Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5672. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfr equ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,tight,ts,noeigen) freq am1 geom=connectivity integral=gr id=ultrafine ---------------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,7=10,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.21433 5.77169 -2.03824 C -4.40582 3.53382 -1.28843 C -5.25845 4.40883 -2.23671 C -4.59685 5.57931 -2.5783 H -2.69814 6.70274 -2.31364 H -4.92152 2.6024 -1.01311 H -6.29334 4.23591 -2.56624 H -5.11548 6.33697 -3.18336 C -3.33319 2.93793 -3.08171 H -4.39817 2.8397 -3.04894 C -2.62874 4.13142 -3.38624 H -3.04286 5.0891 -3.62341 C -2.32445 1.89781 -2.84634 C -1.15924 3.74039 -3.31792 O -0.2306 4.51223 -3.67214 O -2.61964 0.68417 -2.69298 O -0.95582 2.40063 -2.80545 C -2.48968 5.48745 -0.77947 H -2.20882 6.02651 0.10112 H -1.61607 5.26745 -1.3568 C -3.31424 4.06494 -0.44181 H -3.32366 4.0146 0.62696 H -2.73241 3.2561 -0.83186 Add virtual bond connecting atoms H10 and C2 Dist= 3.58D+00. Add virtual bond connecting atoms H12 and C1 Dist= 3.28D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4967 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0996 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.7344 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.48 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5466 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0997 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.8924 calculate D2E/DX2 analytically ! ! R8 R(2,21) 1.48 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3872 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0998 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0996 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.4189 calculate D2E/DX2 analytically ! ! R14 R(9,13) 1.4679 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.5222 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.2584 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.4586 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.2584 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.4488 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.07 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.07 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.6785 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.07 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.07 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 116.8772 calculate D2E/DX2 analytically ! ! A2 A(4,1,12) 73.198 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 137.2651 calculate D2E/DX2 analytically ! ! A4 A(5,1,12) 93.3202 calculate D2E/DX2 analytically ! ! A5 A(5,1,18) 98.3827 calculate D2E/DX2 analytically ! ! A6 A(12,1,18) 130.7947 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 111.9739 calculate D2E/DX2 analytically ! ! A8 A(3,2,10) 68.8593 calculate D2E/DX2 analytically ! ! A9 A(3,2,21) 123.6645 calculate D2E/DX2 analytically ! ! A10 A(6,2,10) 85.6498 calculate D2E/DX2 analytically ! ! A11 A(6,2,21) 120.4385 calculate D2E/DX2 analytically ! ! A12 A(10,2,21) 131.3619 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.4337 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 127.8463 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 120.5091 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.3966 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 123.0703 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 119.4668 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 125.3043 calculate D2E/DX2 analytically ! ! A20 A(10,9,13) 127.8795 calculate D2E/DX2 analytically ! ! A21 A(11,9,13) 106.812 calculate D2E/DX2 analytically ! ! A22 A(2,10,9) 89.9337 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 127.4626 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 104.6895 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 127.8435 calculate D2E/DX2 analytically ! ! A26 A(1,12,11) 100.8321 calculate D2E/DX2 analytically ! ! A27 A(9,13,16) 122.7995 calculate D2E/DX2 analytically ! ! A28 A(9,13,17) 113.892 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 123.3085 calculate D2E/DX2 analytically ! ! A30 A(11,14,15) 122.8352 calculate D2E/DX2 analytically ! ! A31 A(11,14,17) 112.891 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 124.2738 calculate D2E/DX2 analytically ! ! A33 A(13,17,14) 100.2025 calculate D2E/DX2 analytically ! ! A34 A(1,18,19) 137.0309 calculate D2E/DX2 analytically ! ! A35 A(1,18,20) 88.8738 calculate D2E/DX2 analytically ! ! A36 A(1,18,21) 95.355 calculate D2E/DX2 analytically ! ! A37 A(19,18,20) 109.4712 calculate D2E/DX2 analytically ! ! A38 A(19,18,21) 112.9753 calculate D2E/DX2 analytically ! ! A39 A(20,18,21) 109.595 calculate D2E/DX2 analytically ! ! A40 A(2,21,18) 123.4611 calculate D2E/DX2 analytically ! ! A41 A(2,21,22) 123.2307 calculate D2E/DX2 analytically ! ! A42 A(2,21,23) 85.4838 calculate D2E/DX2 analytically ! ! A43 A(18,21,22) 104.1895 calculate D2E/DX2 analytically ! ! A44 A(18,21,23) 107.4681 calculate D2E/DX2 analytically ! ! A45 A(22,21,23) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -179.9511 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -2.9332 calculate D2E/DX2 analytically ! ! D3 D(12,1,4,3) 94.9373 calculate D2E/DX2 analytically ! ! D4 D(12,1,4,8) -88.0448 calculate D2E/DX2 analytically ! ! D5 D(18,1,4,3) -37.8196 calculate D2E/DX2 analytically ! ! D6 D(18,1,4,8) 139.1983 calculate D2E/DX2 analytically ! ! D7 D(4,1,12,11) -113.6226 calculate D2E/DX2 analytically ! ! D8 D(5,1,12,11) 129.2792 calculate D2E/DX2 analytically ! ! D9 D(18,1,12,11) 25.2179 calculate D2E/DX2 analytically ! ! D10 D(4,1,18,19) -98.2951 calculate D2E/DX2 analytically ! ! D11 D(4,1,18,20) 143.7982 calculate D2E/DX2 analytically ! ! D12 D(4,1,18,21) 34.2219 calculate D2E/DX2 analytically ! ! D13 D(5,1,18,19) 48.1006 calculate D2E/DX2 analytically ! ! D14 D(5,1,18,20) -69.8061 calculate D2E/DX2 analytically ! ! D15 D(5,1,18,21) -179.3824 calculate D2E/DX2 analytically ! ! D16 D(12,1,18,19) 149.9009 calculate D2E/DX2 analytically ! ! D17 D(12,1,18,20) 31.9942 calculate D2E/DX2 analytically ! ! D18 D(12,1,18,21) -77.5821 calculate D2E/DX2 analytically ! ! D19 D(6,2,3,4) -179.9093 calculate D2E/DX2 analytically ! ! D20 D(6,2,3,7) 5.4115 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,4) -104.0156 calculate D2E/DX2 analytically ! ! D22 D(10,2,3,7) 81.3052 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,4) 22.4054 calculate D2E/DX2 analytically ! ! D24 D(21,2,3,7) -152.2739 calculate D2E/DX2 analytically ! ! D25 D(3,2,10,9) 120.8004 calculate D2E/DX2 analytically ! ! D26 D(6,2,10,9) -123.6203 calculate D2E/DX2 analytically ! ! D27 D(21,2,10,9) 3.9666 calculate D2E/DX2 analytically ! ! D28 D(3,2,21,18) -23.3176 calculate D2E/DX2 analytically ! ! D29 D(3,2,21,22) 118.3352 calculate D2E/DX2 analytically ! ! D30 D(3,2,21,23) -131.3001 calculate D2E/DX2 analytically ! ! D31 D(6,2,21,18) -179.2133 calculate D2E/DX2 analytically ! ! D32 D(6,2,21,22) -37.5605 calculate D2E/DX2 analytically ! ! D33 D(6,2,21,23) 72.8041 calculate D2E/DX2 analytically ! ! D34 D(10,2,21,18) 67.2005 calculate D2E/DX2 analytically ! ! D35 D(10,2,21,22) -151.1467 calculate D2E/DX2 analytically ! ! D36 D(10,2,21,23) -40.7821 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,1) 2.0063 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,8) -175.1235 calculate D2E/DX2 analytically ! ! D39 D(7,3,4,1) 177.1306 calculate D2E/DX2 analytically ! ! D40 D(7,3,4,8) 0.0009 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,2) -82.5245 calculate D2E/DX2 analytically ! ! D42 D(13,9,10,2) 98.32 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -0.0196 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,14) -179.3037 calculate D2E/DX2 analytically ! ! D45 D(13,9,11,12) 179.2841 calculate D2E/DX2 analytically ! ! D46 D(13,9,11,14) 0.0 calculate D2E/DX2 analytically ! ! D47 D(10,9,13,16) 7.1182 calculate D2E/DX2 analytically ! ! D48 D(10,9,13,17) -172.8076 calculate D2E/DX2 analytically ! ! D49 D(11,9,13,16) -172.1618 calculate D2E/DX2 analytically ! ! D50 D(11,9,13,17) 7.9124 calculate D2E/DX2 analytically ! ! D51 D(9,11,12,1) 87.9042 calculate D2E/DX2 analytically ! ! D52 D(14,11,12,1) -92.9728 calculate D2E/DX2 analytically ! ! D53 D(9,11,14,15) 172.1586 calculate D2E/DX2 analytically ! ! D54 D(9,11,14,17) -7.9062 calculate D2E/DX2 analytically ! ! D55 D(12,11,14,15) -7.1218 calculate D2E/DX2 analytically ! ! D56 D(12,11,14,17) 172.8134 calculate D2E/DX2 analytically ! ! D57 D(9,13,17,14) -12.0006 calculate D2E/DX2 analytically ! ! D58 D(16,13,17,14) 168.074 calculate D2E/DX2 analytically ! ! D59 D(11,14,17,13) 11.83 calculate D2E/DX2 analytically ! ! D60 D(15,14,17,13) -168.236 calculate D2E/DX2 analytically ! ! D61 D(1,18,21,2) -1.8285 calculate D2E/DX2 analytically ! ! D62 D(1,18,21,22) -149.4643 calculate D2E/DX2 analytically ! ! D63 D(1,18,21,23) 94.4311 calculate D2E/DX2 analytically ! ! D64 D(19,18,21,2) 145.1003 calculate D2E/DX2 analytically ! ! D65 D(19,18,21,22) -2.5355 calculate D2E/DX2 analytically ! ! D66 D(19,18,21,23) -118.6401 calculate D2E/DX2 analytically ! ! D67 D(20,18,21,2) -92.5397 calculate D2E/DX2 analytically ! ! D68 D(20,18,21,22) 119.8244 calculate D2E/DX2 analytically ! ! D69 D(20,18,21,23) 3.7198 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 -3.214329 5.771692 -2.038236 2 6 0 -4.405822 3.533821 -1.288434 3 6 0 -5.258455 4.408834 -2.236707 4 6 0 -4.596848 5.579311 -2.578302 5 1 0 -2.698144 6.702739 -2.313640 6 1 0 -4.921525 2.602401 -1.013108 7 1 0 -6.293336 4.235907 -2.566237 8 1 0 -5.115482 6.336973 -3.183360 9 6 0 -3.333191 2.937932 -3.081712 10 1 0 -4.398169 2.839704 -3.048944 11 6 0 -2.628743 4.131417 -3.386240 12 1 0 -3.042865 5.089099 -3.623407 13 6 0 -2.324445 1.897805 -2.846335 14 6 0 -1.159238 3.740392 -3.317923 15 8 0 -0.230599 4.512229 -3.672135 16 8 0 -2.619639 0.684169 -2.692977 17 8 0 -0.955821 2.400634 -2.805450 18 6 0 -2.489676 5.487452 -0.779473 19 1 0 -2.208825 6.026508 0.101119 20 1 0 -1.616069 5.267448 -1.356803 21 6 0 -3.314244 4.064939 -0.441810 22 1 0 -3.323662 4.014599 0.626963 23 1 0 -2.732406 3.256095 -0.831857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.643847 0.000000 3 C 2.464797 1.546561 0.000000 4 C 1.496676 2.425753 1.387237 0.000000 5 H 1.099610 3.742894 3.438475 2.221984 0.000000 6 H 3.742968 1.099680 2.207694 3.378940 4.842270 7 H 3.481050 2.385041 1.099761 2.164013 4.367433 8 H 2.290248 3.457170 2.152746 1.099604 2.594942 9 C 3.022113 2.172893 2.565974 2.971049 3.894482 10 H 3.319572 1.892420 1.965194 2.786830 4.284133 11 C 2.202392 2.813525 2.883361 2.573441 2.786931 12 H 1.734388 3.119077 2.700841 1.935824 2.106693 13 C 4.056096 3.071763 3.909645 4.334644 4.848794 14 C 3.160250 3.834293 4.291785 3.968101 3.486017 15 O 3.627468 4.906302 5.229769 4.625934 3.568280 16 O 5.163839 3.644681 4.587445 5.280617 6.031023 17 O 4.129590 3.935474 4.782154 4.838663 4.667513 18 C 1.480000 2.783403 3.309545 2.772075 1.968261 19 H 2.377564 3.601547 4.169237 3.616896 2.554953 20 H 1.809157 3.285249 3.844272 3.236411 2.036291 21 C 2.339137 1.480000 2.668309 2.915988 3.292615 22 H 3.194153 2.251880 3.478426 3.787222 4.032929 23 H 2.831224 1.756677 3.111805 3.453048 3.751827 6 7 8 9 10 6 H 0.000000 7 H 2.638640 0.000000 8 H 4.323730 2.486495 0.000000 9 C 2.629545 3.273058 3.839319 0.000000 10 H 2.115382 2.402925 3.572603 1.070000 0.000000 11 C 3.636825 3.756670 3.330091 1.418940 2.216565 12 H 4.065304 3.522941 2.458978 2.237240 2.688240 13 C 3.256071 4.614897 5.254491 1.467936 2.286603 14 C 4.556533 5.212440 4.734153 2.329337 3.372575 15 O 5.720372 6.168967 5.237430 3.528894 4.533690 16 O 3.435149 5.111453 6.198701 2.395771 2.817128 17 O 4.356605 5.649294 5.739370 2.452937 3.478769 18 C 3.780476 4.384829 3.659948 3.537213 3.975351 19 H 4.508298 5.196564 4.396914 4.575359 4.987167 20 H 4.259887 4.940004 4.089754 3.369045 4.061694 21 C 2.246943 3.662978 3.990324 2.870468 3.077863 22 H 2.690224 4.366289 4.808597 3.861810 4.005900 23 H 2.291813 4.080236 4.549772 2.350323 2.804215 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 2.317998 3.362190 0.000000 14 C 1.522174 2.336746 2.230522 0.000000 15 O 2.444964 2.871235 3.449834 1.258400 0.000000 16 O 3.516279 4.521972 1.258400 3.444390 4.617392 17 O 2.476206 3.500379 1.458644 1.448778 2.394979 18 C 2.941667 2.924494 4.145453 3.356488 3.797629 19 H 3.991162 3.930197 5.074154 4.244739 4.521489 20 H 2.536669 2.684222 3.751666 2.527170 2.801901 21 C 3.023904 3.353373 3.384953 3.608518 4.488199 22 H 4.074599 4.393068 4.188442 4.507998 5.319485 23 H 2.702186 3.353959 2.463637 2.981598 3.987994 16 17 18 19 20 16 O 0.000000 17 O 2.393156 0.000000 18 C 5.172032 3.998217 0.000000 19 H 6.042873 4.813016 1.070000 0.000000 20 H 4.878418 3.279197 1.070000 1.747303 0.000000 21 C 4.120659 3.730799 1.678532 2.316134 2.273112 22 H 4.754935 4.471355 2.200657 2.359481 2.901867 23 H 3.176678 2.789828 2.245132 2.969809 2.359517 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747303 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712919 1.121154 -0.087970 2 6 0 -1.254645 -1.426458 0.450162 3 6 0 -2.073999 -1.197715 -0.841422 4 6 0 -2.305904 0.152053 -1.062265 5 1 0 -1.902741 2.188734 -0.270682 6 1 0 -1.064230 -2.493979 0.633021 7 1 0 -2.524289 -1.956341 -1.498081 8 1 0 -2.945625 0.460733 -1.901672 9 6 0 0.468416 -0.863597 -0.748051 10 1 0 -0.176760 -1.645837 -1.089737 11 6 0 0.236443 0.525403 -0.921995 12 1 0 -0.595649 0.990414 -1.408090 13 6 0 1.747057 -0.994996 -0.039076 14 6 0 1.440420 1.201067 -0.280958 15 8 0 1.655493 2.437873 -0.368276 16 8 0 2.313596 -2.103449 0.145144 17 8 0 2.295135 0.272552 0.430577 18 6 0 -1.480769 1.190079 1.372083 19 1 0 -1.961475 1.628715 2.221448 20 1 0 -0.560082 1.700420 1.180283 21 6 0 -1.185651 -0.451421 1.561442 22 1 0 -1.526986 -0.666676 2.552429 23 1 0 -0.126642 -0.595413 1.509825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1624950 0.7875960 0.6108002 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.5956857530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.178556038558 A.U. after 19 cycles NFock= 18 Conv=0.57D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.73D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.80D-04 Max=8.