61786 D12 1.68809 0.00031 0.00000 0.02574 0.02592 1.71402 D13 -0.06516 -0.00026 0.00000 -0.02138 -0.02180 -0.08696 D14 -2.79697 -0.00004 0.00000 0.02572 0.02507 -2.77190 D15 0.02285 -0.00025 0.00000 0.07478 0.07479 0.09765 D16 -2.66815 -0.00049 0.00000 0.07448 0.07454 -2.59361 D17 -1.82053 0.00060 0.00000 0.13932 0.13926 -1.68127 D18 1.77165 0.00036 0.00000 0.13902 0.13900 1.91065 D19 2.67745 0.00024 0.00000 0.07003 0.07025 2.74769 D20 -0.01356 -0.00001 0.00000 0.06973 0.06999 0.05643 D21 -1.24496 0.00022 0.00000 -0.11209 -0.11335 -1.35830 D22 0.86354 0.00048 0.00000 -0.09122 -0.09138 0.77216 D23 2.92732 0.00060 0.00000 -0.08725 -0.08678 2.84054 D24 1.02005 -0.00025 0.00000 -0.14475 -0.14581 0.87424 D25 3.12854 0.00001 0.00000 -0.12388 -0.12384 3.00470 D26 -1.09086 0.00013 0.00000 -0.11991 -0.11924 -1.21010 D27 2.95270 0.00015 0.00000 -0.12051 -0.12102 2.83167 D28 -1.22199 0.00041 0.00000 -0.09964 -0.09906 -1.32105 D29 0.84178 0.00053 0.00000 -0.09567 -0.09445 0.74733 D30 -0.36621 0.00014 0.00000 -0.04082 -0.04094 -0.40715 D31 2.79255 -0.00003 0.00000 -0.05743 -0.05752 2.73503 D32 -3.06585 -0.00019 0.00000 -0.02902 -0.02894 -3.09479 D33 0.09290 -0.00036 0.00000 -0.04563 -0.04552 0.04738 D34 1.28401 -0.00025 0.00000 -0.06665 -0.06669 1.21732 D35 -1.84042 -0.00041 0.00000 -0.08327 -0.08327 -1.92369 D36 3.09957 -0.00023 0.00000 -0.08939 -0.08934 3.01023 D37 -0.07059 0.00043 0.00000 -0.06951 -0.06926 -0.13985 D38 0.37426 -0.00072 0.00000 -0.09441 -0.09434 0.27992 D39 -2.79590 -0.00005 0.00000 -0.07452 -0.07426 -2.87017 D40 2.78155 -0.00072 0.00000 -0.14690 -0.14758 2.63398 D41 -1.49603 -0.00042 0.00000 -0.13999 -0.13972 -1.63574 D42 0.56794 -0.00057 0.00000 -0.13514 -0.13499 0.43295 D43 -0.75346 -0.00037 0.00000 -0.12386 -0.12414 -0.87760 D44 1.25214 -0.00007 0.00000 -0.11695 -0.11628 1.13586 D45 -2.96708 -0.00021 0.00000 -0.11210 -0.11156 -3.07863 D46 -0.57351 0.00023 0.00000 -0.13647 -0.13648 -0.70999 D47 -2.78240 -0.00009 0.00000 -0.15149 -0.15096 -2.93336 D48 1.48978 -0.00019 0.00000 -0.14650 -0.14680 1.34298 D49 1.17269 0.00098 0.00000 -0.11656 -0.11671 1.05598 D50 -1.03620 0.00066 0.00000 -0.13158 -0.13120 -1.16740 D51 -3.04720 0.00056 0.00000 -0.12660 -0.12703 3.10895 D52 2.96379 0.00049 0.00000 -0.09397 -0.09436 2.86943 D53 0.75490 0.00017 0.00000 -0.10898 -0.10885 0.64605 D54 -1.25610 0.00007 0.00000 -0.10400 -0.10468 -1.36079 D55 0.00024 0.00034 0.00000 0.18681 0.18639 0.18663 D56 2.21190 0.00016 0.00000 0.18256 0.18190 2.39380 D57 -2.03718 0.00015 0.00000 0.19669 0.19684 -1.84034 D58 -2.20631 0.00008 0.00000 0.18574 0.18596 -2.02035 D59 0.00534 -0.00010 0.00000 0.18149 0.18148 0.18682 D60 2.03945 -0.00011 0.00000 0.19562 0.19641 2.23586 D61 2.04019 0.00006 0.00000 0.19440 0.19387 2.23405 D62 -2.03134 -0.00012 0.00000 0.19015 0.18938 -1.84196 D63 0.00277 -0.00013 0.00000 0.20427 0.20431 0.20708 D64 0.13224 -0.00075 0.00000 0.03968 0.03962 0.17186 D65 -3.03478 -0.00016 0.00000 0.05733 0.05747 -2.97731 D66 -0.13964 0.00052 0.00000 -0.00002 -0.00016 -0.13980 D67 3.01732 0.00037 0.00000 -0.01491 -0.01501 3.00231 Item Value Threshold Converged? Maximum Force 0.005175 0.000450 NO RMS Force 0.000752 0.000300 NO Maximum Displacement 0.429970 0.001800 NO RMS Displacement 0.125653 0.001200 NO Predicted change in Energy=-4.540850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850843 1.067504 1.246609 2 1 0 -1.297194 1.400197 2.103850 3 6 0 -3.247902 1.084041 1.290481 4 1 0 -3.745503 1.456160 2.165738 5 6 0 -3.312867 2.837680 -0.808998 6 1 0 -4.024604 3.330342 -0.192286 7 6 0 -1.946452 2.942977 -0.717537 8 1 0 -1.393420 3.461918 0.027679 9 6 0 -1.217457 0.927057 0.036816 10 1 0 -0.161215 1.109385 -0.033424 11 6 0 -3.945544 0.905287 0.125789 12 1 0 -5.008056 1.058311 0.096882 13 6 0 -1.823486 0.074280 -1.058481 14 1 0 -1.547924 0.422054 -2.040579 15 1 0 -1.384712 -0.912409 -0.958037 16 6 0 -3.368304 -0.054710 -0.914390 17 1 0 -3.884357 0.043375 -1.858566 18 1 0 -3.588780 -1.050743 -0.543834 19 6 0 -1.375190 2.786010 -2.075077 20 6 0 -3.644352 2.533319 -2.210960 21 8 0 -0.264850 2.920866 -2.481171 22 8 0 -4.697800 2.400512 -2.750317 23 8 0 -2.436389 2.406933 -2.896573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073346 0.000000 3 C 1.397846 2.137004 0.000000 4 H 2.141399 2.449730 1.073385 0.000000 5 C 3.081649 3.822823 2.736289 3.308296 0.000000 6 H 3.451970 4.054191 2.801380 3.025018 1.062835 7 C 2.717427 3.280538 3.030107 3.709513 1.373515 8 H 2.725481 2.927531 3.269261 3.758544 2.184943 9 C 1.372772 2.121992 2.391448 3.347129 2.959159 10 H 2.120161 2.437819 3.358721 4.219442 3.677149 11 C 2.381245 3.342367 1.369367 2.122468 2.237912 12 H 3.360052 4.232646 2.126847 2.456112 2.619243 13 C 2.510116 3.469204 2.926807 3.999916 3.149107 14 H 3.363625 4.265667 3.797908 4.857142 3.235284 15 H 2.999633 3.838092 3.537389 4.576180 4.219379 16 C 2.869141 3.939038 2.484493 3.451405 2.894840 17 H 3.850472 4.922917 3.377063 4.267348 3.039134 18 H 3.273084 4.274190 2.835173 3.694713 3.907207 19 C 3.770028 4.403407 4.210787 5.037003 2.315215 20 C 4.161740 5.040903 3.810206 4.508436 1.472419 21 O 4.454960 4.939695 5.147609 5.987827 3.477569 22 O 5.085027 6.010631 4.490362 5.095711 2.424433 23 O 4.393506 5.226424 4.465424 5.314578 2.304718 6 7 8 9 10 6 H 0.000000 7 C 2.178223 0.000000 8 H 2.643638 1.063245 0.000000 9 C 3.702477 2.272535 2.540977 0.000000 10 H 4.459110 2.648989 2.656403 1.074162 0.000000 11 C 2.447103 2.976533 3.613769 2.729624 3.793172 12 H 2.492573 3.686280 4.341394 3.793346 4.848861 13 C 4.024568 2.891502 3.583405 1.514654 2.210278 14 H 4.243615 2.874773 3.679992 2.163286 2.534572 15 H 5.055328 3.903510 4.484022 2.097937 2.537617 16 C 3.522888 3.323634 4.141779 2.548490 3.523725 17 H 3.687860 3.669484 4.631320 3.389059 4.281273 18 H 4.416722 4.321714 5.050776 3.141977 4.083487 19 C 3.295542 1.481180 2.208794 2.817920 2.907430 20 C 2.203380 2.298042 3.307642 3.677280 4.347585 21 O 4.420680 2.436940 2.803701 3.350073 3.046911 22 O 2.803801 3.463579 4.445534 4.695952 5.443264 23 O 3.269293 2.296863 3.279028 3.504368 3.880421 11 12 13 14 15 11 C 0.000000 12 H 1.073863 0.000000 13 C 2.568306 3.527699 0.000000 14 H 3.267299 4.116561 1.077681 0.000000 15 H 3.322131 4.257371 1.084513 1.726072 0.000000 16 C 1.528651 2.224921 1.556875 2.193031 2.161524 17 H 2.164324 2.473170 2.210945 2.373909 2.823597 18 H 2.098029 2.621635 2.155644 2.928219 2.246912 19 C 3.871389 4.571659 2.930514 2.370509 3.863440 20 C 2.863844 3.059652 3.269653 2.980181 4.306835 21 O 4.940274 5.710820 3.543507 2.843319 4.274111 22 O 3.327698 3.162958 4.066367 3.786786 5.016400 23 O 3.696912 4.170494 3.032408 2.337058 3.985220 16 17 18 19 20 16 C 0.000000 17 H 1.080462 0.000000 18 H 1.085358 1.735793 0.000000 19 C 3.659151 3.723552 4.686721 0.000000 20 C 2.907781 2.526184 3.953213 2.287228 0.000000 21 O 4.576054 4.665663 5.529508 1.189938 3.412365 22 O 3.341602 2.648208 4.243778 3.412374 1.190923 23 O 3.295027 2.959810 4.338076 1.394524 1.394709 21 22 23 21 O 0.000000 22 O 4.471493 0.000000 23 O 2.269860 2.266145 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.181516 1.039151 -0.519983 2 1 0 -2.658707 1.751243 -1.165960 3 6 0 -2.369126 -0.325881 -0.755492 4 1 0 -2.960518 -0.641904 -1.593669 5 6 0 0.318670 -0.646486 -1.155798 6 1 0 -0.016239 -1.210387 -1.992141 7 6 0 0.454465 0.719057 -1.097524 8 1 0 0.170506 1.422405 -1.842615 9 6 0 -1.170643 1.444903 0.315482 10 1 0 -0.893706 2.482229 0.348436 11 6 0 -1.568633 -1.223316 -0.100522 12 1 0 -1.584151 -2.263778 -0.365815 13 6 0 -0.777737 0.609067 1.515972 14 1 0 0.262198 0.731554 1.770785 15 1 0 -1.338617 0.998587 2.358501 16 6 0 -1.143904 -0.892694 1.330235 17 1 0 -0.359555 -1.556965 1.663311 18 1 0 -2.011408 -1.105341 1.946856 19 6 0 1.573187 1.037268 -0.180410 20 6 0 1.292710 -1.232356 -0.219839 21 8 0 2.112310 2.067034 0.074307 22 8 0 1.553211 -2.369056 0.021714 23 8 0 1.937649 -0.170468 0.413928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2111016 0.8976067 0.6854038 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9465960596 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997041 -0.043656 -0.000971 0.063263 Ang= -8.82 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602289885 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0019 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 -0.000210941 0.000692535 -0.000172967 2 1 0.000336716 -0.000003257 -0.000358119 3 6 0.000000194 0.000905577 0.000091790 4 1 0.000582117 -0.000653447 0.000478412 5 6 0.002063296 0.001806428 0.006403755 6 1 -0.000468897 0.000399646 -0.000008658 7 6 0.003269636 -0.001362045 0.000654985 8 1 -0.000933891 0.001221402 -0.000345133 9 6 -0.000133404 0.003652437 0.002390397 10 1 0.000134612 -0.000696945 -0.000203107 11 6 0.003585292 -0.004607459 -0.004231744 12 1 0.000338375 -0.000164067 0.000169894 13 6 -0.000488349 -0.001780152 -0.001985352 14 1 -0.000245498 -0.000685915 0.000965353 15 1 -0.000558243 -0.000456837 0.000686848 16 6 -0.003918734 -0.000111675 0.003737614 17 1 0.002219549 0.001185956 -0.000402460 18 1 -0.000926997 0.000228636 -0.000510265 19 6 -0.002582009 0.000157578 0.004046009 20 6 -0.002640916 0.001175325 -0.004293345 21 8 0.001542231 -0.001106367 -0.000845041 22 8 -0.000837319 -0.001736177 -0.001121692 23 8 -0.000126820 0.001938821 -0.005147173 ------------------------------------------------------------------- Cartesian Forces: Max 0.006403755 RMS 0.001996306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007129080 RMS 0.001185475 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 31 32 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12899 0.00142 0.00734 0.01051 0.01498 Eigenvalues --- 0.01706 0.01958 0.02259 0.02377 0.02985 Eigenvalues --- 0.03413 0.03866 0.03928 0.04329 0.04374 Eigenvalues --- 0.04605 0.04915 0.05023 0.05541 0.05935 Eigenvalues --- 0.07012 0.07134 0.08011 0.08606 0.08760 Eigenvalues --- 0.09320 0.10350 0.10895 0.12868 0.13555 Eigenvalues --- 0.14152 0.15327 0.16938 0.18228 0.20457 Eigenvalues --- 0.21552 0.22688 0.23169 0.25840 0.26866 Eigenvalues --- 0.27964 0.29154 0.32842 0.33128 0.34284 Eigenvalues --- 0.37903 0.38085 0.38639 0.39802 0.39930 Eigenvalues --- 0.40093 0.40387 0.40568 0.40714 0.40788 Eigenvalues --- 0.43722 0.45980 0.50156 0.55631 0.64666 Eigenvalues --- 0.71200 0.80590 0.87325 Eigenvectors required to have negative eigenvalues: R8 R7 D8 D42 R2 1 0.64644 -0.19125 0.18332 -0.17383 0.16679 D49 D19 D9 D6 R3 1 0.15884 0.15439 -0.15327 0.14245 -0.13876 RFO step: Lambda0=6.048236925D-06 Lambda=-2.08899880D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05841415 RMS(Int)= 0.00138733 Iteration 2 RMS(Cart)= 0.00209834 RMS(Int)= 0.00020605 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00020604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02833 -0.00011 0.00000 -0.00035 -0.00035 2.02798 R2 2.64155 -0.00085 0.00000 0.00006 0.00024 2.64179 R3 2.59416 -0.00161 0.00000 -0.00372 -0.00358 2.59059 R4 2.02840 -0.00011 0.00000 -0.00057 -0.00057 2.02783 R5 2.58773 0.00120 0.00000 0.00199 0.00203 2.58976 R6 2.00847 0.00049 0.00000 0.00151 0.00151 2.00998 R7 2.59557 0.00064 0.00000 -0.00024 -0.00017 2.59539 R8 4.22904 0.00223 0.00000 0.02034 0.02034 4.24938 R9 2.78247 0.00713 0.00000 0.02409 0.02421 2.80668 R10 2.00924 -0.00013 0.00000 0.00000 0.00000 2.00924 R11 2.79903 -0.00019 0.00000 0.00173 0.00164 2.80067 R12 2.02987 0.00003 0.00000 -0.00010 -0.00010 2.02977 R13 2.86228 0.00240 0.00000 0.00964 0.00960 2.87188 R14 2.02931 -0.00036 0.00000 -0.00012 -0.00012 2.02918 R15 2.88873 -0.00395 0.00000 -0.01866 -0.01876 2.86997 R16 2.03652 -0.00116 0.00000 -0.00011 -0.00011 2.03641 R17 2.04943 0.00025 0.00000 0.00020 0.00020 2.04963 R18 2.94207 -0.00045 0.00000 0.00284 0.00266 2.94472 R19 2.04178 -0.00060 0.00000 -0.00141 -0.00141 2.04037 R20 2.05103 -0.00020 0.00000 -0.00091 -0.00091 2.05012 R21 2.24866 0.00160 0.00000 0.00129 0.00129 2.24995 R22 2.63527 0.00238 0.00000 0.00231 0.00220 2.63747 R23 2.25052 0.00144 0.00000 -0.00074 -0.00074 2.24978 R24 2.63562 0.00107 0.00000 0.00206 0.00207 2.63769 A1 2.07921 0.00069 0.00000 0.00425 0.00438 2.08359 A2 2.09158 -0.00024 0.00000 0.00066 0.00072 2.09230 A3 2.08289 -0.00027 0.00000 -0.00299 -0.00319 2.07970 A4 2.08635 -0.00079 0.00000 -0.00281 -0.00266 2.08369 A5 2.07252 0.00035 0.00000 0.00130 0.00099 2.07351 A6 2.09742 0.00047 0.00000 0.00329 0.00344 2.10086 A7 2.20436 0.00061 0.00000 0.00970 0.00979 2.21415 A8 1.53935 -0.00077 0.00000 0.01592 0.01591 1.55527 A9 2.09156 -0.00067 0.00000 -0.00627 -0.00618 2.08538 A10 1.89613 -0.00047 0.00000 -0.01187 -0.01192 1.88421 A11 1.87886 -0.00020 0.00000 0.00266 0.00241 1.88127 A12 1.72701 0.00193 0.00000 -0.02021 -0.02030 1.70671 A13 2.21622 -0.00019 0.00000 -0.00651 -0.00638 2.20984 A14 1.89076 -0.00052 0.00000 -0.00295 -0.00331 1.88745 A15 2.08691 0.00048 0.00000 0.00248 0.00253 2.08944 A16 2.08743 0.00055 0.00000 0.00507 0.00511 2.09254 A17 2.10630 -0.00087 0.00000 -0.00913 -0.00969 2.09661 A18 2.02831 0.00005 0.00000 -0.00450 -0.00431 2.02400 A19 1.66948 -0.00191 0.00000 -0.01576 -0.01579 1.65369 A20 2.10409 -0.00004 0.00000 -0.00691 -0.00693 2.09716 A21 2.05822 0.00027 0.00000 0.01737 0.01707 2.07528 A22 1.71675 -0.00133 0.00000 -0.00767 -0.00777 1.70897 A23 1.72266 0.00391 0.00000 0.00953 0.00960 1.73226 A24 2.03174 -0.00047 0.00000 -0.00399 -0.00381 2.02793 A25 1.95519 -0.00022 0.00000 -0.01012 -0.00978 1.94541 A26 1.85811 0.00027 0.00000 -0.00093 -0.00065 1.85746 A27 1.95706 0.00035 0.00000 0.00644 0.00544 1.96250 A28 1.84892 0.00025 0.00000 0.00489 0.00475 1.85367 A29 1.94421 -0.00036 0.00000 -0.00031 -0.00003 1.94418 A30 1.89389 -0.00027 0.00000 0.00025 0.00053 1.89442 A31 1.96669 -0.00021 0.00000 0.00003 -0.00106 1.96563 A32 1.93613 0.00111 0.00000 0.00696 0.00727 1.94340 A33 1.84138 -0.00044 0.00000 0.00303 0.00329 1.84467 A34 1.96657 -0.00112 0.00000 -0.01728 -0.01691 1.94966 A35 1.88514 0.00049 0.00000 0.00731 0.00759 1.89273 A36 1.85942 0.00023 0.00000 0.00154 0.00138 1.86081 A37 2.29249 -0.00070 0.00000 -0.00397 -0.00375 2.28874 A38 1.84962 0.00270 0.00000 0.01294 0.01248 1.86210 A39 2.14104 -0.00199 0.00000 -0.00904 -0.00882 2.13222 A40 2.28288 0.00120 0.00000 0.00687 0.00690 2.28978 A41 1.86691 -0.00041 0.00000 -0.00246 -0.00269 1.86422 A42 2.13340 -0.00080 0.00000 -0.00442 -0.00438 2.12902 A43 1.92289 -0.00136 0.00000 0.00060 0.00002 1.92291 D1 0.03275 -0.00023 0.00000 -0.02341 -0.02335 0.00940 D2 2.92778 -0.00001 0.00000 -0.01490 -0.01475 2.91303 D3 -2.84996 -0.00096 0.00000 -0.03176 -0.03183 -2.88179 D4 0.04507 -0.00075 0.00000 -0.02326 -0.02323 0.02184 D5 0.04741 0.00036 0.00000 0.01331 0.01343 0.06084 D6 2.80664 -0.00044 0.00000 -0.01331 -0.01319 2.79345 D7 2.92826 0.00124 0.00000 0.02227 0.02250 2.95076 D8 -0.59569 0.00044 0.00000 -0.00435 -0.00412 -0.59981 D9 -1.17941 -0.00209 0.00000 -0.00401 -0.00404 -1.18345 D10 -2.98039 0.00070 0.00000 0.01666 0.01649 -2.96390 D11 0.61786 0.00140 0.00000 0.00194 0.00173 0.61958 D12 1.71402 -0.00206 0.00000 0.00366 0.00376 1.71778 D13 -0.08696 0.00073 0.00000 0.02434 0.02429 -0.06268 D14 -2.77190 0.00143 0.00000 0.00961 0.00952 -2.76238 D15 0.09765 -0.00016 0.00000 -0.05179 -0.05181 0.04584 D16 -2.59361 0.00026 0.00000 -0.03610 -0.03613 -2.62974 D17 -1.68127 0.00095 0.00000 -0.06817 -0.06816 -1.74943 D18 1.91065 0.00138 0.00000 -0.05249 -0.05247 1.85818 D19 2.74769 -0.00096 0.00000 -0.04122 -0.04111 2.70658 D20 0.05643 -0.00053 0.00000 -0.02554 -0.02543 0.03101 D21 -1.35830 0.00063 0.00000 0.05884 0.05861 -1.29970 D22 0.77216 -0.00014 0.00000 0.04639 0.04642 0.81857 D23 2.84054 0.00001 0.00000 0.04267 0.04283 2.88337 D24 0.87424 0.00086 0.00000 0.07308 0.07282 0.94706 D25 3.00470 0.00010 0.00000 0.06063 0.06063 3.06533 D26 -1.21010 0.00025 0.00000 0.05691 0.05704 -1.15306 D27 2.83167 0.00133 0.00000 0.06370 0.06354 2.89521 D28 -1.32105 0.00056 0.00000 0.05125 0.05135 -1.26971 D29 0.74733 0.00071 0.00000 0.04753 0.04776 0.79509 D30 -0.40715 -0.00062 0.00000 -0.01397 -0.01406 -0.42121 D31 2.73503 -0.00047 0.00000 0.00472 0.00473 2.73975 D32 -3.09479 -0.00029 0.00000 -0.02883 -0.02892 -3.12371 D33 0.04738 -0.00015 0.00000 -0.01014 -0.01013 0.03726 D34 1.21732 -0.00052 0.00000 -0.00834 -0.00839 1.20894 D35 -1.92369 -0.00037 0.00000 0.01036 0.01040 -1.91328 D36 3.01023 0.00044 0.00000 0.06007 0.06001 3.07024 D37 -0.13985 0.00088 0.00000 0.05127 0.05136 -0.08849 D38 0.27992 0.00101 0.00000 0.07697 0.07697 0.35689 D39 -2.87017 0.00145 0.00000 0.06817 0.06832 -2.80184 D40 2.63398 0.00057 0.00000 0.06128 0.06113 2.69511 D41 -1.63574 0.00092 0.00000 0.06134 0.06138 -1.57436 D42 0.43295 0.00096 0.00000 0.06465 0.06467 0.49762 D43 -0.87760 -0.00008 0.00000 0.03758 0.03757 -0.84003 D44 1.13586 0.00026 0.00000 0.03764 0.03782 1.17368 D45 -3.07863 0.00030 0.00000 0.04095 0.04110 -3.03753 D46 -0.70999 0.00008 0.00000 0.06007 0.06006 -0.64992 D47 -2.93336 0.00086 0.00000 0.07764 0.07775 -2.85561 D48 1.34298 0.00029 0.00000 0.07079 0.07071 1.41370 D49 1.05598 0.00017 0.00000 0.05174 0.05175 1.10773 D50 -1.16740 0.00095 0.00000 0.06931 0.06943 -1.09796 D51 3.10895 0.00038 0.00000 0.06245 0.06240 -3.11184 D52 2.86943 0.00065 0.00000 0.04702 0.04697 2.91640 D53 0.64605 0.00143 0.00000 0.06459 0.06466 0.71071 D54 -1.36079 0.00086 0.00000 0.05774 0.05762 -1.30316 D55 0.18663 -0.00080 0.00000 -0.08592 -0.08597 0.10067 D56 2.39380 -0.00039 0.00000 -0.09072 -0.09081 2.30299 D57 -1.84034 -0.00045 0.00000 -0.09422 -0.09417 -1.93451 D58 -2.02035 -0.00049 0.00000 -0.07722 -0.07715 -2.09750 D59 0.18682 -0.00008 0.00000 -0.08202 -0.08199 0.10483 D60 2.23586 -0.00014 0.00000 -0.08552 -0.08535 2.15051 D61 2.23405 -0.00043 0.00000 -0.08313 -0.08322 2.15083 D62 -1.84196 -0.00002 0.00000 -0.08793 -0.08806 -1.93002 D63 0.20708 -0.00008 0.00000 -0.09143 -0.09142 0.11566 D64 0.17186 -0.00101 0.00000 -0.05792 -0.05813 0.11373 D65 -2.97731 -0.00062 0.00000 -0.06574 -0.06581 -3.04312 D66 -0.13980 0.00104 0.00000 0.04463 0.04445 -0.09535 D67 3.00231 0.00117 0.00000 0.06136 0.06111 3.06343 Item Value Threshold Converged? Maximum Force 0.007129 0.000450 NO RMS Force 0.001185 0.000300 NO Maximum Displacement 0.218949 0.001800 NO RMS Displacement 0.058623 0.001200 NO Predicted change in Energy=-1.252443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.857828 1.086885 1.259352 2 1 0 -1.323380 1.437019 2.121588 3 6 0 -3.255602 1.072343 1.278010 4 1 0 -3.774200 1.419633 2.150908 5 6 0 -3.309948 2.861218 -0.781595 6 1 0 -3.998057 3.347998 -0.132848 7 6 0 -1.939324 2.934589 -0.733658 8 1 0 -1.357102 3.459414 -0.015284 9 6 0 -1.204275 0.942108 0.063017 10 1 0 -0.147552 1.125527 0.004669 11 6 0 -3.929794 0.887303 0.099308 12 1 0 -4.992720 1.033743 0.057065 13 6 0 -1.785386 0.048738 -1.020401 14 1 0 -1.455992 0.352300 -2.000514 15 1 0 -1.373297 -0.940913 -0.855575 16 6 0 -3.339197 -0.042788 -0.945991 17 1 0 -3.795096 0.112035 -1.912414 18 1 0 -3.609359 -1.045664 -0.632607 19 6 0 -1.418994 2.751975 -2.109297 20 6 0 -3.700690 2.585647 -2.187758 21 8 0 -0.310634 2.805003 -2.540924 22 8 0 -4.770873 2.458974 -2.693754 23 8 0 -2.517902 2.457263 -2.917685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073163 0.000000 3 C 1.397974 2.139649 0.000000 4 H 2.139643 2.451057 1.073082 0.000000 5 C 3.069588 3.795164 2.728553 3.300496 0.000000 6 H 3.410488 3.986003 2.778554 2.997373 1.063636 7 C 2.718959 3.282458 3.040946 3.739329 1.373422 8 H 2.739400 2.942353 3.312857 3.833465 2.181439 9 C 1.370880 2.120575 2.387701 3.345420 2.971567 10 H 2.121502 2.441505 3.359197 4.224384 3.692097 11 C 2.382976 3.344428 1.370442 2.125240 2.248675 12 H 3.357955 4.229532 2.123623 2.453137 2.621972 13 C 2.506047 3.465959 2.914103 3.986469 3.208015 14 H 3.365682 4.264496 3.808646 4.873150 3.349266 15 H 2.969790 3.810584 3.485464 4.513917 4.267586 16 C 2.886894 3.957700 2.489315 3.452346 2.908803 17 H 3.842322 4.913058 3.375211 4.268587 3.011998 18 H 3.345913 4.356031 2.874292 3.721937 3.921169 19 C 3.783239 4.431551 4.203349 5.046928 2.313100 20 C 4.186286 5.053852 3.807852 4.493219 1.485232 21 O 4.448352 4.963472 5.124373 5.994066 3.477683 22 O 5.098579 6.009753 4.471432 5.054141 2.439766 23 O 4.445365 5.278452 4.479516 5.324059 2.313741 6 7 8 9 10 6 H 0.000000 7 C 2.184092 0.000000 8 H 2.645917 1.063243 0.000000 9 C 3.692139 2.268252 2.523156 0.000000 10 H 4.447998 2.651091 2.628771 1.074110 0.000000 11 C 2.472565 2.974421 3.639729 2.726311 3.790919 12 H 2.526103 3.682619 4.371136 3.789558 4.846321 13 C 4.070477 2.904144 3.581396 1.519735 2.211955 14 H 4.350227 2.916633 3.688505 2.160878 2.516079 15 H 5.080005 3.918515 4.479869 2.101939 2.551988 16 C 3.548623 3.296892 4.130415 2.558517 3.529208 17 H 3.698582 3.577732 4.554982 3.362098 4.243460 18 H 4.439043 4.317596 5.074394 3.196804 4.135734 19 C 3.303507 1.482051 2.211152 2.835607 2.954784 20 C 2.211845 2.310536 3.312932 3.741563 4.423062 21 O 4.437427 2.436316 2.811086 3.324075 3.054059 22 O 2.818838 3.476472 4.452967 4.756185 5.516763 23 O 3.277131 2.309235 3.282635 3.592477 3.991520 11 12 13 14 15 11 C 0.000000 12 H 1.073798 0.000000 13 C 2.560356 3.523941 0.000000 14 H 3.288644 4.148065 1.077624 0.000000 15 H 3.284791 4.222843 1.084617 1.729198 0.000000 16 C 1.518725 2.213410 1.558281 2.194214 2.163230 17 H 2.160141 2.482478 2.199688 2.353061 2.844419 18 H 2.091587 2.590998 2.162169 2.909032 2.249592 19 C 3.828714 4.518514 2.937249 2.402424 3.900170 20 C 2.857890 3.019433 3.386299 3.171998 4.430361 21 O 4.873060 5.639932 3.476187 2.760369 4.242822 22 O 3.313422 3.106043 4.185987 3.988370 5.146034 23 O 3.682453 4.123139 3.152342 2.529767 4.136426 16 17 18 19 20 16 C 0.000000 17 H 1.079716 0.000000 18 H 1.084877 1.735704 0.000000 19 C 3.584851 3.557233 4.626054 0.000000 20 C 2.929391 2.490680 3.951361 2.289096 0.000000 21 O 4.452630 4.448435 5.417646 1.190620 3.415454 22 O 3.370933 2.659090 4.228467 3.415045 1.190534 23 O 3.288215 2.853400 4.322425 1.395688 1.395803 21 22 23 21 O 0.000000 22 O 4.476251 0.000000 23 O 2.266032 2.264074 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245418 0.875678 -0.593946 2 1 0 -2.762623 1.502352 -1.294986 3 6 0 -2.337743 -0.513725 -0.717919 4 1 0 -2.917325 -0.933682 -1.517434 5 6 0 0.351755 -0.661873 -1.153411 6 1 0 0.027515 -1.263478 -1.968434 7 6 0 0.417641 0.709475 -1.116662 8 1 0 0.117244 1.379618 -1.885529 9 6 0 -1.278049 1.411125 0.216489 10 1 0 -1.079273 2.466286 0.187618 11 6 0 -1.472041 -1.299418 -0.002826 12 1 0 -1.410884 -2.353060 -0.200664 13 6 0 -0.864463 0.690677 1.489084 14 1 0 0.142077 0.945795 1.777292 15 1 0 -1.509072 1.065221 2.276859 16 6 0 -1.052510 -0.852831 1.386807 17 1 0 -0.175190 -1.385137 1.722584 18 1 0 -1.863407 -1.144257 2.045953 19 6 0 1.510047 1.094410 -0.192026 20 6 0 1.375769 -1.190613 -0.216532 21 8 0 1.957915 2.160850 0.090279 22 8 0 1.683878 -2.306902 0.059761 23 8 0 1.983333 -0.086084 0.382758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2044664 0.8959118 0.6838207 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.5985211573 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999406 0.019337 0.000410 -0.028520 Ang= 3.95 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603360378 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0019 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 -0.000423531 -0.000358871 0.000105531 2 1 -0.000037640 0.000027716 0.000032104 3 6 0.000843163 -0.000474595 -0.000084230 4 1 -0.000076541 0.000257057 -0.000138498 5 6 -0.000892457 -0.000585589 -0.001090141 6 1 0.000524027 0.000212399 0.000029320 7 6 0.000369792 -0.000289207 -0.000795539 8 1 -0.000071151 0.000403930 -0.000369982 9 6 -0.000699630 0.000374662 -0.000032095 10 1 -0.000086762 0.000190272 -0.000252289 11 6 0.000169548 -0.000094575 0.000213939 12 1 -0.000087827 -0.000405022 0.000171284 13 6 -0.000084363 0.000432486 0.000321637 14 1 0.000327576 -0.000240456 -0.000502849 15 1 0.000011881 0.000114366 0.000408816 16 6 -0.000078341 0.000000582 0.000120718 17 1 0.000041794 0.000434441 0.000143145 18 1 -0.000308284 -0.000102622 -0.000604245 19 6 -0.000523036 0.000145675 0.000798327 20 6 0.001670200 0.000191321 0.000131508 21 8 0.000988949 -0.000016254 -0.000073554 22 8 -0.001474644 0.000076052 0.000253790 23 8 -0.000102722 -0.000293770 0.001213300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001670200 RMS 0.000486898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001319193 RMS 0.000384395 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 31 32 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12776 -0.00079 0.00396 0.01022 0.01485 Eigenvalues --- 0.01657 0.01994 0.02192 0.02373 0.03018 Eigenvalues --- 0.03363 0.03895 0.04129 0.04387 0.04450 Eigenvalues --- 0.04625 0.04913 0.05092 0.05563 0.05886 Eigenvalues --- 0.07042 0.07145 0.08240 0.08658 0.08724 Eigenvalues --- 0.09284 0.10399 0.10903 0.12907 0.13581 Eigenvalues --- 0.14167 0.15349 0.16954 0.18205 0.20384 Eigenvalues --- 0.21612 0.22722 0.23170 0.25926 0.26881 Eigenvalues --- 0.28159 0.29317 0.33146 0.33257 0.34543 Eigenvalues --- 0.37904 0.38098 0.38718 0.39823 0.39932 Eigenvalues --- 0.40095 0.40391 0.40574 0.40714 0.40824 Eigenvalues --- 0.43800 0.46051 0.50419 0.56044 0.64906 Eigenvalues --- 0.71429 0.80614 0.87861 Eigenvectors required to have negative eigenvalues: R8 R7 D8 D42 R2 1 0.63642 -0.19120 0.18350 -0.18012 0.16503 D19 D49 D9 D41 D6 1 0.15898 0.15450 -0.15341 -0.14486 0.13989 RFO step: Lambda0=5.561995929D-06 Lambda=-1.42825110D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07710551 RMS(Int)= 0.01152942 Iteration 2 RMS(Cart)= 0.01156706 RMS(Int)= 0.00125098 Iteration 3 RMS(Cart)= 0.00018950 RMS(Int)= 0.00123687 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00123687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02798 0.00002 0.00000 0.00087 0.00087 2.02886 R2 2.64179 -0.00091 0.00000 0.00972 0.01063 2.65242 R3 2.59059 -0.00022 0.00000 -0.01767 -0.01726 2.57333 R4 2.02783 0.00001 0.00000 0.00053 0.00053 2.02836 R5 2.58976 -0.00020 0.00000 -0.01825 -0.01778 2.57198 R6 2.00998 -0.00022 0.00000 -0.00152 -0.00152 2.00846 R7 2.59539 0.00027 0.00000 -0.01544 -0.01542 2.57997 R8 4.24938 -0.00004 0.00000 0.17309 0.17309 4.42247 R9 2.80668 -0.00124 0.00000 -0.02085 -0.02097 2.78571 R10 2.00924 -0.00009 0.00000 0.00103 0.00103 2.01026 R11 2.80067 -0.00112 0.00000 0.00444 0.00457 2.80524 R12 2.02977 -0.00004 0.00000 -0.00108 -0.00108 2.02869 R13 2.87188 -0.00031 0.00000 -0.00744 -0.00732 2.86456 R14 2.02918 0.00002 0.00000 0.00139 0.00139 2.03057 R15 2.86997 -0.00030 0.00000 0.00701 0.00624 2.87621 R16 2.03641 0.00049 0.00000 0.00595 0.00595 2.04236 R17 2.04963 -0.00004 0.00000 0.00028 0.00028 2.04991 R18 2.94472 -0.00007 0.00000 0.01306 0.01210 2.95682 R19 2.04037 -0.00008 0.00000 -0.00472 -0.00472 2.03565 R20 2.05012 0.00000 0.00000 0.00090 0.00090 2.05102 R21 2.24995 0.00095 0.00000 -0.00225 -0.00225 2.24770 R22 2.63747 0.00015 0.00000 -0.01017 -0.01009 2.62738 R23 2.24978 0.00121 0.00000 -0.00425 -0.00425 2.24553 R24 2.63769 -0.00004 0.00000 0.00248 0.00237 2.64005 A1 2.08359 0.00008 0.00000 -0.01081 -0.01028 2.07330 A2 2.09230 0.00012 0.00000 0.00963 0.01000 2.10231 A3 2.07970 -0.00029 0.00000 -0.00462 -0.00546 2.07424 A4 2.08369 -0.00001 0.00000 -0.00024 0.00028 2.08396 A5 2.07351 0.00003 0.00000 0.01823 0.01723 2.09074 A6 2.10086 -0.00008 0.00000 -0.00947 -0.00954 2.09132 A7 2.21415 -0.00037 0.00000 0.01717 0.01714 2.23129 A8 1.55527 0.00056 0.00000 -0.00551 -0.00543 1.54984 A9 2.08538 0.00019 0.00000 -0.00799 -0.00805 2.07733 A10 1.88421 0.00010 0.00000 -0.02356 -0.02346 1.86075 A11 1.88127 0.00015 0.00000 0.00444 0.00403 1.88529 A12 1.70671 -0.00069 0.00000 -0.00019 0.00000 1.70671 A13 2.20984 -0.00014 0.00000 0.00695 0.00685 2.21669 A14 1.88745 0.00034 0.00000 0.00022 -0.00010 1.88736 A15 2.08944 -0.00016 0.00000 -0.01680 -0.01660 2.07284 A16 2.09254 -0.00003 0.00000 0.00553 0.00639 2.09893 A17 2.09661 0.00031 0.00000 -0.02068 -0.02369 2.07293 A18 2.02400 -0.00027 0.00000 0.00418 0.00578 2.02978 A19 1.65369 0.00039 0.00000 -0.01711 -0.01469 1.63901 A20 2.09716 -0.00022 0.00000 -0.00845 -0.00910 2.08806 A21 2.07528 0.00045 0.00000 0.03631 0.03153 2.10681 A22 1.70897 0.00072 0.00000 0.01450 0.01439 1.72336 A23 1.73226 -0.00132 0.00000 -0.09646 -0.09639 1.63587 A24 2.02793 -0.00015 0.00000 0.01411 0.01390 2.04183 A25 1.94541 0.00001 0.00000 0.01424 0.01579 1.96121 A26 1.85746 -0.00010 0.00000 -0.04022 -0.03832 1.81915 A27 1.96250 -0.00004 0.00000 0.01982 0.01351 1.97601 A28 1.85367 -0.00003 0.00000 0.01276 0.01220 1.86587 A29 1.94418 0.00004 0.00000 0.00836 0.00951 1.95369 A30 1.89442 0.00012 0.00000 -0.01896 -0.01722 1.87720 A31 1.96563 -0.00049 0.00000 -0.00475 -0.01133 1.95430 A32 1.94340 0.00003 0.00000 0.00347 0.00585 1.94925 A33 1.84467 0.00023 0.00000 0.00879 0.01022 1.85489 A34 1.94966 0.00011 0.00000 0.02497 0.02629 1.97595 A35 1.89273 0.00031 0.00000 -0.01915 -0.01655 1.87618 A36 1.86081 -0.00016 0.00000 -0.01602 -0.01689 1.84391 A37 2.28874 0.00000 0.00000 -0.01093 -0.01085 2.27789 A38 1.86210 -0.00061 0.00000 -0.00596 -0.00619 1.85592 A39 2.13222 0.00061 0.00000 0.01708 0.01716 2.14937 A40 2.28978 -0.00080 0.00000 -0.01109 -0.01080 2.27899 A41 1.86422 -0.00040 0.00000 -0.00143 -0.00202 1.86221 A42 2.12902 0.00119 0.00000 0.01258 0.01287 2.14189 A43 1.92291 0.00050 0.00000 -0.00231 -0.00293 1.91998 D1 0.00940 0.00024 0.00000 -0.08004 -0.08047 -0.07106 D2 2.91303 -0.00007 0.00000 -0.04168 -0.04080 2.87223 D3 -2.88179 0.00061 0.00000 -0.05564 -0.05778 -2.93957 D4 0.02184 0.00031 0.00000 -0.01729 -0.01811 0.00373 D5 0.06084 0.00012 0.00000 0.03583 0.03597 0.09681 D6 2.79345 0.00011 0.00000 0.00626 0.00667 2.80013 D7 2.95076 -0.00026 0.00000 0.00833 0.00989 2.96065 D8 -0.59981 -0.00027 0.00000 -0.02125 -0.01940 -0.61921 D9 -1.18345 0.00116 0.00000 0.05241 0.05125 -1.13220 D10 -2.96390 0.00012 0.00000 0.04759 0.04511 -2.91879 D11 0.61958 -0.00004 0.00000 -0.06194 -0.06433 0.55526 D12 1.71778 0.00087 0.00000 0.09249 0.09248 1.81026 D13 -0.06268 -0.00018 0.00000 0.08768 0.08634 0.02367 D14 -2.76238 -0.00034 0.00000 -0.02185 -0.02309 -2.78547 D15 0.04584 -0.00005 0.00000 -0.08787 -0.08818 -0.04234 D16 -2.62974 -0.00010 0.00000 -0.06116 -0.06141 -2.69115 D17 -1.74943 -0.00070 0.00000 -0.06924 -0.06926 -1.81869 D18 1.85818 -0.00076 0.00000 -0.04253 -0.04249 1.81568 D19 2.70658 -0.00003 0.00000 -0.06107 -0.06118 2.64540 D20 0.03101 -0.00008 0.00000 -0.03436 -0.03441 -0.00341 D21 -1.29970 0.00017 0.00000 -0.02495 -0.02507 -1.32477 D22 0.81857 0.00016 0.00000 -0.03463 -0.03505 0.78352 D23 2.88337 -0.00013 0.00000 -0.03985 -0.03961 2.84376 D24 0.94706 0.00002 0.00000 -0.01430 -0.01416 0.93290 D25 3.06533 0.00001 0.00000 -0.02398 -0.02413 3.04119 D26 -1.15306 -0.00028 0.00000 -0.02921 -0.02869 -1.18175 D27 2.89521 -0.00007 0.00000 -0.01604 -0.01614 2.87908 D28 -1.26971 -0.00008 0.00000 -0.02572 -0.02611 -1.29582 D29 0.79509 -0.00037 0.00000 -0.03095 -0.03067 0.76442 D30 -0.42121 -0.00014 0.00000 0.09558 0.09537 -0.32584 D31 2.73975 0.00002 0.00000 0.09144 0.09114 2.83090 D32 -3.12371 0.00003 0.00000 0.06329 0.06337 -3.06034 D33 0.03726 0.00018 0.00000 0.05915 0.05914 0.09639 D34 1.20894 0.00016 0.00000 0.08772 0.08774 1.29667 D35 -1.91328 0.00031 0.00000 0.08357 0.08350 -1.82978 D36 3.07024 0.00013 0.00000 -0.01598 -0.01592 3.05433 D37 -0.08849 -0.00001 0.00000 -0.00243 -0.00256 -0.09105 D38 0.35689 0.00009 0.00000 0.00153 0.00140 0.35829 D39 -2.80184 -0.00005 0.00000 0.01508 0.01476 -2.78708 D40 2.69511 0.00016 0.00000 0.18758 0.18722 2.88233 D41 -1.57436 0.00007 0.00000 0.18695 0.18745 -1.38691 D42 0.49762 0.00013 0.00000 0.14953 0.15009 0.64771 D43 -0.84003 0.00019 0.00000 0.15972 0.15955 -0.68048 D44 1.17368 0.00010 0.00000 0.15909 0.15978 1.33346 D45 -3.03753 0.00016 0.00000 0.12167 0.12243 -2.91510 D46 -0.64992 -0.00002 0.00000 0.19406 0.19351 -0.45641 D47 -2.85561 0.00020 0.00000 0.16151 0.16241 -2.69320 D48 1.41370 0.00024 0.00000 0.17376 0.17370 1.58739 D49 1.10773 -0.00022 0.00000 0.12661 0.12509 1.23282 D50 -1.09796 0.00000 0.00000 0.09406 0.09399 -1.00397 D51 -3.11184 0.00004 0.00000 0.10631 0.10527 -3.00657 D52 2.91640 -0.00015 0.00000 0.09471 0.09275 3.00916 D53 0.71071 0.00007 0.00000 0.06216 0.06166 0.77237 D54 -1.30316 0.00011 0.00000 0.07441 0.07294 -1.23023 D55 0.10067 0.00001 0.00000 -0.21831 -0.21849 -0.11782 D56 2.30299 -0.00025 0.00000 -0.19726 -0.19827 2.10472 D57 -1.93451 -0.00020 0.00000 -0.21423 -0.21428 -2.14879 D58 -2.09750 -0.00001 0.00000 -0.25950 -0.25885 -2.35634 D59 0.10483 -0.00027 0.00000 -0.23846 -0.23863 -0.13380 D60 2.15051 -0.00021 0.00000 -0.25542 -0.25464 1.89587 D61 2.15083 -0.00007 0.00000 -0.26831 -0.26856 1.88228 D62 -1.93002 -0.00033 0.00000 -0.24727 -0.24834 -2.17837 D63 0.11566 -0.00027 0.00000 -0.26423 -0.26435 -0.14870 D64 0.11373 0.00016 0.00000 0.04075 0.04061 0.15433 D65 -3.04312 0.00002 0.00000 0.05250 0.05243 -2.99069 D66 -0.09535 -0.00022 0.00000 -0.06182 -0.06180 -0.15715 D67 3.06343 -0.00006 0.00000 -0.06519 -0.06532 2.99811 Item Value Threshold Converged? Maximum Force 0.001319 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.390508 0.001800 NO RMS Displacement 0.081330 0.001200 NO Predicted change in Energy=-1.373717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836502 1.112724 1.246573 2 1 0 -1.317781 1.514239 2.096506 3 6 0 -3.236606 1.023424 1.289328 4 1 0 -3.754672 1.294377 2.189494 5 6 0 -3.313080 2.878998 -0.787798 6 1 0 -4.007863 3.356370 -0.140491 7 6 0 -1.949725 2.931845 -0.738705 8 1 0 -1.354778 3.493655 -0.058964 9 6 0 -1.207408 0.999818 0.044142 10 1 0 -0.162024 1.227984 -0.043006 11 6 0 -3.936818 0.822848 0.139594 12 1 0 -5.002720 0.958717 0.136032 13 6 0 -1.775586 0.048216 -0.990005 14 1 0 -1.367297 0.220488 -1.975747 15 1 0 -1.429406 -0.929273 -0.671581 16 6 0 -3.339836 0.013748 -1.003005 17 1 0 -3.762847 0.294565 -1.953060 18 1 0 -3.644945 -1.014884 -0.839254 19 6 0 -1.427999 2.680499 -2.105555 20 6 0 -3.708722 2.598494 -2.179866 21 8 0 -0.315992 2.713632 -2.526371 22 8 0 -4.784569 2.542382 -2.681289 23 8 0 -2.530025 2.367482 -2.893357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073625 0.000000 3 C 1.403600 2.138767 0.000000 4 H 2.145104 2.448555 1.073363 0.000000 5 C 3.072242 3.763376 2.786298 3.401514 0.000000 6 H 3.416533 3.954003 2.842860 3.121658 1.062833 7 C 2.695061 3.232241 3.067744 3.809657 1.365262 8 H 2.757774 2.926689 3.385441 3.956245 2.178061 9 C 1.361745 2.118728 2.380902 3.343330 2.942328 10 H 2.116643 2.448515 3.357084 4.230317 3.634517 11 C 2.391811 3.341688 1.361035 2.111305 2.340269 12 H 3.358862 4.210800 2.110317 2.426314 2.719527 13 C 2.477735 3.447515 2.877667 3.947013 3.227709 14 H 3.376327 4.273112 3.847042 4.919556 3.502137 15 H 2.831042 3.693983 3.305172 4.305489 4.250254 16 C 2.920336 3.993388 2.506969 3.464701 2.873445 17 H 3.823329 4.885175 3.364706 4.261508 2.870439 18 H 3.485378 4.520049 2.975282 3.810256 3.908337 19 C 3.723111 4.362296 4.188339 5.077616 2.308552 20 C 4.177704 5.017925 3.839147 4.560060 1.474134 21 O 4.371495 4.879869 5.093756 6.006512 3.468792 22 O 5.114990 5.991913 4.524292 5.132517 2.421549 23 O 4.381143 5.205410 4.449786 5.337292 2.303953 6 7 8 9 10 6 H 0.000000 7 C 2.184951 0.000000 8 H 2.657885 1.063786 0.000000 9 C 3.664693 2.212829 2.500314 0.000000 10 H 4.396590 2.565739 2.560504 1.073537 0.000000 11 C 2.549947 3.027841 3.720157 2.736807 3.800862 12 H 2.610545 3.738874 4.446506 3.796647 4.851484 13 C 4.080272 2.899792 3.593741 1.515860 2.211842 14 H 4.491604 3.036602 3.793130 2.170914 2.490626 15 H 5.029635 3.896597 4.465777 2.069525 2.579752 16 C 3.516150 3.243078 4.115996 2.572179 3.534750 17 H 3.566523 3.423057 4.429512 3.319106 4.181567 18 H 4.441603 4.296575 5.116703 3.283444 4.218437 19 C 3.312699 1.484470 2.203433 2.737617 2.822517 20 C 2.196113 2.298291 3.292506 3.709252 4.361598 21 O 4.442460 2.431553 2.788479 3.215481 2.897923 22 O 2.778759 3.458562 4.420970 4.754320 5.482345 23 O 3.277220 2.301690 3.268525 3.499817 3.876904 11 12 13 14 15 11 C 0.000000 12 H 1.074532 0.000000 13 C 2.558705 3.537141 0.000000 14 H 3.382299 4.268594 1.080771 0.000000 15 H 3.164656 4.121325 1.084767 1.739729 0.000000 16 C 1.522026 2.226108 1.564684 2.209045 2.156125 17 H 2.165306 2.518470 2.222019 2.396802 2.930002 18 H 2.102520 2.586472 2.155785 2.829389 2.223524 19 C 3.845222 4.557179 2.879963 2.464181 3.884165 20 C 2.929990 3.118764 3.414192 3.343479 4.462662 21 O 4.877788 5.668646 3.405184 2.761195 4.236826 22 O 3.410698 3.239273 4.258555 4.191268 5.229573 23 O 3.682900 4.156445 3.093691 2.608357 4.125075 16 17 18 19 20 16 C 0.000000 17 H 1.077219 0.000000 18 H 1.085352 1.723113 0.000000 19 C 3.461546 3.341774 4.491573 0.000000 20 C 2.863912 2.315699 3.854583 2.283407 0.000000 21 O 4.330549 4.249868 5.275427 1.189430 3.412322 22 O 3.361232 2.574280 4.164850 3.408388 1.188284 23 O 3.125586 2.588628 4.111299 1.390350 1.397055 21 22 23 21 O 0.000000 22 O 4.474540 0.000000 23 O 2.270780 2.271240 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245234 0.812751 -0.613277 2 1 0 -2.751197 1.391128 -1.363045 3 6 0 -2.353722 -0.586137 -0.651174 4 1 0 -2.989482 -1.045716 -1.383774 5 6 0 0.384651 -0.679399 -1.157209 6 1 0 0.069047 -1.318257 -1.945795 7 6 0 0.395116 0.685693 -1.138406 8 1 0 0.119331 1.339113 -1.931265 9 6 0 -1.267193 1.375433 0.149072 10 1 0 -1.054827 2.424667 0.068512 11 6 0 -1.490513 -1.351140 0.071361 12 1 0 -1.435938 -2.408442 -0.112366 13 6 0 -0.892048 0.713015 1.459912 14 1 0 0.045976 1.079409 1.852253 15 1 0 -1.667384 1.028806 2.149730 16 6 0 -0.927354 -0.849861 1.393531 17 1 0 0.021774 -1.306030 1.620394 18 1 0 -1.609286 -1.193909 2.164627 19 6 0 1.439198 1.126659 -0.179714 20 6 0 1.418368 -1.156285 -0.220683 21 8 0 1.835587 2.216734 0.083644 22 8 0 1.797204 -2.257149 0.017228 23 8 0 1.927755 -0.026478 0.424159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2060834 0.9085427 0.6897038 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.1823058901 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.71D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.007814 -0.003077 -0.016104 Ang= 2.08 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.601857346 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003835857 0.003943717 0.003850284 2 1 0.000634845 -0.001339462 -0.000022670 3 6 -0.000294836 -0.004056966 0.003682540 4 1 0.000572351 0.002673357 -0.000683938 5 6 -0.001800394 0.005965278 -0.000616699 6 1 0.001408912 -0.000264613 0.001962709 7 6 0.001434793 0.004092811 -0.000707556 8 1 -0.000466585 -0.001433968 0.001721545 9 6 0.004689142 -0.001599431 -0.000229605 10 1 0.000560248 -0.000798690 -0.000050619 11 6 0.001266531 0.000615911 -0.005319461 12 1 0.000332421 -0.002055245 -0.001025622 13 6 -0.002163798 -0.003178845 -0.000859105 14 1 -0.001026256 0.000431291 0.001373310 15 1 0.000331339 -0.000844797 -0.002874454 16 6 0.000286398 -0.002978246 0.005126773 17 1 0.001418050 -0.000048495 -0.000159967 18 1 -0.000566662 0.000177982 0.000469700 19 6 -0.003277011 0.002665520 0.001812467 20 6 0.002028444 -0.000727470 0.005138693 21 8 0.002044325 -0.001564784 -0.002076946 22 8 -0.004055601 -0.000935020 -0.005262477 23 8 0.000479201 0.001260165 -0.005248904 ------------------------------------------------------------------- Cartesian Forces: Max 0.005965278 RMS 0.002465145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009255947 RMS 0.002246626 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 18 33 34 37 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.12704 -0.00021 0.00482 0.01198 0.01451 Eigenvalues --- 0.01737 0.01973 0.02065 0.02279 0.03103 Eigenvalues --- 0.03503 0.03902 0.04047 0.04345 0.04405 Eigenvalues --- 0.04592 0.04956 0.05133 0.05616 0.05873 Eigenvalues --- 0.07021 0.07204 0.08223 0.08706 0.08789 Eigenvalues --- 0.09284 0.10506 0.11007 0.12948 0.13553 Eigenvalues --- 0.14236 0.15279 0.17024 0.18138 0.20438 Eigenvalues --- 0.21762 0.22770 0.23219 0.26065 0.26802 Eigenvalues --- 0.28348 0.29576 0.33112 0.33344 0.34843 Eigenvalues --- 0.37908 0.38111 0.38777 0.39824 0.39930 Eigenvalues --- 0.40092 0.40395 0.40578 0.40717 0.40825 Eigenvalues --- 0.43863 0.46411 0.50444 0.56083 0.64863 Eigenvalues --- 0.71566 0.80642 0.87871 Eigenvectors required to have negative eigenvalues: R8 R7 D8 D42 R2 1 0.64647 -0.19423 0.18281 -0.17487 0.16251 D49 D19 D6 D38 D9 1 0.16057 0.15906 0.15057 -0.14974 -0.14093 RFO step: Lambda0=7.840564062D-04 Lambda=-3.72650626D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14792355 RMS(Int)= 0.01165670 Iteration 2 RMS(Cart)= 0.02855530 RMS(Int)= 0.00055437 Iteration 3 RMS(Cart)= 0.00036479 RMS(Int)= 0.00051156 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00051156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02886 -0.00021 0.00000 -0.00109 -0.00109 2.02777 R2 2.65242 0.00028 0.00000 -0.00136 -0.00138 2.65104 R3 2.57333 0.00441 0.00000 0.00075 0.00072 2.57405 R4 2.02836 -0.00017 0.00000 -0.00061 -0.00061 2.02775 R5 2.57198 0.00340 0.00000 0.00984 0.00984 2.58182 R6 2.00846 0.00016 0.00000 0.00120 0.00120 2.00966 R7 2.57997 0.00076 0.00000 0.00714 0.00725 2.58722 R8 4.42247 0.00867 0.00000 -0.11365 -0.11365 4.30882 R9 2.78571 0.00368 0.00000 0.01196 0.01239 2.79810 R10 2.01026 0.00008 0.00000 -0.00177 -0.00177 2.00849 R11 2.80524 0.00204 0.00000 -0.00498 -0.00531 2.79993 R12 2.02869 0.00038 0.00000 0.00006 0.00006 2.02875 R13 2.86456 0.00321 0.00000 -0.00018 -0.00020 2.86436 R14 2.03057 -0.00059 0.00000 -0.00059 -0.00059 2.02998 R15 2.87621 -0.00153 0.00000 -0.00148 -0.00145 2.87476 R16 2.04236 -0.00157 0.00000 -0.00036 -0.00036 2.04200 R17 2.04991 0.00002 0.00000 0.00070 0.00070 2.05061 R18 2.95682 -0.00125 0.00000 -0.01047 -0.01045 2.94637 R19 2.03565 -0.00043 0.00000 -0.00097 -0.00097 2.03468 R20 2.05102 0.00006 0.00000 -0.00203 -0.00203 2.04899 R21 2.24770 0.00260 0.00000 0.00244 0.00244 2.25014 R22 2.62738 0.00059 0.00000 0.01226 0.01196 2.63934 R23 2.24553 0.00594 0.00000 0.00129 0.00129 2.24682 R24 2.64005 0.00088 0.00000 -0.00516 -0.00507 2.63498 A1 2.07330 0.00088 0.00000 0.01078 0.01057 2.08387 A2 2.10231 -0.00001 0.00000 -0.00048 -0.00076 2.10155 A3 2.07424 -0.00027 0.00000 0.00019 -0.00013 2.07412 A4 2.08396 -0.00029 0.00000 0.00316 0.00292 2.08688 A5 2.09074 0.00076 0.00000 -0.00956 -0.00982 2.08092 A6 2.09132 -0.00039 0.00000 -0.00068 -0.00092 2.09039 A7 2.23129 -0.00041 0.00000 -0.04056 -0.04174 2.18955 A8 1.54984 -0.00335 0.00000 0.09615 0.09708 1.64692 A9 2.07733 0.00068 0.00000 0.01947 0.02145 2.09878 A10 1.86075 0.00335 0.00000 -0.00227 -0.00243 1.85833 A11 1.88529 -0.00063 0.00000 0.00918 0.00806 1.89335 A12 1.70671 0.00127 0.00000 -0.08109 -0.08062 1.62610 A13 2.21669 -0.00004 0.00000 -0.01066 -0.01040 2.20628 A14 1.88736 -0.00074 0.00000 -0.00456 -0.00558 1.88178 A15 2.07284 0.00088 0.00000 0.01719 0.01792 2.09076 A16 2.09893 0.00107 0.00000 -0.00333 -0.00332 2.09560 A17 2.07293 -0.00113 0.00000 0.00184 0.00171 2.07463 A18 2.02978 0.00011 0.00000 -0.00020 -0.00009 2.02968 A19 1.63901 -0.00046 0.00000 -0.02898 -0.02884 1.61016 A20 2.08806 0.00115 0.00000 0.00813 0.00753 2.09559 A21 2.10681 -0.00180 0.00000 -0.00660 -0.00677 2.10004 A22 1.72336 -0.00589 0.00000 -0.00232 -0.00186 1.72150 A23 1.63587 0.00926 0.00000 0.08962 0.08981 1.72568 A24 2.04183 -0.00031 0.00000 -0.02009 -0.02120 2.02062 A25 1.96121 0.00026 0.00000 -0.02272 -0.02278 1.93843 A26 1.81915 0.00091 0.00000 0.02528 0.02543 1.84458 A27 1.97601 -0.00021 0.00000 -0.01533 -0.01571 1.96030 A28 1.86587 -0.00058 0.00000 -0.00541 -0.00534 1.86052 A29 1.95369 -0.00004 0.00000 0.00404 0.00358 1.95727 A30 1.87720 -0.00033 0.00000 0.01855 0.01866 1.89585 A31 1.95430 0.00241 0.00000 0.01046 0.01020 1.96450 A32 1.94925 -0.00091 0.00000 0.00543 0.00531 1.95457 A33 1.85489 -0.00033 0.00000 0.00160 0.00132 1.85622 A34 1.97595 -0.00042 0.00000 -0.04011 -0.04002 1.93594 A35 1.87618 -0.00147 0.00000 0.02161 0.02163 1.89781 A36 1.84391 0.00056 0.00000 0.00429 0.00447 1.84839 A37 2.27789 0.00082 0.00000 0.00629 0.00696 2.28485 A38 1.85592 0.00192 0.00000 0.00619 0.00473 1.86064 A39 2.14937 -0.00275 0.00000 -0.01253 -0.01188 2.13750 A40 2.27899 0.00299 0.00000 0.00430 0.00443 2.28342 A41 1.86221 0.00104 0.00000 -0.00802 -0.00829 1.85391 A42 2.14189 -0.00401 0.00000 0.00368 0.00382 2.14571 A43 1.91998 -0.00154 0.00000 0.01058 0.00911 1.92909 D1 -0.07106 -0.00003 0.00000 0.04274 0.04286 -0.02820 D2 2.87223 0.00040 0.00000 0.00221 0.00238 2.87461 D3 -2.93957 -0.00247 0.00000 0.00079 0.00066 -2.93891 D4 0.00373 -0.00204 0.00000 -0.03973 -0.03982 -0.03609 D5 0.09681 -0.00104 0.00000 -0.03975 -0.03965 0.05716 D6 2.80013 -0.00089 0.00000 -0.04410 -0.04397 2.75616 D7 2.96065 0.00158 0.00000 0.00471 0.00482 2.96547 D8 -0.61921 0.00173 0.00000 0.00037 0.00049 -0.61872 D9 -1.13220 -0.00863 0.00000 -0.05720 -0.05725 -1.18945 D10 -2.91879 -0.00172 0.00000 -0.03877 -0.03915 -2.95794 D11 0.55526 0.00168 0.00000 0.02931 0.02938 0.58464 D12 1.81026 -0.00819 0.00000 -0.09746 -0.09737 1.71288 D13 0.02367 -0.00127 0.00000 -0.07903 -0.07928 -0.05561 D14 -2.78547 0.00213 0.00000 -0.01095 -0.01075 -2.79622 D15 -0.04234 0.00089 0.00000 -0.03094 -0.03207 -0.07441 D16 -2.69115 0.00045 0.00000 -0.04054 -0.04170 -2.73285 D17 -1.81869 0.00274 0.00000 -0.13984 -0.13953 -1.95822 D18 1.81568 0.00230 0.00000 -0.14945 -0.14915 1.66653 D19 2.64540 0.00019 0.00000 -0.05154 -0.05153 2.59387 D20 -0.00341 -0.00025 0.00000 -0.06114 -0.06116 -0.06456 D21 -1.32477 0.00111 0.00000 0.24684 0.24531 -1.07946 D22 0.78352 0.00118 0.00000 0.24842 0.24666 1.03019 D23 2.84376 0.00188 0.00000 0.24622 0.24519 3.08895 D24 0.93290 0.00016 0.00000 0.23857 0.23891 1.17182 D25 3.04119 0.00024 0.00000 0.24015 0.24027 -3.00172 D26 -1.18175 0.00093 0.00000 0.23794 0.23880 -0.94296 D27 2.87908 0.00085 0.00000 0.21747 0.21838 3.09745 D28 -1.29582 0.00092 0.00000 0.21905 0.21973 -1.07609 D29 0.76442 0.00162 0.00000 0.21685 0.21826 0.98268 D30 -0.32584 0.00045 0.00000 -0.03470 -0.03520 -0.36104 D31 2.83090 -0.00085 0.00000 -0.03137 -0.03205 2.79885 D32 -3.06034 0.00137 0.00000 0.00175 0.00204 -3.05830 D33 0.09639 0.00007 0.00000 0.00508 0.00519 0.10159 D34 1.29667 -0.00260 0.00000 0.03401 0.03384 1.33051 D35 -1.82978 -0.00390 0.00000 0.03734 0.03699 -1.79279 D36 3.05433 0.00080 0.00000 0.11344 0.11323 -3.11563 D37 -0.09105 0.00032 0.00000 0.09617 0.09567 0.00462 D38 0.35829 0.00066 0.00000 0.11324 0.11307 0.47137 D39 -2.78708 0.00017 0.00000 0.09598 0.09551 -2.69157 D40 2.88233 -0.00078 0.00000 0.01205 0.01231 2.89464 D41 -1.38691 -0.00082 0.00000 0.00940 0.00940 -1.37751 D42 0.64771 -0.00077 0.00000 0.03929 0.03923 0.68694 D43 -0.68048 -0.00038 0.00000 0.00706 0.00732 -0.67316 D44 1.33346 -0.00042 0.00000 0.00442 0.00441 1.33787 D45 -2.91510 -0.00037 0.00000 0.03430 0.03424 -2.88086 D46 -0.45641 -0.00092 0.00000 0.01087 0.01099 -0.44542 D47 -2.69320 -0.00159 0.00000 0.05219 0.05244 -2.64076 D48 1.58739 -0.00160 0.00000 0.04344 0.04364 1.63103 D49 1.23282 0.00390 0.00000 0.03035 0.03046 1.26328 D50 -1.00397 0.00324 0.00000 0.07167 0.07192 -0.93206 D51 -3.00657 0.00322 0.00000 0.06292 0.06311 -2.94345 D52 3.00916 0.00211 0.00000 0.07209 0.07154 3.08070 D53 0.77237 0.00144 0.00000 0.11341 0.11299 0.88536 D54 -1.23023 0.00143 0.00000 0.10465 0.10419 -1.12604 D55 -0.11782 0.00042 0.00000 -0.04040 -0.04035 -0.15818 D56 2.10472 0.00086 0.00000 -0.05758 -0.05750 2.04721 D57 -2.14879 0.00037 0.00000 -0.06122 -0.06138 -2.21017 D58 -2.35634 0.00027 0.00000 0.00054 0.00067 -2.35568 D59 -0.13380 0.00071 0.00000 -0.01664 -0.01649 -0.15029 D60 1.89587 0.00023 0.00000 -0.02028 -0.02036 1.87551 D61 1.88228 0.00120 0.00000 -0.00656 -0.00652 1.87575 D62 -2.17837 0.00165 0.00000 -0.02373 -0.02367 -2.20204 D63 -0.14870 0.00116 0.00000 -0.02738 -0.02755 -0.17624 D64 0.15433 -0.00038 0.00000 -0.09224 -0.09262 0.06171 D65 -2.99069 -0.00081 0.00000 -0.10788 -0.10831 -3.09900 D66 -0.15715 0.00031 0.00000 0.05787 0.05759 -0.09956 D67 2.99811 -0.00093 0.00000 0.06085 0.06042 3.05853 Item Value Threshold Converged? Maximum Force 0.009256 0.000450 NO RMS Force 0.002247 0.000300 NO Maximum Displacement 0.536458 0.001800 NO RMS Displacement 0.169041 0.001200 NO Predicted change in Energy=-2.291032D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900633 1.121370 1.296822 2 1 0 -1.442521 1.509923 2.185973 3 6 0 -3.298899 1.033804 1.224472 4 1 0 -3.892419 1.331395 2.067436 5 6 0 -3.287835 2.921813 -0.711011 6 1 0 -3.842330 3.432373 0.039209 7 6 0 -1.923228 2.911875 -0.821333 8 1 0 -1.237649 3.457212 -0.219474 9 6 0 -1.173054 0.972411 0.154966 10 1 0 -0.122654 1.194235 0.153659 11 6 0 -3.893487 0.844854 0.008997 12 1 0 -4.958503 0.943911 -0.090394 13 6 0 -1.653463 -0.008321 -0.896167 14 1 0 -1.140634 0.146124 -1.834681 15 1 0 -1.357693 -0.989398 -0.539058 16 6 0 -3.203523 0.014484 -1.062759 17 1 0 -3.478965 0.328085 -2.055271 18 1 0 -3.580275 -0.996541 -0.955314 19 6 0 -1.584556 2.607437 -2.231272 20 6 0 -3.869072 2.714549 -2.056988 21 8 0 -0.530396 2.476936 -2.769353 22 8 0 -4.999136 2.728540 -2.426316 23 8 0 -2.796276 2.453277 -2.908529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073047 0.000000 3 C 1.402872 2.144134 0.000000 4 H 2.145966 2.459253 1.073040 0.000000 5 C 3.032708 3.713642 2.703849 3.258024 0.000000 6 H 3.269940 3.750132 2.730073 2.920671 1.063469 7 C 2.773626 3.352677 3.099184 3.836746 1.369096 8 H 2.862666 3.101626 3.493800 4.098397 2.175206 9 C 1.362128 2.118141 2.380510 3.343854 3.003729 10 H 2.115027 2.443769 3.355727 4.229951 3.708173 11 C 2.388812 3.344963 1.366243 2.115159 2.280128 12 H 3.362504 4.226624 2.119255 2.437809 2.662404 13 C 2.479212 3.442259 2.879339 3.948507 3.360229 14 H 3.366751 4.256377 3.847662 4.919727 3.684774 15 H 2.849662 3.698593 3.312350 4.313320 4.364927 16 C 2.913819 3.986443 2.505901 3.465106 2.929744 17 H 3.789058 4.850979 3.359640 4.263132 2.927625 18 H 3.518360 4.551927 2.992147 3.828021 3.936840 19 C 3.841321 4.553765 4.166229 5.043155 2.304601 20 C 4.202500 5.034083 3.730681 4.350234 1.480691 21 O 4.499876 5.130531 5.069308 6.000833 3.469605 22 O 5.103476 5.950441 4.369347 4.834320 2.430674 23 O 4.501236 5.355047 4.398777 5.217316 2.300052 6 7 8 9 10 6 H 0.000000 7 C 2.166657 0.000000 8 H 2.617613 1.062847 0.000000 9 C 3.631783 2.297269 2.513685 0.000000 10 H 4.342619 2.672632 2.550197 1.073567 0.000000 11 C 2.588200 2.973878 3.732303 2.727332 3.789746 12 H 2.730400 3.690536 4.492004 3.793500 4.848470 13 C 4.183831 2.933585 3.555381 1.515754 2.211707 14 H 4.648662 3.047738 3.685323 2.154646 2.467451 15 H 5.104886 3.952144 4.459695 2.089128 2.602581 16 C 3.647516 3.176841 4.053168 2.554073 3.516140 17 H 3.762377 3.258664 4.264397 3.258456 4.110281 18 H 4.546760 4.247290 5.085791 3.302152 4.240809 19 C 3.306531 1.481658 2.211288 2.921777 3.134038 20 C 2.215858 2.313459 3.294297 3.898244 4.608032 21 O 4.446323 2.433914 2.821885 3.350858 3.218008 22 O 2.812898 3.474305 4.421527 4.938210 5.726293 23 O 3.277502 2.308444 3.266224 3.769990 4.255636 11 12 13 14 15 11 C 0.000000 12 H 1.074221 0.000000 13 C 2.562214 3.532606 0.000000 14 H 3.386086 4.272602 1.080582 0.000000 15 H 3.177278 4.111547 1.085135 1.736423 0.000000 16 C 1.521258 2.211173 1.559154 2.206515 2.165440 17 H 2.167967 2.535551 2.188413 2.355751 2.921380 18 H 2.102079 2.532381 2.166260 2.833870 2.261236 19 C 3.668333 4.328302 2.937592 2.532275 3.981492 20 C 2.786512 2.861732 3.697358 3.753745 4.725501 21 O 4.657607 5.397696 3.308566 2.584315 4.204058 22 O 3.271312 2.939912 4.585335 4.680486 5.535785 23 O 3.507543 3.859443 3.378623 3.035994 4.419947 16 17 18 19 20 16 C 0.000000 17 H 1.076705 0.000000 18 H 1.084278 1.724762 0.000000 19 C 3.272596 2.969042 4.312728 0.000000 20 C 2.953269 2.418139 3.881918 2.293657 0.000000 21 O 4.015189 3.717732 4.965636 1.190720 3.422087 22 O 3.528401 2.865446 4.248911 3.422289 1.188968 23 O 3.085520 2.389677 4.041157 1.396677 1.394374 21 22 23 21 O 0.000000 22 O 4.488944 0.000000 23 O 2.270273 2.271760 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.371945 0.270016 -0.770485 2 1 0 -2.978693 0.547404 -1.610928 3 6 0 -2.138545 -1.088184 -0.508061 4 1 0 -2.589917 -1.833653 -1.134123 5 6 0 0.473413 -0.724653 -1.104987 6 1 0 0.206106 -1.415919 -1.867656 7 6 0 0.345799 0.636056 -1.186272 8 1 0 0.025837 1.190113 -2.034971 9 6 0 -1.613779 1.202729 -0.129685 10 1 0 -1.660002 2.232335 -0.430220 11 6 0 -1.132643 -1.439115 0.347291 12 1 0 -0.830087 -2.466553 0.429637 13 6 0 -1.182554 0.939136 1.299326 14 1 0 -0.399220 1.619850 1.600447 15 1 0 -2.046722 1.169628 1.913822 16 6 0 -0.788276 -0.551061 1.533461 17 1 0 0.248205 -0.635232 1.812593 18 1 0 -1.354709 -0.933045 2.375422 19 6 0 1.305958 1.239254 -0.232564 20 6 0 1.576240 -1.037501 -0.167786 21 8 0 1.519570 2.377562 0.043913 22 8 0 2.068817 -2.076745 0.133846 23 8 0 1.978763 0.179809 0.380311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024834 0.8972660 0.6847511 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.5881982153 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.86D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995251 0.066034 0.005605 -0.071298 Ang= 11.17 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602759469 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0019 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 -0.001490583 0.001348797 0.001898101 2 1 -0.000374378 0.000760552 -0.000067086 3 6 -0.000283202 -0.001194870 0.000914764 4 1 0.000375051 0.000826397 0.000100468 5 6 0.003827567 0.004657947 -0.001658182 6 1 -0.002052751 -0.002208231 -0.000060109 7 6 -0.003433680 0.002774943 -0.001286050 8 1 0.001254236 -0.002464074 0.001853565 9 6 0.004158488 -0.003507673 0.001206411 10 1 0.000196490 0.000055561 -0.000074018 11 6 -0.000758294 -0.003203940 0.001430780 12 1 0.000190181 0.000787543 -0.000131618 13 6 -0.000307436 0.000312373 -0.000808656 14 1 -0.001651256 0.000592304 0.000121311 15 1 0.000102437 -0.000108427 -0.000435228 16 6 0.000953687 0.000613127 -0.001095787 17 1 -0.000688740 0.000573626 -0.000366000 18 1 0.000329030 -0.000189617 0.001069876 19 6 -0.001274566 -0.000036990 0.002728182 20 6 0.003848638 0.000215791 0.004221944 21 8 0.000022085 0.000513806 -0.002099701 22 8 -0.002665431 -0.000103632 -0.003115769 23 8 -0.000277576 -0.001015315 -0.004347197 ------------------------------------------------------------------- Cartesian Forces: Max 0.004657947 RMS 0.001820725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003500011 RMS 0.001059976 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 26 28 35 36 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.12209 0.00131 0.00497 0.01194 0.01449 Eigenvalues --- 0.01791 0.01981 0.02164 0.02319 0.03097 Eigenvalues --- 0.03464 0.03925 0.04115 0.04312 0.04501 Eigenvalues --- 0.04657 0.04972 0.05121 0.05610 0.05869 Eigenvalues --- 0.07069 0.07216 0.08242 0.08729 0.08840 Eigenvalues --- 0.09297 0.10533 0.11018 0.13006 0.13623 Eigenvalues --- 0.14228 0.15344 0.17080 0.18067 0.20467 Eigenvalues --- 0.21865 0.22782 0.23201 0.26186 0.26880 Eigenvalues --- 0.28429 0.29614 0.33121 0.33371 0.34824 Eigenvalues --- 0.37907 0.38116 0.38787 0.39825 0.39931 Eigenvalues --- 0.40095 0.40396 0.40579 0.40717 0.40826 Eigenvalues --- 0.43892 0.46588 0.50487 0.56075 0.64959 Eigenvalues --- 0.71656 0.80688 0.87979 Eigenvectors required to have negative eigenvalues: R8 R7 D8 D42 R2 1 -0.64437 0.19422 -0.18010 0.17048 -0.16347 D19 D49 D6 D38 R3 1 -0.16282 -0.15776 -0.15173 0.14473 0.14393 RFO step: Lambda0=2.503862738D-04 Lambda=-1.66617824D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08084120 RMS(Int)= 0.00232322 Iteration 2 RMS(Cart)= 0.00347820 RMS(Int)= 0.00032453 Iteration 3 RMS(Cart)= 0.00000483 RMS(Int)= 0.00032452 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02777 0.00006 0.00000 0.00012 0.00012 2.02789 R2 2.65104 0.00074 0.00000 -0.00548 -0.00519 2.64585 R3 2.57405 0.00246 0.00000 0.01618 0.01644 2.59049 R4 2.02775 0.00010 0.00000 0.00020 0.00020 2.02795 R5 2.58182 0.00191 0.00000 0.00571 0.00575 2.58757 R6 2.00966 -0.00003 0.00000 -0.00047 -0.00047 2.00919 R7 2.58722 -0.00187 0.00000 0.00730 0.00728 2.59449 R8 4.30882 0.00312 0.00000 -0.03862 -0.03862 4.27020 R9 2.79810 0.00134 0.00000 0.00722 0.00730 2.80540 R10 2.00849 0.00059 0.00000 0.00072 0.00072 2.00921 R11 2.79993 0.00145 0.00000 0.00330 0.00321 2.80314 R12 2.02875 0.00020 0.00000 0.00066 0.00066 2.02941 R13 2.86436 0.00125 0.00000 0.00251 0.00257 2.86693 R14 2.02998 -0.00010 0.00000 -0.00076 -0.00076 2.02923 R15 2.87476 -0.00051 0.00000 0.00101 0.00072 2.87548 R16 2.04200 -0.00080 0.00000 -0.00305 -0.00305 2.03895 R17 2.05061 -0.00002 0.00000 -0.00054 -0.00054 2.05007 R18 2.94637 0.00005 0.00000 0.00075 0.00046 2.94683 R19 2.03468 0.00068 0.00000 0.00338 0.00338 2.03806 R20 2.04899 0.00017 0.00000 0.00084 0.00084 2.04983 R21 2.25014 0.00091 0.00000 -0.00117 -0.00117 2.24896 R22 2.63934 -0.00022 0.00000 -0.00238 -0.00240 2.63694 R23 2.24682 0.00350 0.00000 0.00112 0.00112 2.24795 R24 2.63498 0.00011 0.00000 0.00590 0.00596 2.64094 A1 2.08387 -0.00002 0.00000 -0.00179 -0.00168 2.08219 A2 2.10155 0.00046 0.00000 -0.00789 -0.00781 2.09374 A3 2.07412 -0.00040 0.00000 0.00504 0.00468 2.07879 A4 2.08688 -0.00073 0.00000 -0.00508 -0.00480 2.08208 A5 2.08092 0.00091 0.00000 -0.00577 -0.00634 2.07458 A6 2.09039 -0.00013 0.00000 0.00689 0.00704 2.09743 A7 2.18955 0.00161 0.00000 0.02968 0.02956 2.21911 A8 1.64692 -0.00244 0.00000 -0.05124 -0.05092 1.59600 A9 2.09878 -0.00058 0.00000 -0.02134 -0.02079 2.07799 A10 1.85833 0.00004 0.00000 0.00646 0.00647 1.86480 A11 1.89335 -0.00076 0.00000 -0.00503 -0.00548 1.88788 A12 1.62610 0.00206 0.00000 0.04222 0.04238 1.66847 A13 2.20628 0.00071 0.00000 0.00167 0.00174 2.20802 A14 1.88178 -0.00029 0.00000 0.00030 -0.00001 1.88177 A15 2.09076 -0.00015 0.00000 -0.00139 -0.00115 2.08960 A16 2.09560 0.00054 0.00000 -0.00411 -0.00386 2.09175 A17 2.07463 -0.00049 0.00000 0.00764 0.00695 2.08158 A18 2.02968 0.00046 0.00000 0.00079 0.00116 2.03085 A19 1.61016 0.00163 0.00000 0.02034 0.02052 1.63068 A20 2.09559 -0.00016 0.00000 0.00566 0.00592 2.10150 A21 2.10004 -0.00044 0.00000 -0.00942 -0.01005 2.08999 A22 1.72150 -0.00164 0.00000 -0.00977 -0.00988 1.71162 A23 1.72568 -0.00010 0.00000 -0.00146 -0.00153 1.72415 A24 2.02062 0.00060 0.00000 0.00000 0.00032 2.02095 A25 1.93843 0.00042 0.00000 0.00574 0.00627 1.94469 A26 1.84458 -0.00034 0.00000 0.00338 0.00384 1.84842 A27 1.96030 0.00092 0.00000 0.00307 0.00153 1.96182 A28 1.86052 0.00042 0.00000 -0.00095 -0.00119 1.85933 A29 1.95727 -0.00094 0.00000 -0.00797 -0.00752 1.94975 A30 1.89585 -0.00051 0.00000 -0.00303 -0.00266 1.89319 A31 1.96450 0.00051 0.00000 0.00599 0.00410 1.96860 A32 1.95457 -0.00096 0.00000 -0.01495 -0.01433 1.94024 A33 1.85622 0.00004 0.00000 -0.00511 -0.00460 1.85162 A34 1.93594 0.00093 0.00000 0.01139 0.01198 1.94792 A35 1.89781 -0.00101 0.00000 -0.00525 -0.00469 1.89312 A36 1.84839 0.00042 0.00000 0.00744 0.00710 1.85549 A37 2.28485 0.00111 0.00000 0.00092 0.00107 2.28592 A38 1.86064 0.00164 0.00000 0.00632 0.00600 1.86664 A39 2.13750 -0.00275 0.00000 -0.00710 -0.00695 2.13054 A40 2.28342 0.00144 0.00000 0.00796 0.00798 2.29139 A41 1.85391 0.00189 0.00000 0.00646 0.00641 1.86033 A42 2.14571 -0.00333 0.00000 -0.01434 -0.01432 2.13139 A43 1.92909 -0.00246 0.00000 -0.00649 -0.00672 1.92237 D1 -0.02820 -0.00017 0.00000 0.02097 0.02086 -0.00735 D2 2.87461 0.00008 0.00000 0.00329 0.00344 2.87805 D3 -2.93891 -0.00042 0.00000 0.04431 0.04400 -2.89491 D4 -0.03609 -0.00017 0.00000 0.02663 0.02658 -0.00951 D5 0.05716 -0.00002 0.00000 0.01160 0.01160 0.06876 D6 2.75616 0.00135 0.00000 0.02269 0.02275 2.77891 D7 2.96547 0.00016 0.00000 -0.01114 -0.01085 2.95462 D8 -0.61872 0.00154 0.00000 -0.00005 0.00030 -0.61842 D9 -1.18945 -0.00138 0.00000 0.01069 0.01054 -1.17890 D10 -2.95794 -0.00043 0.00000 0.00903 0.00870 -2.94925 D11 0.58464 -0.00058 0.00000 0.01978 0.01937 0.60400 D12 1.71288 -0.00121 0.00000 -0.00869 -0.00869 1.70419 D13 -0.05561 -0.00026 0.00000 -0.01035 -0.01054 -0.06615 D14 -2.79622 -0.00041 0.00000 0.00040 0.00013 -2.79609 D15 -0.07441 0.00033 0.00000 0.04788 0.04764 -0.02677 D16 -2.73285 -0.00015 0.00000 0.04710 0.04683 -2.68602 D17 -1.95822 0.00269 0.00000 0.09511 0.09514 -1.86307 D18 1.66653 0.00221 0.00000 0.09433 0.09434 1.76087 D19 2.59387 0.00065 0.00000 0.04744 0.04735 2.64122 D20 -0.06456 0.00018 0.00000 0.04666 0.04654 -0.01802 D21 -1.07946 -0.00031 0.00000 -0.09442 -0.09499 -1.17445 D22 1.03019 -0.00037 0.00000 -0.08590 -0.08626 0.94393 D23 3.08895 -0.00019 0.00000 -0.08879 -0.08881 3.00015 D24 1.17182 0.00039 0.00000 -0.08237 -0.08260 1.08922 D25 -3.00172 0.00033 0.00000 -0.07385 -0.07387 -3.07559 D26 -0.94296 0.00052 0.00000 -0.07674 -0.07642 -1.01937 D27 3.09745 0.00029 0.00000 -0.07241 -0.07238 3.02507 D28 -1.07609 0.00023 0.00000 -0.06389 -0.06365 -1.13974 D29 0.98268 0.00041 0.00000 -0.06678 -0.06620 0.91648 D30 -0.36104 0.00108 0.00000 -0.00733 -0.00740 -0.36844 D31 2.79885 0.00090 0.00000 -0.01184 -0.01202 2.78682 D32 -3.05830 0.00007 0.00000 -0.02291 -0.02279 -3.08109 D33 0.10159 -0.00011 0.00000 -0.02742 -0.02741 0.07418 D34 1.33051 -0.00061 0.00000 -0.04462 -0.04464 1.28587 D35 -1.79279 -0.00079 0.00000 -0.04913 -0.04926 -1.84205 D36 -3.11563 -0.00037 0.00000 -0.05625 -0.05632 3.11124 D37 0.00462 -0.00001 0.00000 -0.04899 -0.04920 -0.04457 D38 0.47137 -0.00109 0.00000 -0.05793 -0.05797 0.41339 D39 -2.69157 -0.00074 0.00000 -0.05066 -0.05086 -2.74242 D40 2.89464 -0.00158 0.00000 -0.07874 -0.07892 2.81572 D41 -1.37751 -0.00106 0.00000 -0.07515 -0.07505 -1.45256 D42 0.68694 -0.00138 0.00000 -0.07507 -0.07506 0.61188 D43 -0.67316 -0.00022 0.00000 -0.06938 -0.06947 -0.74263 D44 1.33787 0.00029 0.00000 -0.06579 -0.06560 1.27227 D45 -2.88086 -0.00003 0.00000 -0.06571 -0.06561 -2.94647 D46 -0.44542 0.00039 0.00000 -0.09251 -0.09256 -0.53798 D47 -2.64076 -0.00050 0.00000 -0.10059 -0.10037 -2.74113 D48 1.63103 -0.00053 0.00000 -0.09880 -0.09891 1.53212 D49 1.26328 0.00216 0.00000 -0.07159 -0.07171 1.19157 D50 -0.93206 0.00127 0.00000 -0.07967 -0.07952 -1.01158 D51 -2.94345 0.00123 0.00000 -0.07788 -0.07806 -3.02151 D52 3.08070 0.00040 0.00000 -0.08357 -0.08375 2.99695 D53 0.88536 -0.00049 0.00000 -0.09164 -0.09156 0.79380 D54 -1.12604 -0.00052 0.00000 -0.08985 -0.09009 -1.21613 D55 -0.15818 0.00051 0.00000 0.10906 0.10903 -0.04915 D56 2.04721 0.00038 0.00000 0.10285 0.10267 2.14989 D57 -2.21017 0.00081 0.00000 0.11519 0.11530 -2.09487 D58 -2.35568 -0.00004 0.00000 0.10528 0.10543 -2.25025 D59 -0.15029 -0.00017 0.00000 0.09907 0.09907 -0.05122 D60 1.87551 0.00026 0.00000 0.11141 0.11170 1.98721 D61 1.87575 0.00032 0.00000 0.11310 0.11296 1.98871 D62 -2.20204 0.00018 0.00000 0.10689 0.10660 -2.09544 D63 -0.17624 0.00062 0.00000 0.11922 0.11923 -0.05701 D64 0.06171 -0.00017 0.00000 0.03175 0.03180 0.09351 D65 -3.09900 0.00020 0.00000 0.03836 0.03824 -3.06076 D66 -0.09956 0.00023 0.00000 -0.00441 -0.00435 -0.10390 D67 3.05853 0.00001 0.00000 -0.00874 -0.00871 3.04982 Item Value Threshold Converged? Maximum Force 0.003500 0.000450 NO RMS Force 0.001060 0.000300 NO Maximum Displacement 0.265209 0.001800 NO RMS Displacement 0.081116 0.001200 NO Predicted change in Energy=-9.760960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.888291 1.109527 1.288288 2 1 0 -1.400963 1.492248 2.164418 3 6 0 -3.286557 1.045682 1.254661 4 1 0 -3.847874 1.374193 2.108266 5 6 0 -3.294525 2.886686 -0.735855 6 1 0 -3.914334 3.380110 -0.026770 7 6 0 -1.922468 2.893981 -0.784711 8 1 0 -1.268899 3.416677 -0.128900 9 6 0 -1.186241 0.973140 0.118805 10 1 0 -0.134585 1.189697 0.098354 11 6 0 -3.911000 0.859838 0.050307 12 1 0 -4.974410 0.982103 -0.035130 13 6 0 -1.699454 0.024342 -0.947977 14 1 0 -1.264621 0.241961 -1.911164 15 1 0 -1.345061 -0.961119 -0.664836 16 6 0 -3.257111 -0.010546 -1.012826 17 1 0 -3.619308 0.239242 -1.997494 18 1 0 -3.586608 -1.024955 -0.815267 19 6 0 -1.517125 2.656300 -2.191678 20 6 0 -3.805572 2.669510 -2.112650 21 8 0 -0.440307 2.609396 -2.696255 22 8 0 -4.913979 2.645945 -2.543852 23 8 0 -2.687907 2.456390 -2.924120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073111 0.000000 3 C 1.400126 2.140687 0.000000 4 H 2.140649 2.450400 1.073144 0.000000 5 C 3.038576 3.733847 2.711367 3.268463 0.000000 6 H 3.315083 3.831757 2.736005 2.930272 1.063218 7 C 2.735465 3.306688 3.071805 3.792922 1.372946 8 H 2.777591 2.996694 3.406875 3.978412 2.180011 9 C 1.370826 2.121346 2.388881 3.347101 2.972703 10 H 2.120815 2.442104 3.360463 4.226381 3.682513 11 C 2.384595 3.342109 1.369283 2.122202 2.259692 12 H 3.360328 4.227030 2.125195 2.452950 2.634477 13 C 2.492823 3.454106 2.900628 3.972207 3.283636 14 H 3.373147 4.265228 3.841436 4.910291 3.535030 15 H 2.897820 3.745238 3.388380 4.405433 4.314053 16 C 2.902302 3.974739 2.501596 3.465215 2.910682 17 H 3.814469 4.879814 3.367132 4.265867 2.950623 18 H 3.444595 4.471228 2.943156 3.790939 3.923335 19 C 3.826281 4.510441 4.195500 5.056253 2.309036 20 C 4.204270 5.045928 3.774251 4.415400 1.484553 21 O 4.496982 5.079076 5.114301 6.018360 3.473704 22 O 5.118658 5.986660 4.431483 4.939244 2.439148 23 O 4.494197 5.336573 4.450920 5.276512 2.311200 6 7 8 9 10 6 H 0.000000 7 C 2.185939 0.000000 8 H 2.647659 1.063227 0.000000 9 C 3.641042 2.246776 2.457451 0.000000 10 H 4.370363 2.623150 2.509533 1.073916 0.000000 11 C 2.521452 2.964667 3.681065 2.727974 3.791098 12 H 2.621883 3.678519 4.434722 3.791306 4.846114 13 C 4.124984 2.882919 3.516277 1.517112 2.213973 14 H 4.518838 2.955481 3.640784 2.159060 2.492658 15 H 5.084738 3.899944 4.411136 2.093006 2.583354 16 C 3.591768 3.204620 4.059578 2.556703 3.524978 17 H 3.719657 3.376055 4.371746 3.307135 4.176031 18 H 4.487063 4.257741 5.056775 3.259852 4.201886 19 C 3.310187 1.483358 2.212429 2.877646 3.050670 20 C 2.206281 2.315143 3.305788 3.836399 4.533710 21 O 4.448485 2.435527 2.815951 3.340406 3.149420 22 O 2.806063 3.479258 4.439891 4.876889 5.651948 23 O 3.279028 2.313969 3.278565 3.703299 4.154433 11 12 13 14 15 11 C 0.000000 12 H 1.073820 0.000000 13 C 2.566235 3.532129 0.000000 14 H 3.351486 4.222541 1.078965 0.000000 15 H 3.226663 4.164711 1.084848 1.734129 0.000000 16 C 1.521641 2.211416 1.559396 2.200179 2.163474 17 H 2.159563 2.497803 2.198524 2.356270 2.896384 18 H 2.099260 2.561814 2.163327 2.863160 2.247495 19 C 3.739573 4.405275 2.916717 2.443661 3.930212 20 C 2.822128 2.920550 3.576186 3.519946 4.618629 21 O 4.759229 5.503432 3.365179 2.626901 4.206402 22 O 3.305421 3.010931 4.444411 4.415569 5.410987 23 O 3.590564 3.968360 3.285884 2.820553 4.311260 16 17 18 19 20 16 C 0.000000 17 H 1.078495 0.000000 18 H 1.084722 1.731163 0.000000 19 C 3.395484 3.209213 4.441723 0.000000 20 C 2.948410 2.440114 3.921762 2.289849 0.000000 21 O 4.199097 4.026405 5.161960 1.190099 3.416024 22 O 3.485140 2.786916 4.269125 3.415077 1.189562 23 O 3.172194 2.577186 4.168295 1.395408 1.397527 21 22 23 21 O 0.000000 22 O 4.476417 0.000000 23 O 2.264296 2.266260 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344800 0.517045 -0.711995 2 1 0 -2.922095 0.936157 -1.513646 3 6 0 -2.247913 -0.874567 -0.592073 4 1 0 -2.758155 -1.499384 -1.299812 5 6 0 0.407256 -0.706403 -1.114863 6 1 0 0.110425 -1.376451 -1.885161 7 6 0 0.352507 0.665171 -1.142530 8 1 0 0.023408 1.268895 -1.953494 9 6 0 -1.476095 1.309171 -0.006976 10 1 0 -1.421659 2.361022 -0.216602 11 6 0 -1.278940 -1.402284 0.218816 12 1 0 -1.064779 -2.454285 0.196050 13 6 0 -1.032606 0.874354 1.377177 14 1 0 -0.133385 1.386849 1.681999 15 1 0 -1.816103 1.195945 2.055121 16 6 0 -0.882422 -0.673368 1.494296 17 1 0 0.110000 -0.953300 1.810348 18 1 0 -1.558720 -1.026859 2.265197 19 6 0 1.390977 1.179638 -0.216649 20 6 0 1.497706 -1.107576 -0.190808 21 8 0 1.715648 2.292914 0.050823 22 8 0 1.931697 -2.178084 0.093308 23 8 0 1.992286 0.069461 0.377572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2055235 0.8952598 0.6823842 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.5100882690 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998969 -0.027523 -0.003119 0.035972 Ang= -5.20 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603335795 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0019 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 -0.001713398 0.000425256 0.000035723 2 1 -0.000159185 -0.000252033 0.000302493 3 6 0.003491421 0.000452819 0.000809733 4 1 -0.000123097 -0.000328077 0.000026369 5 6 -0.002744944 -0.001662095 -0.003006390 6 1 0.000792693 0.000203291 0.000665747 7 6 0.000081024 0.001066754 0.001275703 8 1 -0.000074452 0.000959370 -0.000628635 9 6 -0.000981884 0.000040888 0.000038225 10 1 0.000084631 -0.000604821 -0.000249419 11 6 0.000854841 -0.000068534 -0.002143186 12 1 -0.000139797 -0.000019448 0.000507579 13 6 -0.000620443 -0.000824541 0.000512631 14 1 0.000364126 0.000076903 0.000078493 15 1 0.000020368 -0.000175529 -0.000576466 16 6 -0.001011176 0.000718005 0.000559278 17 1 0.000397278 -0.000154656 -0.000544247 18 1 -0.000123258 0.000175332 0.000008260 19 6 -0.001746708 0.000606380 0.000504811 20 6 0.004199375 0.000587209 0.000635710 21 8 0.002298185 -0.000185281 -0.000666416 22 8 -0.002552979 -0.000216846 -0.000164774 23 8 -0.000592621 -0.000820345 0.002018777 ------------------------------------------------------------------- Cartesian Forces: Max 0.004199375 RMS 0.001153081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002442834 RMS 0.000706393 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 18 25 26 28 30 37 38 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.11238 0.00097 0.00412 0.01266 0.01339 Eigenvalues --- 0.01807 0.01952 0.02259 0.02388 0.03096 Eigenvalues --- 0.03460 0.03931 0.04142 0.04318 0.04536 Eigenvalues --- 0.04871 0.05052 0.05160 0.05619 0.05937 Eigenvalues --- 0.07146 0.07295 0.08164 0.08740 0.08897 Eigenvalues --- 0.09346 0.10532 0.11009 0.12965 0.13581 Eigenvalues --- 0.14172 0.15363 0.17189 0.18296 0.20431 Eigenvalues --- 0.21971 0.22736 0.23155 0.26133 0.27379 Eigenvalues --- 0.28407 0.29628 0.33124 0.33473 0.34639 Eigenvalues --- 0.37912 0.38114 0.38781 0.39826 0.39931 Eigenvalues --- 0.40096 0.40399 0.40581 0.40718 0.40825 Eigenvalues --- 0.43880 0.46728 0.50575 0.56269 0.64939 Eigenvalues --- 0.71589 0.80709 0.88114 Eigenvectors required to have negative eigenvalues: R8 R7 D8 R2 D42 1 -0.65801 0.19436 -0.17958 -0.17283 0.17153 D19 D49 D6 R3 D9 1 -0.15451 -0.15213 -0.14572 0.14527 0.14188 RFO step: Lambda0=3.093737820D-07 Lambda=-6.06326964D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04806664 RMS(Int)= 0.00091944 Iteration 2 RMS(Cart)= 0.00119750 RMS(Int)= 0.00014515 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00014515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02789 0.00008 0.00000 0.00013 0.00013 2.02802 R2 2.64585 -0.00215 0.00000 -0.00155 -0.00136 2.64449 R3 2.59049 0.00023 0.00000 -0.00591 -0.00583 2.58466 R4 2.02795 -0.00002 0.00000 0.00026 0.00026 2.02821 R5 2.58757 0.00124 0.00000 0.00547 0.00557 2.59314 R6 2.00919 0.00008 0.00000 0.00139 0.00139 2.01058 R7 2.59449 0.00005 0.00000 -0.00152 -0.00149 2.59300 R8 4.27020 0.00017 0.00000 -0.02541 -0.02541 4.24479 R9 2.80540 -0.00201 0.00000 -0.01004 -0.01003 2.79537 R10 2.00921 0.00004 0.00000 -0.00008 -0.00008 2.00913 R11 2.80314 -0.00066 0.00000 -0.00730 -0.00730 2.79584 R12 2.02941 -0.00003 0.00000 0.00020 0.00020 2.02961 R13 2.86693 -0.00009 0.00000 0.00375 0.00367 2.87060 R14 2.02923 0.00010 0.00000 0.00032 0.00032 2.02954 R15 2.87548 -0.00073 0.00000 -0.00945 -0.00951 2.86597 R16 2.03895 0.00009 0.00000 -0.00004 -0.00004 2.03891 R17 2.05007 0.00002 0.00000 0.00004 0.00004 2.05010 R18 2.94683 -0.00088 0.00000 0.00248 0.00229 2.94912 R19 2.03806 0.00033 0.00000 0.00198 0.00198 2.04005 R20 2.04983 -0.00013 0.00000 -0.00021 -0.00021 2.04961 R21 2.24896 0.00237 0.00000 0.00337 0.00337 2.25234 R22 2.63694 0.00000 0.00000 0.00042 0.00040 2.63734 R23 2.24795 0.00244 0.00000 0.00470 0.00470 2.25265 R24 2.64094 -0.00072 0.00000 -0.00647 -0.00649 2.63445 A1 2.08219 -0.00014 0.00000 -0.00041 -0.00032 2.08188 A2 2.09374 0.00045 0.00000 0.00288 0.00296 2.09670 A3 2.07879 -0.00019 0.00000 -0.00328 -0.00347 2.07533 A4 2.08208 0.00023 0.00000 0.00050 0.00058 2.08267 A5 2.07458 0.00006 0.00000 0.00338 0.00321 2.07779 A6 2.09743 -0.00019 0.00000 -0.00472 -0.00463 2.09280 A7 2.21911 -0.00144 0.00000 -0.02621 -0.02616 2.19295 A8 1.59600 0.00005 0.00000 -0.00010 0.00006 1.59606 A9 2.07799 0.00086 0.00000 0.02428 0.02425 2.10225 A10 1.86480 0.00217 0.00000 0.01923 0.01929 1.88409 A11 1.88788 0.00040 0.00000 -0.00274 -0.00278 1.88510 A12 1.66847 -0.00194 0.00000 -0.00635 -0.00632 1.66215 A13 2.20802 -0.00007 0.00000 0.00466 0.00468 2.21270 A14 1.88177 0.00002 0.00000 0.00391 0.00377 1.88554 A15 2.08960 0.00008 0.00000 -0.00143 -0.00144 2.08817 A16 2.09175 0.00017 0.00000 0.00737 0.00756 2.09931 A17 2.08158 0.00047 0.00000 0.01118 0.01076 2.09234 A18 2.03085 -0.00073 0.00000 -0.01289 -0.01277 2.01808 A19 1.63068 0.00030 0.00000 0.00919 0.00927 1.63995 A20 2.10150 0.00031 0.00000 -0.00513 -0.00502 2.09649 A21 2.08999 -0.00008 0.00000 -0.00702 -0.00742 2.08258 A22 1.71162 -0.00101 0.00000 -0.01269 -0.01276 1.69886 A23 1.72415 0.00114 0.00000 0.01891 0.01896 1.74311 A24 2.02095 -0.00038 0.00000 0.00588 0.00600 2.02695 A25 1.94469 0.00000 0.00000 -0.00599 -0.00574 1.93895 A26 1.84842 0.00027 0.00000 0.00522 0.00546 1.85388 A27 1.96182 -0.00040 0.00000 0.00457 0.00377 1.96559 A28 1.85933 -0.00024 0.00000 -0.00657 -0.00666 1.85267 A29 1.94975 0.00035 0.00000 0.00440 0.00470 1.95445 A30 1.89319 0.00002 0.00000 -0.00217 -0.00205 1.89115 A31 1.96860 0.00019 0.00000 -0.00335 -0.00414 1.96446 A32 1.94024 0.00016 0.00000 0.01137 0.01166 1.95190 A33 1.85162 -0.00001 0.00000 -0.00524 -0.00506 1.84655 A34 1.94792 -0.00003 0.00000 -0.00133 -0.00105 1.94687 A35 1.89312 -0.00036 0.00000 -0.00205 -0.00192 1.89120 A36 1.85549 0.00002 0.00000 0.00021 0.00010 1.85559 A37 2.28592 0.00003 0.00000 0.00317 0.00323 2.28915 A38 1.86664 -0.00085 0.00000 -0.00631 -0.00645 1.86019 A39 2.13054 0.00082 0.00000 0.00312 0.00318 2.13373 A40 2.29139 -0.00068 0.00000 -0.00629 -0.00623 2.28516 A41 1.86033 -0.00030 0.00000 0.00069 0.00055 1.86088 A42 2.13139 0.00098 0.00000 0.00556 0.00563 2.13701 A43 1.92237 0.00063 0.00000 0.00068 0.00043 1.92280 D1 -0.00735 -0.00011 0.00000 0.00834 0.00836 0.00101 D2 2.87805 0.00027 0.00000 0.00404 0.00406 2.88212 D3 -2.89491 -0.00074 0.00000 0.01148 0.01150 -2.88341 D4 -0.00951 -0.00035 0.00000 0.00717 0.00721 -0.00231 D5 0.06876 0.00002 0.00000 0.00938 0.00932 0.07809 D6 2.77891 -0.00038 0.00000 0.02088 0.02100 2.79990 D7 2.95462 0.00057 0.00000 0.00572 0.00566 2.96028 D8 -0.61842 0.00016 0.00000 0.01722 0.01733 -0.60109 D9 -1.17890 -0.00136 0.00000 -0.01190 -0.01189 -1.19080 D10 -2.94925 -0.00041 0.00000 -0.00170 -0.00167 -2.95091 D11 0.60400 0.00013 0.00000 0.01435 0.01428 0.61828 D12 1.70419 -0.00090 0.00000 -0.01544 -0.01542 1.68877 D13 -0.06615 0.00005 0.00000 -0.00524 -0.00520 -0.07135 D14 -2.79609 0.00058 0.00000 0.01080 0.01075 -2.78534 D15 -0.02677 -0.00020 0.00000 0.02351 0.02338 -0.00339 D16 -2.68602 -0.00029 0.00000 0.00854 0.00837 -2.67765 D17 -1.86307 -0.00139 0.00000 0.02058 0.02067 -1.84241 D18 1.76087 -0.00149 0.00000 0.00561 0.00566 1.76652 D19 2.64122 -0.00025 0.00000 0.02104 0.02113 2.66235 D20 -0.01802 -0.00034 0.00000 0.00607 0.00612 -0.01191 D21 -1.17445 -0.00014 0.00000 -0.02686 -0.02693 -1.20138 D22 0.94393 0.00007 0.00000 -0.03223 -0.03224 0.91169 D23 3.00015 -0.00031 0.00000 -0.02470 -0.02471 2.97543 D24 1.08922 -0.00107 0.00000 -0.04981 -0.04980 1.03942 D25 -3.07559 -0.00085 0.00000 -0.05518 -0.05510 -3.13069 D26 -1.01937 -0.00123 0.00000 -0.04766 -0.04758 -1.06695 D27 3.02507 -0.00086 0.00000 -0.05079 -0.05086 2.97422 D28 -1.13974 -0.00064 0.00000 -0.05616 -0.05616 -1.19590 D29 0.91648 -0.00102 0.00000 -0.04864 -0.04864 0.86784 D30 -0.36844 -0.00030 0.00000 -0.00567 -0.00574 -0.37418 D31 2.78682 -0.00006 0.00000 -0.00193 -0.00202 2.78480 D32 -3.08109 0.00046 0.00000 0.01178 0.01182 -3.06927 D33 0.07418 0.00071 0.00000 0.01552 0.01554 0.08972 D34 1.28587 -0.00122 0.00000 -0.00586 -0.00588 1.27999 D35 -1.84205 -0.00098 0.00000 -0.00212 -0.00216 -1.84421 D36 3.11124 0.00027 0.00000 -0.02309 -0.02310 3.08814 D37 -0.04457 -0.00013 0.00000 -0.02542 -0.02540 -0.06997 D38 0.41339 0.00023 0.00000 -0.03871 -0.03871 0.37469 D39 -2.74242 -0.00017 0.00000 -0.04104 -0.04100 -2.78342 D40 2.81572 0.00025 0.00000 -0.05441 -0.05453 2.76119 D41 -1.45256 0.00011 0.00000 -0.06224 -0.06221 -1.51477 D42 0.61188 0.00009 0.00000 -0.05912 -0.05920 0.55268 D43 -0.74263 0.00006 0.00000 -0.03865 -0.03878 -0.78141 D44 1.27227 -0.00007 0.00000 -0.04648 -0.04646 1.22581 D45 -2.94647 -0.00010 0.00000 -0.04336 -0.04345 -2.98992 D46 -0.53798 0.00014 0.00000 -0.05638 -0.05630 -0.59427 D47 -2.74113 -0.00009 0.00000 -0.06110 -0.06101 -2.80214 D48 1.53212 -0.00019 0.00000 -0.06408 -0.06409 1.46803 D49 1.19157 0.00116 0.00000 -0.03588 -0.03589 1.15568 D50 -1.01158 0.00092 0.00000 -0.04061 -0.04061 -1.05219 D51 -3.02151 0.00082 0.00000 -0.04359 -0.04369 -3.06520 D52 2.99695 0.00050 0.00000 -0.03869 -0.03860 2.95835 D53 0.79380 0.00026 0.00000 -0.04342 -0.04332 0.75048 D54 -1.21613 0.00017 0.00000 -0.04640 -0.04640 -1.26253 D55 -0.04915 -0.00002 0.00000 0.07607 0.07604 0.02689 D56 2.14989 0.00032 0.00000 0.08762 0.08757 2.23746 D57 -2.09487 0.00011 0.00000 0.08585 0.08592 -2.00895 D58 -2.25025 0.00002 0.00000 0.07695 0.07696 -2.17329 D59 -0.05122 0.00036 0.00000 0.08851 0.08850 0.03728 D60 1.98721 0.00015 0.00000 0.08673 0.08685 2.07406 D61 1.98871 0.00010 0.00000 0.08377 0.08366 2.07237 D62 -2.09544 0.00044 0.00000 0.09533 0.09520 -2.00024 D63 -0.05701 0.00023 0.00000 0.09356 0.09355 0.03653 D64 0.09351 0.00062 0.00000 0.03586 0.03583 0.12933 D65 -3.06076 0.00025 0.00000 0.03380 0.03380 -3.02696 D66 -0.10390 -0.00084 0.00000 -0.03249 -0.03257 -0.13647 D67 3.04982 -0.00061 0.00000 -0.02907 -0.02913 3.02069 Item Value Threshold Converged? Maximum Force 0.002443 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.165395 0.001800 NO RMS Displacement 0.048057 0.001200 NO Predicted change in Energy=-3.451710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875617 1.095362 1.280007 2 1 0 -1.376531 1.469504 2.153307 3 6 0 -3.274253 1.056330 1.254902 4 1 0 -3.825217 1.401917 2.108686 5 6 0 -3.304314 2.883491 -0.748895 6 1 0 -3.933926 3.383802 -0.052276 7 6 0 -1.933163 2.932968 -0.766525 8 1 0 -1.307039 3.473009 -0.098178 9 6 0 -1.188966 0.950125 0.106068 10 1 0 -0.132641 1.140787 0.069353 11 6 0 -3.914346 0.876495 0.054502 12 1 0 -4.976677 1.017554 -0.016245 13 6 0 -1.729300 0.033869 -0.978387 14 1 0 -1.325675 0.295240 -1.944250 15 1 0 -1.352709 -0.958114 -0.752359 16 6 0 -3.288763 -0.024085 -0.993208 17 1 0 -3.683459 0.172034 -1.978687 18 1 0 -3.595574 -1.032395 -0.737168 19 6 0 -1.483894 2.689882 -2.155041 20 6 0 -3.770339 2.623880 -2.128602 21 8 0 -0.394412 2.689998 -2.638382 22 8 0 -4.870664 2.568070 -2.583744 23 8 0 -2.629722 2.410626 -2.901265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073183 0.000000 3 C 1.399406 2.139905 0.000000 4 H 2.140473 2.450025 1.073284 0.000000 5 C 3.058599 3.760118 2.711942 3.260701 0.000000 6 H 3.353889 3.881933 2.749729 2.934185 1.063956 7 C 2.751073 3.313153 3.066995 3.767071 1.372156 8 H 2.806400 3.014638 3.397218 3.937116 2.181759 9 C 1.367741 2.120406 2.383175 3.341319 2.990579 10 H 2.122667 2.449119 3.358927 4.226368 3.710264 11 C 2.388762 3.346214 1.372232 2.122188 2.246246 12 H 3.361979 4.227561 2.124986 2.447229 2.610612 13 C 2.499704 3.463091 2.901704 3.974222 3.263998 14 H 3.367264 4.262799 3.822407 4.888633 3.470292 15 H 2.936105 3.786396 3.432115 4.457423 4.308910 16 C 2.901318 3.973410 2.494294 3.455866 2.917864 17 H 3.839260 4.907007 3.377207 4.270752 3.001356 18 H 3.399205 4.420237 2.904197 3.751998 3.926720 19 C 3.807295 4.479142 4.183490 5.031899 2.308388 20 C 4.188670 5.039607 3.761837 4.410308 1.479245 21 O 4.482254 5.041274 5.110775 5.997018 3.474928 22 O 5.105658 5.987943 4.423696 4.946895 2.433025 23 O 4.447655 5.291965 4.418514 5.248458 2.304641 6 7 8 9 10 6 H 0.000000 7 C 2.171740 0.000000 8 H 2.628802 1.063186 0.000000 9 C 3.671874 2.290614 2.533890 0.000000 10 H 4.415391 2.674413 2.616589 1.074022 0.000000 11 C 2.509656 2.971237 3.682831 2.726862 3.790959 12 H 2.586070 3.673514 4.416131 3.790285 4.846360 13 C 4.115836 2.913970 3.575018 1.519056 2.207340 14 H 4.463380 2.951895 3.675125 2.156704 2.488549 15 H 5.099513 3.934164 4.479385 2.098830 2.563038 16 C 3.593784 3.260858 4.118006 2.562545 3.528040 17 H 3.753565 3.486492 4.481085 3.342772 4.212038 18 H 4.481780 4.299834 5.093560 3.230046 4.167145 19 C 3.302393 1.479496 2.207997 2.868161 3.028780 20 C 2.217064 2.307813 3.303254 3.802458 4.501490 21 O 4.438183 2.435290 2.810450 3.345217 3.130560 22 O 2.819792 3.473377 4.438060 4.838154 5.614706 23 O 3.280969 2.305461 3.276499 3.640452 4.083194 11 12 13 14 15 11 C 0.000000 12 H 1.073988 0.000000 13 C 2.559551 3.526870 0.000000 14 H 3.321760 4.191510 1.078944 0.000000 15 H 3.252507 4.192645 1.084869 1.729807 0.000000 16 C 1.516606 2.211000 1.560609 2.204578 2.163035 17 H 2.164124 2.497698 2.199643 2.361252 2.865923 18 H 2.090985 2.574775 2.162887 2.893459 2.244146 19 C 3.752006 4.423874 2.915330 2.409103 3.910576 20 C 2.800006 2.915062 3.492419 3.381262 4.535379 21 O 4.788565 5.538034 3.404781 2.661566 4.217124 22 O 3.276631 3.001230 4.343675 4.259302 5.306972 23 O 3.569367 3.971421 3.187035 2.662945 4.194874 16 17 18 19 20 16 C 0.000000 17 H 1.079545 0.000000 18 H 1.084610 1.731976 0.000000 19 C 3.460206 3.347947 4.508314 0.000000 20 C 2.921088 2.457961 3.915990 2.287550 0.000000 21 O 4.295359 4.194421 5.264813 1.191885 3.414839 22 O 3.428044 2.741630 4.242528 3.415968 1.192051 23 O 3.162726 2.640607 4.179782 1.395620 1.394092 21 22 23 21 O 0.000000 22 O 4.478246 0.000000 23 O 2.267987 2.268795 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.316084 0.648021 -0.672733 2 1 0 -2.875909 1.139697 -1.445114 3 6 0 -2.271182 -0.750378 -0.644417 4 1 0 -2.796333 -1.308539 -1.395822 5 6 0 0.394744 -0.689813 -1.138178 6 1 0 0.087120 -1.319155 -1.938989 7 6 0 0.392500 0.682260 -1.153153 8 1 0 0.090171 1.309587 -1.956535 9 6 0 -1.417732 1.353735 0.079363 10 1 0 -1.319356 2.415452 -0.049486 11 6 0 -1.326708 -1.371062 0.133876 12 1 0 -1.158684 -2.427459 0.037724 13 6 0 -0.963293 0.810065 1.423029 14 1 0 -0.018175 1.240002 1.716334 15 1 0 -1.690333 1.154483 2.150854 16 6 0 -0.932023 -0.749795 1.459902 17 1 0 0.020545 -1.119128 1.808651 18 1 0 -1.671568 -1.089433 2.176907 19 6 0 1.428908 1.152315 -0.207735 20 6 0 1.443866 -1.135151 -0.195214 21 8 0 1.804903 2.250833 0.061480 22 8 0 1.835588 -2.227276 0.078286 23 8 0 1.951326 0.014357 0.408614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2003312 0.9011051 0.6873379 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2273458386 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999690 -0.017429 0.001105 0.017768 Ang= -2.86 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603398179 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0019 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 -0.000885619 0.001010409 -0.000451905 2 1 0.000065254 -0.000549825 0.000112567 3 6 -0.001285652 0.000708539 -0.001825067 4 1 0.000101988 -0.000311949 0.000160199 5 6 0.002609759 0.002092794 0.002126843 6 1 -0.001192490 -0.000811953 -0.001248076 7 6 0.000289876 -0.000001601 -0.000530932 8 1 -0.000026082 -0.000788354 0.000861522 9 6 0.000722988 -0.001790438 -0.000826375 10 1 -0.000193722 0.000910742 0.000310633 11 6 0.000299578 0.000075412 0.003877429 12 1 -0.000049056 -0.000417449 0.000288133 13 6 -0.000200219 0.000185782 0.000162618 14 1 -0.000518767 -0.000360546 -0.000188489 15 1 0.000220553 0.000191876 0.000325653 16 6 0.001569153 -0.000167299 -0.001189978 17 1 0.000030885 0.000631525 0.000352273 18 1 -0.000170378 -0.000063228 -0.000218553 19 6 0.001717756 -0.000046857 0.000402461 20 6 -0.002868107 -0.000087114 -0.001325391 21 8 -0.001301323 -0.000299047 0.000135373 22 8 0.001710863 -0.000465771 0.000212362 23 8 -0.000647237 0.000354353 -0.001523298 ------------------------------------------------------------------- Cartesian Forces: Max 0.003877429 RMS 0.001049459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002373499 RMS 0.000514433 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 24 25 30 32 37 38 40 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.11336 0.00065 0.00312 0.01039 0.01296 Eigenvalues --- 0.01785 0.01987 0.02184 0.02484 0.03110 Eigenvalues --- 0.03304 0.03908 0.04281 0.04455 0.04531 Eigenvalues --- 0.04957 0.05074 0.05142 0.05613 0.06091 Eigenvalues --- 0.07141 0.07261 0.08159 0.08798 0.08922 Eigenvalues --- 0.09384 0.10495 0.10993 0.12939 0.13564 Eigenvalues --- 0.14162 0.15386 0.17145 0.18405 0.20484 Eigenvalues --- 0.22022 0.22757 0.23197 0.26089 0.27368 Eigenvalues --- 0.28452 0.29768 0.33140 0.33445 0.34640 Eigenvalues --- 0.37925 0.38114 0.38777 0.39830 0.39932 Eigenvalues --- 0.40096 0.40398 0.40580 0.40718 0.40827 Eigenvalues --- 0.43889 0.46767 0.50632 0.55754 0.64853 Eigenvalues --- 0.71564 0.80700 0.88289 Eigenvectors required to have negative eigenvalues: R8 R7 D8 D42 R2 1 -0.66014 0.19353 -0.18103 0.17310 -0.17104 D49 D19 R3 D9 D6 1 -0.15349 -0.15263 0.14744 0.14095 -0.13981 RFO step: Lambda0=1.563574241D-06 Lambda=-4.30311083D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04092418 RMS(Int)= 0.00054926 Iteration 2 RMS(Cart)= 0.00109746 RMS(Int)= 0.00005822 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00005822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02802 -0.00007 0.00000 -0.00004 -0.00004 2.02798 R2 2.64449 -0.00016 0.00000 -0.00235 -0.00234 2.64216 R3 2.58466 0.00043 0.00000 0.00297 0.00298 2.58763 R4 2.02821 -0.00003 0.00000 -0.00018 -0.00018 2.02803 R5 2.59314 -0.00237 0.00000 -0.00316 -0.00316 2.58999 R6 2.01058 -0.00049 0.00000 -0.00042 -0.00042 2.01016 R7 2.59300 0.00016 0.00000 0.00230 0.00228 2.59528 R8 4.24479 0.00035 0.00000 0.03357 0.03357 4.27836 R9 2.79537 0.00188 0.00000 0.00136 0.00131 2.79668 R10 2.00913 0.00013 0.00000 0.00001 0.00001 2.00914 R11 2.79584 0.00057 0.00000 0.00729 0.00732 2.80317 R12 2.02961 -0.00004 0.00000 -0.00010 -0.00010 2.02950 R13 2.87060 -0.00049 0.00000 -0.00111 -0.00111 2.86949 R14 2.02954 -0.00003 0.00000 0.00015 0.00015 2.02970 R15 2.86597 0.00102 0.00000 0.00454 0.00453 2.87050 R16 2.03891 -0.00011 0.00000 -0.00002 -0.00002 2.03889 R17 2.05010 -0.00003 0.00000 -0.00024 -0.00024 2.04986 R18 2.94912 -0.00065 0.00000 -0.00285 -0.00286 2.94626 R19 2.04005 -0.00022 0.00000 -0.00135 -0.00135 2.03869 R20 2.04961 0.00006 0.00000 0.00041 0.00041 2.05003 R21 2.25234 -0.00124 0.00000 -0.00048 -0.00048 2.25186 R22 2.63734 0.00097 0.00000 -0.00174 -0.00170 2.63564 R23 2.25265 -0.00164 0.00000 -0.00065 -0.00065 2.25200 R24 2.63445 0.00007 0.00000 0.00382 0.00380 2.63826 A1 2.08188 -0.00024 0.00000 0.00195 0.00194 2.08381 A2 2.09670 -0.00019 0.00000 0.00001 -0.00001 2.09668 A3 2.07533 0.00046 0.00000 0.00049 0.00047 2.07580 A4 2.08267 0.00000 0.00000 0.00135 0.00131 2.08398 A5 2.07779 -0.00032 0.00000 0.00117 0.00114 2.07893 A6 2.09280 0.00035 0.00000 0.00096 0.00093 2.09373 A7 2.19295 0.00104 0.00000 0.01309 0.01294 2.20589 A8 1.59606 -0.00021 0.00000 -0.02091 -0.02075 1.57531 A9 2.10225 -0.00083 0.00000 -0.01208 -0.01186 2.09039 A10 1.88409 -0.00119 0.00000 -0.00993 -0.00997 1.87412 A11 1.88510 0.00007 0.00000 -0.00127 -0.00133 1.88378 A12 1.66215 0.00074 0.00000 0.03423 0.03435 1.69650 A13 2.21270 -0.00008 0.00000 -0.00114 -0.00110 2.21159 A14 1.88554 -0.00023 0.00000 0.00072 0.00061 1.88616 A15 2.08817 0.00038 0.00000 -0.00177 -0.00171 2.08645 A16 2.09931 -0.00039 0.00000 -0.00326 -0.00326 2.09605 A17 2.09234 -0.00010 0.00000 -0.00356 -0.00357 2.08877 A18 2.01808 0.00065 0.00000 0.00555 0.00555 2.02363 A19 1.63995 0.00018 0.00000 0.00810 0.00811 1.64806 A20 2.09649 -0.00020 0.00000 -0.00472 -0.00485 2.09164 A21 2.08258 0.00028 0.00000 0.00302 0.00301 2.08559 A22 1.69886 0.00068 0.00000 0.01779 0.01781 1.71667 A23 1.74311 -0.00107 0.00000 -0.02825 -0.02822 1.71488 A24 2.02695 0.00000 0.00000 0.00247 0.00260 2.02955 A25 1.93895 0.00039 0.00000 0.00614 0.00615 1.94510 A26 1.85388 0.00006 0.00000 -0.00481 -0.00479 1.84909 A27 1.96559 -0.00045 0.00000 0.00086 0.00082 1.96642 A28 1.85267 -0.00001 0.00000 0.00342 0.00342 1.85609 A29 1.95445 -0.00020 0.00000 -0.00769 -0.00768 1.94677 A30 1.89115 0.00024 0.00000 0.00232 0.00233 1.89348 A31 1.96446 0.00033 0.00000 0.00044 0.00038 1.96484 A32 1.95190 -0.00020 0.00000 -0.00959 -0.00957 1.94233 A33 1.84655 -0.00026 0.00000 0.00671 0.00672 1.85327 A34 1.94687 -0.00009 0.00000 0.00197 0.00196 1.94883 A35 1.89120 0.00009 0.00000 0.00231 0.00231 1.89351 A36 1.85559 0.00013 0.00000 -0.00125 -0.00124 1.85435 A37 2.28915 0.00028 0.00000 -0.00212 -0.00210 2.28705 A38 1.86019 0.00048 0.00000 0.00010 0.00005 1.86025 A39 2.13373 -0.00076 0.00000 0.00199 0.00201 2.13574 A40 2.28516 0.00064 0.00000 0.00046 0.00054 2.28570 A41 1.86088 -0.00002 0.00000 0.00336 0.00319 1.86407 A42 2.13701 -0.00062 0.00000 -0.00379 -0.00370 2.13331 A43 1.92280 -0.00023 0.00000 0.00097 0.00084 1.92364 D1 0.00101 0.00002 0.00000 0.00221 0.00221 0.00323 D2 2.88212 0.00016 0.00000 0.01721 0.01723 2.89935 D3 -2.88341 -0.00009 0.00000 -0.00832 -0.00832 -2.89173 D4 -0.00231 0.00005 0.00000 0.00669 0.00669 0.00439 D5 0.07809 -0.00073 0.00000 -0.01641 -0.01641 0.06168 D6 2.79990 -0.00014 0.00000 -0.01856 -0.01854 2.78137 D7 2.96028 -0.00063 0.00000 -0.00549 -0.00550 2.95478 D8 -0.60109 -0.00003 0.00000 -0.00764 -0.00763 -0.60872 D9 -1.19080 0.00073 0.00000 0.01605 0.01603 -1.17477 D10 -2.95091 -0.00015 0.00000 -0.00880 -0.00878 -2.95969 D11 0.61828 -0.00035 0.00000 -0.01143 -0.01144 0.60685 D12 1.68877 0.00081 0.00000 0.03121 0.03119 1.71996 D13 -0.07135 -0.00006 0.00000 0.00635 0.00638 -0.06497 D14 -2.78534 -0.00026 0.00000 0.00373 0.00373 -2.78161 D15 -0.00339 0.00019 0.00000 0.01780 0.01773 0.01434 D16 -2.67765 -0.00009 0.00000 0.02314 0.02306 -2.65459 D17 -1.84241 0.00091 0.00000 0.04712 0.04717 -1.79524 D18 1.76652 0.00063 0.00000 0.05246 0.05249 1.81902 D19 2.66235 0.00052 0.00000 0.01311 0.01310 2.67544 D20 -0.01191 0.00024 0.00000 0.01844 0.01842 0.00651 D21 -1.20138 -0.00046 0.00000 -0.06241 -0.06261 -1.26399 D22 0.91169 -0.00052 0.00000 -0.06286 -0.06291 0.84879 D23 2.97543 -0.00060 0.00000 -0.06231 -0.06249 2.91295 D24 1.03942 0.00025 0.00000 -0.06007 -0.05998 0.97944 D25 -3.13069 0.00018 0.00000 -0.06051 -0.06028 3.09221 D26 -1.06695 0.00011 0.00000 -0.05997 -0.05986 -1.12681 D27 2.97422 0.00034 0.00000 -0.05057 -0.05063 2.92359 D28 -1.19590 0.00028 0.00000 -0.05102 -0.05092 -1.24682 D29 0.86784 0.00021 0.00000 -0.05047 -0.05050 0.81734 D30 -0.37418 0.00024 0.00000 -0.02404 -0.02402 -0.39821 D31 2.78480 0.00044 0.00000 -0.02598 -0.02600 2.75880 D32 -3.06927 -0.00066 0.00000 -0.02757 -0.02752 -3.09679 D33 0.08972 -0.00045 0.00000 -0.02952 -0.02950 0.06022 D34 1.27999 0.00032 0.00000 -0.02972 -0.02980 1.25019 D35 -1.84421 0.00053 0.00000 -0.03166 -0.03177 -1.87599 D36 3.08814 0.00007 0.00000 0.00128 0.00129 3.08943 D37 -0.06997 0.00008 0.00000 -0.00100 -0.00100 -0.07097 D38 0.37469 -0.00005 0.00000 0.00604 0.00604 0.38073 D39 -2.78342 -0.00005 0.00000 0.00376 0.00375 -2.77968 D40 2.76119 -0.00055 0.00000 0.00808 0.00808 2.76927 D41 -1.51477 -0.00034 0.00000 0.01251 0.01251 -1.50226 D42 0.55268 -0.00025 0.00000 0.01277 0.01277 0.56546 D43 -0.78141 -0.00021 0.00000 0.00410 0.00410 -0.77731 D44 1.22581 0.00000 0.00000 0.00853 0.00853 1.23434 D45 -2.98992 0.00009 0.00000 0.00880 0.00879 -2.98112 D46 -0.59427 0.00011 0.00000 0.01659 0.01659 -0.57769 D47 -2.80214 0.00013 0.00000 0.02138 0.02136 -2.78078 D48 1.46803 0.00023 0.00000 0.02381 0.02381 1.49184 D49 1.15568 -0.00024 0.00000 0.00998 0.00997 1.16565 D50 -1.05219 -0.00021 0.00000 0.01476 0.01474 -1.03744 D51 -3.06520 -0.00012 0.00000 0.01720 0.01719 -3.04801 D52 2.95835 -0.00003 0.00000 0.01579 0.01581 2.97416 D53 0.75048 -0.00001 0.00000 0.02058 0.02059 0.77107 D54 -1.26253 0.00009 0.00000 0.02302 0.02304 -1.23950 D55 0.02689 -0.00027 0.00000 -0.01711 -0.01712 0.00977 D56 2.23746 -0.00036 0.00000 -0.02808 -0.02809 2.20937 D57 -2.00895 -0.00020 0.00000 -0.02707 -0.02707 -2.03602 D58 -2.17329 -0.00028 0.00000 -0.01986 -0.01985 -2.19314 D59 0.03728 -0.00037 0.00000 -0.03083 -0.03083 0.00645 D60 2.07406 -0.00021 0.00000 -0.02982 -0.02981 2.04424 D61 2.07237 -0.00031 0.00000 -0.02105 -0.02105 2.05132 D62 -2.00024 -0.00039 0.00000 -0.03202 -0.03203 -2.03227 D63 0.03653 -0.00023 0.00000 -0.03101 -0.03101 0.00552 D64 0.12933 -0.00036 0.00000 -0.01837 -0.01834 0.11100 D65 -3.02696 -0.00035 0.00000 -0.02045 -0.02043 -3.04739 D66 -0.13647 0.00056 0.00000 0.02906 0.02907 -0.10740 D67 3.02069 0.00073 0.00000 0.02727 0.02727 3.04796 Item Value Threshold Converged? Maximum Force 0.002373 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.131922 0.001800 NO RMS Displacement 0.041062 0.001200 NO Predicted change in Energy=-2.274897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.857720 1.102073 1.266456 2 1 0 -1.337633 1.467445 2.131146 3 6 0 -3.255156 1.057428 1.274158 4 1 0 -3.788216 1.391929 2.143462 5 6 0 -3.315512 2.871513 -0.772466 6 1 0 -3.979718 3.366540 -0.105156 7 6 0 -1.943578 2.929482 -0.748674 8 1 0 -1.341989 3.465778 -0.055240 9 6 0 -1.196953 0.961332 0.075404 10 1 0 -0.143534 1.162079 0.016971 11 6 0 -3.922847 0.869173 0.092131 12 1 0 -4.988323 0.999164 0.053565 13 6 0 -1.757042 0.035991 -0.990330 14 1 0 -1.378923 0.287092 -1.969142 15 1 0 -1.373204 -0.951830 -0.758943 16 6 0 -3.314951 -0.023171 -0.976306 17 1 0 -3.730339 0.191287 -1.948589 18 1 0 -3.618609 -1.035858 -0.733186 19 6 0 -1.449878 2.712304 -2.130515 20 6 0 -3.736304 2.607018 -2.166453 21 8 0 -0.345590 2.726635 -2.578097 22 8 0 -4.821199 2.519167 -2.651688 23 8 0 -2.569982 2.437777 -2.914893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073162 0.000000 3 C 1.398170 2.139962 0.000000 4 H 2.140086 2.451777 1.073188 0.000000 5 C 3.068106 3.783434 2.735547 3.303823 0.000000 6 H 3.392935 3.948193 2.785588 2.998674 1.063731 7 C 2.721680 3.286044 3.052322 3.759149 1.373364 8 H 2.756803 2.962033 3.350770 3.888337 2.182283 9 C 1.369317 2.121796 2.383789 3.343191 2.975898 10 H 2.122086 2.447214 3.357627 4.225932 3.688742 11 C 2.387055 3.346468 1.370561 2.121169 2.264012 12 H 3.358924 4.226484 2.120639 2.441760 2.643164 13 C 2.497949 3.459563 2.900963 3.973020 3.242912 14 H 3.370836 4.267002 3.825266 4.892736 3.444074 15 H 2.924980 3.769187 3.422332 4.444034 4.288437 16 C 2.901668 3.973409 2.497170 3.458242 2.901852 17 H 3.830502 4.898761 3.370770 4.264946 2.956173 18 H 3.416145 4.435513 2.922905 3.768026 3.919306 19 C 3.781348 4.441174 4.193977 5.047582 2.313058 20 C 4.192708 5.051892 3.804016 4.478225 1.479941 21 O 4.439181 4.974603 5.108003 5.993849 3.478754 22 O 5.112946 6.009730 4.472296 5.033009 2.433664 23 O 4.446921 5.284198 4.463516 5.307056 2.309532 6 7 8 9 10 6 H 0.000000 7 C 2.179679 0.000000 8 H 2.640068 1.063190 0.000000 9 C 3.682582 2.260568 2.512042 0.000000 10 H 4.426158 2.636301 2.597795 1.073966 0.000000 11 C 2.505793 2.978142 3.664001 2.727503 3.791392 12 H 2.578168 3.693263 4.403610 3.791622 4.847665 13 C 4.100778 2.909550 3.579120 1.518468 2.210461 14 H 4.440899 2.964895 3.710584 2.160528 2.497285 15 H 5.086224 3.923011 4.473413 2.094609 2.565685 16 C 3.562437 3.263532 4.112628 2.561495 3.528357 17 H 3.680036 3.482818 4.473397 3.332801 4.203693 18 H 4.461607 4.304636 5.089926 3.241451 4.179690 19 C 3.306084 1.483372 2.210459 2.827711 2.953206 20 C 2.210219 2.308235 3.305667 3.765967 4.445580 21 O 4.442049 2.437519 2.811396 3.298815 3.036946 22 O 2.812642 3.474266 4.443256 4.795732 5.553736 23 O 3.277892 2.307956 3.277556 3.606519 4.013837 11 12 13 14 15 11 C 0.000000 12 H 1.074069 0.000000 13 C 2.560591 3.529674 0.000000 14 H 3.325540 4.198352 1.078934 0.000000 15 H 3.246699 4.187556 1.084740 1.731919 0.000000 16 C 1.519004 2.214944 1.559095 2.197770 2.163339 17 H 2.158963 2.498761 2.199154 2.353457 2.877162 18 H 2.098298 2.576123 2.163427 2.879927 2.247124 19 C 3.801692 4.497293 2.925238 2.431610 3.913178 20 C 2.855890 3.013508 3.451220 3.313342 4.497858 21 O 4.834982 5.609347 3.428230 2.718451 4.230416 22 O 3.325365 3.107528 4.279641 4.159002 5.245853 23 O 3.651432 4.090199 3.183299 2.634106 4.191639 16 17 18 19 20 16 C 0.000000 17 H 1.078829 0.000000 18 H 1.084828 1.730773 0.000000 19 C 3.506211 3.404280 4.550235 0.000000 20 C 2.917513 2.425543 3.916460 2.289131 0.000000 21 O 4.352501 4.275605 5.317208 1.191632 3.417703 22 O 3.396935 2.665210 4.214864 3.416831 1.191709 23 O 3.220150 2.706823 4.233865 1.394721 1.396105 21 22 23 21 O 0.000000 22 O 4.481020 0.000000 23 O 2.268213 2.268012 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282094 0.753835 -0.637811 2 1 0 -2.824437 1.312811 -1.376112 3 6 0 -2.313949 -0.643481 -0.674854 4 1 0 -2.877826 -1.137478 -1.442802 5 6 0 0.380924 -0.683622 -1.143111 6 1 0 0.073114 -1.307395 -1.947899 7 6 0 0.392976 0.689666 -1.135228 8 1 0 0.086310 1.332536 -1.924562 9 6 0 -1.342493 1.374658 0.141134 10 1 0 -1.185801 2.433619 0.054803 11 6 0 -1.408748 -1.351172 0.072290 12 1 0 -1.308932 -2.410826 -0.071909 13 6 0 -0.923914 0.746361 1.458624 14 1 0 0.041039 1.107441 1.778911 15 1 0 -1.639990 1.094186 2.195451 16 6 0 -0.968992 -0.811663 1.422445 17 1 0 -0.029902 -1.244441 1.730155 18 1 0 -1.709022 -1.151177 2.139339 19 6 0 1.454374 1.135085 -0.199585 20 6 0 1.426565 -1.153863 -0.207305 21 8 0 1.843947 2.226114 0.079479 22 8 0 1.791545 -2.254583 0.067240 23 8 0 1.975452 -0.017043 0.388910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2020261 0.8989936 0.6850395 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8531148949 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 -0.014234 -0.001087 0.012475 Ang= -2.17 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603550312 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0019 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 -0.001011156 -0.000012808 0.000278515 2 1 -0.000017387 0.000104532 -0.000075369 3 6 -0.000562782 -0.000184013 -0.000336707 4 1 0.000185037 0.000022105 0.000098899 5 6 0.001514954 0.000903620 0.001343635 6 1 -0.000128368 -0.000579863 -0.000123876 7 6 0.000509834 -0.000215855 -0.001386020 8 1 -0.000136162 0.000024713 0.000234556 9 6 0.000435301 0.000310690 -0.000267466 10 1 0.000046674 -0.000022694 0.000038305 11 6 0.001068590 -0.000212015 0.000962661 12 1 0.000138589 -0.000169692 -0.000529450 13 6 -0.000297003 0.000119178 -0.000127233 14 1 0.000100628 -0.000080114 -0.000012813 15 1 0.000068663 0.000016458 -0.000166788 16 6 -0.000232932 0.000125572 -0.000074120 17 1 -0.000148642 -0.000083866 -0.000179902 18 1 -0.000144342 0.000153158 0.000213694 19 6 0.000303919 0.000353396 0.000978365 20 6 -0.001426008 0.000336296 -0.000934916 21 8 -0.001081089 -0.000098321 0.000163561 22 8 0.001083488 -0.000149499 0.000001884 23 8 -0.000269806 -0.000660979 -0.000099414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514954 RMS 0.000531980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001064464 RMS 0.000276307 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 24 25 30 32 33 37 38 40 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.11540 0.00095 0.00570 0.01078 0.01385 Eigenvalues --- 0.01705 0.02108 0.02149 0.02450 0.03117 Eigenvalues --- 0.03343 0.03919 0.04264 0.04452 0.04554 Eigenvalues --- 0.04969 0.05041 0.05134 0.05603 0.06201 Eigenvalues --- 0.07144 0.07287 0.08141 0.08833 0.08974 Eigenvalues --- 0.09424 0.10515 0.11010 0.13002 0.13593 Eigenvalues --- 0.14234 0.15466 0.17198 0.18655 0.20514 Eigenvalues --- 0.21977 0.22728 0.23314 0.26065 0.27338 Eigenvalues --- 0.28538 0.29903 0.33155 0.33463 0.34728 Eigenvalues --- 0.37939 0.38122 0.38796 0.39831 0.39932 Eigenvalues --- 0.40097 0.40397 0.40584 0.40721 0.40828 Eigenvalues --- 0.43940 0.46847 0.50668 0.56315 0.64929 Eigenvalues --- 0.71618 0.80714 0.88490 Eigenvectors required to have negative eigenvalues: R8 R7 D8 R2 D42 1 0.66450 -0.19130 0.17973 0.17180 -0.17072 D49 D19 R3 D6 D9 1 0.15358 0.15056 -0.14609 0.14115 -0.14081 RFO step: Lambda0=9.807977246D-08 Lambda=-8.10602862D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01764571 RMS(Int)= 0.00009878 Iteration 2 RMS(Cart)= 0.00019485 RMS(Int)= 0.00000596 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02798 -0.00003 0.00000 0.00001 0.00001 2.02799 R2 2.64216 -0.00063 0.00000 -0.00033 -0.00033 2.64183 R3 2.58763 0.00047 0.00000 0.00156 0.00156 2.58920 R4 2.02803 0.00000 0.00000 -0.00005 -0.00005 2.02798 R5 2.58999 -0.00080 0.00000 -0.00161 -0.00161 2.58837 R6 2.01016 -0.00027 0.00000 -0.00083 -0.00083 2.00933 R7 2.59528 -0.00023 0.00000 -0.00046 -0.00046 2.59482 R8 4.27836 -0.00004 0.00000 -0.00868 -0.00868 4.26968 R9 2.79668 0.00090 0.00000 0.00475 0.00474 2.80143 R10 2.00914 0.00009 0.00000 0.00028 0.00028 2.00941 R11 2.80317 -0.00092 0.00000 -0.00388 -0.00388 2.79929 R12 2.02950 0.00004 0.00000 0.00004 0.00004 2.02955 R13 2.86949 0.00022 0.00000 0.00085 0.00085 2.87034 R14 2.02970 -0.00014 0.00000 -0.00012 -0.00012 2.02958 R15 2.87050 -0.00031 0.00000 -0.00008 -0.00008 2.87042 R16 2.03889 0.00003 0.00000 0.00003 0.00003 2.03892 R17 2.04986 -0.00003 0.00000 0.00005 0.00005 2.04992 R18 2.94626 -0.00003 0.00000 -0.00010 -0.00010 2.94616 R19 2.03869 0.00020 0.00000 0.00023 0.00023 2.03892 R20 2.05003 -0.00005 0.00000 -0.00017 -0.00017 2.04986 R21 2.25186 -0.00106 0.00000 -0.00097 -0.00097 2.25089 R22 2.63564 0.00010 0.00000 0.00098 0.00098 2.63663 R23 2.25200 -0.00098 0.00000 -0.00121 -0.00121 2.25080 R24 2.63826 -0.00048 0.00000 -0.00193 -0.00193 2.63632 A1 2.08381 -0.00005 0.00000 -0.00116 -0.00115 2.08266 A2 2.09668 -0.00011 0.00000 -0.00045 -0.00045 2.09623 A3 2.07580 0.00013 0.00000 0.00157 0.00157 2.07737 A4 2.08398 -0.00015 0.00000 -0.00011 -0.00011 2.08387 A5 2.07893 -0.00021 0.00000 -0.00221 -0.00222 2.07671 A6 2.09373 0.00033 0.00000 0.00205 0.00206 2.09579 A7 2.20589 0.00021 0.00000 0.00424 0.00424 2.21013 A8 1.57531 -0.00006 0.00000 0.00238 0.00236 1.57767 A9 2.09039 -0.00011 0.00000 -0.00200 -0.00201 2.08838 A10 1.87412 0.00018 0.00000 0.00140 0.00139 1.87551 A11 1.88378 0.00001 0.00000 0.00079 0.00077 1.88455 A12 1.69650 -0.00041 0.00000 -0.01173 -0.01172 1.68477 A13 2.21159 -0.00020 0.00000 -0.00158 -0.00158 2.21002 A14 1.88616 -0.00012 0.00000 -0.00108 -0.00109 1.88507 A15 2.08645 0.00035 0.00000 0.00319 0.00320 2.08966 A16 2.09605 0.00005 0.00000 -0.00156 -0.00156 2.09450 A17 2.08877 -0.00013 0.00000 -0.00132 -0.00132 2.08745 A18 2.02363 0.00008 0.00000 0.00204 0.00204 2.02567 A19 1.64806 -0.00001 0.00000 -0.00378 -0.00378 1.64428 A20 2.09164 -0.00008 0.00000 0.00411 0.00411 2.09575 A21 2.08559 0.00053 0.00000 0.00140 0.00141 2.08699 A22 1.71667 0.00027 0.00000 -0.00246 -0.00244 1.71423 A23 1.71488 -0.00034 0.00000 0.00604 0.00605 1.72093 A24 2.02955 -0.00041 0.00000 -0.00532 -0.00532 2.02423 A25 1.94510 0.00001 0.00000 -0.00046 -0.00046 1.94465 A26 1.84909 0.00013 0.00000 0.00100 0.00100 1.85009 A27 1.96642 -0.00022 0.00000 -0.00140 -0.00141 1.96501 A28 1.85609 -0.00012 0.00000 -0.00185 -0.00185 1.85424 A29 1.94677 0.00016 0.00000 0.00169 0.00170 1.94847 A30 1.89348 0.00005 0.00000 0.00099 0.00099 1.89447 A31 1.96484 -0.00011 0.00000 0.00067 0.00067 1.96551 A32 1.94233 0.00015 0.00000 0.00179 0.00179 1.94412 A33 1.85327 -0.00025 0.00000 -0.00387 -0.00386 1.84941 A34 1.94883 -0.00007 0.00000 -0.00014 -0.00013 1.94870 A35 1.89351 0.00030 0.00000 0.00074 0.00074 1.89425 A36 1.85435 -0.00002 0.00000 0.00056 0.00056 1.85491 A37 2.28705 0.00006 0.00000 0.00102 0.00102 2.28807 A38 1.86025 0.00047 0.00000 0.00184 0.00183 1.86208 A39 2.13574 -0.00054 0.00000 -0.00286 -0.00286 2.13288 A40 2.28570 0.00066 0.00000 0.00277 0.00278 2.28849 A41 1.86407 -0.00025 0.00000 -0.00255 -0.00258 1.86149 A42 2.13331 -0.00041 0.00000 -0.00028 -0.00027 2.13304 A43 1.92364 -0.00014 0.00000 -0.00018 -0.00020 1.92343 D1 0.00323 0.00003 0.00000 -0.00284 -0.00283 0.00039 D2 2.89935 -0.00006 0.00000 -0.00375 -0.00375 2.89559 D3 -2.89173 0.00017 0.00000 -0.00263 -0.00262 -2.89436 D4 0.00439 0.00008 0.00000 -0.00355 -0.00354 0.00084 D5 0.06168 0.00007 0.00000 0.00187 0.00187 0.06355 D6 2.78137 0.00011 0.00000 0.00011 0.00011 2.78147 D7 2.95478 -0.00006 0.00000 0.00156 0.00156 2.95634 D8 -0.60872 -0.00002 0.00000 -0.00020 -0.00020 -0.60892 D9 -1.17477 0.00041 0.00000 -0.00261 -0.00261 -1.17738 D10 -2.95969 0.00012 0.00000 0.00171 0.00171 -2.95798 D11 0.60685 0.00011 0.00000 0.00247 0.00247 0.60932 D12 1.71996 0.00025 0.00000 -0.00385 -0.00385 1.71611 D13 -0.06497 -0.00004 0.00000 0.00047 0.00047 -0.06449 D14 -2.78161 -0.00004 0.00000 0.00123 0.00123 -2.78038 D15 0.01434 -0.00001 0.00000 -0.01106 -0.01106 0.00328 D16 -2.65459 -0.00020 0.00000 -0.01317 -0.01318 -2.66777 D17 -1.79524 -0.00019 0.00000 -0.01754 -0.01755 -1.81279 D18 1.81902 -0.00038 0.00000 -0.01966 -0.01967 1.79935 D19 2.67544 0.00019 0.00000 -0.00524 -0.00524 2.67020 D20 0.00651 0.00001 0.00000 -0.00736 -0.00736 -0.00084 D21 -1.26399 0.00013 0.00000 0.02122 0.02122 -1.24278 D22 0.84879 0.00009 0.00000 0.02418 0.02418 0.87297 D23 2.91295 -0.00035 0.00000 0.01953 0.01953 2.93248 D24 0.97944 0.00038 0.00000 0.02712 0.02711 1.00655 D25 3.09221 0.00035 0.00000 0.03008 0.03008 3.12230 D26 -1.12681 -0.00010 0.00000 0.02542 0.02543 -1.10138 D27 2.92359 0.00028 0.00000 0.02381 0.02380 2.94739 D28 -1.24682 0.00025 0.00000 0.02677 0.02677 -1.22005 D29 0.81734 -0.00020 0.00000 0.02211 0.02211 0.83945 D30 -0.39821 0.00014 0.00000 0.01492 0.01491 -0.38330 D31 2.75880 0.00042 0.00000 0.01927 0.01925 2.77805 D32 -3.09679 -0.00015 0.00000 0.00760 0.00761 -3.08918 D33 0.06022 0.00013 0.00000 0.01195 0.01195 0.07217 D34 1.25019 -0.00018 0.00000 0.01051 0.01051 1.26070 D35 -1.87599 0.00009 0.00000 0.01485 0.01485 -1.86114 D36 3.08943 0.00006 0.00000 0.00040 0.00041 3.08984 D37 -0.07097 -0.00014 0.00000 0.00019 0.00019 -0.07078 D38 0.38073 0.00005 0.00000 -0.00013 -0.00013 0.38060 D39 -2.77968 -0.00014 0.00000 -0.00034 -0.00035 -2.78002 D40 2.76927 -0.00002 0.00000 0.00566 0.00565 2.77493 D41 -1.50226 -0.00009 0.00000 0.00380 0.00380 -1.49847 D42 0.56546 -0.00007 0.00000 0.00486 0.00486 0.57032 D43 -0.77731 0.00001 0.00000 0.00315 0.00315 -0.77416 D44 1.23434 -0.00006 0.00000 0.00130 0.00130 1.23564 D45 -2.98112 -0.00004 0.00000 0.00236 0.00236 -2.97876 D46 -0.57769 -0.00013 0.00000 0.00236 0.00236 -0.57533 D47 -2.78078 -0.00007 0.00000 0.00057 0.00057 -2.78021 D48 1.49184 0.00002 0.00000 0.00120 0.00119 1.49303 D49 1.16565 -0.00022 0.00000 0.00189 0.00189 1.16754 D50 -1.03744 -0.00016 0.00000 0.00010 0.00011 -1.03734 D51 -3.04801 -0.00007 0.00000 0.00073 0.00073 -3.04728 D52 2.97416 -0.00020 0.00000 0.00092 0.00092 2.97508 D53 0.77107 -0.00014 0.00000 -0.00086 -0.00086 0.77020 D54 -1.23950 -0.00006 0.00000 -0.00024 -0.00024 -1.23974 D55 0.00977 -0.00013 0.00000 -0.00658 -0.00658 0.00319 D56 2.20937 -0.00007 0.00000 -0.00375 -0.00375 2.20561 D57 -2.03602 0.00005 0.00000 -0.00269 -0.00269 -2.03871 D58 -2.19314 -0.00010 0.00000 -0.00622 -0.00622 -2.19936 D59 0.00645 -0.00004 0.00000 -0.00339 -0.00339 0.00306 D60 2.04424 0.00008 0.00000 -0.00232 -0.00232 2.04192 D61 2.05132 -0.00007 0.00000 -0.00554 -0.00554 2.04578 D62 -2.03227 -0.00001 0.00000 -0.00271 -0.00271 -2.03499 D63 0.00552 0.00011 0.00000 -0.00165 -0.00165 0.00387 D64 0.11100 0.00024 0.00000 0.00776 0.00778 0.11877 D65 -3.04739 0.00007 0.00000 0.00762 0.00763 -3.03977 D66 -0.10740 -0.00018 0.00000 -0.01185 -0.01184 -0.11923 D67 3.04796 0.00005 0.00000 -0.00801 -0.00801 3.03995 Item Value Threshold Converged? Maximum Force 0.001064 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.052263 0.001800 NO RMS Displacement 0.017655 0.001200 NO Predicted change in Energy=-4.084343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866095 1.103501 1.270940 2 1 0 -1.354111 1.470693 2.139693 3 6 0 -3.263303 1.056654 1.268299 4 1 0 -3.803141 1.388680 2.134329 5 6 0 -3.309045 2.876768 -0.761621 6 1 0 -3.964223 3.368620 -0.083817 7 6 0 -1.936816 2.925876 -0.756076 8 1 0 -1.323964 3.460936 -0.071381 9 6 0 -1.194002 0.963069 0.085249 10 1 0 -0.140157 1.164666 0.038089 11 6 0 -3.918969 0.870696 0.080181 12 1 0 -4.983926 0.999346 0.027214 13 6 0 -1.744413 0.035075 -0.983857 14 1 0 -1.354258 0.282124 -1.958985 15 1 0 -1.364690 -0.952971 -0.746578 16 6 0 -3.302495 -0.019599 -0.984986 17 1 0 -3.707716 0.196533 -1.961315 18 1 0 -3.612171 -1.030955 -0.744320 19 6 0 -1.464879 2.698612 -2.141692 20 6 0 -3.751979 2.617708 -2.152433 21 8 0 -0.367886 2.702605 -2.605753 22 8 0 -4.842184 2.544217 -2.626459 23 8 0 -2.596779 2.427494 -2.911107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073168 0.000000 3 C 1.397995 2.139105 0.000000 4 H 2.139841 2.450410 1.073162 0.000000 5 C 3.059066 3.770469 2.726808 3.293184 0.000000 6 H 3.371686 3.919031 2.768518 2.977630 1.063294 7 C 2.726692 3.292807 3.058047 3.768367 1.373119 8 H 2.766447 2.975033 3.366949 3.912253 2.181337 9 C 1.370144 2.122276 2.385450 3.344770 2.975372 10 H 2.121915 2.446236 3.358440 4.226329 3.689536 11 C 2.384616 3.343663 1.369709 2.121615 2.259416 12 H 3.358359 4.226144 2.122291 2.446583 2.636702 13 C 2.498089 3.459754 2.902216 3.974128 3.251566 14 H 3.371802 4.267535 3.828799 4.896602 3.462231 15 H 2.924185 3.768928 3.420972 4.441734 4.295072 16 C 2.900655 3.972504 2.497429 3.458905 2.904974 17 H 3.829051 4.897061 3.371605 4.266688 2.963421 18 H 3.415546 4.435607 2.920695 3.765332 3.919501 19 C 3.788325 4.455369 4.190273 5.046558 2.310256 20 C 4.191523 5.048540 3.791715 4.459760 1.482451 21 O 4.453146 5.000950 5.108901 5.999646 3.475856 22 O 5.111016 6.002942 4.458122 5.007992 2.436950 23 O 4.447063 5.288692 4.448695 5.290640 2.308562 6 7 8 9 10 6 H 0.000000 7 C 2.181361 0.000000 8 H 2.641901 1.063336 0.000000 9 C 3.672789 2.261020 2.506144 0.000000 10 H 4.415399 2.638284 2.585776 1.073990 0.000000 11 C 2.503711 2.975235 3.669654 2.726537 3.790462 12 H 2.581778 3.689166 4.411855 3.790542 4.846602 13 C 4.104893 2.906137 3.570142 1.518918 2.212236 14 H 4.455852 2.962395 3.697135 2.160615 2.498245 15 H 5.086547 3.920825 4.465436 2.095777 2.568963 16 C 3.567914 3.254735 4.106504 2.560621 3.528391 17 H 3.694987 3.469583 4.462113 3.330880 4.202663 18 H 4.462787 4.296914 5.085846 3.242200 4.181842 19 C 3.306127 1.481319 2.210698 2.836326 2.976462 20 C 2.210902 2.310757 3.307124 3.779986 4.467099 21 O 4.442676 2.435712 2.812862 3.309069 3.067086 22 O 2.813447 3.476372 4.443722 4.812756 5.577816 23 O 3.278595 2.308266 3.279040 3.618075 4.040728 11 12 13 14 15 11 C 0.000000 12 H 1.074007 0.000000 13 C 2.561080 3.527964 0.000000 14 H 3.329017 4.199272 1.078948 0.000000 15 H 3.245555 4.184395 1.084770 1.730751 0.000000 16 C 1.518962 2.211337 1.559041 2.198939 2.164049 17 H 2.160285 2.495490 2.199102 2.355014 2.878665 18 H 2.095281 2.568872 2.163867 2.880583 2.248834 19 C 3.781607 4.469379 2.917730 2.425908 3.910299 20 C 2.839807 2.981217 3.473598 3.352825 4.519438 21 O 4.814594 5.580451 3.411904 2.692576 4.220590 22 O 3.313443 3.073874 4.311626 4.210488 5.277996 23 O 3.622100 4.046209 3.188179 2.655749 4.198901 16 17 18 19 20 16 C 0.000000 17 H 1.078951 0.000000 18 H 1.084741 1.731165 0.000000 19 C 3.479004 3.365004 4.524730 0.000000 20 C 2.918965 2.429110 3.913448 2.288555 0.000000 21 O 4.318472 4.224945 5.284864 1.191118 3.415375 22 O 3.411485 2.690921 4.223415 3.415410 1.191071 23 O 3.193155 2.667109 4.205575 1.395242 1.395082 21 22 23 21 O 0.000000 22 O 4.477148 0.000000 23 O 2.266471 2.266383 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296855 0.702925 -0.653235 2 1 0 -2.850841 1.231741 -1.404994 3 6 0 -2.298922 -0.695062 -0.657608 4 1 0 -2.853788 -1.218656 -1.412359 5 6 0 0.384692 -0.686079 -1.140941 6 1 0 0.075584 -1.320183 -1.936527 7 6 0 0.385839 0.687040 -1.140831 8 1 0 0.075145 1.321718 -1.935398 9 6 0 -1.371296 1.363939 0.110766 10 1 0 -1.240628 2.424020 -0.001514 11 6 0 -1.375929 -1.362583 0.103051 12 1 0 -1.247863 -2.422561 -0.013294 13 6 0 -0.940645 0.775912 1.443386 14 1 0 0.013223 1.169890 1.758100 15 1 0 -1.666759 1.121558 2.171405 16 6 0 -0.945773 -0.783116 1.439625 17 1 0 0.004430 -1.185106 1.755304 18 1 0 -1.677003 -1.127238 2.163189 19 6 0 1.438856 1.143993 -0.204534 20 6 0 1.438718 -1.144562 -0.204733 21 8 0 1.819951 2.238205 0.071564 22 8 0 1.819360 -2.238943 0.071110 23 8 0 1.967737 -0.000466 0.393128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025655 0.9000743 0.6860976 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1806319867 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.006680 -0.000280 -0.006308 Ang= 1.05 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603588116 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0019 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 -0.000349065 -0.000087202 0.000107197 2 1 0.000068268 0.000029525 -0.000063893 3 6 0.000419088 -0.000087446 0.000200805 4 1 0.000072105 0.000036685 0.000012764 5 6 -0.000336451 0.000155210 -0.000413822 6 1 0.000068443 0.000068784 0.000051655 7 6 0.000006852 -0.000087826 0.000019159 8 1 -0.000057160 0.000038207 -0.000051914 9 6 -0.000295739 0.000080812 0.000241746 10 1 -0.000008377 -0.000074079 -0.000136883 11 6 0.000032509 -0.000050140 -0.000394511 12 1 0.000020276 -0.000011047 0.000019664 13 6 -0.000000314 0.000066367 -0.000008229 14 1 0.000028695 0.000023507 -0.000014388 15 1 -0.000052241 -0.000008148 0.000035300 16 6 0.000040161 0.000037807 0.000060277 17 1 -0.000021827 0.000004951 -0.000050186 18 1 0.000022891 -0.000042001 -0.000043516 19 6 0.000171930 0.000128851 0.000010828 20 6 0.000143533 -0.000093552 0.000513671 21 8 0.000149013 -0.000068967 0.000001708 22 8 -0.000160156 -0.000030670 0.000074158 23 8 0.000037566 -0.000029627 -0.000171590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513671 RMS 0.000147842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452165 RMS 0.000097311 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 25 30 32 37 38 40 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11357 -0.00055 0.00578 0.01102 0.01243 Eigenvalues --- 0.01678 0.02030 0.02161 0.02514 0.03116 Eigenvalues --- 0.03325 0.03914 0.04192 0.04450 0.04573 Eigenvalues --- 0.04963 0.05032 0.05250 0.05598 0.06246 Eigenvalues --- 0.07132 0.07332 0.08149 0.08762 0.09008 Eigenvalues --- 0.09493 0.10546 0.11007 0.13022 0.13594 Eigenvalues --- 0.14221 0.15509 0.17175 0.18796 0.20497 Eigenvalues --- 0.21917 0.22698 0.23319 0.26059 0.27261 Eigenvalues --- 0.28572 0.29887 0.33144 0.33391 0.34648 Eigenvalues --- 0.37938 0.38119 0.38793 0.39832 0.39932 Eigenvalues --- 0.40097 0.40399 0.40585 0.40720 0.40827 Eigenvalues --- 0.43932 0.46891 0.50681 0.56179 0.64938 Eigenvalues --- 0.71625 0.80714 0.88463 Eigenvectors required to have negative eigenvalues: R8 R7 D8 D42 R2 1 0.66384 -0.19106 0.17998 -0.17284 0.17260 D49 D19 R3 D9 D6 1 0.15105 0.15079 -0.14784 -0.13970 0.13908 RFO step: Lambda0=2.349950396D-08 Lambda=-5.64127432D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11442509 RMS(Int)= 0.00431784 Iteration 2 RMS(Cart)= 0.00690468 RMS(Int)= 0.00054158 Iteration 3 RMS(Cart)= 0.00002315 RMS(Int)= 0.00054141 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02799 -0.00001 0.00000 -0.00027 -0.00027 2.02772 R2 2.64183 -0.00042 0.00000 -0.00267 -0.00220 2.63963 R3 2.58920 -0.00013 0.00000 -0.00421 -0.00381 2.58538 R4 2.02798 -0.00001 0.00000 -0.00019 -0.00019 2.02779 R5 2.58837 0.00031 0.00000 0.01102 0.01108 2.59945 R6 2.00933 0.00002 0.00000 0.00097 0.00097 2.01031 R7 2.59482 0.00007 0.00000 0.00070 0.00079 2.59561 R8 4.26968 0.00007 0.00000 -0.00043 -0.00043 4.26925 R9 2.80143 -0.00045 0.00000 -0.01966 -0.01950 2.78193 R10 2.00941 -0.00005 0.00000 -0.00039 -0.00039 2.00902 R11 2.79929 0.00004 0.00000 0.00387 0.00377 2.80305 R12 2.02955 -0.00002 0.00000 -0.00049 -0.00049 2.02905 R13 2.87034 -0.00008 0.00000 -0.00046 -0.00054 2.86980 R14 2.02958 -0.00002 0.00000 0.00034 0.00034 2.02992 R15 2.87042 -0.00007 0.00000 -0.00394 -0.00423 2.86619 R16 2.03892 0.00003 0.00000 0.00184 0.00184 2.04075 R17 2.04992 0.00000 0.00000 0.00049 0.00049 2.05041 R18 2.94616 -0.00018 0.00000 -0.00232 -0.00278 2.94338 R19 2.03892 0.00005 0.00000 -0.00124 -0.00124 2.03768 R20 2.04986 0.00002 0.00000 -0.00006 -0.00006 2.04980 R21 2.25089 0.00014 0.00000 0.00184 0.00184 2.25272 R22 2.63663 0.00018 0.00000 0.00159 0.00144 2.63807 R23 2.25080 0.00012 0.00000 0.00239 0.00239 2.25319 R24 2.63632 0.00028 0.00000 0.00862 0.00862 2.64495 A1 2.08266 0.00013 0.00000 0.00614 0.00657 2.08923 A2 2.09623 -0.00005 0.00000 0.00201 0.00225 2.09849 A3 2.07737 -0.00009 0.00000 -0.00827 -0.00885 2.06851 A4 2.08387 -0.00008 0.00000 -0.00297 -0.00249 2.08139 A5 2.07671 0.00000 0.00000 0.00296 0.00205 2.07877 A6 2.09579 0.00007 0.00000 -0.00299 -0.00257 2.09322 A7 2.21013 -0.00008 0.00000 -0.01380 -0.01386 2.19626 A8 1.57767 0.00010 0.00000 0.04771 0.04797 1.62564 A9 2.08838 0.00006 0.00000 0.01198 0.01262 2.10100 A10 1.87551 0.00008 0.00000 -0.01740 -0.01747 1.85805 A11 1.88455 0.00005 0.00000 0.00807 0.00737 1.89192 A12 1.68477 -0.00027 0.00000 -0.05062 -0.05064 1.63413 A13 2.21002 -0.00008 0.00000 -0.00070 -0.00078 2.20924 A14 1.88507 0.00010 0.00000 -0.00460 -0.00469 1.88037 A15 2.08966 -0.00001 0.00000 -0.00195 -0.00195 2.08771 A16 2.09450 0.00005 0.00000 0.01256 0.01286 2.10735 A17 2.08745 0.00016 0.00000 -0.00959 -0.01105 2.07639 A18 2.02567 -0.00022 0.00000 -0.01258 -0.01177 2.01390 A19 1.64428 0.00014 0.00000 -0.01900 -0.01879 1.62549 A20 2.09575 -0.00004 0.00000 -0.00605 -0.00577 2.08998 A21 2.08699 0.00005 0.00000 0.01708 0.01610 2.10309 A22 1.71423 0.00000 0.00000 -0.00173 -0.00189 1.71234 A23 1.72093 -0.00014 0.00000 0.00399 0.00396 1.72489 A24 2.02423 -0.00001 0.00000 -0.00388 -0.00337 2.02086 A25 1.94465 0.00001 0.00000 -0.00898 -0.00787 1.93677 A26 1.85009 -0.00002 0.00000 -0.00404 -0.00332 1.84677 A27 1.96501 0.00000 0.00000 0.00215 -0.00074 1.96427 A28 1.85424 0.00002 0.00000 0.00780 0.00741 1.86165 A29 1.94847 0.00000 0.00000 0.00647 0.00721 1.95568 A30 1.89447 -0.00002 0.00000 -0.00350 -0.00268 1.89179 A31 1.96551 -0.00012 0.00000 -0.00471 -0.00772 1.95779 A32 1.94412 0.00000 0.00000 0.00801 0.00890 1.95303 A33 1.84941 0.00011 0.00000 0.00789 0.00882 1.85823 A34 1.94870 0.00006 0.00000 -0.00633 -0.00536 1.94333 A35 1.89425 -0.00002 0.00000 0.00118 0.00203 1.89628 A36 1.85491 -0.00003 0.00000 -0.00549 -0.00599 1.84892 A37 2.28807 0.00004 0.00000 -0.00035 -0.00023 2.28784 A38 1.86208 -0.00017 0.00000 0.00079 0.00050 1.86258 A39 2.13288 0.00013 0.00000 -0.00061 -0.00050 2.13239 A40 2.28849 -0.00017 0.00000 -0.00422 -0.00429 2.28420 A41 1.86149 0.00005 0.00000 -0.00011 0.00001 1.86151 A42 2.13304 0.00012 0.00000 0.00440 0.00433 2.13737 A43 1.92343 -0.00003 0.00000 -0.00217 -0.00239 1.92105 D1 0.00039 -0.00001 0.00000 -0.02592 -0.02581 -0.02541 D2 2.89559 -0.00002 0.00000 -0.03986 -0.03938 2.85621 D3 -2.89436 0.00004 0.00000 -0.02566 -0.02596 -2.92032 D4 0.00084 0.00003 0.00000 -0.03960 -0.03953 -0.03869 D5 0.06355 0.00006 0.00000 0.01891 0.01924 0.08279 D6 2.78147 -0.00001 0.00000 -0.00973 -0.00940 2.77207 D7 2.95634 0.00003 0.00000 0.01923 0.02000 2.97634 D8 -0.60892 -0.00003 0.00000 -0.00941 -0.00864 -0.61756 D9 -1.17738 0.00007 0.00000 -0.00362 -0.00389 -1.18126 D10 -2.95798 0.00000 0.00000 0.01115 0.01066 -2.94732 D11 0.60932 0.00000 0.00000 -0.00690 -0.00755 0.60177 D12 1.71611 0.00004 0.00000 -0.01765 -0.01754 1.69857 D13 -0.06449 -0.00004 0.00000 -0.00287 -0.00299 -0.06748 D14 -2.78038 -0.00003 0.00000 -0.02093 -0.02120 -2.80158 D15 0.00328 0.00000 0.00000 -0.07939 -0.07940 -0.07612 D16 -2.66777 -0.00002 0.00000 -0.06247 -0.06246 -2.73023 D17 -1.81279 -0.00017 0.00000 -0.12188 -0.12194 -1.93473 D18 1.79935 -0.00019 0.00000 -0.10496 -0.10500 1.69435 D19 2.67020 0.00008 0.00000 -0.06111 -0.06116 2.60904 D20 -0.00084 0.00006 0.00000 -0.04419 -0.04422 -0.04507 D21 -1.24278 0.00003 0.00000 0.13158 0.13087 -1.11191 D22 0.87297 0.00002 0.00000 0.12102 0.12080 0.99377 D23 2.93248 -0.00002 0.00000 0.11753 0.11779 3.05027 D24 1.00655 0.00001 0.00000 0.13164 0.13084 1.13739 D25 3.12230 0.00000 0.00000 0.12108 0.12077 -3.04011 D26 -1.10138 -0.00004 0.00000 0.11759 0.11776 -0.98362 D27 2.94739 -0.00002 0.00000 0.11674 0.11679 3.06417 D28 -1.22005 -0.00003 0.00000 0.10618 0.10672 -1.11334 D29 0.83945 -0.00007 0.00000 0.10269 0.10371 0.94316 D30 -0.38330 0.00000 0.00000 0.04010 0.04019 -0.34310 D31 2.77805 -0.00002 0.00000 0.03627 0.03637 2.81443 D32 -3.08918 -0.00004 0.00000 0.03149 0.03151 -3.05767 D33 0.07217 -0.00005 0.00000 0.02766 0.02770 0.09987 D34 1.26070 -0.00003 0.00000 0.06806 0.06800 1.32870 D35 -1.86114 -0.00005 0.00000 0.06423 0.06419 -1.79695 D36 3.08984 0.00003 0.00000 0.05571 0.05564 -3.13770 D37 -0.07078 -0.00005 0.00000 0.04512 0.04497 -0.02581 D38 0.38060 0.00004 0.00000 0.07079 0.07075 0.45135 D39 -2.78002 -0.00004 0.00000 0.06019 0.06008 -2.71995 D40 2.77493 0.00003 0.00000 0.11414 0.11382 2.88875 D41 -1.49847 0.00005 0.00000 0.11659 0.11679 -1.38167 D42 0.57032 0.00002 0.00000 0.11097 