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.56D-04 Max=2.05D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.98D-05 Max=7.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.74D-06 Max=1.28D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.50D-06 Max=2.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=5.61D-07 Max=7.89D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 68 RMS=1.34D-07 Max=1.88D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 33 RMS=2.82D-08 Max=3.56D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.23D-09 Max=4.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.52618 -1.43061 -1.41143 -1.35333 -1.22896 Alpha occ. eigenvalues -- -1.19430 -1.17263 -0.95739 -0.90712 -0.87516 Alpha occ. eigenvalues -- -0.81486 -0.80790 -0.67641 -0.67286 -0.65125 Alpha occ. eigenvalues -- -0.63627 -0.63002 -0.60057 -0.59497 -0.56522 Alpha occ. eigenvalues -- -0.55470 -0.53515 -0.53310 -0.52053 -0.51627 Alpha occ. eigenvalues -- -0.50173 -0.46427 -0.46203 -0.43343 -0.42990 Alpha occ. eigenvalues -- -0.42312 -0.41509 -0.37673 -0.31120 Alpha virt. eigenvalues -- -0.04947 -0.04304 0.01975 0.03678 0.05028 Alpha virt. eigenvalues -- 0.05383 0.07634 0.07739 0.10242 0.10570 Alpha virt. eigenvalues -- 0.11346 0.11814 0.12476 0.13302 0.13734 Alpha virt. eigenvalues -- 0.14105 0.14391 0.15018 0.15412 0.15857 Alpha virt. eigenvalues -- 0.16209 0.16521 0.16826 0.17517 0.17828 Alpha virt. eigenvalues -- 0.18009 0.21640 0.21870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.133034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.075475 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.189378 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.147920 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.898183 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857860 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.836329 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846535 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.236381 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.792288 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.219799 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.774397 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.688596 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.699365 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.271781 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.272259 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.206912 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129840 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.849819 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909977 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.173516 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.873823 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.916531 Mulliken charges: 1 1 C -0.133034 2 C -0.075475 3 C -0.189378 4 C -0.147920 5 H 0.101817 6 H 0.142140 7 H 0.163671 8 H 0.153465 9 C -0.236381 10 H 0.207712 11 C -0.219799 12 H 0.225603 13 C 0.311404 14 C 0.300635 15 O -0.271781 16 O -0.272259 17 O -0.206912 18 C -0.129840 19 H 0.150181 20 H 0.090023 21 C -0.173516 22 H 0.126177 23 H 0.083469 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031218 2 C 0.066666 3 C -0.025707 4 C 0.005545 9 C -0.028669 11 C 0.005804 13 C 0.311404 14 C 0.300635 15 O -0.271781 16 O -0.272259 17 O -0.206912 18 C 0.110364 21 C 0.036130 APT charges: 1 1 C -0.133034 2 C -0.075475 3 C -0.189378 4 C -0.147920 5 H 0.101817 6 H 0.142140 7 H 0.163671 8 H 0.153465 9 C -0.236381 10 H 0.207712 11 C -0.219799 12 H 0.225603 13 C 0.311404 14 C 0.300635 15 O -0.271781 16 O -0.272259 17 O -0.206912 18 C -0.129840 19 H 0.150181 20 H 0.090023 21 C -0.173516 22 H 0.126177 23 H 0.083469 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031218 2 C 0.066666 3 C -0.025707 4 C 0.005545 9 C -0.028669 11 C 0.005804 13 C 0.311404 14 C 0.300635 15 O -0.271781 16 O -0.272259 17 O -0.206912 18 C 0.110364 21 C 0.036130 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9597 Y= -0.7686 Z= -0.0801 Tot= 6.0096 N-N= 4.615956857530D+02 E-N=-8.258299590957D+02 KE=-4.663495247170D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.686 -7.953 135.182 8.218 -4.759 57.867 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 -0.080918691 0.072397452 -0.006278871 2 6 -0.096535012 0.080134148 -0.039829265 3 6 0.061162797 -0.005591669 0.080178276 4 6 0.038964716 0.000934866 0.065792888 5 1 -0.005057710 0.011878710 -0.027159213 6 1 0.006493820 -0.001687740 0.005845365 7 1 0.009724968 -0.012322632 0.002996524 8 1 0.012663297 -0.000291786 -0.004346396 9 6 0.036388712 0.046031735 -0.000816416 10 1 -0.008954656 -0.030762485 -0.034911322 11 6 0.025160375 -0.062046922 0.011259497 12 1 0.016364953 0.001869310 -0.047265933 13 6 -0.009361702 -0.076999061 0.017819703 14 6 0.032900457 0.053325108 -0.013642365 15 8 -0.040526218 -0.063439572 0.028487573 16 8 0.042416398 0.062930221 -0.004779625 17 8 -0.061902514 0.030634227 -0.030424044 18 6 -0.089669976 -0.115879931 -0.031319927 19 1 -0.015207415 0.023669705 0.012719100 20 1 0.056098966 -0.020844487 0.003923331 21 6 0.031364490 0.036217982 -0.021446586 22 1 -0.018985873 -0.001751664 0.027567448 23 1 0.057415821 -0.028405516 0.005630255 ------------------------------------------------------------------- Cartesian Forces: Max 0.115879931 RMS 0.042194057 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.088495299 RMS 0.022779880 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 --- -0.23096 0.00018 0.00352 0.00811 0.00883 Eigenvalues --- 0.01004 0.01042 0.01277 0.01332 0.01559 Eigenvalues --- 0.01647 0.01978 0.02173 0.02309 0.02445 Eigenvalues --- 0.03308 0.03636 0.03911 0.04453 0.04578 Eigenvalues --- 0.04764 0.05028 0.05299 0.05941 0.06100 Eigenvalues --- 0.06996 0.08131 0.08860 0.09141 0.09507 Eigenvalues --- 0.10030 0.10354 0.10768 0.11462 0.14039 Eigenvalues --- 0.15851 0.16194 0.17764 0.19135 0.19373 Eigenvalues --- 0.23993 0.25067 0.26519 0.29225 0.31126 Eigenvalues --- 0.34238 0.34836 0.35311 0.35614 0.36540 Eigenvalues --- 0.37384 0.38558 0.39447 0.39783 0.40808 Eigenvalues --- 0.41523 0.42304 0.45497 0.50228 0.53770 Eigenvalues --- 0.63371 0.95479 0.97314 Eigenvectors required to have negative eigenvalues: A22 A26 R5 R1 D41 1 -0.40229 -0.39845 0.29798 0.25738 -0.24747 R7 R13 D51 R3 R9 1 -0.23855 0.23735 0.21059 -0.20482 -0.18464 RFO step: Lambda0=1.666804506D-02 Lambda=-1.77272574D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.06289566 RMS(Int)= 0.00178037 Iteration 2 RMS(Cart)= 0.00274041 RMS(Int)= 0.00052335 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00052335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82831 -0.08850 0.00000 -0.04462 -0.04397 2.78433 R2 2.07796 0.01449 0.00000 0.00768 0.00768 2.08564 R3 3.27752 0.04121 0.00000 0.04669 0.04687 3.32439 R4 2.79679 0.01023 0.00000 0.01166 0.01164 2.80843 R5 2.92258 -0.08779 0.00000 -0.05831 -0.05895 2.86363 R6 2.07809 -0.00015 0.00000 0.00149 0.00149 2.07959 R7 3.57615 0.04417 0.00000 0.03772 0.03753 3.61369 R8 2.79679 0.00476 0.00000 0.01029 0.00985 2.80664 R9 2.62150 -0.00834 0.00000 -0.02101 -0.02101 2.60048 R10 2.07825 -0.00811 0.00000 -0.00291 -0.00291 2.07534 R11 2.07795 -0.00378 0.00000 -0.00151 -0.00151 2.07644 R12 2.02201 0.01978 0.00000 0.00186 0.00200 2.02401 R13 2.68141 -0.01463 0.00000 0.02406 0.02448 2.70589 R14 2.77400 0.00451 0.00000 0.00572 0.00563 2.77963 R15 2.02201 0.02258 0.00000 0.00200 0.00265 2.02466 R16 2.87649 -0.02860 0.00000 -0.02705 -0.02710 2.84939 R17 2.37803 -0.07122 0.00000 -0.02956 -0.02956 2.34847 R18 2.75644 -0.04585 0.00000 -0.03727 -0.03710 2.71934 R19 2.37803 -0.07684 0.00000 -0.02925 -0.02925 2.34878 R20 2.73779 -0.04266 0.00000 -0.03096 -0.03076 2.70704 R21 2.02201 0.01840 0.00000 0.01802 0.01802 2.04003 R22 2.02201 0.04797 0.00000 0.03368 0.03368 2.05569 R23 3.17197 -0.05519 0.00000 -0.10169 -0.10235 3.06962 R24 2.02201 0.02779 0.00000 0.02340 0.02340 2.04541 R25 2.02201 0.05064 0.00000 0.03379 0.03379 2.05580 A1 2.03989 0.00151 0.00000 0.00830 0.00838 2.04827 A2 1.27755 0.04160 0.00000 0.05472 0.05527 1.33282 A3 2.39573 -0.04203 0.00000 -0.06970 -0.06961 2.32612 A4 1.62875 -0.01700 0.00000 -0.03070 -0.03071 1.59803 A5 1.71710 0.03587 0.00000 0.04790 0.04771 1.76481 A6 2.28280 -0.02058 0.00000 -0.00482 -0.00458 2.27822 A7 1.95431 0.01219 0.00000 0.01465 0.01473 1.96904 A8 1.20182 0.02405 0.00000 0.03321 0.03249 1.23431 A9 2.15835 -0.01328 0.00000 -0.01449 -0.01482 2.14353 A10 1.49487 0.00254 0.00000 0.00188 0.00212 1.49699 A11 2.10205 -0.00338 0.00000 -0.01488 -0.01539 2.08666 A12 2.29270 -0.00826 0.00000 0.01063 0.01119 2.30388 A13 1.94489 0.03036 0.00000 0.03087 0.03007 1.97495 A14 2.23134 -0.02795 0.00000 -0.03610 -0.03576 2.19558 A15 2.10328 -0.00190 0.00000 0.00613 0.00656 2.10984 A16 2.04896 -0.00087 0.00000 -0.00778 -0.00738 2.04158 A17 2.14798 -0.00923 0.00000 -0.00987 -0.01010 2.13788 A18 2.08509 0.01056 0.00000 0.01826 0.01801 2.10310 A19 2.18697 0.00091 0.00000 0.01837 0.01739 2.20436 A20 2.23192 0.00029 0.00000 -0.01296 -0.01234 2.21958 A21 1.86422 -0.00121 0.00000 -0.00578 -0.00588 1.85834 A22 1.56964 -0.00051 0.00000 -0.08531 -0.08459 1.48505 A23 2.22464 -0.00382 0.00000 0.01333 0.01298 2.23762 A24 1.82718 0.00556 0.00000 0.00334 0.00307 1.83025 A25 2.23129 -0.00171 0.00000 -0.01691 -0.01650 2.21479 A26 1.75985 -0.00705 0.00000 -0.09693 -0.09565 1.66420 A27 2.14326 0.04326 0.00000 0.04936 0.04938 2.19264 A28 1.98779 -0.02322 0.00000 -0.02088 -0.02093 1.96686 A29 2.15214 -0.02004 0.00000 -0.02847 -0.02845 2.12369 A30 2.14388 0.03517 0.00000 0.04706 0.04704 2.19092 A31 1.97032 -0.01342 0.00000 -0.01301 -0.01300 1.95732 A32 2.16899 -0.02175 0.00000 -0.03404 -0.03406 2.13493 A33 1.74886 0.03318 0.00000 0.03631 0.03669 1.78555 A34 2.39164 -0.03428 0.00000 -0.06624 -0.06688 2.32476 A35 1.55114 0.01748 0.00000 0.03402 0.03459 1.58573 A36 1.66426 0.03836 0.00000 0.06289 0.06327 1.72753 A37 1.91063 0.00059 0.00000 -0.00536 -0.00524 1.90539 A38 1.97179 -0.01108 0.00000 -0.00688 -0.00566 1.96613 A39 1.91279 -0.00597 0.00000 -0.01100 -0.01329 1.89950 A40 2.15480 -0.02300 0.00000 -0.03219 -0.03296 2.12185 A41 2.15078 -0.01316 0.00000 -0.03179 -0.03115 2.11963 A42 1.49197 0.03956 0.00000 0.06374 0.06386 1.55583 A43 1.81845 0.02528 0.00000 0.04519 0.04479 1.86323 A44 1.87567 -0.01923 0.00000 -0.02504 -0.02420 1.85147 A45 1.91063 -0.01066 0.00000 -0.02153 -0.02083 1.88980 D1 -3.14074 -0.00645 0.00000 -0.00902 -0.00864 3.13381 D2 -0.05119 0.00409 0.00000 0.00537 0.00563 -0.04557 D3 1.65697 -0.00822 0.00000 0.00063 0.00014 1.65711 D4 -1.53667 0.00232 0.00000 0.01501 0.01441 -1.52227 D5 -0.66008 -0.00049 0.00000 -0.01602 -0.01525 -0.67533 D6 2.42947 0.01005 0.00000 -0.00164 -0.00098 2.42848 D7 -1.98309 0.01264 0.00000 0.02906 0.02884 -1.95425 D8 2.25635 0.00951 0.00000 0.01575 0.01654 2.27289 D9 0.44014 -0.01785 0.00000 -0.01979 -0.01877 0.42136 D10 -1.71557 -0.00145 0.00000 0.00686 0.00770 -1.70787 D11 2.50975 -0.00469 0.00000 0.01046 0.01165 2.52140 D12 0.59729 -0.00079 0.00000 0.01757 0.01784 0.61512 D13 0.83951 0.00064 0.00000 -0.00103 -0.00058 0.83893 D14 -1.21835 -0.00259 0.00000 0.00257 0.00336 -1.21498 D15 -3.13081 0.00131 0.00000 0.00969 0.00955 -3.12126 D16 2.61626 0.00342 0.00000 -0.00072 -0.00056 2.61571 D17 0.55840 0.00018 0.00000 0.00288 0.00339 0.56179 D18 -1.35406 