0.11106 0.68138 D43 -0.77416 0.00003 0.00000 0.09251 0.09251 -0.68165 D44 1.23564 0.00005 0.00000 0.09496 0.09548 1.33112 D45 -2.97876 0.00002 0.00000 0.08934 0.08975 -2.88902 D46 -0.57533 -0.00001 0.00000 0.10758 0.10751 -0.46782 D47 -2.78021 -0.00001 0.00000 0.11336 0.11370 -2.66651 D48 1.49303 -0.00003 0.00000 0.11138 0.11123 1.60426 D49 1.16754 0.00008 0.00000 0.09192 0.09177 1.25931 D50 -1.03734 0.00009 0.00000 0.09770 0.09795 -0.93938 D51 -3.04728 0.00006 0.00000 0.09572 0.09548 -2.95179 D52 2.97508 0.00000 0.00000 0.09102 0.09080 3.06589 D53 0.77020 0.00001 0.00000 0.09680 0.09699 0.86719 D54 -1.23974 -0.00002 0.00000 0.09482 0.09452 -1.14522 D55 0.00319 0.00007 0.00000 -0.14485 -0.14468 -0.14149 D56 2.20561 0.00003 0.00000 -0.14294 -0.14314 2.06248 D57 -2.03871 0.00002 0.00000 -0.15256 -0.15228 -2.19099 D58 -2.19936 0.00005 0.00000 -0.13971 -0.13930 -2.33867 D59 0.00306 0.00001 0.00000 -0.13780 -0.13777 -0.13470 D60 2.04192 0.00000 0.00000 -0.14742 -0.14690 1.89502 D61 2.04578 0.00004 0.00000 -0.15080 -0.15089 1.89488 D62 -2.03499 0.00000 0.00000 -0.14889 -0.14936 -2.18434 D63 0.00387 -0.00001 0.00000 -0.15851 -0.15849 -0.15462 D64 0.11877 0.00001 0.00000 -0.02802 -0.02809 0.09069 D65 -3.03977 -0.00007 0.00000 -0.03746 -0.03759 -3.07735 D66 -0.11923 0.00001 0.00000 0.00162 0.00169 -0.11755 D67 3.03995 0.00001 0.00000 -0.00168 -0.00162 3.03833 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.359604 0.001800 NO RMS Displacement 0.114179 0.001200 NO Predicted change in Energy=-2.157531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.892505 1.121957 1.299088 2 1 0 -1.422313 1.518289 2.178420 3 6 0 -3.285284 1.034472 1.238637 4 1 0 -3.867411 1.344308 2.085156 5 6 0 -3.298460 2.905862 -0.719332 6 1 0 -3.878267 3.403564 0.020806 7 6 0 -1.927447 2.907881 -0.802519 8 1 0 -1.256056 3.453946 -0.185034 9 6 0 -1.178165 0.978547 0.141106 10 1 0 -0.125246 1.187451 0.116287 11 6 0 -3.891986 0.854272 0.017312 12 1 0 -4.956958 0.964090 -0.070156 13 6 0 -1.673594 0.003827 -0.912801 14 1 0 -1.176332 0.169810 -1.856945 15 1 0 -1.371191 -0.980439 -0.570662 16 6 0 -3.224309 0.018643 -1.058037 17 1 0 -3.522876 0.324167 -2.048101 18 1 0 -3.593928 -0.993650 -0.934614 19 6 0 -1.559725 2.620790 -2.210558 20 6 0 -3.845447 2.682565 -2.067711 21 8 0 -0.495074 2.522755 -2.737801 22 8 0 -4.970228 2.682759 -2.463353 23 8 0 -2.754400 2.424481 -2.905575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073026 0.000000 3 C 1.396833 2.141946 0.000000 4 H 2.137193 2.453053 1.073063 0.000000 5 C 3.038593 3.720518 2.708490 3.259956 0.000000 6 H 3.283745 3.773760 2.728980 2.915852 1.063808 7 C 2.758169 3.327479 3.085401 3.814038 1.373536 8 H 2.836522 3.059464 3.463879 4.052593 2.181120 9 C 1.368127 2.121692 2.376479 3.338436 2.991747 10 H 2.127560 2.458501 3.356920 4.231411 3.704117 11 C 2.390089 3.348221 1.375570 2.125257 2.259190 12 H 3.360152 4.225748 2.124238 2.444800 2.634867 13 C 2.488090 3.451432 2.878968 3.949362 3.331580 14 H 3.373430 4.261815 3.844210 4.915436 3.644663 15 H 2.861434 3.715334 3.316200 4.323070 4.340484 16 C 2.923533 3.996346 2.512039 3.471401 2.907964 17 H 3.807657 4.868446 3.370998 4.271206 2.912239 18 H 3.515688 4.551564 2.988572 3.828819 3.916611 19 C 3.830778 4.527418 4.170241 5.040633 2.308294 20 C 4.193425 5.025608 3.736566 4.363223 1.472134 21 O 4.495722 5.102739 5.080582 6.001858 3.475623 22 O 5.105335 5.957327 4.388692 4.867915 2.426147 23 O 4.485379 5.333164 4.403233 5.226181 2.303777 6 7 8 9 10 6 H 0.000000 7 C 2.174687 0.000000 8 H 2.630760 1.063128 0.000000 9 C 3.631216 2.274683 2.498006 0.000000 10 H 4.359522 2.655562 2.550789 1.073730 0.000000 11 C 2.549331 2.957845 3.707745 2.719484 3.782741 12 H 2.668873 3.673230 4.461979 3.784722 4.840464 13 C 4.158174 2.917213 3.550676 1.518634 2.203944 14 H 4.613411 3.028700 3.686081 2.155520 2.456424 15 H 5.084756 3.934744 4.452610 2.093203 2.593072 16 C 3.612375 3.177238 4.054314 2.558528 3.514163 17 H 3.726843 3.282140 4.290106 3.273914 4.119918 18 H 4.508788 4.244591 5.080219 3.298886 4.230053 19 C 3.311700 1.483312 2.211133 2.893592 3.086487 20 C 2.209710 2.308723 3.293090 3.859656 4.565644 21 O 4.453282 2.438305 2.821848 3.337559 3.172638 22 O 2.807665 3.473840 4.424990 4.905842 5.688966 23 O 3.284111 2.310925 3.272030 3.722568 4.192176 11 12 13 14 15 11 C 0.000000 12 H 1.074186 0.000000 13 C 2.551397 3.523157 0.000000 14 H 3.369882 4.256363 1.079920 0.000000 15 H 3.172741 4.109675 1.085029 1.736538 0.000000 16 C 1.516722 2.207227 1.557572 2.203478 2.160960 17 H 2.164067 2.525541 2.193483 2.359372 2.917974 18 H 2.099957 2.537299 2.164051 2.837094 2.252376 19 C 3.677422 4.343636 2.923292 2.505861 3.961522 20 C 2.773471 2.859867 3.636811 3.671857 4.666980 21 O 4.681185 5.427170 3.326339 2.603147 4.211465 22 O 3.264915 2.946421 4.522022 4.590892 5.473058 23 O 3.507553 3.876030 3.316452 2.945075 4.354144 16 17 18 19 20 16 C 0.000000 17 H 1.078292 0.000000 18 H 1.084706 1.726715 0.000000 19 C 3.297017 3.025695 4.339377 0.000000 20 C 2.915774 2.380436 3.855092 2.291014 0.000000 21 O 4.067052 3.804873 5.021900 1.192089 3.420461 22 O 3.481474 2.798253 4.212747 3.420420 1.192336 23 O 3.069572 2.395232 4.033995 1.396007 1.399646 21 22 23 21 O 0.000000 22 O 4.486415 0.000000 23 O 2.267676 2.274239 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369074 0.358630 -0.744311 2 1 0 -2.963738 0.690966 -1.573354 3 6 0 -2.182922 -1.009094 -0.530256 4 1 0 -2.658439 -1.712128 -1.186830 5 6 0 0.446773 -0.722493 -1.112046 6 1 0 0.158804 -1.406806 -1.873936 7 6 0 0.339770 0.645314 -1.177289 8 1 0 0.017849 1.216427 -2.014210 9 6 0 -1.561325 1.239791 -0.078828 10 1 0 -1.567995 2.284689 -0.325886 11 6 0 -1.169400 -1.424222 0.301991 12 1 0 -0.899918 -2.463489 0.336361 13 6 0 -1.118727 0.907942 1.335467 14 1 0 -0.301151 1.542687 1.643520 15 1 0 -1.960892 1.153372 1.974066 16 6 0 -0.787138 -0.602887 1.518432 17 1 0 0.245489 -0.747606 1.793120 18 1 0 -1.372381 -0.988670 2.346230 19 6 0 1.328094 1.221460 -0.233103 20 6 0 1.537040 -1.059434 -0.182009 21 8 0 1.582682 2.353487 0.040351 22 8 0 2.016598 -2.111355 0.109796 23 8 0 1.966199 0.145433 0.386432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2037530 0.9024748 0.6879007 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6815632577 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997978 0.041618 0.000138 -0.048050 Ang= 7.29 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602878724 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0019 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 0.000701661 0.001214244 -0.001202326 2 1 -0.000447018 -0.000433439 0.000441210 3 6 -0.002227637 -0.000198147 -0.003059614 4 1 -0.000573329 -0.000202546 -0.000256833 5 6 0.004353643 -0.000012170 0.003515271 6 1 -0.001056038 -0.000582220 -0.001114406 7 6 -0.000057241 0.000437967 -0.000716122 8 1 0.000408403 -0.000961304 0.001090462 9 6 0.002094493 -0.001978945 -0.002252029 10 1 -0.000115039 0.001072323 0.001426318 11 6 -0.000613576 0.001181370 0.005891963 12 1 -0.000007484 0.000287868 0.000059082 13 6 -0.000092189 -0.000300366 0.000156266 14 1 -0.000907656 0.000366416 -0.000007941 15 1 0.000589348 0.000018087 -0.000364953 16 6 0.000900307 -0.000753284 -0.001228659 17 1 0.000123601 -0.000392255 0.000779537 18 1 0.000290277 0.000058569 0.000897750 19 6 0.000810171 -0.001456439 0.000703745 20 6 -0.003211522 0.001133074 -0.004561989 21 8 -0.001270804 0.000948523 0.000145504 22 8 0.002545977 -0.000587296 -0.000611566 23 8 -0.002238349 0.001139970 0.000269331 ------------------------------------------------------------------- Cartesian Forces: Max 0.005891963 RMS 0.001555059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004498688 RMS 0.000955181 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 26 28 36 37 42 43 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11085 0.00194 0.00724 0.01216 0.01228 Eigenvalues --- 0.01692 0.02002 0.02244 0.02426 0.03122 Eigenvalues --- 0.03456 0.03926 0.04166 0.04470 0.04567 Eigenvalues --- 0.04945 0.05032 0.05317 0.05608 0.06242 Eigenvalues --- 0.07159 0.07442 0.08111 0.08791 0.08975 Eigenvalues --- 0.09499 0.10629 0.11055 0.13184 0.13562 Eigenvalues --- 0.14213 0.15763 0.17179 0.18837 0.20487 Eigenvalues --- 0.21974 0.22727 0.23415 0.26153 0.27303 Eigenvalues --- 0.28810 0.30043 0.33224 0.33596 0.34713 Eigenvalues --- 0.37956 0.38123 0.38827 0.39835 0.39931 Eigenvalues --- 0.40097 0.40402 0.40587 0.40718 0.40830 Eigenvalues --- 0.44000 0.46972 0.50760 0.56021 0.65060 Eigenvalues --- 0.71740 0.80860 0.88587 Eigenvectors required to have negative eigenvalues: R8 R7 R2 D8 D42 1 -0.65625 0.19746 -0.17951 -0.17909 0.17569 D19 R3 D49 D9 D6 1 -0.15618 0.15070 -0.14807 0.14259 -0.14048 RFO step: Lambda0=1.794395385D-06 Lambda=-1.22753453D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07096442 RMS(Int)= 0.00168015 Iteration 2 RMS(Cart)= 0.00269684 RMS(Int)= 0.00020701 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00020701 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02772 0.00001 0.00000 0.00023 0.00023 2.02796 R2 2.63963 0.00147 0.00000 0.00129 0.00145 2.64108 R3 2.58538 0.00087 0.00000 0.00348 0.00363 2.58901 R4 2.02779 0.00005 0.00000 0.00014 0.00014 2.02794 R5 2.59945 -0.00436 0.00000 -0.00985 -0.00985 2.58960 R6 2.01031 -0.00047 0.00000 -0.00099 -0.00099 2.00931 R7 2.59561 -0.00031 0.00000 -0.00040 -0.00035 2.59526 R8 4.26925 0.00055 0.00000 0.00095 0.00095 4.27020 R9 2.78193 0.00450 0.00000 0.01744 0.01751 2.79945 R10 2.00902 0.00040 0.00000 0.00045 0.00045 2.00947 R11 2.80305 -0.00012 0.00000 -0.00246 -0.00250 2.80055 R12 2.02905 0.00006 0.00000 0.00029 0.00029 2.02935 R13 2.86980 -0.00015 0.00000 -0.00065 -0.00068 2.86913 R14 2.02992 0.00003 0.00000 -0.00030 -0.00030 2.02961 R15 2.86619 0.00150 0.00000 0.00567 0.00557 2.87176 R16 2.04075 -0.00035 0.00000 -0.00127 -0.00127 2.03948 R17 2.05041 0.00003 0.00000 -0.00032 -0.00032 2.05009 R18 2.94338 0.00020 0.00000 0.00151 0.00136 2.94474 R19 2.03768 -0.00086 0.00000 0.00031 0.00031 2.03799 R20 2.04980 -0.00005 0.00000 -0.00006 -0.00006 2.04974 R21 2.25272 -0.00128 0.00000 -0.00157 -0.00157 2.25115 R22 2.63807 0.00051 0.00000 -0.00042 -0.00049 2.63758 R23 2.25319 -0.00220 0.00000 -0.00242 -0.00242 2.25077 R24 2.64495 -0.00239 0.00000 -0.00775 -0.00776 2.63718 A1 2.08923 -0.00111 0.00000 -0.00613 -0.00598 2.08325 A2 2.09849 0.00024 0.00000 -0.00122 -0.00115 2.09734 A3 2.06851 0.00091 0.00000 0.00763 0.00744 2.07596 A4 2.08139 0.00063 0.00000 0.00243 0.00261 2.08400 A5 2.07877 -0.00001 0.00000 -0.00110 -0.00145 2.07732 A6 2.09322 -0.00065 0.00000 0.00085 0.00100 2.09422 A7 2.19626 0.00109 0.00000 0.01211 0.01203 2.20830 A8 1.62564 -0.00118 0.00000 -0.03419 -0.03401 1.59162 A9 2.10100 -0.00092 0.00000 -0.01213 -0.01179 2.08921 A10 1.85805 -0.00152 0.00000 0.01022 0.01016 1.86821 A11 1.89192 -0.00028 0.00000 -0.00458 -0.00490 1.88701 A12 1.63413 0.00316 0.00000 0.03874 0.03872 1.67286 A13 2.20924 0.00036 0.00000 0.00001 -0.00004 2.20920 A14 1.88037 -0.00053 0.00000 0.00266 0.00268 1.88305 A15 2.08771 0.00011 0.00000 0.00161 0.00159 2.08930 A16 2.10735 -0.00081 0.00000 -0.01189 -0.01182 2.09554 A17 2.07639 -0.00106 0.00000 0.00642 0.00586 2.08226 A18 2.01390 0.00201 0.00000 0.01209 0.01242 2.02632 A19 1.62549 -0.00121 0.00000 0.01146 0.01151 1.63700 A20 2.08998 0.00022 0.00000 0.00525 0.00533 2.09531 A21 2.10309 -0.00043 0.00000 -0.01043 -0.01076 2.09233 A22 1.71234 0.00041 0.00000 0.00371 0.00364 1.71599 A23 1.72489 0.00088 0.00000 -0.00514 -0.00516 1.71973 A24 2.02086 0.00019 0.00000 0.00113 0.00132 2.02219 A25 1.93677 0.00029 0.00000 0.00568 0.00610 1.94287 A26 1.84677 0.00027 0.00000 0.00171 0.00196 1.84873 A27 1.96427 -0.00056 0.00000 0.00113 0.00008 1.96435 A28 1.86165 -0.00005 0.00000 -0.00395 -0.00409 1.85756 A29 1.95568 -0.00018 0.00000 -0.00710 -0.00686 1.94882 A30 1.89179 0.00029 0.00000 0.00270 0.00303 1.89482 A31 1.95779 0.00095 0.00000 0.00847 0.00739 1.96517 A32 1.95303 -0.00002 0.00000 -0.00827 -0.00796 1.94506 A33 1.85823 -0.00074 0.00000 -0.00565 -0.00530 1.85292 A34 1.94333 -0.00068 0.00000 0.00127 0.00163 1.94497 A35 1.89628 0.00011 0.00000 -0.00169 -0.00137 1.89491 A36 1.84892 0.00036 0.00000 0.00552 0.00532 1.85424 A37 2.28784 -0.00018 0.00000 -0.00020 -0.00017 2.28767 A38 1.86258 0.00097 0.00000 0.00069 0.00059 1.86316 A39 2.13239 -0.00076 0.00000 -0.00022 -0.00020 2.13219 A40 2.28420 0.00192 0.00000 0.00500 0.00496 2.28916 A41 1.86151 -0.00044 0.00000 -0.00091 -0.00083 1.86067 A42 2.13737 -0.00149 0.00000 -0.00414 -0.00418 2.13319 A43 1.92105 0.00031 0.00000 0.00260 0.00253 1.92358 D1 -0.02541 0.00009 0.00000 0.01607 0.01612 -0.00929 D2 2.85621 -0.00010 0.00000 0.02551 0.02571 2.88192 D3 -2.92032 -0.00013 0.00000 0.01497 0.01483 -2.90548 D4 -0.03869 -0.00032 0.00000 0.02440 0.02442 -0.01427 D5 0.08279 -0.00090 0.00000 -0.01621 -0.01604 0.06675 D6 2.77207 -0.00005 0.00000 0.00346 0.00356 2.77563 D7 2.97634 -0.00088 0.00000 -0.01580 -0.01543 2.96091 D8 -0.61756 -0.00003 0.00000 0.00387 0.00417 -0.61339 D9 -1.18126 -0.00005 0.00000 0.00458 0.00448 -1.17678 D10 -2.94732 0.00015 0.00000 -0.00742 -0.00762 -2.95494 D11 0.60177 0.00015 0.00000 0.00368 0.00342 0.60519 D12 1.69857 -0.00006 0.00000 0.01432 0.01436 1.71293 D13 -0.06748 0.00015 0.00000 0.00232 0.00226 -0.06522 D14 -2.80158 0.00015 0.00000 0.01341 0.01330 -2.78828 D15 -0.07612 0.00019 0.00000 0.05074 0.05073 -0.02539 D16 -2.73023 0.00032 0.00000 0.04099 0.04099 -2.68924 D17 -1.93473 0.00247 0.00000 0.08162 0.08160 -1.85313 D18 1.69435 0.00260 0.00000 0.07187 0.07186 1.76621 D19 2.60904 -0.00036 0.00000 0.03620 0.03618 2.64522 D20 -0.04507 -0.00023 0.00000 0.02645 0.02644 -0.01863 D21 -1.11191 -0.00050 0.00000 -0.08341 -0.08373 -1.19563 D22 0.99377 -0.00045 0.00000 -0.07524 -0.07536 0.91842 D23 3.05027 0.00006 0.00000 -0.07438 -0.07433 2.97594 D24 1.13739 -0.00028 0.00000 -0.08158 -0.08191 1.05548 D25 -3.04011 -0.00023 0.00000 -0.07340 -0.07354 -3.11365 D26 -0.98362 0.00028 0.00000 -0.07254 -0.07252 -1.05614 D27 3.06417 0.00023 0.00000 -0.07149 -0.07140 2.99277 D28 -1.11334 0.00027 0.00000 -0.06331 -0.06303 -1.17636 D29 0.94316 0.00079 0.00000 -0.06246 -0.06200 0.88116 D30 -0.34310 -0.00010 0.00000 -0.02769 -0.02762 -0.37073 D31 2.81443 0.00003 0.00000 -0.02400 -0.02393 2.79050 D32 -3.05767 -0.00020 0.00000 -0.02143 -0.02143 -3.07910 D33 0.09987 -0.00007 0.00000 -0.01774 -0.01774 0.08213 D34 1.32870 0.00030 0.00000 -0.04597 -0.04601 1.28269 D35 -1.79695 0.00043 0.00000 -0.04228 -0.04232 -1.83927 D36 -3.13770 -0.00056 0.00000 -0.03608 -0.03611 3.10937 D37 -0.02581 0.00055 0.00000 -0.02554 -0.02560 -0.05141 D38 0.45135 -0.00055 0.00000 -0.04447 -0.04449 0.40686 D39 -2.71995 0.00057 0.00000 -0.03393 -0.03398 -2.75393 D40 2.88875 -0.00087 0.00000 -0.07150 -0.07160 2.81715 D41 -1.38167 -0.00063 0.00000 -0.07239 -0.07230 -1.45397 D42 0.68138 -0.00042 0.00000 -0.06744 -0.06735 0.61402 D43 -0.68165 -0.00073 0.00000 -0.05885 -0.05882 -0.74047 D44 1.33112 -0.00049 0.00000 -0.05975 -0.05952 1.27160 D45 -2.88902 -0.00028 0.00000 -0.05480 -0.05457 -2.94359 D46 -0.46782 -0.00026 0.00000 -0.06440 -0.06442 -0.53224 D47 -2.66651 -0.00008 0.00000 -0.06623 -0.06609 -2.73261 D48 1.60426 -0.00006 0.00000 -0.06525 -0.06530 1.53896 D49 1.25931 -0.00126 0.00000 -0.05660 -0.05665 1.20266 D50 -0.93938 -0.00108 0.00000 -0.05843 -0.05832 -0.99771 D51 -2.95179 -0.00107 0.00000 -0.05744 -0.05753 -3.00932 D52 3.06589 -0.00027 0.00000 -0.05479 -0.05488 3.01101 D53 0.86719 -0.00009 0.00000 -0.05662 -0.05655 0.81064 D54 -1.14522 -0.00008 0.00000 -0.05563 -0.05576 -1.20098 D55 -0.14149 -0.00036 0.00000 0.08670 0.08677 -0.05472 D56 2.06248 -0.00018 0.00000 0.08331 0.08323 2.14571 D57 -2.19099 -0.00007 0.00000 0.08971 0.08981 -2.10118 D58 -2.33867 -0.00015 0.00000 0.08386 0.08403 -2.25463 D59 -0.13470 0.00002 0.00000 0.08047 0.08049 -0.05421 D60 1.89502 0.00013 0.00000 0.08687 0.08707 1.98209 D61 1.89488 -0.00017 0.00000 0.09116 0.09115 1.98603 D62 -2.18434 0.00000 0.00000 0.08777 0.08761 -2.09673 D63 -0.15462 0.00011 0.00000 0.09418 0.09419 -0.06043 D64 0.09069 -0.00048 0.00000 0.01499 0.01496 0.10565 D65 -3.07735 0.00052 0.00000 0.02438 0.02432 -3.05303 D66 -0.11755 0.00046 0.00000 0.00092 0.00095 -0.11659 D67 3.03833 0.00053 0.00000 0.00413 0.00415 3.04248 Item Value Threshold Converged? Maximum Force 0.004499 0.000450 NO RMS Force 0.000955 0.000300 NO Maximum Displacement 0.226863 0.001800 NO RMS Displacement 0.071112 0.001200 NO Predicted change in Energy=-7.426359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875921 1.112359 1.280734 2 1 0 -1.380091 1.491288 2.153782 3 6 0 -3.271886 1.048391 1.258977 4 1 0 -3.827558 1.370928 2.118526 5 6 0 -3.305224 2.885246 -0.745684 6 1 0 -3.934157 3.377925 -0.044056 7 6 0 -1.932436 2.913134 -0.773449 8 1 0 -1.295982 3.448545 -0.110876 9 6 0 -1.187294 0.970632 0.104839 10 1 0 -0.134662 1.180203 0.069188 11 6 0 -3.910303 0.862905 0.060687 12 1 0 -4.975695 0.981770 -0.005199 13 6 0 -1.715736 0.021754 -0.956077 14 1 0 -1.287450 0.236651 -1.923115 15 1 0 -1.361722 -0.964745 -0.676054 16 6 0 -3.272828 -0.006765 -1.010156 17 1 0 -3.637821 0.246695 -1.992808 18 1 0 -3.606764 -1.020053 -0.814563 19 6 0 -1.500250 2.668688 -2.169784 20 6 0 -3.789189 2.648465 -2.125635 21 8 0 -0.414379 2.634984 -2.658499 22 8 0 -4.892201 2.606110 -2.573053 23 8 0 -2.657655 2.435239 -2.914109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073148 0.000000 3 C 1.397599 2.139094 0.000000 4 H 2.139542 2.450679 1.073139 0.000000 5 C 3.048345 3.749154 2.719156 3.281721 0.000000 6 H 3.335295 3.861754 2.750132 2.952315 1.063283 7 C 2.732335 3.300820 3.066292 3.785949 1.373352 8 H 2.780410 2.994429 3.397269 3.961768 2.181133 9 C 1.370045 2.122833 2.384030 3.344572 2.979053 10 H 2.122365 2.448142 3.357848 4.227723 3.691023 11 C 2.385257 3.343334 1.370358 2.121235 2.259694 12 H 3.358464 4.224829 2.122627 2.445377 2.638563 13 C 2.493673 3.455924 2.895177 3.966515 3.281817 14 H 3.373101 4.266589 3.837006 4.906484 3.531686 15 H 2.899618 3.747053 3.383163 4.398340 4.313291 16 C 2.907226 3.979587 2.502462 3.463295 2.904259 17 H 3.817033 4.882679 3.369084 4.266493 2.937327 18 H 3.454456 4.480622 2.947909 3.790587 3.917528 19 C 3.803862 4.482625 4.185745 5.048777 2.309305 20 C 4.198044 5.045416 3.779344 4.432435 1.481403 21 O 4.469010 5.039711 5.101886 6.005630 3.475410 22 O 5.116728 5.993389 4.442562 4.966895 2.436328 23 O 4.467418 5.311001 4.440188 5.275305 2.307362 6 7 8 9 10 6 H 0.000000 7 C 2.180581 0.000000 8 H 2.639966 1.063364 0.000000 9 C 3.655473 2.258304 2.489659 0.000000 10 H 4.390782 2.635351 2.554694 1.073884 0.000000 11 C 2.517314 2.968363 3.680984 2.725496 3.788960 12 H 2.613020 3.685350 4.431303 3.790015 4.845670 13 C 4.125174 2.905235 3.554358 1.518277 2.212006 14 H 4.517026 2.983504 3.687892 2.159017 2.487666 15 H 5.086810 3.920860 4.449818 2.094255 2.581059 16 C 3.581456 3.221566 4.081151 2.558900 3.524480 17 H 3.700006 3.391912 4.390640 3.305947 4.170778 18 H 4.476949 4.274929 5.079691 3.265265 4.204478 19 C 3.308420 1.481988 2.211110 2.855739 3.015529 20 C 2.210453 2.312139 3.303856 3.815756 4.508726 21 O 4.447034 2.436242 2.815935 3.317153 3.104014 22 O 2.812361 3.477506 4.439010 4.855123 5.625729 23 O 3.279530 2.310140 3.277050 3.663479 4.103739 11 12 13 14 15 11 C 0.000000 12 H 1.074026 0.000000 13 C 2.560755 3.528900 0.000000 14 H 3.347688 4.223358 1.079246 0.000000 15 H 3.221546 4.159300 1.084859 1.733213 0.000000 16 C 1.519672 2.210632 1.558292 2.198743 2.163719 17 H 2.161203 2.506159 2.195408 2.351425 2.895178 18 H 2.098506 2.556626 2.163648 2.861364 2.249991 19 C 3.747560 4.428300 2.919894 2.453759 3.930936 20 C 2.825403 2.946510 3.544952 3.480885 4.587938 21 O 4.770295 5.529803 3.379459 2.656133 4.217297 22 O 3.307487 3.039626 4.402662 4.362451 5.367858 23 O 3.590372 3.993450 3.247462 2.773684 4.271794 16 17 18 19 20 16 C 0.000000 17 H 1.078456 0.000000 18 H 1.084676 1.730282 0.000000 19 C 3.412451 3.235209 4.458793 0.000000 20 C 2.925948 2.410198 3.900027 2.289454 0.000000 21 O 4.226890 4.066650 5.191408 1.191257 3.416646 22 O 3.448497 2.734409 4.230093 3.416412 1.191055 23 O 3.157033 2.568899 4.153064 1.395745 1.395537 21 22 23 21 O 0.000000 22 O 4.478730 0.000000 23 O 2.266610 2.266873 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329471 0.570335 -0.694882 2 1 0 -2.902390 1.024135 -1.480679 3 6 0 -2.260517 -0.823220 -0.614078 4 1 0 -2.788255 -1.419458 -1.333536 5 6 0 0.407199 -0.701292 -1.126166 6 1 0 0.107200 -1.357855 -1.906869 7 6 0 0.362802 0.671135 -1.150033 8 1 0 0.042237 1.280773 -1.960170 9 6 0 -1.446226 1.321321 0.035133 10 1 0 -1.369441 2.378721 -0.135852 11 6 0 -1.301333 -1.396509 0.179134 12 1 0 -1.118959 -2.453495 0.123890 13 6 0 -1.010454 0.832841 1.405043 14 1 0 -0.102069 1.320116 1.724687 15 1 0 -1.786664 1.148114 2.094260 16 6 0 -0.885768 -0.718907 1.474342 17 1 0 0.103824 -1.021675 1.777832 18 1 0 -1.562898 -1.086103 2.238007 19 6 0 1.394912 1.176379 -0.214210 20 6 0 1.484534 -1.111245 -0.195661 21 8 0 1.727089 2.287238 0.059184 22 8 0 1.908799 -2.187719 0.086856 23 8 0 1.974530 0.058194 0.387297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2032559 0.8990882 0.6854072 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0636958931 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999263 -0.025396 0.000031 0.028793 Ang= -4.40 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603527697 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0019 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 -0.000290649 0.000039244 0.000064645 2 1 0.000019859 -0.000078024 0.000023967 3 6 0.000320295 -0.000100235 0.000172444 4 1 0.000024384 -0.000000820 0.000025609 5 6 -0.000278059 -0.000300132 -0.000134348 6 1 -0.000066390 0.000109656 -0.000124391 7 6 0.000145946 0.000129463 0.000231025 8 1 -0.000009841 0.000003790 -0.000018137 9 6 -0.000044513 0.000043598 -0.000060181 10 1 0.000030920 -0.000096626 0.000017566 11 6 0.000119255 0.000066280 -0.000418246 12 1 0.000000054 0.000144437 0.000025830 13 6 -0.000052143 0.000037437 0.000114683 14 1 0.000154966 0.000154229 0.000018940 15 1 0.000080294 -0.000025215 -0.000226840 16 6 -0.000210499 0.000179609 -0.000014593 17 1 -0.000178415 -0.000289921 -0.000083107 18 1 0.000022027 0.000062550 0.000188668 19 6 -0.000017379 0.000090717 -0.000197907 20 6 0.000179607 0.000039698 0.000100659 21 8 -0.000032769 0.000021760 0.000020148 22 8 -0.000098862 0.000012858 0.000118003 23 8 0.000181911 -0.000244353 0.000155562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418246 RMS 0.000141488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300431 RMS 0.000091617 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 18 25 26 28 30 37 38 41 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10955 0.00188 0.00508 0.01158 0.01323 Eigenvalues --- 0.01656 0.02017 0.02315 0.02491 0.03123 Eigenvalues --- 0.03527 0.03957 0.04141 0.04480 0.04541 Eigenvalues --- 0.04944 0.05186 0.05365 0.05627 0.06203 Eigenvalues --- 0.07155 0.07550 0.08013 0.08733 0.09009 Eigenvalues --- 0.09510 0.10633 0.11087 0.13208 0.13574 Eigenvalues --- 0.14233 0.15963 0.17260 0.18956 0.20450 Eigenvalues --- 0.21902 0.22708 0.23490 0.26145 0.27433 Eigenvalues --- 0.28759 0.30226 0.33206 0.33764 0.34722 Eigenvalues --- 0.37963 0.38123 0.38808 0.39835 0.39931 Eigenvalues --- 0.40098 0.40405 0.40588 0.40718 0.40829 Eigenvalues --- 0.43960 0.47020 0.50803 0.56134 0.65080 Eigenvalues --- 0.71623 0.80894 0.88594 Eigenvectors required to have negative eigenvalues: R8 R7 D8 R2 D42 1 0.66002 -0.19520 0.18172 0.18039 -0.17386 R3 D19 D6 D49 D9 1 -0.14978 0.14843 0.14823 0.14731 -0.14008 RFO step: Lambda0=6.657188807D-07 Lambda=-1.11469953D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03138821 RMS(Int)= 0.00035827 Iteration 2 RMS(Cart)= 0.00051636 RMS(Int)= 0.00005297 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00005297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R2 2.64108 -0.00024 0.00000 0.00087 0.00093 2.64201 R3 2.58901 0.00008 0.00000 -0.00115 -0.00111 2.58790 R4 2.02794 0.00001 0.00000 0.00009 0.00009 2.02802 R5 2.58960 0.00021 0.00000 -0.00034 -0.00032 2.58928 R6 2.00931 0.00001 0.00000 0.00009 0.00009 2.00940 R7 2.59526 0.00013 0.00000 -0.00110 -0.00109 2.59416 R8 4.27020 -0.00017 0.00000 -0.00168 -0.00168 4.26852 R9 2.79945 -0.00030 0.00000 -0.00142 -0.00141 2.79803 R10 2.00947 -0.00002 0.00000 -0.00015 -0.00015 2.00931 R11 2.80055 0.00006 0.00000 -0.00079 -0.00079 2.79976 R12 2.02935 0.00001 0.00000 0.00014 0.00014 2.02949 R13 2.86913 -0.00005 0.00000 0.00065 0.00063 2.86976 R14 2.02961 0.00001 0.00000 0.00002 0.00002 2.02964 R15 2.87176 -0.00013 0.00000 -0.00207 -0.00210 2.86966 R16 2.03948 0.00008 0.00000 -0.00028 -0.00028 2.03920 R17 2.05009 -0.00001 0.00000 -0.00009 -0.00009 2.05000 R18 2.94474 0.00014 0.00000 0.00145 0.00139 2.94613 R19 2.03799 0.00007 0.00000 0.00090 0.00090 2.03888 R20 2.04974 -0.00003 0.00000 0.00009 0.00009 2.04983 R21 2.25115 -0.00004 0.00000 -0.00021 -0.00021 2.25094 R22 2.63758 -0.00008 0.00000 -0.00068 -0.00068 2.63689 R23 2.25077 0.00005 0.00000 0.00031 0.00031 2.25107 R24 2.63718 0.00010 0.00000 0.00054 0.00055 2.63773 A1 2.08325 0.00002 0.00000 0.00001 0.00006 2.08331 A2 2.09734 -0.00001 0.00000 -0.00087 -0.00084 2.09649 A3 2.07596 -0.00001 0.00000 0.00067 0.00061 2.07656 A4 2.08400 -0.00004 0.00000 -0.00144 -0.00139 2.08261 A5 2.07732 0.00000 0.00000 -0.00029 -0.00037 2.07695 A6 2.09422 0.00005 0.00000 0.00148 0.00152 2.09574 A7 2.20830 -0.00009 0.00000 -0.00019 -0.00018 2.20812 A8 1.59162 0.00013 0.00000 -0.00592 -0.00592 1.58570 A9 2.08921 0.00002 0.00000 -0.00004 -0.00003 2.08918 A10 1.86821 0.00014 0.00000 0.00674 0.00675 1.87496 A11 1.88701 0.00007 0.00000 -0.00122 -0.00124 1.88577 A12 1.67286 -0.00030 0.00000 0.00304 0.00304 1.67590 A13 2.20920 0.00000 0.00000 0.00109 0.00109 2.21029 A14 1.88305 -0.00006 0.00000 0.00157 0.00154 1.88459 A15 2.08930 0.00006 0.00000 0.00123 0.00122 2.09053 A16 2.09554 0.00001 0.00000 0.00080 0.00085 2.09638 A17 2.08226 0.00004 0.00000 0.00524 0.00509 2.08735 A18 2.02632 -0.00007 0.00000 -0.00247 -0.00241 2.02391 A19 1.63700 0.00015 0.00000 0.00616 0.00619 1.64319 A20 2.09531 0.00000 0.00000 0.00005 0.00009 2.09541 A21 2.09233 0.00004 0.00000 -0.00410 -0.00422 2.08811 A22 1.71599 -0.00001 0.00000 -0.00360 -0.00361 1.71237 A23 1.71973 -0.00013 0.00000 0.00351 0.00352 1.72325 A24 2.02219 -0.00004 0.00000 0.00151 0.00155 2.02374 A25 1.94287 -0.00007 0.00000 0.00015 0.00025 1.94312 A26 1.84873 0.00000 0.00000 0.00109 0.00118 1.84991 A27 1.96435 -0.00002 0.00000 0.00105 0.00075 1.96510 A28 1.85756 -0.00006 0.00000 -0.00343 -0.00347 1.85409 A29 1.94882 0.00013 0.00000 0.00183 0.00192 1.95073 A30 1.89482 0.00001 0.00000 -0.00106 -0.00099 1.89383 A31 1.96517 -0.00006 0.00000 0.00026 -0.00006 1.96511 A32 1.94506 0.00000 0.00000 0.00089 0.00099 1.94605 A33 1.85292 0.00000 0.00000 -0.00436 -0.00428 1.84865 A34 1.94497 0.00008 0.00000 0.00413 0.00423 1.94920 A35 1.89491 0.00002 0.00000 -0.00097 -0.00089 1.89402 A36 1.85424 -0.00005 0.00000 -0.00053 -0.00058 1.85366 A37 2.28767 0.00001 0.00000 0.00087 0.00088 2.28855 A38 1.86316 -0.00004 0.00000 -0.00135 -0.00139 1.86178 A39 2.13219 0.00003 0.00000 0.00045 0.00046 2.13265 A40 2.28916 -0.00016 0.00000 -0.00214 -0.00214 2.28702 A41 1.86067 -0.00001 0.00000 0.00066 0.00065 1.86132 A42 2.13319 0.00017 0.00000 0.00150 0.00150 2.13470 A43 1.92358 0.00004 0.00000 -0.00071 -0.00074 1.92283 D1 -0.00929 0.00004 0.00000 0.01062 0.01062 0.00133 D2 2.88192 0.00007 0.00000 0.00972 0.00976 2.89168 D3 -2.90548 0.00004 0.00000 0.01159 0.01157 -2.89392 D4 -0.01427 0.00007 0.00000 0.01069 0.01070 -0.00357 D5 0.06675 0.00001 0.00000 -0.00297 -0.00296 0.06379 D6 2.77563 -0.00005 0.00000 0.00570 0.00574 2.78137 D7 2.96091 0.00002 0.00000 -0.00381 -0.00378 2.95713 D8 -0.61339 -0.00004 0.00000 0.00486 0.00492 -0.60847 D9 -1.17678 0.00006 0.00000 -0.00261 -0.00262 -1.17941 D10 -2.95494 -0.00001 0.00000 -0.00213 -0.00216 -2.95710 D11 0.60519 0.00001 0.00000 0.00442 0.00437 0.60956 D12 1.71293 0.00007 0.00000 -0.00393 -0.00393 1.70901 D13 -0.06522 0.00000 0.00000 -0.00346 -0.00346 -0.06868 D14 -2.78828 0.00002 0.00000 0.00310 0.00307 -2.78521 D15 -0.02539 0.00004 0.00000 0.02403 0.02403 -0.00136 D16 -2.68924 0.00002 0.00000 0.01514 0.01515 -2.67409 D17 -1.85313 -0.00021 0.00000 0.02640 0.02639 -1.82674 D18 1.76621 -0.00023 0.00000 0.01751 0.01751 1.78371 D19 2.64522 0.00004 0.00000 0.02075 0.02075 2.66597 D20 -0.01863 0.00002 0.00000 0.01186 0.01187 -0.00676 D21 -1.19563 -0.00010 0.00000 -0.03292 -0.03296 -1.22859 D22 0.91842 -0.00008 0.00000 -0.03217 -0.03217 0.88625 D23 2.97594 -0.00015 0.00000 -0.03063 -0.03059 2.94534 D24 1.05548 -0.00011 0.00000 -0.03371 -0.03376 1.02172 D25 -3.11365 -0.00009 0.00000 -0.03296 -0.03297 3.13656 D26 -1.05614 -0.00016 0.00000 -0.03142 -0.03139 -1.08753 D27 2.99277 -0.00011 0.00000 -0.03237 -0.03240 2.96037 D28 -1.17636 -0.00009 0.00000 -0.03161 -0.03161 -1.20797 D29 0.88116 -0.00016 0.00000 -0.03008 -0.03003 0.85112 D30 -0.37073 -0.00003 0.00000 -0.00556 -0.00556 -0.37629 D31 2.79050 0.00001 0.00000 -0.00679 -0.00679 2.78372 D32 -3.07910 0.00000 0.00000 -0.00253 -0.00253 -3.08163 D33 0.08213 0.00005 0.00000 -0.00375 -0.00375 0.07838 D34 1.28269 -0.00005 0.00000 -0.01068 -0.01068 1.27201 D35 -1.83927 -0.00001 0.00000 -0.01191 -0.01190 -1.85117 D36 3.10937 0.00000 0.00000 -0.01336 -0.01336 3.09601 D37 -0.05141 -0.00009 0.00000 -0.01583 -0.01584 -0.06725 D38 0.40686 0.00000 0.00000 -0.02147 -0.02148 0.38538 D39 -2.75393 -0.00009 0.00000 -0.02395 -0.02395 -2.77788 D40 2.81715 0.00007 0.00000 -0.03226 -0.03230 2.78485 D41 -1.45397 -0.00005 0.00000 -0.03563 -0.03562 -1.48959 D42 0.61402 -0.00004 0.00000 -0.03566 -0.03566 0.57836 D43 -0.74047 0.00003 0.00000 -0.02323 -0.02325 -0.76372 D44 1.27160 -0.00008 0.00000 -0.02660 -0.02657 1.24503 D45 -2.94359 -0.00008 0.00000 -0.02662 -0.02661 -2.97020 D46 -0.53224 -0.00007 0.00000 -0.03499 -0.03498 -0.56722 D47 -2.73261 -0.00014 0.00000 -0.04145 -0.04142 -2.77402 D48 1.53896 -0.00007 0.00000 -0.03878 -0.03879 1.50017 D49 1.20266 0.00004 0.00000 -0.02661 -0.02661 1.17605 D50 -0.99771 -0.00003 0.00000 -0.03307 -0.03305 -1.03076 D51 -3.00932 0.00003 0.00000 -0.03040 -0.03043 -3.03975 D52 3.01101 -0.00006 0.00000 -0.02843 -0.02844 2.98257 D53 0.81064 -0.00012 0.00000 -0.03490 -0.03488 0.77576 D54 -1.20098 -0.00006 0.00000 -0.03223 -0.03225 -1.23323 D55 -0.05472 0.00010 0.00000 0.04701 0.04701 -0.00771 D56 2.14571 0.00012 0.00000 0.05173 0.05170 2.19741 D57 -2.10118 0.00012 0.00000 0.05286 0.05289 -2.04829 D58 -2.25463 0.00010 0.00000 0.04451 0.04453 -2.21010 D59 -0.05421 0.00012 0.00000 0.04923 0.04923 -0.00499 D60 1.98209 0.00012 0.00000 0.05036 0.05041 2.03250 D61 1.98603 0.00009 0.00000 0.04830 0.04827 2.03430 D62 -2.09673 0.00011 0.00000 0.05302 0.05297 -2.04376 D63 -0.06043 0.00012 0.00000 0.05415 0.05415 -0.00628 D64 0.10565 0.00012 0.00000 0.01352 0.01351 0.11916 D65 -3.05303 0.00004 0.00000 0.01133 0.01132 -3.04172 D66 -0.11659 -0.00011 0.00000 -0.00658 -0.00658 -0.12317 D67 3.04248 -0.00007 0.00000 -0.00762 -0.00762 3.03485 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.105146 0.001800 NO RMS Displacement 0.031394 0.001200 NO Predicted change in Energy=-5.836585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869221 1.103424 1.274762 2 1 0 -1.362254 1.472269 2.145731 3 6 0 -3.266386 1.053695 1.264349 4 1 0 -3.810609 1.386432 2.127386 5 6 0 -3.308215 2.881729 -0.756508 6 1 0 -3.955227 3.376389 -0.072875 7 6 0 -1.936200 2.927068 -0.761344 8 1 0 -1.316641 3.463655 -0.084003 9 6 0 -1.191498 0.962776 0.093100 10 1 0 -0.137711 1.165189 0.048927 11 6 0 -3.915685 0.870007 0.071835 12 1 0 -4.980550 0.997531 0.013879 13 6 0 -1.735279 0.032879 -0.977308 14 1 0 -1.332296 0.274392 -1.948762 15 1 0 -1.362597 -0.955859 -0.731695 16 6 0 -3.293473 -0.015453 -0.993451 17 1 0 -3.689018 0.206263 -1.972469 18 1 0 -3.609224 -1.026901 -0.761287 19 6 0 -1.475673 2.689300 -2.149301 20 6 0 -3.763508 2.623326 -2.141526 21 8 0 -0.382093 2.681577 -2.621378 22 8 0 -4.858714 2.559690 -2.605715 23 8 0 -2.615128 2.420969 -2.908732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073149 0.000000 3 C 1.398089 2.139570 0.000000 4 H 2.139170 2.449929 1.073184 0.000000 5 C 3.059269 3.767802 2.725311 3.287119 0.000000 6 H 3.366589 3.907864 2.767233 2.970184 1.063329 7 C 2.734208 3.301052 3.063064 3.772497 1.372773 8 H 2.778899 2.989886 3.380454 3.927464 2.181116 9 C 1.369457 2.121800 2.384376 3.343283 2.980721 10 H 2.122407 2.447527 3.358317 4.226005 3.694229 11 C 2.385274 3.344215 1.370190 2.122033 2.258804 12 H 3.358781 4.226374 2.122543 2.446818 2.634464 13 C 2.497164 3.458954 2.900238 3.972181 3.261721 14 H 3.371452 4.266226 3.830418 4.898331 3.481943 15 H 2.919449 3.765022 3.412758 4.433219 4.302688 16 C 2.902615 3.974593 2.498295 3.460106 2.906892 17 H 3.828978 4.896547 3.372500 4.268067 2.963392 18 H 3.422191 4.443589 2.923973 3.769504 3.920206 19 C 3.793954 4.465571 4.187465 5.043753 2.309786 20 C 4.191593 5.046933 3.782970 4.444742 1.480655 21 O 4.458926 5.014825 5.105686 5.998573 3.475628 22 O 5.110370 5.998663 4.447576 4.987715 2.434610 23 O 4.449037 5.293140 4.439390 5.278440 2.307540 6 7 8 9 10 6 H 0.000000 7 C 2.179989 0.000000 8 H 2.640052 1.063282 0.000000 9 C 3.673047 2.267840 2.510264 0.000000 10 H 4.413352 2.644867 2.586599 1.073960 0.000000 11 C 2.510868 2.973895 3.675095 2.725849 3.789557 12 H 2.591868 3.686754 4.417644 3.790039 4.845867 13 C 4.114028 2.909182 3.569801 1.518611 2.210771 14 H 4.474495 2.968392 3.694451 2.159374 2.492251 15 H 5.091577 3.925178 4.466960 2.095406 2.570713 16 C 3.576307 3.248769 4.103554 2.560435 3.526939 17 H 3.705270 3.455716 4.450290 3.328136 4.197304 18 H 4.470189 4.293353 5.087214 3.245642 4.184866 19 C 3.306331 1.481567 2.211418 2.844293 2.990863 20 C 2.209791 2.310025 3.305557 3.790279 4.480028 21 O 4.443526 2.436234 2.814835 3.313277 3.080533 22 O 2.810439 3.475307 4.440998 4.825164 5.592819 23 O 3.278838 2.308323 3.279079 3.628229 4.057380 11 12 13 14 15 11 C 0.000000 12 H 1.074038 0.000000 13 C 2.560401 3.527717 0.000000 14 H 3.333388 4.205312 1.079096 0.000000 15 H 3.240017 4.178659 1.084814 1.730806 0.000000 16 C 1.518560 2.210674 1.559027 2.200647 2.163599 17 H 2.161276 2.497947 2.199432 2.357826 2.881368 18 H 2.094343 2.565100 2.163670 2.878865 2.247945 19 C 3.767882 4.452594 2.915053 2.427458 3.912745 20 C 2.827765 2.961448 3.489919 3.386066 4.534597 21 O 4.798068 5.561151 3.398482 2.673918 4.214645 22 O 3.303575 3.052451 4.335012 4.253211 5.300365 23 O 3.602876 4.020330 3.194919 2.678618 4.208479 16 17 18 19 20 16 C 0.000000 17 H 1.078930 0.000000 18 H 1.084724 1.730325 0.000000 19 C 3.457756 3.331011 4.504306 0.000000 20 C 2.915848 2.424113 3.905512 2.288800 0.000000 21 O 4.289552 4.181389 5.256151 1.191148 3.415790 22 O 3.417709 2.703296 4.222177 3.416150 1.191217 23 O 3.172477 2.633391 4.181813 1.395384 1.395826 21 22 23 21 O 0.000000 22 O 4.478308 0.000000 23 O 2.266481 2.268202 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308587 0.663231 -0.664673 2 1 0 -2.870598 1.169343 -1.426016 3 6 0 -2.286351 -0.734527 -0.643909 4 1 0 -2.830863 -1.280008 -1.390688 5 6 0 0.393260 -0.691082 -1.139001 6 1 0 0.089241 -1.331736 -1.931341 7 6 0 0.382409 0.681615 -1.148510 8 1 0 0.069965 1.308188 -1.948731 9 6 0 -1.395962 1.352567 0.088550 10 1 0 -1.281969 2.412682 -0.040102 11 6 0 -1.349589 -1.372630 0.125976 12 1 0 -1.203313 -2.432077 0.027315 13 6 0 -0.957465 0.794882 1.431267 14 1 0 -0.015517 1.218676 1.743647 15 1 0 -1.695577 1.133005 2.150770 16 6 0 -0.925072 -0.763687 1.450739 17 1 0 0.035480 -1.138468 1.768495 18 1 0 -1.644209 -1.114117 2.183314 19 6 0 1.425775 1.153710 -0.208534 20 6 0 1.449168 -1.134957 -0.200718 21 8 0 1.792553 2.252963 0.067053 22 8 0 1.841722 -2.225065 0.075981 23 8 0 1.963455 0.017075 0.396494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019280 0.9010452 0.6867774 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2892043267 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 -0.011203 -0.000099 0.013605 Ang= -2.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603584019 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0019 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 0.000029568 0.000081469 -0.000154123 2 1 -0.000002674 0.000040905 -0.000028749 3 6 -0.000140380 0.000264366 -0.000344260 4 1 -0.000069766 -0.000151757 -0.000008301 5 6 0.000521154 0.000563887 0.000261679 6 1 -0.000098467 -0.000176406 0.000072794 7 6 -0.000096392 0.000115812 -0.000276318 8 1 0.000028169 -0.000177796 0.000120555 9 6 0.000104823 -0.000315104 0.000085320 10 1 -0.000015724 0.000074534 0.000073553 11 6 -0.000160013 -0.000100024 0.000670325 12 1 0.000024067 0.000049593 0.000026960 13 6 -0.000007084 0.000036121 -0.000104308 14 1 -0.000170228 -0.000003524 -0.000018219 15 1 0.000014861 0.000011902 0.000042890 16 6 0.000117133 -0.000188582 -0.000055627 17 1 0.000087843 0.000105136 0.000016369 18 1 0.000086224 -0.000077908 -0.000015604 19 6 0.000084815 -0.000291397 0.000330230 20 6 -0.000159323 -0.000011149 -0.000358248 21 8 0.000118245 0.000111512 -0.000031319 22 8 0.000303286 -0.000189722 -0.000147664 23 8 -0.000600137 0.000228130 -0.000157935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670325 RMS 0.000202726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507065 RMS 0.000108795 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 25 28 30 32 37 38 40 43 44 45 46 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10883 0.00150 0.00563 0.01055 0.01272 Eigenvalues --- 0.01630 0.01917 0.02232 0.02515 0.03118 Eigenvalues --- 0.03435 0.03939 0.04131 0.04493 0.04567 Eigenvalues --- 0.04909 0.05097 0.05326 0.05597 0.06239 Eigenvalues --- 0.07156 0.07531 0.08031 0.08727 0.09021 Eigenvalues --- 0.09553 0.10617 0.11056 0.13167 0.13582 Eigenvalues --- 0.14234 0.15926 0.17218 0.19049 0.20482 Eigenvalues --- 0.21876 0.22691 0.23521 0.26073 0.27435 Eigenvalues --- 0.28718 0.30343 0.33210 0.33587 0.34688 Eigenvalues --- 0.37967 0.38120 0.38799 0.39836 0.39931 Eigenvalues --- 0.40097 0.40404 0.40588 0.40718 0.40829 Eigenvalues --- 0.43918 0.47029 0.50837 0.56050 0.64995 Eigenvalues --- 0.71497 0.80866 0.88590 Eigenvectors required to have negative eigenvalues: R8 R7 D8 R2 D42 1 -0.66036 0.19438 -0.18334 -0.18059 0.17662 R3 D49 D19 D9 D6 1 0.15167 -0.14963 -0.14594 0.14081 -0.14055 RFO step: Lambda0=1.374931027D-06 Lambda=-1.74247913D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01088834 RMS(Int)= 0.00003566 Iteration 2 RMS(Cart)= 0.00005845 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02796 -0.00001 0.00000 -0.00002 -0.00002 2.02794 R2 2.64201 0.00009 0.00000 -0.00090 -0.00090 2.64110 R3 2.58790 -0.00007 0.00000 0.00088 0.00088 2.58878 R4 2.02802 -0.00002 0.00000 -0.00008 -0.00008 2.02794 R5 2.58928 -0.00039 0.00000 -0.00016 -0.00015 2.58913 R6 2.00940 0.00002 0.00000 0.00013 0.00013 2.00953 R7 2.59416 -0.00010 0.00000 0.00069 0.00068 2.59485 R8 4.26852 0.00025 0.00000 0.00193 0.00193 4.27045 R9 2.79803 0.00051 0.00000 0.00213 0.00213 2.80016 R10 2.00931 0.00000 0.00000 0.00000 0.00000 2.00931 R11 2.79976 -0.00008 0.00000 -0.00075 -0.00075 2.79900 R12 2.02949 0.00000 0.00000 0.00006 0.00006 2.02955 R13 2.86976 -0.00001 0.00000 0.00042 0.00042 2.87018 R14 2.02964 -0.00002 0.00000 -0.00008 -0.00008 2.02956 R15 2.86966 0.00024 0.00000 0.00066 0.00066 2.87032 R16 2.03920 -0.00005 0.00000 -0.00018 -0.00018 2.03901 R17 2.05000 0.00000 0.00000 -0.00008 -0.00008 2.04992 R18 2.94613 -0.00014 0.00000 -0.00027 -0.00027 2.94586 R19 2.03888 -0.00003 0.00000 0.00012 0.00012 2.03900 R20 2.04983 0.00004 0.00000 0.00010 0.00010 2.04993 R21 2.25094 0.00012 0.00000 0.00019 0.00019 2.25113 R22 2.63689 0.00028 0.00000 0.00032 0.00032 2.63722 R23 2.25107 -0.00021 0.00000 -0.00015 -0.00015 2.25092 R24 2.63773 -0.00035 0.00000 -0.00120 -0.00120 2.63653 A1 2.08331 -0.00003 0.00000 0.00039 0.00039 2.08370 A2 2.09649 -0.00003 0.00000 -0.00096 -0.00096 2.09554 A3 2.07656 0.00006 0.00000 0.00023 0.00023 2.07679 A4 2.08261 0.00009 0.00000 0.00126 0.00126 2.08387 A5 2.07695 0.00000 0.00000 -0.00010 -0.00010 2.07684 A6 2.09574 -0.00008 0.00000 0.00001 0.00000 2.09574 A7 2.20812 0.00012 0.00000 0.00085 0.00085 2.20896 A8 1.58570 -0.00018 0.00000 -0.00624 -0.00624 1.57946 A9 2.08918 0.00000 0.00000 0.00095 0.00096 2.09013 A10 1.87496 -0.00011 0.00000 0.00044 0.00044 1.87539 A11 1.88577 -0.00007 0.00000 -0.00116 -0.00117 1.88460 A12 1.67590 0.00022 0.00000 0.00562 0.00562 1.68152 A13 2.21029 -0.00001 0.00000 -0.00050 -0.00050 2.20978 A14 1.88459 0.00004 0.00000 0.00079 0.00078 1.88537 A15 2.09053 -0.00001 0.00000 -0.00090 -0.00090 2.08963 A16 2.09638 -0.00006 0.00000 -0.00098 -0.00098 2.09540 A17 2.08735 0.00000 0.00000 0.00030 0.00029 2.08764 A18 2.02391 0.00010 0.00000 0.00037 0.00037 2.02429 A19 1.64319 -0.00012 0.00000 0.00063 0.00063 1.64381 A20 2.09541 0.00000 0.00000 -0.00019 -0.00019 2.09522 A21 2.08811 -0.00002 0.00000 -0.00076 -0.00076 2.08735 A22 1.71237 0.00000 0.00000 0.00185 0.00185 1.71422 A23 1.72325 0.00010 0.00000 -0.00166 -0.00166 1.72159 A24 2.02374 0.00003 0.00000 0.00060 0.00060 2.02434 A25 1.94312 0.00008 0.00000 0.00125 0.00125 1.94437 A26 1.84991 0.00001 0.00000 -0.00014 -0.00013 1.84977 A27 1.96510 -0.00004 0.00000 0.00007 0.00006 1.96516 A28 1.85409 0.00003 0.00000 0.00035 0.00035 1.85444 A29 1.95073 -0.00008 0.00000 -0.00186 -0.00185 1.94888 A30 1.89383 0.00000 0.00000 0.00043 0.00043 1.89427 A31 1.96511 0.00006 0.00000 -0.00019 -0.00020 1.96491 A32 1.94605 0.00000 0.00000 -0.00151 -0.00150 1.94455 A33 1.84865 0.00003 0.00000 0.00154 0.00154 1.85019 A34 1.94920 -0.00007 0.00000 -0.00045 -0.00045 1.94875 A35 1.89402 -0.00006 0.00000 0.00001 0.00001 1.89403 A36 1.85366 0.00005 0.00000 0.00082 0.00082 1.85448 A37 2.28855 -0.00007 0.00000 -0.00042 -0.00042 2.28814 A38 1.86178 0.00004 0.00000 -0.00005 -0.00005 1.86173 A39 2.13265 0.00003 0.00000 0.00050 0.00050 2.13315 A40 2.28702 0.00031 0.00000 0.00135 0.00135 2.28837 A41 1.86132 0.00002 0.00000 0.00052 0.00051 1.86184 A42 2.13470 -0.00034 0.00000 -0.00191 -0.00191 2.13279 A43 1.92283 -0.00001 0.00000 0.00051 0.00050 1.92334 D1 0.00133 -0.00008 0.00000 -0.00304 -0.00304 -0.00171 D2 2.89168 -0.00003 0.00000 0.00213 0.00213 2.89380 D3 -2.89392 -0.00009 0.00000 -0.00138 -0.00138 -2.89530 D4 -0.00357 -0.00005 0.00000 0.00379 0.00379 0.00022 D5 0.06379 -0.00007 0.00000 0.00131 0.00131 0.06509 D6 2.78137 0.00004 0.00000 0.00056 0.00056 2.78193 D7 2.95713 -0.00006 0.00000 -0.00017 -0.00017 2.95696 D8 -0.60847 0.00005 0.00000 -0.00092 -0.00092 -0.60939 D9 -1.17941 -0.00007 0.00000 0.00177 0.00177 -1.17763 D10 -2.95710 0.00000 0.00000 -0.00073 -0.00074 -2.95783 D11 0.60956 -0.00004 0.00000 0.00006 0.00006 0.60962 D12 1.70901 0.00000 0.00000 0.00716 0.00716 1.71617 D13 -0.06868 0.00007 0.00000 0.00465 0.00465 -0.06403 D14 -2.78521 0.00003 0.00000 0.00545 0.00545 -2.77976 D15 -0.00136 -0.00003 0.00000 0.00304 0.00304 0.00168 D16 -2.67409 -0.00008 0.00000 0.00461 0.00461 -2.66948 D17 -1.82674 0.00024 0.00000 0.01064 0.01064 -1.81610 D18 1.78371 0.00019 0.00000 0.01221 0.01221 1.79593 D19 2.66597 0.00007 0.00000 0.00461 0.00461 2.67058 D20 -0.00676 0.00002 0.00000 0.00619 0.00619 -0.00058 D21 -1.22859 0.00000 0.00000 -0.01099 -0.01100 -1.23959 D22 0.88625 -0.00003 0.00000 -0.01074 -0.01074 0.87551 D23 2.94534 0.00003 0.00000 -0.01006 -0.01006 2.93528 D24 1.02172 0.00003 0.00000 -0.01255 -0.01255 1.00918 D25 3.13656 0.00000 0.00000 -0.01229 -0.01229 3.12428 D26 -1.08753 0.00006 0.00000 -0.01161 -0.01161 -1.09914 D27 2.96037 0.00000 0.00000 -0.01157 -0.01157 2.94880 D28 -1.20797 -0.00002 0.00000 -0.01132 -0.01131 -1.21929 D29 0.85112 0.00004 0.00000 -0.01064 -0.01063 0.84049 D30 -0.37629 0.00003 0.00000 -0.00872 -0.00872 -0.38502 D31 2.78372 0.00005 0.00000 -0.00604 -0.00604 2.77768 D32 -3.08163 -0.00010 0.00000 -0.01019 -0.01019 -3.09182 D33 0.07838 -0.00008 0.00000 -0.00750 -0.00750 0.07088 D34 1.27201 -0.00005 0.00000 -0.01256 -0.01256 1.25944 D35 -1.85117 -0.00003 0.00000 -0.00988 -0.00988 -1.86105 D36 3.09601 -0.00006 0.00000 -0.00434 -0.00434 3.09167 D37 -0.06725 0.00007 0.00000 -0.00265 -0.00265 -0.06990 D38 0.38538 -0.00011 0.00000 -0.00298 -0.00298 0.38240 D39 -2.77788 0.00002 0.00000 -0.00129 -0.00129 -2.77917 D40 2.78485 -0.00015 0.00000 -0.00735 -0.00735 2.77750 D41 -1.48959 -0.00006 0.00000 -0.00640 -0.00639 -1.49598 D42 0.57836 -0.00008 0.00000 -0.00592 -0.00592 0.57244 D43 -0.76372 -0.00008 0.00000 -0.00839 -0.00839 -0.77211 D44 1.24503 0.00001 0.00000 -0.00744 -0.00743 1.23760 D45 -2.97020 0.00000 0.00000 -0.00696 -0.00696 -2.97716 D46 -0.56722 0.00002 0.00000 -0.00674 -0.00674 -0.57396 D47 -2.77402 0.00008 0.00000 -0.00477 -0.00477 -2.77879 D48 1.50017 0.00000 0.00000 -0.00586 -0.00586 1.49431 D49 1.17605 -0.00007 0.00000 -0.00719 -0.00719 1.16885 D50 -1.03076 -0.00002 0.00000 -0.00522 -0.00522 -1.03598 D51 -3.03975 -0.00009 0.00000 -0.00632 -0.00632 -3.04607 D52 2.98257 -0.00001 0.00000 -0.00580 -0.00581 2.97676 D53 0.77576 0.00005 0.00000 -0.00383 -0.00384 0.77193 D54 -1.23323 -0.00003 0.00000 -0.00493 -0.00493 -1.23816 D55 -0.00771 -0.00001 0.00000 0.00876 0.00876 0.00105 D56 2.19741 -0.00002 0.00000 0.00622 0.00622 2.20363 D57 -2.04829 -0.00004 0.00000 0.00697 0.00697 -2.04132 D58 -2.21010 -0.00002 0.00000 0.00853 0.00853 -2.20157 D59 -0.00499 -0.00004 0.00000 0.00599 0.00599 0.00100 D60 2.03250 -0.00005 0.00000 0.00674 0.00674 2.03924 D61 2.03430 -0.00001 0.00000 0.00891 0.00891 2.04321 D62 -2.04376 -0.00003 0.00000 0.00637 0.00637 -2.03740 D63 -0.00628 -0.00005 0.00000 0.00712 0.00712 0.00084 D64 0.11916 -0.00012 0.00000 -0.00216 -0.00216 0.11700 D65 -3.04172 0.00000 0.00000 -0.00067 -0.00067 -3.04239 D66 -0.12317 0.00013 0.00000 0.00582 0.00583 -0.11735 D67 3.03485 0.00014 0.00000 0.00818 0.00818 3.04303 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.035382 0.001800 NO RMS Displacement 0.010893 0.001200 NO Predicted change in Energy=-8.054778D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866841 1.103800 1.271450 2 1 0 -1.354887 1.472040 2.139744 3 6 0 -3.263639 1.056264 1.267563 4 1 0 -3.804373 1.387161 2.133440 5 6 0 -3.308793 2.878472 -0.760560 6 1 0 -3.961878 3.371106 -0.081148 7 6 0 -1.936514 2.926808 -0.756825 8 1 0 -1.322727 3.462550 -0.073590 9 6 0 -1.194416 0.963709 0.086160 10 1 0 -0.140528 1.164984 0.038521 11 6 0 -3.918522 0.870725 0.078487 12 1 0 -4.983487 0.999150 0.025344 13 6 0 -1.743513 0.035158 -0.983020 14 1 0 -1.351019 0.281083 -1.957549 15 1 0 -1.364921 -0.952842 -0.743748 16 6 0 -3.301459 -0.018742 -0.986951 17 1 0 -3.704928 0.198678 -1.963766 18 1 0 -3.611830 -1.030464 -0.748555 19 6 0 -1.466083 2.697211 -2.142408 20 6 0 -3.753496 2.617281 -2.149694 21 8 0 -0.369314 2.698310 -2.607347 22 8 0 -4.844513 2.541263 -2.621616 23 8 0 -2.599521 2.426642 -2.910319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073141 0.000000 3 C 1.397612 2.139371 0.000000 4 H 2.139473 2.450964 1.073140 0.000000 5 C 3.059044 3.769292 2.726859 3.293151 0.000000 6 H 3.370367 3.916021 2.768583 2.977456 1.063396 7 C 2.728023 3.293137 3.059140 3.770018 1.373135 8 H 2.769277 2.976913 3.369873 3.916221 2.181177 9 C 1.369925 2.121641 2.384525 3.344030 2.975540 10 H 2.122266 2.446240 3.358003 4.226322 3.689508 11 C 2.384718 3.344038 1.370108 2.121925 2.259827 12 H 3.358155 4.226233 2.122320 2.446411 2.637062 13 C 2.497967 3.459381 2.901476 3.973333 3.253309 14 H 3.371851 4.266873 3.828886 4.896789 3.465846 15 H 2.922794 3.767583 3.418627 4.439003 4.296264 16 C 2.901483 3.973386 2.497979 3.459238 2.906055 17 H 3.829416 4.897238 3.372191 4.267256 2.964105 18 H 3.417673 4.438310 2.922396 3.766680 3.920683 19 C 3.788667 4.455361 4.189489 5.046455 2.310398 20 C 4.189787 5.046205 3.788717 4.456570 1.481781 21 O 4.453103 5.000997 5.107677 5.999484 3.476150 22 O 5.107719 5.999273 4.453099 5.002439 2.436324 23 O 4.446788 5.288054 4.446761 5.288827 2.308393 6 7 8 9 10 6 H 0.000000 7 C 2.180835 0.000000 8 H 2.640746 1.063280 0.000000 9 C 3.671838 2.261656 2.507228 0.000000 10 H 4.414070 2.638591 2.586305 1.073993 0.000000 11 C 2.505846 2.975497 3.671354 2.725703 3.789647 12 H 2.584801 3.689403 4.413535 3.789724 4.845814 13 C 4.106466 2.906897 3.570874 1.518835 2.211246 14 H 4.459340 2.963850 3.697545 2.160382 2.496170 15 H 5.087214 3.921552 4.466159 2.095468 2.568319 16 C 3.570392 3.254581 4.107189 2.560548 3.527645 17 H 3.697915 3.467951 4.460999 3.330185 4.200933 18 H 4.465622 4.297296 5.087509 3.243049 4.182035 19 C 3.306346 1.481169 2.210499 2.836432 2.976788 20 C 2.211461 2.310263 3.306558 3.779184 4.466652 21 O 4.443068 2.435726 2.813003 3.308265 3.066603 22 O 2.814545 3.475996 4.443443 4.810814 5.576553 23 O 3.279061 2.308090 3.278771 3.618477 4.041544 11 12 13 14 15 11 C 0.000000 12 H 1.073995 0.000000 13 C 2.560398 3.527536 0.000000 14 H 3.329444 4.200275 1.078999 0.000000 15 H 3.243817 4.182797 1.084770 1.730918 0.000000 16 C 1.518907 2.211349 1.558883 2.199129 2.163763 17 H 2.160571 2.496403 2.199034 2.355359 2.879249 18 H 2.095848 2.568987 2.163593 2.879773 2.248255 19 C 3.779271 4.467067 2.916792 2.425920 3.910163 20 C 2.835927 2.976914 3.473977 3.356581 4.519707 21 O 4.811513 5.577526 3.408701 2.688675 4.218429 22 O 3.307373 3.066566 4.310657 4.213538 5.276620 23 O 3.618509 4.042171 3.188483 2.658938 4.199902 16 17 18 19 20 16 C 0.000000 17 H 1.078993 0.000000 18 H 1.084779 1.730952 0.000000 19 C 3.475642 3.359614 4.521352 0.000000 20 C 2.916320 2.426225 3.910153 2.288820 0.000000 21 O 4.313413 4.217662 5.279468 1.191248 3.415948 22 O 3.406871 2.686843 4.217238 3.415809 1.191137 23 O 3.189351 2.661148 4.201140 1.395556 1.395189 21 22 23 21 O 0.000000 22 O 4.477977 0.000000 23 O 2.267028 2.266380 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297375 0.700437 -0.653821 2 1 0 -2.851101 1.228068 -1.406566 3 6 0 -2.297759 -0.697174 -0.655457 4 1 0 -2.853008 -1.222895 -1.408415 5 6 0 0.385212 -0.686132 -1.142594 6 1 0 0.075241 -1.319174 -1.938826 7 6 0 0.386519 0.687002 -1.142332 8 1 0 0.076640 1.321571 -1.937230 9 6 0 -1.372144 1.363262 0.108614 10 1 0 -1.242036 2.423346 -0.004315 11 6 0 -1.372962 -1.362440 0.105704 12 1 0 -1.244159 -2.422465 -0.009285 13 6 0 -0.940785 0.778247 1.442235 14 1 0 0.011796 1.175536 1.756861 15 1 0 -1.668505 1.123029 2.169061 16 6 0 -0.942020 -0.780634 1.440945 17 1 0 0.009658 -1.179821 1.755880 18 1 0 -1.670960 -1.125223 2.166651 19 6 0 1.438363 1.144109 -0.205028 20 6 0 1.437422 -1.144711 -0.205453 21 8 0 1.818026 2.238554 0.072671 22 8 0 1.815848 -2.239422 0.072415 23 8 0 1.967328 -0.000853 0.392327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022618 0.9009081 0.6866356 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2928622394 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.004665 -0.000164 0.005536 Ang= -0.83 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603590670 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0019 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 -0.000055323 0.000073355 0.000040304 2 1 -0.000023665 -0.000029214 0.000036503 3 6 -0.000005299 -0.000164638 0.000005654 4 1 0.000028185 0.000074061 -0.000006904 5 6 -0.000036296 0.000146071 -0.000113746 6 1 -0.000008549 -0.000041133 -0.000084768 7 6 -0.000000545 -0.000097787 0.000087713 8 1 -0.000006661 0.000008836 0.000026743 9 6 0.000023570 -0.000017494 -0.000070871 10 1 -0.000014146 0.000009191 -0.000012174 11 6 0.000033628 -0.000041187 0.000029098 12 1 0.000011449 0.000002871 -0.000018405 13 6 0.000016389 0.000034889 -0.000031187 14 1 0.000001852 -0.000006405 0.000012172 15 1 -0.000017923 -0.000009301 0.000008200 16 6 0.000077154 0.000036393 -0.000021783 17 1 -0.000023654 0.000012217 0.000019368 18 1 -0.000020537 0.000027551 0.000038115 19 6 0.000174073 0.000025975 -0.000111065 20 6 -0.000095147 -0.000097187 0.000135982 21 8 -0.000136186 -0.000013602 0.000030130 22 8 -0.000114400 0.000066153 0.000048652 23 8 0.000192029 0.000000384 -0.000047729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192029 RMS 0.000065156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187231 RMS 0.000037922 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 25 28 30 32 37 38 40 43 44 45 46 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10942 0.00059 0.00592 0.01101 0.01254 Eigenvalues --- 0.01697 0.01905 0.02143 0.02477 0.03068 Eigenvalues --- 0.03362 0.03934 0.04115 0.04482 0.04541 Eigenvalues --- 0.04899 0.05160 0.05387 0.05571 0.06269 Eigenvalues --- 0.07156 0.07498 0.08031 0.08734 0.08999 Eigenvalues --- 0.09590 0.10611 0.11035 0.13183 0.13580 Eigenvalues --- 0.14251 0.15893 0.17161 0.19071 0.20494 Eigenvalues --- 0.21818 0.22679 0.23418 0.25926 0.27455 Eigenvalues --- 0.28695 0.30404 0.33186 0.33539 0.34699 Eigenvalues --- 0.37973 0.38121 0.38779 0.39837 0.39931 Eigenvalues --- 0.40096 0.40405 0.40589 0.40714 0.40830 Eigenvalues --- 0.43774 0.47007 0.50820 0.55940 0.64906 Eigenvalues --- 0.71289 0.80863 0.88575 Eigenvectors required to have negative eigenvalues: R8 R7 D8 R2 D42 1 0.65985 -0.19406 0.18366 0.18007 -0.17535 R3 D49 D19 D6 D9 1 -0.15176 0.14964 0.14540 0.14069 -0.13986 RFO step: Lambda0=2.122330301D-08 Lambda=-1.82033818D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00365368 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02794 0.00001 0.00000 0.00002 0.00002 2.02796 R2 2.64110 -0.00005 0.00000 0.00020 0.00020 2.64130 R3 2.58878 0.00008 0.00000 0.00042 0.00042 2.58920 R4 2.02794 0.00000 0.00000 0.00001 0.00001 2.02795 R5 2.58913 -0.00002 0.00000 -0.00024 -0.00024 2.58889 R6 2.00953 -0.00007 0.00000 -0.00027 -0.00027 2.00926 R7 2.59485 0.00003 0.00000 -0.00016 -0.00016 2.59469 R8 4.27045 0.00000 0.00000 0.00260 0.00260 4.27306 R9 2.80016 -0.00011 0.00000 -0.00112 -0.00112 2.79904 R10 2.00931 0.00002 0.00000 0.00009 0.00009 2.00940 R11 2.79900 0.00008 0.00000 0.00101 0.00101 2.80002 R12 2.02955 -0.00001 0.00000 -0.00003 -0.00003 2.02953 R13 2.87018 -0.00001 0.00000 0.00009 0.00009 2.87027 R14 2.02956 -0.00001 0.00000 -0.00006 -0.00006 2.02950 R15 2.87032 -0.00006 0.00000 -0.00059 -0.00059 2.86973 R16 2.03901 -0.00001 0.00000 -0.00013 -0.00013 2.03888 R17 2.04992 0.00000 0.00000 0.00000 0.00000 2.04991 R18 2.94586 -0.00002 0.00000 -0.00002 -0.00002 2.94585 R19 2.03900 -0.00001 0.00000 0.00006 0.00006 2.03906 R20 2.04993 -0.00001 0.00000 0.00000 0.00000 2.04994 R21 2.25113 -0.00014 0.00000 -0.00031 -0.00031 2.25082 R22 2.63722 -0.00001 0.00000 -0.00041 -0.00041 2.63681 R23 2.25092 0.00008 0.00000 0.00015 0.00015 2.25107 R24 2.63653 0.00019 0.00000 0.00108 0.00108 2.63760 A1 2.08370 -0.00003 0.00000 -0.00026 -0.00026 2.08344 A2 2.09554 0.00004 0.00000 0.00031 0.00031 2.09584 A3 2.07679 -0.00001 0.00000 -0.00001 -0.00002 2.07678 A4 2.08387 -0.00004 0.00000 -0.00076 -0.00076 2.08311 A5 2.07684 0.00001 0.00000 -0.00027 -0.00027 2.07657 A6 2.09574 0.00002 0.00000 0.00056 0.00056 2.09630 A7 2.20896 0.00002 0.00000 0.00071 0.00071 2.20967 A8 1.57946 0.00004 0.00000 -0.00149 -0.00149 1.57797 A9 2.09013 -0.00006 0.00000 -0.00067 -0.00067 2.08946 A10 1.87539 -0.00008 0.00000 -0.00046 -0.00046 1.87493 A11 1.88460 0.00006 0.00000 0.00050 0.00050 1.88510 A12 1.68152 -0.00001 0.00000 0.00092 0.00092 1.68244 A13 2.20978 -0.00002 0.00000 -0.00040 -0.00040 2.20938 A14 1.88537 -0.00001 0.00000 -0.00024 -0.00024 1.88512 A15 2.08963 0.00002 0.00000 0.00022 0.00022 2.08984 A16 2.09540 0.00001 0.00000 0.00002 0.00002 2.09543 A17 2.08764 -0.00001 0.00000 0.00021 0.00021 2.08784 A18 2.02429 0.00000 0.00000 -0.00015 -0.00015 2.02414 A19 1.64381 0.00005 0.00000 0.00104 0.00104 1.64485 A20 2.09522 -0.00001 0.00000 0.00033 0.00033 2.09555 A21 2.08735 0.00000 0.00000 -0.00031 -0.00031 2.08704 A22 1.71422 0.00001 0.00000 -0.00058 -0.00058 1.71365 A23 1.72159 -0.00007 0.00000 -0.00053 -0.00053 1.72106 A24 2.02434 0.00001 0.00000 -0.00001 -0.00001 2.02433 A25 1.94437 0.00001 0.00000 0.00046 0.00046 1.94483 A26 1.84977 0.00001 0.00000 0.00009 0.00009 1.84987 A27 1.96516 -0.00002 0.00000 -0.00016 -0.00016 1.96500 A28 1.85444 0.00000 0.00000 -0.00009 -0.00009 1.85435 A29 1.94888 0.00001 0.00000 0.00015 0.00015 1.94903 A30 1.89427 -0.00001 0.00000 -0.00049 -0.00048 1.89378 A31 1.96491 0.00003 0.00000 0.00010 0.00010 1.96501 A32 1.94455 -0.00003 0.00000 -0.00040 -0.00040 1.94415 A33 1.85019 -0.00004 0.00000 -0.00072 -0.00072 1.84947 A34 1.94875 0.00001 0.00000 0.00081 0.00081 1.94957 A35 1.89403 0.00002 0.00000 -0.00005 -0.00005 1.89398 A36 1.85448 0.00001 0.00000 0.00019 0.00019 1.85467 A37 2.28814 0.00004 0.00000 0.00007 0.00007 2.28820 A38 1.86173 -0.00003 0.00000 -0.00021 -0.00021 1.86152 A39 2.13315 -0.00002 0.00000 0.00013 0.00013 2.13328 A40 2.28837 -0.00010 0.00000 -0.00070 -0.00070 2.28767 A41 1.86184 -0.00003 0.00000 0.00001 0.00001 1.86184 A42 2.13279 0.00013 0.00000 0.00072 0.00072 2.13351 A43 1.92334 0.00001 0.00000 -0.00004 -0.00005 1.92329 D1 -0.00171 0.00004 0.00000 0.00367 0.00367 0.00196 D2 2.89380 0.00001 0.00000 0.00162 0.00162 2.89543 D3 -2.89530 0.00003 0.00000 0.00349 0.00349 -2.89181 D4 0.00022 0.00000 0.00000 0.00144 0.00144 0.00166 D5 0.06509 0.00000 0.00000 -0.00054 -0.00054 0.06456 D6 2.78193 0.00000 0.00000 -0.00036 -0.00036 2.78157 D7 2.95696 0.00000 0.00000 -0.00044 -0.00044 2.95652 D8 -0.60939 0.00000 0.00000 -0.00026 -0.00026 -0.60965 D9 -1.17763 0.00005 0.00000 0.00060 0.00060 -1.17703 D10 -2.95783 0.00001 0.00000 0.00058 0.00058 -2.95725 D11 0.60962 0.00000 0.00000 0.00055 0.00055 0.61017 D12 1.71617 0.00001 0.00000 -0.00165 -0.00165 1.71452 D13 -0.06403 -0.00003 0.00000 -0.00167 -0.00167 -0.06570 D14 -2.77976 -0.00004 0.00000 -0.00170 -0.00171 -2.78147 D15 0.00168 -0.00001 0.00000 0.00093 0.00093 0.00261 D16 -2.66948 0.00001 0.00000 0.00182 0.00182 -2.66766 D17 -1.81610 0.00000 0.00000 0.00297 0.00297 -1.81313 D18 1.79593 0.00002 0.00000 0.00386 0.00386 1.79978 D19 2.67058 0.00002 0.00000 0.00192 0.00192 2.67250 D20 -0.00058 0.00004 0.00000 0.00281 0.00281 0.00223 D21 -1.23959 -0.00002 0.00000 -0.00437 -0.00437 -1.24396 D22 0.87551 -0.00001 0.00000 -0.00391 -0.00391 0.87160 D23 2.93528 -0.00002 0.00000 -0.00419 -0.00419 2.93109 D24 1.00918 -0.00001 0.00000 -0.00434 -0.00434 1.00484 D25 3.12428 0.00000 0.00000 -0.00388 -0.00388 3.12040 D26 -1.09914 -0.00001 0.00000 -0.00416 -0.00416 -1.10330 D27 2.94880 0.00004 0.00000 -0.00357 -0.00357 2.94523 D28 -1.21929 0.00004 0.00000 -0.00310 -0.00310 -1.22239 D29 0.84049 0.00003 0.00000 -0.00339 -0.00339 0.83710 D30 -0.38502 0.00004 0.00000 0.00048 0.00048 -0.38453 D31 2.77768 0.00001 0.00000 -0.00102 -0.00103 2.77665 D32 -3.09182 -0.00001 0.00000 -0.00084 -0.00084 -3.09265 D33 0.07088 -0.00004 0.00000 -0.00234 -0.00234 0.06853 D34 1.25944 0.00007 0.00000 -0.00082 -0.00082 1.25863 D35 -1.86105 0.00004 0.00000 -0.00233 -0.00233 -1.86337 D36 3.09167 -0.00001 0.00000 -0.00171 -0.00171 3.08996 D37 -0.06990 -0.00002 0.00000 -0.00233 -0.00233 -0.07223 D38 0.38240 0.00001 0.00000 -0.00070 -0.00070 0.38170 D39 -2.77917 0.00000 0.00000 -0.00133 -0.00132 -2.78049 D40 2.77750 0.00000 0.00000 -0.00243 -0.00243 2.77507 D41 -1.49598 0.00001 0.00000 -0.00225 -0.00225 -1.49823 D42 0.57244 0.00000 0.00000 -0.00287 -0.00287 0.56957 D43 -0.77211 0.00001 0.00000 -0.00222 -0.00222 -0.77433 D44 1.23760 0.00002 0.00000 -0.00204 -0.00204 1.23555 D45 -2.97716 0.00000 0.00000 -0.00266 -0.00266 -2.97983 D46 -0.57396 -0.00001 0.00000 -0.00370 -0.00371 -0.57766 D47 -2.77879 -0.00002 0.00000 -0.00455 -0.00455 -2.78334 D48 1.49431 0.00000 0.00000 -0.00416 -0.00416 1.49014 D49 1.16885 0.00001 0.00000 -0.00288 -0.00288 1.16597 D50 -1.03598 0.00000 0.00000 -0.00373 -0.00372 -1.03971 D51 -3.04607 0.00002 0.00000 -0.00334 -0.00334 -3.04941 D52 2.97676 -0.00002 0.00000 -0.00382 -0.00382 2.97294 D53 0.77193 -0.00003 0.00000 -0.00467 -0.00467 0.76726 D54 -1.23816 0.00000 0.00000 -0.00428 -0.00428 -1.24244 D55 0.00105 0.00000 0.00000 0.00437 0.00437 0.00542 D56 2.20363 -0.00001 0.00000 0.00456 0.00456 2.20819 D57 -2.04132 0.00002 0.00000 0.00522 0.00522 -2.03609 D58 -2.20157 0.00000 0.00000 0.00375 0.00376 -2.19782 D59 0.00100 -0.00001 0.00000 0.00395 0.00395 0.00495 D60 2.03924 0.00002 0.00000 0.00461 0.00461 2.04385 D61 2.04321 -0.00001 0.00000 0.00407 0.00407 2.04729 D62 -2.03740 -0.00001 0.00000 0.00427 0.00427 -2.03313 D63 0.00084 0.00002 0.00000 0.00493 0.00493 0.00577 D64 0.11700 -0.00001 0.00000 0.00080 0.00080 0.11780 D65 -3.04239 -0.00001 0.00000 0.00024 0.00024 -3.04214 D66 -0.11735 0.00002 0.00000 0.00085 0.00085 -0.11650 D67 3.04303 