0.00409 0.00000 0.01000 0.00958 -1.34449 D19 -3.14001 0.00033 0.00000 -0.00439 -0.00409 3.13909 D20 0.09445 -0.00637 0.00000 -0.01670 -0.01650 0.07795 D21 -1.81541 0.00960 0.00000 0.00756 0.00807 -1.80734 D22 1.41904 0.00290 0.00000 -0.00474 -0.00434 1.41470 D23 0.39105 0.01257 0.00000 0.03820 0.03857 0.42962 D24 -2.65768 0.00587 0.00000 0.02589 0.02616 -2.63152 D25 2.10837 -0.00725 0.00000 -0.01158 -0.01273 2.09563 D26 -2.15758 -0.00144 0.00000 -0.00521 -0.00600 -2.16358 D27 0.06923 -0.00849 0.00000 -0.01868 -0.01971 0.04952 D28 -0.40697 -0.00875 0.00000 -0.03394 -0.03379 -0.44075 D29 2.06534 -0.02055 0.00000 -0.05382 -0.05264 2.01270 D30 -2.29162 -0.00901 0.00000 -0.04217 -0.04141 -2.33303 D31 -3.12786 0.00150 0.00000 0.00593 0.00532 -3.12254 D32 -0.65555 -0.01030 0.00000 -0.01395 -0.01353 -0.66909 D33 1.27067 0.00124 0.00000 -0.00230 -0.00230 1.26837 D34 1.17287 0.00982 0.00000 0.00998 0.00919 1.18206 D35 -2.63801 -0.00198 0.00000 -0.00990 -0.00967 -2.64767 D36 -0.71178 0.00956 0.00000 0.00175 0.00157 -0.71022 D37 0.03502 0.00841 0.00000 0.00814 0.00815 0.04316 D38 -3.05648 -0.00113 0.00000 -0.00487 -0.00496 -3.06144 D39 3.09151 0.01279 0.00000 0.01671 0.01722 3.10873 D40 0.00001 0.00324 0.00000 0.00371 0.00411 0.00412 D41 -1.44032 -0.01133 0.00000 -0.06867 -0.06949 -1.50981 D42 1.71601 -0.01073 0.00000 -0.03181 -0.03217 1.68384 D43 -0.00034 -0.00075 0.00000 0.00352 0.00357 0.00323 D44 -3.12944 -0.00294 0.00000 0.02372 0.02434 -3.10510 D45 3.12910 -0.00123 0.00000 -0.02697 -0.02753 3.10157 D46 0.00000 -0.00343 0.00000 -0.00677 -0.00676 -0.00676 D47 0.12424 -0.00075 0.00000 -0.02510 -0.02509 0.09915 D48 -3.01606 -0.00185 0.00000 -0.02723 -0.02727 -3.04333 D49 -3.00479 -0.00025 0.00000 0.00614 0.00609 -2.99870 D50 0.13810 -0.00136 0.00000 0.00401 0.00391 0.14200 D51 1.53422 -0.00984 0.00000 0.03045 0.03149 1.56571 D52 -1.62268 -0.00710 0.00000 0.00592 0.00660 -1.61608 D53 3.00473 0.00309 0.00000 0.00147 0.00134 3.00608 D54 -0.13799 0.00697 0.00000 0.00782 0.00782 -0.13017 D55 -0.12430 0.00090 0.00000 0.02148 0.02146 -0.10283 D56 3.01616 0.00478 0.00000 0.02784 0.02794 3.04410 D57 -0.20945 0.00199 0.00000 -0.00323 -0.00333 -0.21278 D58 2.93344 0.00082 0.00000 -0.00544 -0.00548 2.92796 D59 0.20647 -0.00265 0.00000 0.00005 0.00013 0.20660 D60 -2.93627 0.00134 0.00000 0.00657 0.00643 -2.92985 D61 -0.03191 -0.00099 0.00000 -0.00350 -0.00344 -0.03535 D62 -2.60864 0.01798 0.00000 0.03287 0.03316 -2.57548 D63 1.64813 0.02647 0.00000 0.04679 0.04687 1.69501 D64 2.53248 -0.02149 0.00000 -0.04151 -0.04103 2.49145 D65 -0.04425 -0.00253 0.00000 -0.00514 -0.00443 -0.04868 D66 -2.07066 0.00596 0.00000 0.00878 0.00929 -2.06137 D67 -1.61512 -0.03273 0.00000 -0.06115 -0.06096 -1.67608 D68 2.09133 -0.01377 0.00000 -0.02478 -0.02436 2.06697 D69 0.06492 -0.00528 0.00000 -0.01086 -0.01064 0.05428 Item Value Threshold Converged? Maximum Force 0.088495 0.000015 NO RMS Force 0.022780 0.000010 NO Maximum Displacement 0.200983 0.000060 NO RMS Displacement 0.062736 0.000040 NO Predicted change in Energy=-6.493326D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.209210 5.759135 -2.096689 2 6 0 -4.390820 3.522855 -1.332447 3 6 0 -5.239885 4.428928 -2.201041 4 6 0 -4.600453 5.595411 -2.553379 5 1 0 -2.687813 6.689063 -2.382129 6 1 0 -4.908332 2.593050 -1.051952 7 1 0 -6.287207 4.253416 -2.481048 8 1 0 -5.131428 6.373489 -3.119093 9 6 0 -3.361697 2.965172 -3.088317 10 1 0 -4.424607 2.836441 -3.116968 11 6 0 -2.643754 4.161772 -3.409292 12 1 0 -3.038271 5.107600 -3.721815 13 6 0 -2.350898 1.943799 -2.774183 14 6 0 -1.189597 3.792626 -3.258577 15 8 0 -0.225595 4.509806 -3.576710 16 8 0 -2.575949 0.735950 -2.587374 17 8 0 -1.019611 2.484900 -2.699094 18 6 0 -2.502701 5.409670 -0.836773 19 1 0 -2.238980 5.975494 0.043962 20 1 0 -1.598141 5.169803 -1.391387 21 6 0 -3.282587 4.029320 -0.483231 22 1 0 -3.321663 3.960683 0.596267 23 1 0 -2.652332 3.223717 -0.853733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.642199 0.000000 3 C 2.429810 1.515366 0.000000 4 C 1.473407 2.414562 1.376117 0.000000 5 H 1.103675 3.745255 3.413806 2.209885 0.000000 6 H 3.742002 1.100469 2.191068 3.370941 4.845348 7 H 3.448040 2.334370 1.098222 2.156692 4.347159 8 H 2.262225 3.444811 2.153114 1.098805 2.571762 9 C 2.968637 2.110257 2.541148 2.956152 3.849699 10 H 3.325703 1.912282 2.009879 2.821431 4.289422 11 C 2.143417 2.788142 2.875959 2.572271 2.728407 12 H 1.759191 3.170155 2.760517 2.010874 2.102047 13 C 3.968940 2.955216 3.853648 4.294592 4.773337 14 C 3.048931 3.745742 4.234158 3.921897 3.376708 15 O 3.557140 4.833207 5.200203 4.622243 3.498385 16 O 5.086667 3.554636 4.569890 5.264422 5.957700 17 O 3.984702 3.782873 4.673116 4.745412 4.534131 18 C 1.486158 2.714914 3.211737 2.716946 2.014754 19 H 2.360200 3.541237 4.054299 3.530892 2.568375 20 H 1.854807 3.242679 3.803516 3.247345 2.115918 21 C 2.366620 1.485212 2.634686 2.911172 3.321717 22 H 3.240229 2.248272 3.423998 3.771990 4.088601 23 H 2.878089 1.827838 3.156455 3.508405 3.787595 6 7 8 9 10 6 H 0.000000 7 H 2.588517 0.000000 8 H 4.314460 2.497526 0.000000 9 C 2.584054 3.253760 3.840511 0.000000 10 H 2.134835 2.425178 3.606981 1.071061 0.000000 11 C 3.625776 3.760955 3.341322 1.431893 2.239060 12 H 4.116826 3.581161 2.519336 2.257415 2.728723 13 C 3.150885 4.573269 5.241419 1.470917 2.283546 14 C 4.487445 5.177113 4.713634 2.330598 3.376335 15 O 5.654766 6.165172 5.267820 3.529810 4.543481 16 O 3.353558 5.114421 6.212491 2.416149 2.847819 17 O 4.224562 5.560823 5.674907 2.422297 3.448507 18 C 3.710352 4.285212 3.612220 3.432622 3.938848 19 H 4.446054 5.072412 4.304599 4.487060 4.962066 20 H 4.208591 4.900456 4.113144 3.293949 4.051064 21 C 2.242624 3.615139 3.982601 2.815163 3.108656 22 H 2.665439 4.283691 4.785476 3.816910 4.033426 23 H 2.350866 4.113484 4.604220 2.358689 2.900548 11 12 13 14 15 11 C 0.000000 12 H 1.071404 0.000000 13 C 2.325625 3.373444 0.000000 14 C 1.507832 2.315457 2.236385 0.000000 15 O 2.448806 2.879160 3.427149 1.242922 0.000000 16 O 3.523692 4.540047 1.242758 3.422829 4.554662 17 O 2.440107 3.464030 1.439011 1.432502 2.345403 18 C 2.862691 2.949838 3.973520 3.194403 3.674537 19 H 3.921530 3.946287 4.920267 4.095471 4.394454 20 H 2.486238 2.740208 3.589689 2.355828 2.663666 21 C 2.997913 3.422105 3.235105 3.484132 4.375578 22 H 4.067493 4.476780 4.046003 4.408375 5.225027 23 H 2.722297 3.453094 2.327484 2.871677 3.867516 16 17 18 19 20 16 O 0.000000 17 O 2.343821 0.000000 18 C 4.991356 3.771217 0.000000 19 H 5.872845 4.603854 1.079537 0.000000 20 H 4.695269 3.041956 1.087824 1.766363 0.000000 21 C 3.971529 3.523683 1.624371 2.270384 2.227736 22 H 4.592447 4.282147 2.196330 2.353021 2.895387 23 H 3.033205 2.572350 2.191134 2.923866 2.277639 21 22 23 21 C 0.000000 22 H 1.082383 0.000000 23 H 1.087883 1.758870 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651644 1.145884 -0.068489 2 6 0 -1.207120 -1.411933 0.422611 3 6 0 -2.116854 -1.137202 -0.757746 4 6 0 -2.347394 0.203903 -0.962653 5 1 0 -1.826104 2.223335 -0.232077 6 1 0 -1.028565 -2.485924 0.582909 7 1 0 -2.625694 -1.896202 -1.366919 8 1 0 -3.049763 0.536715 -1.739369 9 6 0 0.408078 -0.856722 -0.816768 10 1 0 -0.220435 -1.634591 -1.200256 11 6 0 0.201198 0.552083 -0.967718 12 1 0 -0.598349 1.053885 -1.474497 13 6 0 1.676446 -1.016493 -0.089227 14 6 0 1.388611 1.191847 -0.293692 15 8 0 1.666624 2.403049 -0.317251 16 8 0 2.267654 -2.091749 0.107601 17 8 0 2.199184 0.233218 0.396283 18 6 0 -1.329990 1.124733 1.382289 19 1 0 -1.799744 1.563034 2.249829 20 1 0 -0.383362 1.627421 1.196379 21 6 0 -1.053300 -0.466282 1.557485 22 1 0 -1.369269 -0.729564 2.558684 23 1 0 0.025391 -0.593157 1.495698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1895887 0.8219878 0.6339307 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.8655146344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 -0.009043 -0.014244 0.006110 Ang= -2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114054060290 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051831948 0.058668466 0.004738224 2 6 -0.068397374 0.062932060 -0.030059996 3 6 0.042121988 -0.004380136 0.064389008 4 6 0.026662808 0.002328222 0.049535589 5 1 -0.004260845 0.007233652 -0.021725997 6 1 0.005911590 -0.002012251 0.005429096 7 1 0.006690475 -0.010326228 0.000958547 8 1 0.009455858 -0.000475219 -0.004972810 9 6 0.023465190 0.041811064 0.011804776 10 1 -0.007660154 -0.028892114 -0.039084689 11 6 0.014628798 -0.041435963 0.019789704 12 1 0.013323731 -0.001507713 -0.050104256 13 6 -0.006816075 -0.051832857 0.011091212 14 6 0.019669230 0.036235808 -0.012117785 15 8 -0.023931387 -0.040033017 0.019512673 16 8 0.027944876 0.039242142 -0.001899288 17 8 -0.040345497 0.017933544 -0.025670844 18 6 -0.071007558 -0.096217564 -0.030875230 19 1 -0.013495521 0.020865171 0.007353613 20 1 0.042805469 -0.013566030 0.010517407 21 6 0.029836808 0.023426907 -0.018939533 22 1 -0.017438096 -0.000638965 0.019130112 23 1 0.042667636 -0.019358981 0.011200467 ------------------------------------------------------------------- Cartesian Forces: Max 0.096217564 RMS 0.031983879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064039482 RMS 0.016970291 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 --- -0.22922 0.00018 0.00354 0.00792 0.00884 Eigenvalues --- 0.00994 0.01021 0.01277 0.01282 0.01556 Eigenvalues --- 0.01643 0.01973 0.02164 0.02300 0.02472 Eigenvalues --- 0.03337 0.03641 0.04029 0.04560 0.04582 Eigenvalues --- 0.04803 0.04980 0.05270 0.05822 0.06088 Eigenvalues --- 0.07028 0.08235 0.08866 0.09165 0.09482 Eigenvalues --- 0.09920 0.10318 0.10700 0.11486 0.14160 Eigenvalues --- 0.16068 0.16140 0.17924 0.19149 0.19434 Eigenvalues --- 0.23989 0.25201 0.26675 0.29352 0.31161 Eigenvalues --- 0.34252 0.34830 0.35310 0.35637 0.36540 Eigenvalues --- 0.37375 0.38548 0.39445 0.39784 0.40776 Eigenvalues --- 0.41519 0.42352 0.45490 0.50226 0.53747 Eigenvalues --- 0.63502 0.95536 0.97490 Eigenvectors required to have negative eigenvalues: A22 A26 R5 R1 D41 1 -0.39271 -0.38553 0.30242 0.26116 -0.25344 R13 R7 D51 R3 R9 1 0.24153 -0.24052 0.21516 -0.20510 -0.18577 RFO step: Lambda0=7.113296864D-03 Lambda=-1.30092910D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.05002368 RMS(Int)= 0.00150513 Iteration 2 RMS(Cart)= 0.00211444 RMS(Int)= 0.00058020 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00058020 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78433 -0.06034 0.00000 -0.04184 -0.04119 2.74315 R2 2.08564 0.00970 0.00000 0.00464 0.00464 2.09028 R3 3.32439 0.03680 0.00000 0.07741 0.07747 3.40186 R4 2.80843 0.00827 0.00000 0.00863 0.00861 2.81705 R5 2.86363 -0.06404 0.00000 -0.06394 -0.06471 2.79892 R6 2.07959 0.00030 0.00000 0.00206 0.00206 2.08165 R7 3.61369 0.03692 0.00000 0.06128 0.06119 3.67488 R8 2.80664 0.00439 0.00000 0.00802 0.00763 2.81427 R9 2.60048 -0.00368 0.00000 -0.00943 -0.00961 2.59088 R10 2.07534 -0.00497 0.00000 -0.00123 -0.00123 2.07411 R11 2.07644 -0.00235 0.00000 -0.00103 -0.00103 2.07541 R12 2.02401 0.01415 0.00000 0.00482 0.00511 2.02912 R13 2.70589 -0.00850 0.00000 0.01508 0.01565 2.72154 R14 2.77963 0.00487 0.00000 0.00701 0.00698 2.78661 R15 2.02466 0.01644 0.00000 0.00496 0.00553 2.03019 R16 2.84939 -0.01859 0.00000 -0.01905 -0.01909 2.83030 R17 2.34847 -0.04349 0.00000 -0.02020 -0.02020 2.32827 R18 2.71934 -0.03047 0.00000 -0.02725 -0.02716 2.69218 R19 2.34878 -0.04665 0.00000 -0.01959 -0.01959 2.32919 R20 2.70704 -0.02783 0.00000 -0.02183 -0.02173 2.68531 R21 2.04003 0.01364 0.00000 0.01745 0.01745 2.05748 R22 2.05569 0.03322 0.00000 0.02785 0.02785 2.08354 R23 3.06962 -0.04353 0.00000 -0.09223 -0.09275 2.97686 R24 2.04541 0.01975 0.00000 0.02074 0.02074 2.06615 R25 2.05580 0.03524 0.00000 0.02913 0.02913 2.08493 A1 2.04827 0.00211 0.00000 0.00924 0.00924 2.05751 A2 1.33282 0.03232 0.00000 0.05167 0.05214 1.38496 A3 2.32612 -0.03503 0.00000 -0.07256 -0.07229 2.25383 A4 1.59803 -0.01394 0.00000 -0.03172 -0.03179 1.56624 A5 1.76481 0.02879 0.00000 0.05024 0.05005 1.81486 A6 2.27822 -0.01321 0.00000 0.00080 0.00100 2.27922 A7 1.96904 0.00984 0.00000 0.01686 0.01683 1.98587 A8 1.23431 0.01840 0.00000 0.03242 0.03176 1.26608 A9 2.14353 -0.01020 0.00000 -0.01456 -0.01492 2.12861 A10 1.49699 0.00248 0.00000 0.00492 0.00512 1.50211 A11 2.08666 -0.00444 0.00000 -0.01914 -0.01955 2.06710 A12 2.30388 -0.00419 0.00000 0.01126 0.01171 2.31560 A13 1.97495 0.02237 0.00000 0.02807 0.02713 2.00208 A14 2.19558 -0.02134 0.00000 -0.03238 -0.03201 2.16357 A15 2.10984 -0.00060 0.00000 0.00552 0.00596 2.11581 A16 2.04158 -0.00058 0.00000 -0.00569 -0.00527 2.03631 A17 2.13788 -0.00703 0.00000 -0.00860 -0.00887 2.12901 A18 2.10310 0.00789 0.00000 0.01485 0.01457 2.11768 A19 2.20436 0.00199 0.00000 0.01625 0.01541 2.21977 A20 2.21958 -0.00140 0.00000 -0.01507 -0.01489 2.20469 A21 1.85834 -0.00074 0.00000 -0.00288 -0.00304 1.85530 A22 1.48505 -0.00432 0.00000 -0.07006 -0.06907 1.41598 A23 2.23762 -0.00111 0.00000 0.01528 0.01488 2.25250 A24 1.83025 0.00404 0.00000 0.00386 0.00367 1.83392 A25 2.21479 -0.00296 0.00000 -0.02009 -0.01994 2.19485 A26 1.66420 -0.00978 0.00000 -0.08432 -0.08322 1.58098 A27 2.19264 0.03297 0.00000 0.04643 0.04641 2.23905 A28 1.96686 -0.01717 0.00000 -0.01910 -0.01908 1.94778 A29 2.12369 -0.01580 0.00000 -0.02733 -0.02735 2.09634 A30 2.19092 0.02791 0.00000 0.04607 0.04604 2.23696 A31 1.95732 -0.01027 0.00000 -0.01266 -0.01263 1.94469 A32 2.13493 -0.01766 0.00000 -0.03345 -0.03348 2.10145 A33 1.78555 0.02478 0.00000 0.03103 0.03131 1.81687 A34 2.32476 -0.03119 0.00000 -0.07920 -0.07995 2.24481 A35 1.58573 0.01673 0.00000 0.04530 0.04608 1.63180 A36 1.72753 0.03217 0.00000 0.06487 0.06521 1.79274 A37 1.90539 -0.00073 0.00000 -0.01019 -0.00981 1.89558 A38 1.96613 -0.00617 0.00000 0.00246 0.00396 1.97009 A39 1.89950 -0.00712 0.00000 -0.01591 -0.01883 1.88068 A40 2.12185 -0.01918 0.00000 -0.03466 -0.03548 2.08637 A41 2.11963 -0.01230 0.00000 -0.03834 -0.03748 2.08215 A42 1.55583 0.03315 0.00000 0.06928 0.06941 1.62525 A43 1.86323 0.02148 0.00000 0.04816 0.04732 1.91055 A44 1.85147 -0.01398 0.00000 -0.01998 -0.01895 1.83252 A45 1.88980 -0.00890 0.00000 -0.02167 -0.02086 1.86894 D1 3.13381 -0.00515 0.00000 -0.01042 -0.00998 3.12383 D2 -0.04557 0.00351 0.00000 0.00673 0.00698 -0.03858 D3 1.65711 -0.00585 0.00000 0.00115 0.00085 1.65796 D4 -1.52227 0.00280 0.00000 0.01830 0.01781 -1.50445 D5 -0.67533 -0.00110 0.00000 -0.01447 -0.01366 -0.68899 D6 2.42848 0.00755 0.00000 0.00267 0.00330 2.43179 D7 -1.95425 0.01075 0.00000 0.02960 0.02929 -1.92496 D8 2.27289 0.00809 0.00000 0.01683 0.01755 2.29044 D9 0.42136 -0.01446 0.00000 -0.02244 -0.02146 0.39990 D10 -1.70787 0.00023 0.00000 0.00932 0.01033 -1.69754 D11 2.52140 -0.00069 0.00000 0.01619 0.01773 2.53913 D12 0.61512 0.00137 0.00000 0.01993 0.02010 0.63523 D13 0.83893 0.00061 0.00000 0.00240 0.00285 0.84179 D14 -1.21498 -0.00031 0.00000 0.00927 0.01026 -1.20473 D15 -3.12126 0.00175 0.00000 0.01300 0.01263 -3.10863 D16 2.61571 0.00284 0.00000 0.00521 0.00557 2.62128 D17 0.56179 0.00192 0.00000 0.01208 0.01298 0.57477 D18 -1.34449 0.00398 0.00000 0.01581 0.01535 -1.32913 D19 3.13909 0.00034 0.00000 -0.00174 -0.00156 3.13753 D20 0.07795 -0.00596 0.00000 -0.01963 -0.01946 0.05849 D21 -1.80734 0.00822 0.00000 0.01302 0.01352 -1.79383 D22 1.41470 0.00192 0.00000 -0.00486 -0.00438 1.41032 D23 0.42962 0.01263 0.00000 0.04321 0.04352 0.47314 D24 -2.63152 0.00633 0.00000 0.02533 0.02562 -2.60590 D25 2.09563 -0.00651 0.00000 -0.01503 -0.01586 2.07977 D26 -2.16358 -0.00150 0.00000 -0.00694 -0.00746 -2.17104 D27 0.04952 -0.00780 0.00000 -0.02319 -0.02392 0.02560 D28 -0.44075 -0.00893 0.00000 -0.03572 -0.03565 -0.47640 D29 2.01270 -0.01822 0.00000 -0.06071 -0.05924 1.95346 D30 -2.33303 -0.01000 0.00000 -0.04995 -0.04913 -2.38216 D31 -3.12254 0.00097 0.00000 0.00366 0.00289 -3.11965 D32 -0.66909 -0.00832 0.00000 -0.02133 -0.02070 -0.68979 D33 1.26837 -0.00009 0.00000 -0.01057 -0.01060 1.25777 D34 1.18206 0.00648 0.00000 0.00752 0.00669 1.18875 D35 -2.64767 -0.00282 0.00000 -0.01747 -0.01691 -2.66458 D36 -0.71022 0.00541 0.00000 -0.00671 -0.00680 -0.71702 D37 0.04316 0.00619 0.00000 0.00566 0.00566 0.04882 D38 -3.06144 -0.00195 0.00000 -0.01060 -0.01065 -3.07210 D39 3.10873 0.01100 0.00000 0.02052 0.02102 3.12975 D40 0.00412 0.00287 0.00000 0.00426 0.00471 0.00883 D41 -1.50981 -0.01150 0.00000 -0.06438 -0.06520 -1.57501 D42 1.68384 -0.00720 0.00000 -0.01575 -0.01611 1.66773 D43 0.00323 -0.00003 0.00000 0.00482 0.00484 0.00807 D44 -3.10510 0.00085 0.00000 0.03526 0.03602 -3.06908 D45 3.10157 -0.00364 0.00000 -0.03603 -0.03678 3.06480 D46 -0.00676 -0.00276 0.00000 -0.00559 -0.00560 -0.01236 D47 0.09915 -0.00311 0.00000 -0.03295 -0.03283 0.06631 D48 -3.04333 -0.00440 0.00000 -0.03800 -0.03793 -3.08126 D49 -2.99870 0.00043 0.00000 0.00734 0.00734 -2.99136 D50 0.14200 -0.00085 0.00000 0.00230 0.00224 0.14425 D51 1.56571 -0.00572 0.00000 0.02586 0.02674 1.59245 D52 -1.61608 -0.00665 0.00000 -0.01030 -0.00975 -1.62584 D53 3.00608 0.00190 0.00000 -0.00113 -0.00124 3.00484 D54 -0.13017 0.00535 0.00000 0.00731 0.00730 -0.12287 D55 -0.10283 0.00272 0.00000 0.02789 0.02773 -0.07510 D56 3.04410 0.00617 0.00000 0.03633 0.03627 3.08037 D57 -0.21278 0.00131 0.00000 -0.00145 -0.00153 -0.21431 D58 2.92796 0.00011 0.00000 -0.00623 -0.00610 2.92186 D59 0.20660 -0.00201 0.00000 -0.00120 -0.00114 0.20546 D60 -2.92985 0.00115 0.00000 0.00666 0.00637 -2.92348 D61 -0.03535 -0.00096 0.00000 -0.00546 -0.00530 -0.04065 D62 -2.57548 0.01639 0.00000 0.04144 0.04192 -2.53357 D63 1.69501 0.02320 0.00000 0.05333 0.05343 1.74844 D64 2.49145 -0.01907 0.00000 -0.05169 -0.05104 2.44042 D65 -0.04868 -0.00171 0.00000 -0.00479 -0.00382 -0.05250 D66 -2.06137 0.00510 0.00000 0.00710 0.00769 -2.05368 D67 -1.67608 -0.02896 0.00000 -0.07402 -0.07369 -1.74977 D68 2.06697 -0.01161 0.00000 -0.02712 -0.02648 2.04050 D69 0.05428 -0.00479 0.00000 -0.01523 -0.01497 0.03931 Item Value Threshold Converged? Maximum Force 0.064039 0.000015 NO RMS Force 0.016970 0.000010 NO Maximum Displacement 0.183075 0.000060 NO RMS Displacement 0.049765 0.000040 NO Predicted change in Energy=-5.311352D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.201268 5.751081 -2.142897 2 6 0 -4.379510 3.517444 -1.363020 3 6 0 -5.216941 4.443260 -2.160080 4 6 0 -4.594467 5.609061 -2.524999 5 1 0 -2.674481 6.676543 -2.442129 6 1 0 -4.895726 2.587989 -1.074805 7 1 0 -6.272335 4.262203 -2.400960 8 1 0 -5.134016 6.400744 -3.061934 9 6 0 -3.382439 2.988885 -3.100021 10 1 0 -4.441264 2.829833 -3.181009 11 6 0 -2.653397 4.183939 -3.438329 12 1 0 -3.023687 5.117961 -3.818694 13 6 0 -2.373375 1.979286 -2.729907 14 6 0 -1.212029 3.831932 -3.233996 15 8 0 -0.216645 4.498300 -3.524438 16 8 0 -2.539472 0.778006 -2.512351 17 8 0 -1.070237 2.548157 -2.641482 18 6 0 -2.526989 5.346166 -0.876552 19 1 0 -2.294350 5.956374 -0.005378 20 1 0 -1.584038 5.082911 -1.383677 21 6 0 -3.263640 4.004155 -0.505226 22 1 0 -3.350642 3.924971 0.581785 23 1 0 -2.580585 3.202899 -0.834905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.643027 0.000000 3 C 2.402838 1.481125 0.000000 4 C 1.451611 2.402345 1.371033 0.000000 5 H 1.106131 3.748534 3.395763 2.198347 0.000000 6 H 3.743950 1.101560 2.173254 3.364625 4.849720 7 H 3.422690 2.283587 1.097570 2.155146 4.333046 8 H 2.236561 3.430598 2.156840 1.098260 2.551379 9 C 2.928930 2.071400 2.522715 2.943634 3.812197 10 H 3.339005 1.944661 2.060853 2.859707 4.297051 11 C 2.105763 2.780394 2.876269 2.575441 2.684387 12 H 1.800187 3.229589 2.831357 2.093364 2.108567 13 C 3.905947 2.873828 3.805487 4.260340 4.715687 14 C 2.971649 3.692206 4.191221 3.886096 3.295092 15 O 3.519388 4.791998 5.183383 4.625796 3.457903 16 O 5.030501 3.494456 4.552694 5.249977 5.900500 17 O 3.879252 3.677672 4.584573 4.669357 4.433611 18 C 1.490717 2.648152 3.114246 2.657246 2.059779 19 H 2.331015 3.484174 3.933675 3.429235 2.569221 20 H 1.907432 3.204025 3.769608 3.262228 2.202055 21 C 2.395330 1.489249 2.597449 2.902810 3.352665 22 H 3.283425 2.237614 3.357011 3.746380 4.143959 23 H 2.930754 1.901046 3.200775 3.563952 3.828601 6 7 8 9 10 6 H 0.000000 7 H 2.541010 0.000000 8 H 4.306108 2.511178 0.000000 9 C 2.559737 3.234427 3.835395 0.000000 10 H 2.168206 2.452137 3.639435 1.073764 0.000000 11 C 3.627857 3.765497 3.348039 1.440177 2.257496 12 H 4.175430 3.646368 2.582965 2.275557 2.766170 13 C 3.077683 4.530099 5.223090 1.474613 2.281028 14 C 4.447373 5.146433 4.691522 2.332242 3.381563 15 O 5.616386 6.163548 5.292801 3.532805 4.555122 16 O 3.300684 5.107475 6.216823 2.438019 2.876441 17 O 4.134057 5.482483 5.615470 2.398077 3.425530 18 C 3.641121 4.186456 3.561547 3.351475 3.912404 19 H 4.388264 4.943015 4.195676 4.423431 4.946628 20 H 4.157803 4.867089 4.141929 3.250389 4.058387 21 C 2.234648 3.565479 3.972241 2.788879 3.150499 22 H 2.630418 4.188888 4.752532 3.799074 4.067850 23 H 2.407394 4.147730 4.658957 2.412368 3.017534 11 12 13 14 15 11 C 0.000000 12 H 1.074332 0.000000 13 C 2.332546 3.385209 0.000000 14 C 1.497732 2.297356 2.243909 0.000000 15 O 2.458454 2.889646 3.410014 1.232555 0.000000 16 O 3.531402 4.558092 1.232069 3.407248 4.501159 17 O 2.411875 3.435940 1.424641 1.421005 2.304623 18 C 2.815928 2.992489 3.846349 3.095088 3.614951 19 H 3.880153 3.971933 4.821465 4.013557 4.338965 20 H 2.484607 2.828980 3.473885 2.264292 2.606605 21 C 3.001302 3.503886 3.137175 3.418326 4.317870 22 H 4.088341 4.571033 3.963337 4.375214 5.197279 23 H 2.783084 3.573066 2.265214 2.832713 3.807869 16 17 18 19 20 16 O 0.000000 17 O 2.304075 0.000000 18 C 4.852225 3.614687 0.000000 19 H 5.758516 4.479223 1.088769 0.000000 20 H 4.551810 2.875942 1.102559 1.779660 0.000000 21 C 3.867946 3.390359 1.575288 2.236187 2.180930 22 H 4.487212 4.181544 2.196575 2.363707 2.885265 23 H 2.948834 2.444086 2.144342 2.889926 2.197431 21 22 23 21 C 0.000000 22 H 1.093358 0.000000 23 H 1.103297 1.766745 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599774 1.175414 -0.055088 2 6 0 -1.187661 -1.398648 0.380755 3 6 0 -2.143839 -1.073641 -0.702677 4 6 0 -2.366032 0.266502 -0.888095 5 1 0 -1.750613 2.261598 -0.199923 6 1 0 -1.023613 -2.479100 0.519130 7 1 0 -2.690447 -1.826889 -1.284482 8 1 0 -3.102980 0.627625 -1.617939 9 6 0 0.362057 -0.839089 -0.874619 10 1 0 -0.248180 -1.608470 -1.308936 11 6 0 0.187207 0.584952 -0.999701 12 1 0 -0.570776 1.129795 -1.531487 13 6 0 1.617761 -1.037873 -0.127508 14 6 0 1.362436 1.185418 -0.291550 15 8 0 1.705226 2.368714 -0.252836 16 8 0 2.224457 -2.090019 0.079622 17 8 0 2.127905 0.192666 0.377594 18 6 0 -1.235692 1.051172 1.385136 19 1 0 -1.728068 1.490985 2.250901 20 1 0 -0.257575 1.541681 1.249768 21 6 0 -0.979638 -0.494825 1.545956 22 1 0 -1.306857 -0.817081 2.538181 23 1 0 0.117446 -0.607318 1.514098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2120009 0.8453461 0.6502158 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8389820093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.011481 -0.007749 0.007108 Ang= -1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.618856220252E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028755315 0.045755090 0.012351904 2 6 -0.044172388 0.044521283 -0.018524194 3 6 0.023035928 -0.000134690 0.048883154 4 6 0.015196569 0.004036545 0.035086875 5 1 -0.003200274 0.003474215 -0.016793295 6 1 0.005508508 -0.002548988 0.004211470 7 1 0.004144048 -0.007888918 -0.000706372 8 1 0.006504249 -0.000835661 -0.005226344 9 6 0.014541629 0.036967485 0.019393432 10 1 -0.005223830 -0.025909722 -0.039710301 11 6 0.005387721 -0.025274385 0.024532726 12 1 0.010476365 -0.005049058 -0.048688219 13 6 -0.006090282 -0.032815059 0.004357811 14 6 0.010879628 0.023233589 -0.011753688 15 8 -0.011996755 -0.022994518 0.012880957 16 8 0.017325213 0.021530476 0.000414175 17 8 -0.022823841 0.008691350 -0.019458708 18 6 -0.048287794 -0.071340262 -0.029354062 19 1 -0.011890192 0.017226143 0.003309184 20 1 0.031606168 -0.006595195 0.014228098 21 6 0.023975383 0.008096366 -0.015406833 22 1 -0.015182833 0.001177858 0.012098201 23 1 0.029042095 -0.013323942 0.013874030 ------------------------------------------------------------------- Cartesian Forces: Max 0.071340262 RMS 0.023223964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039724830 RMS 0.011904718 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.22804 0.00014 0.00349 0.00715 0.00886 Eigenvalues --- 0.00932 0.01021 0.01235 0.01277 0.01553 Eigenvalues --- 0.01635 0.01971 0.02160 0.02287 0.02491 Eigenvalues --- 0.03348 0.03631 0.04062 0.04551 0.04634 Eigenvalues --- 0.04899 0.04931 0.05221 0.05755 0.06126 Eigenvalues --- 0.07014 0.08365 0.08851 0.09232 0.09425 Eigenvalues --- 0.09877 0.10270 0.10658 0.11500 0.14219 Eigenvalues --- 0.16077 0.16667 0.17873 0.19131 0.19559 Eigenvalues --- 0.23982 0.25539 0.26931 0.29560 0.31330 Eigenvalues --- 0.34298 0.34823 0.35307 0.35658 0.36525 Eigenvalues --- 0.37356 0.38530 0.39415 0.39794 0.40755 Eigenvalues --- 0.41543 0.42388 0.45470 0.50330 0.53673 Eigenvalues --- 0.63675 0.95573 0.97670 Eigenvectors required to have negative eigenvalues: A22 A26 R5 R1 D41 1 -0.38283 -0.37309 0.30790 0.26441 -0.26078 R13 R7 D51 R3 R9 1 0.24503 -0.24122 0.22112 -0.20566 -0.18750 RFO step: Lambda0=2.519483957D-03 Lambda=-8.87908639D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.04274784 RMS(Int)= 0.00150412 Iteration 2 RMS(Cart)= 0.00192324 RMS(Int)= 0.00062235 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00062235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74315 -0.03571 0.00000 -0.03447 -0.03394 2.70921 R2 2.09028 0.00593 0.00000 0.00196 0.00196 2.09224 R3 3.40186 0.03223 0.00000 0.11842 0.11841 3.52027 R4 2.81705 0.00667 0.00000 0.00285 0.00281 2.81986 R5 2.79892 -0.03972 0.00000 -0.05532 -0.05609 2.74283 R6 2.08165 0.00067 0.00000 