0.00000 0.00000 -0.00048 -0.00048 3.04256 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.011879 0.001800 NO RMS Displacement 0.003654 0.001200 NO Predicted change in Energy=-8.991807D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866164 1.102760 1.270822 2 1 0 -1.353113 1.469512 2.139110 3 6 0 -3.263097 1.056006 1.268686 4 1 0 -3.801920 1.389318 2.134837 5 6 0 -3.308897 2.878084 -0.762621 6 1 0 -3.964550 3.370301 -0.085605 7 6 0 -1.936743 2.927177 -0.755288 8 1 0 -1.325358 3.463093 -0.069964 9 6 0 -1.195264 0.963757 0.084284 10 1 0 -0.141418 1.164880 0.035402 11 6 0 -3.919179 0.870618 0.080396 12 1 0 -4.984020 1.000032 0.027804 13 6 0 -1.745881 0.036643 -0.985425 14 1 0 -1.356638 0.284810 -1.960612 15 1 0 -1.365420 -0.951377 -0.749230 16 6 0 -3.303732 -0.019835 -0.984711 17 1 0 -3.711214 0.194587 -1.960558 18 1 0 -3.611688 -1.031374 -0.742438 19 6 0 -1.462789 2.699629 -2.140581 20 6 0 -3.750265 2.614778 -2.151784 21 8 0 -0.365247 2.703408 -2.603254 22 8 0 -4.840633 2.536978 -2.625115 23 8 0 -2.593972 2.426563 -2.910539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073150 0.000000 3 C 1.397717 2.139313 0.000000 4 H 2.139110 2.450123 1.073147 0.000000 5 C 3.060742 3.772162 2.729152 3.294656 0.000000 6 H 3.374146 3.921984 2.771660 2.980119 1.063254 7 C 2.727379 3.292863 3.058915 3.767853 1.373052 8 H 2.767915 2.975760 3.367623 3.910889 2.180926 9 C 1.370146 2.122031 2.384796 3.343729 2.974783 10 H 2.122468 2.446752 3.358232 4.225787 3.688473 11 C 2.384507 3.343900 1.369980 2.122152 2.261204 12 H 3.358076 4.226288 2.122380 2.447140 2.637781 13 C 2.498344 3.459783 2.902079 3.974049 3.250607 14 H 3.372065 4.267464 3.828537 4.896126 3.459995 15 H 2.924181 3.768735 3.420928 4.442210 4.294421 16 C 2.900733 3.972571 2.497375 3.459117 2.906421 17 H 3.830248 4.898301 3.372072 4.267069 2.966154 18 H 3.413883 4.433837 2.919468 3.764924 3.921218 19 C 3.788188 4.454321 4.191146 5.046548 2.310570 20 C 4.189304 5.046756 3.790345 4.458648 1.481186 21 O 4.452335 4.998839 5.109147 5.998922 3.476135 22 O 5.107130 6.000010 4.454614 5.005317 2.435458 23 O 4.445890 5.287214 4.448828 5.290637 2.308364 6 7 8 9 10 6 H 0.000000 7 C 2.181017 0.000000 8 H 2.640869 1.063328 0.000000 9 C 3.672772 2.260461 2.507468 0.000000 10 H 4.415299 2.637057 2.587392 1.073980 0.000000 11 C 2.505600 2.976215 3.670347 2.725510 3.789472 12 H 2.582703 3.689583 4.411581 3.789351 4.845414 13 C 4.104320 2.905955 3.571480 1.518880 2.211179 14 H 4.453887 2.961660 3.698244 2.160696 2.497069 15 H 5.086529 3.920411 4.466605 2.095576 2.567562 16 C 3.569046 3.256711 4.108712 2.560437 3.527664 17 H 3.696591 3.473970 4.466518 3.332117 4.203423 18 H 4.464379 4.298340 5.087216 3.240852 4.179874 19 C 3.306287 1.481704 2.211158 2.834580 2.972605 20 C 2.210391 2.310121 3.306628 3.775433 4.462036 21 O 4.442779 2.436114 2.813626 3.307291 3.062625 22 O 2.812660 3.475786 4.443382 4.806722 5.571681 23 O 3.278624 2.308175 3.279122 3.614574 4.035522 11 12 13 14 15 11 C 0.000000 12 H 1.073965 0.000000 13 C 2.560217 3.527081 0.000000 14 H 3.327988 4.198005 1.078928 0.000000 15 H 3.244939 4.184023 1.084768 1.730804 0.000000 16 C 1.518596 2.211037 1.558874 2.199174 2.163394 17 H 2.160037 2.494467 2.199628 2.356304 2.878072 18 H 2.095037 2.569665 2.163547 2.881239 2.247702 19 C 3.783104 4.470973 2.916509 2.423842 3.908349 20 C 2.837826 2.979960 3.467669 3.345855 4.513547 21 O 4.815759 5.581848 3.411035 2.691740 4.218437 22 O 3.308417 3.069324 4.303225 4.201434 5.269219 23 O 3.622545 4.047367 3.183872 2.649616 4.194172 16 17 18 19 20 16 C 0.000000 17 H 1.079025 0.000000 18 H 1.084779 1.731099 0.000000 19 C 3.481463 3.370913 4.526915 0.000000 20 C 2.915927 2.428047 3.911506 2.289076 0.000000 21 O 4.320929 4.231162 5.286834 1.191083 3.416142 22 O 3.404450 2.684030 4.217572 3.416292 1.191216 23 O 3.193342 2.670657 4.206392 1.395341 1.395760 21 22 23 21 O 0.000000 22 O 4.478533 0.000000 23 O 2.266779 2.267408 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294306 0.712055 -0.650367 2 1 0 -2.846509 1.245586 -1.400080 3 6 0 -2.301801 -0.685620 -0.658192 4 1 0 -2.858271 -1.204463 -1.415020 5 6 0 0.383861 -0.685233 -1.143465 6 1 0 0.073041 -1.316912 -1.940260 7 6 0 0.388429 0.687809 -1.141221 8 1 0 0.079663 1.323945 -1.935362 9 6 0 -1.364604 1.366871 0.113942 10 1 0 -1.228939 2.426692 0.005284 11 6 0 -1.380489 -1.358557 0.100217 12 1 0 -1.256209 -2.418582 -0.019381 13 6 0 -0.934605 0.774144 1.444645 14 1 0 0.021441 1.163106 1.758924 15 1 0 -1.658270 1.121509 2.174281 16 6 0 -0.947874 -0.784660 1.437984 17 1 0 -0.000292 -1.193092 1.753529 18 1 0 -1.681553 -1.126030 2.160429 19 6 0 1.442990 1.140881 -0.204164 20 6 0 1.432925 -1.148172 -0.205880 21 8 0 1.826830 2.233647 0.073701 22 8 0 1.806870 -2.244840 0.070672 23 8 0 1.967393 -0.006166 0.392710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022741 0.9008774 0.6865458 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2824163809 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001243 -0.000006 0.001861 Ang= -0.26 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603590211 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0019 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 -0.000030795 -0.000004868 -0.000093025 2 1 0.000011645 0.000015624 -0.000018079 3 6 0.000121289 0.000110733 -0.000047290 4 1 -0.000042831 -0.000055768 -0.000004960 5 6 0.000060486 0.000004030 0.000107234 6 1 -0.000019218 -0.000007749 0.000066754 7 6 0.000074055 0.000008503 -0.000086926 8 1 0.000003466 0.000009462 -0.000035799 9 6 -0.000017960 -0.000000011 0.000058400 10 1 0.000006986 -0.000008011 0.000006865 11 6 -0.000085534 0.000008561 0.000085277 12 1 -0.000006886 0.000008270 0.000012489 13 6 -0.000017461 -0.000054396 0.000017145 14 1 -0.000006630 0.000001517 -0.000000242 15 1 0.000010184 0.000008033 0.000007536 16 6 0.000027059 -0.000030866 -0.000015949 17 1 0.000037149 0.000015831 -0.000008975 18 1 -0.000002203 -0.000015357 -0.000037195 19 6 -0.000114268 -0.000042379 0.000243202 20 6 -0.000034764 0.000064194 -0.000102058 21 8 0.000127722 0.000026690 -0.000041888 22 8 0.000146366 -0.000046912 -0.000077046 23 8 -0.000247855 -0.000015130 -0.000035471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247855 RMS 0.000066812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163460 RMS 0.000039964 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 24 25 30 32 37 38 40 43 44 45 46 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10926 0.00022 0.00573 0.01027 0.01283 Eigenvalues --- 0.01771 0.01974 0.02080 0.02481 0.03015 Eigenvalues --- 0.03326 0.03944 0.04132 0.04498 0.04541 Eigenvalues --- 0.04940 0.05143 0.05410 0.05552 0.06281 Eigenvalues --- 0.07159 0.07500 0.08051 0.08729 0.08972 Eigenvalues --- 0.09589 0.10530 0.11127 0.13219 0.13564 Eigenvalues --- 0.14239 0.15951 0.17211 0.19094 0.20493 Eigenvalues --- 0.21796 0.22677 0.23438 0.25850 0.27621 Eigenvalues --- 0.28691 0.30614 0.33180 0.33667 0.34816 Eigenvalues --- 0.37980 0.38126 0.38776 0.39839 0.39931 Eigenvalues --- 0.40097 0.40406 0.40589 0.40712 0.40831 Eigenvalues --- 0.43728 0.46989 0.50859 0.56029 0.64786 Eigenvalues --- 0.71055 0.80875 0.88534 Eigenvectors required to have negative eigenvalues: R8 R7 D8 R2 D42 1 0.65875 -0.19325 0.18404 0.17725 -0.17659 R3 D49 D19 D6 D9 1 -0.15038 0.14927 0.14922 0.13951 -0.13797 RFO step: Lambda0=5.424153515D-09 Lambda=-3.95343161D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01785134 RMS(Int)= 0.00010132 Iteration 2 RMS(Cart)= 0.00015821 RMS(Int)= 0.00001158 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02796 0.00000 0.00000 0.00001 0.00001 2.02797 R2 2.64130 -0.00003 0.00000 0.00001 0.00002 2.64132 R3 2.58920 -0.00008 0.00000 -0.00003 -0.00003 2.58917 R4 2.02795 0.00000 0.00000 -0.00002 -0.00002 2.02793 R5 2.58889 -0.00004 0.00000 0.00014 0.00014 2.58903 R6 2.00926 0.00005 0.00000 -0.00016 -0.00016 2.00909 R7 2.59469 0.00001 0.00000 -0.00022 -0.00022 2.59447 R8 4.27306 -0.00001 0.00000 -0.00497 -0.00497 4.26809 R9 2.79904 0.00014 0.00000 -0.00071 -0.00071 2.79832 R10 2.00940 -0.00002 0.00000 -0.00001 -0.00001 2.00939 R11 2.80002 -0.00013 0.00000 0.00100 0.00100 2.80101 R12 2.02953 0.00001 0.00000 -0.00008 -0.00008 2.02945 R13 2.87027 0.00000 0.00000 -0.00081 -0.00081 2.86946 R14 2.02950 0.00001 0.00000 0.00010 0.00010 2.02960 R15 2.86973 0.00009 0.00000 -0.00037 -0.00038 2.86935 R16 2.03888 0.00000 0.00000 0.00036 0.00036 2.03924 R17 2.04991 0.00000 0.00000 0.00012 0.00012 2.05003 R18 2.94585 -0.00002 0.00000 0.00002 0.00001 2.94585 R19 2.03906 0.00000 0.00000 -0.00028 -0.00028 2.03878 R20 2.04994 0.00001 0.00000 -0.00011 -0.00011 2.04982 R21 2.25082 0.00013 0.00000 -0.00041 -0.00041 2.25041 R22 2.63681 0.00011 0.00000 0.00009 0.00010 2.63691 R23 2.25107 -0.00010 0.00000 -0.00007 -0.00007 2.25100 R24 2.63760 -0.00016 0.00000 0.00026 0.00026 2.63786 A1 2.08344 0.00000 0.00000 -0.00027 -0.00027 2.08317 A2 2.09584 -0.00003 0.00000 0.00082 0.00083 2.09667 A3 2.07678 0.00004 0.00000 -0.00021 -0.00023 2.07654 A4 2.08311 0.00005 0.00000 0.00005 0.00007 2.08317 A5 2.07657 0.00000 0.00000 -0.00004 -0.00006 2.07651 A6 2.09630 -0.00005 0.00000 -0.00015 -0.00014 2.09616 A7 2.20967 0.00000 0.00000 -0.00041 -0.00041 2.20927 A8 1.57797 -0.00001 0.00000 0.00678 0.00678 1.58474 A9 2.08946 0.00002 0.00000 -0.00149 -0.00148 2.08798 A10 1.87493 0.00000 0.00000 -0.00137 -0.00137 1.87356 A11 1.88510 -0.00003 0.00000 0.00108 0.00107 1.88617 A12 1.68244 0.00002 0.00000 -0.00487 -0.00487 1.67758 A13 2.20938 0.00002 0.00000 0.00015 0.00016 2.20954 A14 1.88512 0.00000 0.00000 -0.00085 -0.00086 1.88426 A15 2.08984 -0.00001 0.00000 0.00135 0.00136 2.09120 A16 2.09543 0.00000 0.00000 -0.00008 -0.00007 2.09536 A17 2.08784 0.00000 0.00000 -0.00158 -0.00161 2.08623 A18 2.02414 0.00000 0.00000 0.00118 0.00120 2.02534 A19 1.64485 -0.00006 0.00000 -0.00167 -0.00167 1.64318 A20 2.09555 0.00002 0.00000 -0.00028 -0.00028 2.09527 A21 2.08704 -0.00002 0.00000 0.00238 0.00235 2.08940 A22 1.71365 -0.00001 0.00000 0.00022 0.00022 1.71386 A23 1.72106 0.00006 0.00000 0.00000 0.00000 1.72106 A24 2.02433 0.00001 0.00000 -0.00146 -0.00145 2.02288 A25 1.94483 -0.00001 0.00000 -0.00093 -0.00091 1.94392 A26 1.84987 0.00001 0.00000 -0.00036 -0.00034 1.84952 A27 1.96500 0.00000 0.00000 -0.00017 -0.00023 1.96476 A28 1.85435 0.00000 0.00000 0.00043 0.00042 1.85477 A29 1.94903 0.00000 0.00000 0.00064 0.00066 1.94969 A30 1.89378 0.00001 0.00000 0.00041 0.00043 1.89421 A31 1.96501 0.00000 0.00000 0.00020 0.00013 1.96514 A32 1.94415 0.00002 0.00000 0.00064 0.00066 1.94481 A33 1.84947 0.00001 0.00000 0.00095 0.00097 1.85044 A34 1.94957 -0.00002 0.00000 -0.00149 -0.00147 1.94810 A35 1.89398 -0.00001 0.00000 0.00028 0.00029 1.89428 A36 1.85467 0.00000 0.00000 -0.00049 -0.00050 1.85417 A37 2.28820 -0.00004 0.00000 0.00008 0.00008 2.28829 A38 1.86152 0.00004 0.00000 0.00015 0.00014 1.86166 A39 2.13328 0.00000 0.00000 -0.00022 -0.00022 2.13306 A40 2.28767 0.00015 0.00000 -0.00086 -0.00086 2.28681 A41 1.86184 0.00000 0.00000 -0.00070 -0.00071 1.86113 A42 2.13351 -0.00015 0.00000 0.00159 0.00159 2.13510 A43 1.92329 -0.00001 0.00000 0.00012 0.00011 1.92340 D1 0.00196 -0.00002 0.00000 -0.00449 -0.00449 -0.00253 D2 2.89543 -0.00001 0.00000 -0.00509 -0.00509 2.89034 D3 -2.89181 -0.00003 0.00000 -0.00610 -0.00611 -2.89791 D4 0.00166 -0.00002 0.00000 -0.00670 -0.00670 -0.00504 D5 0.06456 -0.00001 0.00000 -0.00075 -0.00075 0.06381 D6 2.78157 0.00000 0.00000 -0.00174 -0.00173 2.77984 D7 2.95652 0.00001 0.00000 0.00071 0.00072 2.95724 D8 -0.60965 0.00001 0.00000 -0.00028 -0.00027 -0.60992 D9 -1.17703 -0.00003 0.00000 -0.00055 -0.00055 -1.17759 D10 -2.95725 0.00001 0.00000 0.00026 0.00025 -2.95700 D11 0.61017 -0.00001 0.00000 -0.00107 -0.00108 0.60909 D12 1.71452 -0.00001 0.00000 -0.00112 -0.00112 1.71340 D13 -0.06570 0.00003 0.00000 -0.00031 -0.00032 -0.06602 D14 -2.78147 0.00002 0.00000 -0.00164 -0.00165 -2.78312 D15 0.00261 -0.00002 0.00000 -0.00614 -0.00614 -0.00353 D16 -2.66766 -0.00002 0.00000 -0.00792 -0.00792 -2.67558 D17 -1.81313 -0.00001 0.00000 -0.01390 -0.01390 -1.82703 D18 1.79978 -0.00001 0.00000 -0.01568 -0.01568 1.78410 D19 2.67250 -0.00002 0.00000 -0.00830 -0.00830 2.66420 D20 0.00223 -0.00002 0.00000 -0.01008 -0.01008 -0.00785 D21 -1.24396 0.00000 0.00000 0.01798 0.01796 -1.22600 D22 0.87160 0.00000 0.00000 0.01737 0.01737 0.88896 D23 2.93109 0.00002 0.00000 0.01591 0.01591 2.94700 D24 1.00484 -0.00001 0.00000 0.01995 0.01994 1.02478 D25 3.12040 0.00000 0.00000 0.01934 0.01935 3.13975 D26 -1.10330 0.00002 0.00000 0.01788 0.01789 -1.08540 D27 2.94523 -0.00003 0.00000 0.01894 0.01893 2.96416 D28 -1.22239 -0.00002 0.00000 0.01833 0.01833 -1.20406 D29 0.83710 0.00000 0.00000 0.01686 0.01688 0.85397 D30 -0.38453 -0.00001 0.00000 0.00885 0.00885 -0.37568 D31 2.77665 0.00002 0.00000 0.00759 0.00759 2.78424 D32 -3.09265 -0.00001 0.00000 0.01056 0.01056 -3.08209 D33 0.06853 0.00002 0.00000 0.00929 0.00930 0.07783 D34 1.25863 -0.00001 0.00000 0.01367 0.01367 1.27230 D35 -1.86337 0.00001 0.00000 0.01241 0.01241 -1.85096 D36 3.08996 -0.00001 0.00000 0.00710 0.00710 3.09706 D37 -0.07223 0.00002 0.00000 0.00733 0.00732 -0.06490 D38 0.38170 -0.00002 0.00000 0.00579 0.00579 0.38748 D39 -2.78049 0.00001 0.00000 0.00601 0.00601 -2.77448 D40 2.77507 -0.00001 0.00000 0.01525 0.01524 2.79030 D41 -1.49823 -0.00001 0.00000 0.01509 0.01509 -1.48314 D42 0.56957 0.00000 0.00000 0.01527 0.01526 0.58484 D43 -0.77433 -0.00001 0.00000 0.01403 0.01402 -0.76031 D44 1.23555 -0.00001 0.00000 0.01387 0.01388 1.24943 D45 -2.97983 0.00000 0.00000 0.01405 0.01405 -2.96578 D46 -0.57766 0.00003 0.00000 0.01592 0.01592 -0.56174 D47 -2.78334 0.00004 0.00000 0.01725 0.01725 -2.76609 D48 1.49014 0.00003 0.00000 0.01696 0.01696 1.50710 D49 1.16597 -0.00001 0.00000 0.01455 0.01455 1.18053 D50 -1.03971 0.00000 0.00000 0.01588 0.01589 -1.02382 D51 -3.04941 -0.00002 0.00000 0.01560 0.01560 -3.03381 D52 2.97294 0.00001 0.00000 0.01441 0.01441 2.98735 D53 0.76726 0.00002 0.00000 0.01574 0.01574 0.78300 D54 -1.24244 0.00001 0.00000 0.01546 0.01545 -1.22699 D55 0.00542 -0.00002 0.00000 -0.02131 -0.02132 -0.01590 D56 2.20819 -0.00001 0.00000 -0.02150 -0.02150 2.18668 D57 -2.03609 -0.00003 0.00000 -0.02278 -0.02278 -2.05887 D58 -2.19782 -0.00001 0.00000 -0.02045 -0.02044 -2.21826 D59 0.00495 0.00001 0.00000 -0.02063 -0.02063 -0.01568 D60 2.04385 -0.00001 0.00000 -0.02192 -0.02191 2.02195 D61 2.04729 -0.00001 0.00000 -0.02160 -0.02161 2.02568 D62 -2.03313 0.00000 0.00000 -0.02178 -0.02179 -2.05492 D63 0.00577 -0.00002 0.00000 -0.02307 -0.02307 -0.01729 D64 0.11780 -0.00001 0.00000 -0.00133 -0.00133 0.11646 D65 -3.04214 0.00002 0.00000 -0.00113 -0.00113 -3.04327 D66 -0.11650 0.00000 0.00000 -0.00463 -0.00462 -0.12112 D67 3.04256 0.00002 0.00000 -0.00572 -0.00572 3.03684 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.053813 0.001800 NO RMS Displacement 0.017843 0.001200 NO Predicted change in Energy=-2.002407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869957 1.105610 1.275461 2 1 0 -1.364016 1.476015 2.146374 3 6 0 -3.266657 1.053109 1.264820 4 1 0 -3.812084 1.381790 2.128592 5 6 0 -3.307695 2.880699 -0.756081 6 1 0 -3.953635 3.374296 -0.070918 7 6 0 -1.935440 2.923385 -0.762772 8 1 0 -1.314541 3.458768 -0.085641 9 6 0 -1.191415 0.965369 0.093439 10 1 0 -0.138031 1.169990 0.050397 11 6 0 -3.914833 0.868992 0.071916 12 1 0 -4.979896 0.994487 0.013563 13 6 0 -1.733401 0.031867 -0.974516 14 1 0 -1.328161 0.268442 -1.946272 15 1 0 -1.363016 -0.956297 -0.723104 16 6 0 -3.291485 -0.013457 -0.994972 17 1 0 -3.682963 0.215341 -1.973937 18 1 0 -3.609968 -1.025655 -0.769942 19 6 0 -1.477552 2.686114 -2.152395 20 6 0 -3.766060 2.626213 -2.140975 21 8 0 -0.384862 2.675867 -2.625768 22 8 0 -4.862301 2.565432 -2.602997 23 8 0 -2.619232 2.423972 -2.910660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073157 0.000000 3 C 1.397727 2.139165 0.000000 4 H 2.139151 2.449945 1.073137 0.000000 5 C 3.056991 3.765005 2.725034 3.289752 0.000000 6 H 3.361754 3.902048 2.764787 2.971188 1.063167 7 C 2.731847 3.299172 3.062874 3.776015 1.372935 8 H 2.774606 2.985908 3.379601 3.931207 2.180899 9 C 1.370132 2.122520 2.384630 3.344123 2.978055 10 H 2.122380 2.447409 3.358093 4.226396 3.691030 11 C 2.384539 3.343429 1.370056 2.122130 2.258575 12 H 3.358043 4.225558 2.122326 2.446862 2.635603 13 C 2.496791 3.458607 2.899730 3.971460 3.262202 14 H 3.372529 4.267231 3.832046 4.900401 3.486975 15 H 2.915940 3.761655 3.407845 4.426822 4.301790 16 C 2.903087 3.975137 2.498967 3.460402 2.904043 17 H 3.825983 4.893237 3.371159 4.267085 2.954341 18 H 3.428351 4.450567 2.929057 3.773345 3.918055 19 C 3.795019 4.467286 4.188670 5.047588 2.310190 20 C 4.192788 5.047190 3.784640 4.447460 1.480808 21 O 4.459910 5.017143 5.106345 6.002034 3.475721 22 O 5.111519 5.998445 4.448956 4.989177 2.434603 23 O 4.452314 5.296015 4.442191 5.282338 2.307551 6 7 8 9 10 6 H 0.000000 7 C 2.180617 0.000000 8 H 2.640487 1.063324 0.000000 9 C 3.668760 2.262852 2.502852 0.000000 10 H 4.408233 2.639378 2.577050 1.073938 0.000000 11 C 2.509673 2.972411 3.673321 2.725207 3.788839 12 H 2.593037 3.686740 4.417845 3.789435 4.845185 13 C 4.113121 2.906292 3.564996 1.518453 2.211555 14 H 4.478436 2.969542 3.693279 2.159820 2.493168 15 H 5.088289 3.921883 4.461110 2.094991 2.572934 16 C 3.573400 3.243118 4.097748 2.559889 3.526701 17 H 3.697802 3.443000 4.437893 3.323310 4.192353 18 H 4.468368 4.289406 5.084024 3.249461 4.189052 19 C 3.307132 1.482232 2.212473 2.843696 2.990859 20 C 2.209060 2.310610 3.305675 3.792071 4.481661 21 O 4.444232 2.436454 2.815933 3.312162 3.080657 22 O 2.809156 3.475783 4.440915 4.827667 5.595219 23 O 3.278396 2.308767 3.279291 3.631913 4.061611 11 12 13 14 15 11 C 0.000000 12 H 1.074018 0.000000 13 C 2.560164 3.527417 0.000000 14 H 3.335357 4.207524 1.079118 0.000000 15 H 3.236588 4.174932 1.084832 1.731282 0.000000 16 C 1.518396 2.209937 1.558877 2.199791 2.163759 17 H 2.160216 2.497851 2.198476 2.355562 2.884349 18 H 2.095555 2.563504 2.163725 2.874905 2.248510 19 C 3.766939 4.451897 2.915113 2.431037 3.914479 20 C 2.829637 2.962763 3.496135 3.397108 4.540854 21 O 4.796143 5.559446 3.396458 2.673429 4.215391 22 O 3.306170 3.054191 4.342916 4.265863 5.308631 23 O 3.604484 4.020851 3.202424 2.691323 4.217783 16 17 18 19 20 16 C 0.000000 17 H 1.078877 0.000000 18 H 1.084719 1.730608 0.000000 19 C 3.452197 3.316685 4.498400 0.000000 20 C 2.916574 2.418080 3.903874 2.289319 0.000000 21 O 4.282571 4.166117 5.248491 1.190865 3.416136 22 O 3.421092 2.703605 4.221887 3.416742 1.191177 23 O 3.172199 2.624314 4.179014 1.395391 1.395898 21 22 23 21 O 0.000000 22 O 4.478858 0.000000 23 O 2.266500 2.268485 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310744 0.654119 -0.667804 2 1 0 -2.873800 1.155035 -1.431818 3 6 0 -2.285556 -0.743103 -0.639940 4 1 0 -2.831545 -1.294030 -1.381559 5 6 0 0.393419 -0.692447 -1.136261 6 1 0 0.089004 -1.335621 -1.926187 7 6 0 0.378605 0.680365 -1.147071 8 1 0 0.063339 1.304650 -1.948028 9 6 0 -1.399294 1.349529 0.082479 10 1 0 -1.288361 2.409195 -0.052224 11 6 0 -1.346379 -1.374712 0.132115 12 1 0 -1.197684 -2.434287 0.038810 13 6 0 -0.962412 0.799257 1.428598 14 1 0 -0.023975 1.229030 1.743444 15 1 0 -1.705707 1.135152 2.143823 16 6 0 -0.920067 -0.758856 1.452911 17 1 0 0.045324 -1.125410 1.765377 18 1 0 -1.631976 -1.111646 2.191382 19 6 0 1.422822 1.156119 -0.208838 20 6 0 1.453218 -1.132984 -0.200555 21 8 0 1.786244 2.256437 0.065719 22 8 0 1.848892 -2.221971 0.075946 23 8 0 1.966577 0.021060 0.393730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024811 0.9007830 0.6864173 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2974769828 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.007096 -0.000061 -0.008681 Ang= 1.28 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603582264 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0019 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 0.000036701 -0.000013326 -0.000220457 2 1 0.000045088 -0.000002726 -0.000038984 3 6 0.000260711 0.000031417 0.000001315 4 1 -0.000071882 -0.000015579 -0.000043409 5 6 0.000041848 0.000132483 0.000140102 6 1 -0.000043486 0.000038627 0.000159654 7 6 0.000216348 -0.000132696 -0.000116826 8 1 0.000033064 0.000019552 -0.000106457 9 6 -0.000109211 0.000130805 0.000262165 10 1 0.000020747 -0.000067183 -0.000010007 11 6 -0.000409418 0.000087558 0.000160111 12 1 -0.000011085 0.000081393 0.000043825 13 6 -0.000019090 -0.000115067 -0.000034853 14 1 -0.000023747 0.000047405 0.000033838 15 1 -0.000005914 -0.000006409 -0.000036968 16 6 0.000170889 -0.000134411 -0.000231961 17 1 0.000022600 -0.000129848 0.000006299 18 1 0.000040412 -0.000017671 0.000045982 19 6 -0.000552179 0.000076563 0.000745530 20 6 0.000083003 0.000156509 -0.000037115 21 8 0.000522162 0.000017367 -0.000241789 22 8 0.000300170 -0.000202364 -0.000263252 23 8 -0.000547729 0.000017601 -0.000216742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745530 RMS 0.000191190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000575077 RMS 0.000115149 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 25 28 30 37 38 40 43 44 45 46 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10863 0.00143 0.00553 0.01106 0.01262 Eigenvalues --- 0.01726 0.01971 0.02146 0.02426 0.03014 Eigenvalues --- 0.03356 0.03946 0.04135 0.04456 0.04541 Eigenvalues --- 0.04915 0.05155 0.05423 0.05553 0.06274 Eigenvalues --- 0.07169 0.07468 0.08038 0.08707 0.08982 Eigenvalues --- 0.09605 0.10530 0.11071 0.13216 0.13564 Eigenvalues --- 0.14251 0.15941 0.17211 0.19095 0.20540 Eigenvalues --- 0.21767 0.22678 0.23340 0.25834 0.27726 Eigenvalues --- 0.28719 0.30602 0.33168 0.33484 0.34917 Eigenvalues --- 0.37981 0.38130 0.38770 0.39840 0.39931 Eigenvalues --- 0.40096 0.40407 0.40589 0.40710 0.40833 Eigenvalues --- 0.43669 0.46961 0.50830 0.56007 0.64767 Eigenvalues --- 0.71060 0.80891 0.88579 Eigenvectors required to have negative eigenvalues: R8 R7 D8 D42 R2 1 -0.65896 0.19200 -0.18363 0.17555 -0.17423 R3 D19 D49 D6 D9 1 0.15221 -0.15086 -0.14821 -0.13787 0.13707 RFO step: Lambda0=9.150459714D-08 Lambda=-1.87916896D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01296985 RMS(Int)= 0.00005253 Iteration 2 RMS(Cart)= 0.00008121 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02797 -0.00001 0.00000 -0.00002 -0.00002 2.02795 R2 2.64132 0.00001 0.00000 -0.00032 -0.00031 2.64101 R3 2.58917 -0.00022 0.00000 -0.00025 -0.00024 2.58893 R4 2.02793 0.00000 0.00000 0.00002 0.00002 2.02795 R5 2.58903 0.00002 0.00000 0.00010 0.00010 2.58913 R6 2.00909 0.00015 0.00000 0.00034 0.00034 2.00943 R7 2.59447 0.00010 0.00000 0.00059 0.00058 2.59505 R8 4.26809 0.00010 0.00000 0.00451 0.00451 4.27260 R9 2.79832 0.00029 0.00000 0.00138 0.00138 2.79970 R10 2.00939 -0.00004 0.00000 -0.00003 -0.00003 2.00936 R11 2.80101 -0.00032 0.00000 -0.00182 -0.00182 2.79919 R12 2.02945 0.00001 0.00000 0.00008 0.00008 2.02953 R13 2.86946 0.00006 0.00000 0.00078 0.00078 2.87024 R14 2.02960 0.00002 0.00000 -0.00008 -0.00008 2.02952 R15 2.86935 0.00036 0.00000 0.00137 0.00137 2.87072 R16 2.03924 -0.00003 0.00000 -0.00026 -0.00026 2.03898 R17 2.05003 0.00000 0.00000 -0.00011 -0.00011 2.04993 R18 2.94585 -0.00007 0.00000 -0.00018 -0.00018 2.94567 R19 2.03878 -0.00004 0.00000 0.00016 0.00016 2.03894 R20 2.04982 0.00001 0.00000 0.00010 0.00010 2.04992 R21 2.25041 0.00058 0.00000 0.00081 0.00081 2.25122 R22 2.63691 0.00022 0.00000 0.00023 0.00023 2.63714 R23 2.25100 -0.00016 0.00000 0.00002 0.00002 2.25102 R24 2.63786 -0.00036 0.00000 -0.00090 -0.00090 2.63696 A1 2.08317 0.00002 0.00000 0.00045 0.00045 2.08362 A2 2.09667 -0.00008 0.00000 -0.00079 -0.00079 2.09588 A3 2.07654 0.00007 0.00000 0.00012 0.00012 2.07666 A4 2.08317 0.00009 0.00000 0.00047 0.00048 2.08365 A5 2.07651 0.00000 0.00000 0.00044 0.00043 2.07694 A6 2.09616 -0.00010 0.00000 -0.00052 -0.00051 2.09565 A7 2.20927 0.00000 0.00000 0.00016 0.00015 2.20942 A8 1.58474 -0.00007 0.00000 -0.00513 -0.00513 1.57961 A9 2.08798 0.00010 0.00000 0.00202 0.00203 2.09001 A10 1.87356 0.00002 0.00000 0.00080 0.00080 1.87436 A11 1.88617 -0.00010 0.00000 -0.00129 -0.00130 1.88487 A12 1.67758 0.00008 0.00000 0.00346 0.00346 1.68104 A13 2.20954 0.00008 0.00000 0.00016 0.00016 2.20970 A14 1.88426 -0.00002 0.00000 0.00084 0.00083 1.88509 A15 2.09120 -0.00007 0.00000 -0.00180 -0.00180 2.08941 A16 2.09536 0.00002 0.00000 0.00018 0.00018 2.09554 A17 2.08623 0.00002 0.00000 0.00103 0.00102 2.08725 A18 2.02534 -0.00006 0.00000 -0.00120 -0.00119 2.02415 A19 1.64318 -0.00021 0.00000 0.00040 0.00040 1.64358 A20 2.09527 0.00007 0.00000 0.00011 0.00011 2.09539 A21 2.08940 -0.00010 0.00000 -0.00192 -0.00193 2.08747 A22 1.71386 -0.00004 0.00000 0.00048 0.00047 1.71434 A23 1.72106 0.00026 0.00000 -0.00003 -0.00003 1.72103 A24 2.02288 0.00003 0.00000 0.00144 0.00145 2.02433 A25 1.94392 -0.00001 0.00000 0.00045 0.00046 1.94438 A26 1.84952 0.00001 0.00000 0.00013 0.00014 1.84966 A27 1.96476 0.00001 0.00000 0.00035 0.00032 1.96508 A28 1.85477 0.00001 0.00000 -0.00016 -0.00016 1.85461 A29 1.94969 -0.00001 0.00000 -0.00062 -0.00061 1.94908 A30 1.89421 0.00000 0.00000 -0.00016 -0.00015 1.89406 A31 1.96514 -0.00002 0.00000 -0.00015 -0.00018 1.96496 A32 1.94481 0.00006 0.00000 -0.00032 -0.00031 1.94450 A33 1.85044 0.00000 0.00000 -0.00076 -0.00075 1.84969 A34 1.94810 -0.00002 0.00000 0.00095 0.00096 1.94905 A35 1.89428 -0.00001 0.00000 -0.00014 -0.00013 1.89414 A36 1.85417 -0.00001 0.00000 0.00037 0.00036 1.85453 A37 2.28829 -0.00006 0.00000 -0.00011 -0.00011 2.28817 A38 1.86166 0.00014 0.00000 0.00025 0.00025 1.86191 A39 2.13306 -0.00008 0.00000 -0.00014 -0.00013 2.13293 A40 2.28681 0.00041 0.00000 0.00165 0.00165 2.28846 A41 1.86113 0.00006 0.00000 0.00073 0.00072 1.86185 A42 2.13510 -0.00047 0.00000 -0.00241 -0.00241 2.13269 A43 1.92340 -0.00008 0.00000 -0.00020 -0.00020 1.92320 D1 -0.00253 -0.00002 0.00000 0.00201 0.00201 -0.00052 D2 2.89034 -0.00003 0.00000 0.00371 0.00371 2.89405 D3 -2.89791 -0.00005 0.00000 0.00314 0.00313 -2.89478 D4 -0.00504 -0.00006 0.00000 0.00483 0.00483 -0.00020 D5 0.06381 0.00000 0.00000 0.00093 0.00093 0.06474 D6 2.77984 -0.00005 0.00000 0.00068 0.00068 2.78052 D7 2.95724 0.00005 0.00000 -0.00002 -0.00002 2.95723 D8 -0.60992 0.00000 0.00000 -0.00028 -0.00027 -0.61019 D9 -1.17759 -0.00014 0.00000 0.00051 0.00051 -1.17708 D10 -2.95700 0.00002 0.00000 -0.00031 -0.00031 -2.95731 D11 0.60909 0.00002 0.00000 0.00033 0.00033 0.60941 D12 1.71340 -0.00013 0.00000 0.00237 0.00237 1.71576 D13 -0.06602 0.00004 0.00000 0.00154 0.00154 -0.06447 D14 -2.78312 0.00003 0.00000 0.00219 0.00219 -2.78093 D15 -0.00353 -0.00007 0.00000 0.00281 0.00281 -0.00072 D16 -2.67558 -0.00001 0.00000 0.00508 0.00508 -2.67050 D17 -1.82703 0.00001 0.00000 0.00897 0.00897 -1.81807 D18 1.78410 0.00007 0.00000 0.01124 0.01124 1.79535 D19 2.66420 -0.00005 0.00000 0.00527 0.00527 2.66946 D20 -0.00785 0.00001 0.00000 0.00755 0.00754 -0.00031 D21 -1.22600 -0.00004 0.00000 -0.01276 -0.01277 -1.23877 D22 0.88896 -0.00002 0.00000 -0.01249 -0.01249 0.87647 D23 2.94700 0.00007 0.00000 -0.01088 -0.01087 2.93613 D24 1.02478 -0.00006 0.00000 -0.01450 -0.01450 1.01028 D25 3.13975 -0.00004 0.00000 -0.01422 -0.01422 3.12553 D26 -1.08540 0.00004 0.00000 -0.01261 -0.01261 -1.09801 D27 2.96416 -0.00013 0.00000 -0.01440 -0.01440 2.94976 D28 -1.20406 -0.00011 0.00000 -0.01412 -0.01412 -1.21818 D29 0.85397 -0.00003 0.00000 -0.01251 -0.01250 0.84147 D30 -0.37568 -0.00006 0.00000 -0.00789 -0.00790 -0.38358 D31 2.78424 -0.00002 0.00000 -0.00559 -0.00560 2.77865 D32 -3.08209 -0.00005 0.00000 -0.00964 -0.00964 -3.09174 D33 0.07783 -0.00001 0.00000 -0.00735 -0.00734 0.07048 D34 1.27230 -0.00008 0.00000 -0.01154 -0.01154 1.26076 D35 -1.85096 -0.00004 0.00000 -0.00924 -0.00924 -1.86020 D36 3.09706 -0.00002 0.00000 -0.00511 -0.00511 3.09195 D37 -0.06490 0.00000 0.00000 -0.00507 -0.00507 -0.06997 D38 0.38748 -0.00001 0.00000 -0.00357 -0.00357 0.38391 D39 -2.77448 0.00001 0.00000 -0.00353 -0.00353 -2.77801 D40 2.79030 0.00001 0.00000 -0.01005 -0.01005 2.78025 D41 -1.48314 0.00002 0.00000 -0.00994 -0.00994 -1.49308 D42 0.58484 0.00002 0.00000 -0.00985 -0.00985 0.57498 D43 -0.76031 -0.00003 0.00000 -0.01000 -0.01000 -0.77031 D44 1.24943 -0.00002 0.00000 -0.00988 -0.00988 1.23955 D45 -2.96578 -0.00001 0.00000 -0.00980 -0.00980 -2.97558 D46 -0.56174 0.00003 0.00000 -0.01023 -0.01023 -0.57197 D47 -2.76609 0.00003 0.00000 -0.01112 -0.01112 -2.77720 D48 1.50710 0.00001 0.00000 -0.01096 -0.01096 1.49614 D49 1.18053 -0.00009 0.00000 -0.01026 -0.01026 1.17026 D50 -1.02382 -0.00009 0.00000 -0.01115 -0.01115 -1.03497 D51 -3.03381 -0.00011 0.00000 -0.01099 -0.01099 -3.04481 D52 2.98735 0.00001 0.00000 -0.00934 -0.00934 2.97801 D53 0.78300 0.00001 0.00000 -0.01023 -0.01023 0.77278 D54 -1.22699 -0.00001 0.00000 -0.01007 -0.01007 -1.23707 D55 -0.01590 -0.00001 0.00000 0.01405 0.01405 -0.00185 D56 2.18668 0.00004 0.00000 0.01426 0.01425 2.20094 D57 -2.05887 0.00000 0.00000 0.01516 0.01517 -2.04371 D58 -2.21826 0.00000 0.00000 0.01367 0.01367 -2.20459 D59 -0.01568 0.00005 0.00000 0.01388 0.01388 -0.00181 D60 2.02195 0.00002 0.00000 0.01478 0.01479 2.03673 D61 2.02568 0.00000 0.00000 0.01432 0.01432 2.04000 D62 -2.05492 0.00005 0.00000 0.01453 0.01452 -2.04040 D63 -0.01729 0.00002 0.00000 0.01543 0.01543 -0.00186 D64 0.11646 -0.00001 0.00000 0.00034 0.00034 0.11680 D65 -3.04327 0.00001 0.00000 0.00038 0.00038 -3.04290 D66 -0.12112 0.00003 0.00000 0.00414 0.00414 -0.11698 D67 3.03684 0.00005 0.00000 0.00614 0.00614 3.04298 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.041220 0.001800 NO RMS Displacement 0.012976 0.001200 NO Predicted change in Energy=-9.407940D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867077 1.104235 1.271565 2 1 0 -1.355622 1.472292 2.140235 3 6 0 -3.263782 1.055529 1.267452 4 1 0 -3.804751 1.386425 2.133190 5 6 0 -3.308752 2.879252 -0.760289 6 1 0 -3.961393 3.371616 -0.080331 7 6 0 -1.936311 2.926073 -0.757014 8 1 0 -1.321790 3.462036 -0.074570 9 6 0 -1.194462 0.964745 0.086221 10 1 0 -0.140702 1.166616 0.038536 11 6 0 -3.918456 0.870009 0.078257 12 1 0 -4.983436 0.998003 0.024839 13 6 0 -1.742670 0.034841 -0.982286 14 1 0 -1.348741 0.279023 -1.956656 15 1 0 -1.365038 -0.952991 -0.740798 16 6 0 -3.300533 -0.018324 -0.987933 17 1 0 -3.703153 0.200433 -1.964763 18 1 0 -3.611744 -1.030081 -0.750813 19 6 0 -1.466964 2.696081 -2.143005 20 6 0 -3.754504 2.618405 -2.148894 21 8 0 -0.370433 2.695710 -2.608625 22 8 0 -4.845888 2.543619 -2.620292 23 8 0 -2.600998 2.426800 -2.910413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073145 0.000000 3 C 1.397560 2.139280 0.000000 4 H 2.139301 2.450644 1.073146 0.000000 5 C 3.059010 3.769257 2.727586 3.293443 0.000000 6 H 3.369689 3.915149 2.769015 2.977448 1.063347 7 C 2.727457 3.293134 3.059343 3.770261 1.373244 8 H 2.769231 2.977513 3.370999 3.917583 2.181253 9 C 1.370003 2.121922 2.384457 3.343876 2.975254 10 H 2.122409 2.446754 3.358006 4.226245 3.688873 11 C 2.384744 3.344043 1.370110 2.121878 2.260964 12 H 3.358170 4.226215 2.122406 2.446491 2.638198 13 C 2.497784 3.459221 2.901190 3.973053 3.254622 14 H 3.372100 4.267137 3.829519 4.897466 3.469024 15 H 2.921271 3.765958 3.416496 4.436764 4.297032 16 C 2.901769 3.973670 2.498254 3.459619 2.906516 17 H 3.829079 4.896890 3.372157 4.267331 2.963508 18 H 3.418944 4.439608 2.923053 3.767523 3.921068 19 C 3.788582 4.456030 4.189413 5.046413 2.310333 20 C 4.189825 5.046270 3.788774 4.456068 1.481540 21 O 4.452933 5.001902 5.107410 5.999465 3.476169 22 O 5.108002 5.999360 4.453316 5.001865 2.436195 23 O 4.447107 5.288771 4.446822 5.288604 2.308389 6 7 8 9 10 6 H 0.000000 7 C 2.181139 0.000000 8 H 2.641158 1.063307 0.000000 9 C 3.671059 2.260131 2.505699 0.000000 10 H 4.412917 2.636816 2.583933 1.073981 0.000000 11 C 2.506997 2.975564 3.672143 2.725652 3.789588 12 H 2.586440 3.689678 4.414634 3.789617 4.845688 13 C 4.107350 2.906452 3.570259 1.518868 2.211175 14 H 4.462139 2.965005 3.697911 2.160408 2.495591 15 H 5.087190 3.920937 4.465220 2.095415 2.568870 16 C 3.571019 3.253291 4.106405 2.560423 3.527358 17 H 3.697861 3.465472 4.458898 3.329299 4.199735 18 H 4.466177 4.296309 5.087269 3.243949 4.182903 19 C 3.306531 1.481267 2.210471 2.835706 2.976130 20 C 2.211127 2.310371 3.306453 3.779437 4.466778 21 O 4.443434 2.435878 2.813142 3.307183 3.065676 22 O 2.814127 3.476163 4.443360 4.811544 5.577120 23 O 3.279133 2.308291 3.278733 3.618807 4.041957 11 12 13 14 15 11 C 0.000000 12 H 1.073973 0.000000 13 C 2.560527 3.527683 0.000000 14 H 3.330701 4.201698 1.078982 0.000000 15 H 3.242548 4.181553 1.084774 1.731021 0.000000 16 C 1.519120 2.211514 1.558780 2.199166 2.163519 17 H 2.160698 2.496749 2.199130 2.355737 2.880149 18 H 2.095655 2.568327 2.163579 2.879061 2.248050 19 C 3.778671 4.466385 2.916415 2.427112 3.910537 20 C 2.836189 2.976758 3.476097 3.361154 4.521852 21 O 4.810508 5.576481 3.407086 2.687476 4.217942 22 O 3.308061 3.066686 4.313581 4.218867 5.279686 23 O 3.618210 4.041433 3.189963 2.662845 4.202120 16 17 18 19 20 16 C 0.000000 17 H 1.078960 0.000000 18 H 1.084772 1.730951 0.000000 19 C 3.473350 3.355677 4.519133 0.000000 20 C 2.916550 2.425516 3.909790 2.288866 0.000000 21 O 4.310233 4.212836 5.276275 1.191294 3.416030 22 O 3.408265 2.688137 4.217747 3.415871 1.191187 23 O 3.188089 2.658141 4.199465 1.395514 1.395421 21 22 23 21 O 0.000000 22 O 4.478053 0.000000 23 O 2.266893 2.266572 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.298156 0.696655 -0.655220 2 1 0 -2.852967 1.222036 -1.408746 3 6 0 -2.297154 -0.700904 -0.653833 4 1 0 -2.851593 -1.228607 -1.406010 5 6 0 0.386272 -0.686816 -1.142454 6 1 0 0.076514 -1.320909 -1.937866 7 6 0 0.385394 0.686428 -1.142530 8 1 0 0.075476 1.320248 -1.938045 9 6 0 -1.373433 1.361928 0.105836 10 1 0 -1.244343 2.421918 -0.009026 11 6 0 -1.371392 -1.363723 0.108294 12 1 0 -1.241207 -2.423768 -0.004737 13 6 0 -0.942623 0.780136 1.441082 14 1 0 0.008367 1.180462 1.756613 15 1 0 -1.672577 1.124018 2.166098 16 6 0 -0.939994 -0.778641 1.442198 17 1 0 0.012899 -1.175270 1.756578 18 1 0 -1.667411 -1.124025 2.169043 19 6 0 1.436795 1.145078 -0.205328 20 6 0 1.438816 -1.143787 -0.205283 21 8 0 1.814851 2.240102 0.072480 22 8 0 1.818863 -2.237949 0.072747 23 8 0 1.967497 0.001068 0.392215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022546 0.9009206 0.6866376 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2888993714 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.005347 0.000057 0.006250 Ang= -0.94 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603590935 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0019 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 -0.000073981 0.000007378 0.000052879 2 1 -0.000008809 0.000007386 0.000004017 3 6 -0.000021293 -0.000057074 0.000009269 4 1 0.000013327 0.000020321 0.000004879 5 6 0.000017390 -0.000033543 -0.000044011 6 1 0.000003324 -0.000010516 -0.000041925 7 6 -0.000037991 -0.000026509 0.000071664 8 1 -0.000024107 0.000015860 0.000019353 9 6 0.000050105 -0.000014747 -0.000094363 10 1 -0.000000004 -0.000004812 0.000015456 11 6 0.000139962 -0.000015710 -0.000096787 12 1 0.000002577 0.000009137 -0.000016056 13 6 -0.000003676 0.000023111 0.000017412 14 1 -0.000000450 0.000015128 -0.000008030 15 1 0.000008552 0.000002190 -0.000007947 16 6 -0.000079105 0.000072640 0.000109519 17 1 -0.000011072 0.000005284 0.000002364 18 1 0.000005621 0.000000227 -0.000002267 19 6 0.000236099 -0.000034288 -0.000237800 20 6 -0.000110445 -0.000047436 -0.000025882 21 8 -0.000180404 0.000014413 0.000107593 22 8 -0.000024510 0.000045995 0.000084017 23 8 0.000098891 0.000005564 0.000076647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237800 RMS 0.000064991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208111 RMS 0.000034508 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 25 28 30 32 37 38 40 43 44 45 46 48 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10854 0.00109 0.00548 0.01081 0.01233 Eigenvalues --- 0.01767 0.01963 0.02129 0.02535 0.03006 Eigenvalues --- 0.03349 0.03948 0.04118 0.04493 0.04534 Eigenvalues --- 0.04908 0.05140 0.05403 0.05547 0.06281 Eigenvalues --- 0.07175 0.07475 0.08054 0.08725 0.08983 Eigenvalues --- 0.09634 0.10538 0.11076 0.13212 0.13575 Eigenvalues --- 0.14249 0.15975 0.17305 0.19160 0.20496 Eigenvalues --- 0.21732 0.22673 0.23374 0.25800 0.27800 Eigenvalues --- 0.28707 0.30641 0.33166 0.33514 0.34938 Eigenvalues --- 0.37982 0.38133 0.38770 0.39840 0.39931 Eigenvalues --- 0.40096 0.40406 0.40589 0.40710 0.40834 Eigenvalues --- 0.43654 0.46974 0.50852 0.55974 0.64732 Eigenvalues --- 0.70971 0.80932 0.88638 Eigenvectors required to have negative eigenvalues: R8 R7 D8 D42 R2 1 0.64691 -0.19207 0.18786 -0.17863 0.17533 R3 D49 D19 D6 D9 1 -0.15317 0.15000 0.14970 0.14295 -0.13921 RFO step: Lambda0=6.012227243D-08 Lambda=-1.19401606D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00294556 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R2 2.64101 -0.00004 0.00000 0.00012 0.00012 2.64113 R3 2.58893 0.00007 0.00000 0.00020 0.00020 2.58913 R4 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R5 2.58913 -0.00001 0.00000 -0.00026 -0.00026 2.58887 R6 2.00943 -0.00003 0.00000 -0.00013 -0.00013 2.00931 R7 2.59505 -0.00003 0.00000 -0.00041 -0.00041 2.59465 R8 4.27260 -0.00007 0.00000 0.00052 0.00052 4.27312 R9 2.79970 -0.00006 0.00000 -0.00043 -0.00043 2.79928 R10 2.00936 0.00001 0.00000 0.00003 0.00003 2.00939 R11 2.79919 0.00008 0.00000 0.00066 0.00066 2.79985 R12 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R13 2.87024 -0.00003 0.00000 -0.00009 -0.00010 2.87015 R14 2.02952 0.00000 0.00000 0.00001 0.00001 2.02952 R15 2.87072 -0.00014 0.00000 -0.00128 -0.00128 2.86944 R16 2.03898 0.00001 0.00000 -0.00002 -0.00002 2.03896 R17 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04991 R18 2.94567 0.00001 0.00000 0.00019 0.00019 2.94585 R19 2.03894 0.00000 0.00000 0.00007 0.00007 2.03901 R20 2.04992 0.00000 0.00000 0.00002 0.00002 2.04994 R21 2.25122 -0.00021 0.00000 -0.00046 -0.00046 2.25076 R22 2.63714 -0.00002 0.00000 -0.00016 -0.00016 2.63698 R23 2.25102 -0.00001 0.00000 -0.00010 -0.00010 2.25091 R24 2.63696 0.00009 0.00000 0.00036 0.00036 2.63733 A1 2.08362 0.00000 0.00000 -0.00010 -0.00010 2.08351 A2 2.09588 0.00001 0.00000 -0.00013 -0.00013 2.09576 A3 2.07666 -0.00001 0.00000 0.00016 0.00016 2.07682 A4 2.08365 -0.00002 0.00000 -0.00021 -0.00021 2.08344 A5 2.07694 0.00000 0.00000 -0.00024 -0.00024 2.07670 A6 2.09565 0.00002 0.00000 0.00036 0.00036 2.09601 A7 2.20942 -0.00001 0.00000 0.00028 0.00028 2.20970 A8 1.57961 0.00002 0.00000 -0.00145 -0.00145 1.57816 A9 2.09001 -0.00003 0.00000 -0.00047 -0.00047 2.08955 A10 1.87436 -0.00002 0.00000 0.00035 0.00035 1.87471 A11 1.88487 0.00005 0.00000 0.00032 0.00032 1.88518 A12 1.68104 -0.00003 0.00000 0.00095 0.00095 1.68199 A13 2.20970 -0.00004 0.00000 -0.00045 -0.00045 2.20924 A14 1.88509 0.00001 0.00000 -0.00001 -0.00001 1.88508 A15 2.08941 0.00002 0.00000 0.00047 0.00047 2.08988 A16 2.09554 0.00000 0.00000 -0.00022 -0.00022 2.09532 A17 2.08725 -0.00002 0.00000 0.00028 0.00027 2.08753 A18 2.02415 0.00002 0.00000 0.00021 0.00022 2.02436 A19 1.64358 0.00004 0.00000 0.00077 0.00077 1.64436 A20 2.09539 -0.00002 0.00000 -0.00004 -0.00004 2.09535 A21 2.08747 0.00003 0.00000 -0.00003 -0.00003 2.08744 A22 1.71434 0.00001 0.00000 -0.00050 -0.00050 1.71384 A23 1.72103 -0.00006 0.00000 -0.00024 -0.00024 1.72079 A24 2.02433 -0.00001 0.00000 0.00005 0.00005 2.02437 A25 1.94438 0.00000 0.00000 0.00025 0.00025 1.94463 A26 1.84966 0.00000 0.00000 0.00008 0.00008 1.84974 A27 1.96508 -0.00001 0.00000 -0.00001 -0.00001 1.96507 A28 1.85461 0.00000 0.00000 -0.00015 -0.00015 1.85446 A29 1.94908 0.00001 0.00000 -0.00020 -0.00020 1.94888 A30 1.89406 0.00000 0.00000 0.00002 0.00003 1.89409 A31 1.96496 0.00001 0.00000 0.00011 0.00011 1.96507 A32 1.94450 -0.00001 0.00000 -0.00028 -0.00028 1.94422 A33 1.84969 0.00000 0.00000 0.00038 0.00038 1.85008 A34 1.94905 0.00000 0.00000 0.00006 0.00006 1.94911 A35 1.89414 0.00000 0.00000 -0.00018 -0.00018 1.89396 A36 1.85453 0.00000 0.00000 -0.00008 -0.00008 1.85445 A37 2.28817 -0.00001 0.00000 -0.00013 -0.00013 2.28804 A38 1.86191 -0.00006 0.00000 -0.00038 -0.00038 1.86153 A39 2.13293 0.00006 0.00000 0.00052 0.00052 2.13345 A40 2.28846 -0.00008 0.00000 -0.00053 -0.00053 2.28794 A41 1.86185 -0.00004 0.00000 -0.00017 -0.00017 1.86167 A42 2.13269 0.00013 0.00000 0.00071 0.00071 2.13340 A43 1.92320 0.00004 0.00000 0.00022 0.00022 1.92341 D1 -0.00052 0.00001 0.00000 0.00095 0.00095 0.00043 D2 2.89405 0.00000 0.00000 0.00061 0.00061 2.89466 D3 -2.89478 0.00003 0.00000 0.00131 0.00131 -2.89347 D4 -0.00020 0.00002 0.00000 0.00097 0.00097 0.00077 D5 0.06474 0.00001 0.00000 0.00031 0.00031 0.06506 D6 2.78052 0.00002 0.00000 0.00108 0.00108 2.78160 D7 2.95723 -0.00001 0.00000 -0.00005 -0.00005 2.95718 D8 -0.61019 0.00000 0.00000 0.00072 0.00072 -0.60947 D9 -1.17708 0.00004 0.00000 0.00006 0.00006 -1.17702 D10 -2.95731 0.00001 0.00000 0.00019 0.00019 -2.95712 D11 0.60941 0.00000 0.00000 0.00023 0.00023 0.60965 D12 1.71576 0.00003 0.00000 -0.00037 -0.00037 1.71540 D13 -0.06447 -0.00001 0.00000 -0.00024 -0.00024 -0.06471 D14 -2.78093 -0.00001 0.00000 -0.00019 -0.00019 -2.78112 D15 -0.00072 0.00000 0.00000 0.00140 0.00140 0.00068 D16 -2.67050 0.00000 0.00000 0.00121 0.00121 -2.66929 D17 -1.81807 -0.00001 0.00000 0.00291 0.00291 -1.81516 D18 1.79535 -0.00001 0.00000 0.00272 0.00272 1.79807 D19 2.66946 0.00001 0.00000 0.00157 0.00157 2.67104 D20 -0.00031 0.00001 0.00000 0.00138 0.00138 0.00107 D21 -1.23877 0.00000 0.00000 -0.00319 -0.00319 -1.24196 D22 0.87647 0.00000 0.00000 -0.00315 -0.00315 0.87332 D23 2.93613 -0.00002 0.00000 -0.00328 -0.00328 2.93284 D24 1.01028 0.00000 0.00000 -0.00338 -0.00338 1.00690 D25 3.12553 -0.00001 0.00000 -0.00334 -0.00334 3.12218 D26 -1.09801 -0.00003 0.00000 -0.00348 -0.00348 -1.10148 D27 2.94976 0.00003 0.00000 -0.00260 -0.00260 2.94716 D28 -1.21818 0.00003 0.00000 -0.00256 -0.00256 -1.22074 D29 0.84147 0.00001 0.00000 -0.00269 -0.00269 0.83878 D30 -0.38358 0.00001 0.00000 -0.00011 -0.00011 -0.38368 D31 2.77865 0.00000 0.00000 -0.00068 -0.00068 2.77796 D32 -3.09174 0.00000 0.00000 -0.00048 -0.00048 -3.09222 D33 0.07048 -0.00001 0.00000 -0.00106 -0.00106 0.06942 D34 1.26076 0.00002 0.00000 -0.00130 -0.00130 1.25946 D35 -1.86020 0.00001 0.00000 -0.00188 -0.00188 -1.86208 D36 3.09195 -0.00001 0.00000 -0.00167 -0.00167 3.09028 D37 -0.06997 -0.00001 0.00000 -0.00123 -0.00123 -0.07120 D38 0.38391 0.00001 0.00000 -0.00156 -0.00156 0.38235 D39 -2.77801 0.00001 0.00000 -0.00112 -0.00112 -2.77913 D40 2.78025 -0.00001 0.00000 -0.00341 -0.00341 2.77684 D41 -1.49308 -0.00001 0.00000 -0.00341 -0.00341 -1.49649 D42 0.57498 -0.00001 0.00000 -0.00334 -0.00334 0.57165 D43 -0.77031 -0.00001 0.00000 -0.00277 -0.00277 -0.77308 D44 1.23955 -0.00001 0.00000 -0.00277 -0.00277 1.23678 D45 -2.97558 -0.00001 0.00000 -0.00270 -0.00270 -2.97828 D46 -0.57197 -0.00002 0.00000 -0.00294 -0.00294 -0.57491 D47 -2.77720 -0.00001 0.00000 -0.00288 -0.00288 -2.78008 D48 1.49614 -0.00001 0.00000 -0.00286 -0.00286 1.49328 D49 1.17026 0.00000 0.00000 -0.00218 -0.00218 1.16808 D50 -1.03497 0.00001 0.00000 -0.00212 -0.00212 -1.03709 D51 -3.04481 0.00001 0.00000 -0.00210 -0.00210 -3.04691 D52 2.97801 -0.00002 0.00000 -0.00288 -0.00288 2.97513 D53 0.77278 -0.00001 0.00000 -0.00282 -0.00282 0.76996 D54 -1.23707 -0.00001 0.00000 -0.00280 -0.00280 -1.23986 D55 -0.00185 0.00001 0.00000 0.00400 0.00400 0.00215 D56 2.20094 0.00000 0.00000 0.00376 0.00376 2.20469 D57 -2.04371 0.00000 0.00000 0.00358 0.00358 -2.04013 D58 -2.20459 0.00001 0.00000 0.00383 0.00383 -2.20076 D59 -0.00181 0.00000 0.00000 0.00359 0.00359 0.00178 D60 2.03673 0.00000 0.00000 0.00341 0.00341 2.04014 D61 2.04000 0.00001 0.00000 0.00410 0.00410 2.04410 D62 -2.04040 0.00000 0.00000 0.00386 0.00386 -2.03654 D63 -0.00186 0.00000 0.00000 0.00368 0.00368 0.00182 D64 0.11680 0.00000 0.00000 0.00056 0.00056 0.11736 D65 -3.04290 0.00001 0.00000 0.00094 0.00094 -3.04196 D66 -0.11698 0.00000 0.00000 0.00025 0.00025 -0.11673 D67 3.04298 -0.00001 0.00000 -0.00025 -0.00025 3.04272 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.009330 0.001800 NO RMS Displacement 0.002946 0.001200 NO Predicted change in Energy=-5.668979D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866451 1.103443 1.271115 2 1 0 -1.354027 1.471030 2.139419 3 6 0 -3.263263 1.055837 1.268243 4 1 0 -3.803035 1.387947 2.134268 5 6 0 -3.308761 2.878430 -0.761892 6 1 0 -3.963395 3.370339 -0.083629 7 6 0 -1.936594 2.926715 -0.756079 8 1 0 -1.324280 3.462941 -0.071839 9 6 0 -1.194781 0.963980 0.085110 10 1 0 -0.140909 1.165162 0.036949 11 6 0 -3.918767 0.870234 0.079677 12 1 0 -4.983667 0.999188 0.026870 13 6 0 -1.744666 0.035844 -0.984000 14 1 0 -1.353646 0.282398 -1.958935 15 1 0 -1.365363 -0.952119 -0.745719 16 6 0 -3.302580 -0.018959 -0.985838 17 1 0 -3.707834 0.197830 -1.962058 18 1 0 -3.611978 -1.030770 -0.746535 19 6 0 -1.464365 2.698050 -2.141684 20 6 0 -3.752007 2.616118 -2.150782 21 8 0 -0.367275 2.700647 -2.605350 22 8 0 -4.842784 2.539558 -2.623161 23 8 0 -2.596776 2.426505 -2.910534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073150 0.000000 3 C 1.397625 2.139279 0.000000 4 H 2.139236 2.450422 1.073149 0.000000 5 C 3.060058 3.770858 2.728619 3.294478 0.000000 6 H 3.372139 3.918944 2.770318 2.979036 1.063279 7 C 2.727408 3.292766 3.059103 3.769019 1.373028 8 H 2.768521 2.976282 3.368920 3.913660 2.180824 9 C 1.370109 2.121943 2.384713 3.343917 2.975138 10 H 2.122374 2.446547 3.358144 4.226056 3.689000 11 C 2.384515 3.343858 1.369972 2.121972 2.261238 12 H 3.357983 4.226084 2.122264 2.446661 2.637993 13 C 2.498029 3.459495 2.901573 3.973495 3.252080 14 H 3.371989 4.267242 3.828776 4.896535 3.463347 15 H 2.923020 3.767732 3.419058 4.439874 4.295365 16 C 2.901050 3.972928 2.497522 3.459032 2.906037 17 H 3.829391 4.897301 3.371745 4.266770 2.963996 18 H 3.416525 4.436899 2.921449 3.766393 3.920972 19 C 3.788356 4.454839 4.190525 5.046732 2.310445 20 C 4.189617 5.046520 3.789865 4.457876 1.481314 21 O 4.452592 4.999847 5.108510 5.999300 3.475958 22 O 5.107482 5.999612 4.454137 5.004039 2.435648 23 O 4.446353 5.287663 4.448045 5.289960 2.308206 6 7 8 9 10 6 H 0.000000 7 C 2.181035 0.000000 8 H 2.640766 1.063321 0.000000 9 C 3.672092 2.260578 2.507232 0.000000 10 H 4.414606 2.637508 2.586888 1.073984 0.000000 11 C 2.505831 2.976006 3.671029 2.725604 3.789594 12 H 2.583703 3.689582 4.412588 3.789497 4.845612 13 C 4.105154 2.906186 3.571240 1.518818 2.211274 14 H 4.456787 2.962955 3.698358 2.160536 2.496709 15 H 5.086431 3.920684 4.466381 2.095426 2.568022 16 C 3.569034 3.255103 4.107638 2.560452 3.527662 17 H 3.695757 3.469652 4.462646 3.330664 4.201752 18 H 4.464605 4.297521 5.087456 3.242453 4.181421 19 C 3.306465 1.481617 2.211095 2.835188 2.974513 20 C 2.210579 2.310280 3.306505 3.777325 4.464468 21 O 4.442932 2.435913 2.813472 3.307470 3.064425 22 O 2.812960 3.475891 4.443169 4.808857 5.574296 23 O 3.278698 2.308186 3.278968 3.616414 4.038555 11 12 13 14 15 11 C 0.000000 12 H 1.073978 0.000000 13 C 2.560143 3.527183 0.000000 14 H 3.328864 4.199317 1.078973 0.000000 15 H 3.243782 4.182895 1.084767 1.730914 0.000000 16 C 1.518444 2.210940 1.558878 2.199108 2.163620 17 H 2.159931 2.495147 2.199288 2.355709 2.879068 18 H 2.095366 2.569127 2.163541 2.879998 2.247991 19 C 3.781461 4.469255 2.916529 2.425084 3.909253 20 C 2.837405 2.978862 3.471111 3.351894 4.516922 21 O 4.813822 5.579841 3.409862 2.690486 4.218663 22 O 3.308441 3.068429 4.307408 4.208331 5.273429 23 O 3.620912 4.045099 3.186359 2.654827 4.197368 16 17 18 19 20 16 C 0.000000 17 H 1.078997 0.000000 18 H 1.084783 1.730937 0.000000 19 C 3.478096 3.364003 4.523580 0.000000 20 C 2.915940 2.426042 3.910410 2.289127 0.000000 21 O 4.316838 4.223418 5.282686 1.191050 3.416166 22 O 3.405740 2.684931 4.217090 3.416233 1.191132 23 O 3.191067 2.664779 4.203127 1.395428 1.395613 21 22 23 21 O 0.000000 22 O 4.478443 0.000000 23 O 2.266929 2.267138 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295824 0.705963 -0.652309 2 1 0 -2.848819 1.236311 -1.403692 3 6 0 -2.299970 -0.691650 -0.656534 4 1 0 -2.855789 -1.214089 -1.411366 5 6 0 0.384942 -0.685707 -1.142925 6 1 0 0.074299 -1.318488 -1.938947 7 6 0 0.387266 0.687318 -1.141636 8 1 0 0.078111 1.322274 -1.936562 9 6 0 -1.368296 1.365001 0.110948 10 1 0 -1.235620 2.424965 -0.000024 11 6 0 -1.377000 -1.360579 0.103391 12 1 0 -1.250377 -2.420605 -0.013826 13 6 0 -0.937975 0.776315 1.443269 14 1 0 0.016109 1.169723 1.758128 15 1 0 -1.664140 1.122191 2.171125 16 6 0 -0.944658 -0.782544 1.439291 17 1 0 0.005386 -1.185957 1.753790 18 1 0 -1.675138 -1.125762 2.164103 19 6 0 1.440520 1.142682 -0.204359 20 6 0 1.435389 -1.146439 -0.205600 21 8 0 1.822119 2.236308 0.073065 22 8 0 1.811673 -2.242122 0.071321 23 8 0 1.967409 -0.003277 0.392622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022918 0.9008974 0.6865552 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2930836712 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001088 0.000004 0.001453 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603590924 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0019 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 0.000050454 0.000008645 -0.000068596 2 1 0.000002164 -0.000001884 -0.000000442 3 6 0.000012944 0.000016929 -0.000012191 4 1 -0.000007473 -0.000001541 -0.000007242 5 6 -0.000023386 0.000022821 0.000066604 6 1 0.000002912 0.000014759 0.000029562 7 6 0.000024651 0.000020737 -0.000049968 8 1 0.000025579 -0.000017789 -0.000021689 9 6 -0.000037101 -0.000000270 0.000108895 10 1 -0.000003894 0.000006658 -0.000017722 11 6 -0.000103230 0.000031844 0.000139640 12 1 -0.000002138 0.000001257 -0.000002730 13 6 0.000007089 -0.000010937 -0.000022517 14 1 0.000000662 -0.000008210 0.000009313 15 1 -0.000010169 -0.000005281 -0.000002367 16 6 0.000091802 -0.000083994 -0.000136763 17 1 0.000010919 -0.000010658 -0.000007656 18 1 -0.000013754 0.000006533 0.000013753 19 6 -0.000194375 0.000069204 0.000222284 20 6 0.000102886 0.000022587 0.000052940 21 8 0.000162141 -0.000023611 -0.000104131 22 8 -0.000020712 -0.000018030 -0.000097247 23 8 -0.000077974 -0.000039769 -0.000091728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222284 RMS 0.000062571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189837 RMS 0.000031828 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 25 28 30 32 37 38 40 43 44 45 46 48 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10743 -0.00062 0.00472 0.00965 0.01205 Eigenvalues --- 0.01750 0.01928 0.02058 0.02516 0.02982 Eigenvalues --- 0.03347 0.03951 0.04127 0.04505 0.04542 Eigenvalues --- 0.04949 0.05076 0.05452 0.05527 0.06329 Eigenvalues --- 0.07179 0.07467 0.08059 0.08754 0.08986 Eigenvalues --- 0.09643 0.10525 0.11237 0.13238 0.13572 Eigenvalues --- 0.14248 0.16100 0.17494 0.19115 0.20631 Eigenvalues --- 0.21743 0.22681 0.23590 0.25728 0.27860 Eigenvalues --- 0.28809 0.30798 0.33133 0.33591 0.35068 Eigenvalues --- 0.37988 0.38137 0.38778 0.39842 0.39931 Eigenvalues --- 0.40096 0.40407 0.40590 0.40709 0.40836 Eigenvalues --- 0.43632 0.47009 0.50881 0.55897 0.64663 Eigenvalues --- 0.70829 0.80995 0.88700 Eigenvectors required to have negative eigenvalues: R8 R7 D8 D42 R2 1 0.65464 -0.19225 0.18694 -0.18062 0.17300 D19 R3 D49 D6 D41 1 0.15343 -0.15170 0.14753 0.14109 -0.13756 RFO step: Lambda0=3.654713136D-08 Lambda=-6.18122117D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13991430 RMS(Int)= 0.00566094 Iteration 2 RMS(Cart)= 0.00959343 RMS(Int)= 0.00043568 Iteration 3 RMS(Cart)= 0.00004337 RMS(Int)= 0.00043521 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02796 0.00000 0.00000 -0.00014 -0.00014 2.02781 R2 2.64113 0.00002 0.00000 0.00513 0.00543 2.64656 R3 2.58913 -0.00007 0.00000 -0.00215 -0.00194 2.58719 R4 2.02796 0.00000 0.00000 -0.00007 -0.00007 2.02789 R5 2.58887 -0.00001 0.00000 0.00314 0.00324 2.59211 R6 2.00931 0.00002 0.00000 -0.00092 -0.00092 2.00839 R7 2.59465 0.00003 0.00000 -0.00772 -0.00811 2.58653 R8 4.27312 0.00004 0.00000 -0.07596 -0.07596 4.19716 R9 2.79928 0.00007 0.00000 -0.00481 -0.00504 2.79424 R10 2.00939 -0.00001 0.00000 -0.00034 -0.00034 2.00905 R11 2.79985 -0.00006 0.00000 0.00455 0.00455 2.80440 R12 2.02953 0.00000 0.00000 -0.00058 -0.00058 2.02896 R13 2.87015 0.00003 0.00000 -0.01070 -0.01066 2.85949 R14 2.02952 0.00000 0.00000 0.00109 0.00109 2.03062 R15 2.86944 0.00017 0.00000 -0.02347 -0.02374 2.84571 R16 2.03896 -0.00001 0.00000 0.00263 0.00263 2.04159 R17 2.04991 0.00000 0.00000 0.00091 0.00091 2.05082 R18 2.94585 -0.00001 0.00000 0.00119 0.00087 2.94672 R19 2.03901 0.00000 0.00000 -0.00214 -0.00214 2.03687 R20 2.04994 0.00000 0.00000 -0.00065 -0.00065 2.04929 R21 2.25076 0.00019 0.00000 -0.00727 -0.00727 2.24349 R22 2.63698 0.00004 0.00000 0.00167 0.00207 2.63905 R23 2.25091 0.00006 0.00000 -0.00540 -0.00540 2.24551 R24 2.63733 -0.00006 0.00000 -0.00053 -0.00030 2.63703 A1 2.08351 -0.00001 0.00000 -0.00158 -0.00127 2.08224 A2 2.09576 -0.00001 0.00000 0.00305 0.00335 2.09910 A3 2.07682 0.00002 0.00000 -0.00015 -0.00079 2.07603 A4 2.08344 0.00001 0.00000 0.00192 0.00230 2.08574 A5 2.07670 0.00000 0.00000 -0.00055 -0.00127 2.07543 A6 2.09601 -0.00001 0.00000 0.00007 0.00040 2.09641 A7 2.20970 0.00000 0.00000 -0.00806 -0.00875 2.20096 A8 1.57816 0.00000 0.00000 0.06015 0.05986 1.63802 A9 2.08955 0.00002 0.00000 -0.01810 -0.01723 2.07232 A10 1.87471 0.00001 0.00000 0.00650 0.00659 1.88129 A11 1.88518 -0.00003 0.00000 0.00967 0.00867 1.89386 A12 1.68199 0.00001 0.00000 -0.04265 -0.04205 1.63994 A13 2.20924 0.00004 0.00000 -0.00460 -0.00433 2.20491 A14 1.88508 -0.00001 0.00000 -0.00377 -0.00531 1.87977 A15 2.08988 -0.00003 0.00000 0.02210 0.02283 2.11271 A16 2.09532 0.00000 0.00000 -0.00162 -0.00127 2.09405 A17 2.08753 0.00002 0.00000 -0.00595 -0.00663 2.08090 A18 2.02436 -0.00002 0.00000 0.01246 0.01275 2.03711 A19 1.64436 -0.00004 0.00000 -0.01592 -0.01590 1.62846 A20 2.09535 0.00001 0.00000 -0.00409 -0.00384 2.09151 A21 2.08744 -0.00002 0.00000 0.01100 0.01039 2.09783 A22 1.71384 -0.00001 0.00000 -0.00148 -0.00153 1.71230 A23 1.72079 0.00004 0.00000 0.02206 0.02206 1.74285 A24 2.02437 0.00001 0.00000 -0.00849 -0.00815 2.01622 A25 1.94463 0.00000 0.00000 -0.00967 -0.00924 1.93540 A26 1.84974 0.00000 0.00000 0.00217 0.00274 1.85248 A27 1.96507 0.00000 0.00000 -0.00261 -0.00418 1.96089 A28 1.85446 0.00000 0.00000 0.00247 0.00225 1.85672 A29 1.94888 0.00000 0.00000 0.00442 0.00502 1.95390 A30 1.89409 0.00000 0.00000 0.00385 0.00405 1.89814 A31 1.96507 -0.00002 0.00000 0.00874 0.00682 1.97189 A32 1.94422 0.00002 0.00000 0.00571 0.00649 1.95071 A33 1.85008 -0.00001 0.00000 0.00850 0.00893 1.85901 A34 1.94911 0.00000 0.00000 -0.01380 -0.01322 1.93589 A35 1.89396 0.00001 0.00000 -0.00530 -0.00486 1.88910 A36 1.85445 0.00000 0.00000 -0.00372 -0.00412 1.85033 A37 2.28804 0.00002 0.00000 -0.00156 -0.00130 2.28674 A38 1.86153 0.00005 0.00000 -0.00199 -0.00262 1.85891 A39 2.13345 -0.00007 0.00000 0.00383 0.00408 2.13753 A40 2.28794 0.00008 0.00000 -0.00980 -0.00934 2.27859 A41 1.86167 0.00003 0.00000 -0.00905 -0.00999 1.85168 A42 2.13340 -0.00011 0.00000 0.01900 0.01945 2.15286 A43 1.92341 -0.00004 0.00000 0.00451 0.00399 1.92740 D1 0.00043 -0.00001 0.00000 -0.04518 -0.04524 -0.04481 D2 2.89466 -0.00001 0.00000 -0.03872 -0.03867 2.85599 D3 -2.89347 -0.00002 0.00000 -0.05151 -0.05156 -2.94503 D4 0.00077 -0.00002 0.00000 -0.04505 -0.04500 -0.04423 D5 0.06506 -0.00001 0.00000 -0.00743 -0.00746 0.05760 D6 2.78160 -0.00001 0.00000 0.00853 0.00862 2.79022 D7 2.95718 0.00000 0.00000 -0.00173 -0.00175 2.95543 D8 -0.60947 0.00000 0.00000 0.01423 0.01434 -0.59513 D9 -1.17702 -0.00003 0.00000 -0.02444 -0.02452 -1.20154 D10 -2.95712 0.00000 0.00000 -0.01223 -0.01245 -2.96957 D11 0.60965 0.00000 0.00000 -0.00602 -0.00625 0.60340 D12 1.71540 -0.00003 0.00000 -0.01767 -0.01764 1.69776 D13 -0.06471 0.00001 0.00000 -0.00546 -0.00556 -0.07027 D14 -2.78112 0.00000 0.00000 0.00076 0.00064 -2.78049 D15 0.00068 0.00000 0.00000 -0.01485 -0.01520 -0.01452 D16 -2.66929 0.00000 0.00000 -0.05162 -0.05170 -2.72099 D17 -1.81516 0.00000 0.00000 -0.09719 -0.09731 -1.91247 D18 1.79807 0.00000 0.00000 -0.13395 -0.13382 1.66425 D19 2.67104 -0.00001 0.00000 -0.05573 -0.05612 2.61492 D20 0.00107 0.00000 0.00000 -0.09249 -0.09262 -0.09155 D21 -1.24196 0.00000 0.00000 0.15679 0.15581 -1.08615 D22 0.87332 0.00001 0.00000 0.14895 0.14835 1.02168 D23 2.93284 0.00002 0.00000 0.14512 0.14492 3.07776 D24 1.00690 0.00001 0.00000 0.17437 0.17468 1.18158 D25 3.12218 0.00001 0.00000 0.16653 0.16722 -2.99378 D26 -1.10148 0.00003 0.00000 0.16270 0.16379 -0.93769 D27 2.94716 -0.00002 0.00000 0.17015 0.16967 3.11683 D28 -1.22074 -0.00002 0.00000 0.16231 0.16221 -1.05853 D29 0.83878 0.00000 0.00000 0.15848 0.15878 0.99756 D30 -0.38368 -0.00001 0.00000 0.05346 0.05326 -0.33042 D31 2.77796 0.00000 0.00000 0.04433 0.04401 2.82197 D32 -3.09222 0.00001 0.00000 0.08854 0.08870 -3.00352 D33 0.06942 0.00001 0.00000 0.07940 0.07944 0.14886 D34 1.25946 0.00000 0.00000 0.09580 0.09593 1.35539 D35 -1.86208 0.00000 0.00000 0.08667 0.08668 -1.77541 D36 3.09028 0.00002 0.00000 0.05604 0.05600 -3.13690 D37 -0.07120 0.00000 0.00000 0.07321 0.07283 0.00163 D38 0.38235 0.00000 0.00000 0.03008 0.02990 0.41225 D39 -2.77913 -0.00002 0.00000 0.04726 0.04673 -2.73240 D40 2.77684 0.00001 0.00000 0.06594 0.06557 2.84241 D41 -1.49649 0.00001 0.00000 0.06526 0.06516 -1.43133 D42 0.57165 0.00000 0.00000 0.06987 0.06949 0.64113 D43 -0.77308 0.00001 0.00000 0.07816 0.07801 -0.69507 D44 1.23678 0.00001 0.00000 0.07748 0.07760 1.31438 D45 -2.97828 0.00001 0.00000 0.08209 0.08194 -2.89634 D46 -0.57491 0.00002 0.00000 0.08673 0.08669 -0.48822 D47 -2.78008 0.00001 0.00000 0.09373 0.09381 -2.68627 D48 1.49328 0.00001 0.00000 0.09046 0.09027 1.58356 D49 1.16808 0.00000 0.00000 0.08405 0.08411 1.25219 D50 -1.03709 -0.00001 0.00000 0.09105 0.09122 -0.94587 D51 -3.04691 -0.00001 0.00000 0.08778 0.08769 -2.95922 D52 2.97513 0.00001 0.00000 0.09191 0.09186 3.06699 D53 0.76996 0.00001 0.00000 0.09890 0.09897 0.86893 D54 -1.23986 0.00001 0.00000 0.09563 0.09544 -1.14442 D55 0.00215 -0.00001 0.00000 -0.10971 -0.10988 -0.10773 D56 2.20469 0.00001 0.00000 -0.10619 -0.10645 2.09825 D57 -2.04013 0.00001 0.00000 -0.12194 -0.12181 -2.16194 D58 -2.20076 -0.00001 0.00000 -0.09818 -0.09819 -2.29895 D59 0.00178 0.00000 0.00000 -0.09466 -0.09475 -0.09297 D60 2.04014 0.00001 0.00000 -0.11041 -0.11012 1.93002 D61 2.04410 -0.00001 0.00000 -0.10611 -0.10639 1.93771 D62 -2.03654 0.00001 0.00000 -0.10259 -0.10295 -2.13949 D63 0.00182 0.00001 0.00000 -0.11834 -0.11832 -0.11650 D64 0.11736 0.00001 0.00000 -0.02190 -0.02190 0.09546 D65 -3.04196 -0.00001 0.00000 -0.00666 -0.00691 -3.04887 D66 -0.11673 -0.00001 0.00000 -0.03277 -0.03240 -0.14913 D67 3.04272 0.00000 0.00000 -0.04055 -0.04044 3.00228 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.428564 0.001800 NO RMS Displacement 0.139772 0.001200 NO Predicted change in Energy=-1.766831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903806 1.110407 1.313472 2 1 0 -1.452113 1.503613 2.203892 3 6 0 -3.299945 1.044951 1.224543 4 1 0 -3.897719 1.349422 2.062121 5 6 0 -3.287709 2.891696 -0.713256 6 1 0 -3.858118 3.396072 0.028205 7 6 0 -1.924395 2.910666 -0.833458 8 1 0 -1.244564 3.441054 -0.211532 9 6 0 -1.158960 0.945949 0.176573 10 1 0 -0.107043 1.160684 0.188591 11 6 0 -3.878598 0.870597 -0.006833 12 1 0 -4.942197 0.976329 -0.117503 13 6 0 -1.647301 -0.003443 -0.895751 14 1 0 -1.144776 0.183458 -1.833684 15 1 0 -1.345537 -0.996745 -0.579442 16 6 0 -3.198739 0.023845 -1.050140 17 1 0 -3.481048 0.316319 -2.048413 18 1 0 -3.570784 -0.986139 -0.917773 19 6 0 -1.591839 2.608633 -2.247854 20 6 0 -3.874938 2.705802 -2.057506 21 8 0 -0.544654 2.517170 -2.799660 22 8 0 -5.005258 2.756469 -2.420547 23 8 0 -2.807163 2.423539 -2.910431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073073 0.000000 3 C 1.400498 2.141023 0.000000 4 H 2.143196 2.454559 1.073114 0.000000 5 C 3.032458 3.715635 2.676879 3.233178 0.000000 6 H 3.270399 3.755513 2.696396 2.885682 1.062792 7 C 2.801904 3.380584 3.099741 3.836127 1.368734 8 H 2.862194 3.103390 3.468171 4.072303 2.174387 9 C 1.369081 2.122959 2.385762 3.349460 3.018161 10 H 2.120435 2.447091 3.358752 4.232607 3.731805 11 C 2.387575 3.343029 1.371687 2.123726 2.221042 12 H 3.361173 4.224641 