0.00227 0.00227 2.08391 R7 3.67488 0.03042 0.00000 0.09156 0.09152 3.76640 R8 2.81427 0.00362 0.00000 0.00339 0.00313 2.81740 R9 2.59088 -0.00047 0.00000 0.00030 -0.00001 2.59086 R10 2.07411 -0.00253 0.00000 0.00012 0.00012 2.07422 R11 2.07541 -0.00124 0.00000 -0.00035 -0.00035 2.07506 R12 2.02912 0.01089 0.00000 0.00967 0.01000 2.03912 R13 2.72154 -0.00528 0.00000 0.00128 0.00200 2.72354 R14 2.78661 0.00449 0.00000 0.00776 0.00779 2.79441 R15 2.03019 0.01202 0.00000 0.00720 0.00769 2.03788 R16 2.83030 -0.01042 0.00000 -0.01032 -0.01032 2.81998 R17 2.32827 -0.02325 0.00000 -0.01200 -0.01200 2.31627 R18 2.69218 -0.01735 0.00000 -0.01467 -0.01473 2.67745 R19 2.32919 -0.02516 0.00000 -0.01173 -0.01173 2.31746 R20 2.68531 -0.01566 0.00000 -0.01196 -0.01201 2.67330 R21 2.05748 0.00976 0.00000 0.01674 0.01674 2.07422 R22 2.08354 0.02206 0.00000 0.02345 0.02345 2.10698 R23 2.97686 -0.02574 0.00000 -0.04804 -0.04839 2.92847 R24 2.06615 0.01315 0.00000 0.01738 0.01738 2.08352 R25 2.08493 0.02351 0.00000 0.02570 0.02570 2.11063 A1 2.05751 0.00156 0.00000 0.00498 0.00501 2.06252 A2 1.38496 0.02323 0.00000 0.04574 0.04617 1.43112 A3 2.25383 -0.02641 0.00000 -0.06857 -0.06820 2.18563 A4 1.56624 -0.01057 0.00000 -0.03381 -0.03384 1.53240 A5 1.81486 0.02157 0.00000 0.05258 0.05237 1.86724 A6 2.27922 -0.00780 0.00000 0.00515 0.00524 2.28446 A7 1.98587 0.00758 0.00000 0.01899 0.01883 2.00470 A8 1.26608 0.01366 0.00000 0.03605 0.03540 1.30148 A9 2.12861 -0.00758 0.00000 -0.01538 -0.01558 2.11303 A10 1.50211 0.00253 0.00000 0.00722 0.00733 1.50945 A11 2.06710 -0.00454 0.00000 -0.02124 -0.02161 2.04549 A12 2.31560 -0.00230 0.00000 0.00534 0.00572 2.32132 A13 2.00208 0.01501 0.00000 0.02355 0.02255 2.02463 A14 2.16357 -0.01464 0.00000 -0.02633 -0.02602 2.13755 A15 2.11581 -0.00004 0.00000 0.00430 0.00466 2.12047 A16 2.03631 0.00024 0.00000 0.00025 0.00053 2.03684 A17 2.12901 -0.00511 0.00000 -0.00921 -0.00947 2.11955 A18 2.11768 0.00500 0.00000 0.00938 0.00912 2.12680 A19 2.21977 0.00186 0.00000 0.01195 0.01092 2.23069 A20 2.20469 -0.00237 0.00000 -0.01767 -0.01813 2.18656 A21 1.85530 0.00002 0.00000 0.00096 0.00074 1.85604 A22 1.41598 -0.00416 0.00000 -0.05290 -0.05187 1.36411 A23 2.25250 0.00050 0.00000 0.01689 0.01619 2.26868 A24 1.83392 0.00306 0.00000 0.00613 0.00597 1.83988 A25 2.19485 -0.00378 0.00000 -0.02601 -0.02635 2.16851 A26 1.58098 -0.00900 0.00000 -0.07435 -0.07350 1.50748 A27 2.23905 0.02316 0.00000 0.04260 0.04251 2.28156 A28 1.94778 -0.01184 0.00000 -0.01751 -0.01739 1.93039 A29 2.09634 -0.01133 0.00000 -0.02515 -0.02523 2.07111 A30 2.23696 0.02025 0.00000 0.04290 0.04283 2.27979 A31 1.94469 -0.00744 0.00000 -0.01321 -0.01314 1.93155 A32 2.10145 -0.01284 0.00000 -0.02983 -0.02989 2.07156 A33 1.81687 0.01666 0.00000 0.02471 0.02489 1.84176 A34 2.24481 -0.02622 0.00000 -0.08888 -0.08926 2.15555 A35 1.63180 0.01528 0.00000 0.06118 0.06200 1.69381 A36 1.79274 0.02423 0.00000 0.05912 0.05912 1.85186 A37 1.89558 -0.00176 0.00000 -0.01511 -0.01409 1.88149 A38 1.97009 -0.00187 0.00000 0.01103 0.01227 1.98237 A39 1.88068 -0.00708 0.00000 -0.01822 -0.02155 1.85913 A40 2.08637 -0.01501 0.00000 -0.03692 -0.03758 2.04879 A41 2.08215 -0.01036 0.00000 -0.04150 -0.04076 2.04138 A42 1.62525 0.02574 0.00000 0.07489 0.07514 1.70039 A43 1.91055 0.01653 0.00000 0.04346 0.04191 1.95246 A44 1.83252 -0.00870 0.00000 -0.01104 -0.00993 1.82259 A45 1.86894 -0.00679 0.00000 -0.01932 -0.01852 1.85042 D1 3.12383 -0.00408 0.00000 -0.01465 -0.01441 3.10942 D2 -0.03858 0.00291 0.00000 0.00820 0.00831 -0.03028 D3 1.65796 -0.00429 0.00000 0.00046 0.00022 1.65818 D4 -1.50445 0.00270 0.00000 0.02330 0.02294 -1.48151 D5 -0.68899 -0.00145 0.00000 -0.01374 -0.01309 -0.70208 D6 2.43179 0.00553 0.00000 0.00911 0.00963 2.44142 D7 -1.92496 0.00792 0.00000 0.02543 0.02504 -1.89992 D8 2.29044 0.00653 0.00000 0.01792 0.01848 2.30891 D9 0.39990 -0.01080 0.00000 -0.02383 -0.02303 0.37688 D10 -1.69754 0.00186 0.00000 0.02086 0.02162 -1.67592 D11 2.53913 0.00264 0.00000 0.02730 0.02915 2.56828 D12 0.63523 0.00254 0.00000 0.02183 0.02180 0.65703 D13 0.84179 0.00101 0.00000 0.01446 0.01457 0.85636 D14 -1.20473 0.00179 0.00000 0.02090 0.02210 -1.18263 D15 -3.10863 0.00169 0.00000 0.01543 0.01475 -3.09388 D16 2.62128 0.00297 0.00000 0.01864 0.01887 2.64015 D17 0.57477 0.00376 0.00000 0.02508 0.02640 0.60116 D18 -1.32913 0.00365 0.00000 0.01960 0.01905 -1.31009 D19 3.13753 0.00070 0.00000 0.00466 0.00483 -3.14083 D20 0.05849 -0.00534 0.00000 -0.02327 -0.02312 0.03536 D21 -1.79383 0.00759 0.00000 0.02393 0.02448 -1.76935 D22 1.41032 0.00155 0.00000 -0.00399 -0.00347 1.40685 D23 0.47314 0.01153 0.00000 0.04838 0.04874 0.52189 D24 -2.60590 0.00550 0.00000 0.02046 0.02079 -2.58510 D25 2.07977 -0.00566 0.00000 -0.01939 -0.01999 2.05978 D26 -2.17104 -0.00168 0.00000 -0.01019 -0.01042 -2.18146 D27 0.02560 -0.00698 0.00000 -0.03065 -0.03113 -0.00553 D28 -0.47640 -0.00811 0.00000 -0.03666 -0.03668 -0.51308 D29 1.95346 -0.01514 0.00000 -0.07296 -0.07128 1.88218 D30 -2.38216 -0.00997 0.00000 -0.06060 -0.05980 -2.44196 D31 -3.11965 0.00014 0.00000 -0.00146 -0.00231 -3.12196 D32 -0.68979 -0.00689 0.00000 -0.03776 -0.03691 -0.72670 D33 1.25777 -0.00172 0.00000 -0.02540 -0.02543 1.23235 D34 1.18875 0.00377 0.00000 0.00739 0.00650 1.19524 D35 -2.66458 -0.00326 0.00000 -0.02891 -0.02810 -2.69268 D36 -0.71702 0.00190 0.00000 -0.01655 -0.01662 -0.73364 D37 0.04882 0.00389 0.00000 0.00078 0.00075 0.04958 D38 -3.07210 -0.00292 0.00000 -0.02167 -0.02183 -3.09392 D39 3.12975 0.00914 0.00000 0.02662 0.02719 -3.12625 D40 0.00883 0.00233 0.00000 0.00418 0.00461 0.01343 D41 -1.57501 -0.01030 0.00000 -0.06242 -0.06309 -1.63810 D42 1.66773 -0.00319 0.00000 0.00781 0.00748 1.67521 D43 0.00807 0.00042 0.00000 0.00570 0.00559 0.01366 D44 -3.06908 0.00417 0.00000 0.05705 0.05808 -3.01101 D45 3.06480 -0.00568 0.00000 -0.05429 -0.05542 3.00938 D46 -0.01236 -0.00194 0.00000 -0.00294 -0.00293 -0.01529 D47 0.06631 -0.00480 0.00000 -0.04825 -0.04797 0.01834 D48 -3.08126 -0.00642 0.00000 -0.05932 -0.05911 -3.14036 D49 -2.99136 0.00097 0.00000 0.00921 0.00926 -2.98210 D50 0.14425 -0.00065 0.00000 -0.00186 -0.00187 0.14238 D51 1.59245 -0.00265 0.00000 0.02731 0.02797 1.62042 D52 -1.62584 -0.00684 0.00000 -0.03228 -0.03181 -1.65765 D53 3.00484 0.00069 0.00000 -0.00579 -0.00582 2.99902 D54 -0.12287 0.00376 0.00000 0.00667 0.00664 -0.11624 D55 -0.07510 0.00407 0.00000 0.04133 0.04087 -0.03423 D56 3.08037 0.00715 0.00000 0.05380 0.05333 3.13370 D57 -0.21431 0.00102 0.00000 0.00300 0.00297 -0.21134 D58 2.92186 -0.00031 0.00000 -0.00678 -0.00638 2.91547 D59 0.20546 -0.00159 0.00000 -0.00419 -0.00417 0.20130 D60 -2.92348 0.00092 0.00000 0.00653 0.00597 -2.91751 D61 -0.04065 -0.00073 0.00000 -0.00633 -0.00608 -0.04673 D62 -2.53357 0.01428 0.00000 0.05487 0.05556 -2.47801 D63 1.74844 0.01902 0.00000 0.06297 0.06313 1.81157 D64 2.44042 -0.01589 0.00000 -0.06439 -0.06388 2.37654 D65 -0.05250 -0.00087 0.00000 -0.00319 -0.00224 -0.05474 D66 -2.05368 0.00387 0.00000 0.00491 0.00534 -2.04835 D67 -1.74977 -0.02397 0.00000 -0.08870 -0.08838 -1.83816 D68 2.04050 -0.00896 0.00000 -0.02750 -0.02675 2.01375 D69 0.03931 -0.00422 0.00000 -0.01940 -0.01917 0.02014 Item Value Threshold Converged? Maximum Force 0.039725 0.000015 NO RMS Force 0.011905 0.000010 NO Maximum Displacement 0.181043 0.000060 NO RMS Displacement 0.042737 0.000040 NO Predicted change in Energy=-4.089042D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.190328 5.748469 -2.172754 2 6 0 -4.378820 3.515286 -1.375295 3 6 0 -5.199030 4.458877 -2.112572 4 6 0 -4.582605 5.623555 -2.491065 5 1 0 -2.660757 6.665926 -2.494698 6 1 0 -4.892961 2.585152 -1.081038 7 1 0 -6.259103 4.274461 -2.329443 8 1 0 -5.124563 6.422714 -3.013938 9 6 0 -3.390009 3.006958 -3.112509 10 1 0 -4.444355 2.816494 -3.240721 11 6 0 -2.657011 4.195335 -3.469775 12 1 0 -3.002344 5.115071 -3.914498 13 6 0 -2.382377 2.000283 -2.715088 14 6 0 -1.220515 3.856799 -3.249003 15 8 0 -0.201401 4.478333 -3.530122 16 8 0 -2.498692 0.803923 -2.475141 17 8 0 -1.094883 2.586779 -2.638676 18 6 0 -2.555593 5.303485 -0.897696 19 1 0 -2.369272 5.972674 -0.047837 20 1 0 -1.568095 5.017262 -1.329061 21 6 0 -3.263609 3.982671 -0.503137 22 1 0 -3.415961 3.907949 0.586279 23 1 0 -2.529250 3.183647 -0.767217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.652463 0.000000 3 C 2.387793 1.451443 0.000000 4 C 1.433653 2.394007 1.371026 0.000000 5 H 1.107168 3.759167 3.385250 2.186333 0.000000 6 H 3.754648 1.102760 2.160692 3.363985 4.861470 7 H 3.408025 2.241029 1.097632 2.157968 4.323715 8 H 2.214376 3.419710 2.162096 1.098075 2.529645 9 C 2.904977 2.062537 2.525965 2.941948 3.781739 10 H 3.362977 1.993094 2.130652 2.908727 4.307657 11 C 2.092585 2.795342 2.893668 2.589517 2.656052 12 H 1.862848 3.301750 2.915983 2.186766 2.130180 13 C 3.872442 2.841843 3.786985 4.244914 4.679134 14 C 2.935454 3.688130 4.181215 3.872925 3.245685 15 O 3.519854 4.798080 5.194817 4.646087 3.450522 16 O 5.001833 3.477935 4.558725 5.250886 5.864276 17 O 3.821551 3.639025 4.541538 4.626878 4.371742 18 C 1.492204 2.598059 3.029364 2.598085 2.101838 19 H 2.289034 3.440811 3.816051 3.315131 2.559823 20 H 1.969295 3.187200 3.756245 3.287114 2.295804 21 C 2.431262 1.490906 2.561817 2.895533 3.395528 22 H 3.324258 2.220147 3.281259 3.711389 4.203474 23 H 2.998477 1.975006 3.250218 3.625061 3.889441 6 7 8 9 10 6 H 0.000000 7 H 2.505718 0.000000 8 H 4.303095 2.524026 0.000000 9 C 2.561963 3.232871 3.832203 0.000000 10 H 2.217881 2.499881 3.676811 1.079055 0.000000 11 C 3.646673 3.779112 3.355267 1.441238 2.268980 12 H 4.243044 3.718267 2.650425 2.288583 2.795859 13 C 3.052085 4.511055 5.212177 1.478736 2.279089 14 C 4.450170 5.138813 4.677688 2.334002 3.387543 15 O 5.620754 6.178912 5.318325 3.536463 4.565974 16 O 3.293755 5.119234 6.225457 2.460497 2.902096 17 O 4.105074 5.441789 5.576158 2.380898 3.410893 18 C 3.589741 4.101801 3.511518 3.297830 3.904141 19 H 4.348772 4.818759 4.073318 4.385156 4.945903 20 H 4.126913 4.853666 4.178824 3.246749 4.095204 21 C 2.223020 3.520443 3.964981 2.788694 3.201327 22 H 2.590612 4.088915 4.712210 3.807032 4.110329 23 H 2.458416 4.188344 4.719635 2.504499 3.149706 11 12 13 14 15 11 C 0.000000 12 H 1.078401 0.000000 13 C 2.337355 3.394827 0.000000 14 C 1.492269 2.280581 2.254249 0.000000 15 O 2.472600 2.898010 3.400245 1.226346 0.000000 16 O 3.537802 4.572900 1.225717 3.398919 4.460025 17 O 2.391322 3.414438 1.416848 1.414649 2.273974 18 C 2.802476 3.055517 3.774131 3.066591 3.626674 19 H 3.866703 4.010902 4.784798 4.005501 4.365665 20 H 2.538495 2.958230 3.418521 2.270168 2.646312 21 C 3.035478 3.603883 3.098252 3.424888 4.334217 22 H 4.136444 4.678164 3.950508 4.419501 5.253903 23 H 2.888538 3.722847 2.283884 2.885339 3.837803 16 17 18 19 20 16 O 0.000000 17 O 2.275083 0.000000 18 C 4.768399 3.541917 0.000000 19 H 5.711790 4.449809 1.097629 0.000000 20 H 4.464497 2.801119 1.114968 1.787801 0.000000 21 C 3.818159 3.348495 1.549682 2.228733 2.151116 22 H 4.455183 4.187270 2.211320 2.400156 2.883351 23 H 2.929339 2.432287 2.124013 2.884748 2.145141 21 22 23 21 C 0.000000 22 H 1.102553 0.000000 23 H 1.116898 1.772801 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554629 1.215091 -0.041989 2 6 0 -1.207620 -1.389009 0.323808 3 6 0 -2.173772 -0.999073 -0.686730 4 6 0 -2.368274 0.348949 -0.843949 5 1 0 -1.669567 2.308589 -0.171886 6 1 0 -1.065414 -2.477003 0.433918 7 1 0 -2.743772 -1.732687 -1.271288 8 1 0 -3.108325 0.749331 -1.549490 9 6 0 0.334543 -0.810539 -0.917628 10 1 0 -0.253846 -1.564422 -1.417446 11 6 0 0.201315 0.621349 -1.013093 12 1 0 -0.499462 1.216043 -1.577184 13 6 0 1.574883 -1.062981 -0.153108 14 6 0 1.371449 1.178835 -0.273591 15 8 0 1.780875 2.330922 -0.178767 16 8 0 2.185632 -2.104336 0.058899 17 8 0 2.091012 0.146916 0.373406 18 6 0 -1.198350 0.981064 1.388035 19 1 0 -1.746039 1.424916 2.229358 20 1 0 -0.186674 1.448601 1.355256 21 6 0 -0.973833 -0.545607 1.530796 22 1 0 -1.357570 -0.929140 2.490624 23 1 0 0.136255 -0.660729 1.574511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2256618 0.8514210 0.6555408 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7725470912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 -0.014488 -0.000489 0.009724 Ang= -2.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.217371321503E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013773453 0.033940579 0.016684085 2 6 -0.025895700 0.028514258 -0.007134286 3 6 0.008574510 0.003940488 0.034409627 4 6 0.006539214 0.004579489 0.022777737 5 1 -0.001785192 0.000485453 -0.012334941 6 1 0.005176257 -0.003038000 0.001991384 7 1 0.002315161 -0.005420882 -0.001850934 8 1 0.003959531 -0.001292381 -0.005083940 9 6 0.007344495 0.030235842 0.021113202 10 1 -0.001269043 -0.021287772 -0.036075988 11 6 -0.000159394 -0.012724920 0.025482989 12 1 0.007320395 -0.008295250 -0.042942498 13 6 -0.004644535 -0.018234425 0.000196540 14 6 0.005010673 0.013495635 -0.009476282 15 8 -0.005362948 -0.011646820 0.008492492 16 8 0.009711665 0.010789920 0.001809615 17 8 -0.011881361 0.003008702 -0.013612138 18 6 -0.026222059 -0.051519889 -0.025113974 19 1 -0.010732804 0.011936212 0.000872994 20 1 0.020832408 -0.001245967 0.013782452 21 6 0.020425742 -0.001510391 -0.013242096 22 1 -0.012090990 0.003692654 0.006276937 23 1 0.016607428 -0.008402535 0.012977025 ------------------------------------------------------------------- Cartesian Forces: Max 0.051519889 RMS 0.016523025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024901805 RMS 0.007867013 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.22894 0.00032 0.00351 0.00778 0.00885 Eigenvalues --- 0.00933 0.01062 0.01275 0.01299 0.01558 Eigenvalues --- 0.01634 0.02003 0.02161 0.02326 0.02477 Eigenvalues --- 0.03335 0.03722 0.04026 0.04550 0.04616 Eigenvalues --- 0.04804 0.05020 0.05271 0.05868 0.06484 Eigenvalues --- 0.06960 0.08333 0.08796 0.09213 0.09344 Eigenvalues --- 0.09965 0.10308 0.10769 0.11479 0.14055 Eigenvalues --- 0.16088 0.16871 0.17727 0.19108 0.19523 Eigenvalues --- 0.23953 0.25585 0.26866 0.29496 0.31425 Eigenvalues --- 0.34309 0.34805 0.35306 0.35641 0.36505 Eigenvalues --- 0.37325 0.38495 0.39389 0.39795 0.40727 Eigenvalues --- 0.41585 0.42382 0.45441 0.50288 0.53620 Eigenvalues --- 0.63632 0.95573 0.97685 Eigenvectors required to have negative eigenvalues: A22 A26 R5 D41 R1 1 -0.37711 -0.36723 0.30167 -0.27295 0.26065 R13 R7 D51 R3 R9 1 0.24818 -0.23112 0.22938 -0.19331 -0.18756 RFO step: Lambda0=7.854907999D-05 Lambda=-5.63999096D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.03716078 RMS(Int)= 0.00107022 Iteration 2 RMS(Cart)= 0.00122758 RMS(Int)= 0.00050809 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00050809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70921 -0.01755 0.00000 -0.03330 -0.03283 2.67638 R2 2.09224 0.00314 0.00000 -0.00005 -0.00005 2.09220 R3 3.52027 0.02490 0.00000 0.15684 0.15693 3.67720 R4 2.81986 0.00425 0.00000 -0.00040 -0.00028 2.81957 R5 2.74283 -0.01986 0.00000 -0.04854 -0.04909 2.69374 R6 2.08391 0.00068 0.00000 0.00159 0.00159 2.08550 R7 3.76640 0.02266 0.00000 0.13567 0.13558 3.90198 R8 2.81740 0.00212 0.00000 0.00070 0.00044 2.81784 R9 2.59086 0.00049 0.00000 0.01343 0.01331 2.60417 R10 2.07422 -0.00096 0.00000 0.00071 0.00071 2.07493 R11 2.07506 -0.00047 0.00000 0.00014 0.00014 2.07520 R12 2.03912 0.00710 0.00000 0.00977 0.00984 2.04896 R13 2.72354 -0.00421 0.00000 -0.01926 -0.01892 2.70462 R14 2.79441 0.00259 0.00000 0.00680 0.00680 2.80121 R15 2.03788 0.00765 0.00000 0.00871 0.00900 2.04688 R16 2.81998 -0.00593 0.00000 -0.00369 -0.00367 2.81632 R17 2.31627 -0.01110 0.00000 -0.00609 -0.00609 2.31018 R18 2.67745 -0.00920 0.00000 -0.00658 -0.00664 2.67082 R19 2.31746 -0.01231 0.00000 -0.00643 -0.00643 2.31103 R20 2.67330 -0.00798 0.00000 -0.00427 -0.00429 2.66901 R21 2.07422 0.00613 0.00000 0.01391 0.01391 2.08813 R22 2.10698 0.01344 0.00000 0.01715 0.01715 2.12414 R23 2.92847 -0.01509 0.00000 -0.02288 -0.02306 2.90542 R24 2.08352 0.00762 0.00000 0.01245 0.01245 2.09597 R25 2.11063 0.01386 0.00000 0.01786 0.01786 2.12849 A1 2.06252 0.00053 0.00000 0.00006 0.00010 2.06262 A2 1.43112 0.01605 0.00000 0.03384 0.03365 1.46477 A3 2.18563 -0.01694 0.00000 -0.04429 -0.04402 2.14161 A4 1.53240 -0.00718 0.00000 -0.02764 -0.02729 1.50511 A5 1.86724 0.01464 0.00000 0.04903 0.04902 1.91625 A6 2.28446 -0.00621 0.00000 -0.01558 -0.01580 2.26866 A7 2.00470 0.00514 0.00000 0.01843 0.01853 2.02322 A8 1.30148 0.01039 0.00000 0.03528 0.03485 1.33633 A9 2.11303 -0.00497 0.00000 -0.00563 -0.00519 2.10784 A10 1.50945 0.00215 0.00000 0.00724 0.00697 1.51642 A11 2.04549 -0.00346 0.00000 -0.01684 -0.01731 2.02818 A12 2.32132 -0.00309 0.00000 -0.02232 -0.02233 2.29899 A13 2.02463 0.00848 0.00000 0.01580 0.01508 2.03971 A14 2.13755 -0.00849 0.00000 -0.01401 -0.01391 2.12365 A15 2.12047 0.00018 0.00000 -0.00074 -0.00064 2.11982 A16 2.03684 0.00025 0.00000 0.00402 0.00435 2.04119 A17 2.11955 -0.00299 0.00000 -0.00501 -0.00533 2.11422 A18 2.12680 0.00273 0.00000 0.00095 0.00063 2.12743 A19 2.23069 0.00130 0.00000 0.00238 0.00113 2.23181 A20 2.18656 -0.00251 0.00000 -0.01471 -0.01486 2.17170 A21 1.85604 0.00030 0.00000 0.00489 0.00483 1.86087 A22 1.36411 -0.00683 0.00000 -0.04026 -0.03977 1.32434 A23 2.26868 0.00094 0.00000 0.00810 0.00706 2.27575 A24 1.83988 0.00233 0.00000 0.00876 0.00863 1.84851 A25 2.16851 -0.00380 0.00000 -0.02243 -0.02256 2.14595 A26 1.50748 -0.01064 0.00000 -0.06536 -0.06477 1.44271 A27 2.28156 0.01425 0.00000 0.03245 0.03242 2.31398 A28 1.93039 -0.00713 0.00000 -0.01462 -0.01461 1.91579 A29 2.07111 -0.00714 0.00000 -0.01796 -0.01798 2.05313 A30 2.27979 0.01272 0.00000 0.03223 0.03219 2.31197 A31 1.93155 -0.00487 0.00000 -0.01306 -0.01303 1.91853 A32 2.07156 -0.00790 0.00000 -0.01936 -0.01938 2.05218 A33 1.84176 0.00970 0.00000 0.01677 0.01683 1.85858 A34 2.15555 -0.01925 0.00000 -0.08249 -0.08244 2.07311 A35 1.69381 0.01214 0.00000 0.06268 0.06267 1.75648 A36 1.85186 0.01618 0.00000 0.04698 0.04704 1.89890 A37 1.88149 -0.00150 0.00000 -0.01054 -0.00916 1.87233 A38 1.98237 -0.00020 0.00000 0.00369 0.00379 1.98616 A39 1.85913 -0.00549 0.00000 -0.00697 -0.00987 1.84926 A40 2.04879 -0.00982 0.00000 -0.03046 -0.03081 2.01798 A41 2.04138 -0.00754 0.00000 -0.03938 -0.03942 2.00196 A42 1.70039 0.01740 0.00000 0.06591 0.06629 1.76667 A43 1.95246 0.01000 0.00000 0.02409 0.02223 1.97469 A44 1.82259 -0.00403 0.00000 0.00547 0.00597 1.82856 A45 1.85042 -0.00412 0.00000 -0.01018 -0.00955 1.84087 D1 3.10942 -0.00303 0.00000 -0.01714 -0.01702 3.09240 D2 -0.03028 0.00224 0.00000 0.00915 0.00920 -0.02107 D3 1.65818 -0.00357 0.00000 -0.00409 -0.00430 1.65388 D4 -1.48151 0.00170 0.00000 0.02220 0.02192 -1.45959 D5 -0.70208 -0.00047 0.00000 0.01015 0.01028 -0.69180 D6 2.44142 0.00480 0.00000 0.03644 0.03650 2.47792 D7 -1.89992 0.00466 0.00000 0.01141 0.01140 -1.88853 D8 2.30891 0.00477 0.00000 0.01044 0.01096 2.31987 D9 0.37688 -0.00672 0.00000 -0.02628 -0.02598 0.35090 D10 -1.67592 0.00285 0.00000 0.02235 0.02255 -1.65337 D11 2.56828 0.00413 0.00000 0.02456 0.02627 2.59454 D12 0.65703 0.00195 0.00000 -0.00092 -0.00090 0.65613 D13 0.85636 0.00218 0.00000 0.03597 0.03577 0.89213 D14 -1.18263 0.00345 0.00000 0.03818 0.03948 -1.14315 D15 -3.09388 0.00128 0.00000 0.01270 0.01232 -3.08156 D16 2.64015 0.00286 0.00000 0.03577 0.03514 2.67529 D17 0.60116 0.00413 0.00000 0.03798 0.03885 0.64002 D18 -1.31009 0.00196 0.00000 0.01250 0.01169 -1.29839 D19 -3.14083 0.00099 0.00000 0.01390 0.01413 -3.12670 D20 0.03536 -0.00435 0.00000 -0.02007 -0.01997 0.01539 D21 -1.76935 0.00706 0.00000 0.03406 0.03425 -1.73510 D22 1.40685 0.00172 0.00000 0.00009 0.00015 1.40700 D23 0.52189 0.00842 0.00000 0.02657 0.02684 0.54873 D24 -2.58510 0.00308 0.00000 -0.00739 -0.00725 -2.59236 D25 2.05978 -0.00405 0.00000 -0.01429 -0.01524 2.04454 D26 -2.18146 -0.00152 0.00000 -0.00464 -0.00488 -2.18634 D27 -0.00553 -0.00606 0.00000 -0.03443 -0.03482 -0.04034 D28 -0.51308 -0.00593 0.00000 -0.01603 -0.01628 -0.52936 D29 1.88218 -0.01142 0.00000 -0.06602 -0.06479 1.81739 D30 -2.44196 -0.00840 0.00000 -0.05198 -0.05165 -2.49362 D31 -3.12196 -0.00075 0.00000 -0.01315 -0.01372 -3.13567 D32 -0.72670 -0.00624 0.00000 -0.06314 -0.06223 -0.78893 D33 1.23235 -0.00322 0.00000 -0.04910 -0.04909 1.18325 D34 1.19524 0.00283 0.00000 0.01655 0.01565 1.21090 D35 -2.69268 -0.00266 0.00000 -0.03343 -0.03286 -2.72554 D36 -0.73364 0.00036 0.00000 -0.01939 -0.01972 -0.75336 D37 0.04958 0.00185 0.00000 -0.00311 -0.00336 0.04622 D38 -3.09392 -0.00344 0.00000 -0.02952 -0.02981 -3.12373 D39 -3.12625 0.00695 0.00000 0.03021 0.03037 -3.09588 D40 0.01343 0.00165 0.00000 0.00379 0.00393 0.01736 D41 -1.63810 -0.01101 0.00000 -0.05669 -0.05676 -1.69486 D42 1.67521 -0.00313 0.00000 0.00708 0.00698 1.68218 D43 0.01366 0.00038 0.00000 -0.00021 -0.00036 0.01330 D44 -3.01101 0.00570 0.00000 0.05440 0.05498 -2.95602 D45 3.00938 -0.00657 0.00000 -0.05598 -0.05666 2.95272 D46 -0.01529 -0.00125 0.00000 -0.00137 -0.00132 -0.01661 D47 0.01834 -0.00534 0.00000 -0.04944 -0.04936 -0.03102 D48 -3.14036 -0.00676 0.00000 -0.05913 -0.05915 3.08367 D49 -2.98210 0.00098 0.00000 0.00275 0.00287 -2.97924 D50 0.14238 -0.00044 0.00000 -0.00693 -0.00693 0.13545 D51 1.62042 0.00261 0.00000 0.04091 0.04123 1.66164 D52 -1.65765 -0.00316 0.00000 -0.02051 -0.02004 -1.67769 D53 2.99902 0.00013 0.00000 -0.00043 -0.00044 2.99858 D54 -0.11624 0.00246 0.00000 0.00910 0.00900 -0.10724 D55 -0.03423 0.00469 0.00000 0.04774 0.04744 0.01322 D56 3.13370 0.00701 0.00000 0.05727 0.05688 -3.09260 D57 -0.21134 0.00084 0.00000 0.01075 0.01076 -0.20058 D58 2.91547 -0.00015 0.00000 0.00295 0.00318 2.91865 D59 0.20130 -0.00129 0.00000 -0.01121 -0.01119 0.19011 D60 -2.91751 0.00038 0.00000 -0.00384 -0.00420 -2.92172 D61 -0.04673 -0.00021 0.00000 -0.00268 -0.00242 -0.04915 D62 -2.47801 0.01164 0.00000 0.06935 0.06994 -2.40807 D63 1.81157 0.01409 0.00000 0.06710 0.06729 1.87886 D64 2.37654 -0.01203 0.00000 -0.07123 -0.07109 2.30545 D65 -0.05474 -0.00017 0.00000 0.00080 0.00126 -0.05347 D66 -2.04835 0.00228 0.00000 -0.00145 -0.00138 -2.04973 D67 -1.83816 -0.01759 0.00000 -0.08669 -0.08664 -1.92480 D68 2.01375 -0.00574 0.00000 -0.01465 -0.01429 1.99946 D69 0.02014 -0.00329 0.00000 -0.01690 -0.01694 0.00321 Item Value Threshold Converged? Maximum Force 0.024902 0.000015 NO RMS Force 0.007867 0.000010 NO Maximum Displacement 0.175817 0.000060 NO RMS Displacement 0.037091 0.000040 NO Predicted change in Energy=-2.779940D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.185439 5.752652 -2.186794 2 6 0 -4.391112 3.519952 -1.372714 3 6 0 -5.192471 4.475721 -2.062843 4 6 0 -4.571561 5.641647 -2.455470 5 1 0 -2.656265 6.660336 -2.535863 6 1 0 -4.900204 2.586045 -1.078470 7 1 0 -6.254825 4.293668 -2.272323 8 1 0 -5.114507 6.440699 -2.977638 9 6 0 -3.387702 3.019905 -3.130520 10 1 0 -4.434782 2.801387 -3.307997 11 6 0 -2.660771 4.196229 -3.499625 12 1 0 -2.990206 5.094419 -4.007536 13 6 0 -2.382989 2.017207 -2.703356 14 6 0 -1.223901 3.879985 -3.261977 15 8 0 -0.191468 4.477859 -3.530713 16 8 0 -2.463424 0.826333 -2.439079 17 8 0 -1.105549 2.618384 -2.638138 18 6 0 -2.568270 5.264014 -0.919293 19 1 0 -2.424155 5.977685 -0.088085 20 1 0 -1.547742 4.968147 -1.285983 21 6 0 -3.262560 3.957314 -0.501751 22 1 0 -3.468517 3.901664 0.586679 23 1 0 -2.503114 3.150849 -0.705515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.664831 0.000000 3 C 2.382036 1.425464 0.000000 4 C 1.416278 2.388831 1.378067 0.000000 5 H 1.107143 3.771555 3.380627 2.170841 0.000000 6 H 3.767784 1.103601 2.150647 3.367616 4.874331 7 H 3.399570 2.209379 1.098007 2.164248 4.315114 8 H 2.195483 3.410255 2.168886 1.098150 2.507262 9 C 2.898178 2.084889 2.552749 2.954784 3.760500 10 H 3.395278 2.064839 2.219886 2.968600 4.318657 11 C 2.102677 2.824037 2.924374 2.613544 2.645880 12 H 1.945890 3.373985 3.002431 2.282335 2.174727 13 C 3.855426 2.839263 3.787841 4.241210 4.654179 14 C 2.917281 3.705424 4.188362 3.867911 3.210803 15 O 3.520664 4.817837 5.211975 4.657871 3.439208 16 O 4.985335 3.479756 4.572448 5.256592 5.837991 17 O 3.788574 3.634426 4.525881 4.602905 4.330423 18 C 1.492053 2.563220 2.969099 2.552571 2.137933 19 H 2.243831 3.399947 3.717411 3.213843 2.551766 20 H 2.027057 3.192107 3.758995 3.311311 2.377925 21 C 2.463444 1.491138 2.535806 2.892660 3.436792 22 H 3.346408 2.199115 3.212714 3.674088 4.245032 23 H 3.070689 2.036156 3.290938 3.680339 3.961077 6 7 8 9 10 6 H 0.000000 7 H 2.485208 0.000000 8 H 4.302455 2.531311 0.000000 9 C 2.585886 3.252594 3.834978 0.000000 10 H 2.287745 2.571396 3.716954 1.084262 0.000000 11 C 3.670115 3.799077 3.366145 1.431225 2.264823 12 H 4.303424 3.782843 2.717685 2.287087 2.798955 13 C 3.049624 4.512115 5.206122 1.482336 2.278242 14 C 4.467347 5.144001 4.666360 2.332178 3.387514 15 O 5.636013 6.195302 5.328690 3.535773 4.567918 16 O 3.299355 5.140519 6.232125 2.478737 2.922688 17 O 4.102806 5.427287 5.549513 2.368941 3.400881 18 C 3.554542 4.045114 3.479180 3.255306 3.905676 19 H 4.314499 4.720259 3.975160 4.351241 4.949679 20 H 4.117823 4.856379 4.213302 3.253217 4.137437 21 C 2.212433 3.493094 3.965718 2.793712 3.253504 22 H 2.559941 4.011368 4.675504 3.821205 4.160863 23 H 2.490811 4.223300 4.775461 2.584626 3.259812 11 12 13 14 15 11 C 0.000000 12 H 1.083165 0.000000 13 C 2.336524 3.396886 0.000000 14 C 1.490330 2.269481 2.263953 0.000000 15 O 2.485506 2.905244 3.397365 1.222943 0.000000 16 O 3.538347 4.577566 1.222494 3.396817 4.437013 17 O 2.377072 3.399696 1.413336 1.412381 2.256076 18 C 2.794071 3.121544 3.709308 3.034968 3.617560 19 H 3.855927 4.057422 4.746233 3.989303 4.368759 20 H 2.595169 3.082775 3.378555 2.278930 2.668084 21 C 3.066999 3.695635 3.063451 3.432340 4.344788 22 H 4.175776 4.770562 