2.121977 2.445587 2.600170 13 C 2.487392 3.452116 2.885482 3.955203 3.332577 14 H 3.367485 4.259024 3.839228 4.910750 3.630712 15 H 2.887019 3.743007 3.352998 4.358439 4.348553 16 C 2.905879 3.978586 2.495412 3.454258 2.888941 17 H 3.797438 4.858842 3.357967 4.258804 2.907334 18 H 3.486083 4.520224 2.964490 3.800198 3.893528 19 C 3.876215 4.588969 4.173758 5.047630 2.304580 20 C 4.218309 5.047262 3.723021 4.337235 1.478649 21 O 4.554573 5.185202 5.094434 6.020265 3.466655 22 O 5.125566 5.964892 4.373107 4.827084 2.425512 23 O 4.514612 5.370170 4.386496 5.202818 2.297319 6 7 8 9 10 6 H 0.000000 7 C 2.171950 0.000000 8 H 2.624911 1.063143 0.000000 9 C 3.648365 2.337983 2.526559 0.000000 10 H 4.369582 2.722093 2.579562 1.073678 0.000000 11 C 2.525802 2.943485 3.686093 2.726856 3.787739 12 H 2.655488 3.655323 4.444795 3.794771 4.848340 13 C 4.159099 2.927916 3.534814 1.513175 2.214359 14 H 4.598885 3.007643 3.640503 2.150052 2.474158 15 H 5.096974 3.958215 4.454168 2.092948 2.603506 16 C 3.601323 3.163011 4.024845 2.552606 3.519296 17 H 3.733551 3.260356 4.259103 3.277055 4.135342 18 H 4.492350 4.231170 5.050753 3.278331 4.222605 19 C 3.307042 1.484026 2.227135 2.971488 3.199600 20 C 2.197032 2.311900 3.296525 3.932521 4.650739 21 O 4.443910 2.434024 2.835814 3.421121 3.310771 22 O 2.778743 3.469056 4.414887 4.981669 5.774656 23 O 3.268931 2.308764 3.280413 3.798610 4.299929 11 12 13 14 15 11 C 0.000000 12 H 1.074556 0.000000 13 C 2.555935 3.524480 0.000000 14 H 3.359066 4.241972 1.080363 0.000000 15 H 3.198631 4.128241 1.085248 1.733871 0.000000 16 C 1.505884 2.194695 1.559339 2.204128 2.167376 17 H 2.152515 2.509778 2.189408 2.349878 2.905585 18 H 2.090940 2.524379 2.160083 2.844708 2.250845 19 C 3.643104 4.292751 2.941802 2.500574 3.980328 20 C 2.751954 2.809578 3.694867 3.723720 4.721376 21 O 4.650405 5.376480 3.345772 2.596048 4.233011 22 O 3.263724 2.911510 4.606299 4.676335 5.556064 23 O 3.462728 3.801741 3.360723 2.990130 4.389556 16 17 18 19 20 16 C 0.000000 17 H 1.077863 0.000000 18 H 1.084438 1.727077 0.000000 19 C 3.270745 2.977177 4.313666 0.000000 20 C 2.943624 2.421747 3.875813 2.293079 0.000000 21 O 4.040007 3.745734 4.997212 1.187204 3.417186 22 O 3.550882 2.901040 4.280556 3.420981 1.188272 23 O 3.061461 2.374357 4.022400 1.396525 1.395455 21 22 23 21 O 0.000000 22 O 4.483077 0.000000 23 O 2.267153 2.276500 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.396987 0.248655 -0.763976 2 1 0 -3.004989 0.511036 -1.608354 3 6 0 -2.131511 -1.101574 -0.503590 4 1 0 -2.572500 -1.856460 -1.125883 5 6 0 0.456987 -0.728183 -1.074501 6 1 0 0.197223 -1.439568 -1.820142 7 6 0 0.346666 0.631708 -1.183865 8 1 0 -0.001965 1.169160 -2.032318 9 6 0 -1.656312 1.205205 -0.123042 10 1 0 -1.723182 2.231483 -0.431373 11 6 0 -1.103163 -1.423594 0.345133 12 1 0 -0.783008 -2.445536 0.433476 13 6 0 -1.184254 0.949240 1.291646 14 1 0 -0.384836 1.624911 1.559194 15 1 0 -2.021073 1.194030 1.937845 16 6 0 -0.790121 -0.541360 1.524690 17 1 0 0.242302 -0.624313 1.823034 18 1 0 -1.373359 -0.920544 2.356591 19 6 0 1.312814 1.240505 -0.236102 20 6 0 1.574748 -1.036184 -0.156816 21 8 0 1.555236 2.377027 0.006806 22 8 0 2.087070 -2.073053 0.115985 23 8 0 1.964217 0.182188 0.401017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2088860 0.8934734 0.6812638 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8125437283 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.85D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996554 0.055372 0.002520 -0.061712 Ang= 9.52 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602506597 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002428589 0.001298643 -0.003630899 2 1 0.000061867 -0.000309314 0.000127011 3 6 -0.000288060 -0.001647368 -0.001105570 4 1 -0.000023308 0.000907839 -0.000459133 5 6 -0.000155698 0.005595932 0.000185643 6 1 -0.000335956 -0.000289915 0.001064045 7 6 -0.000834717 -0.001253831 0.000159332 8 1 0.001416327 -0.001704394 -0.000505925 9 6 -0.001571740 0.000116700 0.005423741 10 1 -0.000080938 -0.000001578 -0.000338422 11 6 -0.004530279 0.000409967 0.009304688 12 1 0.000010654 0.000749167 0.000436220 13 6 0.001120149 0.000129354 -0.001541371 14 1 -0.001008900 0.000186612 0.000074664 15 1 -0.000204241 -0.000071431 -0.000007625 16 6 0.003758001 -0.004454926 -0.006747624 17 1 0.000254335 -0.000424240 0.000048393 18 1 -0.000344233 0.000012229 0.000736828 19 6 -0.005423424 0.003793982 0.009150878 20 6 0.006242747 -0.000603600 0.002116333 21 8 0.005949793 -0.001622904 -0.005066400 22 8 -0.003268105 -0.001279103 -0.004017849 23 8 -0.003172863 0.000462178 -0.005406958 ------------------------------------------------------------------- Cartesian Forces: Max 0.009304688 RMS 0.002934907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007727944 RMS 0.001471508 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 18 26 28 36 37 42 43 47 48 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09094 0.00184 0.00326 0.01007 0.01039 Eigenvalues --- 0.01528 0.01908 0.02110 0.02524 0.02988 Eigenvalues --- 0.03351 0.03944 0.04171 0.04514 0.04624 Eigenvalues --- 0.04941 0.05102 0.05493 0.05531 0.06333 Eigenvalues --- 0.07187 0.07440 0.08011 0.08730 0.08990 Eigenvalues --- 0.09634 0.10500 0.11228 0.13237 0.13579 Eigenvalues --- 0.14313 0.16290 0.17606 0.19096 0.20895 Eigenvalues --- 0.21856 0.22685 0.23951 0.25755 0.27910 Eigenvalues --- 0.29057 0.30831 0.33122 0.33652 0.35038 Eigenvalues --- 0.37987 0.38141 0.38793 0.39842 0.39931 Eigenvalues --- 0.40096 0.40407 0.40589 0.40706 0.40840 Eigenvalues --- 0.43601 0.47068 0.50987 0.55889 0.64811 Eigenvalues --- 0.70987 0.81066 0.88982 Eigenvectors required to have negative eigenvalues: R8 R7 D42 D8 R2 1 -0.65876 0.18106 0.17603 -0.17469 -0.17253 D19 D38 R3 D9 D6 1 -0.16538 0.15881 0.14480 0.13972 -0.13649 RFO step: Lambda0=9.994010295D-05 Lambda=-1.99836381D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08047196 RMS(Int)= 0.00186632 Iteration 2 RMS(Cart)= 0.00318347 RMS(Int)= 0.00017943 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00017941 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02781 0.00002 0.00000 0.00017 0.00017 2.02798 R2 2.64656 0.00092 0.00000 -0.00517 -0.00510 2.64146 R3 2.58719 -0.00333 0.00000 0.00120 0.00123 2.58842 R4 2.02789 -0.00009 0.00000 0.00000 0.00000 2.02789 R5 2.59211 -0.00158 0.00000 -0.00147 -0.00144 2.59067 R6 2.00839 0.00079 0.00000 0.00116 0.00116 2.00955 R7 2.58653 0.00066 0.00000 0.00959 0.00941 2.59594 R8 4.19716 0.00367 0.00000 0.05326 0.05326 4.25042 R9 2.79424 0.00357 0.00000 0.00663 0.00647 2.80071 R10 2.00905 -0.00024 0.00000 0.00023 0.00023 2.00928 R11 2.80440 -0.00095 0.00000 -0.00442 -0.00438 2.80002 R12 2.02896 -0.00008 0.00000 0.00029 0.00029 2.02924 R13 2.85949 0.00177 0.00000 0.00873 0.00876 2.86825 R14 2.03062 0.00002 0.00000 -0.00093 -0.00093 2.02969 R15 2.84571 0.00760 0.00000 0.02956 0.02948 2.87519 R16 2.04159 -0.00050 0.00000 -0.00218 -0.00218 2.03941 R17 2.05082 0.00001 0.00000 -0.00062 -0.00062 2.05020 R18 2.94672 -0.00014 0.00000 -0.00208 -0.00215 2.94458 R19 2.03687 -0.00023 0.00000 0.00103 0.00103 2.03790 R20 2.04929 0.00020 0.00000 0.00032 0.00032 2.04961 R21 2.24349 0.00773 0.00000 0.00846 0.00846 2.25195 R22 2.63905 0.00204 0.00000 -0.00073 -0.00051 2.63854 R23 2.24551 0.00428 0.00000 0.00588 0.00588 2.25139 R24 2.63703 -0.00110 0.00000 -0.00031 -0.00023 2.63680 A1 2.08224 -0.00035 0.00000 0.00022 0.00029 2.08254 A2 2.09910 -0.00031 0.00000 -0.00215 -0.00206 2.09704 A3 2.07603 0.00074 0.00000 0.00084 0.00066 2.07669 A4 2.08574 0.00013 0.00000 -0.00203 -0.00195 2.08379 A5 2.07543 0.00011 0.00000 0.00086 0.00066 2.07609 A6 2.09641 -0.00037 0.00000 -0.00146 -0.00141 2.09501 A7 2.20096 0.00088 0.00000 0.00455 0.00409 2.20504 A8 1.63802 -0.00105 0.00000 -0.03677 -0.03701 1.60101 A9 2.07232 0.00088 0.00000 0.01608 0.01646 2.08877 A10 1.88129 -0.00176 0.00000 -0.01169 -0.01165 1.86964 A11 1.89386 -0.00146 0.00000 -0.00686 -0.00727 1.88659 A12 1.63994 0.00266 0.00000 0.02940 0.02974 1.66969 A13 2.20491 0.00181 0.00000 0.00665 0.00658 2.21149 A14 1.87977 0.00004 0.00000 0.00381 0.00305 1.88282 A15 2.11271 -0.00187 0.00000 -0.02321 -0.02285 2.08986 A16 2.09405 -0.00010 0.00000 0.00144 0.00148 2.09554 A17 2.08090 0.00102 0.00000 0.00285 0.00270 2.08360 A18 2.03711 -0.00080 0.00000 -0.01024 -0.01024 2.02688 A19 1.62846 -0.00104 0.00000 0.00729 0.00726 1.63571 A20 2.09151 0.00026 0.00000 0.00542 0.00547 2.09698 A21 2.09783 -0.00046 0.00000 -0.00624 -0.00640 2.09143 A22 1.71230 -0.00005 0.00000 0.00250 0.00247 1.71478 A23 1.74285 0.00065 0.00000 -0.01669 -0.01670 1.72615 A24 2.01622 0.00039 0.00000 0.00359 0.00367 2.01989 A25 1.93540 0.00054 0.00000 0.00594 0.00600 1.94139 A26 1.85248 -0.00017 0.00000 -0.00217 -0.00203 1.85045 A27 1.96089 0.00018 0.00000 0.00282 0.00251 1.96340 A28 1.85672 0.00029 0.00000 0.00124 0.00119 1.85791 A29 1.95390 -0.00066 0.00000 -0.00505 -0.00489 1.94901 A30 1.89814 -0.00017 0.00000 -0.00294 -0.00294 1.89519 A31 1.97189 -0.00132 0.00000 -0.00589 -0.00631 1.96557 A32 1.95071 0.00071 0.00000 -0.00497 -0.00476 1.94594 A33 1.85901 -0.00005 0.00000 -0.00687 -0.00679 1.85222 A34 1.93589 0.00019 0.00000 0.00698 0.00708 1.94297 A35 1.88910 0.00066 0.00000 0.00626 0.00634 1.89544 A36 1.85033 -0.00012 0.00000 0.00504 0.00491 1.85524 A37 2.28674 0.00113 0.00000 0.00210 0.00217 2.28890 A38 1.85891 0.00197 0.00000 0.00525 0.00499 1.86390 A39 2.13753 -0.00310 0.00000 -0.00739 -0.00732 2.13021 A40 2.27859 0.00257 0.00000 0.00957 0.00982 2.28841 A41 1.85168 0.00175 0.00000 0.00952 0.00901 1.86069 A42 2.15286 -0.00432 0.00000 -0.01916 -0.01891 2.13395 A43 1.92740 -0.00212 0.00000 -0.00420 -0.00443 1.92297 D1 -0.04481 0.00038 0.00000 0.03151 0.03147 -0.01334 D2 2.85599 -0.00027 0.00000 0.01915 0.01912 2.87511 D3 -2.94503 0.00007 0.00000 0.03678 0.03677 -2.90826 D4 -0.04423 -0.00057 0.00000 0.02442 0.02442 -0.01981 D5 0.05760 -0.00035 0.00000 0.00771 0.00769 0.06529 D6 2.79022 -0.00021 0.00000 -0.01094 -0.01097 2.77925 D7 2.95543 -0.00005 0.00000 0.00273 0.00268 2.95811 D8 -0.59513 0.00009 0.00000 -0.01592 -0.01598 -0.61111 D9 -1.20154 -0.00007 0.00000 0.02138 0.02138 -1.18016 D10 -2.96957 0.00056 0.00000 0.01318 0.01314 -2.95643 D11 0.60340 -0.00004 0.00000 0.00501 0.00497 0.60837 D12 1.69776 -0.00065 0.00000 0.00886 0.00887 1.70663 D13 -0.07027 -0.00002 0.00000 0.00066 0.00063 -0.06964 D14 -2.78049 -0.00062 0.00000 -0.00751 -0.00754 -2.78803 D15 -0.01452 -0.00046 0.00000 -0.00580 -0.00601 -0.02053 D16 -2.72099 0.00017 0.00000 0.03084 0.03081 -2.69017 D17 -1.91247 0.00201 0.00000 0.05217 0.05205 -1.86043 D18 1.66425 0.00264 0.00000 0.08881 0.08887 1.75311 D19 2.61492 0.00030 0.00000 0.02648 0.02615 2.64106 D20 -0.09155 0.00093 0.00000 0.06312 0.06297 -0.02858 D21 -1.08615 -0.00005 0.00000 -0.08584 -0.08626 -1.17241 D22 1.02168 0.00000 0.00000 -0.07847 -0.07880 0.94288 D23 3.07776 0.00056 0.00000 -0.07826 -0.07848 2.99928 D24 1.18158 -0.00020 0.00000 -0.10242 -0.10210 1.07948 D25 -2.99378 -0.00015 0.00000 -0.09505 -0.09464 -3.08841 D26 -0.93769 0.00041 0.00000 -0.09483 -0.09432 -1.03202 D27 3.11683 -0.00112 0.00000 -0.10117 -0.10135 3.01548 D28 -1.05853 -0.00107 0.00000 -0.09380 -0.09388 -1.15242 D29 0.99756 -0.00052 0.00000 -0.09358 -0.09357 0.90398 D30 -0.33042 -0.00011 0.00000 -0.03798 -0.03811 -0.36853 D31 2.82197 -0.00022 0.00000 -0.03108 -0.03129 2.79068 D32 -3.00352 -0.00087 0.00000 -0.06426 -0.06417 -3.06770 D33 0.14886 -0.00098 0.00000 -0.05735 -0.05735 0.09152 D34 1.35539 0.00029 0.00000 -0.06160 -0.06152 1.29387 D35 -1.77541 0.00018 0.00000 -0.05469 -0.05470 -1.83010 D36 -3.13690 0.00036 0.00000 -0.02900 -0.02892 3.11736 D37 0.00163 -0.00024 0.00000 -0.04577 -0.04596 -0.04433 D38 0.41225 -0.00012 0.00000 -0.00312 -0.00331 0.40893 D39 -2.73240 -0.00072 0.00000 -0.01988 -0.02035 -2.75275 D40 2.84241 -0.00053 0.00000 -0.02522 -0.02536 2.81705 D41 -1.43133 -0.00002 0.00000 -0.02200 -0.02209 -1.45342 D42 0.64113 -0.00022 0.00000 -0.02537 -0.02554 0.61559 D43 -0.69507 -0.00025 0.00000 -0.04071 -0.04075 -0.73581 D44 1.31438 0.00026 0.00000 -0.03749 -0.03748 1.27690 D45 -2.89634 0.00005 0.00000 -0.04086 -0.04093 -2.93727 D46 -0.48822 0.00036 0.00000 -0.04331 -0.04333 -0.53155 D47 -2.68627 0.00059 0.00000 -0.04398 -0.04399 -2.73026 D48 1.58356 0.00039 0.00000 -0.04342 -0.04348 1.54008 D49 1.25219 -0.00059 0.00000 -0.04672 -0.04668 1.20551 D50 -0.94587 -0.00037 0.00000 -0.04738 -0.04734 -0.99320 D51 -2.95922 -0.00057 0.00000 -0.04683 -0.04683 -3.00605 D52 3.06699 -0.00019 0.00000 -0.05172 -0.05172 3.01527 D53 0.86893 0.00004 0.00000 -0.05238 -0.05237 0.81656 D54 -1.14442 -0.00016 0.00000 -0.05183 -0.05187 -1.19629 D55 -0.10773 0.00021 0.00000 0.05049 0.05040 -0.05733 D56 2.09825 0.00028 0.00000 0.04483 0.04474 2.14299 D57 -2.16194 0.00063 0.00000 0.05842 0.05844 -2.10350 D58 -2.29895 -0.00013 0.00000 0.04432 0.04428 -2.25468 D59 -0.09297 -0.00007 0.00000 0.03866 0.03861 -0.05436 D60 1.93002 0.00029 0.00000 0.05224 0.05232 1.98234 D61 1.93771 0.00001 0.00000 0.04762 0.04751 1.98522 D62 -2.13949 0.00007 0.00000 0.04195 0.04185 -2.09764 D63 -0.11650 0.00043 0.00000 0.05554 0.05555 -0.06095 D64 0.09546 -0.00045 0.00000 0.00912 0.00912 0.10458 D65 -3.04887 -0.00098 0.00000 -0.00586 -0.00599 -3.05486 D66 -0.14913 0.00096 0.00000 0.02747 0.02772 -0.12141 D67 3.00228 0.00081 0.00000 0.03355 0.03360 3.03588 Item Value Threshold Converged? Maximum Force 0.007728 0.000450 NO RMS Force 0.001472 0.000300 NO Maximum Displacement 0.244846 0.001800 NO RMS Displacement 0.080902 0.001200 NO Predicted change in Energy=-1.123531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.882808 1.112818 1.287057 2 1 0 -1.395019 1.495784 2.162884 3 6 0 -3.278721 1.048196 1.254041 4 1 0 -3.841259 1.370712 2.109087 5 6 0 -3.302989 2.884330 -0.737572 6 1 0 -3.918487 3.380958 -0.026686 7 6 0 -1.930206 2.907159 -0.782623 8 1 0 -1.281500 3.436330 -0.127119 9 6 0 -1.183798 0.968005 0.118047 10 1 0 -0.131561 1.180494 0.090563 11 6 0 -3.906260 0.865314 0.048974 12 1 0 -4.971211 0.981914 -0.027830 13 6 0 -1.702126 0.018721 -0.946824 14 1 0 -1.263088 0.233417 -1.909029 15 1 0 -1.353172 -0.968652 -0.663323 16 6 0 -3.258550 -0.005802 -1.017115 17 1 0 -3.610614 0.249864 -2.003853 18 1 0 -3.597591 -1.018138 -0.825801 19 6 0 -1.516893 2.659221 -2.183751 20 6 0 -3.805053 2.661126 -2.114037 21 8 0 -0.437370 2.613490 -2.686389 22 8 0 -4.913836 2.637010 -2.549250 23 8 0 -2.685088 2.438076 -2.915836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073161 0.000000 3 C 1.397798 2.138847 0.000000 4 H 2.139573 2.450025 1.073112 0.000000 5 C 3.042086 3.739124 2.708967 3.268676 0.000000 6 H 3.318790 3.836142 2.737032 2.934039 1.063407 7 C 2.739614 3.309746 3.069567 3.791409 1.373711 8 H 2.785709 3.003784 3.405831 3.977407 2.182607 9 C 1.369734 2.122387 2.384454 3.344924 2.982508 10 H 2.122038 2.447499 3.357946 4.227586 3.694160 11 C 2.385051 3.342520 1.370926 2.122197 2.249225 12 H 3.359211 4.225215 2.124173 2.448341 2.627905 13 C 2.493976 3.456344 2.896425 3.967664 3.289113 14 H 3.372294 4.265145 3.838184 4.907715 3.544129 15 H 2.901210 3.750020 3.384036 4.398802 4.318885 16 C 2.907436 3.979938 2.503891 3.465181 2.903960 17 H 3.815769 4.880869 3.370662 4.269166 2.939134 18 H 3.456244 4.483678 2.949094 3.792037 3.914566 19 C 3.817298 4.501297 4.185434 5.048900 2.309166 20 C 4.202347 5.045626 3.771276 4.416023 1.482075 21 O 4.486600 5.067722 5.103960 6.010619 3.476063 22 O 5.121283 5.990716 4.434293 4.945103 2.436837 23 O 4.479316 5.324058 4.435317 5.265534 2.307765 6 7 8 9 10 6 H 0.000000 7 C 2.179262 0.000000 8 H 2.639480 1.063263 0.000000 9 C 3.649906 2.264653 2.482394 0.000000 10 H 4.381392 2.641771 2.541366 1.073829 0.000000 11 C 2.516811 2.960655 3.678383 2.725274 3.788063 12 H 2.619855 3.677498 4.432605 3.790247 4.845169 13 C 4.130805 2.902079 3.539618 1.517812 2.211914 14 H 4.527844 2.977035 3.665269 2.157532 2.485092 15 H 5.089721 3.920347 4.438077 2.095201 2.584475 16 C 3.589792 3.210114 4.068058 2.557634 3.523111 17 H 3.715874 3.372891 4.370409 3.302670 4.166109 18 H 4.482589 4.264973 5.068996 3.265273 4.205600 19 C 3.307791 1.481709 2.211118 2.875663 3.046027 20 C 2.210895 2.312627 3.304104 3.836644 4.532888 21 O 4.447606 2.437032 2.817709 3.336110 3.139818 22 O 2.812029 3.477930 4.438412 4.879881 5.653336 23 O 3.279860 2.310948 3.277730 3.690451 4.140103 11 12 13 14 15 11 C 0.000000 12 H 1.074065 0.000000 13 C 2.562527 3.529761 0.000000 14 H 3.349542 4.224847 1.079207 0.000000 15 H 3.223207 4.159179 1.084918 1.733456 0.000000 16 C 1.521485 2.210764 1.558204 2.198774 2.163958 17 H 2.163396 2.508343 2.193871 2.349498 2.894452 18 H 2.099500 2.554173 2.163911 2.861761 2.250836 19 C 3.729911 4.403824 2.921736 2.454468 3.937000 20 C 2.813148 2.920948 3.573093 3.520992 4.614280 21 O 4.750950 5.503243 3.370240 2.636446 4.214644 22 O 3.302254 3.016653 4.442780 4.417590 5.407019 23 O 3.571406 3.960725 3.270551 2.810030 4.295767 16 17 18 19 20 16 C 0.000000 17 H 1.078410 0.000000 18 H 1.084607 1.730840 0.000000 19 C 3.390687 3.197034 4.438051 0.000000 20 C 2.935032 2.421597 3.903790 2.289222 0.000000 21 O 4.195977 4.015228 5.161153 1.191682 3.416305 22 O 3.474459 2.773862 4.250046 3.416622 1.191382 23 O 3.147466 2.544913 4.140812 1.396257 1.395333 21 22 23 21 O 0.000000 22 O 4.478628 0.000000 23 O 2.266198 2.267438 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344627 0.511648 -0.710525 2 1 0 -2.924746 0.931018 -1.510066 3 6 0 -2.240828 -0.877558 -0.595748 4 1 0 -2.752489 -1.503985 -1.300986 5 6 0 0.412477 -0.708535 -1.115269 6 1 0 0.118502 -1.373117 -1.891636 7 6 0 0.354773 0.663448 -1.152879 8 1 0 0.025478 1.263663 -1.966411 9 6 0 -1.484311 1.302804 0.003687 10 1 0 -1.432276 2.356838 -0.194840 11 6 0 -1.265662 -1.405830 0.210116 12 1 0 -1.055720 -2.458840 0.183467 13 6 0 -1.038451 0.859971 1.385303 14 1 0 -0.144546 1.380465 1.693049 15 1 0 -1.823964 1.169034 2.066843 16 6 0 -0.869409 -0.685471 1.490344 17 1 0 0.128944 -0.950604 1.800125 18 1 0 -1.535785 -1.054701 2.262344 19 6 0 1.380273 1.187572 -0.220621 20 6 0 1.501965 -1.098197 -0.189136 21 8 0 1.697641 2.304198 0.048692 22 8 0 1.945455 -2.167348 0.093042 23 8 0 1.976831 0.080791 0.386576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2041413 0.8973181 0.6842723 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8281913414 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998919 -0.031411 -0.002062 0.034201 Ang= -5.33 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603484103 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0019 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 -0.000628769 0.000127262 0.000270104 2 1 0.000043095 -0.000235396 0.000085362 3 6 0.000898253 -0.000044858 0.000061389 4 1 -0.000058387 -0.000044040 -0.000000289 5 6 -0.000089577 -0.000076937 -0.000323793 6 1 -0.000258578 -0.000004658 -0.000277724 7 6 0.000512362 -0.000277530 0.000444570 8 1 -0.000205875 0.000360437 -0.000125186 9 6 -0.000150457 0.000236900 -0.000651853 10 1 0.000062972 -0.000189350 0.000091029 11 6 0.000212202 -0.000350375 -0.001012897 12 1 -0.000008878 0.000195265 0.000259815 13 6 -0.000070811 -0.000132463 0.000231548 14 1 0.000215801 0.000099262 0.000027536 15 1 0.000091458 -0.000015602 -0.000176826 16 6 -0.000427443 0.000633787 0.000405172 17 1 -0.000220542 -0.000149352 -0.000060388 18 1 0.000023418 0.000095473 0.000166802 19 6 0.000667897 -0.000290465 -0.000466820 20 6 -0.000497786 0.000109405 -0.000330341 21 8 -0.000550416 0.000164699 0.000465639 22 8 0.000588529 -0.000179808 0.000459011 23 8 -0.000148468 -0.000031657 0.000458142 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012897 RMS 0.000334634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000792650 RMS 0.000199218 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 18 25 26 28 30 37 38 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10547 0.00094 0.00626 0.01135 0.01232 Eigenvalues --- 0.01779 0.01948 0.02296 0.02519 0.02937 Eigenvalues --- 0.03493 0.03943 0.04236 0.04502 0.04705 Eigenvalues --- 0.04978 0.05111 0.05526 0.05563 0.06318 Eigenvalues --- 0.07191 0.07580 0.08022 0.08770 0.09045 Eigenvalues --- 0.09661 0.10592 0.11296 0.13256 0.13576 Eigenvalues --- 0.14339 0.16409 0.17850 0.19154 0.21287 Eigenvalues --- 0.21829 0.22707 0.24070 0.25846 0.27974 Eigenvalues --- 0.29062 0.30845 0.33123 0.33787 0.35185 Eigenvalues --- 0.37992 0.38147 0.38777 0.39845 0.39932 Eigenvalues --- 0.40099 0.40408 0.40591 0.40706 0.40850 Eigenvalues --- 0.43571 0.47065 0.51205 0.55879 0.64829 Eigenvalues --- 0.70964 0.81094 0.89256 Eigenvectors required to have negative eigenvalues: R8 R7 D8 R2 D42 1 -0.65205 0.18740 -0.18443 -0.17866 0.17546 D19 R3 D49 D9 D16 1 -0.15381 0.14975 -0.14656 0.14062 0.13775 RFO step: Lambda0=3.017791644D-06 Lambda=-3.03502458D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07268693 RMS(Int)= 0.00167620 Iteration 2 RMS(Cart)= 0.00262468 RMS(Int)= 0.00017469 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00017468 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02798 0.00001 0.00000 -0.00012 -0.00012 2.02786 R2 2.64146 -0.00049 0.00000 -0.00015 0.00002 2.64147 R3 2.58842 0.00033 0.00000 -0.00101 -0.00086 2.58756 R4 2.02789 0.00002 0.00000 0.00039 0.00039 2.02828 R5 2.59067 0.00020 0.00000 -0.00195 -0.00194 2.58874 R6 2.00955 -0.00004 0.00000 -0.00039 -0.00039 2.00915 R7 2.59594 0.00015 0.00000 -0.00569 -0.00569 2.59024 R8 4.25042 -0.00030 0.00000 0.01424 0.01424 4.26466 R9 2.80071 -0.00043 0.00000 -0.00383 -0.00380 2.79691 R10 2.00928 -0.00002 0.00000 -0.00014 -0.00014 2.00914 R11 2.80002 -0.00018 0.00000 -0.00429 -0.00431 2.79571 R12 2.02924 0.00002 0.00000 0.00034 0.00034 2.02959 R13 2.86825 -0.00023 0.00000 0.00004 -0.00001 2.86824 R14 2.02969 0.00001 0.00000 -0.00013 -0.00013 2.02956 R15 2.87519 -0.00079 0.00000 -0.01717 -0.01724 2.85795 R16 2.03941 0.00008 0.00000 -0.00043 -0.00043 2.03898 R17 2.05020 0.00000 0.00000 -0.00021 -0.00021 2.04999 R18 2.94458 0.00005 0.00000 0.00215 0.00199 2.94657 R19 2.03790 0.00009 0.00000 0.00137 0.00137 2.03927 R20 2.04961 -0.00007 0.00000 0.00034 0.00034 2.04995 R21 2.25195 -0.00070 0.00000 -0.00365 -0.00365 2.24830 R22 2.63854 0.00012 0.00000 0.00058 0.00057 2.63911 R23 2.25139 -0.00071 0.00000 -0.00320 -0.00320 2.24819 R24 2.63680 -0.00007 0.00000 -0.00089 -0.00087 2.63592 A1 2.08254 0.00005 0.00000 0.00149 0.00162 2.08416 A2 2.09704 0.00003 0.00000 -0.00164 -0.00157 2.09547 A3 2.07669 -0.00006 0.00000 -0.00049 -0.00067 2.07602 A4 2.08379 0.00003 0.00000 -0.00159 -0.00142 2.08237 A5 2.07609 0.00003 0.00000 0.00300 0.00268 2.07877 A6 2.09501 -0.00004 0.00000 -0.00188 -0.00173 2.09328 A7 2.20504 -0.00016 0.00000 0.00653 0.00660 2.21164 A8 1.60101 0.00018 0.00000 -0.02248 -0.02249 1.57852 A9 2.08877 -0.00003 0.00000 -0.00419 -0.00417 2.08461 A10 1.86964 0.00024 0.00000 0.01363 0.01364 1.88328 A11 1.88659 0.00023 0.00000 -0.00052 -0.00064 1.88596 A12 1.66969 -0.00059 0.00000 0.00687 0.00683 1.67652 A13 2.21149 -0.00019 0.00000 -0.00472 -0.00472 2.20677 A14 1.88282 -0.00007 0.00000 0.00413 0.00399 1.88681 A15 2.08986 0.00022 0.00000 0.00638 0.00642 2.09628 A16 2.09554 0.00001 0.00000 0.00062 0.00074 2.09628 A17 2.08360 -0.00002 0.00000 0.00751 0.00698 2.09058 A18 2.02688 -0.00004 0.00000 -0.00176 -0.00151 2.02537 A19 1.63571 0.00018 0.00000 0.01122 0.01128 1.64699 A20 2.09698 0.00002 0.00000 -0.00362 -0.00348 2.09350 A21 2.09143 0.00002 0.00000 -0.00778 -0.00810 2.08333 A22 1.71478 -0.00002 0.00000 -0.00474 -0.00476 1.71001 A23 1.72615 -0.00014 0.00000 0.00081 0.00081 1.72696 A24 2.01989 -0.00005 0.00000 0.00816 0.00831 2.02820 A25 1.94139 -0.00008 0.00000 0.00254 0.00290 1.94430 A26 1.85045 0.00005 0.00000 0.00016 0.00039 1.85085 A27 1.96340 -0.00014 0.00000 0.00178 0.00081 1.96421 A28 1.85791 -0.00010 0.00000 -0.00592 -0.00604 1.85187 A29 1.94901 0.00022 0.00000 0.00326 0.00348 1.95249 A30 1.89519 0.00004 0.00000 -0.00265 -0.00235 1.89285 A31 1.96557 0.00016 0.00000 0.00377 0.00276 1.96833 A32 1.94594 -0.00012 0.00000 -0.00135 -0.00113 1.94482 A33 1.85222 -0.00009 0.00000 -0.00653 -0.00622 1.84600 A34 1.94297 0.00007 0.00000 0.01056 0.01089 1.95386 A35 1.89544 -0.00004 0.00000 -0.00555 -0.00530 1.89014 A36 1.85524 0.00001 0.00000 -0.00238 -0.00253 1.85272 A37 2.28890 -0.00015 0.00000 -0.00103 -0.00098 2.28792 A38 1.86390 -0.00019 0.00000 -0.00444 -0.00456 1.85934 A39 2.13021 0.00033 0.00000 0.00560 0.00564 2.13585 A40 2.28841 -0.00009 0.00000 -0.00175 -0.00174 2.28667 A41 1.86069 -0.00021 0.00000 -0.00060 -0.00064 1.86005 A42 2.13395 0.00030 0.00000 0.00228 0.00229 2.13624 A43 1.92297 0.00022 0.00000 0.00029 0.00020 1.92317 D1 -0.01334 0.00010 0.00000 0.02213 0.02219 0.00885 D2 2.87511 0.00018 0.00000 0.01976 0.01991 2.89502 D3 -2.90826 0.00001 0.00000 0.02527 0.02519 -2.88306 D4 -0.01981 0.00009 0.00000 0.02289 0.02292 0.00311 D5 0.06529 0.00000 0.00000 -0.00453 -0.00444 0.06084 D6 2.77925 -0.00017 0.00000 0.01180 0.01195 2.79120 D7 2.95811 0.00010 0.00000 -0.00724 -0.00701 2.95110 D8 -0.61111 -0.00007 0.00000 0.00909 0.00938 -0.60173 D9 -1.18016 0.00003 0.00000 -0.00319 -0.00327 -1.18343 D10 -2.95643 -0.00006 0.00000 -0.00377 -0.00385 -2.96028 D11 0.60837 -0.00002 0.00000 0.00300 0.00281 0.61118 D12 1.70663 0.00011 0.00000 -0.00553 -0.00551 1.70112 D13 -0.06964 0.00002 0.00000 -0.00611 -0.00609 -0.07573 D14 -2.78803 0.00006 0.00000 0.00066 0.00057 -2.78746 D15 -0.02053 -0.00011 0.00000 0.03883 0.03882 0.01829 D16 -2.69017 -0.00007 0.00000 0.02373 0.02378 -2.66639 D17 -1.86043 -0.00047 0.00000 0.05415 0.05412 -1.80630 D18 1.75311 -0.00044 0.00000 0.03905 0.03909 1.79220 D19 2.64106 0.00000 0.00000 0.04121 0.04118 2.68225 D20 -0.02858 0.00004 0.00000 0.02611 0.02615 -0.00244 D21 -1.17241 -0.00032 0.00000 -0.08670 -0.08682 -1.25923 D22 0.94288 -0.00027 0.00000 -0.08884 -0.08883 0.85405 D23 2.99928 -0.00036 0.00000 -0.08134 -0.08118 2.91810 D24 1.07948 -0.00035 0.00000 -0.08515 -0.08532 0.99416 D25 -3.08841 -0.00029 0.00000 -0.08729 -0.08732 3.10745 D26 -1.03202 -0.00038 0.00000 -0.07979 -0.07968 -1.11169 D27 3.01548 -0.00026 0.00000 -0.08013 -0.08026 2.93522 D28 -1.15242 -0.00020 0.00000 -0.08227 -0.08227 -1.23468 D29 0.90398 -0.00030 0.00000 -0.07477 -0.07462 0.82936 D30 -0.36853 -0.00006 0.00000 -0.01176 -0.01176 -0.38030 D31 2.79068 0.00006 0.00000 -0.00702 -0.00701 2.78367 D32 -3.06770 -0.00011 0.00000 -0.01733 -0.01732 -3.08501 D33 0.09152 0.00000 0.00000 -0.01259 -0.01256 0.07896 D34 1.29387 -0.00019 0.00000 -0.03451 -0.03450 1.25936 D35 -1.83010 -0.00008 0.00000 -0.02977 -0.02975 -1.85986 D36 3.11736 -0.00011 0.00000 -0.03780 -0.03779 3.07957 D37 -0.04433 -0.00008 0.00000 -0.03052 -0.03051 -0.07483 D38 0.40893 0.00005 0.00000 -0.04817 -0.04820 0.36074 D39 -2.75275 0.00008 0.00000 -0.04089 -0.04092 -2.79367 D40 2.81705 0.00013 0.00000 -0.05763 -0.05768 2.75937 D41 -1.45342 0.00001 0.00000 -0.06328 -0.06315 -1.51657 D42 0.61559 0.00001 0.00000 -0.06541 -0.06531 0.55028 D43 -0.73581 -0.00002 0.00000 -0.04148 -0.04150 -0.77731 D44 1.27690 -0.00014 0.00000 -0.04712 -0.04697 1.22993 D45 -2.93727 -0.00014 0.00000 -0.04926 -0.04913 -2.98641 D46 -0.53155 -0.00003 0.00000 -0.05935 -0.05931 -0.59086 D47 -2.73026 -0.00016 0.00000 -0.07539 -0.07525 -2.80551 D48 1.54008 -0.00006 0.00000 -0.06814 -0.06816 1.47191 D49 1.20551 0.00009 0.00000 -0.04759 -0.04761 1.15790 D50 -0.99320 -0.00003 0.00000 -0.06364 -0.06356 -1.05676 D51 -3.00605 0.00007 0.00000 -0.05638 -0.05646 -3.06252 D52 3.01527 -0.00002 0.00000 -0.05031 -0.05032 2.96495 D53 0.81656 -0.00014 0.00000 -0.06635 -0.06626 0.75030 D54 -1.19629 -0.00004 0.00000 -0.05910 -0.05917 -1.25546 D55 -0.05733 0.00003 0.00000 0.08423 0.08428 0.02695 D56 2.14299 0.00005 0.00000 0.09383 0.09380 2.23679 D57 -2.10350 0.00007 0.00000 0.09362 0.09372 -2.00978 D58 -2.25468 0.00007 0.00000 0.07681 0.07693 -2.17775 D59 -0.05436 0.00009 0.00000 0.08641 0.08645 0.03209 D60 1.98234 0.00011 0.00000 0.08620 0.08637 2.06871 D61 1.98522 0.00003 0.00000 0.08379 0.08375 2.06897 D62 -2.09764 0.00005 0.00000 0.09339 0.09327 -2.00438 D63 -0.06095 0.00008 0.00000 0.09318 0.09319 0.03224 D64 0.10458 0.00009 0.00000 0.02270 0.02265 0.12723 D65 -3.05486 0.00012 0.00000 0.02909 0.02907 -3.02580 D66 -0.12141 -0.00006 0.00000 -0.00728 -0.00729 -0.12870 D67 3.03588 0.00004 0.00000 -0.00302 -0.00300 3.03289 Item Value Threshold Converged? Maximum Force 0.000793 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.224957 0.001800 NO RMS Displacement 0.072688 0.001200 NO Predicted change in Energy=-1.814336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.862287 1.094325 1.268737 2 1 0 -1.347116 1.458553 2.136764 3 6 0 -3.259600 1.057380 1.264883 4 1 0 -3.796719 1.401876 2.127924 5 6 0 -3.309351 2.878691 -0.765052 6 1 0 -3.974469 3.370875 -0.097395 7 6 0 -1.940187 2.942401 -0.753057 8 1 0 -1.339190 3.482926 -0.062401 9 6 0 -1.192259 0.951134 0.083208 10 1 0 -0.137904 1.149389 0.032898 11 6 0 -3.918081 0.875545 0.077464 12 1 0 -4.982439 1.010481 0.028474 13 6 0 -1.750761 0.037980 -0.992878 14 1 0 -1.366708 0.297040 -1.967347 15 1 0 -1.369004 -0.953290 -0.772765 16 6 0 -3.308917 -0.018917 -0.978990 17 1 0 -3.728470 0.179410 -1.953246 18 1 0 -3.610551 -1.028303 -0.720296 19 6 0 -1.456831 2.706158 -2.131193 20 6 0 -3.743649 2.602939 -2.152830 21 8 0 -0.358858 2.726370 -2.588962 22 8 0 -4.830834 2.517968 -2.628407 23 8 0 -2.583015 2.409417 -2.901923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073095 0.000000 3 C 1.397806 2.139792 0.000000 4 H 2.138882 2.450274 1.073319 0.000000 5 C 3.068265 3.779907 2.727689 3.284482 0.000000 6 H 3.392684 3.943530 2.778327 2.976676 1.063198 7 C 2.740274 3.302212 3.060431 3.757656 1.370698 8 H 2.784057 2.989060 3.366442 3.894579 2.177235 9 C 1.369277 2.120978 2.383599 3.341743 2.986151 10 H 2.122222 2.446227 3.357266 4.223720 3.699363 11 C 2.386060 3.345216 1.369900 2.120410 2.256763 12 H 3.358665 4.226254 2.121104 2.442705 2.630421 13 C 2.498641 3.460580 2.900562 3.973105 3.248192 14 H 3.369496 4.265352 3.822103 4.888442 3.447361 15 H 2.933221 3.779262 3.430620 4.455850 4.295240 16 C 2.895569 3.967304 2.489139 3.451016 2.905495 17 H 3.834173 4.902574 3.368535 4.260872 2.978857 18 H 3.393852 4.412526 2.900720 3.748705 3.918843 19 C 3.784431 4.447922 4.183513 5.031531 2.308233 20 C 4.185996 5.045157 3.782039 4.446372 1.480062 21 O 4.450361 4.991643 5.104112 5.985164 3.472069 22 O 5.101643 5.997125 4.445200 4.993770 2.432514 23 O 4.432078 5.274462 4.432611 5.271392 2.305212 6 7 8 9 10 6 H 0.000000 7 C 2.179859 0.000000 8 H 2.637892 1.063189 0.000000 9 C 3.691673 2.285580 2.540228 0.000000 10 H 4.435223 2.660985 2.626321 1.074011 0.000000 11 C 2.502085 2.978879 3.669969 2.726876 3.790345 12 H 2.569689 3.687600 4.403919 3.791039 4.846527 13 C 4.105479 2.920455 3.592051 1.517807 2.211053 14 H 4.443602 2.966700 3.712067 2.159409 2.497487 15 H 5.093424 3.937390 4.492829 2.095414 2.566312 16 C 3.565229 3.270148 4.121027 2.559200 3.527631 17 H 3.700020 3.503217 4.494126 3.342913 4.216372 18 H 4.457937 4.307862 5.093436 3.226752 4.167604 19 C 3.304040 1.479426 2.212940 2.837900 2.974288 20 C 2.206312 2.308045 3.305403 3.773316 4.460001 21 O 4.438010 2.432657 2.813705 3.314591 3.067546 22 O 2.804787 3.471731 4.439269 4.800734 5.565891 23 O 3.275045 2.305411 3.280610 3.601638 4.022364 11 12 13 14 15 11 C 0.000000 12 H 1.073995 0.000000 13 C 2.558207 3.525998 0.000000 14 H 3.320456 4.191159 1.078981 0.000000 15 H 3.250433 4.189903 1.084805 1.729265 0.000000 16 C 1.512361 2.208012 1.559257 2.202012 2.163063 17 H 2.155073 2.488038 2.203098 2.364732 2.871171 18 H 2.087015 2.568925 2.161036 2.889032 2.243415 19 C 3.779823 4.468712 2.915704 2.416364 3.904433 20 C 2.826399 2.971297 3.449074 3.316839 4.493360 21 O 4.816996 5.583256 3.422327 2.702556 4.225975 22 O 3.294300 3.058516 4.279270 4.167696 5.241880 23 O 3.607203 4.037509 3.156076 2.610550 4.161122 16 17 18 19 20 16 C 0.000000 17 H 1.079136 0.000000 18 H 1.084788 1.729925 0.000000 19 C 3.490534 3.402421 4.536005 0.000000 20 C 2.905344 2.431781 3.905866 2.289249 0.000000 21 O 4.339523 4.271466 5.306881 1.189750 3.415005 22 O 3.387122 2.672060 4.207851 3.415631 1.189691 23 O 3.181417 2.680483 4.199196 1.396556 1.394870 21 22 23 21 O 0.000000 22 O 4.477003 0.000000 23 O 2.268320 2.266999 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.288844 0.735752 -0.639831 2 1 0 -2.836777 1.282716 -1.382888 3 6 0 -2.299562 -0.661704 -0.669208 4 1 0 -2.849531 -1.166856 -1.440162 5 6 0 0.385514 -0.679400 -1.149145 6 1 0 0.079922 -1.310450 -1.948382 7 6 0 0.403522 0.691179 -1.148041 8 1 0 0.098891 1.327369 -1.943549 9 6 0 -1.359240 1.375219 0.135952 10 1 0 -1.216162 2.435456 0.041480 11 6 0 -1.383508 -1.350989 0.080696 12 1 0 -1.266613 -2.409830 -0.055894 13 6 0 -0.923479 0.758644 1.452646 14 1 0 0.039765 1.132909 1.762949 15 1 0 -1.634281 1.104595 2.195533 16 6 0 -0.959157 -0.799935 1.423642 17 1 0 -0.024944 -1.230898 1.749296 18 1 0 -1.709620 -1.136623 2.130899 19 6 0 1.448546 1.136501 -0.200246 20 6 0 1.421513 -1.152586 -0.203955 21 8 0 1.843985 2.224858 0.072907 22 8 0 1.785231 -2.251759 0.069709 23 8 0 1.951724 -0.016159 0.406843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2014930 0.9032268 0.6883498 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7673393758 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999097 -0.028273 0.000467 0.031715 Ang= -4.87 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603494917 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0019 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 0.001727186 0.000330177 -0.001523461 2 1 -0.000053528 0.000041925 0.000010537 3 6 -0.002423590 0.000970089 -0.000390697 4 1 0.000126508 -0.000356960 0.000180480 5 6 -0.000322651 0.002051011 0.000251143 6 1 0.000219614 -0.000136040 0.000649801 7 6 -0.000900969 0.000241011 0.000378563 8 1 0.000658508 -0.000848997 0.000143404 9 6 0.000249636 -0.000424664 0.001902679 10 1 -0.000075378 0.000116804 -0.000043216 11 6 -0.000402358 0.000398356 0.004369819 12 1 0.000036215 0.000020847 -0.000251881 13 6 0.000209271 0.000330042 -0.000488065 14 1 -0.000503455 -0.000056305 -0.000069640 15 1 -0.000027820 0.000049751 0.000201443 16 6 0.000478281 -0.002352832 -0.002230036 17 1 0.000622303 0.000130755 -0.000266478 18 1 -0.000076205 -0.000263450 -0.000286835 19 6 -0.002257227 0.000892124 0.001201888 20 6 0.002602650 -0.000788065 0.000718674 21 8 0.002175126 -0.000566490 -0.001499764 22 8 -0.002426315 -0.000183732 -0.001530899 23 8 0.000364198 0.000404643 -0.001427461 ------------------------------------------------------------------- Cartesian Forces: Max 0.004369819 RMS 0.001130543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003384545 RMS 0.000606200 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 24 25 30 31 32 37 38 40 43 44 45 46 48 49 50 51 52 53 54 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10809 0.00160 0.00550 0.00938 0.01212 Eigenvalues --- 0.01710 0.01958 0.02139 0.02448 0.02906 Eigenvalues --- 0.03436 0.03938 0.04172 0.04509 0.04698 Eigenvalues --- 0.04955 0.05212 0.05494 0.05541 0.06279 Eigenvalues --- 0.07208 0.07619 0.08027 0.08734 0.09031 Eigenvalues --- 0.09685 0.10528 0.11215 0.13201 0.13576 Eigenvalues --- 0.14352 0.16462 0.17723 0.19205 0.21337 Eigenvalues --- 0.22014 0.22763 0.24365 0.25766 0.28008 Eigenvalues --- 0.29032 0.30841 0.33170 0.33836 0.35275 Eigenvalues --- 0.37992 0.38151 0.38781 0.39846 0.39932 Eigenvalues --- 0.40098 0.40408 0.40590 0.40707 0.40857 Eigenvalues --- 0.43535 0.47078 0.51294 0.55881 0.64746 Eigenvalues --- 0.70868 0.81085 0.89578 Eigenvectors required to have negative eigenvalues: R8 R7 D8 D42 R2 1 0.64727 -0.18660 0.18536 -0.17723 0.17459 D19 D49 R3 D16 D9 1 0.15928 0.15005 -0.14877 -0.14194 -0.13995 RFO step: Lambda0=2.972246992D-05 Lambda=-2.33051602D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01767124 RMS(Int)= 0.00013002 Iteration 2 RMS(Cart)= 0.00016643 RMS(Int)= 0.00002255 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02786 0.00000 0.00000 0.00010 0.00010 2.02796 R2 2.64147 0.00145 0.00000 -0.00067 -0.00066 2.64081 R3 2.58756 -0.00111 0.00000 0.00144 0.00146 2.58902 R4 2.02828 -0.00003 0.00000 -0.00033 -0.00033 2.02795 R5 2.58874 -0.00078 0.00000 0.00042 0.00042 2.58915 R6 2.00915 0.00021 0.00000 0.00027 0.00027 2.00943 R7 2.59024 0.00021 0.00000 0.00494 0.00495 2.59519 R8 4.26466 0.00139 0.00000 0.00450 0.00450 4.26917 R9 2.79691 0.00162 0.00000 0.00335 0.00334 2.80025 R10 2.00914 0.00003 0.00000 0.00019 0.00019 2.00933 R11 2.79571 0.00096 0.00000 0.00454 0.00455 2.80026 R12 2.02959 -0.00005 0.00000 -0.00006 -0.00006 2.02952 R13 2.86824 0.00068 0.00000 0.00189 0.00188 2.87012 R14 2.02956 -0.00002 0.00000 -0.00001 -0.00001 2.02955 R15 2.85795 0.00338 0.00000 0.01382 0.01382 2.87177 R16 2.03898 -0.00013 0.00000 -0.00006 -0.00006 2.03892 R17 2.04999 -0.00001 0.00000 -0.00005 -0.00005 2.04994 R18 2.94657 0.00009 0.00000 -0.00091 -0.00092 2.94565 R19 2.03927 0.00002 0.00000 -0.00033 -0.00033 2.03894 R20 2.04995 0.00020 0.00000 -0.00004 -0.00004 2.04991 R21 2.24830 0.00257 0.00000 0.00274 0.00274 2.25105 R22 2.63911 -0.00010 0.00000 -0.00163 -0.00162 2.63749 R23 2.24819 0.00284 0.00000 0.00298 0.00298 2.25117 R24 2.63592 0.00022 0.00000 0.00103 0.00102 2.63695 A1 2.08416 -0.00026 0.00000 -0.00052 -0.00051 2.08365 A2 2.09547 -0.00011 0.00000 0.00025 0.00025 2.09572 A3 2.07602 0.00040 0.00000 0.00081 0.00080 2.07683 A4 2.08237 -0.00001 0.00000 0.00105 0.00106 2.08343 A5 2.07877 -0.00028 0.00000 -0.00234 -0.00237 2.07639 A6 2.09328 0.00031 0.00000 0.00279 0.00280 2.09608 A7 2.21164 0.00035 0.00000 -0.00243 -0.00244 2.20919 A8 1.57852 -0.00042 0.00000 0.00074 0.00070 1.57922 A9 2.08461 0.00031 0.00000 0.00531 0.00530 2.08990 A10 1.88328 -0.00064 0.00000 -0.00901 -0.00901 1.87427 A11 1.88596 -0.00057 0.00000 -0.00100 -0.00099 1.88497 A12 1.67652 0.00104 0.00000 0.00561 0.00561 1.68214 A13 2.20677 0.00071 0.00000 0.00375 0.00371 2.21048 A14 1.88681 -0.00003 0.00000 -0.00190 -0.00191 1.88490 A15 2.09628 -0.00060 0.00000 -0.00706 -0.00707 2.08921 A16 2.09628 -0.00003 0.00000 -0.00078 -0.00079 2.09548 A17 2.09058 0.00021 0.00000 -0.00300 -0.00308 2.08750 A18 2.02537 -0.00009 0.00000 -0.00091 -0.00090 2.02447 A19 1.64699 -0.00017 0.00000 -0.00232 -0.00231 1.64469 A20 2.09350 -0.00011 0.00000 0.00193 0.00194 2.09544 A21 2.08333 0.00015 0.00000 0.00406 0.00403 2.08736 A22 1.71001 -0.00005 0.00000 0.00413 0.00411 1.71412 A23 1.72696 0.00005 0.00000 -0.00539 -0.00539 1.72158 A24 2.02820 0.00003 0.00000 -0.00443 -0.00441 2.02379 A25 1.94430 0.00012 0.00000 0.00003 0.00008 1.94438 A26 1.85085 -0.00019 0.00000 -0.00113 -0.00112 1.84973 A27 1.96421 0.00045 0.00000 0.00086 0.00076 1.96497 A28 1.85187 0.00019 0.00000 0.00274 0.00273 1.85460 A29 1.95249 -0.00043 0.00000 -0.00346 -0.00345 1.94904 A30 1.89285 -0.00015 0.00000 0.00128 0.00133 1.89417 A31 1.96833 -0.00077 0.00000 -0.00366 -0.00376 1.96457 A32 1.94482 0.00062 0.00000 0.00024 0.00023 1.94504 A33 1.84600 0.00031 0.00000 0.00402 0.00406 1.85006 A34 1.95386 -0.00018 0.00000 -0.00547 -0.00545 1.94841 A35 1.89014 0.00018 0.00000 0.00400 0.00403 1.89416 A36 1.85272 -0.00010 0.00000 0.00200 0.00199 1.85471 A37 2.28792 0.00047 0.00000 0.00061 0.00061 2.28853 A38 1.85934 0.00057 0.00000 0.00242 0.00241 1.86175 A39 2.13585 -0.00105 0.00000 -0.00312 -0.00313 2.13272 A40 2.28667 0.00021 0.00000 0.00106 0.00107 2.28775 A41 1.86005 0.00053 0.00000 0.00178 0.00176 1.86181 A42 2.13624 -0.00074 0.00000 -0.00279 -0.00278 2.13346 A43 1.92317 -0.00045 0.00000 0.00012 0.00010 1.92327 D1 0.00885 -0.00015 0.00000 -0.00866 -0.00865 0.00020 D2 2.89502 -0.00001 0.00000 -0.00170 -0.00168 2.89334 D3 -2.88306 -0.00023 0.00000 -0.01112 -0.01113 -2.89419 D4 0.00311 -0.00009 0.00000 -0.00417 -0.00416 -0.00105 D5 0.06084 -0.00018 0.00000 0.00234 0.00236 0.06320 D6 2.79120 0.00006 0.00000 -0.01081 -0.01079 2.78042 D7 2.95110 -0.00012 0.00000 0.00470 0.00475 2.95585 D8 -0.60173 0.00012 0.00000 -0.00845 -0.00839 -0.61012 D9 -1.18343 -0.00007 0.00000 0.00664 0.00663 -1.17680 D10 -2.96028 0.00012 0.00000 0.00283 0.00282 -2.95746 D11 0.61118 -0.00008 0.00000 -0.00018 -0.00021 0.61097 D12 1.70112 0.00003 0.00000 0.01338 0.01338 1.71450 D13 -0.07573 0.00022 0.00000 0.00957 0.00958 -0.06616 D14 -2.78746 0.00002 0.00000 0.00656 0.00654 -2.78092 D15 0.01829 -0.00001 0.00000 -0.01833 -0.01833 -0.00004 D16 -2.66639 0.00000 0.00000 -0.00420 -0.00418 -2.67057 D17 -1.80630 0.00091 0.00000 -0.01035 -0.01037 -1.81667 D18 1.79220 0.00093 0.00000 0.00377 0.00378 1.79598 D19 2.68225 0.00023 0.00000 -0.01260 -0.01263 2.66962 D20 -0.00244 0.00025 0.00000 0.00152 0.00152 -0.00091 D21 -1.25923 0.00050 0.00000 0.02095 0.02094 -1.23829 D22 0.85405 0.00034 0.00000 0.02315 0.02315 0.87721 D23 2.91810 0.00037 0.00000 0.01828 0.01828 2.93638 D24 0.99416 0.00052 0.00000 0.01617 0.01617 1.01034 D25 3.10745 0.00036 0.00000 0.01837 0.01839 3.12583 D26 -1.11169 0.00039 0.00000 0.01350 0.01352 -1.09818 D27 2.93522 0.00016 0.00000 0.01512 0.01510 2.95032 D28 -1.23468 0.00000 0.00000 0.01732 0.01731 -1.21737 D29 0.82936 0.00003 0.00000 0.01245 0.01244 0.84180 D30 -0.38030 0.00014 0.00000 -0.00144 -0.00145 -0.38174 D31 2.78367 -0.00013 0.00000 -0.00416 -0.00416 2.77951 D32 -3.08501 -0.00012 0.00000 -0.00437 -0.00436 -3.08937 D33 0.07896 -0.00039 0.00000 -0.00708 -0.00708 0.07188 D34 1.25936 0.00030 0.00000 0.00340 0.00341 1.26277 D35 -1.85986 0.00003 0.00000 0.00068 0.00069 -1.85917 D36 3.07957 0.00033 0.00000 0.01229 0.01231 3.09188 D37 -0.07483 -0.00002 0.00000 0.00447 0.00448 -0.07035 D38 0.36074 -0.00005 0.00000 0.02212 0.02209 0.38283 D39 -2.79367 -0.00041 0.00000 0.01431 0.01426 -2.77940 D40 2.75937 -0.00036 0.00000 0.02049 0.02050 2.77987 D41 -1.51657 -0.00018 0.00000 0.02311 0.02314 -1.49343 D42 0.55028 -0.00023 0.00000 0.02443 0.02447 0.57475 D43 -0.77731 -0.00012 0.00000 0.00791 0.00792 -0.76939 D44 1.22993 0.00006 0.00000 0.01054 0.01056 1.24049 D45 -2.98641 0.00001 0.00000 0.01186 0.01189 -2.97451 D46 -0.59086 0.00009 0.00000 0.01728 0.01728 -0.57358 D47 -2.80551 0.00044 0.00000 0.02742 0.02744 -2.77808 D48 1.47191 0.00009 0.00000 0.02266 0.02266 1.49458 D49 1.15790 -0.00004 0.00000 0.01237 0.01236 1.17026 D50 -1.05676 0.00031 0.00000 0.02251 0.02252 -1.03424 D51 -3.06252 -0.00005 0.00000 0.01776 0.01774 -3.04478 D52 2.96495 -0.00006 0.00000 0.01294 0.01294 2.97790 D53 0.75030 0.00029 0.00000 0.02308 0.02310 0.77340 D54 -1.25546 -0.00007 0.00000 0.01833 0.01833 -1.23714 D55 0.02695 0.00001 0.00000 -0.02799 -0.02797 -0.00102 D56 2.23679 0.00008 0.00000 -0.03513 -0.03512 2.20167 D57 -2.00978 -0.00004 0.00000 -0.03335 -0.03334 -2.04312 D58 -2.17775 -0.00016 0.00000 -0.02591 -0.02589 -2.20364 D59 0.03209 -0.00009 0.00000 -0.03306 -0.03305 -0.00095 D60 2.06871 -0.00021 0.00000 -0.03128 -0.03126 2.03745 D61 2.06897 -0.00006 0.00000 -0.02806 -0.02805 2.04092 D62 -2.00438 0.00001 0.00000 -0.03520 -0.03520 -2.03958 D63 0.03224 -0.00010 0.00000 -0.03342 -0.03342 -0.00118 D64 0.12723 -0.00026 0.00000 -0.00911 -0.00912 0.11811 D65 -3.02580 -0.00057 0.00000 -0.01606 -0.01606 -3.04186 D66 -0.12870 0.00041 0.00000 0.01004 0.01005 -0.11865 D67 3.03289 0.00015 0.00000 0.00756 0.00757 3.04046 Item Value Threshold Converged? Maximum Force 0.003385 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.060490 0.001800 NO RMS Displacement 0.017688 0.001200 NO Predicted change in Energy=-1.040590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867299 1.104278 1.271915 2 1 0 -1.355861 1.472358 2.140590 3 6 0 -3.263897 1.055428 1.267783 4 1 0 -3.804728 1.386918 2.133381 5 6 0 -3.309342 2.878303 -0.760282 6 1 0 -3.961970 3.370285 -0.080041 7 6 0 -1.936842 2.925487 -0.756887 8 1 0 -1.321830 3.460561 -0.074215 9 6 0 -1.194426 0.964749 0.086670 10 1 0 -0.140935 1.167986 0.038937 11 6 0 -3.917916 0.870689 0.078092 12 1 0 -4.982924 0.998388 0.024182 13 6 0 -1.742052 0.034863 -0.982057 14 1 0 -1.348097 0.279403 -1.956290 15 1 0 -1.364084 -0.952894 -0.740755 16 6 0 -3.299889 -0.018701 -0.987947 17 1 0 -3.701750 0.199464 -1.965223 18 1 0 -3.610900 -1.030423 -0.750436 19 6 0 -1.467425 2.696014 -2.143544 20 6 0 -3.755181 2.618639 -2.149391 21 8 0 -0.371200 2.696040 -2.609647 22 8 0 -4.846949 2.546272 -2.620476 23 8 0 -2.601708 2.426241 -2.910744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073148 0.000000 3 C 1.397458 2.139211 0.000000 4 H 2.139074 2.450368 1.073147 0.000000 5 C 3.058836 3.769327 2.727267 3.292859 0.000000 6 H 3.369009 3.914733 2.768122 2.976190 1.063343 7 C 2.727211 3.293098 3.059001 3.769595 1.373315 8 H 2.767972 2.976486 3.370051 3.916409 2.181723 9 C 1.370049 2.121866 2.384525 3.343790 2.975212 10 H 2.122410 2.446555 3.357919 4.225873 3.688189 11 C 2.384284 3.343655 1.370122 2.122149 2.259147 12 H 3.357852 4.226040 2.122464 2.447003 2.636349 13 C 2.497944 3.459257 2.901610 3.973492 3.254341 14 H 3.372135 4.267039 3.829771 4.897656 3.468602 15 H 2.921648 3.766174 3.417144 4.437581 4.296799 16 C 2.901788 3.973694 2.498673 3.460248 2.905951 17 H 3.829225 4.897056 3.372939 4.268396 2.963451 18 H 3.418625 4.439273 2.923079 3.767958 3.920353 19 C 3.789312 4.456858 4.189986 5.046663 2.310693 20 C 4.190791 5.047240 3.789732 4.456650 1.481831 21 O 4.454048 5.003170 5.108206 5.999936 3.476500 22 O 5.109635 6.000728 4.455023 5.002947 2.436145 23 O 4.447649 5.289424 4.447214 5.288729 2.308591 6 7 8 9 10 6 H 0.000000 7 C 2.181080 0.000000 8 H 2.641690 1.063290 0.000000 9 C 3.670653 2.259926 2.504235 0.000000 10 H 4.411869 2.635798 2.581321 1.073977 0.000000 11 C 2.504981 2.973894 3.670190 2.725127 3.788866 12 H 2.584396 3.688143 4.413115 3.789162 4.844981 13 C 4.106910 2.905917 3.568778 1.518802 2.211328 14 H 4.461636 2.964279 3.696304 2.160323 2.495546 15 H 5.086790 3.920479 4.463704 2.095417 2.569464 16 C 3.570416 3.252619 4.105227 2.560263 3.527280 17 H 3.698071 3.464993 4.458103 3.329054 4.199297 18 H 4.465301 4.295548 5.085868 3.243579 4.182914 19 C 3.306878 1.481832 2.210849 2.836488 2.976184 20 C 2.211322 2.310754 3.307021 3.780580 4.467209 21 O 4.443776 2.436514 2.813647 3.308353 3.066427 22 O 2.813537 3.476420 4.443629 4.813603 5.578416 23 O 3.279392 2.308765 3.279300 3.619516 4.042182 11 12 13 14 15 11 C 0.000000 12 H 1.073990 0.000000 13 C 2.560646 3.527626 0.000000 14 H 3.330511 4.201330 1.078949 0.000000 15 H 3.243150 4.181941 1.084781 1.730993 0.000000 16 C 1.519675 2.211670 1.558769 2.199101 2.163599 17 H 2.161575 2.497482 2.198665 2.355027 2.879572 18 H 2.096412 2.568766 2.163579 2.879236 2.248174 19 C 3.777881 4.465389 2.916539 2.426791 3.910630 20 C 2.836106 2.976068 3.477249 3.362048 4.522991 21 O 4.809890 5.575578 3.407367 2.687255 4.218211 22 O 3.309524 3.067351 4.316478 4.221588 5.282789 23 O 3.617360 4.040142 3.190225 2.662976 4.202276 16 17 18 19 20 16 C 0.000000 17 H 1.078961 0.000000 18 H 1.084767 1.731064 0.000000 19 C 3.473184 3.355110 4.519022 0.000000 20 C 2.917500 2.426763 3.910696 2.289071 0.000000 21 O 4.310099 4.211975 5.276253 1.191202 3.416014 22 O 3.411398 2.692275 4.221091 3.416295 1.191266 23 O 3.187844 2.657562 4.199277 1.395697 1.395412 21 22 23 21 O 0.000000 22 O 4.478267 0.000000 23 O 2.266852 2.267107 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299362 0.693691 -0.655800 2 1 0 -2.854767 1.217881 -1.409721 3 6 0 -2.296920 -0.703763 -0.653206 4 1 0 -2.850404 -1.232479 -1.405376 5 6 0 0.386302 -0.687673 -1.141103 6 1 0 0.076742 -1.322708 -1.935836 7 6 0 0.384039 0.685640 -1.142602 8 1 0 0.072729 1.318978 -1.937935 9 6 0 -1.375422 1.360795 0.104686 10 1 0 -1.246714 2.420613 -0.012140 11 6 0 -1.369588 -1.364322 0.108994 12 1 0 -1.238006 -2.424351 -0.002723 13 6 0 -0.943732 0.781072 1.440472 14 1 0 0.006915 1.182699 1.755269 15 1 0 -1.673824 1.125063 2.165307 16 6 0 -0.939432 -0.777688 1.443250 17 1 0 0.013959 -1.172315 1.758643 18 1 0 -1.666757 -1.123094 2.170169 19 6 0 1.435834 1.146223 -0.205897 20 6 0 1.440437 -1.142843 -0.204383 21 8 0 1.813354 2.241573 0.070958 22 8 0 1.822682 -2.236684 0.072231 23 8 0 1.967364 0.002976 0.392795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023262 0.9006173 0.6864403 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2422451609 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.005681 -0.000958 -0.006079 Ang= 0.96 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603590099 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0019 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 -0.000071326 -0.000054340 0.000160703 2 1 -0.000012737 0.000012402 0.000007889 3 6 0.000188062 0.000058985 0.000019901 4 1 -0.000028288 -0.000037135 -0.000006615 5 6 -0.000029611 -0.000166731 -0.000001965 6 1 -0.000004645 0.000061792 -0.000091063 7 6 0.000236747 -0.000217929 -0.000261963 8 1 -0.000091372 0.000122382 -0.000005731 9 6 0.000019800 0.000190947 -0.000239439 10 1 0.000018875 -0.000095980 0.000034733 11 6 -0.000051516 -0.000225677 -0.000484867 12 1 0.000003523 0.000016901 0.000007870 13 6 0.000027316 -0.000037869 0.000066552 14 1 0.000017965 0.000019171 -0.000020779 15 1 -0.000000507 -0.000004997 -0.000010125 16 6 -0.000026527 0.000208547 0.000268165 17 1 -0.000085567 0.000055370 0.000046539 18 1 -0.000017781 0.000037382 0.000029233 19 6 -0.000058231 -0.000053715 0.000058343 20 6 -0.000181417 0.000071261 0.000156836 21 8 -0.000068332 0.000024009 0.000110498 22 8 0.000217792 -0.000049226 0.000059137 23 8 -0.000002221 0.000064452 0.000096148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484867 RMS 0.000120483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435074 RMS 0.000068096 Search for a saddle point. Step number 58 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 25 28 30 32 37 38 40 43 44 45 46 48 49 50 51 52 53 54 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10544 -0.00019 0.00569 0.00930 0.01264 Eigenvalues --- 0.01697 0.01911 0.02087 0.02476 0.02940 Eigenvalues --- 0.03501 0.03939 0.04156 0.04509 0.04623 Eigenvalues --- 0.04962 0.05230 0.05466 0.05535 0.06365 Eigenvalues --- 0.07257 0.07652 0.08057 0.08803 0.09024 Eigenvalues --- 0.09714 0.10539 0.11212 0.13228 0.13593 Eigenvalues --- 0.14377 0.16616 0.17808 0.19318 0.21359 Eigenvalues --- 0.22242 0.22852 0.24883 0.25703 0.28021 Eigenvalues --- 0.29166 0.30865 0.33181 0.33956 0.35337 Eigenvalues --- 0.38004 0.38155 0.38784 0.39847 0.39931 Eigenvalues --- 0.40097 0.40406 0.40592 0.40707 0.40863 Eigenvalues --- 0.43516 0.47120 0.51297 0.55905 0.64713 Eigenvalues --- 0.70894 0.81247 0.89471 Eigenvectors required to have negative eigenvalues: R8 D8 R7 D42 R2 1 0.63724 0.18698 -0.18541 -0.18394 0.17608 D19 R3 D49 D38 D41 1 0.16566 -0.14850 0.14720 -0.14368 -0.14316 RFO step: Lambda0=5.433156078D-07 Lambda=-1.89919093D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11055580 RMS(Int)= 0.00405803 Iteration 2 RMS(Cart)= 0.00636645 RMS(Int)= 0.00050648 Iteration 3 RMS(Cart)= 0.00001914 RMS(Int)= 0.00050634 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02796 0.00000 0.00000 0.00019 0.00019 2.02815 R2 2.64081 -0.00004 0.00000 -0.00217 -0.00161 2.63921 R3 2.58902 0.00014 0.00000 0.00174 0.00201 2.59103 R4 2.02795 0.00000 0.00000 -0.00029 -0.00029 2.02766 R5 2.58915 0.00010 0.00000 -0.00444 -0.00416 2.58499 R6 2.00943 -0.00003 0.00000 0.00025 0.00025 2.00967 R7 2.59519 0.00002 0.00000 0.00402 0.00378 2.59897 R8 4.26917 -0.00017 0.00000 0.02055 0.02055 4.28972 R9 2.80025 -0.00024 0.00000 0.01002 0.00979 2.81005 R10 2.00933 0.00001 0.00000 0.00041 0.00041 2.00974 R11 2.80026 -0.00027 0.00000 0.01426 0.01434 2.81460 R12 2.02952 0.00000 0.00000 0.00043 0.00043 2.02995 R13 2.87012 -0.00003 0.00000 0.00373 0.00359 2.87371 R14 2.02955 0.00000 0.00000 -0.00028 -0.00028 2.02926 R15 2.87177 -0.00044 0.00000 0.01400 0.01370 2.88547 R16 2.03892 0.00003 0.00000 -0.00152 -0.00152 2.03740 R17 2.04994 0.00000 0.00000 -0.00058 -0.00058 2.04936 R18 2.94565 0.00004 0.00000 0.00029 -0.00026 2.94539 R19 2.03894 0.00000 0.00000 0.00305 0.00305 2.04199 R20 2.04991 -0.00002 0.00000 0.00120 0.00120 2.05111 R21 2.25105 -0.00011 0.00000 -0.00159 -0.00159 2.24946 R22 2.63749 -0.00005 0.00000 -0.00692 -0.00663 2.63085 R23 2.25117 -0.00022 0.00000 0.00333 0.00333 2.25449 R24 2.63695 -0.00002 0.00000 0.00087 0.00098 2.63792 A1 2.08365 0.00002 0.00000 -0.00166 -0.00127 2.08238 A2 2.09572 0.00003 0.00000 -0.00622 -0.00589 2.08982 A3 2.07683 -0.00005 0.00000 0.00411 0.00328 2.08011 A4 2.08343 0.00000 0.00000 0.00343 0.00363 2.08706 A5 2.07639 0.00004 0.00000 -0.00362 -0.00463 2.07177 A6 2.09608 -0.00004 0.00000 0.00847 0.00867 2.10476 A7 2.20919 -0.00001 0.00000 0.00516 0.00533 2.21452 A8 1.57922 0.00008 0.00000 -0.03669 -0.03676 1.54246 A9 2.08990 -0.00002 0.00000 0.00111 0.00153 2.09144 A10 1.87427 0.00001 0.00000 0.00846 0.00853 1.88280 A11 1.88497 0.00002 0.00000 -0.00083 -0.00160 1.88337 A12 1.68214 -0.00010 0.00000 0.02173 0.02197 1.70411 A13 2.21048 -0.00011 0.00000 0.00584 0.00613 2.21661 A14 1.88490 0.00002 0.00000 -0.00115 -0.00202 1.88287 A15 2.08921 0.00007 0.00000 -0.01042 -0.00997 2.07924 A16 2.09548 0.00003 0.00000 -0.00571 -0.00505 2.09043 A17 2.08750 -0.00006 0.00000 0.01339 0.01213 2.09963 A18 2.02447 0.00001 0.00000 -0.00927 -0.00862 2.01586 A19 1.64469 0.00001 0.00000 0.00975 0.00989 1.65458 A20 2.09544 0.00001 0.00000 0.00095 0.00139 2.09683 A21 2.08736 -0.00001 0.00000 -0.00655 -0.00744 2.07992 A22 1.71412 0.00005 0.00000 -0.00949 -0.00957 1.70455 A23 1.72158 -0.00008 0.00000 -0.00487 -0.00486 1.71672 A24 2.02379 0.00001 0.00000 0.00728 0.00772 2.03150 A25 1.94438 -0.00001 0.00000 0.00321 0.00395 1.94833 A26 1.84973 0.00002 0.00000 0.00271 0.00365 1.85338 A27 1.96497 -0.00002 0.00000 0.00382 0.00115 1.96612 A28 1.85460 0.00000 0.00000 -0.00769 -0.00804 1.84656 A29 1.94904 0.00002 0.00000 -0.00461 -0.00363 1.94541 A30 1.89417 0.00000 0.00000 0.00224 0.00271 1.89688 A31 1.96457 0.00009 0.00000 -0.00734 -0.01011 1.95447 A32 1.94504 -0.00010 0.00000 0.00310 0.00421 1.94926 A33 1.85006 -0.00005 0.00000 0.00068 0.00127 1.85133 A34 1.94841 0.00003 0.00000 0.00261 0.00353 1.95194 A35 1.89416 0.00000 0.00000 0.00248 0.00318 1.89734 A36 1.85471 0.00002 0.00000 -0.00128 -0.00171 1.85301 A37 2.28853 -0.00007 0.00000 0.00053 0.00068 2.28920 A38 1.86175 -0.00003 0.00000 -0.00215 -0.00247 1.85928 A39 2.13272 0.00010 0.00000 0.00144 0.00158 2.13431 A40 2.28775 0.00007 0.00000 -0.00476 -0.00446 2.28329 A41 1.86181 -0.00005 0.00000 0.00041 -0.00044 1.86137 A42 2.13346 -0.00003 0.00000 0.00393 0.00422 2.13768 A43 1.92327 0.00003 0.00000 0.00734 0.00691 1.93019 D1 0.00020 0.00002 0.00000 -0.00714 -0.00712 -0.00692 D2 2.89334 0.00003 0.00000 0.03111 0.03125 2.92459 D3 -2.89419 0.00003 0.00000 0.01066 0.01063 -2.88356 D4 -0.00105 0.00004 0.00000 0.04891 0.04900 0.04795 D5 0.06320 0.00006 0.00000 0.02772 0.02772 0.09092 D6 2.78042 0.00001 0.00000 0.02131 0.02156 2.80198 D7 2.95585 0.00005 0.00000 0.01046 0.01057 2.96642 D8 -0.61012 0.00000 0.00000 0.00406 0.00441 -0.60571 D9 -1.17680 0.00006 0.00000 -0.00006 -0.00024 -1.17703 D10 -2.95746 0.00000 0.00000 0.00495 0.00469 -2.95277 D11 0.61097 -0.00002 0.00000 -0.00124 -0.00155 0.60942 D12 1.71450 0.00009 0.00000 0.03772 0.03778 1.75228 D13 -0.06616 0.00002 0.00000 0.04273 0.04271 -0.02345 D14 -2.78092 0.00000 0.00000 0.03654 0.03646 -2.74445 D15 -0.00004 0.00000 0.00000 0.04416 0.04410 0.04406 D16 -2.67057 0.00002 0.00000 0.06021 0.06025 -2.61033 D17 -1.81667 -0.00011 0.00000 0.08375 0.08367 -1.73300 D18 1.79598 -0.00009 0.00000 0.09980 0.09982 1.89580 D19 2.66962 -0.00001 0.00000 0.05623 0.05605 2.72567 D20 -0.00091 0.00001 0.00000 0.07228 0.07220 0.07128 D21 -1.23829 -0.00005 0.00000 -0.11473 -0.11527 -1.35356 D22 0.87721 -0.00003 0.00000 -0.11333 -0.11346 0.76375 D23 2.93638 -0.00003 0.00000 -0.10930 -0.10893 2.82745 D24 1.01034 -0.00002 0.00000 -0.12193 -0.12214 0.88819 D25 3.12583 0.00000 0.00000 -0.12053 -0.12033 3.00551 D26 -1.09818 0.00000 0.00000 -0.11650 -0.11580 -1.21398 D27 2.95032 -0.00003 0.00000 -0.11255 -0.11312 2.83720 D28 -1.21737 -0.00001 0.00000 -0.11114 -0.11130 -1.32867 D29 0.84180 -0.00001 0.00000 -0.10711 -0.10677 0.73503 D30 -0.38174 -0.00004 0.00000 -0.08797 -0.08804 -0.46978 D31 2.77951 -0.00002 0.00000 -0.06314 -0.06327 2.71624 D32 -3.08937 -0.00003 0.00000 -0.10041 -0.10029 3.09353 D33 0.07188 -0.00001 0.00000 -0.07558 -0.07552 -0.00364 D34 1.26277 -0.00001 0.00000 -0.11781 -0.11779 1.14498 D35 -1.85917 0.00001 0.00000 -0.09297 -0.09302 -1.95219 D36 3.09188 -0.00003 0.00000 -0.03414 -0.03416 3.05772 D37 -0.07035 -0.00001 0.00000 -0.04394 -0.04402 -0.11437 D38 0.38283 0.00004 0.00000 -0.02435 -0.02440 0.35843 D39 -2.77940 0.00007 0.00000 -0.03414 -0.03426 -2.81366 D40 2.77987 0.00001 0.00000 -0.10564 -0.10617 2.67370 D41 -1.49343 0.00002 0.00000 -0.11160 -0.11165 -1.60508 D42 0.57475 0.00001 0.00000 -0.10507 -0.10540 0.46935 D43 -0.76939 -0.00003 0.00000 -0.11124 -0.11151 -0.88090 D44 1.24049 -0.00003 0.00000 -0.11720 -0.11699 1.12351 D45 -2.97451 -0.00003 0.00000 -0.11067 -0.11074 -3.08525 D46 -0.57358 0.00001 0.00000 -0.09899 -0.09888 -0.67245 D47 -2.77808 -0.00002 0.00000 -0.09918 -0.09897 -2.87704 D48 1.49458 0.00003 0.00000 -0.09960 -0.09979 1.39478 D49 1.17026 -0.00003 0.00000 -0.09212 -0.09204 1.07821 D50 -1.03424 -0.00006 0.00000 -0.09230 -0.09213 -1.12638 D51 -3.04478 0.00000 0.00000 -0.09272 -0.09296 -3.13773 D52 2.97790 -0.00001 0.00000 -0.10361 -0.10356 2.87434 D53 0.77340 -0.00004 0.00000 -0.10379 -0.10365 0.66975 D54 -1.23714 0.00001 0.00000 -0.10422 -0.10447 -1.34161 D55 -0.00102 0.00000 0.00000 0.13861 0.13823 0.13721 D56 2.20167 -0.00005 0.00000 0.13905 0.13867 2.34034 D57 -2.04312 0.00000 0.00000 0.14051 0.14059 -1.90253 D58 -2.20364 0.00001 0.00000 0.13497 0.13493 -2.06871 D59 -0.00095 -0.00003 0.00000 0.13540 0.13537 0.13442 D60 2.03745 0.00002 0.00000 0.13687 0.13729 2.17474 D61 2.04092 0.00001 0.00000 0.14563 0.14515 2.18606 D62 -2.03958 -0.00003 0.00000 0.14606 0.14559 -1.89399 D63 -0.00118 0.00001 0.00000 0.14752 0.14751 0.14633 D64 0.11811 0.00000 0.00000 -0.00430 -0.00432 0.11379 D65 -3.04186 0.00002 0.00000 -0.01303 -0.01311 -3.05497 D66 -0.11865 0.00001 0.00000 0.04719 0.04721 -0.07144 D67 3.04046 0.00002 0.00000 0.06944 0.06954 3.11000 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.428371 0.001800 NO RMS Displacement 0.110995 0.001200 NO Predicted change in Energy=-6.108795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850267 1.086363 1.245495 2 1 0 -1.296474 1.432771 2.097069 3 6 0 -3.246062 1.082628 1.293023 4 1 0 -3.746726 1.419210 2.180356 5 6 0 -3.309074 2.859635 -0.800338 6 1 0 -4.023341 3.347223 -0.181423 7 6 0 -1.939726 2.949105 -0.708845 8 1 0 -1.380655 3.489342 0.016849 9 6 0 -1.222251 0.953628 0.033914 10 1 0 -0.162840 1.115912 -0.038365 11 6 0 -3.942454 0.889050 0.131658 12 1 0 -5.003425 1.052721 0.105490 13 6 0 -1.825469 0.074895 -1.050747 14 1 0 -1.532416 0.401520 -2.035549 15 1 0 -1.385890 -0.908197 -0.922723 16 6 0 -3.374229 -0.050980 -0.928984 17 1 0 -3.864431 0.080533 -1.882947 18 1 0 -3.617054 -1.056567 -0.600460 19 6 0 -1.377857 2.779040 -2.077697 20 6 0 -3.652750 2.531378 -2.209361 21 8 0 -0.260826 2.857684 -2.481452 22 8 0 -4.707080 2.319588 -2.725933 23 8 0 -2.445906 2.443867 -2.905415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073249 0.000000 3 C 1.396608 2.137751 0.000000 4 H 2.140399 2.451704 1.072992 0.000000 5 C 3.075393 3.805452 2.746613 3.339296 0.000000 6 H 3.445262 4.036390 2.811857 3.061331 1.063473 7 C 2.701344 3.253643 3.032775 3.735414 1.375315 8 H 2.739418 2.926411 3.301610 3.816347 2.187036 9 C 1.371113 2.119362 2.387007 3.346185 2.946807 10 H 2.120514 2.438361 3.358565 4.225985 3.676950 11 C 2.378405 3.340610 1.367919 2.125215 2.270020 12 H 3.353080 4.225199 2.121191 2.453298 2.637477 13 C 2.509265 3.468776 2.920080 3.992298 3.165212 14 H 3.366792 4.265873 3.805243 4.869570 3.274842 15 H 2.982463 3.821946 3.511859 4.540866 4.232041 16 C 2.888662 3.959240 2.497760 3.459509 2.914185 17 H 3.854309 4.925797 3.387235 4.279760 3.033788 18 H 3.334851 4.342644 2.880810 3.725483 3.933375 19 C 3.759246 4.387224 4.210671 5.058823 2.316839 20 C 4.156085 5.030339 3.811950 4.529389 1.487014 21 O 4.421994 4.905690 5.129241 5.996095 3.481087 22 O 5.045241 5.973275 4.451589 5.079825 2.440079 23 O 4.407681 5.231477 4.485543 5.348562 2.312849 6 7 8 9 10 6 H 0.000000 7 C 2.185892 0.000000 8 H 2.653921 1.063507 0.000000 9 C 3.690768 2.246863 2.540714 0.000000 10 H 4.461242 2.639596 2.668200 1.074203 0.000000 11 C 2.479349 2.993525 3.652055 2.722724 3.790231 12 H 2.511498 3.694004 4.366857 3.783149 4.843134 13 C 4.036644 2.896729 3.605006 1.520702 2.207480 14 