3.943841 4.455438 5.293767 23 H 2.987428 3.862391 2.300205 2.950173 3.884122 16 17 18 19 20 16 O 0.000000 17 O 2.257187 0.000000 18 C 4.691882 3.477548 0.000000 19 H 5.662609 4.418868 1.104990 0.000000 20 H 4.395762 2.746862 1.124044 1.795056 0.000000 21 C 3.767612 3.318070 1.537481 2.226194 2.139487 22 H 4.429795 4.198795 2.221350 2.419889 2.886802 23 H 2.900033 2.443714 2.124950 2.894556 2.133601 21 22 23 21 C 0.000000 22 H 1.109142 0.000000 23 H 1.126350 1.779183 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522515 1.250318 -0.022334 2 6 0 -1.244327 -1.382674 0.279800 3 6 0 -2.210698 -0.936697 -0.668450 4 6 0 -2.372026 0.425604 -0.799521 5 1 0 -1.602016 2.347544 -0.147001 6 1 0 -1.117474 -2.475905 0.361589 7 1 0 -2.800211 -1.643728 -1.266948 8 1 0 -3.104842 0.858985 -1.493131 9 6 0 0.320627 -0.780573 -0.959214 10 1 0 -0.244759 -1.514796 -1.522135 11 6 0 0.222191 0.645601 -1.028103 12 1 0 -0.422782 1.276506 -1.627448 13 6 0 1.542123 -1.083918 -0.176111 14 6 0 1.384184 1.173026 -0.258248 15 8 0 1.836717 2.300100 -0.115045 16 8 0 2.147456 -2.123201 0.042875 17 8 0 2.068728 0.108873 0.369285 18 6 0 -1.154268 0.927314 1.387022 19 1 0 -1.745863 1.373065 2.206976 20 1 0 -0.123264 1.372036 1.439254 21 6 0 -0.965543 -0.593268 1.513741 22 1 0 -1.407128 -1.011518 2.441246 23 1 0 0.146643 -0.736762 1.619177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2331424 0.8540491 0.6575723 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0349004975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.012554 -0.000733 0.008947 Ang= -1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.588936891359E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006529253 0.027662722 0.019586756 2 6 -0.016590159 0.017015678 0.004282603 3 6 0.001404623 0.006606140 0.022397658 4 6 0.000841855 0.003159544 0.013976702 5 1 -0.000157039 -0.001473234 -0.008571617 6 1 0.004864347 -0.003387876 -0.000245587 7 1 0.001319282 -0.003551212 -0.002539549 8 1 0.002148351 -0.001718987 -0.004792655 9 6 0.002205689 0.021580073 0.015106166 10 1 0.002020515 -0.016068857 -0.028442553 11 6 -0.001585465 -0.005246075 0.019610176 12 1 0.005053059 -0.010140976 -0.033856751 13 6 -0.003027439 -0.009205921 -0.001733355 14 6 0.001640804 0.006392779 -0.006958331 15 8 -0.002193181 -0.005280121 0.005637438 16 8 0.004927836 0.005478922 0.002308645 17 8 -0.005277719 0.000169552 -0.009734829 18 6 -0.010489520 -0.037156237 -0.019506953 19 1 -0.009029819 0.007271499 0.000153339 20 1 0.012048097 0.002327280 0.011647733 21 6 0.017619956 -0.005295217 -0.011979496 22 1 -0.008865193 0.005191209 0.002803854 23 1 0.007650373 -0.004330687 0.010850606 ------------------------------------------------------------------- Cartesian Forces: Max 0.037156237 RMS 0.011836627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021350315 RMS 0.005071230 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 --- -0.22771 0.00036 0.00355 0.00807 0.00884 Eigenvalues --- 0.00949 0.01068 0.01274 0.01388 0.01547 Eigenvalues --- 0.01626 0.02001 0.02216 0.02317 0.02464 Eigenvalues --- 0.03335 0.03707 0.03954 0.04534 0.04590 Eigenvalues --- 0.04683 0.04976 0.05266 0.05776 0.06549 Eigenvalues --- 0.06971 0.08306 0.08749 0.09170 0.09330 Eigenvalues --- 0.09764 0.10214 0.10649 0.11442 0.13925 Eigenvalues --- 0.16070 0.16711 0.17640 0.19085 0.19454 Eigenvalues --- 0.23914 0.25559 0.26883 0.29596 0.31432 Eigenvalues --- 0.34266 0.34788 0.35301 0.35627 0.36493 Eigenvalues --- 0.37272 0.38448 0.39393 0.39798 0.40688 Eigenvalues --- 0.41554 0.42452 0.45408 0.50258 0.53513 Eigenvalues --- 0.63574 0.95571 0.97681 Eigenvectors required to have negative eigenvalues: A22 A26 R5 D41 R1 1 0.36954 0.35786 -0.30177 0.27841 -0.26029 R13 D51 R7 R3 R9 1 -0.25290 -0.23329 0.23243 0.19520 0.18920 RFO step: Lambda0=2.204590655D-05 Lambda=-3.69999689D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.03269547 RMS(Int)= 0.00089346 Iteration 2 RMS(Cart)= 0.00109883 RMS(Int)= 0.00042580 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00042580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67638 -0.00615 0.00000 -0.01328 -0.01305 2.66333 R2 2.09220 0.00142 0.00000 -0.00250 -0.00250 2.08970 R3 3.67720 0.02135 0.00000 0.18859 0.18863 3.86583 R4 2.81957 0.00331 0.00000 0.00079 0.00086 2.82043 R5 2.69374 -0.00747 0.00000 -0.01575 -0.01613 2.67760 R6 2.08550 0.00056 0.00000 -0.00018 -0.00018 2.08533 R7 3.90198 0.01871 0.00000 0.15725 0.15720 4.05918 R8 2.81784 0.00187 0.00000 -0.00084 -0.00099 2.81685 R9 2.60417 0.00012 0.00000 0.00867 0.00850 2.61267 R10 2.07493 -0.00020 0.00000 0.00073 0.00073 2.07566 R11 2.07520 -0.00003 0.00000 0.00073 0.00073 2.07593 R12 2.04896 0.00338 0.00000 0.00302 0.00307 2.05203 R13 2.70462 -0.00357 0.00000 -0.02033 -0.01997 2.68465 R14 2.80121 0.00105 0.00000 0.00452 0.00452 2.80573 R15 2.04688 0.00403 0.00000 0.00171 0.00200 2.04888 R16 2.81632 -0.00329 0.00000 -0.00187 -0.00181 2.81450 R17 2.31018 -0.00516 0.00000 -0.00239 -0.00239 2.30779 R18 2.67082 -0.00471 0.00000 -0.00298 -0.00307 2.66775 R19 2.31103 -0.00567 0.00000 -0.00274 -0.00274 2.30829 R20 2.66901 -0.00420 0.00000 -0.00215 -0.00220 2.66682 R21 2.08813 0.00363 0.00000 0.01199 0.01199 2.10012 R22 2.12414 0.00653 0.00000 0.00834 0.00834 2.13247 R23 2.90542 -0.00879 0.00000 -0.01661 -0.01672 2.88870 R24 2.09597 0.00414 0.00000 0.00968 0.00968 2.10566 R25 2.12849 0.00630 0.00000 0.00823 0.00823 2.13673 A1 2.06262 0.00028 0.00000 0.00070 0.00045 2.06307 A2 1.46477 0.00910 0.00000 0.01601 0.01576 1.48054 A3 2.14161 -0.00963 0.00000 -0.02456 -0.02436 2.11725 A4 1.50511 -0.00429 0.00000 -0.02813 -0.02778 1.47733 A5 1.91625 0.00899 0.00000 0.04078 0.04060 1.95686 A6 2.26866 -0.00418 0.00000 -0.01712 -0.01735 2.25131 A7 2.02322 0.00352 0.00000 0.01857 0.01865 2.04188 A8 1.33633 0.00650 0.00000 0.02537 0.02501 1.36134 A9 2.10784 -0.00289 0.00000 -0.00290 -0.00242 2.10542 A10 1.51642 0.00141 0.00000 -0.00235 -0.00267 1.51374 A11 2.02818 -0.00226 0.00000 -0.00894 -0.00951 2.01867 A12 2.29899 -0.00284 0.00000 -0.02526 -0.02520 2.27379 A13 2.03971 0.00424 0.00000 0.00711 0.00657 2.04629 A14 2.12365 -0.00430 0.00000 -0.00709 -0.00717 2.11648 A15 2.11982 0.00006 0.00000 0.00000 -0.00009 2.11974 A16 2.04119 0.00027 0.00000 0.00609 0.00626 2.04744 A17 2.11422 -0.00141 0.00000 -0.00412 -0.00438 2.10984 A18 2.12743 0.00104 0.00000 -0.00269 -0.00297 2.12446 A19 2.23181 0.00143 0.00000 0.00757 0.00628 2.23810 A20 2.17170 -0.00261 0.00000 -0.02164 -0.02175 2.14995 A21 1.86087 0.00020 0.00000 0.00397 0.00395 1.86482 A22 1.32434 -0.00353 0.00000 -0.03676 -0.03611 1.28823 A23 2.27575 0.00063 0.00000 0.00539 0.00425 2.28000 A24 1.84851 0.00157 0.00000 0.00761 0.00742 1.85593 A25 2.14595 -0.00288 0.00000 -0.02212 -0.02244 2.12351 A26 1.44271 -0.00643 0.00000 -0.06346 -0.06271 1.37999 A27 2.31398 0.00775 0.00000 0.02096 0.02096 2.33494 A28 1.91579 -0.00363 0.00000 -0.00858 -0.00860 1.90719 A29 2.05313 -0.00414 0.00000 -0.01251 -0.01250 2.04063 A30 2.31197 0.00716 0.00000 0.02109 0.02105 2.33302 A31 1.91853 -0.00267 0.00000 -0.00857 -0.00850 1.91003 A32 2.05218 -0.00453 0.00000 -0.01265 -0.01269 2.03949 A33 1.85858 0.00484 0.00000 0.00986 0.00983 1.86841 A34 2.07311 -0.01266 0.00000 -0.06744 -0.06739 2.00572 A35 1.75648 0.00873 0.00000 0.05529 0.05467 1.81115 A36 1.89890 0.00962 0.00000 0.03276 0.03265 1.93155 A37 1.87233 -0.00112 0.00000 -0.00689 -0.00567 1.86666 A38 1.98616 0.00016 0.00000 -0.00741 -0.00786 1.97831 A39 1.84926 -0.00349 0.00000 0.00758 0.00537 1.85463 A40 2.01798 -0.00536 0.00000 -0.01680 -0.01697 2.00101 A41 2.00196 -0.00535 0.00000 -0.03799 -0.03850 1.96347 A42 1.76667 0.01110 0.00000 0.05393 0.05407 1.82074 A43 1.97469 0.00496 0.00000 0.00418 0.00264 1.97733 A44 1.82856 -0.00170 0.00000 0.01343 0.01325 1.84181 A45 1.84087 -0.00216 0.00000 -0.00209 -0.00142 1.83946 D1 3.09240 -0.00221 0.00000 -0.02226 -0.02213 3.07027 D2 -0.02107 0.00154 0.00000 0.00644 0.00656 -0.01452 D3 1.65388 -0.00228 0.00000 0.00129 0.00110 1.65498 D4 -1.45959 0.00147 0.00000 0.02999 0.02978 -1.42981 D5 -0.69180 0.00046 0.00000 0.02230 0.02220 -0.66960 D6 2.47792 0.00422 0.00000 0.05100 0.05088 2.52880 D7 -1.88853 0.00265 0.00000 0.00925 0.00918 -1.87934 D8 2.31987 0.00291 0.00000 0.00624 0.00667 2.32654 D9 0.35090 -0.00413 0.00000 -0.01857 -0.01837 0.33253 D10 -1.65337 0.00262 0.00000 0.02831 0.02810 -1.62527 D11 2.59454 0.00397 0.00000 0.03042 0.03154 2.62608 D12 0.65613 0.00082 0.00000 -0.01303 -0.01305 0.64308 D13 0.89213 0.00294 0.00000 0.05899 0.05877 0.95090 D14 -1.14315 0.00430 0.00000 0.06110 0.06221 -1.08094 D15 -3.08156 0.00115 0.00000 0.01765 0.01762 -3.06394 D16 2.67529 0.00299 0.00000 0.04792 0.04716 2.72245 D17 0.64002 0.00434 0.00000 0.05002 0.05059 0.69061 D18 -1.29839 0.00120 0.00000 0.00657 0.00601 -1.29238 D19 -3.12670 0.00128 0.00000 0.02487 0.02505 -3.10165 D20 0.01539 -0.00304 0.00000 -0.01464 -0.01455 0.00084 D21 -1.73510 0.00524 0.00000 0.02963 0.02967 -1.70543 D22 1.40700 0.00092 0.00000 -0.00988 -0.00994 1.39706 D23 0.54873 0.00508 0.00000 0.01395 0.01408 0.56281 D24 -2.59236 0.00076 0.00000 -0.02556 -0.02552 -2.61788 D25 2.04454 -0.00322 0.00000 -0.02233 -0.02295 2.02159 D26 -2.18634 -0.00117 0.00000 -0.00696 -0.00735 -2.19369 D27 -0.04034 -0.00443 0.00000 -0.03516 -0.03551 -0.07586 D28 -0.52936 -0.00361 0.00000 -0.00641 -0.00666 -0.53602 D29 1.81739 -0.00780 0.00000 -0.06123 -0.06049 1.75690 D30 -2.49362 -0.00605 0.00000 -0.04780 -0.04789 -2.54151 D31 -3.13567 -0.00146 0.00000 -0.02533 -0.02563 3.12188 D32 -0.78893 -0.00565 0.00000 -0.08015 -0.07946 -0.86839 D33 1.18325 -0.00391 0.00000 -0.06672 -0.06687 1.11639 D34 1.21090 0.00134 0.00000 0.01059 0.01001 1.22091 D35 -2.72554 -0.00285 0.00000 -0.04423 -0.04382 -2.76936 D36 -0.75336 -0.00111 0.00000 -0.03080 -0.03123 -0.78459 D37 0.04622 0.00050 0.00000 -0.00881 -0.00903 0.03718 D38 -3.12373 -0.00333 0.00000 -0.03777 -0.03800 3.12146 D39 -3.09588 0.00481 0.00000 0.03061 0.03064 -3.06523 D40 0.01736 0.00098 0.00000 0.00165 0.00168 0.01904 D41 -1.69486 -0.00716 0.00000 -0.05457 -0.05475 -1.74960 D42 1.68218 -0.00107 0.00000 0.00754 0.00731 1.68949 D43 0.01330 0.00023 0.00000 -0.00403 -0.00403 0.00927 D44 -2.95602 0.00496 0.00000 0.05824 0.05897 -2.89705 D45 2.95272 -0.00535 0.00000 -0.06038 -0.06108 2.89163 D46 -0.01661 -0.00062 0.00000 0.00189 0.00192 -0.01469 D47 -0.03102 -0.00439 0.00000 -0.05716 -0.05698 -0.08800 D48 3.08367 -0.00539 0.00000 -0.06344 -0.06326 3.02041 D49 -2.97924 0.00038 0.00000 -0.00738 -0.00740 -2.98663 D50 0.13545 -0.00063 0.00000 -0.01367 -0.01367 0.12178 D51 1.66164 0.00218 0.00000 0.04612 0.04643 1.70807 D52 -1.67769 -0.00280 0.00000 -0.02228 -0.02178 -1.69947 D53 2.99858 0.00015 0.00000 0.00515 0.00519 3.00377 D54 -0.10724 0.00163 0.00000 0.01033 0.01029 -0.09694 D55 0.01322 0.00406 0.00000 0.05854 0.05834 0.07155 D56 -3.09260 0.00553 0.00000 0.06372 0.06344 -3.02916 D57 -0.20058 0.00111 0.00000 0.01916 0.01921 -0.18136 D58 2.91865 0.00048 0.00000 0.01452 0.01471 2.93336 D59 0.19011 -0.00135 0.00000 -0.01778 -0.01782 0.17229 D60 -2.92172 -0.00039 0.00000 -0.01424 -0.01445 -2.93617 D61 -0.04915 0.00010 0.00000 0.00191 0.00213 -0.04702 D62 -2.40807 0.00874 0.00000 0.07457 0.07483 -2.33324 D63 1.87886 0.00992 0.00000 0.06713 0.06733 1.94618 D64 2.30545 -0.00859 0.00000 -0.06975 -0.06968 2.23577 D65 -0.05347 0.00006 0.00000 0.00291 0.00302 -0.05045 D66 -2.04973 0.00123 0.00000 -0.00452 -0.00448 -2.05421 D67 -1.92480 -0.01214 0.00000 -0.07739 -0.07749 -2.00229 D68 1.99946 -0.00349 0.00000 -0.00473 -0.00479 1.99467 D69 0.00321 -0.00232 0.00000 -0.01217 -0.01230 -0.00909 Item Value Threshold Converged? Maximum Force 0.021350 0.000015 NO RMS Force 0.005071 0.000010 NO Maximum Displacement 0.169972 0.000060 NO RMS Displacement 0.032750 0.000040 NO Predicted change in Energy=-1.889187D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178537 5.758333 -2.182800 2 6 0 -4.401522 3.523350 -1.356887 3 6 0 -5.192934 4.492613 -2.021628 4 6 0 -4.563060 5.655278 -2.425303 5 1 0 -2.646805 6.651280 -2.560614 6 1 0 -4.899227 2.580828 -1.071106 7 1 0 -6.253842 4.310073 -2.239847 8 1 0 -5.101847 6.447338 -2.963011 9 6 0 -3.387430 3.031506 -3.151926 10 1 0 -4.420424 2.779004 -3.371735 11 6 0 -2.667254 4.196026 -3.530750 12 1 0 -2.979352 5.066051 -4.097482 13 6 0 -2.384990 2.033139 -2.701605 14 6 0 -1.228905 3.897426 -3.285357 15 8 0 -0.189434 4.484141 -3.544809 16 8 0 -2.444120 0.848767 -2.409772 17 8 0 -1.111090 2.639793 -2.656055 18 6 0 -2.569997 5.231845 -0.925790 19 1 0 -2.473628 5.975064 -0.105179 20 1 0 -1.523189 4.944428 -1.234002 21 6 0 -3.259420 3.937857 -0.493342 22 1 0 -3.514825 3.915816 0.591033 23 1 0 -2.489700 3.122146 -0.637037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.678241 0.000000 3 C 2.384495 1.416927 0.000000 4 C 1.409373 2.390130 1.382564 0.000000 5 H 1.105820 3.783112 3.381290 2.163877 0.000000 6 H 3.780632 1.103508 2.155152 