H 4.280147 2.901075 3.710797 2.164187 2.524844 15 H 5.061054 3.902725 4.496796 2.099601 2.524867 16 C 3.539488 3.332683 4.171668 2.562698 3.530986 17 H 3.686693 3.648522 4.625834 3.379019 4.263363 18 H 4.442300 4.344029 5.103708 3.190359 4.119127 19 C 3.304130 1.489420 2.211709 2.795576 2.898471 20 C 2.217087 2.315274 3.322065 3.664547 4.346980 21 O 4.436925 2.443194 2.809718 3.298005 3.002007 22 O 2.828085 3.481836 4.467244 4.650444 5.414976 23 O 3.274826 2.310065 3.281372 3.515366 3.898183 11 12 13 14 15 11 C 0.000000 12 H 1.073840 0.000000 13 C 2.557842 3.520289 0.000000 14 H 3.277614 4.129892 1.078145 0.000000 15 H 3.298157 4.241342 1.084477 1.724879 0.000000 16 C 1.526924 2.223189 1.558631 2.195795 2.165261 17 H 2.172193 2.489245 2.202261 2.358943 2.835980 18 H 2.104117 2.620970 2.166274 2.920823 2.259194 19 C 3.876915 4.570692 2.927009 2.382912 3.863903 20 C 2.874290 3.060929 3.273477 3.010369 4.315643 21 O 4.925266 5.695823 3.498419 2.801520 4.228152 22 O 3.285866 3.116043 4.018529 3.772811 4.969956 23 O 3.725711 4.188285 3.071931 2.400482 4.036215 16 17 18 19 20 16 C 0.000000 17 H 1.080574 0.000000 18 H 1.085401 1.731752 0.000000 19 C 3.648844 3.674632 4.680611 0.000000 20 C 2.895776 2.481532 3.932326 2.292119 0.000000 21 O 4.534729 4.588763 5.488511 1.190362 3.418429 22 O 3.259618 2.536543 4.135724 3.422723 1.193027 23 O 3.315467 2.939898 4.351717 1.392188 1.395930 21 22 23 21 O 0.000000 22 O 4.485364 0.000000 23 O 2.263971 2.271687 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.162401 1.064020 -0.508918 2 1 0 -2.627872 1.785510 -1.152852 3 6 0 -2.376758 -0.296719 -0.739037 4 1 0 -3.007732 -0.603673 -1.550803 5 6 0 0.311914 -0.630631 -1.190072 6 1 0 -0.040161 -1.186865 -2.025310 7 6 0 0.451215 0.735107 -1.107323 8 1 0 0.194335 1.450907 -1.850755 9 6 0 -1.135629 1.449245 0.314059 10 1 0 -0.858520 2.485474 0.371959 11 6 0 -1.587856 -1.205320 -0.088438 12 1 0 -1.610720 -2.240563 -0.372831 13 6 0 -0.760501 0.602847 1.520468 14 1 0 0.276021 0.730139 1.788453 15 1 0 -1.331533 0.995462 2.354654 16 6 0 -1.120508 -0.902033 1.333217 17 1 0 -0.309410 -1.549751 1.633587 18 1 0 -1.956321 -1.143441 1.982242 19 6 0 1.582444 1.024210 -0.182601 20 6 0 1.281781 -1.247207 -0.246461 21 8 0 2.101441 2.050817 0.123471 22 8 0 1.474529 -2.389696 0.037935 23 8 0 1.970243 -0.196660 0.362631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2057957 0.9034199 0.6885858 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7932127677 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996982 -0.045969 -0.002088 0.062526 Ang= -8.91 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602689297 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090339 0.001375025 0.001326777 2 1 0.000162167 -0.000652406 0.000203114 3 6 0.001490105 -0.003137242 0.000729627 4 1 -0.000035149 0.001324379 -0.000588152 5 6 0.000203940 -0.000698787 -0.001482018 6 1 0.000170594 -0.000331340 0.000254722 7 6 0.000223016 -0.000585740 -0.006619892 8 1 -0.000703734 -0.000024755 0.000517562 9 6 0.000420281 -0.000445701 -0.000331127 10 1 -0.000124238 0.001126518 -0.000274212 11 6 -0.001060792 -0.000941096 -0.005517462 12 1 -0.000099003 -0.001417459 0.000213341 13 6 0.000662493 -0.001312178 -0.000565285 14 1 -0.000570737 -0.000428294 0.000529440 15 1 -0.000510664 -0.000362960 0.000878777 16 6 -0.000095641 0.001417067 0.002808486 17 1 0.000359457 0.001784505 0.001587157 18 1 0.000148146 0.000498353 0.000773559 19 6 -0.001310389 -0.000509263 0.005205276 20 6 -0.000588268 -0.000271962 0.003854242 21 8 0.000825564 0.000792429 -0.000091735 22 8 0.003321532 0.002516569 -0.000407525 23 8 -0.002798340 0.000284341 -0.003004674 ------------------------------------------------------------------- Cartesian Forces: Max 0.006619892 RMS 0.001720706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005384843 RMS 0.001159344 Search for a saddle point. Step number 59 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 31 32 39 40 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10614 0.00186 0.00288 0.01077 0.01424 Eigenvalues --- 0.01686 0.01955 0.02025 0.02454 0.02981 Eigenvalues --- 0.03446 0.03925 0.04153 0.04525 0.04820 Eigenvalues --- 0.04973 0.05254 0.05457 0.05545 0.06438 Eigenvalues --- 0.07262 0.07687 0.08045 0.08821 0.09011 Eigenvalues --- 0.09648 0.10552 0.11290 0.13185 0.13589 Eigenvalues --- 0.14457 0.16622 0.18204 0.19374 0.21365 Eigenvalues --- 0.22293 0.23261 0.25007 0.25866 0.28006 Eigenvalues --- 0.28970 0.30870 0.33175 0.34328 0.35415 Eigenvalues --- 0.38006 0.38155 0.38801 0.39850 0.39931 Eigenvalues --- 0.40102 0.40406 0.40589 0.40708 0.40870 Eigenvalues --- 0.43532 0.47116 0.51532 0.56181 0.64660 Eigenvalues --- 0.70714 0.81324 0.89569 Eigenvectors required to have negative eigenvalues: R8 D8 R7 D42 R2 1 0.64132 0.18695 -0.18575 -0.18143 0.17607 D19 D49 R3 D16 D41 1 0.16493 0.14794 -0.14766 -0.14535 -0.14044 RFO step: Lambda0=4.308608697D-06 Lambda=-1.53902985D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05921855 RMS(Int)= 0.00122095 Iteration 2 RMS(Cart)= 0.00183065 RMS(Int)= 0.00016690 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00016690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02815 0.00003 0.00000 -0.00015 -0.00015 2.02800 R2 2.63921 -0.00010 0.00000 0.00149 0.00169 2.64090 R3 2.59103 0.00042 0.00000 -0.00008 -0.00002 2.59101 R4 2.02766 -0.00005 0.00000 0.00023 0.00023 2.02789 R5 2.58499 0.00151 0.00000 0.00371 0.00384 2.58884 R6 2.00967 -0.00012 0.00000 -0.00023 -0.00023 2.00944 R7 2.59897 -0.00179 0.00000 -0.00370 -0.00380 2.59517 R8 4.28972 0.00156 0.00000 -0.00995 -0.00995 4.27977 R9 2.81005 -0.00243 0.00000 -0.01071 -0.01079 2.79926 R10 2.00974 -0.00003 0.00000 -0.00054 -0.00054 2.00920 R11 2.81460 -0.00384 0.00000 -0.01530 -0.01529 2.79930 R12 2.02995 0.00007 0.00000 -0.00038 -0.00038 2.02957 R13 2.87371 0.00053 0.00000 -0.00157 -0.00163 2.87208 R14 2.02926 -0.00012 0.00000 -0.00009 -0.00009 2.02917 R15 2.88547 -0.00538 0.00000 -0.01880 -0.01889 2.86658 R16 2.03740 -0.00077 0.00000 0.00014 0.00014 2.03754 R17 2.04936 0.00023 0.00000 0.00032 0.00032 2.04969 R18 2.94539 -0.00016 0.00000 0.00119 0.00099 2.94638 R19 2.04199 -0.00135 0.00000 -0.00241 -0.00241 2.03958 R20 2.05111 -0.00026 0.00000 -0.00100 -0.00100 2.05011 R21 2.24946 0.00086 0.00000 0.00145 0.00145 2.25091 R22 2.63085 0.00129 0.00000 0.00431 0.00442 2.63527 R23 2.25449 -0.00321 0.00000 -0.00343 -0.00343 2.25106 R24 2.63792 -0.00107 0.00000 0.00054 0.00060 2.63852 A1 2.08238 0.00047 0.00000 0.00084 0.00096 2.08334 A2 2.08982 0.00040 0.00000 0.00431 0.00442 2.09425 A3 2.08011 -0.00073 0.00000 -0.00192 -0.00225 2.07786 A4 2.08706 -0.00038 0.00000 -0.00334 -0.00335 2.08372 A5 2.07177 0.00131 0.00000 0.00467 0.00434 2.07611 A6 2.10476 -0.00102 0.00000 -0.00645 -0.00644 2.09831 A7 2.21452 0.00082 0.00000 -0.00197 -0.00192 2.21260 A8 1.54246 -0.00136 0.00000 0.01562 0.01560 1.55806 A9 2.09144 -0.00029 0.00000 -0.00389 -0.00388 2.08755 A10 1.88280 -0.00080 0.00000 -0.00437 -0.00432 1.87848 A11 1.88337 -0.00105 0.00000 -0.00137 -0.00161 1.88177 A12 1.70411 0.00377 0.00000 0.00324 0.00334 1.70745 A13 2.21661 -0.00115 0.00000 -0.00885 -0.00874 2.20787 A14 1.88287 0.00139 0.00000 0.00499 0.00465 1.88752 A15 2.07924 -0.00037 0.00000 0.00760 0.00779 2.08702 A16 2.09043 0.00018 0.00000 0.00308 0.00331 2.09373 A17 2.09963 -0.00112 0.00000 -0.00829 -0.00867 2.09096 A18 2.01586 0.00091 0.00000 0.00788 0.00804 2.02390 A19 1.65458 -0.00060 0.00000 -0.00286 -0.00280 1.65177 A20 2.09683 0.00037 0.00000 -0.00110 -0.00097 2.09587 A21 2.07992 -0.00149 0.00000 0.00182 0.00152 2.08144 A22 1.70455 -0.00065 0.00000 0.00635 0.00632 1.71088 A23 1.71672 0.00229 0.00000 0.00121 0.00123 1.71795 A24 2.03150 0.00069 0.00000 -0.00259 -0.00246 2.02905 A25 1.94833 0.00034 0.00000 -0.00180 -0.00162 1.94672 A26 1.85338 0.00008 0.00000 -0.00114 -0.00081 1.85257 A27 1.96612 -0.00011 0.00000 -0.00029 -0.00113 1.96499 A28 1.84656 0.00034 0.00000 0.00806 0.00796 1.85452 A29 1.94541 -0.00065 0.00000 -0.00103 -0.00066 1.94475 A30 1.89688 0.00007 0.00000 -0.00332 -0.00324 1.89364 A31 1.95447 0.00167 0.00000 0.01123 0.01038 1.96485 A32 1.94926 -0.00142 0.00000 -0.00820 -0.00782 1.94144 A33 1.85133 -0.00079 0.00000 -0.00250 -0.00235 1.84898 A34 1.95194 0.00014 0.00000 -0.00190 -0.00161 1.95033 A35 1.89734 -0.00059 0.00000 -0.00524 -0.00501 1.89232 A36 1.85301 0.00090 0.00000 0.00631 0.00617 1.85917 A37 2.28920 -0.00049 0.00000 -0.00222 -0.00218 2.28702 A38 1.85928 0.00022 0.00000 0.00216 0.00202 1.86130 A39 2.13431 0.00031 0.00000 0.00037 0.00041 2.13472 A40 2.28329 0.00091 0.00000 0.00534 0.00537 2.28866 A41 1.86137 0.00164 0.00000 0.00384 0.00351 1.86488 A42 2.13768 -0.00251 0.00000 -0.00822 -0.00819 2.12949 A43 1.93019 -0.00207 0.00000 -0.00748 -0.00759 1.92260 D1 -0.00692 0.00047 0.00000 0.01291 0.01290 0.00598 D2 2.92459 -0.00009 0.00000 -0.01497 -0.01496 2.90963 D3 -2.88356 -0.00020 0.00000 -0.00134 -0.00130 -2.88486 D4 0.04795 -0.00076 0.00000 -0.02922 -0.02916 0.01879 D5 0.09092 -0.00046 0.00000 -0.02433 -0.02437 0.06655 D6 2.80198 -0.00031 0.00000 -0.01536 -0.01530 2.78668 D7 2.96642 0.00022 0.00000 -0.01055 -0.01062 2.95580 D8 -0.60571 0.00038 0.00000 -0.00158 -0.00155 -0.60726 D9 -1.17703 -0.00124 0.00000 0.00310 0.00305 -1.17398 D10 -2.95277 -0.00019 0.00000 -0.00239 -0.00246 -2.95523 D11 0.60942 0.00077 0.00000 0.00320 0.00315 0.61256 D12 1.75228 -0.00173 0.00000 -0.02466 -0.02464 1.72764 D13 -0.02345 -0.00068 0.00000 -0.03015 -0.03016 -0.05361 D14 -2.74445 0.00028 0.00000 -0.02456 -0.02455 -2.76900 D15 0.04406 0.00034 0.00000 -0.01547 -0.01548 0.02858 D16 -2.61033 0.00059 0.00000 -0.02653 -0.02648 -2.63681 D17 -1.73300 0.00244 0.00000 -0.03182 -0.03186 -1.76486 D18 1.89580 0.00269 0.00000 -0.04288 -0.04286 1.85295 D19 2.72567 -0.00105 0.00000 -0.03308 -0.03317 2.69250 D20 0.07128 -0.00080 0.00000 -0.04414 -0.04416 0.02712 D21 -1.35356 0.00022 0.00000 0.05841 0.05829 -1.29528 D22 0.76375 0.00036 0.00000 0.05783 0.05784 0.82160 D23 2.82745 0.00145 0.00000 0.05695 0.05711 2.88456 D24 0.88819 0.00039 0.00000 0.06141 0.06136 0.94956 D25 3.00551 0.00053 0.00000 0.06083 0.06092 3.06643 D26 -1.21398 0.00162 0.00000 0.05995 0.06019 -1.15379 D27 2.83720 0.00054 0.00000 0.06003 0.05977 2.89697 D28 -1.32867 0.00068 0.00000 0.05945 0.05933 -1.26934 D29 0.73503 0.00177 0.00000 0.05857 0.05860 0.79363 D30 -0.46978 0.00059 0.00000 0.05368 0.05371 -0.41607 D31 2.71624 -0.00044 0.00000 0.02859 0.02855 2.74479 D32 3.09353 0.00150 0.00000 0.06929 0.06934 -3.12032 D33 -0.00364 0.00047 0.00000 0.04420 0.04418 0.04054 D34 1.14498 0.00114 0.00000 0.07311 0.07314 1.21812 D35 -1.95219 0.00011 0.00000 0.04802 0.04798 -1.90421 D36 3.05772 -0.00061 0.00000 0.01714 0.01716 3.07488 D37 -0.11437 0.00092 0.00000 0.02903 0.02901 -0.08536 D38 0.35843 -0.00008 0.00000 0.01242 0.01239 0.37083 D39 -2.81366 0.00146 0.00000 0.02430 0.02425 -2.78942 D40 2.67370 0.00012 0.00000 0.05644 0.05619 2.72989 D41 -1.60508 0.00074 0.00000 0.06446 0.06437 -1.54071 D42 0.46935 0.00081 0.00000 0.05952 0.05928 0.52863 D43 -0.88090 0.00013 0.00000 0.06412 0.06400 -0.81690 D44 1.12351 0.00075 0.00000 0.07214 0.07218 1.19569 D45 -3.08525 0.00082 0.00000 0.06720 0.06709 -3.01816 D46 -0.67245 0.00006 0.00000 0.05373 0.05375 -0.61871 D47 -2.87704 -0.00032 0.00000 0.05390 0.05395 -2.82310 D48 1.39478 -0.00022 0.00000 0.05199 0.05190 1.44668 D49 1.07821 0.00035 0.00000 0.05155 0.05157 1.12978 D50 -1.12638 -0.00003 0.00000 0.05172 0.05177 -1.07461 D51 -3.13773 0.00007 0.00000 0.04981 0.04973 -3.08801 D52 2.87434 0.00104 0.00000 0.05881 0.05884 2.93317 D53 0.66975 0.00066 0.00000 0.05898 0.05904 0.72878 D54 -1.34161 0.00076 0.00000 0.05707 0.05699 -1.28462 D55 0.13721 -0.00021 0.00000 -0.07625 -0.07644 0.06077 D56 2.34034 -0.00068 0.00000 -0.07984 -0.07997 2.26037 D57 -1.90253 0.00014 0.00000 -0.07647 -0.07646 -1.97899 D58 -2.06871 -0.00006 0.00000 -0.07276 -0.07284 -2.14155 D59 0.13442 -0.00052 0.00000 -0.07635 -0.07637 0.05805 D60 2.17474 0.00030 0.00000 -0.07298 -0.07287 2.10187 D61 2.18606 -0.00014 0.00000 -0.07997 -0.08018 2.10588 D62 -1.89399 -0.00060 0.00000 -0.08356 -0.08372 -1.97771 D63 0.14633 0.00022 0.00000 -0.08020 -0.08021 0.06612 D64 0.11379 -0.00084 0.00000 -0.00117 -0.00117 0.11263 D65 -3.05497 0.00051 0.00000 0.00936 0.00935 -3.04561 D66 -0.07144 0.00031 0.00000 -0.02521 -0.02525 -0.09669 D67 3.11000 -0.00071 0.00000 -0.04811 -0.04799 3.06201 Item Value Threshold Converged? Maximum Force 0.005385 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.280096 0.001800 NO RMS Displacement 0.059085 0.001200 NO Predicted change in Energy=-9.005319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.855391 1.095622 1.260204 2 1 0 -1.323899 1.453122 2.121251 3 6 0 -3.252384 1.064350 1.281336 4 1 0 -3.773539 1.403382 2.155995 5 6 0 -3.312358 2.863185 -0.784675 6 1 0 -3.995960 3.351576 -0.132846 7 6 0 -1.941509 2.931740 -0.739525 8 1 0 -1.358030 3.465741 -0.029005 9 6 0 -1.204361 0.957584 0.061444 10 1 0 -0.149327 1.148571 -0.001073 11 6 0 -3.929327 0.874242 0.105590 12 1 0 -4.992975 1.016558 0.067809 13 6 0 -1.780328 0.047034 -1.010503 14 1 0 -1.437312 0.326784 -1.993681 15 1 0 -1.375165 -0.940338 -0.817112 16 6 0 -3.336158 -0.036625 -0.952493 17 1 0 -3.782589 0.143680 -1.918452 18 1 0 -3.614843 -1.045553 -0.667285 19 6 0 -1.424456 2.740347 -2.114428 20 6 0 -3.706520 2.588068 -2.185821 21 8 0 -0.315009 2.783478 -2.545770 22 8 0 -4.779663 2.467808 -2.688696 23 8 0 -2.526099 2.449993 -2.918652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073169 0.000000 3 C 1.397503 2.139079 0.000000 4 H 2.139264 2.450391 1.073114 0.000000 5 C 3.070596 3.792974 2.740037 3.315305 0.000000 6 H 3.407631 3.978064 2.790021 3.013921 1.063352 7 C 2.716185 3.278993 3.047855 3.751833 1.373305 8 H 2.743518 2.945404 3.327499 3.855156 2.180255 9 C 1.371101 2.121946 2.386196 3.344630 2.964943 10 H 2.122328 2.444715 3.358665 4.225255 3.682215 11 C 2.383979 3.344585 1.369953 2.123304 2.264756 12 H 3.357453 4.227213 2.122401 2.448914 2.638415 13 C 2.502255 3.463134 2.907646 3.979859 3.213849 14 H 3.369520 4.267806 3.816310 4.882297 3.377991 15 H 2.948049 3.790153 3.456328 4.481583 4.268555 16 C 2.893213 3.964396 2.491818 3.453639 2.904760 17 H 3.837204 4.907035 3.371556 4.264745 2.983668 18 H 3.375725 4.389503 2.894856 3.740772 3.922182 19 C 3.778751 4.428097 4.204937 5.053927 2.312468 20 C 4.186784 5.051323 3.814332 4.501038 1.481305 21 O 4.439264 4.956691 5.121553 5.997723 3.477342 22 O 5.101771 6.008950 4.479221 5.061257 2.436104 23 O 4.443760 5.276331 4.481896 5.329498 2.311448 6 7 8 9 10 6 H 0.000000 7 C 2.182909 0.000000 8 H 2.642440 1.063223 0.000000 9 C 3.682658 2.254381 2.514488 0.000000 10 H 4.434770 2.633804 2.613623 1.074003 0.000000 11 C 2.489674 2.983110 3.653157 2.726598 3.791443 12 H 2.546883 3.692041 4.384142 3.789079 4.845937 13 C 4.074225 2.901886 3.581792 1.519839 2.211899 14 H 4.377071 2.934777 3.703956 2.162339 2.510921 15 H 5.075166 3.914046 4.476041 2.098366 2.555805 16 C 3.547826 3.286578 4.127032 2.561460 3.530692 17 H 3.677569 3.542982 4.525990 3.351072 4.229272 18 H 4.445854 4.315568 5.084524 3.217767 4.155457 19 C 3.303468 1.481328 2.208982 2.821543 2.937001 20 C 2.209396 2.307628 3.307200 3.737576 4.415756 21 O 4.437830 2.435159 2.808466 3.304905 3.029167 22 O 2.815600 3.474136 4.447179 4.756767 5.513957 23 O 3.276288 2.307037 3.278139 3.585422 3.981836 11 12 13 14 15 11 C 0.000000 12 H 1.073792 0.000000 13 C 2.558932 3.524747 0.000000 14 H 3.304056 4.167525 1.078220 0.000000 15 H 3.266163 4.207265 1.084647 1.730253 0.000000 16 C 1.516927 2.212523 1.559157 2.195849 2.163450 17 H 2.156849 2.484388 2.200627 2.353616 2.860722 18 H 2.093286 2.586873 2.162635 2.895561 2.247148 19 C 3.832128 4.524151 2.932444 2.416615 3.902935 20 C 2.870089 3.033721 3.398300 3.209303 4.445023 21 O 4.872185 5.642355 3.462994 2.756757 4.240164 22 O 3.327245 3.122491 4.203866 4.029682 5.168065 23 O 3.687558 4.130275 3.157756 2.559110 4.151562 16 17 18 19 20 16 C 0.000000 17 H 1.079299 0.000000 18 H 1.084871 1.734311 0.000000 19 C 3.565988 3.513100 4.607066 0.000000 20 C 2.923573 2.460143 3.939233 2.288253 0.000000 21 O 4.429317 4.402972 5.392503 1.191129 3.416152 22 O 3.371987 2.643672 4.217418 3.414890 1.191210 23 O 3.271888 2.810382 4.298007 1.394525 1.396245 21 22 23 21 O 0.000000 22 O 4.478081 0.000000 23 O 2.266974 2.265336 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248654 0.859705 -0.602208 2 1 0 -2.767592 1.475771 -1.311333 3 6 0 -2.341457 -0.530901 -0.705254 4 1 0 -2.925670 -0.962598 -1.495132 5 6 0 0.358507 -0.666376 -1.152072 6 1 0 0.035383 -1.270198 -1.965526 7 6 0 0.413722 0.705385 -1.117574 8 1 0 0.117870 1.369958 -1.892982 9 6 0 -1.277985 1.404748 0.198197 10 1 0 -1.079966 2.459594 0.158580 11 6 0 -1.473295 -1.308641 0.014597 12 1 0 -1.410478 -2.363439 -0.176414 13 6 0 -0.874375 0.699826 1.482757 14 1 0 0.121441 0.976424 1.790007 15 1 0 -1.543260 1.069304 2.252521 16 6 0 -1.032769 -0.848567 1.391310 17 1 0 -0.137089 -1.361471 1.706862 18 1 0 -1.819465 -1.153586 2.073231 19 6 0 1.499947 1.100252 -0.191007 20 6 0 1.384671 -1.184936 -0.218076 21 8 0 1.934822 2.172284 0.092575 22 8 0 1.702671 -2.299629 0.056362 23 8 0 1.982375 -0.075496 0.383084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2046074 0.8970075 0.6839477 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7916482617 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998988 0.025252 0.002745 -0.037125 Ang= 5.16 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603487515 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0019 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 -0.000187159 -0.000058674 -0.000086773 2 1 0.000034388 -0.000003036 -0.000020910 3 6 0.000106222 -0.000302872 0.000095545 4 1 0.000015337 0.000291467 -0.000096860 5 6 -0.000152334 -0.000090993 0.000216518 6 1 0.000230763 -0.000057852 0.000240550 7 6 0.000232441 0.000095748 0.000465449 8 1 0.000051897 0.000224617 -0.000077341 9 6 -0.000484453 0.000095531 0.000093527 10 1 0.000004884 0.000113818 -0.000192683 11 6 0.000281298 0.000904579 0.000161466 12 1 -0.000092590 -0.000499241 0.000069564 13 6 0.000002968 0.000152647 0.000122263 14 1 0.000208915 -0.000079645 -0.000226337 15 1 -0.000013942 0.000076424 0.000109317 16 6 0.000351856 -0.000292768 -0.000210366 17 1 -0.000021702 0.000026766 -0.000041938 18 1 -0.000313259 -0.000029170 -0.000376862 19 6 0.000414187 -0.000042489 0.000026431 20 6 -0.000259897 -0.000148459 -0.000916453 21 8 0.000008362 -0.000034513 -0.000005336 22 8 -0.000364837 0.000146690 0.000162471 23 8 -0.000053345 -0.000488577 0.000488757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916453 RMS 0.000260890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000623794 RMS 0.000214755 Search for a saddle point. Step number 60 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 31 32 37 38 40 44 45 46 49 50 51 52 53 54 57 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10709 0.00105 0.00632 0.00950 0.01318 Eigenvalues --- 0.01734 0.01869 0.02045 0.02451 0.02999 Eigenvalues --- 0.03400 0.03933 0.04137 0.04536 0.04847 Eigenvalues --- 0.04965 0.05221 0.05469 0.05531 0.06441 Eigenvalues --- 0.07269 0.07701 0.08065 0.08808 0.09009 Eigenvalues --- 0.09633 0.10549 0.11287 0.13192 0.13597 Eigenvalues --- 0.14399 0.16666 0.18327 0.19387 0.21336 Eigenvalues --- 0.22337 0.23143 0.25160 0.25980 0.28070 Eigenvalues --- 0.29101 0.30961 0.33260 0.34247 0.35475 Eigenvalues --- 0.38007 0.38160 0.38818 0.39855 0.39932 Eigenvalues --- 0.40103 0.40408 0.40592 0.40708 0.40869 Eigenvalues --- 0.43595 0.47145 0.51618 0.56256 0.64685 Eigenvalues --- 0.70859 0.81322 0.89653 Eigenvectors required to have negative eigenvalues: R8 D8 D42 R7 R2 1 0.63765 0.18721 -0.18566 -0.18436 0.17355 D19 D16 D41 R3 D49 1 0.16503 -0.14900 -0.14774 -0.14723 0.14446 RFO step: Lambda0=4.312086687D-06 Lambda=-3.32867185D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05930713 RMS(Int)= 0.00134261 Iteration 2 RMS(Cart)= 0.00192251 RMS(Int)= 0.00021144 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00021143 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02800 0.00000 0.00000 -0.00011 -0.00011 2.02788 R2 2.64090 -0.00034 0.00000 -0.00114 -0.00095 2.63995 R3 2.59101 -0.00010 0.00000 -0.00393 -0.00376 2.58724 R4 2.02789 0.00001 0.00000 0.00024 0.00024 2.02813 R5 2.58884 -0.00019 0.00000 -0.00189 -0.00188 2.58696 R6 2.00944 -0.00003 0.00000 -0.00037 -0.00037 2.00907 R7 2.59517 0.00032 0.00000 -0.00080 -0.00077 2.59441 R8 4.27977 -0.00055 0.00000 0.01825 0.01825 4.29802 R9 2.79926 0.00038 0.00000 0.00294 0.00290 2.80216 R10 2.00920 0.00009 0.00000 0.00102 0.00102 2.01022 R11 2.79930 0.00003 0.00000 -0.00039 -0.00033 2.79897 R12 2.02957 0.00004 0.00000 0.00034 0.00034 2.02991 R13 2.87208 -0.00015 0.00000 -0.00208 -0.00209 2.86999 R14 2.02917 0.00002 0.00000 0.00067 0.00067 2.02984 R15 2.86658 0.00053 0.00000 0.00960 0.00947 2.87605 R16 2.03754 0.00025 0.00000 0.00277 0.00277 2.04031 R17 2.04969 -0.00006 0.00000 0.00014 0.00014 2.04983 R18 2.94638 -0.00008 0.00000 -0.00126 -0.00145 2.94493 R19 2.03958 0.00005 0.00000 -0.00095 -0.00095 2.03863 R20 2.05011 0.00001 0.00000 0.00019 0.00019 2.05029 R21 2.25091 0.00001 0.00000 0.00015 0.00015 2.25106 R22 2.63527 0.00036 0.00000 0.00341 0.00341 2.63868 R23 2.25106 0.00025 0.00000 0.00023 0.00023 2.25129 R24 2.63852 0.00006 0.00000 -0.00240 -0.00245 2.63607 A1 2.08334 0.00004 0.00000 0.00172 0.00185 2.08519 A2 2.09425 -0.00005 0.00000 0.00116 0.00124 2.09548 A3 2.07786 -0.00003 0.00000 -0.00284 -0.00302 2.07485 A4 2.08372 0.00007 0.00000 -0.00078 -0.00062 2.08310 A5 2.07611 -0.00021 0.00000 0.00332 0.00294 2.07905 A6 2.09831 0.00009 0.00000 -0.00599 -0.00587 2.09244 A7 2.21260 -0.00029 0.00000 -0.00510 -0.00511 2.20750 A8 1.55806 0.00044 0.00000 0.02545 0.02553 1.58359 A9 2.08755 0.00008 0.00000 0.00624 0.00652 2.09407 A10 1.87848 -0.00010 0.00000 -0.00769 -0.00773 1.87075 A11 1.88177 0.00029 0.00000 0.00548 0.00507 1.88684 A12 1.70745 -0.00059 0.00000 -0.03644 -0.03640 1.67105 A13 2.20787 0.00004 0.00000 0.00494 0.00498 2.21285 A14 1.88752 -0.00011 0.00000 -0.00342 -0.00352 1.88400 A15 2.08702 0.00012 0.00000 0.00138 0.00143 2.08845 A16 2.09373 -0.00003 0.00000 0.00357 0.00373 2.09747 A17 2.09096 0.00033 0.00000 -0.00408 -0.00459 2.08637 A18 2.02390 -0.00027 0.00000 -0.00241 -0.00210 2.02180 A19 1.65177 -0.00014 0.00000 -0.01255 -0.01241 1.63936 A20 2.09587 -0.00007 0.00000 -0.00285 -0.00264 2.09323 A21 2.08144 0.00034 0.00000 0.01159 0.01116 2.09260 A22 1.71088 0.00051 0.00000 0.01764 0.01759 1.72847 A23 1.71795 -0.00045 0.00000 -0.00713 -0.00713 1.71082 A24 2.02905 -0.00024 0.00000 -0.00772 -0.00749 2.02156 A25 1.94672 -0.00003 0.00000 -0.00015 0.00023 1.94694 A26 1.85257 0.00004 0.00000 -0.00883 -0.00856 1.84402 A27 1.96499 -0.00011 0.00000 0.00271 0.00162 1.96661 A28 1.85452 -0.00004 0.00000 -0.00025 -0.00040 1.85412 A29 1.94475 0.00008 0.00000 0.00572 0.00598 1.95073 A30 1.89364 0.00007 0.00000 -0.00015 0.00017 1.89382 A31 1.96485 -0.00030 0.00000 -0.00175 -0.00294 1.96191 A32 1.94144 0.00014 0.00000 0.00441 0.00478 1.94622 A33 1.84898 0.00006 0.00000 0.00147 0.00184 1.85082 A34 1.95033 -0.00001 0.00000 0.00353 0.00390 1.95423 A35 1.89232 0.00031 0.00000 0.00328 0.00360 1.89593 A36 1.85917 -0.00018 0.00000 -0.01172 -0.01190 1.84727 A37 2.28702 0.00007 0.00000 0.00228 0.00235 2.28937 A38 1.86130 -0.00013 0.00000 -0.00076 -0.00090 1.86040 A39 2.13472 0.00006 0.00000 -0.00152 -0.00145 2.13326 A40 2.28866 -0.00014 0.00000 -0.00190 -0.00178 2.28688 A41 1.86488 -0.00045 0.00000 -0.00682 -0.00708 1.85780 A42 2.12949 0.00059 0.00000 0.00861 0.00873 2.13822 A43 1.92260 0.00038 0.00000 0.00217 0.00184 1.92444 D1 0.00598 0.00012 0.00000 -0.00509 -0.00505 0.00093 D2 2.90963 -0.00010 0.00000 -0.02204 -0.02190 2.88773 D3 -2.88486 0.00027 0.00000 -0.00541 -0.00555 -2.89041 D4 0.01879 0.00005 0.00000 -0.02237 -0.02240 -0.00361 D5 0.06655 0.00001 0.00000 0.00296 0.00304 0.06959 D6 2.78668 0.00001 0.00000 -0.00545 -0.00532 2.78136 D7 2.95580 -0.00013 0.00000 0.00336 0.00363 2.95942 D8 -0.60726 -0.00013 0.00000 -0.00504 -0.00474 -0.61200 D9 -1.17398 0.00052 0.00000 0.00290 0.00279 -1.17119 D10 -2.95523 0.00001 0.00000 -0.00957 -0.00976 -2.96499 D11 0.61256 -0.00002 0.00000 -0.01044 -0.01072 0.60184 D12 1.72764 0.00029 0.00000 -0.01346 -0.01342 1.71422 D13 -0.05361 -0.00021 0.00000 -0.02593 -0.02596 -0.07957 D14 -2.76900 -0.00025 0.00000 -0.02680 -0.02693 -2.79593 D15 0.02858 -0.00013 0.00000 -0.04158 -0.04156 -0.01299 D16 -2.63681 -0.00026 0.00000 -0.04794 -0.04793 -2.68474 D17 -1.76486 -0.00049 0.00000 -0.06678 -0.06680 -1.83166 D18 1.85295 -0.00062 0.00000 -0.07314 -0.07317 1.77977 D19 2.69250 0.00009 0.00000 -0.02473 -0.02474 2.66776 D20 0.02712 -0.00004 0.00000 -0.03108 -0.03111 -0.00399 D21 -1.29528 0.00013 0.00000 0.05435 0.05413 -1.24114 D22 0.82160 0.00013 0.00000 0.05193 0.05182 0.87342 D23 2.88456 -0.00010 0.00000 0.04651 0.04656 2.93113 D24 0.94956 -0.00003 0.00000 0.05713 0.05695 1.00651 D25 3.06643 -0.00003 0.00000 0.05471 0.05464 3.12107 D26 -1.15379 -0.00027 0.00000 0.04928 0.04938 -1.10441 D27 2.89697 0.00002 0.00000 0.04654 0.04655 2.94352 D28 -1.26934 0.00002 0.00000 0.04411 0.04424 -1.22510 D29 0.79363 -0.00021 0.00000 0.03869 0.03898 0.83260 D30 -0.41607 0.00003 0.00000 0.05186 0.05192 -0.36415 D31 2.74479 0.00019 0.00000 0.05858 0.05859 2.80338 D32 -3.12032 -0.00005 0.00000 0.04008 0.04012 -3.08020 D33 0.04054 0.00011 0.00000 0.04680 0.04678 0.08733 D34 1.21812 0.00021 0.00000 0.06148 0.06147 1.27959 D35 -1.90421 0.00037 0.00000 0.06819 0.06814 -1.83607 D36 3.07488 0.00010 0.00000 0.00471 0.00472 3.07961 D37 -0.08536 -0.00004 0.00000 0.00466 0.00463 -0.08073 D38 0.37083 -0.00001 0.00000 -0.00240 -0.00238 0.36844 D39 -2.78942 -0.00014 0.00000 -0.00245 -0.00247 -2.79189 D40 2.72989 0.00006 0.00000 0.07486 0.07478 2.80467 D41 -1.54071 0.00001 0.00000 0.06942 0.06954 -1.47117 D42 0.52863 0.00006 0.00000 0.06517 0.06526 0.59389 D43 -0.81690 0.00011 0.00000 0.06821 0.06817 -0.74873 D44 1.19569 0.00006 0.00000 0.06276 0.06293 1.25862 D45 -3.01816 0.00011 0.00000 0.05851 0.05865 -2.95951 D46 -0.61871 0.00000 0.00000 0.07132 0.07133 -0.54738 D47 -2.82310 0.00013 0.00000 0.06443 0.06457 -2.75853 D48 1.44668 0.00024 0.00000 0.07527 0.07524 1.52192 D49 1.12978 -0.00035 0.00000 0.05525 0.05518 1.18497 D50 -1.07461 -0.00021 0.00000 0.04836 0.04843 -1.02618 D51 -3.08801 -0.00010 0.00000 0.05920 0.05909 -3.02892 D52 2.93317 -0.00007 0.00000 0.06955 0.06948 3.00265 D53 0.72878 0.00007 0.00000 0.06266 0.06272 0.79151 D54 -1.28462 0.00017 0.00000 0.07350 0.07339 -1.21123 D55 0.06077 -0.00006 0.00000 -0.09030 -0.09025 -0.02948 D56 2.26037 -0.00012 0.00000 -0.08293 -0.08301 2.17736 D57 -1.97899 -0.00016 0.00000 -0.09318 -0.09308 -2.07207 D58 -2.14155 0.00000 0.00000 -0.09683 -0.09668 -2.23824 D59 0.05805 -0.00006 0.00000 -0.08945 -0.08945 -0.03140 D60 2.10187 -0.00010 0.00000 -0.09970 -0.09951 2.00236 D61 2.10588 -0.00004 0.00000 -0.09969 -0.09973 2.00615 D62 -1.97771 -0.00010 0.00000 -0.09232 -0.09249 -2.07020 D63 0.06612 -0.00013 0.00000 -0.10257 -0.10256 -0.03644 D64 0.11263 0.00016 0.00000 0.02629 0.02636 0.13899 D65 -3.04561 0.00004 0.00000 0.02629 0.02633 -3.01928 D66 -0.09669 -0.00016 0.00000 -0.04451 -0.04442 -0.14111 D67 3.06201 -0.00001 0.00000 -0.03843 -0.03833 3.02368 Item Value Threshold Converged? Maximum Force 0.000624 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.221148 0.001800 NO RMS Displacement 0.059193 0.001200 NO Predicted change in Energy=-1.999435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.865204 1.109539 1.267384 2 1 0 -1.352723 1.484506 2.132443 3 6 0 -3.260964 1.050683 1.267129 4 1 0 -3.801669 1.382507 2.132796 5 6 0 -3.308842 2.887189 -0.757363 6 1 0 -3.960552 3.380929 -0.077810 7 6 0 -1.936679 2.931684 -0.750769 8 1 0 -1.320139 3.473594 -0.074161 9 6 0 -1.197415 0.973506 0.079942 10 1 0 -0.144730 1.180347 0.025698 11 6 0 -3.919653 0.863396 0.081758 12 1 0 -4.986795 0.977655 0.037699 13 6 0 -1.743577 0.036512 -0.983213 14 1 0 -1.339361 0.264240 -1.958137 15 1 0 -1.372120 -0.949002 -0.723588 16 6 0 -3.301169 -0.010497 -0.999947 17 1 0 -3.701547 0.223051 -1.974089 18 1 0 -3.619621 -1.025016 -0.784311 19 6 0 -1.465341 2.681914 -2.132531 20 6 0 -3.754413 2.613159 -2.144876 21 8 0 -0.369533 2.683566 -2.599630 22 8 0 -4.846229 2.546430 -2.616846 23 8 0 -2.598925 2.390456 -2.893964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073110 0.000000 3 C 1.397000 2.139709 0.000000 4 H 2.138538 2.451069 1.073242 0.000000 5 C 3.056752 3.760970 2.733791 3.295446 0.000000 6 H 3.370347 3.909272 2.779988 2.984244 1.063154 7 C 2.719975 3.278451 3.060034 3.767371 1.372900 8 H 2.772290 2.970965 3.381768 3.924448 2.183020 9 C 1.369111 2.120849 2.381932 3.341202 2.970082 10 H 2.122929 2.447475 3.356915 4.225391 3.679416 11 C 2.384754 3.343682 1.368960 2.118998 2.274413 12 H 3.357655 4.225083 2.120218 2.440873 2.663450 13 C 2.496271 3.457856 2.897421 3.969504 3.259974 14 H 3.375652 4.268732 3.835804 4.904000 3.492933 15 H 2.905976 3.752233 3.395501 4.415606 4.297488 16 C 2.908138 3.980370 2.503468 3.464829 2.907833 17 H 3.829512 4.896105 3.374104 4.268591 2.955042 18 H 3.441476 4.465869 2.940335 3.786664 3.924622 19 C 3.767184 4.431306 4.176465 5.033875 2.309052 20 C 4.180131 5.033629 3.785049 4.451428 1.482841 21 O 4.434906 4.979651 5.096912 5.989004 3.474903 22 O 5.102784 5.990660 4.453716 5.000492 2.436668 23 O 4.415417 5.257236 4.421310 5.266011 2.305600 6 7 8 9 10 6 H 0.000000 7 C 2.179623 0.000000 8 H 2.642040 1.063761 0.000000 9 C 3.668173 2.251900 2.507837 0.000000 10 H 4.406106 2.623197 2.578864 1.074184 0.000000 11 C 2.522917 2.983806 3.687128 2.724464 3.788620 12 H 2.615768 3.707171 4.436957 3.789617 4.846320 13 C 4.113376 2.910900 3.580392 1.518733 2.209654 14 H 4.485535 2.988274 3.721517 2.162631 2.490381 15 H 5.085796 3.921631 4.470326 2.090986 2.569444 16 C 3.575877 3.252745 4.113448 2.561290 3.526070 17 H 3.692580 3.456582 4.454981 3.324590 4.191241 18 H 4.475235 4.299871 5.101904 3.257008 4.194593 19 C 3.307050 1.481151 2.210142 2.808110 2.942222 20 C 2.214662 2.312822 3.309667 3.765171 4.449061 21 O 4.443119 2.436349 2.811724 3.284784 3.033571 22 O 2.815585 3.477951 4.445019 4.802145 5.563570 23 O 3.281126 2.307548 3.280209 3.579957 4.001482 11 12 13 14 15 11 C 0.000000 12 H 1.074145 0.000000 13 C 2.559923 3.527956 0.000000 14 H 3.343361 4.218541 1.079688 0.000000 15 H 3.228513 4.166226 1.084723 1.731225 0.000000 16 C 1.521939 2.212349 1.558392 2.200522 2.162961 17 H 2.164283 2.503713 2.202334 2.362598 2.892005 18 H 2.099094 2.560382 2.164704 2.870476 2.249606 19 C 3.772762 4.473816 2.897671 2.427228 3.895814 20 C 2.836701 2.992870 3.468722 3.374132 4.514905 21 O 4.806892 5.584330 3.392300 2.684255 4.209545 22 O 3.312644 3.086652 4.312180 4.235612 5.279385 23 O 3.595992 4.036406 3.150181 2.642550 4.167441 16 17 18 19 20 16 C 0.000000 17 H 1.078795 0.000000 18 H 1.084969 1.726255 0.000000 19 C 3.449941 3.327420 4.494436 0.000000 20 C 2.898252 2.396785 3.886595 2.290137 0.000000 21 O 4.290858 4.189004 5.254716 1.191210 3.416017 22 O 3.396976 2.668618 4.197377 3.418087 1.191332 23 O 3.137678 2.599921 4.142211 1.396331 1.394949 21 22 23 21 O 0.000000 22 O 4.478829 0.000000 23 O 2.267760 2.269692 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291670 0.693717 -0.652089 2 1 0 -2.843169 1.219130 -1.407970 3 6 0 -2.296328 -0.703251 -0.643921 4 1 0 -2.851362 -1.231892 -1.395136 5 6 0 0.389544 -0.686017 -1.153244 6 1 0 0.079789 -1.319854 -1.948604 7 6 0 0.381738 0.686861 -1.153194 8 1 0 0.076153 1.322184 -1.949794 9 6 0 -1.362394 1.356304 0.104146 10 1 0 -1.227671 2.415654 -0.012036 11 6 0 -1.371008 -1.368125 0.114879 12 1 0 -1.254042 -2.430551 0.008304 13 6 0 -0.934673 0.777337 1.441457 14 1 0 0.008105 1.189390 1.768731 15 1 0 -1.677321 1.113660 2.156989 16 6 0 -0.916098 -0.780943 1.443251 17 1 0 0.043949 -1.172772 1.740872 18 1 0 -1.623597 -1.135122 2.185653 19 6 0 1.421003 1.149098 -0.204472 20 6 0 1.438029 -1.140972 -0.208514 21 8 0 1.799914 2.244291 0.071136 22 8 0 1.825909 -2.234453 0.061892 23 8 0 1.939216 0.005927 0.407373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2001150 0.9069972 0.6907858 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.2094759589 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999451 0.020275 -0.001515 -0.026169 Ang= 3.80 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603440775 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0019 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 0.000718946 0.000281780 0.000097529 2 1 -0.000109965 -0.000101030 0.000130937 3 6 -0.000937089 0.000591338 0.000222917 4 1 0.000064661 -0.000487054 0.000204366 5 6 -0.000149086 0.000601858 -0.000632676 6 1 -0.000318226 -0.000115990 -0.000064930 7 6 -0.000476022 -0.000243216 -0.001102288 8 1 -0.000419565 -0.000315089 0.000140086 9 6 0.001294901 -0.000299425 0.000001813 10 1 -0.000074166 -0.000116402 0.000326679 11 6 0.000160524 -0.001709057 -0.001311437 12 1 0.000198131 0.000838188 -0.000371289 13 6 -0.000073796 -0.000508766 -0.000405826 14 1 -0.000409959 0.000142099 0.000508213 15 1 -0.000058088 -0.000211243 -0.000201870 16 6 -0.000923618 -0.000016843 0.001434700 17 1 0.000480952 0.000365842 0.000189736 18 1 0.000405757 0.000020032 0.000632550 19 6 -0.000432924 0.000439977 -0.000657828 20 6 0.000287186 -0.000212898 0.002994659 21 8 -0.000276069 -0.000294510 0.000191934 22 8 0.000843700 0.000061560 -0.000631938 23 8 0.000203816 0.001288848 -0.001696038 ------------------------------------------------------------------- Cartesian Forces: Max 0.002994659 RMS 0.000691454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001766155 RMS 0.000615470 Search for a saddle point. Step number 61 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 25 28 30 37 38 41 43 44 45 46 48 49 50 51 52 53 54 56 57 58 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.10729 0.00161 0.00566 0.01115 0.01290 Eigenvalues --- 0.01620 0.02069 0.02087 0.02457 0.03027 Eigenvalues --- 0.03395 0.03937 0.04154 0.04543 0.04787 Eigenvalues --- 0.04954 0.05310 0.05484 0.05539 0.06420 Eigenvalues --- 0.07268 0.07663 0.08040 0.08806 0.08994 Eigenvalues --- 0.09634 0.10597 0.11368 0.13216 0.13608 Eigenvalues --- 0.14353 0.16634 0.18263 0.19319 0.21323 Eigenvalues --- 0.22364 0.22975 0.25335 0.25945 0.28068 Eigenvalues --- 0.29214 0.30984 0.33265 0.34222 0.35597 Eigenvalues --- 0.38008 0.38164 0.38836 0.39858 0.39933 Eigenvalues --- 0.40101 0.40412 0.40593 0.40706 0.40871 Eigenvalues --- 0.43571 0.47177 0.51604 0.56339 0.64693 Eigenvalues --- 0.70922 0.81333 0.89690 Eigenvectors required to have negative eigenvalues: R8 R7 D8 D42 R2 1 0.65094 -0.18660 0.18246 -0.17671 0.17334 D19 R3 D49 D16 D38 1 0.16344 -0.14661 0.14661 -0.14514 -0.14210 RFO step: Lambda0=3.866343472D-05 Lambda=-3.55958723D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01463475 RMS(Int)= 0.00014438 Iteration 2 RMS(Cart)= 0.00016010 RMS(Int)= 0.00002930 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02788 0.00002 0.00000 0.00007 0.00007 2.02796 R2 2.63995 0.00104 0.00000 0.00090 0.00092 2.64086 R3 2.58724 0.00021 0.00000 0.00208 0.00210 2.58934 R4 2.02813 -0.00002 0.00000 -0.00018 -0.00018 2.02796 R5 2.58696 0.00069 0.00000 0.00224 0.00223 2.58919 R6 2.00907 0.00010 0.00000 0.00029 0.00029 2.00936 R7 2.59441 -0.00075 0.00000 0.00058 0.00060 2.59501 R8 4.29802 0.00142 0.00000 -0.02412 -0.02412 4.27389 R9 2.80216 -0.00099 0.00000 -0.00274 -0.00274 2.79943 R10 2.01022 -0.00031 0.00000 -0.00083 -0.00083 2.00939 R11 2.79897 0.00048 0.00000 0.00064 0.00065 2.79962 R12 2.02991 -0.00011 0.00000 -0.00038 -0.00038 2.02953 R13 2.86999 0.00052 0.00000 0.00035 0.00035 2.87034 R14 2.02984 -0.00009 0.00000 -0.00033 -0.00033 2.02951 R15 2.87605 -0.00157 0.00000 -0.00633 -0.00634 2.86970 R16 2.04031 -0.00058 0.00000 -0.00143 -0.00143 2.03889 R17 2.04983 0.00012 0.00000 0.00007 0.00007 2.04990 R18 2.94493 0.00022 0.00000 0.00079 0.00078 2.94571 R19 2.03863 -0.00027 0.00000 0.00024 0.00024 2.03887 R20 2.05029 -0.00001 0.00000 -0.00036 -0.00036 2.04993 R21 2.25106 -0.00033 0.00000 -0.00019 -0.00019 2.25087 R22 2.63868 -0.00074 0.00000 -0.00157 -0.00159 2.63709 R23 2.25129 -0.00053 0.00000 -0.00043 -0.00043 2.25087 R24 2.63607 0.00018 0.00000 0.00141 0.00140 2.63747 A1 2.08519 -0.00015 0.00000 -0.00160 -0.00159 2.08360 A2 2.09548 0.00021 0.00000 0.00038 0.00038 2.09586 A3 2.07485 0.00004 0.00000 0.00182 0.00181 2.07666 A4 2.08310 -0.00021 0.00000 0.00040 0.00041 2.08351 A5 2.07905 0.00049 0.00000 -0.00209 -0.00212 2.07693 A6 2.09244 -0.00015 0.00000 0.00328 0.00329 2.09573 A7 2.20750 0.00074 0.00000 0.00199 0.00198 2.20948 A8 1.58359 -0.00130 0.00000 -0.00611 -0.00609 1.57749 A9 2.09407 -0.00018 0.00000 -0.00440 -0.00438 2.08970 A10 1.87075 0.00046 0.00000 0.00319 0.00319 1.87394 A11 1.88684 -0.00076 0.00000 -0.00181 -0.00187 1.88496 A12 1.67105 0.00148 0.00000 0.01331 0.01331 1.68436 A13 2.21285 -0.00029 0.00000 -0.00361 -0.00360 2.20925 A14 1.88400 0.00035 0.00000 0.00119 0.00116 1.88516 A15 2.08845 -0.00018 0.00000 0.00070 0.00070 2.08915 A16 2.09747 0.00017 0.00000 -0.00218 -0.00217 2.09529 A17 2.08637 -0.00086 0.00000 0.00097 0.00091 2.08729 A18 2.02180 0.00065 0.00000 0.00253 0.00257 2.02437 A19 1.63936 0.00038 0.00000 0.00456 0.00459 1.64395 A20 2.09323 0.00014 0.00000 0.00187 0.00188 2.09511 A21 2.09260 -0.00090 0.00000 -0.00501 -0.00508 2.08752 A22 1.72847 -0.00165 0.00000 -0.01350 -0.01351 1.71496 A23 1.71082 0.00167 0.00000 0.00930 0.00930 1.72012 A24 2.02156 0.00058 0.00000 0.00290 0.00295 2.02451 A25 1.94694 -0.00001 0.00000 -0.00253 -0.00249 1.94445 A26 1.84402 -0.00003 0.00000 0.00588 0.00590 1.84992 A27 1.96661 0.00029 0.00000 -0.00136 -0.00148 1.96513 A28 1.85412 0.00010 0.00000 0.00096 0.00095 1.85506 A29 1.95073 -0.00015 0.00000 -0.00247 -0.00246 1.94826 A30 1.89382 -0.00023 0.00000 0.00028 0.00032 1.89414 A31 1.96191 0.00079 0.00000 0.00327 0.00315 1.96506 A32 1.94622 -0.00036 0.00000 -0.00232 -0.00228 1.94393 A33 1.85082 -0.00013 0.00000 -0.00059 -0.00054 1.85028 A34 1.95423 -0.00014 0.00000 -0.00574 -0.00570 1.94853 A35 1.89593 -0.00066 0.00000 -0.00179 -0.00175 1.89417 A36 1.84727 0.00047 0.00000 0.00776 0.00775 1.85502 A37 2.28937 -0.00010 0.00000 -0.00135 -0.00132 2.28805 A38 1.86040 0.00021 0.00000 0.00145 0.00139 1.86179 A39 2.13326 -0.00011 0.00000 -0.00011 -0.00008 2.13318 A40 2.28688 0.00036 0.00000 0.00134 0.00137 2.28825 A41 1.85780 0.00128 0.00000 0.00419 0.00412 1.86192 A42 2.13822 -0.00163 0.00000 -0.00539 -0.00536 2.13286 A43 1.92444 -0.00102 0.00000 -0.00107 -0.00120 1.92324 D1 0.00093 -0.00027 0.00000 -0.00052 -0.00051 0.00042 D2 2.88773 0.00025 0.00000 0.00694 0.00695 2.89468 D3 -2.89041 -0.00076 0.00000 -0.00321 -0.00324 -2.89365 D4 -0.00361 -0.00024 0.00000 0.00424 0.00423 0.00062 D5 0.06959 -0.00013 0.00000 -0.00445 -0.00443 0.06516 D6 2.78136 -0.00009 0.00000 -0.00037 -0.00036 2.78100 D7 2.95942 0.00031 0.00000 -0.00202 -0.00197 2.95745 D8 -0.61200 0.00035 0.00000 0.00206 0.00210 -0.60989 D9 -1.17119 -0.00177 0.00000 -0.00518 -0.00520 -1.17638 D10 -2.96499 -0.00009 0.00000 0.00750 0.00747 -2.95751 D11 0.60184 0.00025 0.00000 0.00749 0.00744 0.60928 D12 1.71422 -0.00125 0.00000 0.00189 0.00189 1.71612 D13 -0.07957 0.00042 0.00000 0.01456 0.01456 -0.06501 D14 -2.79593 0.00076 0.00000 0.01455 0.01452 -2.78141 D15 -0.01299 0.00028 0.00000 0.01240 0.01242 -0.00057 D16 -2.68474 0.00056 0.00000 0.01583 0.01584 -2.66890 D17 -1.83166 0.00126 0.00000 0.01692 0.01692 -1.81475 D18 1.77977 0.00154 0.00000 0.02034 0.02034 1.80011 D19 2.66776 -0.00029 0.00000 0.00141 0.00142 2.66918 D20 -0.00399 -0.00001 0.00000 0.00484 0.00484 0.00085 D21 -1.24114 0.00005 0.00000 -0.00019 -0.00020 -1.24134 D22 0.87342 -0.00001 0.00000 0.00038 0.00038 0.87380 D23 2.93113 0.00062 0.00000 0.00247 0.00246 2.93358 D24 1.00651 0.00045 0.00000 0.00031 0.00030 1.00681 D25 3.12107 0.00038 0.00000 0.00088 0.00088 3.12195 D26 -1.10441 0.00101 0.00000 0.00297 0.00296 -1.10146 D27 2.94352 0.00028 0.00000 0.00402 0.00403 2.94755 D28 -1.22510 0.00022 0.00000 0.00459 0.00461 -1.22049 D29 0.83260 0.00085 0.00000 0.00668 0.00668 0.83929 D30 -0.36415 0.00022 0.00000 -0.02026 -0.02024 -0.38438 D31 2.80338 -0.00044 0.00000 -0.02673 -0.02671 2.77666 D32 -3.08020 0.00044 0.00000 -0.01205 -0.01205 -3.09225 D33 0.08733 -0.00021 0.00000 -0.01852 -0.01853 0.06880 D34 1.27959 -0.00045 0.00000 -0.02021 -0.02021 1.25938 D35 -1.83607 -0.00110 0.00000 -0.02667 -0.02669 -1.86276 D36 3.07961 -0.00003 0.00000 0.01175 0.01176 3.09137 D37 -0.08073 0.00023 0.00000 0.01050 0.01052 -0.07021 D38 0.36844 0.00028 0.00000 0.01627 0.01628 0.38473 D39 -2.79189 0.00053 0.00000 0.01503 0.01504 -2.77685 D40 2.80467 -0.00010 0.00000 -0.02722 -0.02721 2.77746 D41 -1.47117 0.00000 0.00000 -0.02401 -0.02398 -1.49515 D42 0.59389 -0.00013 0.00000 -0.02073 -0.02070 0.57319 D43 -0.74873 -0.00015 0.00000 -0.02442 -0.02442 -0.77315 D44 1.25862 -0.00005 0.00000 -0.02121 -0.02119 1.23743 D45 -2.95951 -0.00019 0.00000 -0.01794 -0.01791 -2.97741 D46 -0.54738 -0.00012 0.00000 -0.02602 -0.02602 -0.57340 D47 -2.75853 -0.00027 0.00000 -0.01905 -0.01903 -2.77755 D48 1.52192 -0.00057 0.00000 -0.02676 -0.02676 1.49517 D49 1.18497 0.00112 0.00000 -0.01621 -0.01624 1.16873 D50 -1.02618 0.00097 0.00000 -0.00924 -0.00924 -1.03542 D51 -3.02892 0.00067 0.00000 -0.01695 -0.01697 -3.04589 D52 3.00265 0.00029 0.00000 -0.02590 -0.02591 2.97674 D53 0.79151 0.00014 0.00000 -0.01892 -0.01891 0.77259 D54 -1.21123 -0.00016 0.00000 -0.02663 -0.02664 -1.23787 D55 -0.02948 0.00014 0.00000 0.02974 0.02976 0.00028 D56 2.17736 0.00018 0.00000 0.02461 0.02460 2.20196 D57 -2.07207 0.00026 0.00000 0.02968 0.02969 -2.04237 D58 -2.23824 0.00003 0.00000 0.03628 0.03630 -2.20194 D59 -0.03140 0.00007 0.00000 0.03114 0.03114 -0.00026 D60 2.00236 0.00015 0.00000 0.03621 0.03624 2.03859 D61 2.00615 0.00014 0.00000 0.03636 0.03637 2.04252 D62 -2.07020 0.00017 0.00000 0.03123 0.03121 -2.03899 D63 -0.03644 0.00026 0.00000 0.03630 0.03630 -0.00014 D64 0.13899 -0.00051 0.00000 -0.02309 -0.02306 0.11593 D65 -3.01928 -0.00029 0.00000 -0.02421 -0.02419 -3.04346 D66 -0.14111 0.00040 0.00000 0.02566 0.02568 -0.11543 D67 3.02368 -0.00021 0.00000 0.01977 0.01980 3.04348 Item Value Threshold Converged? Maximum Force 0.001766 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.074490 0.001800 NO RMS Displacement 0.014625 0.001200 NO Predicted change in Energy=-1.631716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866394 1.104518 1.271182 2 1 0 -1.353991 1.472836 2.139187 3 6 0 -3.263027 1.055815 1.268632 4 1 0 -3.802933 1.387818 2.134613 5 6 0 -3.309134 2.877443 -0.762343 6 1 0 -3.963390 3.369010 -0.083422 7 6 0 -1.936748 2.924886 -0.756282 8 1 0 -1.324217 3.460730 -0.071935 9 6 0 -1.194994 0.964877 0.084914 10 1 0 -0.141245 1.166599 0.036341 11 6 0 -3.918998 0.869188 0.080288 12 1 0 -4.984060 0.997021 0.028231 13 6 0 -1.744580 0.035133 -0.983099 14 1 0 -1.353829 0.280958 -1.958280 15 1 0 -1.365325 -0.952526 -0.743511 16 6 0 -3.302418 -0.019663 -0.985481 17 1 0 -3.706767 0.198422 -1.961705 18 1 0 -3.612114 -1.031590 -0.747083 19 6 0 -1.464423 2.698230 -2.142053 20 6 0 -3.752093 2.617967 -2.151942 21 8 0 -0.367112 2.699977 -2.605350 22 8 0 -4.842585 2.542826 -2.625141 23 8 0 -2.596822 2.429875 -2.912149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073149 0.000000 3 C 1.397485 2.139204 0.000000 4 H 2.139149 2.450422 1.073149 0.000000 5 C 3.059409 3.770197 2.728610 3.294720 0.000000 6 H 3.370500 3.917197 2.769373 2.978347 1.063308 7 C 2.725674 3.291170 3.058221 3.768621 1.373219 8 H 2.765801 2.973495 3.367450 3.912781 2.181005 9 C 1.370222 2.122108 2.384579 3.343874 2.974112 10 H 2.122457 2.446731 3.358025 4.226067 3.687872 11 C 2.384700 3.344058 1.370142 2.121957 2.261648 12 H 3.358024 4.226102 2.122264 2.446350 2.639389 13 C 2.498040 3.459512 2.901339 3.973249 3.251967 14 H 3.372002 4.267295 3.828629 4.896430 3.463411 15 H 2.922582 3.767287 3.418103 4.438777 4.295045 16 C 2.901462 3.973346 2.497845 3.459264 2.905695 17 H 3.828778 4.896632 3.371513 4.266583 2.962049 18 H 3.418170 4.438674 2.922709 3.767509 3.920787 19 C 3.788360 4.454526 4.191094 5.047344 2.310558 20 C 4.190963 5.047377 3.792075 4.459867 1.481394 21 O 4.452059 4.999044 5.108554 5.999490 3.476156 22 O 5.109576 6.001166 4.457316 5.007013 2.435869 23 O 4.448636 5.289287 4.450932 5.292486 2.308544 6 7 8 9 10 6 H 0.000000 7 C 2.181116 0.000000 8 H 2.640791 1.063322 0.000000 9 C 3.670451 2.258195 2.504113 0.000000 10 H 4.412907 2.635081 2.583444 1.073982 0.000000 11 C 2.505570 2.975745 3.670443 2.725688 3.789697 12 H 2.584679 3.690289 4.412975 3.789627 4.845790 13 C 4.104544 2.905004 3.569544 1.518921 2.211370 14 H 4.456565 2.962254 3.697313 2.160466 2.496644 15 H 5.085404 3.919312 4.464250 2.095646 2.568507 16 C 3.568432 3.253914 4.106213 2.560528 3.527656 17 H 3.694108 3.466932 4.459869 3.329430 4.200298 18 H 4.464205 4.296584 5.086377 3.243542 4.182430 19 C 3.306471 1.481494 2.210532 2.834869 2.973566 20 C 2.210767 2.310313 3.306246 3.778225 4.464670 21 O 4.443078 2.435856 2.813003 3.306581 3.062808 22 O 2.813521 3.475988 4.443008 4.810326 5.574951 23 O 3.278900 2.308354 3.278567 3.618526 4.039718 11 12 13 14 15 11 C 0.000000 12 H 1.073969 0.000000 13 C 2.560183 3.527358 0.000000 14 H 3.328944 4.199709 1.078932 0.000000 15 H 3.243229 4.182292 1.084761 1.731265 0.000000 16 C 1.518582 2.211149 1.558804 2.198570 2.163588 17 H 2.159792 2.495814 2.198752 2.354388 2.879415 18 H 2.095633 2.568777 2.163628 2.879172 2.248183 19 C 3.782742 4.471252 2.917833 2.426769 3.910723 20 C 2.840588 2.983013 3.473807 3.354219 4.519819 21 O 4.814596 5.581399 3.410353 2.691460 4.219437 22 O 3.312615 3.074071 4.310738 4.210958 5.277248 23 O 3.624717 4.049422 3.190978 2.659463 4.202406 16 17 18 19 20 16 C 0.000000 17 H 1.078921 0.000000 18 H 1.084777 1.731241 0.000000 19 C 3.478912 3.362986 4.524387 0.000000 20 C 2.918892 2.427436 3.913118 2.289099 0.000000 21 O 4.316994 4.222008 5.282782 1.191108 3.416197 22 O 3.409831 2.688207 4.221091 3.416066 1.191107 23 O 3.195333 2.667340 4.207145 1.395490 1.395688 21 22 23 21 O 0.000000 22 O 4.478274 0.000000 23 O 2.266867 2.266844 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296128 0.704002 -0.653946 2 1 0 -2.848709 1.233605 -1.406158 3 6 0 -2.300045 -0.693474 -0.656807 4 1 0 -2.855293 -1.216802 -1.411443 5 6 0 0.385197 -0.686312 -1.141297 6 1 0 0.074495 -1.319303 -1.937167 7 6 0 0.385805 0.686907 -1.140000 8 1 0 0.076061 1.321487 -1.934997 9 6 0 -1.369163 1.363804 0.109537 10 1 0 -1.236643 2.423716 -0.002102 11 6 0 -1.377468 -1.361867 0.104370 12 1 0 -1.251221 -2.422043 -0.011808 13 6 0 -0.940500 0.776267 1.443018 14 1 0 0.013033 1.170251 1.758684 15 1 0 -1.668063 1.121863 2.169600 16 6 0 -0.945512 -0.782526 1.439986 17 1 0 0.005436 -1.184120 1.753821 18 1 0 -1.675193 -1.126304 2.165328 19 6 0 1.439669 1.143649 -0.204275 20 6 0 1.437857 -1.145449 -0.205546 21 8 0 1.819592 2.237880 0.073313 22 8 0 1.816355 -2.240393 0.071170 23 8 0 1.970031 -0.001531 0.391267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025211 0.9002232 0.6861114 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1950635548 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000710 0.001061 0.002274 Ang= -0.30 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603589964 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0019 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 -0.000076963 -0.000056457 -0.000000744 2 1 0.000003237 -0.000002174 -0.000002109 3 6 0.000014878 -0.000004018 0.000011731 4 1 0.000001449 -0.000015688 0.000008261 5 6 -0.000085802 -0.000113339 0.000123446 6 1 0.000004012 0.000040777 -0.000034868 7 6 0.000138171 0.000007425 0.000098684 8 1 -0.000016785 0.000058197 -0.000030432 9 6 -0.000063293 0.000067805 -0.000054495 10 1 0.000003956 -0.000020806 -0.000014123 11 6 0.000079733 0.000135153 0.000031718 12 1 -0.000000330 0.000025814 -0.000032720 13 6 -0.000022966 0.000033146 0.000044063 14 1 0.000080539 -0.000028997 -0.000016901 15 1 0.000018179 0.000009433 -0.000031462 16 6 0.000052866 0.000017608 -0.000035422 17 1 -0.000075799 -0.000049081 -0.000059613 18 1 -0.000019992 0.000007622 -0.000020744 19 6 -0.000135818 0.000018148 -0.000067499 20 6 0.000099464 0.000023572 -0.000005764 21 8 0.000102994 -0.000002923 -0.000020396 22 8 -0.000109353 -0.000032945 -0.000029053 23 8 0.000007624 -0.000118270 0.000138442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138442 RMS 0.000059310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240025 RMS 0.000051105 Search for a saddle point. Step number 62 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 25 28 30 32 37 38 40 43 44 45 46 48 49 50 51 52 53 54 56 57 58 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.10729 0.00092 0.00566 0.01052 0.01315 Eigenvalues --- 0.01613 0.01956 0.02088 0.02506 0.03022 Eigenvalues --- 0.03360 0.03939 0.04151 0.04533 0.04763 Eigenvalues --- 0.04956 0.05315 0.05512 0.05564 0.06443 Eigenvalues --- 0.07278 0.07645 0.08072 0.08839 0.09014 Eigenvalues --- 0.09662 0.10608 0.11383 0.13219 0.13619 Eigenvalues --- 0.14361 0.16653 0.18292 0.19386 0.21263 Eigenvalues --- 0.22355 0.22834 0.25321 0.26081 0.28131 Eigenvalues --- 0.29259 0.31035 0.33252 0.34145 0.35554 Eigenvalues --- 0.38018 0.38165 0.38828 0.39856 0.39933 Eigenvalues --- 0.40100 0.40410 0.40593 0.40704 0.40866 Eigenvalues --- 0.43534 0.47223 0.51587 0.56206 0.64478 Eigenvalues --- 0.70844 0.81343 0.89760 Eigenvectors required to have negative eigenvalues: R8 R7 D8 D42 R2 1 0.63376 -0.18695 0.18512 -0.17735 0.17518 D19 D49 R3 D38 D16 1 0.16476 0.15078 -0.14920 -0.14724 -0.14546 RFO step: Lambda0=2.281680700D-07 Lambda=-2.88338620D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00347938 RMS(Int)= 0.00000374 Iteration 2 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02796 0.00000 0.00000 0.00001 0.00001 2.02796 R2 2.64086 -0.00007 0.00000 0.00023 0.00023 2.64109 R3 2.58934 0.00003 0.00000 -0.00040 -0.00040 2.58895 R4 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R5 2.58919 -0.00005 0.00000 -0.00017 -0.00017 2.58903 R6 2.00936 -0.00001 0.00000 0.00001 0.00001 2.00937 R7 2.59501 0.00009 0.00000 -0.00016 -0.00016 2.59485 R8 4.27389 -0.00017 0.00000 -0.00250 -0.00250 4.27139 R9 2.79943 -0.00003 0.00000 0.00007 0.00007 2.79950 R10 2.00939 0.00000 0.00000 -0.00003 -0.00003 2.00936 R11 2.79962 0.00002 0.00000 -0.00009 -0.00009 2.79953 R12 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02952 R13 2.87034 -0.00004 0.00000 -0.00025 -0.00025 2.87010 R14 2.02951 0.00000 0.00000 0.00002 0.00002 2.02952 R15 2.86970 0.00010 0.00000 0.00046 0.00046 2.87017 R16 2.03889 0.00004 0.00000 0.00009 0.00009 2.03898 R17 2.04990 -0.00001 0.00000 0.00003 0.00003 2.04994 R18 2.94571 0.00001 0.00000 0.00003 0.00003 2.94575 R19 2.03887 0.00007 0.00000 0.00008 0.00008 2.03894 R20 2.04993 -0.00001 0.00000 -0.00002 -0.00002 2.04991 R21 2.25087 0.00010 0.00000 0.00014 0.00014 2.25101 R22 2.63709 -0.00002 0.00000 0.00015 0.00015 2.63725 R23 2.25087 0.00011 0.00000 0.00014 0.00014 2.25101 R24 2.63747 -0.00003 0.00000 -0.00032 -0.00032 2.63715 A1 2.08360 -0.00001 0.00000 -0.00014 -0.00014 2.08346 A2 2.09586 -0.00002 0.00000 0.00002 0.00002 2.09589 A3 2.07666 0.00003 0.00000 0.00012 0.00012 2.07678 A4 2.08351 0.00002 0.00000 0.00002 0.00002 2.08353 A5 2.07693 -0.00005 0.00000 -0.00018 -0.00018 2.07675 A6 2.09573 0.00003 0.00000 0.00012 0.00012 2.09585 A7 2.20948 -0.00005 0.00000 -0.00002 -0.00002 2.20946 A8 1.57749 0.00011 0.00000 0.00248 0.00248 1.57997 A9 2.08970 0.00001 0.00000 -0.00012 -0.00011 2.08958 A10 1.87394 0.00009 0.00000 0.00057 0.00057 1.87451 A11 1.88496 0.00004 0.00000 0.00013 0.00013 1.88510 A12 1.68436 -0.00024 0.00000 -0.00361 -0.00361 1.68076 A13 2.20925 0.00000 0.00000 0.00028 0.00028 2.20953 A14 1.88516 -0.00006 0.00000 -0.00011 -0.00012 1.88504 A15 2.08915 0.00006 0.00000 0.00059 0.00059 2.08974 A16 2.09529 0.00000 0.00000 0.00011 0.00011 2.09540 A17 2.08729 0.00004 0.00000 0.00009 0.00009 2.08738 A18 2.02437 -0.00005 0.00000 0.00000 0.00000 2.02437 A19 1.64395 0.00006 0.00000 -0.00016 -0.00016 1.64379 A20 2.09511 0.00000 0.00000 0.00034 0.00034 2.09545 A21 2.08752 0.00005 0.00000 -0.00006 -0.00006 2.08747 A22 1.71496 0.00002 0.00000 -0.00121 -0.00121 1.71375 A23 1.72012 -0.00010 0.00000 0.00142 0.00142 1.72154 A24 2.02451 -0.00004 0.00000 -0.00030 -0.00030 2.02422 A25 1.94445 -0.00001 0.00000 -0.00007 -0.00007 1.94438 A26 1.84992 0.00001 0.00000 -0.00011 -0.00011 1.84981 A27 1.96513 -0.00004 0.00000 -0.00015 -0.00015 1.96498 A28 1.85506 -0.00004 0.00000 -0.00050 -0.00050 1.85456 A29 1.94826 0.00006 0.00000 0.00083 0.00083 1.94909 A30 1.89414 0.00002 0.00000 -0.00007 -0.00007 1.89407 A31 1.96506 -0.00002 0.00000 0.00004 0.00004 1.96509 A32 1.94393 0.00001 0.00000 0.00058 0.00058 1.94451 A33 1.85028 0.00000 0.00000 -0.00056 -0.00056 1.84971 A34 1.94853 0.00002 0.00000 0.00045 0.00045 1.94898 A35 1.89417 0.00003 0.00000 -0.00012 -0.00012 1.89406 A36 1.85502 -0.00003 0.00000 -0.00050 -0.00050 1.85452 A37 2.28805 -0.00002 0.00000 0.00014 0.00014 2.28819 A38 1.86179 -0.00001 0.00000 -0.00004 -0.00004 1.86175 A39 2.13318 0.00003 0.00000 -0.00011 -0.00011 2.13307 A40 2.28825 0.00001 0.00000 -0.00010 -0.00010 2.28815 A41 1.86192 -0.00004 0.00000 -0.00020 -0.00020 1.86172 A42 2.13286 0.00004 0.00000 0.00028 0.00028 2.13314 A43 1.92324 0.00006 0.00000 0.00001 0.00001 1.92325 D1 0.00042 0.00000 0.00000 -0.00088 -0.00088 -0.00046 D2 2.89468 0.00000 0.00000 -0.00106 -0.00106 2.89363 D3 -2.89365 0.00002 0.00000 -0.00087 -0.00087 -2.89452 D4 0.00062 0.00002 0.00000 -0.00105 -0.00105 -0.00043 D5 0.06516 0.00001 0.00000 -0.00033 -0.00033 0.06483 D6 2.78100 -0.00002 0.00000 0.00022 0.00022 2.78122 D7 2.95745 -0.00001 0.00000 -0.00036 -0.00036 2.95709 D8 -0.60989 -0.00004 0.00000 0.00019 0.00019 -0.60971 D9 -1.17638 0.00006 0.00000 -0.00106 -0.00106 -1.17744 D10 -2.95751 0.00000 0.00000 0.00040 0.00040 -2.95712 D11 0.60928 -0.00001 0.00000 0.00049 0.00049 0.60977 D12 1.71612 0.00006 0.00000 -0.00125 -0.00125 1.71486 D13 -0.06501 0.00000 0.00000 0.00020 0.00020 -0.06481 D14 -2.78141 -0.00001 0.00000 0.00030 0.00030 -2.78111 D15 -0.00057 0.00000 0.00000 0.00028 0.00028 -0.00030 D16 -2.66890 -0.00001 0.00000 -0.00155 -0.00155 -2.67045 D17 -1.81475 -0.00019 0.00000 -0.00353 -0.00353 -1.81828 D18 1.80011 -0.00020 0.00000 -0.00535 -0.00535 1.79476 D19 2.66918 0.00003 0.00000 0.00024 0.00024 2.66942 D20 0.00085 0.00001 0.00000 -0.00158 -0.00158 -0.00073 D21 -1.24134 -0.00002 0.00000 0.00331 0.00331 -1.23803 D22 0.87380 -0.00001 0.00000 0.00342 0.00342 0.87722 D23 2.93358 -0.00007 0.00000 0.00316 0.00315 2.93674 D24 1.00681 -0.00001 0.00000 0.00445 0.00445 1.01125 D25 3.12195 0.00001 0.00000 0.00455 0.00455 3.12650 D26 -1.10146 -0.00005 0.00000 0.00429 0.00429 -1.09716 D27 2.94755 -0.00003 0.00000 0.00336 0.00336 2.95091 D28 -1.22049 -0.00002 0.00000 0.00346 0.00346 -1.21703 D29 0.83929 -0.00008 0.00000 0.00320 0.00320 0.84249 D30 -0.38438 -0.00002 0.00000 0.00141 0.00141 -0.38297 D31 2.77666 0.00003 0.00000 0.00224 0.00224 2.77890 D32 -3.09225 -0.00002 0.00000 0.00142 0.00142 -3.09083 D33 0.06880 0.00002 0.00000 0.00224 0.00224 0.07104 D34 1.25938 -0.00003 0.00000 0.00218 0.00218 1.26156 D35 -1.86276 0.00001 0.00000 0.00300 0.00300 -1.85976 D36 3.09137 0.00001 0.00000 0.00053 0.00053 3.09190 D37 -0.07021 -0.00004 0.00000 0.00038 0.00038 -0.06983 D38 0.38473 0.00001 0.00000 -0.00106 -0.00106 0.38366 D39 -2.77685 -0.00004 0.00000 -0.00122 -0.00122 -2.77807 D40 2.77746 0.00004 0.00000 0.00188 0.00188 2.77934 D41 -1.49515 0.00000 0.00000 0.00119 0.00119 -1.49396 D42 0.57319 0.00000 0.00000 0.00095 0.00095 0.57414 D43 -0.77315 0.00002 0.00000 0.00244 0.00244 -0.77071 D44 1.23743 -0.00002 0.00000 0.00175 0.00175 1.23917 D45 -2.97741 -0.00002 0.00000 0.00151 0.00151 -2.97591 D46 -0.57340 -0.00002 0.00000 0.00068 0.00068 -0.57272 D47 -2.77755 -0.00003 0.00000 -0.00042 -0.00042 -2.77797 D48 1.49517 0.00000 0.00000 0.00020 0.00020 1.49537 D49 1.16873 0.00000 0.00000 0.00133 0.00133 1.17006 D50 -1.03542 -0.00001 0.00000 0.00023 0.00023 -1.03519 D51 -3.04589 0.00002 0.00000 0.00085 0.00085 -3.04504 D52 2.97674 -0.00003 0.00000 0.00062 0.00062 2.97737 D53 0.77259 -0.00005 0.00000 -0.00047 -0.00047 0.77212 D54 -1.23787 -0.00002 0.00000 0.00014 0.00014 -1.23773 D55 0.00028 0.00000 0.00000 -0.00127 -0.00127 -0.00099 D56 2.20196 0.00001 0.00000 -0.00010 -0.00010 2.20186 D57 -2.04237 0.00000 0.00000 -0.00052 -0.00052 -2.04290 D58 -2.20194 0.00000 0.00000 -0.00172 -0.00172 -2.20365 D59 -0.00026 0.00001 0.00000 -0.00055 -0.00055 -0.00081 D60 2.03859 0.00000 0.00000 -0.00097 -0.00097 2.03763 D61 2.04252 0.00000 0.00000 -0.00154 -0.00154 2.04098 D62 -2.03899 0.00001 0.00000 -0.00037 -0.00037 -2.03936 D63 -0.00014 0.00000 0.00000 -0.00079 -0.00079 -0.00092 D64 0.11593 0.00007 0.00000 0.00109 0.00109 0.11702 D65 -3.04346 0.00002 0.00000 0.00096 0.00096 -3.04251 D66 -0.11543 -0.00006 0.00000 -0.00202 -0.00202 -0.11746 D67 3.04348 -0.00002 0.00000 -0.00128 -0.00128 3.04220 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.011459 0.001800 NO RMS Displacement 0.003480 0.001200 NO Predicted change in Energy=-1.327618D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867468 1.104022 1.271972 2 1 0 -1.356524 1.472314 2.140851 3 6 0 -3.264225 1.055580 1.267181 4 1 0 -3.805455 1.386965 2.132573 5 6 0 -3.308580 2.879153 -0.760230 6 1 0 -3.960992 3.371678 -0.080221 7 6 0 -1.936247 2.925983 -0.757467 8 1 0 -1.321614 3.461917 -0.075099 9 6 0 -1.194155 0.964239 0.087047 10 1 0 -0.140360 1.166072 0.040086 11 6 0 -3.918103 0.870267 0.077580 12 1 0 -4.983005 0.998601 0.023349 13 6 0 -1.742040 0.034847 -0.981961 14 1 0 -1.347943 0.279539 -1.956133 15 1 0 -1.364457 -0.953137 -0.740991 16 6 0 -3.299945 -0.018282 -0.987874 17 1 0 -3.702305 0.200042 -1.964910 18 1 0 -3.611134 -1.029969 -0.750445 19 6 0 -1.467412 2.695626 -2.143762 20 6 0 -3.755145 2.618578 -2.148512 21 8 0 -0.371190 2.695183 -2.609819 22 8 0 -4.846949 2.544775 -2.619077 23 8 0 -2.601952 2.426355 -2.910527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073152 0.000000 3 C 1.397605 2.139227 0.000000 4 H 2.139272 2.450432 1.073149 0.000000 5 C 3.059042 3.769084 2.727230 3.292692 0.000000 6 H 3.369500 3.914587 2.768625 2.976530 1.063313 7 C 2.728166 3.293855 3.059597 3.770258 1.373135 8 H 2.769878 2.978283 3.371337 3.917743 2.181067 9 C 1.370013 2.121937 2.384586 3.343914 2.975830 10 H 2.122332 2.446641 3.358051 4.226135 3.689549 11 C 2.384600 3.343836 1.370054 2.121948 2.260324 12 H 3.358087 4.226061 2.122398 2.446688 2.637076 13 C 2.497815 3.459319 2.901307 3.973189 3.254733 14 H 3.371993 4.267091 3.829378 4.897273 3.468757 15 H 2.921805 3.766682 3.417136 4.437558 4.297258 16 C 2.901458 3.973372 2.497945 3.459401 2.906376 17 H 3.828996 4.896799 3.371984 4.267177 2.963765 18 H 3.418253 4.438950 2.922443 3.767111 3.920824 19 C 3.789522 4.457207 4.189609 5.046393 2.310355 20 C 4.190097 5.046379 3.788262 4.455008 1.481433 21 O 4.454092 5.003514 5.107747 5.999657 3.476073 22 O 5.108163 5.999179 4.452608 5.000341 2.435918 23 O 4.447620 5.289395 4.446445 5.287874 2.308273 6 7 8 9 10 6 H 0.000000 7 C 2.181032 0.000000 8 H 2.640925 1.063308 0.000000 9 C 3.671393 2.261049 2.506179 0.000000 10 H 4.413207 2.637913 2.584479 1.073977 0.000000 11 C 2.506749 2.975067 3.671745 2.725585 3.789492 12 H 2.585871 3.688795 4.414000 3.789541 4.845569 13 C 4.107472 2.906335 3.569869 1.518791 2.211250 14 H 4.461883 2.964214 3.696825 2.160335 2.495814 15 H 5.087498 3.921069 4.465193 2.095466 2.568957 16 C 3.571085 3.252915 4.105939 2.560303 3.527374 17 H 3.698411 3.465203 4.458576 3.329466 4.200081 18 H 4.466105 4.295910 5.086750 3.243461 4.182559 19 C 3.306537 1.481446 2.210842 2.837054 2.978220 20 C 2.210738 2.310388 3.306408 3.780639 4.468378 21 O 4.443331 2.435955 2.813537 3.308553 3.068136 22 O 2.813268 3.476075 4.443079 4.812910 5.578884 23 O 3.278911 2.308345 3.278918 3.620100 4.043991 11 12 13 14 15 11 C 0.000000 12 H 1.073977 0.000000 13 C 2.560431 3.527510 0.000000 14 H 3.330267 4.201081 1.078981 0.000000 15 H 3.242834 4.181793 1.084779 1.730991 0.000000 16 C 1.518826 2.211180 1.558822 2.199212 2.163566 17 H 2.160448 2.496210 2.199118 2.355721 2.879815 18 H 2.095412 2.568245 2.163549 2.879328 2.248010 19 C 3.777854 4.464936 2.916324 2.426305 3.910477 20 C 2.835248 2.974718 3.476939 3.361955 4.522571 21 O 4.809680 5.575015 3.406837 2.686389 4.217740 22 O 3.307369 3.064568 4.315130 4.220644 5.281131 23 O 3.616966 4.039247 3.190318 2.663124 4.202290 16 17 18 19 20 16 C 0.000000 17 H 1.078962 0.000000 18 H 1.084768 1.730944 0.000000 19 C 3.472686 3.354798 4.518509 0.000000 20 C 2.916731 2.426070 3.909888 2.289035 0.000000 21 O 4.309431 4.211646 5.275534 1.191181 3.416112 22 O 3.409297 2.689965 4.218746 3.416130 1.191182 23 O 3.187481 2.657336 4.198878 1.395570 1.395518 21 22 23 21 O 0.000000 22 O 4.478294 0.000000 23 O 2.266935 2.266931 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299067 0.694352 -0.655903 2 1 0 -2.854267 1.218238 -1.410192 3 6 0 -2.296394 -0.703248 -0.653249 4 1 0 -2.849902 -1.232185 -1.405249 5 6 0 0.386661 -0.687115 -1.141855 6 1 0 0.077388 -1.321833 -1.936914 7 6 0 0.385288 0.686019 -1.142791 8 1 0 0.075002 1.319091 -1.938760 9 6 0 -1.375336 1.361563 0.104680 10 1 0 -1.247604 2.421581 -0.011388 11 6 0 -1.369755 -1.364012 0.109495 12 1 0 -1.237975 -2.423970 -0.002531 13 6 0 -0.943467 0.781493 1.440245 14 1 0 0.007339 1.182910 1.754936 15 1 0 -1.673307 1.125411 2.165365 16 6 0 -0.939527 -0.777322 1.442736 17 1 0 0.013574 -1.172800 1.757942 18 1 0 -1.666950 -1.122586 2.169626 19 6 0 1.436433 1.145624 -0.205486 20 6 0 1.439379 -1.143409 -0.204717 21 8 0 1.814075 2.240821 0.071720 22 8 0 1.819982 -2.237470 0.072925 23 8 0 1.967370 0.001958 0.392636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022513 0.9008726 0.6865779 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2828334881 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001256 -0.000058 -0.001264 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603591189 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0019 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 -0.000030274 0.000016270 0.000013330 2 1 0.000004025 -0.000008934 -0.000000559 3 6 0.000025326 -0.000006232 0.000010947 4 1 -0.000000224 0.000006664 -0.000004123 5 6 0.000003022 0.000000316 -0.000014053 6 1 -0.000000052 -0.000002670 0.000003600 7 6 0.000021007 -0.000008718 0.000011859 8 1 0.000000416 0.000002297 -0.000001213 9 6 0.000006384 0.000006074 -0.000013966 10 1 -0.000000452 -0.000001884 -0.000005039 11 6 -0.000012571 0.000007327 0.000008606 12 1 -0.000003443 0.000000312 0.000002940 13 6 -0.000005799 0.000000583 0.000003088 14 1 0.000004468 0.000004685 -0.000003132 15 1 0.000002811 0.000002404 -0.000003495 16 6 -0.000004389 0.000000241 -0.000003825 17 1 0.000001149 0.000004298 -0.000010011 18 1 -0.000000216 -0.000002599 -0.000004176 19 6 0.000001169 0.000002745 -0.000011650 20 6 -0.000024870 -0.000032734 -0.000036824 21 8 -0.000022788 -0.000000324 0.000011375 22 8 0.000027418 0.000005432 0.000017365 23 8 0.000007883 0.000004446 0.000028955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036824 RMS 0.000012014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034186 RMS 0.000009012 Search for a saddle point. Step number 63 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 25 28 30 32 37 38 40 43 44 45 46 48 49 50 51 52 53 54 56 57 58 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.10496 0.00096 0.00607 0.00926 0.01192 Eigenvalues --- 0.01618 0.01902 0.02084 0.02466 0.03007 Eigenvalues --- 0.03373 0.03934 0.04158 0.04525 0.04710 Eigenvalues --- 0.04960 0.05324 0.05461 0.05532 0.06418 Eigenvalues --- 0.07294 0.07648 0.08124 0.08869 0.09008 Eigenvalues --- 0.09698 0.10596 0.11403 0.13219 0.13628 Eigenvalues --- 0.14366 0.16651 0.18317 0.19422 0.21357 Eigenvalues --- 0.22377 0.22794 0.25352 0.26244 0.28146 Eigenvalues --- 0.29338 0.31075 0.33240 0.34135 0.35638 Eigenvalues --- 0.38028 0.38170 0.38822 0.39858 0.39933 Eigenvalues --- 0.40100 0.40408 0.40594 0.40702 0.40871 Eigenvalues --- 0.43473 0.47232 0.51570 0.56101 0.64365 Eigenvalues --- 0.70840 0.81400 0.89808 Eigenvectors required to have negative eigenvalues: R8 D8 R7 D42 R2 1 0.63289 0.18620 -0.18595 -0.18034 0.17416 D19 D49 R3 D38 D16 1 0.16610 0.15081 -0.14919 -0.14769 -0.14426 RFO step: Lambda0=1.063183445D-08 Lambda=-1.39108597D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146940 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R2 2.64109 -0.00002 0.00000 -0.00005 -0.00005 2.64104 R3 2.58895 0.00002 0.00000 0.00004 0.00004 2.58899 R4 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R5 2.58903 0.00001 0.00000 -0.00005 -0.00005 2.58897 R6 2.00937 0.00000 0.00000 -0.00001 -0.00001 2.00937 R7 2.59485 0.00001 0.00000 0.00001 0.00001 2.59486 R8 4.27139 -0.00003 0.00000 0.00095 0.00095 4.27234 R9 2.79950 0.00000 0.00000 0.00003 0.00003 2.79953 R10 2.00936 0.00000 0.00000 0.00001 0.00001 2.00938 R11 2.79953 -0.00001 0.00000 -0.00006 -0.00006 2.79947 R12 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 R13 2.87010 0.00000 0.00000 0.00006 0.00006 2.87016 R14 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 R15 2.87017 0.00001 0.00000 0.00009 0.00009 2.87026 R16 2.03898 0.00001 0.00000 -0.00002 -0.00002 2.03896 R17 2.04994 0.00000 0.00000 -0.00001 -0.00001 2.04992 R18 2.94575 0.00000 0.00000 -0.00003 -0.00003 2.94571 R19 2.03894 0.00001 0.00000 0.00003 0.00003 2.03897 R20 2.04991 0.00000 0.00000 0.00002 0.00002 2.04993 R21 2.25101 -0.00003 0.00000 0.00001 0.00001 2.25101 R22 2.63725 -0.00001 0.00000 -0.00002 -0.00002 2.63723 R23 2.25101 -0.00003 0.00000 0.00000 0.00000 2.25100 R24 2.63715 -0.00001 0.00000 -0.00002 -0.00002 2.63713 A1 2.08346 0.00001 0.00000 0.00004 0.00004 2.08350 A2 2.09589 0.00000 0.00000 -0.00009 -0.00009 2.09580 A3 2.07678 0.00000 0.00000 0.00003 0.00003 2.07680 A4 2.08353 0.00000 0.00000 -0.00002 -0.00002 2.08351 A5 2.07675 -0.00001 0.00000 0.00003 0.00003 2.07677 A6 2.09585 0.00000 0.00000 -0.00001 -0.00001 2.09584 A7 2.20946 -0.00001 0.00000 0.00000 0.00000 2.20946 A8 1.57997 0.00001 0.00000 -0.00067 -0.00067 1.57930 A9 2.08958 0.00001 0.00000 0.00017 0.00017 2.08975 A10 1.87451 0.00000 0.00000 0.00007 0.00007 1.87458 A11 1.88510 0.00001 0.00000 -0.00003 -0.00003 1.88507 A12 1.68076 -0.00002 0.00000 0.00041 0.00041 1.68116 A13 2.20953 0.00000 0.00000 -0.00011 -0.00011 2.20942 A14 1.88504 -0.00001 0.00000 0.00003 0.00003 1.88507 A15 2.08974 0.00001 0.00000 -0.00002 -0.00002 2.08972 A16 2.09540 0.00000 0.00000 0.00001 0.00001 2.09541 A17 2.08738 0.00001 0.00000 0.00014 0.00014 2.08752 A18 2.02437 -0.00001 0.00000 -0.00016 -0.00016 2.02421 A19 1.64379 0.00000 0.00000 0.00005 0.00005 1.64384 A20 2.09545 0.00000 0.00000 0.00003 0.00003 2.09548 A21 2.08747 0.00001 0.00000 -0.00008 -0.00008 2.08739 A22 1.71375 0.00002 0.00000 0.00012 0.00012 1.71387 A23 1.72154 -0.00003 0.00000 -0.00027 -0.00027 1.72127 A24 2.02422 -0.00001 0.00000 0.00009 0.00009 2.02430 A25 1.94438 0.00000 0.00000 0.00003 0.00003 1.94441 A26 1.84981 0.00000 0.00000 0.00003 0.00003 1.84984 A27 1.96498 0.00000 0.00000 0.00005 0.00005 1.96503 A28 1.85456 0.00000 0.00000 -0.00009 -0.00009 1.85447 A29 1.94909 0.00000 0.00000 -0.00007 -0.00007 1.94902 A30 1.89407 0.00000 0.00000 0.00005 0.00005 1.89411 A31 1.96509 -0.00001 0.00000 -0.00003 -0.00004 1.96506 A32 1.94451 0.00000 0.00000 -0.00007 -0.00007 1.94444 A33 1.84971 0.00000 0.00000 -0.00001 -0.00001 1.84970 A34 1.94898 0.00000 0.00000 0.00010 0.00010 1.94908 A35 1.89406 0.00001 0.00000 0.00004 0.00004 1.89409 A36 1.85452 0.00000 0.00000 -0.00002 -0.00002 1.85450 A37 2.28819 0.00000 0.00000 -0.00002 -0.00002 2.28818 A38 1.86175 0.00000 0.00000 -0.00002 -0.00002 1.86173 A39 2.13307 0.00000 0.00000 0.00004 0.00004 2.13311 A40 2.28815 0.00000 0.00000 0.00000 0.00000 2.28815 A41 1.86172 -0.00001 0.00000 0.00000 0.00000 1.86173 A42 2.13314 0.00001 0.00000 -0.00001 -0.00001 2.13313 A43 1.92325 0.00001 0.00000 0.00002 0.00002 1.92327 D1 -0.00046 0.00001 0.00000 0.00047 0.00047 0.00001 D2 2.89363 0.00000 0.00000 0.00045 0.00045 2.89408 D3 -2.89452 0.00001 0.00000 0.00057 0.00057 -2.89394 D4 -0.00043 0.00001 0.00000 0.00056 0.00056 0.00013 D5 0.06483 0.00000 0.00000 0.00025 0.00025 0.06508 D6 2.78122 0.00000 0.00000 0.00019 0.00019 2.78141 D7 2.95709 0.00000 0.00000 0.00016 0.00016 2.95725 D8 -0.60971 0.00000 0.00000 0.00010 0.00010 -0.60960 D9 -1.17744 0.00003 0.00000 0.00016 0.00016 -1.17728 D10 -2.95712 0.00000 0.00000 -0.00002 -0.00002 -2.95713 D11 0.60977 -0.00001 0.00000 -0.00014 -0.00014 0.60963 D12 1.71486 0.00002 0.00000 0.00014 0.00014 1.71501 D13 -0.06481 0.00000 0.00000 -0.00004 -0.00004 -0.06485 D14 -2.78111 -0.00001 0.00000 -0.00016 -0.00016 -2.78127 D15 -0.00030 -0.00001 0.00000 0.00020 0.00020 -0.00009 D16 -2.67045 0.00000 0.00000 0.00043 0.00043 -2.67002 D17 -1.81828 -0.00001 0.00000 0.00105 0.00105 -1.81722 D18 1.79476 -0.00001 0.00000 0.00128 0.00128 1.79604 D19 2.66942 0.00001 0.00000 0.00058 0.00058 2.67000 D20 -0.00073 0.00001 0.00000 0.00081 0.00081 0.00008 D21 -1.23803 0.00000 0.00000 -0.00150 -0.00150 -1.23953 D22 0.87722 0.00000 0.00000 -0.00144 -0.00144 0.87578 D23 2.93674 -0.00001 0.00000 -0.00138 -0.00138 2.93536 D24 1.01125 -0.00001 0.00000 -0.00175 -0.00175 1.00950 D25 3.12650 -0.00001 0.00000 -0.00169 -0.00169 3.12481 D26 -1.09716 -0.00001 0.00000 -0.00164 -0.00164 -1.09880 D27 2.95091 -0.00001 0.00000 -0.00161 -0.00161 2.94930 D28 -1.21703 -0.00001 0.00000 -0.00155 -0.00155 -1.21858 D29 0.84249 -0.00001 0.00000 -0.00149 -0.00149 0.84099 D30 -0.38297 0.00000 0.00000 -0.00036 -0.00036 -0.38332 D31 2.77890 0.00000 0.00000 -0.00039 -0.00039 2.77851 D32 -3.09083 0.00000 0.00000 -0.00065 -0.00065 -3.09148 D33 0.07104 -0.00001 0.00000 -0.00068 -0.00068 0.07035 D34 1.26156 0.00000 0.00000 -0.00088 -0.00088 1.26068 D35 -1.85976 0.00000 0.00000 -0.00091 -0.00091 -1.86067 D36 3.09190 0.00000 0.00000 -0.00063 -0.00063 3.09127 D37 -0.06983 -0.00001 0.00000 -0.00064 -0.00064 -0.07047 D38 0.38366 0.00000 0.00000 -0.00039 -0.00039 0.38327 D39 -2.77807 -0.00001 0.00000 -0.00041 -0.00041 -2.77848 D40 2.77934 0.00000 0.00000 -0.00121 -0.00121 2.77814 D41 -1.49396 0.00000 0.00000 -0.00128 -0.00128 -1.49524 D42 0.57414 0.00000 0.00000 -0.00118 -0.00118 0.57297 D43 -0.77071 0.00000 0.00000 -0.00123 -0.00123 -0.77194 D44 1.23917 0.00000 0.00000 -0.00130 -0.00130 1.23787 D45 -2.97591 0.00000 0.00000 -0.00120 -0.00120 -2.97711 D46 -0.57272 0.00000 0.00000 -0.00094 -0.00094 -0.57366 D47 -2.77797 0.00001 0.00000 -0.00099 -0.00099 -2.77896 D48 1.49537 0.00001 0.00000 -0.00092 -0.00092 1.49445 D49 1.17006 -0.00001 0.00000 -0.00106 -0.00106 1.16900 D50 -1.03519 0.00000 0.00000 -0.00111 -0.00111 -1.03630 D51 -3.04504 -0.00001 0.00000 -0.00104 -0.00104 -3.04608 D52 2.97737 -0.00001 0.00000 -0.00104 -0.00104 2.97632 D53 0.77212 0.00000 0.00000 -0.00109 -0.00109 0.77103 D54 -1.23773 0.00000 0.00000 -0.00102 -0.00102 -1.23875 D55 -0.00099 0.00000 0.00000 0.00146 0.00146 0.00047 D56 2.20186 0.00000 0.00000 0.00142 0.00142 2.20328 D57 -2.04290 0.00000 0.00000 0.00147 0.00147 -2.04142 D58 -2.20365 0.00000 0.00000 0.00144 0.00144 -2.20222 D59 -0.00081 0.00000 0.00000 0.00139 0.00139 0.00059 D60 2.03763 0.00000 0.00000 0.00145 0.00145 2.03907 D61 2.04098 0.00000 0.00000 0.00156 0.00156 2.04254 D62 -2.03936 0.00000 0.00000 0.00151 0.00151 -2.03784 D63 -0.00092 0.00000 0.00000 0.00157 0.00157 0.00064 D64 0.11702 0.00000 0.00000 0.00021 0.00021 0.11723 D65 -3.04251 0.00000 0.00000 0.00019 0.00019 -3.04231 D66 -0.11746 0.00000 0.00000 0.00027 0.00027 -0.11718 D67 3.04220 0.00000 0.00000 0.00024 0.00024 3.04244 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004539 0.001800 NO RMS Displacement 0.001469 0.001200 NO Predicted change in Energy=-6.423880D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867168 1.103910 1.271578 2 1 0 -1.355603 1.471986 2.140181 3 6 0 -3.263911 1.055783 1.267586 4 1 0 -3.804565 1.387611 2.133169 5 6 0 -3.308641 2.878937 -0.760835 6 1 0 -3.961854 3.371286 -0.081472 7 6 0 -1.936321 2.926268 -0.756819 8 1 0 -1.322594 3.462392 -0.073774 9 6 0 -1.194530 0.964225 0.086232 10 1 0 -0.140683 1.165688 0.038758 11 6 0 -3.918516 0.870213 0.078456 12 1 0 -4.983419 0.998751 0.024779 13 6 0 -1.743129 0.035313 -0.982871 14 1 0 -1.350344 0.280962 -1.957323 15 1 0 -1.364634 -0.952624 -0.743176 16 6 0 -3.300989 -0.018754 -0.987085 17 1 0 -3.704627 0.198677 -1.963810 18 1 0 -3.611356 -1.030457 -0.748607 19 6 0 -1.466125 2.696558 -2.142727 20 6 0 -3.753789 2.617548 -2.149435 21 8 0 -0.369505 2.697233 -2.607857 22 8 0 -4.845121 2.542550 -2.620897 23 8 0 -2.599778 2.426292 -2.910438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073150 0.000000 3 C 1.397578 2.139226 0.000000 4 H 2.139236 2.450425 1.073150 0.000000 5 C 3.059292 3.769584 2.727706 3.293213 0.000000 6 H 3.370378 3.916073 2.769230 2.977305 1.063310 7 C 2.727666 3.293141 3.059317 3.769593 1.373142 8 H 2.769291 2.977314 3.370419 3.916056 2.181021 9 C 1.370035 2.121903 2.384600 3.343873 2.975417 10 H 2.122360 2.446595 3.358073 4.226090 3.689245 11 C 2.384571 3.343854 1.370026 2.121917 2.260825 12 H 3.358063 4.226101 2.122388 2.446676 2.637645 13 C 2.497963 3.459430 2.901498 3.973403 3.253663 14 H 3.371965 4.267095 3.829115 4.896937 3.466407 15 H 2.922517 3.767302 3.418203 4.438843 4.296549 16 C 2.901340 3.973239 2.497908 3.459398 2.906521 17 H 3.829286 4.897139 3.372058 4.267176 2.964413 18 H 3.417435 4.437989 2.922011 3.766831 3.921116 19 C 3.788778 4.455905 4.189799 5.046279 2.310358 20 C 4.189722 5.046228 3.788815 4.456010 1.481449 21 O 4.453278 5.001748 5.107935 5.999339 3.476065 22 O 5.107764 5.999226 4.453201 5.001779 2.435931 23 O 4.446871 5.288423 4.446937 5.288510 2.308282 6 7 8 9 10 6 H 0.000000 7 C 2.181036 0.000000 8 H 2.640844 1.063316 0.000000 9 C 3.671532 2.260664 2.506560 0.000000 10 H 4.413668 2.637593 2.585425 1.073981 0.000000 11 C 2.506555 2.975591 3.671699 2.725618 3.789578 12 H 2.585306 3.689312 4.413716 3.789545 4.845633 13 C 4.106577 2.906207 3.570459 1.518821 2.211178 14 H 4.459697 2.963481 3.697299 2.160380 2.496069 15 H 5.087199 3.920817 4.465672 2.095510 2.568409 16 C 3.570609 3.253997 4.106892 2.560357 3.527434 17 H 3.697946 3.467489 4.460734 3.330063 4.200843 18 H 4.465788 4.296683 5.087193 3.242956 4.181934 19 C 3.306462 1.481416 2.210807 2.836019 2.976447 20 C 2.210855 2.310385 3.306485 3.779086 4.466612 21 O 4.443190 2.435921 2.813436 3.307885 3.066359 22 O 2.813475 3.476082 4.443214 4.811079 5.576850 23 O 3.278919 2.308295 3.278927 3.618341 4.041537 11 12 13 14 15 11 C 0.000000 12 H 1.073975 0.000000 13 C 2.560425 3.527471 0.000000 14 H 3.329732 4.200379 1.078972 0.000000 15 H 3.243474 4.182490 1.084772 1.730922 0.000000 16 C 1.518874 2.211279 1.558804 2.199138 2.163579 17 H 2.160453 2.495979 2.199182 2.355729 2.879411 18 H 2.095454 2.568729 2.163566 2.879755 2.248077 19 C 3.779340 4.466765 2.916200 2.425465 3.909676 20 C 2.836162 2.976525 3.474415 3.357542 4.520149 21 O 4.811419 5.577080 3.407821 2.687676 4.217673 22 O 3.307842 3.066275 4.311812 4.215279 5.277866 23 O 3.618554 4.041672 3.188438 2.659314 4.199961 16 17 18 19 20 16 C 0.000000 17 H 1.078977 0.000000 18 H 1.084777 1.730950 0.000000 19 C 3.474933 3.358915 4.520645 0.000000 20 C 2.916535 2.426481 3.910313 2.289038 0.000000 21 O 4.312434 4.216707 5.278455 1.191185 3.416121 22 O 3.407927 2.688165 4.218297 3.416136 1.191179 23 O 3.188924 2.660651 4.200704 1.395562 1.395509 21 22 23 21 O 0.000000 22 O 4.478308 0.000000 23 O 2.266955 2.266918 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297579 0.699212 -0.654432 2 1 0 -2.851789 1.225839 -1.407537 3 6 0 -2.297844 -0.698366 -0.654627 4 1 0 -2.852239 -1.224586 -1.407880 5 6 0 0.385861 -0.686520 -1.142452 6 1 0 0.075925 -1.320278 -1.938014 7 6 0 0.386064 0.686622 -1.142347 8 1 0 0.076380 1.320565 -1.937867 9 6 0 -1.372241 1.362970 0.107258 10 1 0 -1.242434 2.422982 -0.006590 11 6 0 -1.372845 -1.362648 0.107002 12 1 0 -1.243273 -2.422651 -0.007134 13 6 0 -0.940979 0.779389 1.441524 14 1 0 0.011295 1.177391 1.756085 15 1 0 -1.669096 1.124358 2.167866 16 6 0 -0.941681 -0.779415 1.441511 17 1 0 0.010032 -1.178338 1.756619 18 1 0 -1.670585 -1.123718 2.167388 19 6 0 1.438033 1.144337 -0.205090 20 6 0 1.437647 -1.144700 -0.205164 21 8 0 1.817375 2.238887 0.072368 22 8 0 1.816493 -2.239421 0.072270 23 8 0 1.967279 -0.000323 0.392609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022300 0.9009185 0.6866082 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2887073571 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000589 -0.000015 0.000734 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603591233 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0019 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 0.000011196 0.000008058 0.000002794 2 1 0.000001246 -0.000007724 0.000002357 3 6 -0.000010736 0.000006375 0.000001777 4 1 0.000000084 -0.000003247 0.000001032 5 6 0.000009876 -0.000003770 -0.000008213 6 1 -0.000005038 -0.000002366 -0.000003773 7 6 -0.000021032 0.000006796 0.000010152 8 1 0.000005292 -0.000007105 -0.000003113 9 6 0.000010532 -0.000014698 0.000002822 10 1 -0.000002872 0.000010235 -0.000001669 11 6 0.000016215 -0.000010588 -0.000023157 12 1 -0.000000399 0.000000028 0.000000289 13 6 0.000002778 0.000004215 -0.000005134 14 1 0.000000885 -0.000004017 -0.000002051 15 1 -0.000002991 -0.000000029 0.000006454 16 6 -0.000024487 0.000007749 0.000024351 17 1 0.000002229 0.000013435 -0.000004674 18 1 0.000001359 0.000000049 -0.000002006 19 6 0.000020589 0.000005262 -0.000038995 20 6 -0.000018823 -0.000012909 0.000003927 21 8 -0.000037172 -0.000000992 0.000015080 22 8 0.000018118 0.000004427 0.000005838 23 8 0.000023152 0.000000816 0.000015913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038995 RMS 0.000011784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040110 RMS 0.000006542 Search for a saddle point. Step number 64 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 25 28 30 32 37 38 40 43 44 45 46 48 49 50 51 52 53 54 56 57 58 60 61 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.10412 0.00145 0.00663 0.01032 0.01156 Eigenvalues --- 0.01604 0.01891 0.02069 0.02458 0.03009 Eigenvalues --- 0.03359 0.03926 0.04169 0.04518 0.04715 Eigenvalues --- 0.04960 0.05315 0.05410 0.05546 0.06391 Eigenvalues --- 0.07296 0.07645 0.08153 0.08901 0.09022 Eigenvalues --- 0.09713 0.10607 0.11397 0.13216 0.13647 Eigenvalues --- 0.14357 0.16638 0.18315 0.19451 0.21344 Eigenvalues --- 0.22352 0.22706 0.25342 0.26346 0.28146 Eigenvalues --- 0.29352 0.31104 0.33217 0.34130 0.35713 Eigenvalues --- 0.38035 0.38173 0.38808 0.39860 0.39933 Eigenvalues --- 0.40100 0.40407 0.40595 0.40699 0.40871 Eigenvalues --- 0.43413 0.47238 0.51511 0.56019 0.64259 Eigenvalues --- 0.70820 0.81393 0.89859 Eigenvectors required to have negative eigenvalues: R8 D8 R7 D42 R2 1 0.62856 0.18736 -0.18685 -0.18201 0.17340 D19 D38 D49 R3 D16 1 0.16904 -0.15247 0.15127 -0.14982 -0.14215 RFO step: Lambda0=1.699781080D-10 Lambda=-3.75234806D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018513 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R2 2.64104 0.00001 0.00000 0.00002 0.00002 2.64106 R3 2.58899 0.00000 0.00000 -0.00001 -0.00001 2.58898 R4 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R5 2.58897 0.00001 0.00000 0.00002 0.00002 2.58899 R6 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R7 2.59486 -0.00001 0.00000 -0.00004 -0.00004 2.59482 R8 4.27234 -0.00001 0.00000 -0.00019 -0.00019 4.27215 R9 2.79953 -0.00001 0.00000 -0.00002 -0.00002 2.79952 R10 2.00938 0.00000 0.00000 -0.00001 -0.00001 2.00937 R11 2.79947 0.00001 0.00000 0.00004 0.00004 2.79951 R12 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02953 R13 2.87016 0.00000 0.00000 0.00000 0.00000 2.87015 R14 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 R15 2.87026 -0.00003 0.00000 -0.00013 -0.00013 2.87012 R16 2.03896 0.00000 0.00000 0.00001 0.00001 2.03897 R17 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R18 2.94571 0.00001 0.00000 0.00003 0.00003 2.94574 R19 2.03897 0.00001 0.00000 0.00000 0.00000 2.03897 R20 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04993 R21 2.25101 -0.00004 0.00000 -0.00005 -0.00005 2.25096 R22 2.63723 -0.00003 0.00000 -0.00003 -0.00003 2.63720 R23 2.25100 -0.00002 0.00000 -0.00003 -0.00003 2.25097 R24 2.63713 0.00000 0.00000 0.00001 0.00001 2.63714 A1 2.08350 0.00000 0.00000 0.00001 0.00001 2.08351 A2 2.09580 0.00000 0.00000 0.00004 0.00004 2.09583 A3 2.07680 0.00000 0.00000 -0.00002 -0.00002 2.07678 A4 2.08351 0.00000 0.00000 0.00000 0.00000 2.08351 A5 2.07677 0.00000 0.00000 0.00000 0.00000 2.07678 A6 2.09584 0.00000 0.00000 0.00001 0.00001 2.09584 A7 2.20946 0.00000 0.00000 0.00004 0.00004 2.20951 A8 1.57930 0.00000 0.00000 0.00002 0.00002 1.57932 A9 2.08975 0.00000 0.00000 -0.00006 -0.00006 2.08970 A10 1.87458 0.00001 0.00000 0.00000 0.00000 1.87458 A11 1.88507 0.00000 0.00000 0.00000 0.00000 1.88507 A12 1.68116 -0.00001 0.00000 0.00001 0.00001 1.68117 A13 2.20942 0.00001 0.00000 0.00011 0.00011 2.20954 A14 1.88507 0.00000 0.00000 0.00001 0.00001 1.88508 A15 2.08972 -0.00001 0.00000 -0.00006 -0.00006 2.08966 A16 2.09541 0.00000 0.00000 0.00002 0.00002 2.09543 A17 2.08752 0.00000 0.00000 -0.00005 -0.00005 2.08747 A18 2.02421 0.00001 0.00000 0.00006 0.00006 2.02428 A19 1.64384 0.00001 0.00000 0.00007 0.00007 1.64391 A20 2.09548 0.00000 0.00000 -0.00005 -0.00005 2.09543 A21 2.08739 0.00000 0.00000 0.00005 0.00005 2.08743 A22 1.71387 0.00000 0.00000 0.00002 0.00002 1.71389 A23 1.72127 -0.00001 0.00000 -0.00004 -0.00004 1.72123 A24 2.02430 0.00000 0.00000 -0.00002 -0.00002 2.02428 A25 1.94441 0.00000 0.00000 0.00003 0.00003 1.94444 A26 1.84984 0.00000 0.00000 -0.00005 -0.00005 1.84979 A27 1.96503 0.00000 0.00000 0.00001 0.00001 1.96503 A28 1.85447 0.00000 0.00000 0.00003 0.00003 1.85451 A29 1.94902 0.00000 0.00000 0.00001 0.00001 1.94903 A30 1.89411 0.00000 0.00000 -0.00003 -0.00003 1.89408 A31 1.96506 0.00000 0.00000 0.00000 0.00000 1.96505 A32 1.94444 0.00000 0.00000 0.00000 0.00000 1.94444 A33 1.84970 0.00000 0.00000 0.00006 0.00006 1.84977 A34 1.94908 0.00000 0.00000 -0.00005 -0.00005 1.94903 A35 1.89409 0.00000 0.00000 -0.00001 -0.00001 1.89409 A36 1.85450 0.00000 0.00000 0.00000 0.00000 1.85451 A37 2.28818 0.00000 0.00000 0.00001 0.00001 2.28819 A38 1.86173 0.00000 0.00000 -0.00002 -0.00002 1.86170 A39 2.13311 0.00000 0.00000 0.00001 0.00001 2.13312 A40 2.28815 0.00000 0.00000 0.00001 0.00001 2.28816 A41 1.86173 0.00000 0.00000 0.00000 0.00000 1.86172 A42 2.13313 0.00000 0.00000 0.00000 0.00000 2.13313 A43 1.92327 0.00000 0.00000 0.00000 0.00000 1.92328 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.89408 0.00001 0.00000 0.00003 0.00003 2.89411 D3 -2.89394 0.00000 0.00000 -0.00015 -0.00015 -2.89410 D4 0.00013 0.00000 0.00000 -0.00011 -0.00011 0.00001 D5 0.06508 -0.00001 0.00000 -0.00025 -0.00025 0.06483 D6 2.78141 0.00000 0.00000 -0.00015 -0.00015 2.78126 D7 2.95725 0.00000 0.00000 -0.00011 -0.00011 2.95714 D8 -0.60960 0.00000 0.00000 -0.00001 -0.00001 -0.60961 D9 -1.17728 0.00000 0.00000 0.00002 0.00002 -1.17726 D10 -2.95713 0.00000 0.00000 -0.00004 -0.00004 -2.95717 D11 0.60963 0.00000 0.00000 0.00002 0.00002 0.60966 D12 1.71501 0.00000 0.00000 0.00006 0.00006 1.71506 D13 -0.06485 0.00000 0.00000 0.00000 0.00000 -0.06485 D14 -2.78127 0.00000 0.00000 0.00006 0.00006 -2.78121 D15 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D16 -2.67002 0.00000 0.00000 -0.00004 -0.00004 -2.67005 D17 -1.81722 0.00000 0.00000 0.00004 0.00004 -1.81718 D18 1.79604 0.00000 0.00000 -0.00009 -0.00009 1.79595 D19 2.67000 0.00000 0.00000 0.00003 0.00003 2.67003 D20 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D21 -1.23953 0.00000 0.00000 0.00000 0.00000 -1.23953 D22 0.87578 0.00000 0.00000 -0.00003 -0.00003 0.87576 D23 2.93536 0.00000 0.00000 -0.00005 -0.00005 2.93530 D24 1.00950 0.00000 0.00000 0.00006 0.00006 1.00956 D25 3.12481 0.00000 0.00000 0.00003 0.00003 3.12484 D26 -1.09880 0.00000 0.00000 0.00000 0.00000 -1.09880 D27 2.94930 0.00000 0.00000 0.00006 0.00006 2.94935 D28 -1.21858 0.00000 0.00000 0.00003 0.00003 -1.21855 D29 0.84099 0.00000 0.00000 0.00000 0.00000 0.84100 D30 -0.38332 0.00000 0.00000 0.00016 0.00016 -0.38316 D31 2.77851 0.00000 0.00000 0.00012 0.00012 2.77863 D32 -3.09148 0.00000 0.00000 0.00019 0.00019 -3.09129 D33 0.07035 0.00000 0.00000 0.00014 0.00014 0.07050 D34 1.26068 0.00000 0.00000 0.00018 0.00018 1.26086 D35 -1.86067 -0.00001 0.00000 0.00014 0.00014 -1.86053 D36 3.09127 0.00000 0.00000 0.00007 0.00007 3.09135 D37 -0.07047 0.00000 0.00000 0.00001 0.00001 -0.07046 D38 0.38327 0.00000 0.00000 -0.00009 -0.00009 0.38318 D39 -2.77848 -0.00001 0.00000 -0.00015 -0.00015 -2.77863 D40 2.77814 0.00000 0.00000 0.00031 0.00031 2.77845 D41 -1.49524 0.00000 0.00000 0.00034 0.00034 -1.49490 D42 0.57297 0.00000 0.00000 0.00028 0.00028 0.57324 D43 -0.77194 0.00000 0.00000 0.00040 0.00040 -0.77154 D44 1.23787 0.00000 0.00000 0.00043 0.00043 1.23830 D45 -2.97711 0.00000 0.00000 0.00036 0.00036 -2.97674 D46 -0.57366 0.00000 0.00000 0.00024 0.00024 -0.57343 D47 -2.77896 0.00000 0.00000 0.00031 0.00031 -2.77865 D48 1.49445 0.00000 0.00000 0.00027 0.00027 1.49471 D49 1.16900 0.00001 0.00000 0.00031 0.00031 1.16931 D50 -1.03630 0.00001 0.00000 0.00038 0.00038 -1.03592 D51 -3.04608 0.00001 0.00000 0.00034 0.00034 -3.04574 D52 2.97632 0.00000 0.00000 0.00030 0.00030 2.97663 D53 0.77103 0.00000 0.00000 0.00037 0.00037 0.77140 D54 -1.23875 0.00000 0.00000 0.00033 0.00033 -1.23842 D55 0.00047 0.00000 0.00000 -0.00035 -0.00035 0.00012 D56 2.20328 0.00000 0.00000 -0.00040 -0.00040 2.20288 D57 -2.04142 0.00000 0.00000 -0.00043 -0.00043 -2.04185 D58 -2.20222 0.00000 0.00000 -0.00040 -0.00040 -2.20262 D59 0.00059 0.00000 0.00000 -0.00045 -0.00045 0.00014 D60 2.03907 0.00000 0.00000 -0.00047 -0.00047 2.03860 D61 2.04254 0.00000 0.00000 -0.00043 -0.00043 2.04211 D62 -2.03784 0.00000 0.00000 -0.00048 -0.00048 -2.03832 D63 0.00064 0.00000 0.00000 -0.00050 -0.00050 0.00014 D64 0.11723 0.00000 0.00000 0.00008 0.00008 0.11731 D65 -3.04231 0.00000 0.00000 0.00002 0.00002 -3.04229 D66 -0.11718 0.00000 0.00000 -0.00014 -0.00014 -0.11732 D67 3.04244 0.00000 0.00000 -0.00018 -0.00018 3.04226 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000874 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-1.867678D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0731 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3976 -DE/DX = 0.0 ! ! R3 R(1,9) 1.37 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0731 -DE/DX = 0.0 ! ! R5 R(3,11) 1.37 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0633 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3731 -DE/DX = 0.0 ! ! R8 R(5,11) 2.2608 -DE/DX = 0.0 ! ! R9 R(5,20) 1.4814 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0633 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4814 -DE/DX = 0.0 ! ! R12 R(9,10) 1.074 -DE/DX = 0.0 ! ! R13 R(9,13) 1.5188 -DE/DX = 0.0 ! ! R14 R(11,12) 1.074 -DE/DX = 0.0 ! ! R15 R(11,16) 1.5189 -DE/DX = 0.0 ! ! R16 R(13,14) 1.079 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0848 -DE/DX = 0.0 ! ! R18 R(13,16) 1.5588 -DE/DX = 0.0 ! ! R19 R(16,17) 1.079 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0848 -DE/DX = 0.0 ! ! R21 R(19,21) 1.1912 -DE/DX = 0.0 ! ! R22 R(19,23) 1.3956 -DE/DX = 0.0 ! ! R23 R(20,22) 1.1912 -DE/DX = 0.0 ! ! R24 R(20,23) 1.3955 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.3756 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.0804 -DE/DX = 0.0 ! ! A3 A(3,1,9) 118.992 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.3766 -DE/DX = 0.0 ! ! A5 A(1,3,11) 118.9904 -DE/DX = 0.0 ! ! A6 A(4,3,11) 120.0825 -DE/DX = 0.0 ! ! A7 A(6,5,7) 126.5928 -DE/DX = 0.0 ! ! A8 A(6,5,11) 90.487 -DE/DX = 0.0 ! ! A9 A(6,5,20) 119.7341 -DE/DX = 0.0 ! ! A10 A(7,5,11) 107.4057 -DE/DX = 0.0 ! ! A11 A(7,5,20) 108.0065 -DE/DX = 0.0 ! ! A12 A(11,5,20) 96.3235 -DE/DX = 0.0 ! ! A13 A(5,7,8) 126.5907 -DE/DX = 0.0 ! ! A14 A(5,7,19) 108.0065 -DE/DX = 0.0 ! ! A15 A(8,7,19) 119.7321 -DE/DX = 0.0 ! ! A16 A(1,9,10) 120.0582 -DE/DX = 0.0 ! ! A17 A(1,9,13) 119.606 -DE/DX = 0.0 ! ! A18 A(10,9,13) 115.979 -DE/DX = 0.0 ! ! A19 A(3,11,5) 94.185 -DE/DX = 0.0 ! ! A20 A(3,11,12) 120.0621 -DE/DX = 0.0 ! ! A21 A(3,11,16) 119.5985 -DE/DX = 0.0 ! ! A22 A(5,11,12) 98.1976 -DE/DX = 0.0 ! ! A23 A(5,11,16) 98.6217 -DE/DX = 0.0 ! ! A24 A(12,11,16) 115.984 -DE/DX = 0.0 ! ! A25 A(9,13,14) 111.4066 -DE/DX = 0.0 ! ! A26 A(9,13,15) 105.9882 -DE/DX = 0.0 ! ! A27 A(9,13,16) 112.5878 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.2534 -DE/DX = 0.0 ! ! A29 A(14,13,16) 111.6707 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.5247 -DE/DX = 0.0 ! ! A31 A(11,16,13) 112.5894 -DE/DX = 0.0 ! ! A32 A(11,16,17) 111.4084 -DE/DX = 0.0 ! ! A33 A(11,16,18) 105.9802 -DE/DX = 0.0 ! ! A34 A(13,16,17) 111.6739 -DE/DX = 0.0 ! ! A35 A(13,16,18) 108.5234 -DE/DX = 0.0 ! ! A36 A(17,16,18) 106.2551 -DE/DX = 0.0 ! ! A37 A(7,19,21) 131.1029 -DE/DX = 0.0 ! ! A38 A(7,19,23) 106.669 -DE/DX = 0.0 ! ! A39 A(21,19,23) 122.2182 -DE/DX = 0.0 ! ! A40 A(5,20,22) 131.1013 -DE/DX = 0.0 ! ! A41 A(5,20,23) 106.6691 -DE/DX = 0.0 ! ! A42 A(22,20,23) 122.2196 -DE/DX = 0.0 ! ! A43 A(19,23,20) 110.1954 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0007 -DE/DX = 0.0 ! ! D2 D(2,1,3,11) 165.8187 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) -165.8107 -DE/DX = 0.0 ! ! D4 D(9,1,3,11) 0.0073 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) 3.7288 -DE/DX = 0.0 ! ! D6 D(2,1,9,13) 159.3631 -DE/DX = 0.0 ! ! D7 D(3,1,9,10) 169.4381 -DE/DX = 0.0 ! ! D8 D(3,1,9,13) -34.9276 -DE/DX = 0.0 ! ! D9 D(1,3,11,5) -67.453 -DE/DX = 0.0 ! ! D10 D(1,3,11,12) -169.4313 -DE/DX = 0.0 ! ! D11 D(1,3,11,16) 34.9293 -DE/DX = 0.0 ! ! D12 D(4,3,11,5) 98.2627 -DE/DX = 0.0 ! ! D13 D(4,3,11,12) -3.7156 -DE/DX = 0.0 ! ! D14 D(4,3,11,16) -159.3549 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) -0.0053 -DE/DX = 0.0 ! ! D16 D(6,5,7,19) -152.9806 -DE/DX = 0.0 ! ! D17 D(11,5,7,8) -104.1192 -DE/DX = 0.0 ! ! D18 D(11,5,7,19) 102.9055 -DE/DX = 0.0 ! ! D19 D(20,5,7,8) 152.9796 -DE/DX = 0.0 ! ! D20 D(20,5,7,19) 0.0043 -DE/DX = 0.0 ! ! D21 D(6,5,11,3) -71.0197 -DE/DX = 0.0 ! ! D22 D(6,5,11,12) 50.1788 -DE/DX = 0.0 ! ! D23 D(6,5,11,16) 168.1835 -DE/DX = 0.0 ! ! D24 D(7,5,11,3) 57.8402 -DE/DX = 0.0 ! ! D25 D(7,5,11,12) 179.0386 -DE/DX = 0.0 ! ! D26 D(7,5,11,16) -62.9567 -DE/DX = 0.0 ! ! D27 D(20,5,11,3) 168.9822 -DE/DX = 0.0 ! ! D28 D(20,5,11,12) -69.8194 -DE/DX = 0.0 ! ! D29 D(20,5,11,16) 48.1854 -DE/DX = 0.0 ! ! D30 D(6,5,20,22) -21.9629 -DE/DX = 0.0 ! ! D31 D(6,5,20,23) 159.1969 -DE/DX = 0.0 ! ! D32 D(7,5,20,22) -177.1288 -DE/DX = 0.0 ! ! D33 D(7,5,20,23) 4.0309 -DE/DX = 0.0 ! ! D34 D(11,5,20,22) 72.2317 -DE/DX = 0.0 ! ! D35 D(11,5,20,23) -106.6086 -DE/DX = 0.0 ! ! D36 D(5,7,19,21) 177.1169 -DE/DX = 0.0 ! ! D37 D(5,7,19,23) -4.0379 -DE/DX = 0.0 ! ! D38 D(8,7,19,21) 21.9599 -DE/DX = 0.0 ! ! D39 D(8,7,19,23) -159.195 -DE/DX = 0.0 ! ! D40 D(1,9,13,14) 159.1755 -DE/DX = 0.0 ! ! D41 D(1,9,13,15) -85.671 -DE/DX = 0.0 ! ! D42 D(1,9,13,16) 32.8285 -DE/DX = 0.0 ! ! D43 D(10,9,13,14) -44.2286 -DE/DX = 0.0 ! ! D44 D(10,9,13,15) 70.9249 -DE/DX = 0.0 ! ! D45 D(10,9,13,16) -170.5756 -DE/DX = 0.0 ! ! D46 D(3,11,16,13) -32.8685 -DE/DX = 0.0 ! ! D47 D(3,11,16,17) -159.2226 -DE/DX = 0.0 ! ! D48 D(3,11,16,18) 85.6254 -DE/DX = 0.0 ! ! D49 D(5,11,16,13) 66.9785 -DE/DX = 0.0 ! ! D50 D(5,11,16,17) -59.3756 -DE/DX = 0.0 ! ! D51 D(5,11,16,18) -174.5276 -DE/DX = 0.0 ! ! D52 D(12,11,16,13) 170.5309 -DE/DX = 0.0 ! ! D53 D(12,11,16,17) 44.1768 -DE/DX = 0.0 ! ! D54 D(12,11,16,18) -70.9753 -DE/DX = 0.0 ! ! D55 D(9,13,16,11) 0.0272 -DE/DX = 0.0 ! ! D56 D(9,13,16,17) 126.2385 -DE/DX = 0.0 ! ! D57 D(9,13,16,18) -116.9649 -DE/DX = 0.0 ! ! D58 D(14,13,16,11) -126.1777 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) 0.0336 -DE/DX = 0.0 ! ! D60 D(14,13,16,18) 116.8302 -DE/DX = 0.0 ! ! D61 D(15,13,16,11) 117.029 -DE/DX = 0.0 ! ! D62 D(15,13,16,17) -116.7597 -DE/DX = 0.0 ! ! D63 D(15,13,16,18) 0.0369 -DE/DX = 0.0 ! ! D64 D(7,19,23,20) 6.7168 -DE/DX = 0.0 ! ! D65 D(21,19,23,20) -174.3118 -DE/DX = 0.0 ! ! D66 D(5,20,23,19) -6.7142 -DE/DX = 0.0 ! ! D67 D(22,20,23,19) 174.3189 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867168 1.103910 1.271578 2 1 0 -1.355603 1.471986 2.140181 3 6 0 -3.263911 1.055783 1.267586 4 1 0 -3.804565 1.387611 2.133169 5 6 0 -3.308641 2.878937 -0.760835 6 1 0 -3.961854 3.371286 -0.081472 7 6 0 -1.936321 2.926268 -0.756819 8 1 0 -1.322594 3.462392 -0.073774 9 6 0 -1.194530 0.964225 0.086232 10 1 0 -0.140683 1.165688 0.038758 11 6 0 -3.918516 0.870213 0.078456 12 1 0 -4.983419 0.998751 0.024779 13 6 0 -1.743129 0.035313 -0.982871 14 1 0 -1.350344 0.280962 -1.957323 15 1 0 -1.364634 -0.952624 -0.743176 16 6 0 -3.300989 -0.018754 -0.987085 17 1 0 -3.704627 0.198677 -1.963810 18 1 0 -3.611356 -1.030457 -0.748607 19 6 0 -1.466125 2.696558 -2.142727 20 6 0 -3.753789 2.617548 -2.149435 21 8 0 -0.369505 2.697233 -2.607857 22 8 0 -4.845121 2.542550 -2.620897 23 8 0 -2.599778 2.426292 -2.910438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073150 0.000000 3 C 1.397578 2.139226 0.000000 4 H 2.139236 2.450425 1.073150 0.000000 5 C 3.059292 3.769584 2.727706 3.293213 0.000000 6 H 3.370378 3.916073 2.769230 2.977305 1.063310 7 C 2.727666 3.293141 3.059317 3.769593 1.373142 8 H 2.769291 2.977314 3.370419 3.916056 2.181021 9 C 1.370035 2.121903 2.384600 3.343873 2.975417 10 H 2.122360 2.446595 3.358073 4.226090 3.689245 11 C 2.384571 3.343854 1.370026 2.121917 2.260825 12 H 3.358063 4.226101 2.122388 2.446676 2.637645 13 C 2.497963 3.459430 2.901498 3.973403 3.253663 14 H 3.371965 4.267095 3.829115 4.896937 3.466407 15 H 2.922517 3.767302 3.418203 4.438843 4.296549 16 C 2.901340 3.973239 2.497908 3.459398 2.906521 17 H 3.829286 4.897139 3.372058 4.267176 2.964413 18 H 3.417435 4.437989 2.922011 3.766831 3.921116 19 C 3.788778 4.455905 4.189799 5.046279 2.310358 20 C 4.189722 5.046228 3.788815 4.456010 1.481449 21 O 4.453278 5.001748 5.107935 5.999339 3.476065 22 O 5.107764 5.999226 4.453201 5.001779 2.435931 23 O 4.446871 5.288423 4.446937 5.288510 2.308282 6 7 8 9 10 6 H 0.000000 7 C 2.181036 0.000000 8 H 2.640844 1.063316 0.000000 9 C 3.671532 2.260664 2.506560 0.000000 10 H 4.413668 2.637593 2.585425 1.073981 0.000000 11 C 2.506555 2.975591 3.671699 2.725618 3.789578 12 H 2.585306 3.689312 4.413716 3.789545 4.845633 13 C 4.106577 2.906207 3.570459 1.518821 2.211178 14 H 4.459697 2.963481 3.697299 2.160380 2.496069 15 H 5.087199 3.920817 4.465672 2.095510 2.568409 16 C 3.570609 3.253997 4.106892 2.560357 3.527434 17 H 3.697946 3.467489 4.460734 3.330063 4.200843 18 H 4.465788 4.296683 5.087193 3.242956 4.181934 19 C 3.306462 1.481416 2.210807 2.836019 2.976447 20 C 2.210855 2.310385 3.306485 3.779086 4.466612 21 O 4.443190 2.435921 2.813436 3.307885 3.066359 22 O 2.813475 3.476082 4.443214 4.811079 5.576850 23 O 3.278919 2.308295 3.278927 3.618341 4.041537 11 12 13 14 15 11 C 0.000000 12 H 1.073975 0.000000 13 C 2.560425 3.527471 0.000000 14 H 3.329732 4.200379 1.078972 0.000000 15 H 3.243474 4.182490 1.084772 1.730922 0.000000 16 C 1.518874 2.211279 1.558804 2.199138 2.163579 17 H 2.160453 2.495979 2.199182 2.355729 2.879411 18 H 2.095454 2.568729 2.163566 2.879755 2.248077 19 C 3.779340 4.466765 2.916200 2.425465 3.909676 20 C 2.836162 2.976525 3.474415 3.357542 4.520149 21 O 4.811419 5.577080 3.407821 2.687676 4.217673 22 O 3.307842 3.066275 4.311812 4.215279 5.277866 23 O 3.618554 4.041672 3.188438 2.659314 4.199961 16 17 18 19 20 16 C 0.000000 17 H 1.078977 0.000000 18 H 1.084777 1.730950 0.000000 19 C 3.474933 3.358915 4.520645 0.000000 20 C 2.916535 2.426481 3.910313 2.289038 0.000000 21 O 4.312434 4.216707 5.278455 1.191185 3.416121 22 O 3.407927 2.688165 4.218297 3.416136 1.191179 23 O 3.188924 2.660651 4.200704 1.395562 1.395509 21 22 23 21 O 0.000000 22 O 4.478308 0.000000 23 O 2.266955 2.266918 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297579 0.699212 -0.654432 2 1 0 -2.851789 1.225839 -1.407537 3 6 0 -2.297844 -0.698366 -0.654627 4 1 0 -2.852239 -1.224586 -1.407880 5 6 0 0.385861 -0.686520 -1.142452 6 1 0 0.075925 -1.320278 -1.938014 7 6 0 0.386064 0.686622 -1.142347 8 1 0 0.076380 1.320565 -1.937867 9 6 0 -1.372241 1.362970 0.107258 10 1 0 -1.242434 2.422982 -0.006590 11 6 0 -1.372845 -1.362648 0.107002 12 1 0 -1.243273 -2.422651 -0.007134 13 6 0 -0.940979 0.779389 1.441524 14 1 0 0.011295 1.177391 1.756085 15 1 0 -1.669096 1.124358 2.167866 16 6 0 -0.941681 -0.779415 1.441511 17 1 0 0.010032 -1.178338 1.756619 18 1 0 -1.670585 -1.123718 2.167388 19 6 0 1.438033 1.144337 -0.205090 20 6 0 1.437647 -1.144700 -0.205164 21 8 0 1.817375 2.238887 0.072368 22 8 0 1.816493 -2.239421 0.072270 23 8 0 1.967279 -0.000323 0.392609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022300 0.9009185 0.6866082 ********************************************************************** 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) (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) (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) (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 -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50655 -1.44276 Alpha occ. eigenvalues -- -1.39048 -1.17841 -1.11761 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87698 -0.84843 -0.83771 -0.79471 Alpha occ. eigenvalues -- -0.73202 -0.70683 -0.69604 -0.69207 -0.65793 Alpha occ. eigenvalues -- -0.63645 -0.63097 -0.61805 -0.61489 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51824 -0.51783 Alpha occ. eigenvalues -- -0.49786 -0.48473 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32325 Alpha virt. eigenvalues -- 0.05806 0.09589 0.21746 0.22485 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28733 0.30202 0.30688 Alpha virt. eigenvalues -- 0.33303 0.33926 0.35535 0.36078 0.38315 Alpha virt. eigenvalues -- 0.38936 0.40577 0.41114 0.42104 0.44814 Alpha virt. eigenvalues -- 0.47681 0.49055 0.56539 0.57761 0.64789 Alpha virt. eigenvalues -- 0.67555 0.68332 0.72615 0.83610 0.88139 Alpha virt. eigenvalues -- 0.89026 0.90478 0.93510 0.94385 0.98048 Alpha virt. eigenvalues -- 0.98420 1.00144 1.01704 1.03183 1.03627 Alpha virt. eigenvalues -- 1.07182 1.07855 1.07981 1.10520 1.11755 Alpha virt. eigenvalues -- 1.13162 1.16325 1.18562 1.21673 1.23285 Alpha virt. eigenvalues -- 1.26238 1.26629 1.29433 1.29751 1.30147 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34172 1.35385 1.38444 Alpha virt. eigenvalues -- 1.40047 1.42167 1.43182 1.50878 1.54296 Alpha virt. eigenvalues -- 1.60816 1.64327 1.70218 1.76960 1.77251 Alpha virt. eigenvalues -- 1.82423 1.88870 1.90565 1.93182 1.93624 Alpha virt. eigenvalues -- 1.96261 1.96586 2.00681 2.02863 2.09143 Alpha virt. eigenvalues -- 2.14252 2.16490 2.32314 2.43095 2.51571 Alpha virt. eigenvalues -- 2.63995 3.29737 3.57297 3.74198 3.96335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267092 0.404827 0.421983 -0.034950 -0.030597 -0.000015 2 H 0.404827 0.422467 -0.034952 -0.001636 -0.000005 0.000000 3 C 0.421983 -0.034952 5.267143 0.404824 -0.026786 -0.005091 4 H -0.034950 -0.001636 0.404824 0.422457 0.000893 0.000138 5 C -0.030597 -0.000005 -0.026786 0.000893 5.966657 0.395174 6 H -0.000015 0.000000 -0.005091 0.000138 0.395174 0.378452 7 C -0.026797 0.000893 -0.030594 -0.000005 0.187451 -0.024591 8 H -0.005092 0.000138 -0.000015 0.000000 -0.024590 -0.000122 9 C 0.441554 -0.036921 -0.103380 0.002528 -0.019635 0.000603 10 H -0.036369 -0.002021 0.003161 -0.000032 0.000445 -0.000007 11 C -0.103387 0.002528 0.441534 -0.036916 0.046096 -0.009589 12 H 0.003161 -0.000032 -0.036369 -0.002021 -0.009912 0.000216 13 C -0.105590 0.001921 0.009936 -0.000001 -0.002607 0.000012 14 H 0.003844 -0.000026 -0.000265 0.000001 0.000572 -0.000008 15 H -0.001966 -0.000026 0.000165 -0.000006 -0.000019 0.000001 16 C 0.009929 -0.000001 -0.105622 0.001921 -0.015562 0.000205 17 H -0.000265 0.000001 0.003845 -0.000026 -0.004764 0.000034 18 H 0.000168 -0.000006 -0.001974 -0.000026 0.001201 0.000001 19 C 0.000026 -0.000020 0.000286 0.000002 -0.075608 0.002258 20 C 0.000285 0.000002 0.000026 -0.000020 0.145231 -0.025835 21 O 0.000031 0.000000 0.000002 0.000000 0.003662 -0.000003 22 O 0.000002 0.000000 0.000031 0.000000 -0.082097 -0.000912 23 O -0.000014 0.000000 -0.000014 0.000000 -0.104354 0.001394 7 8 9 10 11 12 1 C -0.026797 -0.005092 0.441554 -0.036369 -0.103387 0.003161 2 H 0.000893 0.000138 -0.036921 -0.002021 0.002528 -0.000032 3 C -0.030594 -0.000015 -0.103380 0.003161 0.441534 -0.036369 4 H -0.000005 0.000000 0.002528 -0.000032 -0.036916 -0.002021 5 C 0.187451 -0.024590 -0.019635 0.000445 0.046096 -0.009912 6 H -0.024591 -0.000122 0.000603 -0.000007 -0.009589 0.000216 7 C 5.966762 0.395176 0.046084 -0.009913 -0.019618 0.000445 8 H 0.395176 0.378460 -0.009594 0.000215 0.000603 -0.000007 9 C 0.046084 -0.009594 5.466218 0.397121 -0.041936 0.000028 10 H -0.009913 0.000215 0.397121 0.415105 0.000028 0.000001 11 C -0.019618 0.000603 -0.041936 0.000028 5.466161 0.397120 12 H 0.000445 -0.000007 0.000028 0.000001 0.397120 0.415084 13 C -0.015589 0.000205 0.263959 -0.033039 -0.063627 0.002202 14 H -0.004782 0.000035 -0.042834 -0.000600 0.002905 -0.000038 15 H 0.001202 0.000001 -0.053571 -0.000871 0.003718 -0.000021 16 C -0.002603 0.000012 -0.063638 0.002203 0.263987 -0.033026 17 H 0.000569 -0.000008 0.002906 -0.000038 -0.042815 -0.000602 18 H -0.000019 0.000001 0.003718 -0.000021 -0.053590 -0.000868 19 C 0.145169 -0.025841 -0.005688 0.000762 0.001197 -0.000021 20 C -0.075615 0.002257 0.001199 -0.000021 -0.005687 0.000761 21 O -0.082097 -0.000912 -0.000237 0.001407 0.000001 0.000000 22 O 0.003662 -0.000003 0.000001 0.000000 -0.000238 0.001407 23 O -0.104349 0.001394 -0.000442 0.000022 -0.000442 0.000022 13 14 15 16 17 18 1 C -0.105590 0.003844 -0.001966 0.009929 -0.000265 0.000168 2 H 0.001921 -0.000026 -0.000026 -0.000001 0.000001 -0.000006 3 C 0.009936 -0.000265 0.000165 -0.105622 0.003845 -0.001974 4 H -0.000001 0.000001 -0.000006 0.001921 -0.000026 -0.000026 5 C -0.002607 0.000572 -0.000019 -0.015562 -0.004764 0.001201 6 H 0.000012 -0.000008 0.000001 0.000205 0.000034 0.000001 7 C -0.015589 -0.004782 0.001202 -0.002603 0.000569 -0.000019 8 H 0.000205 0.000035 0.000001 0.000012 -0.000008 0.000001 9 C 0.263959 -0.042834 -0.053571 -0.063638 0.002906 0.003718 10 H -0.033039 -0.000600 -0.000871 0.002203 -0.000038 -0.000021 11 C -0.063627 0.002905 0.003718 0.263987 -0.042815 -0.053590 12 H 0.002202 -0.000038 -0.000021 -0.033026 -0.000602 -0.000868 13 C 5.494941 0.380053 0.396841 0.219271 -0.032869 -0.043403 14 H 0.380053 0.457516 -0.025164 -0.032880 -0.004041 0.001860 15 H 0.396841 -0.025164 0.472108 -0.043395 0.001857 -0.006038 16 C 0.219271 -0.032880 -0.043395 5.494878 0.380065 0.396837 17 H -0.032869 -0.004041 0.001857 0.380065 0.457484 -0.025162 18 H -0.043403 0.001860 -0.006038 0.396837 -0.025162 0.472138 19 C -0.018072 0.002827 0.000034 0.002129 -0.000184 0.000004 20 C 0.002128 -0.000185 0.000004 -0.018061 0.002834 0.000034 21 O -0.002747 0.003007 -0.000020 0.000035 -0.000009 0.000000 22 O 0.000035 -0.000009 0.000000 -0.002745 0.003010 -0.000020 23 O 0.000843 0.000592 0.000026 0.000846 0.000583 0.000026 19 20 21 22 23 1 C 0.000026 0.000285 0.000031 0.000002 -0.000014 2 H -0.000020 0.000002 0.000000 0.000000 0.000000 3 C 0.000286 0.000026 0.000002 0.000031 -0.000014 4 H 0.000002 -0.000020 0.000000 0.000000 0.000000 5 C -0.075608 0.145231 0.003662 -0.082097 -0.104354 6 H 0.002258 -0.025835 -0.000003 -0.000912 0.001394 7 C 0.145169 -0.075615 -0.082097 0.003662 -0.104349 8 H -0.025841 0.002257 -0.000912 -0.000003 0.001394 9 C -0.005688 0.001199 -0.000237 0.000001 -0.000442 10 H 0.000762 -0.000021 0.001407 0.000000 0.000022 11 C 0.001197 -0.005687 0.000001 -0.000238 -0.000442 12 H -0.000021 0.000761 0.000000 0.001407 0.000022 13 C -0.018072 0.002128 -0.002747 0.000035 0.000843 14 H 0.002827 -0.000185 0.003007 -0.000009 0.000592 15 H 0.000034 0.000004 -0.000020 0.000000 0.000026 16 C 0.002129 -0.018061 0.000035 -0.002745 0.000846 17 H -0.000184 0.002834 -0.000009 0.003010 0.000583 18 H 0.000004 0.000034 0.000000 -0.000020 0.000026 19 C 4.406726 -0.082160 0.565234 -0.001272 0.185091 20 C -0.082160 4.406584 -0.001272 0.565228 0.185103 21 O 0.565234 -0.001272 8.142145 -0.000001 -0.045008 22 O -0.001272 0.565228 -0.000001 8.142175 -0.045012 23 O 0.185091 0.185103 -0.045008 -0.045012 8.639969 Mulliken charges: 1 1 C -0.207858 2 H 0.242868 3 C -0.207875 4 H 0.242873 5 C -0.350847 6 H 0.287682 7 C -0.350842 8 H 0.287683 9 C -0.248043 10 H 0.262462 11 C -0.248034 12 H 0.262470 13 C -0.454804 14 H 0.257619 15 H 0.255138 16 C -0.454787 17 H 0.257595 18 H 0.255137 19 C 0.897117 20 C 0.897178 21 O -0.583216 22 O -0.583241 23 O -0.716278 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035010 3 C 0.034999 5 C -0.063165 7 C -0.063159 9 C 0.014419 11 C 0.014436 13 C 0.057954 16 C 0.057945 19 C 0.897117 20 C 0.897178 21 O -0.583216 22 O -0.583241 23 O -0.716278 Electronic spatial extent (au): = 1847.4652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5113 Y= 0.0012 Z= -2.2077 Tot= 5.9370 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0095 YY= -84.6390 ZZ= -70.1055 XY= 0.0003 XZ= -2.0899 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7582 YY= -4.3876 ZZ= 10.1458 XY= 0.0003 XZ= -2.0899 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5791 YYY= 0.0156 ZZZ= 1.6697 XYY= -30.7246 XXY= -0.0120 XXZ= -14.3760 XZZ= -0.5414 YZZ= -0.0002 YYZ= -5.9674 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5593 YYYY= -857.6387 ZZZZ= -408.7559 XXXY= -0.0173 XXXZ= 12.8906 YYYX= 0.0109 YYYZ= -0.0008 ZZZX= 7.5817 ZZZY= 0.0027 XXYY= -375.4153 XXZZ= -245.9190 YYZZ= -186.0797 XXYZ= -0.0045 YYXZ= 0.9404 ZZXY= -0.0002 N-N= 8.242887073571D+02 E-N=-3.065698424965D+03 KE= 6.044418903463D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RHF|3-21G|C10H10O3|QL811|14-Mar-201 4|0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||qlodat sOPTFREQ||0,1|C,-1.8671679688,1.1039096788,1.2715777999|H,-1.355602860 4,1.4719863741,2.1401809554|C,-3.2639114618,1.0557828482,1.2675855806| H,-3.8045645162,1.3876110778,2.1331692959|C,-3.3086405442,2.8789371451 ,-0.7608349829|H,-3.9618539888,3.371285864,-0.0814724186|C,-1.93632076 55,2.9262675764,-0.7568187988|H,-1.3225936933,3.4623919781,-0.07377392 92|C,-1.194530394,0.9642245862,0.0862324772|H,-0.1406828893,1.16568844 79,0.0387579717|C,-3.9185155962,0.870213086,0.0784559827|H,-4.98341934 34,0.9987507219,0.0247786073|C,-1.7431292747,0.0353131541,-0.982870576 9|H,-1.3503442891,0.2809623873,-1.9573227827|H,-1.3646340183,-0.952623 5078,-0.7431764894|C,-3.3009891504,-0.018754258,-0.9870846601|H,-3.704 6269469,0.1986771364,-1.963809641|H,-3.6113564634,-1.0304570909,-0.748 6073025|C,-1.4661246718,2.6965580509,-2.1427270356|C,-3.7537888453,2.6 175479705,-2.1494350913|O,-0.3695046716,2.6972329876,-2.6078565213|O,- 4.8451212758,2.5425502525,-2.6208972256|O,-2.5997780009,2.4262916131,- 2.9104376447||Version=EM64W-G09RevD.01|State=1-A|HF=-605.6035912|RMSD= 5.495e-009|RMSF=1.178e-005|Dipole=0.0070771,-0.3985026,2.3015405|Quadr upole=-3.250508,5.6634613,-2.4129533,-0.3219154,-0.1608304,4.5812162|P G=C01 [X(C10H10O3)]||@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 5 minutes 12.0 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 17:31:43 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" -------------- qlodatsOPTFREQ -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8671679688,1.1039096788,1.2715777999 H,0,-1.3556028604,1.4719863741,2.1401809554 C,0,-3.2639114618,1.0557828482,1.2675855806 H,0,-3.8045645162,1.3876110778,2.1331692959 C,0,-3.3086405442,2.8789371451,-0.7608349829 H,0,-3.9618539888,3.371285864,-0.0814724186 C,0,-1.9363207655,2.9262675764,-0.7568187988 H,0,-1.3225936933,3.4623919781,-0.0737739292 C,0,-1.194530394,0.9642245862,0.0862324772 H,0,-0.1406828893,1.1656884479,0.0387579717 C,0,-3.9185155962,0.870213086,0.0784559827 H,0,-4.9834193434,0.9987507219,0.0247786073 C,0,-1.7431292747,0.0353131541,-0.9828705769 H,0,-1.3503442891,0.2809623873,-1.9573227827 H,0,-1.3646340183,-0.9526235078,-0.7431764894 C,0,-3.3009891504,-0.018754258,-0.9870846601 H,0,-3.7046269469,0.1986771364,-1.963809641 H,0,-3.6113564634,-1.0304570909,-0.7486073025 C,0,-1.4661246718,2.6965580509,-2.1427270356 C,0,-3.7537888453,2.6175479705,-2.1494350913 O,0,-0.3695046716,2.6972329876,-2.6078565213 O,0,-4.8451212758,2.5425502525,-2.6208972256 O,0,-2.5997780009,2.4262916131,-2.9104376447 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0731 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3976 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.37 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0731 calculate D2E/DX2 analytically ! ! R5 R(3,11) 1.37 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0633 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3731 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.2608 calculate D2E/DX2 analytically ! ! R9 R(5,20) 1.4814 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0633 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4814 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.5188 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.074 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.5189 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.079 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0848 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.5588 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.079 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0848 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.1912 calculate D2E/DX2 analytically ! ! R22 R(19,23) 1.3956 calculate D2E/DX2 analytically ! ! R23 R(20,22) 1.1912 calculate D2E/DX2 analytically ! ! R24 R(20,23) 1.3955 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.3756 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.0804 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 118.992 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.3766 calculate D2E/DX2 analytically ! ! A5 A(1,3,11) 118.9904 calculate D2E/DX2 analytically ! ! A6 A(4,3,11) 120.0825 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 126.5928 calculate D2E/DX2 analytically ! ! A8 A(6,5,11) 90.487 calculate D2E/DX2 analytically ! ! A9 A(6,5,20) 119.7341 calculate D2E/DX2 analytically ! ! A10 A(7,5,11) 107.4057 calculate D2E/DX2 analytically ! ! A11 A(7,5,20) 108.0065 calculate D2E/DX2 analytically ! ! A12 A(11,5,20) 96.3235 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 126.5907 calculate D2E/DX2 analytically ! ! A14 A(5,7,19) 108.0065 calculate D2E/DX2 analytically ! ! A15 A(8,7,19) 119.7321 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 120.0582 calculate D2E/DX2 analytically ! ! A17 A(1,9,13) 119.606 calculate D2E/DX2 analytically ! ! A18 A(10,9,13) 115.979 calculate D2E/DX2 analytically ! ! A19 A(3,11,5) 94.185 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 120.0621 calculate D2E/DX2 analytically ! ! A21 A(3,11,16) 119.5985 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 98.1976 calculate D2E/DX2 analytically ! ! A23 A(5,11,16) 98.6217 calculate D2E/DX2 analytically ! ! A24 A(12,11,16) 115.984 calculate D2E/DX2 analytically ! ! A25 A(9,13,14) 111.4066 calculate D2E/DX2 analytically ! ! A26 A(9,13,15) 105.9882 calculate D2E/DX2 analytically ! ! A27 A(9,13,16) 112.5878 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 106.2534 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 111.6707 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 108.5247 calculate D2E/DX2 analytically ! ! A31 A(11,16,13) 112.5894 calculate D2E/DX2 analytically ! ! A32 A(11,16,17) 111.4084 calculate D2E/DX2 analytically ! ! A33 A(11,16,18) 105.9802 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 111.6739 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 108.5234 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 106.2551 calculate D2E/DX2 analytically ! ! A37 A(7,19,21) 131.1029 calculate D2E/DX2 analytically ! ! A38 A(7,19,23) 106.669 calculate D2E/DX2 analytically ! ! A39 A(21,19,23) 122.2182 calculate D2E/DX2 analytically ! ! A40 A(5,20,22) 131.1013 calculate D2E/DX2 analytically ! ! A41 A(5,20,23) 106.6691 calculate D2E/DX2 analytically ! ! A42 A(22,20,23) 122.2196 calculate D2E/DX2 analytically ! ! A43 A(19,23,20) 110.1954 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0007 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,11) 165.8187 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) -165.8107 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,11) 0.0073 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) 3.7288 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,13) 159.3631 calculate D2E/DX2 analytically ! ! D7 D(3,1,9,10) 169.4381 calculate D2E/DX2 analytically ! ! D8 D(3,1,9,13) -34.9276 calculate D2E/DX2 analytically ! ! D9 D(1,3,11,5) -67.453 calculate D2E/DX2 analytically ! ! D10 D(1,3,11,12) -169.4313 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,16) 34.9293 calculate D2E/DX2 analytically ! ! D12 D(4,3,11,5) 98.2627 calculate D2E/DX2 analytically ! ! D13 D(4,3,11,12) -3.7156 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,16) -159.3549 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) -0.0053 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,19) -152.9806 calculate D2E/DX2 analytically ! ! D17 D(11,5,7,8) -104.1192 calculate D2E/DX2 analytically ! ! D18 D(11,5,7,19) 102.9055 calculate D2E/DX2 analytically ! ! D19 D(20,5,7,8) 152.9796 calculate D2E/DX2 analytically ! ! D20 D(20,5,7,19) 0.0043 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,3) -71.0197 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,12) 50.1788 calculate D2E/DX2 analytically ! ! D23 D(6,5,11,16) 168.1835 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,3) 57.8402 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,12) 179.0386 calculate D2E/DX2 analytically ! ! D26 D(7,5,11,16) -62.9567 calculate D2E/DX2 analytically ! ! D27 D(20,5,11,3) 168.9822 calculate D2E/DX2 analytically ! ! D28 D(20,5,11,12) -69.8194 calculate D2E/DX2 analytically ! ! D29 D(20,5,11,16) 48.1854 calculate D2E/DX2 analytically ! ! D30 D(6,5,20,22) -21.9629 calculate D2E/DX2 analytically ! ! D31 D(6,5,20,23) 159.1969 calculate D2E/DX2 analytically ! ! D32 D(7,5,20,22) -177.1288 calculate D2E/DX2 analytically ! ! D33 D(7,5,20,23) 4.0309 calculate D2E/DX2 analytically ! ! D34 D(11,5,20,22) 72.2317 calculate D2E/DX2 analytically ! ! D35 D(11,5,20,23) -106.6086 calculate D2E/DX2 analytically ! ! D36 D(5,7,19,21) 177.1169 calculate D2E/DX2 analytically ! ! D37 D(5,7,19,23) -4.0379 calculate D2E/DX2 analytically ! ! D38 D(8,7,19,21) 21.9599 calculate D2E/DX2 analytically ! ! D39 D(8,7,19,23) -159.195 calculate D2E/DX2 analytically ! ! D40 D(1,9,13,14) 159.1755 calculate D2E/DX2 analytically ! ! D41 D(1,9,13,15) -85.671 calculate D2E/DX2 analytically ! ! D42 D(1,9,13,16) 32.8285 calculate D2E/DX2 analytically ! ! D43 D(10,9,13,14) -44.2286 calculate D2E/DX2 analytically ! ! D44 D(10,9,13,15) 70.9249 calculate D2E/DX2 analytically ! ! D45 D(10,9,13,16) -170.5756 calculate D2E/DX2 analytically ! ! D46 D(3,11,16,13) -32.8685 calculate D2E/DX2 analytically ! ! D47 D(3,11,16,17) -159.2226 calculate D2E/DX2 analytically ! ! D48 D(3,11,16,18) 85.6254 calculate D2E/DX2 analytically ! ! D49 D(5,11,16,13) 66.9785 calculate D2E/DX2 analytically ! ! D50 D(5,11,16,17) -59.3756 calculate D2E/DX2 analytically ! ! D51 D(5,11,16,18) -174.5276 calculate D2E/DX2 analytically ! ! D52 D(12,11,16,13) 170.5309 calculate D2E/DX2 analytically ! ! D53 D(12,11,16,17) 44.1768 calculate D2E/DX2 analytically ! ! D54 D(12,11,16,18) -70.9753 calculate D2E/DX2 analytically ! ! D55 D(9,13,16,11) 0.0272 calculate D2E/DX2 analytically ! ! D56 D(9,13,16,17) 126.2385 calculate D2E/DX2 analytically ! ! D57 D(9,13,16,18) -116.9649 calculate D2E/DX2 analytically ! ! D58 D(14,13,16,11) -126.1777 calculate D2E/DX2 analytically ! ! D59 D(14,13,16,17) 0.0336 calculate D2E/DX2 analytically ! ! D60 D(14,13,16,18) 116.8302 calculate D2E/DX2 analytically ! ! D61 D(15,13,16,11) 117.029 calculate D2E/DX2 analytically ! ! D62 D(15,13,16,17) -116.7597 calculate D2E/DX2 analytically ! ! D63 D(15,13,16,18) 0.0369 calculate D2E/DX2 analytically ! ! D64 D(7,19,23,20) 6.7168 calculate D2E/DX2 analytically ! ! D65 D(21,19,23,20) -174.3118 calculate D2E/DX2 analytically ! ! D66 D(5,20,23,19) -6.7142 calculate D2E/DX2 analytically ! ! D67 D(22,20,23,19) 174.3189 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867168 1.103910 1.271578 2 1 0 -1.355603 1.471986 2.140181 3 6 0 -3.263911 1.055783 1.267586 4 1 0 -3.804565 1.387611 2.133169 5 6 0 -3.308641 2.878937 -0.760835 6 1 0 -3.961854 3.371286 -0.081472 7 6 0 -1.936321 2.926268 -0.756819 8 1 0 -1.322594 3.462392 -0.073774 9 6 0 -1.194530 0.964225 0.086232 10 1 0 -0.140683 1.165688 0.038758 11 6 0 -3.918516 0.870213 0.078456 12 1 0 -4.983419 0.998751 0.024779 13 6 0 -1.743129 0.035313 -0.982871 14 1 0 -1.350344 0.280962 -1.957323 15 1 0 -1.364634 -0.952624 -0.743176 16 6 0 -3.300989 -0.018754 -0.987085 17 1 0 -3.704627 0.198677 -1.963810 18 1 0 -3.611356 -1.030457 -0.748607 19 6 0 -1.466125 2.696558 -2.142727 20 6 0 -3.753789 2.617548 -2.149435 21 8 0 -0.369505 2.697233 -2.607857 22 8 0 -4.845121 2.542550 -2.620897 23 8 0 -2.599778 2.426292 -2.910438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073150 0.000000 3 C 1.397578 2.139226 0.000000 4 H 2.139236 2.450425 1.073150 0.000000 5 C 3.059292 3.769584 2.727706 3.293213 0.000000 6 H 3.370378 3.916073 2.769230 2.977305 1.063310 7 C 2.727666 3.293141 3.059317 3.769593 1.373142 8 H 2.769291 2.977314 3.370419 3.916056 2.181021 9 C 1.370035 2.121903 2.384600 3.343873 2.975417 10 H 2.122360 2.446595 3.358073 4.226090 3.689245 11 C 2.384571 3.343854 1.370026 2.121917 2.260825 12 H 3.358063 4.226101 2.122388 2.446676 2.637645 13 C 2.497963 3.459430 2.901498 3.973403 3.253663 14 H 3.371965 4.267095 3.829115 4.896937 3.466407 15 H 2.922517 3.767302 3.418203 4.438843 4.296549 16 C 2.901340 3.973239 2.497908 3.459398 2.906521 17 H 3.829286 4.897139 3.372058 4.267176 2.964413 18 H 3.417435 4.437989 2.922011 3.766831 3.921116 19 C 3.788778 4.455905 4.189799 5.046279 2.310358 20 C 4.189722 5.046228 3.788815 4.456010 1.481449 21 O 4.453278 5.001748 5.107935 5.999339 3.476065 22 O 5.107764 5.999226 4.453201 5.001779 2.435931 23 O 4.446871 5.288423 4.446937 5.288510 2.308282 6 7 8 9 10 6 H 0.000000 7 C 2.181036 0.000000 8 H 2.640844 1.063316 0.000000 9 C 3.671532 2.260664 2.506560 0.000000 10 H 4.413668 2.637593 2.585425 1.073981 0.000000 11 C 2.506555 2.975591 3.671699 2.725618 3.789578 12 H 2.585306 3.689312 4.413716 3.789545 4.845633 13 C 4.106577 2.906207 3.570459 1.518821 2.211178 14 H 4.459697 2.963481 3.697299 2.160380 2.496069 15 H 5.087199 3.920817 4.465672 2.095510 2.568409 16 C 3.570609 3.253997 4.106892 2.560357 3.527434 17 H 3.697946 3.467489 4.460734 3.330063 4.200843 18 H 4.465788 4.296683 5.087193 3.242956 4.181934 19 C 3.306462 1.481416 2.210807 2.836019 2.976447 20 C 2.210855 2.310385 3.306485 3.779086 4.466612 21 O 4.443190 2.435921 2.813436 3.307885 3.066359 22 O 2.813475 3.476082 4.443214 4.811079 5.576850 23 O 3.278919 2.308295 3.278927 3.618341 4.041537 11 12 13 14 15 11 C 0.000000 12 H 1.073975 0.000000 13 C 2.560425 3.527471 0.000000 14 H 3.329732 4.200379 1.078972 0.000000 15 H 3.243474 4.182490 1.084772 1.730922 0.000000 16 C 1.518874 2.211279 1.558804 2.199138 2.163579 17 H 2.160453 2.495979 2.199182 2.355729 2.879411 18 H 2.095454 2.568729 2.163566 2.879755 2.248077 19 C 3.779340 4.466765 2.916200 2.425465 3.909676 20 C 2.836162 2.976525 3.474415 3.357542 4.520149 21 O 4.811419 5.577080 3.407821 2.687676 4.217673 22 O 3.307842 3.066275 4.311812 4.215279 5.277866 23 O 3.618554 4.041672 3.188438 2.659314 4.199961 16 17 18 19 20 16 C 0.000000 17 H 1.078977 0.000000 18 H 1.084777 1.730950 0.000000 19 C 3.474933 3.358915 4.520645 0.000000 20 C 2.916535 2.426481 3.910313 2.289038 0.000000 21 O 4.312434 4.216707 5.278455 1.191185 3.416121 22 O 3.407927 2.688165 4.218297 3.416136 1.191179 23 O 3.188924 2.660651 4.200704 1.395562 1.395509 21 22 23 21 O 0.000000 22 O 4.478308 0.000000 23 O 2.266955 2.266918 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297579 0.699212 -0.654432 2 1 0 -2.851789 1.225839 -1.407537 3 6 0 -2.297844 -0.698366 -0.654627 4 1 0 -2.852239 -1.224586 -1.407880 5 6 0 0.385861 -0.686520 -1.142452 6 1 0 0.075925 -1.320278 -1.938014 7 6 0 0.386064 0.686622 -1.142347 8 1 0 0.076380 1.320565 -1.937867 9 6 0 -1.372241 1.362970 0.107258 10 1 0 -1.242434 2.422982 -0.006590 11 6 0 -1.372845 -1.362648 0.107002 12 1 0 -1.243273 -2.422651 -0.007134 13 6 0 -0.940979 0.779389 1.441524 14 1 0 0.011295 1.177391 1.756085 15 1 0 -1.669096 1.124358 2.167866 16 6 0 -0.941681 -0.779415 1.441511 17 1 0 0.010032 -1.178338 1.756619 18 1 0 -1.670585 -1.123718 2.167388 19 6 0 1.438033 1.144337 -0.205090 20 6 0 1.437647 -1.144700 -0.205164 21 8 0 1.817375 2.238887 0.072368 22 8 0 1.816493 -2.239421 0.072270 23 8 0 1.967279 -0.000323 0.392609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022300 0.9009185 0.6866082 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2887073571 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603591233 A.U. after 1 cycles NFock= 1 Conv=0.86D-09 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.79D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.83D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.52D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.63D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.64D-10 2.77D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.28D-11 6.51D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.78D-13 2.62D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.35D-14 5.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 40 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.32D+00 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 9.16D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.09D-02 2.89D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-04 1.32D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-06 1.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-08 1.10D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.03D-11 8.65D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.31D-13 6.38D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 473 with 72 vectors. Isotropic polarizability for W= 0.000000 96.31 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) (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) (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) (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 -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50655 -1.44276 Alpha occ. eigenvalues -- -1.39048 -1.17841 -1.11761 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87698 -0.84843 -0.83771 -0.79471 Alpha occ. eigenvalues -- -0.73202 -0.70683 -0.69604 -0.69207 -0.65793 Alpha occ. eigenvalues -- -0.63645 -0.63097 -0.61805 -0.61489 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51824 -0.51783 Alpha occ. eigenvalues -- -0.49786 -0.48473 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32325 Alpha virt. eigenvalues -- 0.05806 0.09589 0.21746 0.22485 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28733 0.30202 0.30688 Alpha virt. eigenvalues -- 0.33303 0.33926 0.35535 0.36078 0.38315 Alpha virt. eigenvalues -- 0.38936 0.40577 0.41114 0.42104 0.44814 Alpha virt. eigenvalues -- 0.47681 0.49055 0.56539 0.57761 0.64789 Alpha virt. eigenvalues -- 0.67555 0.68332 0.72615 0.83610 0.88139 Alpha virt. eigenvalues -- 0.89026 0.90478 0.93510 0.94385 0.98048 Alpha virt. eigenvalues -- 0.98420 1.00144 1.01704 1.03183 1.03627 Alpha virt. eigenvalues -- 1.07182 1.07855 1.07981 1.10520 1.11755 Alpha virt. eigenvalues -- 1.13162 1.16325 1.18562 1.21673 1.23285 Alpha virt. eigenvalues -- 1.26238 1.26629 1.29433 1.29751 1.30147 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34172 1.35385 1.38444 Alpha virt. eigenvalues -- 1.40047 1.42167 1.43182 1.50878 1.54296 Alpha virt. eigenvalues -- 1.60816 1.64327 1.70218 1.76960 1.77251 Alpha virt. eigenvalues -- 1.82423 1.88870 1.90565 1.93182 1.93624 Alpha virt. eigenvalues -- 1.96261 1.96586 2.00681 2.02863 2.09143 Alpha virt. eigenvalues -- 2.14252 2.16490 2.32314 2.43095 2.51571 Alpha virt. eigenvalues -- 2.63995 3.29737 3.57297 3.74198 3.96335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267092 0.404827 0.421983 -0.034950 -0.030597 -0.000015 2 H 0.404827 0.422467 -0.034952 -0.001636 -0.000005 0.000000 3 C 0.421983 -0.034952 5.267143 0.404824 -0.026786 -0.005091 4 H -0.034950 -0.001636 0.404824 0.422457 0.000893 0.000138 5 C -0.030597 -0.000005 -0.026786 0.000893 5.966657 0.395174 6 H -0.000015 0.000000 -0.005091 0.000138 0.395174 0.378452 7 C -0.026797 0.000893 -0.030594 -0.000005 0.187451 -0.024591 8 H -0.005092 0.000138 -0.000015 0.000000 -0.024590 -0.000122 9 C 0.441554 -0.036921 -0.103380 0.002528 -0.019635 0.000603 10 H -0.036369 -0.002021 0.003161 -0.000032 0.000445 -0.000007 11 C -0.103387 0.002528 0.441534 -0.036916 0.046096 -0.009589 12 H 0.003161 -0.000032 -0.036369 -0.002021 -0.009912 0.000216 13 C -0.105590 0.001921 0.009936 -0.000001 -0.002607 0.000012 14 H 0.003844 -0.000026 -0.000265 0.000001 0.000572 -0.000008 15 H -0.001966 -0.000026 0.000165 -0.000006 -0.000019 0.000001 16 C 0.009929 -0.000001 -0.105622 0.001921 -0.015562 0.000205 17 H -0.000265 0.000001 0.003845 -0.000026 -0.004764 0.000034 18 H 0.000168 -0.000006 -0.001974 -0.000026 0.001201 0.000001 19 C 0.000026 -0.000020 0.000286 0.000002 -0.075608 0.002258 20 C 0.000285 0.000002 0.000026 -0.000020 0.145231 -0.025835 21 O 0.000031 0.000000 0.000002 0.000000 0.003662 -0.000003 22 O 0.000002 0.000000 0.000031 0.000000 -0.082097 -0.000912 23 O -0.000014 0.000000 -0.000014 0.000000 -0.104354 0.001394 7 8 9 10 11 12 1 C -0.026797 -0.005092 0.441554 -0.036369 -0.103387 0.003161 2 H 0.000893 0.000138 -0.036921 -0.002021 0.002528 -0.000032 3 C -0.030594 -0.000015 -0.103380 0.003161 0.441534 -0.036369 4 H -0.000005 0.000000 0.002528 -0.000032 -0.036916 -0.002021 5 C 0.187451 -0.024590 -0.019635 0.000445 0.046096 -0.009912 6 H -0.024591 -0.000122 0.000603 -0.000007 -0.009589 0.000216 7 C 5.966762 0.395176 0.046084 -0.009913 -0.019618 0.000445 8 H 0.395176 0.378460 -0.009594 0.000215 0.000603 -0.000007 9 C 0.046084 -0.009594 5.466218 0.397121 -0.041936 0.000028 10 H -0.009913 0.000215 0.397121 0.415105 0.000028 0.000001 11 C -0.019618 0.000603 -0.041936 0.000028 5.466161 0.397120 12 H 0.000445 -0.000007 0.000028 0.000001 0.397120 0.415084 13 C -0.015589 0.000205 0.263959 -0.033039 -0.063627 0.002202 14 H -0.004782 0.000035 -0.042834 -0.000600 0.002905 -0.000038 15 H 0.001202 0.000001 -0.053571 -0.000871 0.003718 -0.000021 16 C -0.002603 0.000012 -0.063638 0.002203 0.263987 -0.033026 17 H 0.000569 -0.000008 0.002906 -0.000038 -0.042815 -0.000602 18 H -0.000019 0.000001 0.003718 -0.000021 -0.053590 -0.000868 19 C 0.145169 -0.025841 -0.005688 0.000762 0.001197 -0.000021 20 C -0.075615 0.002257 0.001199 -0.000021 -0.005687 0.000761 21 O -0.082097 -0.000912 -0.000237 0.001407 0.000001 0.000000 22 O 0.003662 -0.000003 0.000001 0.000000 -0.000238 0.001407 23 O -0.104349 0.001394 -0.000442 0.000022 -0.000442 0.000022 13 14 15 16 17 18 1 C -0.105590 0.003844 -0.001966 0.009929 -0.000265 0.000168 2 H 0.001921 -0.000026 -0.000026 -0.000001 0.000001 -0.000006 3 C 0.009936 -0.000265 0.000165 -0.105622 0.003845 -0.001974 4 H -0.000001 0.000001 -0.000006 0.001921 -0.000026 -0.000026 5 C -0.002607 0.000572 -0.000019 -0.015562 -0.004764 0.001201 6 H 0.000012 -0.000008 0.000001 0.000205 0.000034 0.000001 7 C -0.015589 -0.004782 0.001202 -0.002603 0.000569 -0.000019 8 H 0.000205 0.000035 0.000001 0.000012 -0.000008 0.000001 9 C 0.263959 -0.042834 -0.053571 -0.063638 0.002906 0.003718 10 H -0.033039 -0.000600 -0.000871 0.002203 -0.000038 -0.000021 11 C -0.063627 0.002905 0.003718 0.263987 -0.042815 -0.053590 12 H 0.002202 -0.000038 -0.000021 -0.033026 -0.000602 -0.000868 13 C 5.494941 0.380053 0.396841 0.219271 -0.032869 -0.043403 14 H 0.380053 0.457516 -0.025164 -0.032880 -0.004041 0.001860 15 H 0.396841 -0.025164 0.472108 -0.043395 0.001857 -0.006038 16 C 0.219271 -0.032880 -0.043395 5.494878 0.380065 0.396837 17 H -0.032869 -0.004041 0.001857 0.380065 0.457484 -0.025162 18 H -0.043403 0.001860 -0.006038 0.396837 -0.025162 0.472138 19 C -0.018072 0.002827 0.000034 0.002129 -0.000184 0.000004 20 C 0.002128 -0.000185 0.000004 -0.018061 0.002834 0.000034 21 O -0.002747 0.003007 -0.000020 0.000035 -0.000009 0.000000 22 O 0.000035 -0.000009 0.000000 -0.002745 0.003010 -0.000020 23 O 0.000843 0.000592 0.000026 0.000846 0.000583 0.000026 19 20 21 22 23 1 C 0.000026 0.000285 0.000031 0.000002 -0.000014 2 H -0.000020 0.000002 0.000000 0.000000 0.000000 3 C 0.000286 0.000026 0.000002 0.000031 -0.000014 4 H 0.000002 -0.000020 0.000000 0.000000 0.000000 5 C -0.075608 0.145231 0.003662 -0.082097 -0.104354 6 H 0.002258 -0.025835 -0.000003 -0.000912 0.001394 7 C 0.145169 -0.075615 -0.082097 0.003662 -0.104349 8 H -0.025841 0.002257 -0.000912 -0.000003 0.001394 9 C -0.005688 0.001199 -0.000237 0.000001 -0.000442 10 H 0.000762 -0.000021 0.001407 0.000000 0.000022 11 C 0.001197 -0.005687 0.000001 -0.000238 -0.000442 12 H -0.000021 0.000761 0.000000 0.001407 0.000022 13 C -0.018072 0.002128 -0.002747 0.000035 0.000843 14 H 0.002827 -0.000185 0.003007 -0.000009 0.000592 15 H 0.000034 0.000004 -0.000020 0.000000 0.000026 16 C 0.002129 -0.018061 0.000035 -0.002745 0.000846 17 H -0.000184 0.002834 -0.000009 0.003010 0.000583 18 H 0.000004 0.000034 0.000000 -0.000020 0.000026 19 C 4.406726 -0.082160 0.565234 -0.001272 0.185091 20 C -0.082160 4.406584 -0.001272 0.565228 0.185103 21 O 0.565234 -0.001272 8.142145 -0.000001 -0.045008 22 O -0.001272 0.565228 -0.000001 8.142174 -0.045012 23 O 0.185091 0.185103 -0.045008 -0.045012 8.639969 Mulliken charges: 1 1 C -0.207858 2 H 0.242868 3 C -0.207875 4 H 0.242873 5 C -0.350847 6 H 0.287682 7 C -0.350842 8 H 0.287683 9 C -0.248043 10 H 0.262462 11 C -0.248034 12 H 0.262470 13 C -0.454804 14 H 0.257619 15 H 0.255138 16 C -0.454787 17 H 0.257595 18 H 0.255137 19 C 0.897117 20 C 0.897178 21 O -0.583216 22 O -0.583241 23 O -0.716278 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035010 3 C 0.034998 5 C -0.063165 7 C -0.063159 9 C 0.014419 11 C 0.014436 13 C 0.057954 16 C 0.057945 19 C 0.897117 20 C 0.897178 21 O -0.583216 22 O -0.583241 23 O -0.716278 APT charges: 1 1 C -0.094269 2 H 0.058598 3 C -0.094281 4 H 0.058610 5 C -0.090283 6 H 0.039265 7 C -0.090197 8 H 0.039249 9 C -0.059694 10 H 0.038224 11 C -0.059601 12 H 0.038224 13 C 0.049046 14 H 0.028710 15 H 0.008272 16 C 0.049057 17 H 0.028692 18 H 0.008252 19 C 1.222239 20 C 1.222255 21 O -0.765515 22 O -0.765546 23 O -0.869305 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.035671 3 C -0.035672 5 C -0.051019 7 C -0.050948 9 C -0.021470 11 C -0.021377 13 C 0.086028 16 C 0.086001 19 C 1.222239 20 C 1.222255 21 O -0.765515 22 O -0.765546 23 O -0.869305 Electronic spatial extent (au): = 1847.4652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5113 Y= 0.0012 Z= -2.2077 Tot= 5.9370 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0095 YY= -84.6390 ZZ= -70.1055 XY= 0.0003 XZ= -2.0899 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7582 YY= -4.3876 ZZ= 10.1458 XY= 0.0003 XZ= -2.0899 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5791 YYY= 0.0156 ZZZ= 1.6697 XYY= -30.7246 XXY= -0.0120 XXZ= -14.3760 XZZ= -0.5414 YZZ= -0.0001 YYZ= -5.9674 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5593 YYYY= -857.6387 ZZZZ= -408.7559 XXXY= -0.0173 XXXZ= 12.8906 YYYX= 0.0109 YYYZ= -0.0008 ZZZX= 7.5817 ZZZY= 0.0027 XXYY= -375.4152 XXZZ= -245.9190 YYZZ= -186.0797 XXYZ= -0.0045 YYXZ= 0.9404 ZZXY= -0.0002 N-N= 8.242887073571D+02 E-N=-3.065698424715D+03 KE= 6.044418901832D+02 Exact polarizability: 102.627 0.003 111.381 5.203 0.001 74.909 Approx polarizability: 99.854 0.005 122.586 7.898 0.001 70.678 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -647.4394 -0.0004 0.0006 0.0009 1.1035 1.3151 Low frequencies --- 2.1348 42.4188 131.4447 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.9131688 19.1330246 8.9212276 Diagonal vibrational hyperpolarizability: -322.5912299 0.0444806 -9.9743532 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 -- -647.4394 42.4188 131.4447 Red. masses -- 7.8763 4.4544 6.9183 Frc consts -- 1.9452 0.0047 0.0704 IR Inten -- 67.5145 0.5152 0.0050 Raman Activ -- 122.9953 0.4899 3.1650 Depolar (P) -- 0.5616 0.7500 0.7500 Depolar (U) -- 0.7193 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.10 0.04 -0.05 -0.09 -0.07 0.10 0.14 -0.04 2 1 0.21 0.00 -0.15 -0.07 -0.19 -0.12 0.18 0.18 -0.07 3 6 0.04 -0.10 0.04 0.05 -0.09 0.07 -0.10 0.14 0.04 4 1 0.21 0.00 -0.15 0.07 -0.19 0.12 -0.18 0.18 0.07 5 6 0.29 0.11 -0.23 -0.02 0.02 -0.03 0.02 -0.15 0.04 6 1 -0.21 -0.04 0.10 -0.05 0.07 -0.04 0.00 -0.20 0.08 7 6 0.29 -0.11 -0.23 0.02 0.02 0.03 -0.02 -0.15 -0.04 8 1 -0.21 0.04 0.10 0.05 0.07 0.04 0.00 -0.20 -0.08 9 6 -0.33 0.09 0.17 -0.11 0.04 -0.11 0.19 0.04 -0.06 10 1 -0.13 0.06 0.07 -0.17 0.04 -0.20 0.35 0.02 -0.09 11 6 -0.33 -0.09 0.17 0.11 0.04 0.11 -0.19 0.04 0.06 12 1 -0.13 -0.06 0.07 0.17 0.04 0.20 -0.35 0.02 0.09 13 6 -0.01 0.00 0.00 -0.11 0.19 -0.05 0.04 0.03 -0.01 14 1 0.02 0.01 -0.10 -0.18 0.35 -0.02 0.03 -0.01 0.07 15 1 0.10 -0.03 0.13 -0.19 0.14 -0.11 -0.01 0.08 -0.09 16 6 -0.01 0.00 0.00 0.11 0.19 0.05 -0.04 0.03 0.01 17 1 0.02 -0.01 -0.10 0.18 0.34 0.02 -0.03 -0.01 -0.07 18 1 0.10 0.03 0.13 0.19 0.14 0.11 0.01 0.08 0.09 19 6 0.03 -0.01 0.00 0.00 -0.05 0.08 -0.11 -0.06 0.02 20 6 0.03 0.01 0.00 0.00 -0.05 -0.08 0.11 -0.06 -0.02 21 8 -0.02 0.00 0.00 -0.01 -0.07 0.18 -0.32 -0.01 0.11 22 8 -0.02 0.00 0.00 0.01 -0.07 -0.18 0.32 -0.01 -0.11 23 8 0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 155.0651 192.6556 230.1039 Red. masses -- 8.9821 13.6553 5.5488 Frc consts -- 0.1272 0.2986 0.1731 IR Inten -- 6.3327 0.2324 0.8698 Raman Activ -- 1.5750 0.1579 2.1999 Depolar (P) -- 0.4318 0.7496 0.7500 Depolar (U) -- 0.6031 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.05 0.07 0.00 0.03 -0.10 0.10 0.09 2 1 0.07 0.00 0.08 0.05 0.00 0.04 -0.16 0.12 0.15 3 6 0.12 0.00 0.05 0.07 0.00 0.03 0.10 0.10 -0.09 4 1 0.07 0.00 0.08 0.05 0.00 0.04 0.16 0.12 -0.15 5 6 0.05 0.00 -0.19 0.02 0.00 -0.10 -0.04 -0.12 0.06 6 1 0.05 -0.02 -0.17 0.09 0.00 -0.13 0.08 -0.15 0.02 7 6 0.05 0.00 -0.19 0.02 0.00 -0.10 0.04 -0.12 -0.06 8 1 0.05 0.01 -0.17 0.09 0.00 -0.13 -0.08 -0.15 -0.02 9 6 0.18 0.00 -0.02 0.08 0.00 0.01 -0.23 0.13 0.19 10 1 0.20 -0.01 -0.04 0.08 0.00 0.00 -0.25 0.14 0.22 11 6 0.18 0.00 -0.02 0.08 0.00 0.01 0.23 0.13 -0.19 12 1 0.20 0.01 -0.04 0.08 0.00 0.00 0.25 0.14 -0.23 13 6 0.23 0.00 -0.03 0.12 0.00 0.00 -0.08 0.05 0.09 14 1 0.22 0.02 -0.04 0.12 -0.02 0.01 -0.09 0.13 0.04 15 1 0.24 -0.01 -0.02 0.12 -0.01 0.00 -0.05 -0.10 0.20 16 6 0.23 0.00 -0.03 0.12 0.00 0.00 0.08 0.05 -0.09 17 1 0.22 -0.02 -0.04 0.12 0.02 0.01 0.09 0.12 -0.04 18 1 0.24 0.01 -0.02 0.12 0.00 0.00 0.05 -0.10 -0.20 19 6 -0.12 0.01 -0.03 -0.13 -0.01 0.04 -0.04 -0.07 -0.06 20 6 -0.12 -0.01 -0.03 -0.13 0.01 0.04 0.04 -0.07 0.06 21 8 -0.33 0.02 0.19 0.15 -0.04 -0.23 -0.10 -0.05 -0.06 22 8 -0.33 -0.02 0.19 0.15 0.04 -0.23 0.10 -0.05 0.06 23 8 -0.11 0.00 -0.04 -0.60 0.00 0.50 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 263.2551 265.2052 403.2811 Red. masses -- 1.9083 3.7308 3.4708 Frc consts -- 0.0779 0.1546 0.3326 IR Inten -- 0.0225 3.6695 5.7740 Raman Activ -- 0.7983 4.9173 12.1980 Depolar (P) -- 0.7499 0.7459 0.4465 Depolar (U) -- 0.8571 0.8545 0.6173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.04 0.21 0.00 -0.08 -0.08 0.00 0.13 2 1 -0.10 -0.04 0.08 0.39 0.00 -0.21 -0.21 -0.01 0.22 3 6 0.05 -0.04 -0.04 0.20 0.01 -0.07 -0.08 0.00 0.13 4 1 0.12 -0.04 -0.09 0.38 0.01 -0.20 -0.21 0.01 0.22 5 6 -0.02 0.00 0.02 -0.03 0.00 -0.02 0.09 -0.01 -0.15 6 1 0.00 0.00 0.01 -0.05 0.00 -0.01 0.10 0.00 -0.17 7 6 0.01 0.00 -0.02 -0.03 0.00 -0.01 0.09 0.01 -0.15 8 1 0.00 0.00 -0.01 -0.05 0.00 0.00 0.10 0.00 -0.17 9 6 -0.04 0.00 0.01 0.07 0.00 0.09 0.10 -0.02 -0.04 10 1 -0.10 0.01 0.00 0.11 -0.01 0.11 0.16 -0.03 -0.08 11 6 0.05 0.00 0.00 0.06 0.00 0.09 0.10 0.02 -0.04 12 1 0.11 0.01 0.01 0.10 0.01 0.11 0.16 0.03 -0.08 13 6 0.16 0.03 -0.05 -0.15 0.00 0.16 -0.15 0.01 0.05 14 1 0.30 -0.13 -0.28 -0.18 0.00 0.29 -0.20 0.00 0.25 15 1 0.40 0.23 0.11 -0.27 0.00 0.04 -0.32 0.01 -0.13 16 6 -0.17 0.03 0.06 -0.13 0.00 0.16 -0.15 -0.01 0.05 17 1 -0.31 -0.12 0.30 -0.14 0.02 0.25 -0.20 0.00 0.25 18 1 -0.42 0.23 -0.11 -0.21 -0.03 0.06 -0.32 -0.01 -0.13 19 6 0.00 0.00 -0.01 -0.03 0.00 -0.05 0.03 0.00 -0.06 20 6 0.00 0.00 0.00 -0.03 0.00 -0.05 0.03 0.00 -0.06 21 8 -0.03 0.00 0.04 -0.05 0.02 -0.08 0.06 -0.04 0.07 22 8 0.02 0.00 -0.05 -0.05 -0.01 -0.07 0.06 0.04 0.07 23 8 0.00 -0.01 0.00 -0.01 0.00 -0.05 -0.05 0.00 -0.04 10 11 12 A A A Frequencies -- 436.1857 483.8232 588.0690 Red. masses -- 8.3189 6.0036 4.1019 Frc consts -- 0.9325 0.8280 0.8358 IR Inten -- 11.0882 0.3514 0.2500 Raman Activ -- 1.5547 10.4195 5.7891 Depolar (P) -- 0.7479 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.10 0.02 0.02 -0.08 0.20 -0.14 0.00 2 1 0.20 0.01 -0.18 0.05 -0.03 -0.13 0.47 -0.06 -0.14 3 6 0.07 0.01 -0.10 -0.02 0.02 0.08 -0.20 -0.14 0.00 4 1 0.20 -0.01 -0.18 -0.05 -0.03 0.13 -0.47 -0.06 0.14 5 6 -0.18 -0.03 -0.07 -0.24 -0.04 0.27 -0.02 -0.03 0.02 6 1 -0.23 0.01 -0.08 -0.21 -0.19 0.38 0.04 -0.06 0.02 7 6 -0.18 0.03 -0.07 0.24 -0.04 -0.27 0.02 -0.03 -0.02 8 1 -0.23 -0.01 -0.08 0.21 -0.19 -0.38 -0.04 -0.06 -0.02 9 6 -0.07 0.00 0.06 -0.05 0.00 -0.02 0.01 -0.03 0.15 10 1 -0.15 0.02 0.12 0.03 -0.01 0.03 -0.03 -0.05 -0.07 11 6 -0.07 0.00 0.06 0.05 0.00 0.02 -0.02 -0.03 -0.15 12 1 -0.15 -0.02 0.12 -0.03 -0.01 -0.03 0.03 -0.05 0.07 13 6 0.07 -0.01 0.02 -0.03 -0.11 -0.04 0.03 0.15 0.16 14 1 0.11 0.00 -0.11 -0.06 -0.06 -0.03 0.08 0.09 0.11 15 1 0.17 0.01 0.12 -0.06 -0.12 -0.06 0.09 0.09 0.25 16 6 0.07 0.01 0.02 0.03 -0.11 0.04 -0.03 0.15 -0.16 17 1 0.11 0.00 -0.11 0.06 -0.06 0.03 -0.08 0.09 -0.11 18 1 0.17 -0.01 0.12 0.06 -0.12 0.06 -0.09 0.09 -0.25 19 6 -0.07 -0.01 -0.08 0.13 0.07 -0.14 0.02 0.02 -0.01 20 6 -0.07 0.01 -0.08 -0.13 0.07 0.14 -0.02 0.02 0.01 21 8 0.22 -0.20 0.24 0.03 0.04 0.14 0.02 0.02 0.03 22 8 0.22 0.20 0.24 -0.03 0.04 -0.14 -0.02 0.02 -0.03 23 8 -0.19 0.00 -0.22 0.00 0.06 0.00 0.00 0.03 0.00 13 14 15 A A A Frequencies -- 619.3999 635.2650 648.8664 Red. masses -- 3.0795 5.8161 4.5385 Frc consts -- 0.6961 1.3829 1.1258 IR Inten -- 0.5107 0.0777 11.1512 Raman Activ -- 3.9436 16.4160 1.2373 Depolar (P) -- 0.7500 0.2756 0.7500 Depolar (U) -- 0.8571 0.4321 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 0.18 0.15 0.03 0.18 -0.03 -0.06 0.12 2 1 -0.28 0.06 0.39 0.08 -0.20 0.06 -0.13 0.01 0.25 3 6 0.09 -0.04 -0.18 0.15 -0.03 0.18 0.03 -0.06 -0.12 4 1 0.28 0.06 -0.39 0.08 0.20 0.06 0.13 0.01 -0.25 5 6 0.05 -0.07 0.05 -0.06 0.02 0.05 -0.20 0.12 -0.01 6 1 0.11 -0.19 0.13 -0.12 0.00 0.10 -0.36 0.28 -0.08 7 6 -0.05 -0.07 -0.05 -0.06 -0.02 0.05 0.20 0.12 0.01 8 1 -0.11 -0.19 -0.13 -0.12 0.00 0.10 0.36 0.28 0.08 9 6 0.12 -0.04 -0.02 0.03 0.30 -0.02 0.08 -0.04 0.00 10 1 0.02 -0.03 -0.05 0.10 0.28 -0.14 -0.02 -0.03 -0.03 11 6 -0.12 -0.04 0.02 0.03 -0.30 -0.02 -0.08 -0.04 0.00 12 1 -0.02 -0.03 0.05 0.10 -0.28 -0.14 0.02 -0.03 0.03 13 6 0.00 0.07 0.04 -0.07 0.06 -0.20 0.01 0.05 0.03 14 1 -0.07 0.10 0.22 -0.11 -0.02 0.05 -0.04 0.07 0.16 15 1 -0.18 0.04 -0.12 -0.16 -0.12 -0.22 -0.12 0.02 -0.08 16 6 0.00 0.07 -0.04 -0.07 -0.06 -0.20 -0.01 0.05 -0.03 17 1 0.07 0.10 -0.22 -0.11 0.02 0.05 0.04 0.07 -0.16 18 1 0.18 0.04 0.12 -0.16 0.12 -0.22 0.12 0.02 0.08 19 6 -0.01 0.05 -0.06 -0.06 -0.05 0.05 0.15 -0.09 0.05 20 6 0.01 0.05 0.06 -0.06 0.05 0.05 -0.15 -0.09 -0.05 21 8 0.06 -0.01 0.07 0.01 -0.07 -0.02 -0.12 0.05 -0.09 22 8 -0.06 -0.01 -0.07 0.01 0.07 -0.01 0.12 0.05 0.09 23 8 0.00 0.06 0.00 0.03 0.00 -0.03 0.00 -0.10 0.00 16 17 18 A A A Frequencies -- 685.7545 791.5214 810.4075 Red. masses -- 10.5925 8.3409 3.4204 Frc consts -- 2.9349 3.0789 1.3235 IR Inten -- 1.7455 20.7683 3.5165 Raman Activ -- 10.3106 0.4406 5.9834 Depolar (P) -- 0.1273 0.7500 0.3473 Depolar (U) -- 0.2259 0.8571 0.5156 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.03 0.04 -0.03 0.01 0.05 -0.02 -0.03 2 1 -0.03 -0.06 0.04 0.07 -0.01 0.01 -0.30 0.00 0.25 3 6 0.05 0.00 0.03 -0.04 -0.03 -0.01 0.05 0.02 -0.03 4 1 -0.03 0.06 0.04 -0.07 -0.01 -0.01 -0.30 0.00 0.25 5 6 0.00 -0.05 0.05 0.12 0.35 0.15 -0.04 -0.03 0.02 6 1 -0.20 0.21 -0.08 0.03 0.30 0.24 -0.06 -0.03 0.03 7 6 0.00 0.05 0.05 -0.12 0.35 -0.15 -0.04 0.03 0.02 8 1 -0.20 -0.21 -0.08 -0.03 0.30 -0.24 -0.06 0.03 0.03 9 6 -0.02 0.11 0.01 0.04 0.00 0.00 -0.01 0.06 0.02 10 1 -0.13 0.13 0.05 -0.11 0.03 0.06 -0.37 0.14 0.25 11 6 -0.02 -0.11 0.01 -0.04 0.00 0.00 -0.01 -0.06 0.02 12 1 -0.13 -0.13 0.05 0.11 0.03 -0.06 -0.37 -0.14 0.25 13 6 -0.02 0.02 -0.05 0.01 0.00 0.01 -0.03 -0.01 0.00 14 1 0.00 -0.06 -0.04 -0.01 0.01 0.09 0.02 -0.09 -0.07 15 1 0.01 -0.01 -0.01 -0.07 -0.01 -0.05 0.04 0.05 0.04 16 6 -0.02 -0.02 -0.05 -0.01 0.00 -0.01 -0.03 0.01 0.00 17 1 0.00 0.06 -0.04 0.01 0.01 -0.09 0.02 0.09 -0.07 18 1 0.01 0.01 -0.01 0.07 -0.01 0.05 0.04 -0.05 0.04 19 6 0.03 0.36 -0.06 -0.13 -0.04 -0.28 0.20 -0.05 -0.19 20 6 0.03 -0.36 -0.06 0.13 -0.04 0.28 0.20 0.05 -0.19 21 8 0.10 0.39 0.09 -0.08 -0.21 -0.01 -0.06 -0.02 0.04 22 8 0.10 -0.39 0.09 0.08 -0.21 0.01 -0.06 0.02 0.04 23 8 -0.21 0.00 -0.13 0.00 -0.03 0.00 -0.04 0.00 0.13 19 20 21 A A A Frequencies -- 819.3727 847.7859 861.3072 Red. masses -- 1.4508 6.5398 3.5387 Frc consts -- 0.5739 2.7694 1.5467 IR Inten -- 131.1593 1.6524 12.2513 Raman Activ -- 7.8586 10.2410 16.5633 Depolar (P) -- 0.2206 0.7500 0.0223 Depolar (U) -- 0.3615 0.8571 0.0437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.05 0.04 -0.04 0.02 -0.07 0.01 -0.04 2 1 0.31 -0.04 -0.25 -0.05 -0.01 0.11 0.05 -0.11 -0.21 3 6 -0.04 -0.02 0.05 -0.04 -0.04 -0.02 -0.07 -0.01 -0.04 4 1 0.31 0.04 -0.25 0.05 -0.01 -0.11 0.05 0.11 -0.21 5 6 -0.02 0.02 0.03 -0.14 0.02 0.17 -0.02 -0.01 0.00 6 1 -0.29 -0.01 0.16 -0.33 0.03 0.25 0.10 0.03 -0.09 7 6 -0.02 -0.02 0.03 0.14 0.02 -0.17 -0.02 0.01 0.00 8 1 -0.29 0.01 0.16 0.33 0.03 -0.25 0.10 -0.03 -0.09 9 6 0.01 -0.04 0.01 0.02 0.04 -0.01 -0.03 0.14 -0.10 10 1 0.37 -0.12 -0.21 -0.16 0.07 0.04 0.07 0.11 -0.40 11 6 0.01 0.04 0.01 -0.02 0.04 0.01 -0.03 -0.14 -0.10 12 1 0.37 0.12 -0.21 0.16 0.07 -0.04 0.07 -0.11 -0.40 13 6 -0.02 0.00 -0.04 0.04 -0.01 0.00 0.05 0.21 0.17 14 1 0.02 -0.05 -0.10 0.00 -0.04 0.16 0.09 0.21 0.09 15 1 0.04 0.01 0.02 -0.04 -0.01 -0.08 0.06 0.17 0.20 16 6 -0.02 0.00 -0.04 -0.04 -0.01 0.00 0.05 -0.21 0.17 17 1 0.02 0.05 -0.10 0.00 -0.04 -0.16 0.09 -0.21 0.09 18 1 0.04 -0.01 0.02 0.04 -0.01 0.08 0.06 -0.17 0.20 19 6 0.07 -0.01 -0.06 -0.33 0.03 0.26 0.03 0.00 -0.02 20 6 0.07 0.01 -0.06 0.33 0.03 -0.26 0.03 0.00 -0.02 21 8 -0.01 0.00 0.02 0.07 -0.04 -0.07 -0.01 0.00 0.01 22 8 -0.01 0.00 0.02 -0.07 -0.04 0.07 -0.01 0.00 0.01 23 8 -0.03 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.02 22 23 24 A A A Frequencies -- 897.2803 926.2401 937.8470 Red. masses -- 1.1942 7.1365 1.7704 Frc consts -- 0.5665 3.6073 0.9174 IR Inten -- 4.4056 1.1660 0.9677 Raman Activ -- 10.1570 4.0381 16.0267 Depolar (P) -- 0.4461 0.5376 0.7500 Depolar (U) -- 0.6170 0.6993 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 0.01 -0.02 -0.08 0.05 0.02 2 1 -0.05 0.06 0.05 -0.19 0.03 0.13 0.16 0.06 -0.14 3 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.08 0.05 -0.02 4 1 -0.05 -0.06 0.05 -0.19 -0.03 0.13 -0.16 0.06 0.14 5 6 0.01 0.02 0.02 0.27 0.03 0.28 -0.05 0.02 0.01 6 1 -0.24 -0.02 0.16 0.15 0.14 0.27 0.09 0.09 -0.10 7 6 0.01 -0.02 0.02 0.27 -0.03 0.28 0.05 0.02 -0.01 8 1 -0.24 0.02 0.16 0.15 -0.14 0.27 -0.09 0.09 0.10 9 6 -0.01 -0.02 0.00 0.01 0.01 -0.03 -0.03 -0.12 0.05 10 1 -0.04 -0.02 -0.01 0.08 -0.01 -0.07 0.50 -0.21 -0.20 11 6 -0.01 0.02 0.00 0.01 0.00 -0.03 0.03 -0.12 -0.05 12 1 -0.04 0.02 0.00 0.09 0.01 -0.07 -0.50 -0.21 0.20 13 6 0.07 0.02 0.00 -0.03 0.01 0.02 -0.04 0.04 -0.01 14 1 -0.15 0.34 0.28 0.07 -0.11 -0.11 -0.01 0.09 -0.17 15 1 -0.27 -0.26 -0.21 0.11 0.14 0.10 0.06 0.09 0.07 16 6 0.07 -0.02 0.00 -0.03 -0.01 0.02 0.04 0.04 0.01 17 1 -0.15 -0.34 0.28 0.07 0.11 -0.11 0.01 0.09 0.17 18 1 -0.27 0.26 -0.21 0.11 -0.14 0.10 -0.06 0.09 -0.07 19 6 0.01 0.00 -0.01 -0.01 -0.06 -0.06 -0.05 0.01 0.00 20 6 0.01 0.00 -0.01 -0.01 0.06 -0.06 0.05 0.01 0.00 21 8 0.00 0.00 0.00 -0.05 -0.09 -0.03 0.01 -0.01 0.00 22 8 0.00 0.00 0.00 -0.05 0.09 -0.03 -0.01 -0.01 0.00 23 8 -0.02 0.00 0.00 -0.28 0.00 -0.27 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 952.7761 973.8759 1009.8644 Red. masses -- 2.3849 1.2461 7.6804 Frc consts -- 1.2756 0.6963 4.6149 IR Inten -- 3.4070 21.5750 101.7068 Raman Activ -- 1.4809 23.3002 0.1496 Depolar (P) -- 0.7500 0.5496 0.7500 Depolar (U) -- 0.8571 0.7093 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 -0.04 -0.03 -0.02 0.04 -0.01 0.01 0.01 2 1 -0.12 -0.20 -0.16 0.27 -0.07 -0.21 0.09 0.03 -0.05 3 6 0.10 -0.01 0.04 -0.03 0.02 0.04 0.01 0.01 -0.01 4 1 0.12 -0.20 0.16 0.27 0.07 -0.21 -0.09 0.03 0.05 5 6 0.01 0.01 0.01 0.00 -0.02 0.03 0.14 0.04 0.14 6 1 -0.07 -0.02 0.06 0.46 0.09 -0.26 0.27 -0.25 0.33 7 6 -0.01 0.01 -0.01 0.00 0.02 0.03 -0.14 0.04 -0.14 8 1 0.07 -0.02 -0.06 0.46 -0.09 -0.26 -0.27 -0.25 -0.33 9 6 0.00 0.07 -0.09 -0.02 -0.01 0.04 0.00 -0.03 0.02 10 1 0.22 0.02 -0.33 -0.09 0.00 0.07 0.05 -0.04 -0.01 11 6 0.00 0.07 0.09 -0.02 0.01 0.04 0.00 -0.03 -0.02 12 1 -0.22 0.02 0.33 -0.09 0.00 0.07 -0.05 -0.04 0.01 13 6 0.03 -0.02 0.19 0.02 0.00 -0.04 -0.01 0.01 -0.01 14 1 0.11 -0.21 0.18 -0.07 0.14 0.05 -0.01 0.02 -0.03 15 1 0.08 -0.12 0.28 -0.09 -0.16 -0.06 0.01 0.03 0.00 16 6 -0.03 -0.02 -0.19 0.02 0.00 -0.04 0.01 0.01 0.01 17 1 -0.11 -0.21 -0.18 -0.07 -0.14 0.05 0.01 0.02 0.03 18 1 -0.08 -0.12 -0.28 -0.09 0.16 -0.06 -0.01 0.03 0.00 19 6 0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 0.12 0.04 20 6 0.00 0.00 0.00 0.03 0.01 -0.03 0.00 0.12 -0.04 21 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.17 -0.02 22 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.17 0.02 23 8 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.00 -0.55 0.00 28 29 30 A A A Frequencies -- 1066.1065 1067.3482 1097.1596 Red. masses -- 2.6864 1.7613 2.2154 Frc consts -- 1.7989 1.1822 1.5713 IR Inten -- 7.2029 4.7047 22.3235 Raman Activ -- 10.1412 14.9356 2.8565 Depolar (P) -- 0.2237 0.7499 0.7500 Depolar (U) -- 0.3656 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.12 0.08 -0.02 0.03 -0.03 -0.02 -0.05 0.15 2 1 0.11 -0.13 0.07 -0.07 0.07 0.03 0.46 -0.12 -0.26 3 6 0.08 0.12 0.08 0.02 0.04 0.04 0.02 -0.05 -0.15 4 1 0.11 0.13 0.07 0.07 0.08 -0.03 -0.46 -0.12 0.26 5 6 0.01 -0.01 -0.01 0.10 0.03 0.03 0.05 0.01 0.01 6 1 -0.09 -0.09 0.09 -0.41 -0.18 0.41 -0.14 -0.10 0.18 7 6 0.02 0.01 -0.01 -0.09 0.03 -0.03 -0.05 0.01 -0.01 8 1 -0.10 0.09 0.11 0.41 -0.18 -0.41 0.14 -0.10 -0.18 9 6 -0.01 -0.13 -0.01 0.00 -0.07 0.02 -0.01 0.11 0.02 10 1 -0.43 -0.10 -0.13 -0.04 -0.06 0.13 0.18 0.07 -0.19 11 6 -0.01 0.14 -0.01 0.00 -0.07 -0.02 0.01 0.11 -0.02 12 1 -0.43 0.10 -0.13 0.03 -0.05 -0.14 -0.18 0.06 0.19 13 6 -0.04 0.16 -0.05 -0.04 0.03 0.03 -0.02 -0.04 -0.08 14 1 0.00 0.20 -0.21 0.01 0.05 -0.17 -0.03 -0.05 -0.03 15 1 0.02 0.25 -0.02 0.09 0.08 0.14 0.00 -0.07 -0.06 16 6 -0.04 -0.16 -0.05 0.04 0.02 -0.03 0.02 -0.04 0.08 17 1 0.00 -0.20 -0.22 -0.01 0.05 0.17 0.03 -0.05 0.03 18 1 0.03 -0.25 -0.02 -0.09 0.07 -0.14 0.00 -0.07 0.05 19 6 -0.01 0.00 0.01 0.06 -0.05 0.07 0.04 -0.03 0.03 20 6 -0.01 0.00 0.02 -0.06 -0.05 -0.07 -0.04 -0.03 -0.03 21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 0.04 0.00 31 32 33 A A A Frequencies -- 1116.5018 1149.0882 1161.0188 Red. masses -- 1.4135 1.5520 2.1290 Frc consts -- 1.0382 1.2074 1.6908 IR Inten -- 2.4915 0.1727 27.5742 Raman Activ -- 2.0261 0.2572 0.7474 Depolar (P) -- 0.6957 0.7500 0.7498 Depolar (U) -- 0.8205 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 0.09 -0.04 0.00 -0.03 0.02 -0.03 2 1 -0.23 0.14 0.27 -0.30 0.03 0.34 0.02 -0.03 -0.11 3 6 0.05 -0.01 -0.04 -0.09 -0.04 0.00 0.03 0.02 0.03 4 1 -0.23 -0.14 0.27 0.30 0.03 -0.34 -0.02 -0.03 0.11 5 6 -0.02 0.02 0.01 0.01 0.02 0.04 0.03 0.04 0.10 6 1 0.14 0.22 -0.21 0.23 0.00 -0.03 0.57 -0.07 -0.03 7 6 -0.03 -0.02 0.01 -0.01 0.02 -0.04 -0.03 0.04 -0.10 8 1 0.14 -0.22 -0.21 -0.23 0.00 0.03 -0.57 -0.07 0.03 9 6 -0.04 -0.03 0.07 -0.01 0.06 0.00 -0.02 -0.02 0.02 10 1 0.39 -0.11 -0.15 0.28 0.00 -0.20 0.01 -0.02 0.04 11 6 -0.04 0.03 0.07 0.01 0.06 0.00 0.02 -0.02 -0.02 12 1 0.39 0.11 -0.15 -0.28 0.00 0.20 -0.01 -0.02 -0.04 13 6 -0.02 0.06 -0.03 -0.08 -0.02 -0.02 0.09 0.01 0.00 14 1 -0.03 0.15 -0.11 0.00 -0.07 -0.21 -0.02 0.09 0.23 15 1 0.01 -0.01 0.03 0.12 0.01 0.16 -0.13 -0.05 -0.18 16 6 -0.02 -0.06 -0.03 0.08 -0.02 0.02 -0.09 0.01 0.00 17 1 -0.03 -0.15 -0.11 0.00 -0.07 0.21 0.02 0.09 -0.23 18 1 0.01 0.01 0.03 -0.12 0.01 -0.16 0.13 -0.05 0.18 19 6 0.00 0.01 -0.02 0.02 -0.02 0.03 0.08 -0.08 0.10 20 6 0.00 -0.01 -0.02 -0.02 -0.02 -0.03 -0.08 -0.08 -0.10 21 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 23 8 0.02 0.00 0.02 0.00 0.02 0.00 0.00 0.07 0.00 34 35 36 A A A Frequencies -- 1166.1529 1182.1260 1189.1027 Red. masses -- 1.5245 1.5741 1.6792 Frc consts -- 1.2215 1.2960 1.3989 IR Inten -- 27.6617 15.4064 2.5763 Raman Activ -- 29.1502 1.6042 8.9136 Depolar (P) -- 0.2225 0.7500 0.4792 Depolar (U) -- 0.3641 0.8571 0.6479 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.03 0.03 -0.01 -0.05 -0.06 0.10 -0.01 2 1 0.01 -0.14 -0.03 -0.19 0.02 0.14 0.19 0.33 -0.04 3 6 0.02 0.04 0.03 -0.03 -0.02 0.05 -0.06 -0.10 -0.01 4 1 0.01 0.14 -0.03 0.20 0.02 -0.14 0.19 -0.33 -0.04 5 6 0.02 0.08 0.03 0.03 0.00 -0.04 0.02 0.03 0.01 6 1 -0.20 0.54 -0.24 -0.28 -0.04 0.12 -0.13 0.24 -0.09 7 6 0.02 -0.08 0.03 -0.03 0.00 0.04 0.02 -0.03 0.01 8 1 -0.20 -0.54 -0.24 0.28 -0.04 -0.12 -0.14 -0.24 -0.09 9 6 -0.02 -0.01 -0.05 -0.07 0.01 0.07 0.07 0.00 0.02 10 1 -0.16 -0.01 -0.14 0.34 -0.07 -0.20 -0.14 0.07 0.38 11 6 -0.02 0.01 -0.05 0.07 0.01 -0.07 0.07 0.00 0.02 12 1 -0.16 0.01 -0.14 -0.34 -0.07 0.20 -0.13 -0.07 0.38 13 6 0.01 -0.05 0.03 0.10 0.00 -0.03 -0.01 0.09 -0.03 14 1 0.01 -0.10 0.08 -0.04 0.11 0.24 0.01 0.04 -0.04 15 1 -0.02 -0.02 -0.02 -0.16 -0.09 -0.23 -0.01 0.24 -0.09 16 6 0.01 0.05 0.03 -0.10 0.00 0.03 -0.01 -0.09 -0.03 17 1 0.01 0.10 0.08 0.04 0.11 -0.24 0.01 -0.04 -0.04 18 1 -0.02 0.02 -0.02 0.16 -0.09 0.23 -0.01 -0.24 -0.09 19 6 -0.04 0.02 -0.04 0.00 0.01 -0.02 -0.02 0.01 -0.01 20 6 -0.04 -0.02 -0.04 0.00 0.01 0.02 -0.02 -0.01 -0.01 21 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 22 8 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 23 8 0.04 0.00 0.04 0.00 -0.01 0.00 0.02 0.00 0.02 37 38 39 A A A Frequencies -- 1294.3534 1303.3113 1317.4815 Red. masses -- 1.2204 2.0974 1.5851 Frc consts -- 1.2046 2.0991 1.6210 IR Inten -- 1.1531 221.5360 114.5185 Raman Activ -- 9.8173 61.2683 10.8177 Depolar (P) -- 0.7500 0.2228 0.2192 Depolar (U) -- 0.8571 0.3644 0.3596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.02 0.03 0.05 0.02 0.00 -0.02 0.00 2 1 -0.17 -0.35 -0.14 0.17 0.41 0.17 -0.15 -0.34 -0.13 3 6 0.03 -0.04 0.02 0.03 -0.05 0.02 0.00 0.02 0.00 4 1 0.17 -0.35 0.14 0.17 -0.41 0.17 -0.15 0.34 -0.13 5 6 0.00 0.00 0.00 -0.07 0.05 -0.02 -0.02 0.03 -0.03 6 1 -0.01 0.02 -0.02 0.04 0.10 -0.11 -0.15 0.21 -0.11 7 6 0.00 0.00 0.00 -0.07 -0.05 -0.02 -0.02 -0.03 -0.03 8 1 0.01 0.02 0.02 0.04 -0.10 -0.11 -0.15 -0.21 -0.11 9 6 0.05 0.04 0.05 -0.02 -0.02 -0.03 0.02 0.00 -0.01 10 1 0.29 0.06 0.47 -0.20 -0.03 -0.32 0.16 0.03 0.34 11 6 -0.05 0.04 -0.05 -0.02 0.02 -0.03 0.02 0.00 -0.01 12 1 -0.29 0.06 -0.47 -0.19 0.03 -0.31 0.16 -0.03 0.34 13 6 -0.01 0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.01 0.01 14 1 -0.01 0.03 -0.03 0.04 -0.19 0.14 -0.05 0.25 -0.17 15 1 0.01 0.09 -0.02 -0.02 0.05 -0.05 0.04 0.04 0.04 16 6 0.01 0.01 0.01 0.01 0.02 0.01 -0.01 0.01 0.01 17 1 0.01 0.03 0.03 0.04 0.19 0.14 -0.05 -0.25 -0.17 18 1 -0.01 0.09 0.02 -0.02 -0.06 -0.05 0.04 -0.04 0.04 19 6 -0.01 0.00 0.00 0.12 -0.06 0.10 0.08 -0.05 0.09 20 6 0.01 0.00 0.00 0.12 0.06 0.10 0.08 0.05 0.09 21 8 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.01 -0.01 22 8 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 23 8 0.00 -0.01 0.00 -0.08 0.00 -0.07 -0.05 0.00 -0.05 40 41 42 A A A Frequencies -- 1380.0323 1407.6516 1419.9611 Red. masses -- 1.1121 1.8133 1.0865 Frc consts -- 1.2479 2.1170 1.2907 IR Inten -- 4.9900 21.8777 1.5982 Raman Activ -- 8.5913 31.5967 3.9265 Depolar (P) -- 0.5577 0.2893 0.7498 Depolar (U) -- 0.7160 0.4488 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.05 -0.07 -0.06 0.00 0.00 0.01 2 1 -0.08 -0.17 -0.06 -0.07 -0.11 -0.07 -0.02 -0.04 0.00 3 6 0.00 0.01 -0.01 -0.05 0.07 -0.06 0.00 0.00 -0.01 4 1 -0.08 0.17 -0.06 -0.07 0.11 -0.07 0.02 -0.04 0.01 5 6 -0.01 0.01 0.01 0.02 -0.03 -0.02 0.00 0.00 0.01 6 1 0.08 -0.04 0.01 -0.17 0.12 -0.06 -0.01 0.04 -0.02 7 6 -0.01 -0.01 0.01 0.02 0.03 -0.02 0.00 0.00 -0.01 8 1 0.08 0.04 0.01 -0.17 -0.12 -0.06 0.01 0.04 0.02 9 6 -0.04 -0.01 0.02 0.05 0.00 0.09 0.03 0.00 -0.02 10 1 0.13 -0.03 0.08 -0.04 0.00 -0.05 -0.01 0.01 0.02 11 6 -0.04 0.01 0.02 0.05 0.00 0.09 -0.03 0.00 0.02 12 1 0.13 0.03 0.08 -0.04 0.00 -0.05 0.01 0.01 -0.01 13 6 0.04 0.01 -0.01 -0.01 0.09 -0.06 0.05 -0.01 0.00 14 1 0.07 -0.23 0.22 0.09 -0.42 0.29 -0.09 0.48 -0.19 15 1 -0.13 0.42 -0.35 0.04 -0.29 0.17 0.06 -0.42 0.20 16 6 0.04 -0.01 -0.01 -0.01 -0.09 -0.06 -0.05 -0.01 0.00 17 1 0.07 0.23 0.22 0.10 0.43 0.30 0.09 0.47 0.19 18 1 -0.13 -0.42 -0.35 0.04 0.28 0.16 -0.06 -0.42 -0.20 19 6 0.01 0.00 0.00 0.02 -0.02 0.04 0.00 0.00 0.00 20 6 0.01 0.00 0.00 0.02 0.02 0.04 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1465.3676 1515.0310 1529.0236 Red. masses -- 1.5289 1.3794 1.4032 Frc consts -- 1.9343 1.8655 1.9328 IR Inten -- 4.8851 7.4928 1.1106 Raman Activ -- 1.6446 0.3269 0.3155 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.02 -0.01 -0.06 0.00 2 1 0.02 0.03 0.00 -0.02 -0.08 -0.02 0.23 0.42 0.16 3 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.01 -0.06 0.00 4 1 -0.02 0.03 0.00 0.02 -0.08 0.02 -0.23 0.42 -0.16 5 6 0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.23 0.58 -0.28 0.00 0.01 -0.01 0.01 0.00 0.00 7 6 -0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.23 0.58 0.28 0.00 0.01 0.01 -0.01 0.00 0.00 9 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.06 0.02 -0.09 10 1 0.01 0.00 -0.02 -0.05 0.02 -0.11 0.27 0.03 0.38 11 6 0.01 0.00 0.00 0.00 0.02 0.00 0.06 0.02 0.09 12 1 -0.01 0.00 0.02 0.05 0.02 0.11 -0.27 0.03 -0.38 13 6 0.00 0.00 0.00 0.01 -0.09 0.08 0.02 0.00 0.04 14 1 0.01 -0.05 0.02 -0.07 0.36 -0.23 0.01 0.06 -0.02 15 1 -0.01 0.02 -0.02 -0.06 0.46 -0.24 -0.03 0.04 -0.02 16 6 0.00 0.00 0.00 -0.01 -0.09 -0.08 -0.02 0.00 -0.04 17 1 -0.01 -0.05 -0.02 0.07 0.36 0.23 -0.01 0.06 0.02 18 1 0.01 0.02 0.02 0.06 0.46 0.24 0.03 0.04 0.02 19 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.02 -0.01 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 46 47 48 A A A Frequencies -- 1545.5227 1600.9271 1655.5416 Red. masses -- 2.3413 1.7032 3.6741 Frc consts -- 3.2950 2.5719 5.9331 IR Inten -- 31.2940 4.0404 7.2584 Raman Activ -- 92.8370 5.2836 5.9807 Depolar (P) -- 0.2791 0.4929 0.7426 Depolar (U) -- 0.4364 0.6603 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.02 -0.02 0.09 -0.03 0.08 0.22 0.05 2 1 -0.11 -0.19 -0.06 -0.20 -0.26 -0.17 -0.19 -0.28 -0.12 3 6 0.03 -0.08 0.02 -0.02 -0.09 -0.03 0.08 -0.22 0.05 4 1 -0.11 0.19 -0.06 -0.20 0.26 -0.17 -0.19 0.28 -0.12 5 6 -0.05 0.19 0.00 -0.01 0.05 0.00 0.01 -0.21 0.02 6 1 0.30 -0.16 0.17 0.05 -0.02 0.04 -0.13 0.10 -0.21 7 6 -0.05 -0.19 0.00 -0.01 -0.05 0.00 0.01 0.21 0.02 8 1 0.30 0.16 0.17 0.05 0.02 0.04 -0.13 -0.10 -0.21 9 6 0.00 -0.06 -0.06 0.08 0.00 0.11 -0.05 -0.09 -0.05 10 1 -0.02 -0.03 0.22 -0.31 0.00 -0.42 -0.07 -0.09 0.00 11 6 0.00 0.06 -0.06 0.08 0.00 0.11 -0.05 0.09 -0.05 12 1 -0.02 0.03 0.22 -0.31 0.00 -0.42 -0.07 0.09 0.00 13 6 -0.01 0.07 0.00 -0.01 -0.04 -0.01 0.01 0.05 0.02 14 1 0.07 -0.21 0.10 -0.06 0.15 -0.10 0.15 -0.22 -0.10 15 1 0.02 -0.31 0.19 0.01 0.13 -0.07 -0.17 -0.23 -0.05 16 6 -0.01 -0.07 0.00 -0.01 0.04 -0.01 0.01 -0.05 0.02 17 1 0.07 0.21 0.10 -0.06 -0.15 -0.10 0.15 0.22 -0.10 18 1 0.02 0.31 0.19 0.01 -0.13 -0.07 -0.17 0.23 -0.05 19 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.02 20 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.02 21 8 0.01 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 22 8 0.01 -0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 -0.01 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1669.4398 1702.8716 1725.2611 Red. masses -- 1.1682 1.1369 2.6369 Frc consts -- 1.9183 1.9423 4.6243 IR Inten -- 17.4947 6.2576 14.1964 Raman Activ -- 14.0476 19.3703 12.3467 Depolar (P) -- 0.7500 0.7008 0.7500 Depolar (U) -- 0.8571 0.8241 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 0.01 0.03 0.01 0.13 0.10 0.12 2 1 0.03 0.13 0.02 -0.03 -0.04 -0.01 -0.10 -0.42 -0.05 3 6 0.03 -0.03 0.03 0.01 -0.03 0.01 -0.13 0.10 -0.12 4 1 -0.03 0.13 -0.02 -0.03 0.04 -0.01 0.10 -0.42 0.05 5 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.02 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.02 0.01 -0.01 9 6 0.02 0.01 0.02 -0.01 -0.02 -0.02 -0.11 -0.07 -0.12 10 1 -0.03 0.02 -0.04 0.00 -0.02 0.01 0.12 -0.09 0.20 11 6 -0.02 0.01 -0.02 -0.01 0.02 -0.02 0.11 -0.07 0.12 12 1 0.03 0.02 0.04 0.00 0.02 0.01 -0.12 -0.09 -0.20 13 6 -0.01 -0.04 -0.04 -0.01 -0.02 -0.05 0.01 0.00 0.00 14 1 -0.22 0.19 0.40 -0.21 0.16 0.44 -0.09 0.03 0.32 15 1 0.35 0.23 0.23 0.35 0.19 0.25 0.18 0.09 0.15 16 6 0.01 -0.04 0.04 -0.01 0.02 -0.05 -0.01 0.00 0.00 17 1 0.23 0.19 -0.40 -0.21 -0.16 0.44 0.09 0.03 -0.32 18 1 -0.35 0.23 -0.23 0.35 -0.19 0.25 -0.18 0.09 -0.15 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1980.5653 2064.3951 3206.8255 Red. masses -- 12.7055 12.3334 1.0742 Frc consts -- 29.3642 30.9685 6.5087 IR Inten -- 637.9284 229.8621 9.0407 Raman Activ -- 34.3242 96.4440 54.1773 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2160 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 5 6 0.02 -0.05 0.02 -0.03 0.04 -0.02 0.00 0.00 0.00 6 1 -0.05 0.09 -0.05 0.08 -0.13 0.03 0.00 0.00 0.00 7 6 -0.02 -0.05 -0.02 -0.03 -0.04 -0.02 0.00 0.00 0.00 8 1 0.05 0.09 0.05 0.08 0.13 0.03 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 10 1 0.04 0.00 0.00 0.02 0.01 -0.01 0.00 -0.01 0.00 11 6 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 12 1 -0.04 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.00 13 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.04 14 1 0.01 0.03 -0.04 -0.01 0.04 -0.02 0.10 0.03 0.01 15 1 -0.02 -0.01 -0.03 0.00 0.01 -0.01 -0.48 0.21 0.46 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.04 17 1 -0.01 0.03 0.04 -0.01 -0.04 -0.02 -0.10 0.03 -0.01 18 1 0.02 -0.01 0.03 0.00 -0.01 -0.01 0.48 0.21 -0.47 19 6 0.22 0.51 0.16 0.19 0.54 0.14 0.00 0.00 0.00 20 6 -0.22 0.51 -0.16 0.19 -0.54 0.14 0.00 0.00 0.00 21 8 -0.13 -0.34 -0.09 -0.11 -0.32 -0.08 0.00 0.00 0.00 22 8 0.13 -0.34 0.09 -0.11 0.32 -0.08 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3228.0360 3290.0888 3304.7125 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5742 6.9403 7.0226 IR Inten -- 20.7227 3.3022 7.8844 Raman Activ -- 182.1609 18.4158 38.7044 Depolar (P) -- 0.1832 0.7500 0.5738 Depolar (U) -- 0.3096 0.8571 0.7292 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 -0.01 0.00 -0.01 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 0.01 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.02 0.00 0.01 -0.04 0.00 -0.01 0.05 0.00 13 6 -0.03 0.02 0.04 -0.06 -0.02 -0.01 -0.06 -0.02 -0.01 14 1 -0.15 -0.05 -0.03 0.62 0.25 0.19 0.62 0.25 0.19 15 1 0.47 -0.20 -0.46 0.05 -0.03 -0.06 0.09 -0.05 -0.10 16 6 -0.03 -0.02 0.04 0.06 -0.02 0.01 -0.06 0.02 -0.01 17 1 -0.15 0.05 -0.03 -0.63 0.25 -0.19 0.61 -0.25 0.19 18 1 0.47 0.20 -0.46 -0.05 -0.03 0.06 0.09 0.05 -0.10 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3339.3814 3350.3923 3362.7599 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1327 7.1942 7.2865 IR Inten -- 1.1688 4.0991 10.0560 Raman Activ -- 48.9529 88.7479 19.6950 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 -0.02 0.02 -0.03 0.02 -0.01 0.02 2 1 0.33 -0.31 0.44 0.23 -0.22 0.31 -0.17 0.16 -0.23 3 6 0.03 0.03 0.04 -0.02 -0.02 -0.03 -0.02 -0.01 -0.02 4 1 -0.33 -0.31 -0.44 0.23 0.22 0.31 0.17 0.15 0.23 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 9 6 0.00 -0.03 0.00 -0.01 -0.05 0.01 -0.01 -0.05 0.00 10 1 0.04 0.32 -0.04 0.07 0.54 -0.06 0.08 0.61 -0.07 11 6 0.00 -0.03 0.00 -0.01 0.05 0.01 0.01 -0.05 0.00 12 1 -0.04 0.32 0.04 0.07 -0.54 -0.06 -0.08 0.62 0.07 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 0.01 0.04 0.02 0.01 0.03 0.01 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.04 -0.02 0.01 -0.03 0.01 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3372.9959 3469.9845 3487.5923 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3629 7.7393 7.8859 IR Inten -- 13.0614 0.1231 1.2559 Raman Activ -- 212.4029 42.8315 73.3630 Depolar (P) -- 0.1480 0.7500 0.1017 Depolar (U) -- 0.2578 0.8571 0.1847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.28 -0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.28 0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 6 1 0.00 0.00 0.00 -0.22 -0.42 -0.52 0.22 0.42 0.52 7 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 8 1 0.00 0.00 0.00 0.22 -0.42 0.52 0.22 -0.42 0.52 9 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.43 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 0.44 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1501.161372003.223532628.48780 X 1.00000 0.00001 0.00152 Y -0.00001 1.00000 0.00000 Z -0.00152 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04324 0.03295 Rotational constants (GHZ): 1.20223 0.90092 0.68661 1 imaginary frequencies ignored. Zero-point vibrational energy 513157.2 (Joules/Mol) 122.64751 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.03 189.12 223.10 277.19 331.07 (Kelvin) 378.76 381.57 580.23 627.57 696.11 846.10 891.18 914.00 933.57 986.65 1138.82 1165.99 1178.89 1219.77 1239.23 1290.98 1332.65 1349.35 1370.83 1401.19 1452.97 1533.89 1535.67 1578.57 1606.39 1653.28 1670.45 1677.83 1700.81 1710.85 1862.28 1875.17 1895.56 1985.56 2025.29 2043.00 2108.33 2179.79 2199.92 2223.66 2303.37 2381.95 2401.95 2450.05 2482.26 2849.59 2970.20 4613.90 4644.42 4733.70 4754.74 4804.62 4820.46 4838.26 4852.98 4992.53 5017.86 Zero-point correction= 0.195451 (Hartree/Particle) Thermal correction to Energy= 0.204911 Thermal correction to Enthalpy= 0.205856 Thermal correction to Gibbs Free Energy= 0.159901 Sum of electronic and zero-point Energies= -605.408140 Sum of electronic and thermal Energies= -605.398680 Sum of electronic and thermal Enthalpies= -605.397736 Sum of electronic and thermal Free Energies= -605.443690 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.584 37.054 96.719 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.806 31.092 24.834 Vibration 1 0.595 1.980 5.143 Vibration 2 0.612 1.922 2.925 Vibration 3 0.620 1.897 2.609 Vibration 4 0.635 1.850 2.202 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.640 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.282323D-73 -73.549254 -169.353415 Total V=0 0.224849D+17 16.351890 37.651618 Vib (Bot) 0.300368D-87 -87.522347 -201.527652 Vib (Bot) 1 0.487670D+01 0.688126 1.584469 Vib (Bot) 2 0.155039D+01 0.190442 0.438509 Vib (Bot) 3 0.130570D+01 0.115842 0.266736 Vib (Bot) 4 0.103784D+01 0.016131 0.037143 Vib (Bot) 5 0.855916D+00 -0.067569 -0.155584 Vib (Bot) 6 0.736621D+00 -0.132756 -0.305682 Vib (Bot) 7 0.730493D+00 -0.136384 -0.314036 Vib (Bot) 8 0.440902D+00 -0.355658 -0.818933 Vib (Bot) 9 0.397525D+00 -0.400636 -0.922497 Vib (Bot) 10 0.344542D+00 -0.462758 -1.065540 Vib (Bot) 11 0.257026D+00 -0.590023 -1.358578 Vib (Bot) 12 0.236250D+00 -0.626628 -1.442864 Vib (V=0) 0.239220D+03 2.378797 5.477382 Vib (V=0) 1 0.540226D+01 0.732576 1.686818 Vib (V=0) 2 0.212903D+01 0.328181 0.755664 Vib (V=0) 3 0.189816D+01 0.278332 0.640883 Vib (V=0) 4 0.165200D+01 0.218011 0.501989 Vib (V=0) 5 0.149126D+01 0.173553 0.399620 Vib (V=0) 6 0.139029D+01 0.143104 0.329510 Vib (V=0) 7 0.138522D+01 0.141520 0.325861 Vib (V=0) 8 0.116663D+01 0.066933 0.154118 Vib (V=0) 9 0.113877D+01 0.056436 0.129948 Vib (V=0) 10 0.110721D+01 0.044232 0.101847 Vib (V=0) 11 0.106219D+01 0.026204 0.060337 Vib (V=0) 12 0.105300D+01 0.022430 0.051648 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100642D+07 6.002778 13.821907 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011197 0.000008058 0.000002787 2 1 0.000001248 -0.000007723 0.000002363 3 6 -0.000010743 0.000006372 0.000001776 4 1 0.000000082 -0.000003245 0.000001036 5 6 0.000009882 -0.000003773 -0.000008212 6 1 -0.000005041 -0.000002365 -0.000003772 7 6 -0.000021033 0.000006796 0.000010155 8 1 0.000005289 -0.000007106 -0.000003113 9 6 0.000010541 -0.000014694 0.000002815 10 1 -0.000002879 0.000010233 -0.000001668 11 6 0.000016220 -0.000010591 -0.000023159 12 1 -0.000000401 0.000000030 0.000000290 13 6 0.000002784 0.000004217 -0.000005133 14 1 0.000000883 -0.000004018 -0.000002049 15 1 -0.000002992 -0.000000029 0.000006453 16 6 -0.000024487 0.000007752 0.000024350 17 1 0.000002228 0.000013434 -0.000004673 18 1 0.000001357 0.000000048 -0.000002004 19 6 0.000020627 0.000005264 -0.000039014 20 6 -0.000018833 -0.000012909 0.000003935 21 8 -0.000037201 -0.000000994 0.000015094 22 8 0.000018114 0.000004429 0.000005834 23 8 0.000023159 0.000000814 0.000015910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039014 RMS 0.000011788 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040142 RMS 0.000006543 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 --- -0.10868 0.00158 0.00600 0.01129 0.01214 Eigenvalues --- 0.01712 0.01879 0.01965 0.02370 0.02584 Eigenvalues --- 0.02787 0.03312 0.03950 0.04316 0.04790 Eigenvalues --- 0.05013 0.05327 0.05592 0.05915 0.06461 Eigenvalues --- 0.07267 0.07857 0.08639 0.09469 0.10113 Eigenvalues --- 0.10774 0.11513 0.12314 0.13036 0.13739 Eigenvalues --- 0.14390 0.15181 0.18642 0.19518 0.20718 Eigenvalues --- 0.21873 0.23471 0.25018 0.26627 0.27956 Eigenvalues --- 0.28301 0.29615 0.29838 0.35702 0.35993 Eigenvalues --- 0.36495 0.36784 0.38072 0.38205 0.38608 Eigenvalues --- 0.39751 0.39776 0.39818 0.39889 0.42523 Eigenvalues --- 0.42640 0.44000 0.50967 0.54090 0.57004 Eigenvalues --- 0.61116 1.01949 1.03512 Eigenvectors required to have negative eigenvalues: R8 R7 R2 D8 D42 1 0.59077 -0.21044 0.20642 0.19143 -0.18723 R3 D19 D49 R5 D38 1 -0.18039 0.16090 0.15753 -0.15171 -0.15052 Angle between quadratic step and forces= 76.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022084 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 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R2 2.64104 0.00001 0.00000 0.00003 0.00003 2.64107 R3 2.58899 0.00000 0.00000 0.00000 0.00000 2.58899 R4 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R5 2.58897 0.00001 0.00000 0.00002 0.00002 2.58899 R6 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R7 2.59486 -0.00001 0.00000 -0.00002 -0.00002 2.59484 R8 4.27234 -0.00001 0.00000 -0.00019 -0.00019 4.27215 R9 2.79953 -0.00001 0.00000 -0.00002 -0.00002 2.79951 R10 2.00938 0.00000 0.00000 -0.00001 -0.00001 2.00937 R11 2.79947 0.00001 0.00000 0.00004 0.00004 2.79951 R12 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02953 R13 2.87016 0.00000 0.00000 0.00000 0.00000 2.87016 R14 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 R15 2.87026 -0.00003 0.00000 -0.00010 -0.00010 2.87016 R16 2.03896 0.00000 0.00000 0.00001 0.00001 2.03897 R17 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R18 2.94571 0.00001 0.00000 0.00004 0.00004 2.94575 R19 2.03897 0.00001 0.00000 0.00000 0.00000 2.03897 R20 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04993 R21 2.25101 -0.00004 0.00000 -0.00003 -0.00003 2.25098 R22 2.63723 -0.00003 0.00000 -0.00008 -0.00008 2.63715 R23 2.25100 -0.00002 0.00000 -0.00002 -0.00002 2.25098 R24 2.63713 0.00000 0.00000 0.00002 0.00002 2.63715 A1 2.08350 0.00000 0.00000 0.00002 0.00002 2.08352 A2 2.09580 0.00000 0.00000 0.00004 0.00004 2.09583 A3 2.07680 0.00000 0.00000 -0.00002 -0.00002 2.07678 A4 2.08351 0.00000 0.00000 0.00000 0.00000 2.08352 A5 2.07677 0.00000 0.00000 0.00001 0.00001 2.07678 A6 2.09584 0.00000 0.00000 0.00000 0.00000 2.09583 A7 2.20946 0.00000 0.00000 0.00005 0.00005 2.20951 A8 1.57930 0.00000 0.00000 0.00003 0.00003 1.57932 A9 2.08975 0.00000 0.00000 -0.00006 -0.00006 2.08969 A10 1.87458 0.00001 0.00000 -0.00001 -0.00001 1.87457 A11 1.88507 0.00000 0.00000 0.00000 0.00000 1.88507 A12 1.68116 -0.00001 0.00000 0.00001 0.00001 1.68117 A13 2.20942 0.00001 0.00000 0.00009 0.00009 2.20951 A14 1.88507 0.00000 0.00000 0.00000 0.00000 1.88507 A15 2.08972 -0.00001 0.00000 -0.00003 -0.00003 2.08969 A16 2.09541 0.00000 0.00000 0.00003 0.00003 2.09544 A17 2.08752 0.00000 0.00000 -0.00007 -0.00007 2.08745 A18 2.02421 0.00001 0.00000 0.00007 0.00007 2.02428 A19 1.64384 0.00001 0.00000 0.00009 0.00009 1.64393 A20 2.09548 0.00000 0.00000 -0.00004 -0.00004 2.09544 A21 2.08739 0.00000 0.00000 0.00007 0.00007 2.08745 A22 1.71387 0.00000 0.00000 -0.00001 -0.00001 1.71387 A23 1.72127 -0.00001 0.00000 -0.00009 -0.00009 1.72118 A24 2.02430 0.00000 0.00000 -0.00002 -0.00002 2.02428 A25 1.94441 0.00000 0.00000 0.00003 0.00003 1.94444 A26 1.84984 0.00000 0.00000 -0.00006 -0.00006 1.84978 A27 1.96503 0.00000 0.00000 0.00001 0.00001 1.96504 A28 1.85447 0.00000 0.00000 0.00004 0.00004 1.85452 A29 1.94902 0.00000 0.00000 0.00001 0.00001 1.94903 A30 1.89411 0.00000 0.00000 -0.00004 -0.00004 1.89408 A31 1.96506 0.00000 0.00000 -0.00002 -0.00002 1.96504 A32 1.94444 0.00000 0.00000 0.00000 0.00000 1.94444 A33 1.84970 0.00000 0.00000 0.00008 0.00008 1.84978 A34 1.94908 0.00000 0.00000 -0.00005 -0.00005 1.94903 A35 1.89409 0.00000 0.00000 -0.00002 -0.00002 1.89408 A36 1.85450 0.00000 0.00000 0.00001 0.00001 1.85452 A37 2.28818 0.00000 0.00000 -0.00002 -0.00002 2.28816 A38 1.86173 0.00000 0.00000 0.00000 0.00000 1.86172 A39 2.13311 0.00000 0.00000 0.00002 0.00002 2.13313 A40 2.28815 0.00000 0.00000 0.00001 0.00001 2.28816 A41 1.86173 0.00000 0.00000 -0.00001 -0.00001 1.86172 A42 2.13313 0.00000 0.00000 -0.00001 -0.00001 2.13313 A43 1.92327 0.00000 0.00000 0.00001 0.00001 1.92328 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.89408 0.00001 0.00000 0.00003 0.00003 2.89411 D3 -2.89394 0.00000 0.00000 -0.00017 -0.00017 -2.89411 D4 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D5 0.06508 -0.00001 0.00000 -0.00028 -0.00028 0.06480 D6 2.78141 0.00000 0.00000 -0.00019 -0.00019 2.78123 D7 2.95725 0.00000 0.00000 -0.00013 -0.00013 2.95712 D8 -0.60960 0.00000 0.00000 -0.00003 -0.00003 -0.60964 D9 -1.17728 0.00000 0.00000 0.00005 0.00005 -1.17723 D10 -2.95713 0.00000 0.00000 0.00001 0.00001 -2.95712 D11 0.60963 0.00000 0.00000 0.00000 0.00000 0.60964 D12 1.71501 0.00000 0.00000 0.00009 0.00009 1.71510 D13 -0.06485 0.00000 0.00000 0.00005 0.00005 -0.06480 D14 -2.78127 0.00000 0.00000 0.00004 0.00004 -2.78123 D15 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D16 -2.67002 0.00000 0.00000 -0.00002 -0.00002 -2.67004 D17 -1.81722 0.00000 0.00000 0.00004 0.00004 -1.81718 D18 1.79604 0.00000 0.00000 -0.00007 -0.00007 1.79596 D19 2.67000 0.00000 0.00000 0.00004 0.00004 2.67004 D20 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D21 -1.23953 0.00000 0.00000 -0.00002 -0.00002 -1.23955 D22 0.87578 0.00000 0.00000 -0.00005 -0.00005 0.87574 D23 2.93536 0.00000 0.00000 -0.00009 -0.00009 2.93526 D24 1.00950 0.00000 0.00000 0.00004 0.00004 1.00954 D25 3.12481 0.00000 0.00000 0.00001 0.00001 3.12483 D26 -1.09880 0.00000 0.00000 -0.00003 -0.00003 -1.09883 D27 2.94930 0.00000 0.00000 0.00003 0.00003 2.94933 D28 -1.21858 0.00000 0.00000 0.00001 0.00001 -1.21857 D29 0.84099 0.00000 0.00000 -0.00003 -0.00003 0.84096 D30 -0.38332 0.00000 0.00000 0.00015 0.00015 -0.38318 D31 2.77851 0.00000 0.00000 0.00009 0.00009 2.77860 D32 -3.09148 0.00000 0.00000 0.00016 0.00016 -3.09132 D33 0.07035 0.00000 0.00000 0.00010 0.00010 0.07046 D34 1.26068 0.00000 0.00000 0.00017 0.00017 1.26085 D35 -1.86067 -0.00001 0.00000 0.00011 0.00011 -1.86056 D36 3.09127 0.00000 0.00000 0.00005 0.00005 3.09132 D37 -0.07047 0.00000 0.00000 0.00002 0.00002 -0.07046 D38 0.38327 0.00000 0.00000 -0.00009 -0.00009 0.38318 D39 -2.77848 -0.00001 0.00000 -0.00012 -0.00012 -2.77860 D40 2.77814 0.00000 0.00000 0.00041 0.00041 2.77855 D41 -1.49524 0.00000 0.00000 0.00045 0.00045 -1.49480 D42 0.57297 0.00000 0.00000 0.00037 0.00037 0.57334 D43 -0.77194 0.00000 0.00000 0.00050 0.00050 -0.77144 D44 1.23787 0.00000 0.00000 0.00053 0.00053 1.23840 D45 -2.97711 0.00000 0.00000 0.00045 0.00045 -2.97665 D46 -0.57366 0.00000 0.00000 0.00033 0.00033 -0.57333 D47 -2.77896 0.00000 0.00000 0.00041 0.00041 -2.77855 D48 1.49445 0.00000 0.00000 0.00035 0.00035 1.49480 D49 1.16900 0.00001 0.00000 0.00039 0.00039 1.16939 D50 -1.03630 0.00001 0.00000 0.00047 0.00047 -1.03583 D51 -3.04608 0.00001 0.00000 0.00041 0.00041 -3.04567 D52 2.97632 0.00000 0.00000 0.00033 0.00033 2.97665 D53 0.77103 0.00000 0.00000 0.00041 0.00041 0.77144 D54 -1.23875 0.00000 0.00000 0.00035 0.00035 -1.23840 D55 0.00047 0.00000 0.00000 -0.00048 -0.00048 0.00000 D56 2.20328 0.00000 0.00000 -0.00053 -0.00053 2.20275 D57 -2.04142 0.00000 0.00000 -0.00055 -0.00055 -2.04198 D58 -2.20222 0.00000 0.00000 -0.00053 -0.00053 -2.20275 D59 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00000 D60 2.03907 0.00000 0.00000 -0.00061 -0.00061 2.03846 D61 2.04254 0.00000 0.00000 -0.00057 -0.00057 2.04198 D62 -2.03784 0.00000 0.00000 -0.00062 -0.00062 -2.03846 D63 0.00064 0.00000 0.00000 -0.00064 -0.00064 0.00000 D64 0.11723 0.00000 0.00000 0.00005 0.00005 0.11728 D65 -3.04231 0.00000 0.00000 0.00002 0.00002 -3.04229 D66 -0.11718 0.00000 0.00000 -0.00010 -0.00010 -0.11728 D67 3.04244 0.00000 0.00000 -0.00015 -0.00015 3.04229 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001128 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-2.136334D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0731 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3976 -DE/DX = 0.0 ! ! R3 R(1,9) 1.37 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0731 -DE/DX = 0.0 ! ! R5 R(3,11) 1.37 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0633 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3731 -DE/DX = 0.0 ! ! R8 R(5,11) 2.2608 -DE/DX = 0.0 ! ! R9 R(5,20) 1.4814 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0633 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4814 -DE/DX = 0.0 ! ! R12 R(9,10) 1.074 -DE/DX = 0.0 ! ! R13 R(9,13) 1.5188 -DE/DX = 0.0 ! ! R14 R(11,12) 1.074 -DE/DX = 0.0 ! ! R15 R(11,16) 1.5189 -DE/DX = 0.0 ! ! R16 R(13,14) 1.079 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0848 -DE/DX = 0.0 ! ! R18 R(13,16) 1.5588 -DE/DX = 0.0 ! ! R19 R(16,17) 1.079 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0848 -DE/DX = 0.0 ! ! R21 R(19,21) 1.1912 -DE/DX = 0.0 ! ! R22 R(19,23) 1.3956 -DE/DX = 0.0 ! ! R23 R(20,22) 1.1912 -DE/DX = 0.0 ! ! R24 R(20,23) 1.3955 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.3756 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.0804 -DE/DX = 0.0 ! ! A3 A(3,1,9) 118.992 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.3766 -DE/DX = 0.0 ! ! A5 A(1,3,11) 118.9904 -DE/DX = 0.0 ! ! A6 A(4,3,11) 120.0825 -DE/DX = 0.0 ! ! A7 A(6,5,7) 126.5928 -DE/DX = 0.0 ! ! A8 A(6,5,11) 90.487 -DE/DX = 0.0 ! ! A9 A(6,5,20) 119.7341 -DE/DX = 0.0 ! ! A10 A(7,5,11) 107.4057 -DE/DX = 0.0 ! ! A11 A(7,5,20) 108.0065 -DE/DX = 0.0 ! ! A12 A(11,5,20) 96.3235 -DE/DX = 0.0 ! ! A13 A(5,7,8) 126.5907 -DE/DX = 0.0 ! ! A14 A(5,7,19) 108.0065 -DE/DX = 0.0 ! ! A15 A(8,7,19) 119.7321 -DE/DX = 0.0 ! ! A16 A(1,9,10) 120.0582 -DE/DX = 0.0 ! ! A17 A(1,9,13) 119.606 -DE/DX = 0.0 ! ! A18 A(10,9,13) 115.979 -DE/DX = 0.0 ! ! A19 A(3,11,5) 94.185 -DE/DX = 0.0 ! ! A20 A(3,11,12) 120.0621 -DE/DX = 0.0 ! ! A21 A(3,11,16) 119.5985 -DE/DX = 0.0 ! ! A22 A(5,11,12) 98.1976 -DE/DX = 0.0 ! ! A23 A(5,11,16) 98.6217 -DE/DX = 0.0 ! ! A24 A(12,11,16) 115.984 -DE/DX = 0.0 ! ! A25 A(9,13,14) 111.4066 -DE/DX = 0.0 ! ! A26 A(9,13,15) 105.9882 -DE/DX = 0.0 ! ! A27 A(9,13,16) 112.5878 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.2534 -DE/DX = 0.0 ! ! A29 A(14,13,16) 111.6707 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.5247 -DE/DX = 0.0 ! ! A31 A(11,16,13) 112.5894 -DE/DX = 0.0 ! ! A32 A(11,16,17) 111.4084 -DE/DX = 0.0 ! ! A33 A(11,16,18) 105.9802 -DE/DX = 0.0 ! ! A34 A(13,16,17) 111.6739 -DE/DX = 0.0 ! ! A35 A(13,16,18) 108.5234 -DE/DX = 0.0 ! ! A36 A(17,16,18) 106.2551 -DE/DX = 0.0 ! ! A37 A(7,19,21) 131.1029 -DE/DX = 0.0 ! ! A38 A(7,19,23) 106.669 -DE/DX = 0.0 ! ! A39 A(21,19,23) 122.2182 -DE/DX = 0.0 ! ! A40 A(5,20,22) 131.1013 -DE/DX = 0.0 ! ! A41 A(5,20,23) 106.6691 -DE/DX = 0.0 ! ! A42 A(22,20,23) 122.2196 -DE/DX = 0.0 ! ! A43 A(19,23,20) 110.1954 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0007 -DE/DX = 0.0 ! ! D2 D(2,1,3,11) 165.8187 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) -165.8107 -DE/DX = 0.0 ! ! D4 D(9,1,3,11) 0.0073 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) 3.7288 -DE/DX = 0.0 ! ! D6 D(2,1,9,13) 159.3631 -DE/DX = 0.0 ! ! D7 D(3,1,9,10) 169.4381 -DE/DX = 0.0 ! ! D8 D(3,1,9,13) -34.9276 -DE/DX = 0.0 ! ! D9 D(1,3,11,5) -67.453 -DE/DX = 0.0 ! ! D10 D(1,3,11,12) -169.4313 -DE/DX = 0.0 ! ! D11 D(1,3,11,16) 34.9293 -DE/DX = 0.0 ! ! D12 D(4,3,11,5) 98.2627 -DE/DX = 0.0 ! ! D13 D(4,3,11,12) -3.7156 -DE/DX = 0.0 ! ! D14 D(4,3,11,16) -159.3549 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) -0.0053 -DE/DX = 0.0 ! ! D16 D(6,5,7,19) -152.9806 -DE/DX = 0.0 ! ! D17 D(11,5,7,8) -104.1192 -DE/DX = 0.0 ! ! D18 D(11,5,7,19) 102.9055 -DE/DX = 0.0 ! ! D19 D(20,5,7,8) 152.9796 -DE/DX = 0.0 ! ! D20 D(20,5,7,19) 0.0043 -DE/DX = 0.0 ! ! D21 D(6,5,11,3) -71.0197 -DE/DX = 0.0 ! ! D22 D(6,5,11,12) 50.1788 -DE/DX = 0.0 ! ! D23 D(6,5,11,16) 168.1835 -DE/DX = 0.0 ! ! D24 D(7,5,11,3) 57.8402 -DE/DX = 0.0 ! ! D25 D(7,5,11,12) 179.0386 -DE/DX = 0.0 ! ! D26 D(7,5,11,16) -62.9567 -DE/DX = 0.0 ! ! D27 D(20,5,11,3) 168.9822 -DE/DX = 0.0 ! ! D28 D(20,5,11,12) -69.8194 -DE/DX = 0.0 ! ! D29 D(20,5,11,16) 48.1854 -DE/DX = 0.0 ! ! D30 D(6,5,20,22) -21.9629 -DE/DX = 0.0 ! ! D31 D(6,5,20,23) 159.1969 -DE/DX = 0.0 ! ! D32 D(7,5,20,22) -177.1288 -DE/DX = 0.0 ! ! D33 D(7,5,20,23) 4.0309 -DE/DX = 0.0 ! ! D34 D(11,5,20,22) 72.2317 -DE/DX = 0.0 ! ! D35 D(11,5,20,23) -106.6086 -DE/DX = 0.0 ! ! D36 D(5,7,19,21) 177.1169 -DE/DX = 0.0 ! ! D37 D(5,7,19,23) -4.0379 -DE/DX = 0.0 ! ! D38 D(8,7,19,21) 21.9599 -DE/DX = 0.0 ! ! D39 D(8,7,19,23) -159.195 -DE/DX = 0.0 ! ! D40 D(1,9,13,14) 159.1755 -DE/DX = 0.0 ! ! D41 D(1,9,13,15) -85.671 -DE/DX = 0.0 ! ! D42 D(1,9,13,16) 32.8285 -DE/DX = 0.0 ! ! D43 D(10,9,13,14) -44.2286 -DE/DX = 0.0 ! ! D44 D(10,9,13,15) 70.9249 -DE/DX = 0.0 ! ! D45 D(10,9,13,16) -170.5756 -DE/DX = 0.0 ! ! D46 D(3,11,16,13) -32.8685 -DE/DX = 0.0 ! ! D47 D(3,11,16,17) -159.2226 -DE/DX = 0.0 ! ! D48 D(3,11,16,18) 85.6254 -DE/DX = 0.0 ! ! D49 D(5,11,16,13) 66.9785 -DE/DX = 0.0 ! ! D50 D(5,11,16,17) -59.3756 -DE/DX = 0.0 ! ! D51 D(5,11,16,18) -174.5276 -DE/DX = 0.0 ! ! D52 D(12,11,16,13) 170.5309 -DE/DX = 0.0 ! ! D53 D(12,11,16,17) 44.1768 -DE/DX = 0.0 ! ! D54 D(12,11,16,18) -70.9753 -DE/DX = 0.0 ! ! D55 D(9,13,16,11) 0.0272 -DE/DX = 0.0 ! ! D56 D(9,13,16,17) 126.2385 -DE/DX = 0.0 ! ! D57 D(9,13,16,18) -116.9649 -DE/DX = 0.0 ! ! D58 D(14,13,16,11) -126.1777 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) 0.0336 -DE/DX = 0.0 ! ! D60 D(14,13,16,18) 116.8302 -DE/DX = 0.0 ! ! D61 D(15,13,16,11) 117.029 -DE/DX = 0.0 ! ! D62 D(15,13,16,17) -116.7597 -DE/DX = 0.0 ! ! D63 D(15,13,16,18) 0.0369 -DE/DX = 0.0 ! ! D64 D(7,19,23,20) 6.7168 -DE/DX = 0.0 ! ! D65 D(21,19,23,20) -174.3118 -DE/DX = 0.0 ! ! D66 D(5,20,23,19) -6.7142 -DE/DX = 0.0 ! ! D67 D(22,20,23,19) 174.3189 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RHF|3-21G|C10H10O3|QL811|14-Mar-20 14|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq|| qlodatsOPTFREQ||0,1|C,-1.8671679688,1.1039096788,1.2715777999|H,-1.355 6028604,1.4719863741,2.1401809554|C,-3.2639114618,1.0557828482,1.26758 55806|H,-3.8045645162,1.3876110778,2.1331692959|C,-3.3086405442,2.8789 371451,-0.7608349829|H,-3.9618539888,3.371285864,-0.0814724186|C,-1.93 63207655,2.9262675764,-0.7568187988|H,-1.3225936933,3.4623919781,-0.07 37739292|C,-1.194530394,0.9642245862,0.0862324772|H,-0.1406828893,1.16 56884479,0.0387579717|C,-3.9185155962,0.870213086,0.0784559827|H,-4.98 34193434,0.9987507219,0.0247786073|C,-1.7431292747,0.0353131541,-0.982 8705769|H,-1.3503442891,0.2809623873,-1.9573227827|H,-1.3646340183,-0. 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NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 17:32:11 2014.