3.376256 4.884734 7 H 3.399738 2.197644 1.098393 2.168575 4.312176 8 H 2.186911 3.408781 2.171508 1.098536 2.496146 9 C 2.901453 2.119543 2.583071 2.965514 3.741784 10 H 3.439804 2.148027 2.314307 3.031341 4.335685 11 C 2.125837 2.861094 2.957105 2.635434 2.640049 12 H 2.045711 3.451573 3.088356 2.377289 2.232823 13 C 3.843949 2.845241 3.794197 4.235590 4.627706 14 C 2.911987 3.731545 4.202949 3.866048 3.181102 15 O 3.523261 4.842707 5.230216 4.664060 3.421082 16 O 4.969379 3.477555 4.580857 5.252875 5.808012 17 O 3.771418 3.646293 4.527348 4.589389 4.296459 18 C 1.492510 2.541512 2.937196 2.529848 2.166414 19 H 2.204627 3.360721 3.642123 3.138624 2.552729 20 H 2.074327 3.212377 3.780413 3.341455 2.436341 21 C 2.484943 1.490612 2.526240 2.895079 3.465772 22 H 3.346955 2.175926 3.158281 3.636317 4.262523 23 H 3.132628 2.081877 3.332078 3.730077 4.022390 6 7 8 9 10 6 H 0.000000 7 H 2.488217 0.000000 8 H 4.309323 2.533370 0.000000 9 C 2.611218 3.268477 3.826595 0.000000 10 H 2.358267 2.643249 3.753407 1.085887 0.000000 11 C 3.693294 3.813536 3.364220 1.420658 2.259832 12 H 4.361331 3.839870 2.774881 2.280347 2.798925 13 C 3.046289 4.512833 5.189875 1.484726 2.269004 14 C 4.484150 5.149113 4.648186 2.329560 3.382916 15 O 5.650129 6.205665 5.322070 3.534357 4.564945 16 O 3.289318 5.150097 6.222024 2.490979 2.925230 17 O 4.106765 5.423187 5.524288 2.362424 3.388697 18 C 3.531900 4.018348 3.469576 3.235023 3.927232 19 H 4.282217 4.649626 3.911238 4.333848 4.967414 20 H 4.124413 4.877829 4.249118 3.288328 4.201540 21 C 2.205517 3.486458 3.973826 2.811748 3.313007 22 H 2.541941 3.958728 4.643110 3.848113 4.220898 23 H 2.507441 4.260157 4.826009 2.671853 3.365117 11 12 13 14 15 11 C 0.000000 12 H 1.084221 0.000000 13 C 2.333503 3.391209 0.000000 14 C 1.489371 2.255947 2.269992 0.000000 15 O 2.494554 2.903051 3.396892 1.221495 0.000000 16 O 3.537022 4.573875 1.221229 3.396721 4.425818 17 O 2.368247 3.384500 1.411710 1.411219 2.245207 18 C 2.805031 3.202294 3.663259 3.024361 3.617375 19 H 3.864842 4.125596 4.721023 3.997430 4.389926 20 H 2.672834 3.214765 3.372264 2.321825 2.707507 21 C 3.105344 3.786962 3.044504 3.452531 4.362876 22 H 4.217344 4.857154 3.957583 4.500240 5.337266 23 H 3.091653 3.999150 2.336523 3.033852 3.949860 16 17 18 19 20 16 O 0.000000 17 O 2.246197 0.000000 18 C 4.629192 3.441069 0.000000 19 H 5.620582 4.414465 1.111334 0.000000 20 H 4.359472 2.739234 1.128455 1.799941 0.000000 21 C 3.725573 3.313248 1.528633 2.217736 2.139220 22 H 4.422446 4.236715 2.219320 2.410250 2.890573 23 H 2.883213 2.491919 2.130881 2.902115 2.147376 21 22 23 21 C 0.000000 22 H 1.114265 0.000000 23 H 1.130708 1.785763 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494529 1.282687 0.003528 2 6 0 -1.284263 -1.376060 0.248124 3 6 0 -2.244345 -0.879014 -0.667774 4 6 0 -2.366452 0.494064 -0.773748 5 1 0 -1.532167 2.380852 -0.120783 6 1 0 -1.162932 -2.471593 0.301204 7 1 0 -2.839333 -1.557352 -1.294123 8 1 0 -3.073966 0.958710 -1.473968 9 6 0 0.314692 -0.753447 -0.996125 10 1 0 -0.216855 -1.471417 -1.613479 11 6 0 0.249600 0.664938 -1.043174 12 1 0 -0.330905 1.324428 -1.678486 13 6 0 1.513322 -1.102753 -0.192580 14 6 0 1.404334 1.163996 -0.245830 15 8 0 1.886641 2.271023 -0.061652 16 8 0 2.099966 -2.148504 0.039052 17 8 0 2.059455 0.073533 0.365109 18 6 0 -1.122009 0.886893 1.393550 19 1 0 -1.759854 1.324055 2.191740 20 1 0 -0.087169 1.316665 1.527017 21 6 0 -0.972405 -0.630622 1.500718 22 1 0 -1.483450 -1.061902 2.392019 23 1 0 0.130464 -0.814954 1.668660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2328941 0.8532609 0.6581085 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6965900782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.010494 0.001135 0.009011 Ang= -1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.246539802371E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007690825 0.021357561 0.018300122 2 6 -0.015632721 0.015110450 0.005858188 3 6 0.002685752 -0.000674751 0.018269774 4 6 0.004083927 0.004020792 0.008551890 5 1 0.001012120 -0.002292963 -0.005733891 6 1 0.004059598 -0.002986329 -0.001851779 7 1 0.001111885 -0.002403900 -0.002291763 8 1 0.001310706 -0.001829217 -0.003977075 9 6 0.000623376 0.013732432 0.009766334 10 1 0.002029896 -0.010763212 -0.020692503 11 6 -0.001093583 -0.001905401 0.014273414 12 1 0.002097782 -0.008639891 -0.025248772 13 6 -0.001279676 -0.004592259 -0.001794093 14 6 0.000847077 0.002465251 -0.004199221 15 8 -0.001289604 -0.001972299 0.003938785 16 8 0.002077311 0.003258855 0.002243948 17 8 -0.001887773 -0.001130412 -0.006882981 18 6 -0.001932207 -0.024312165 -0.015523692 19 1 -0.006947188 0.003939789 -0.000055782 20 1 0.006041753 0.003600523 0.008244575 21 6 0.013481820 -0.007180476 -0.009985660 22 1 -0.005917402 0.005281871 0.000963785 23 1 0.002207977 -0.002084248 0.007826397 ------------------------------------------------------------------- Cartesian Forces: Max 0.025248772 RMS 0.008757099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016327421 RMS 0.003398094 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 --- -0.22593 0.00040 0.00366 0.00840 0.00879 Eigenvalues --- 0.00964 0.01092 0.01273 0.01490 0.01556 Eigenvalues --- 0.01644 0.02012 0.02205 0.02402 0.02452 Eigenvalues --- 0.03279 0.03679 0.03924 0.04520 0.04553 Eigenvalues --- 0.04710 0.04940 0.05227 0.05717 0.06454 Eigenvalues --- 0.06944 0.08268 0.08694 0.09115 0.09288 Eigenvalues --- 0.09601 0.10111 0.10607 0.11402 0.13800 Eigenvalues --- 0.16069 0.16629 0.17542 0.19052 0.19374 Eigenvalues --- 0.23859 0.25554 0.26803 0.29520 0.31396 Eigenvalues --- 0.34228 0.34774 0.35297 0.35600 0.36478 Eigenvalues --- 0.37203 0.38402 0.39382 0.39795 0.40653 Eigenvalues --- 0.41523 0.42434 0.45378 0.50239 0.53402 Eigenvalues --- 0.63519 0.95570 0.97677 Eigenvectors required to have negative eigenvalues: A22 A26 R5 D41 R1 1 0.35663 0.34153 -0.30179 0.27952 -0.26027 R13 R7 D51 R3 R9 1 -0.25939 0.24852 -0.23260 0.21565 0.19108 RFO step: Lambda0=2.269955076D-04 Lambda=-2.40499555D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.03737446 RMS(Int)= 0.00101858 Iteration 2 RMS(Cart)= 0.00134821 RMS(Int)= 0.00045771 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00045771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66333 -0.00606 0.00000 -0.01217 -0.01193 2.65139 R2 2.08970 0.00059 0.00000 -0.00212 -0.00212 2.08758 R3 3.86583 0.01633 0.00000 0.19440 0.19430 4.06013 R4 2.82043 0.00064 0.00000 -0.00087 -0.00104 2.81940 R5 2.67760 -0.00965 0.00000 -0.02956 -0.02970 2.64790 R6 2.08533 0.00024 0.00000 0.00035 0.00035 2.08568 R7 4.05918 0.01381 0.00000 0.15994 0.16004 4.21922 R8 2.81685 0.00077 0.00000 0.00189 0.00170 2.81855 R9 2.61267 0.00237 0.00000 0.00975 0.00984 2.62251 R10 2.07566 -0.00022 0.00000 0.00119 0.00119 2.07685 R11 2.07593 -0.00002 0.00000 0.00065 0.00065 2.07658 R12 2.05203 0.00233 0.00000 0.00023 0.00027 2.05230 R13 2.68465 -0.00307 0.00000 -0.00779 -0.00754 2.67711 R14 2.80573 0.00049 0.00000 0.00219 0.00213 2.80786 R15 2.04888 0.00319 0.00000 0.00148 0.00188 2.05076 R16 2.81450 -0.00145 0.00000 -0.00187 -0.00187 2.81263 R17 2.30779 -0.00272 0.00000 -0.00065 -0.00065 2.30714 R18 2.66775 -0.00226 0.00000 -0.00070 -0.00063 2.66711 R19 2.30829 -0.00288 0.00000 -0.00072 -0.00072 2.30757 R20 2.66682 -0.00203 0.00000 -0.00032 -0.00023 2.66659 R21 2.10012 0.00199 0.00000 0.00958 0.00958 2.10970 R22 2.13247 0.00244 0.00000 0.00124 0.00124 2.13371 R23 2.88870 -0.00385 0.00000 0.00459 0.00414 2.89283 R24 2.10566 0.00219 0.00000 0.00706 0.00706 2.11272 R25 2.13673 0.00201 0.00000 -0.00119 -0.00119 2.13554 A1 2.06307 0.00061 0.00000 0.00512 0.00488 2.06795 A2 1.48054 0.00507 0.00000 0.00560 0.00524 1.48578 A3 2.11725 -0.00530 0.00000 -0.01277 -0.01248 2.10477 A4 1.47733 -0.00240 0.00000 -0.02725 -0.02675 1.45058 A5 1.95686 0.00518 0.00000 0.02793 0.02734 1.98419 A6 2.25131 -0.00324 0.00000 -0.01313 -0.01334 2.23798 A7 2.04188 0.00219 0.00000 0.01904 0.01926 2.06114 A8 1.36134 0.00432 0.00000 0.01992 0.01954 1.38088 A9 2.10542 -0.00171 0.00000 -0.00299 -0.00255 2.10287 A10 1.51374 0.00049 0.00000 -0.00717 -0.00726 1.50649 A11 2.01867 -0.00092 0.00000 -0.00714 -0.00791 2.01076 A12 2.27379 -0.00283 0.00000 -0.02076 -0.02068 2.25312 A13 2.04629 0.00294 0.00000 0.00840 0.00784 2.05413 A14 2.11648 -0.00274 0.00000 -0.00440 -0.00452 2.11196 A15 2.11974 -0.00030 0.00000 -0.00547 -0.00559 2.11415 A16 2.04744 0.00037 0.00000 0.00404 0.00396 2.05141 A17 2.10984 -0.00073 0.00000 -0.00051 -0.00067 2.10917 A18 2.12446 0.00023 0.00000 -0.00507 -0.00525 2.11921 A19 2.23810 0.00057 0.00000 -0.00279 -0.00514 2.23296 A20 2.14995 -0.00154 0.00000 -0.01332 -0.01273 2.13722 A21 1.86482 0.00014 0.00000 0.00195 0.00202 1.86683 A22 1.28823 -0.00239 0.00000 -0.06386 -0.06324 1.22499 A23 2.28000 -0.00048 0.00000 -0.01001 -0.01194 2.26806 A24 1.85593 0.00100 0.00000 0.00434 0.00421 1.86015 A25 2.12351 -0.00118 0.00000 -0.00764 -0.00751 2.11600 A26 1.37999 -0.00431 0.00000 -0.08709 -0.08647 1.29352 A27 2.33494 0.00360 0.00000 0.01128 0.01135 2.34630 A28 1.90719 -0.00157 0.00000 -0.00414 -0.00429 1.90290 A29 2.04063 -0.00204 0.00000 -0.00708 -0.00701 2.03362 A30 2.33302 0.00347 0.00000 0.01104 0.01107 2.34409 A31 1.91003 -0.00130 0.00000 -0.00400 -0.00406 1.90597 A32 2.03949 -0.00219 0.00000 -0.00696 -0.00694 2.03256 A33 1.86841 0.00200 0.00000 0.00637 0.00634 1.87475 A34 2.00572 -0.00751 0.00000 -0.04676 -0.04696 1.95876 A35 1.81115 0.00539 0.00000 0.04382 0.04312 1.85427 A36 1.93155 0.00508 0.00000 0.01625 0.01598 1.94753 A37 1.86666 -0.00065 0.00000 -0.00511 -0.00422 1.86244 A38 1.97831 -0.00016 0.00000 -0.01675 -0.01722 1.96109 A39 1.85463 -0.00147 0.00000 0.01894 0.01751 1.87215 A40 2.00101 -0.00272 0.00000 -0.01072 -0.01077 1.99024 A41 1.96347 -0.00334 0.00000 -0.02750 -0.02829 1.93518 A42 1.82074 0.00627 0.00000 0.04367 0.04359 1.86433 A43 1.97733 0.00165 0.00000 -0.01280 -0.01372 1.96362 A44 1.84181 -0.00004 0.00000 0.01684 0.01636 1.85817 A45 1.83946 -0.00091 0.00000 0.00127 0.00185 1.84130 D1 3.07027 -0.00164 0.00000 -0.02781 -0.02790 3.04237 D2 -0.01452 0.00100 0.00000 0.00248 0.00256 -0.01196 D3 1.65498 -0.00159 0.00000 0.00126 0.00082 1.65580 D4 -1.42981 0.00105 0.00000 0.03155 0.03128 -1.39853 D5 -0.66960 0.00104 0.00000 0.01922 0.01897 -0.65063 D6 2.52880 0.00368 0.00000 0.04951 0.04943 2.57823 D7 -1.87934 0.00156 0.00000 0.00342 0.00412 -1.87522 D8 2.32654 0.00137 0.00000 -0.00514 -0.00425 2.32229 D9 0.33253 -0.00255 0.00000 -0.01533 -0.01442 0.31811 D10 -1.62527 0.00165 0.00000 0.03485 0.03450 -1.59077 D11 2.62608 0.00279 0.00000 0.03657 0.03706 2.66314 D12 0.64308 -0.00052 0.00000 -0.01504 -0.01494 0.62814 D13 0.95090 0.00302 0.00000 0.07318 0.07306 1.02396 D14 -1.08094 0.00415 0.00000 0.07489 0.07563 -1.00531 D15 -3.06394 0.00085 0.00000 0.02328 0.02362 -3.04031 D16 2.72245 0.00245 0.00000 0.05250 0.05209 2.77455 D17 0.69061 0.00359 0.00000 0.05421 0.05466 0.74527 D18 -1.29238 0.00029 0.00000 0.00261 0.00265 -1.28973 D19 -3.10165 0.00129 0.00000 0.03104 0.03126 -3.07039 D20 0.00084 -0.00188 0.00000 -0.01127 -0.01125 -0.01041 D21 -1.70543 0.00359 0.00000 0.02792 0.02810 -1.67733 D22 1.39706 0.00042 0.00000 -0.01439 -0.01441 1.38265 D23 0.56281 0.00243 0.00000 0.01456 0.01477 0.57758 D24 -2.61788 -0.00074 0.00000 -0.02775 -0.02775 -2.64563 D25 2.02159 -0.00200 0.00000 -0.01837 -0.01962 2.00197 D26 -2.19369 -0.00064 0.00000 -0.00024 -0.00128 -2.19497 D27 -0.07586 -0.00271 0.00000 -0.02632 -0.02750 -0.10336 D28 -0.53602 -0.00159 0.00000 -0.00890 -0.00920 -0.54522 D29 1.75690 -0.00504 0.00000 -0.06466 -0.06429 1.69261 D30 -2.54151 -0.00410 0.00000 -0.05118 -0.05135 -2.59287 D31 3.12188 -0.00134 0.00000 -0.03258 -0.03293 3.08895 D32 -0.86839 -0.00479 0.00000 -0.08834 -0.08802 -0.95641 D33 1.11639 -0.00386 0.00000 -0.07486 -0.07508 1.04130 D34 1.22091 0.00113 0.00000 0.00257 0.00202 1.22293 D35 -2.76936 -0.00232 0.00000 -0.05319 -0.05307 -2.82243 D36 -0.78459 -0.00138 0.00000 -0.03971 -0.04013 -0.82472 D37 0.03718 -0.00010 0.00000 -0.01242 -0.01256 0.02462 D38 3.12146 -0.00279 0.00000 -0.04282 -0.04304 3.07842 D39 -3.06523 0.00314 0.00000 0.02995 0.02999 -3.03525 D40 0.01904 0.00044 0.00000 -0.00045 -0.00050 0.01854 D41 -1.74960 -0.00467 0.00000 -0.07455 -0.07437 -1.82398 D42 1.68949 -0.00067 0.00000 -0.00664 -0.00689 1.68260 D43 0.00927 0.00007 0.00000 -0.00522 -0.00518 0.00409 D44 -2.89705 0.00344 0.00000 0.06021 0.06008 -2.83697 D45 2.89163 -0.00366 0.00000 -0.06643 -0.06629 2.82534 D46 -0.01469 -0.00029 0.00000 -0.00100 -0.00103 -0.01572 D47 -0.08800 -0.00333 0.00000 -0.07064 -0.07075 -0.15876 D48 3.02041 -0.00379 0.00000 -0.06852 -0.06861 2.95179 D49 -2.98663 -0.00021 0.00000 -0.01505 -0.01499 -3.00162 D50 0.12178 -0.00067 0.00000 -0.01293 -0.01285 0.10893 D51 1.70807 0.00229 0.00000 0.07281 0.07240 1.78047 D52 -1.69947 -0.00126 0.00000 0.00008 0.00011 -1.69936 D53 3.00377 0.00038 0.00000 0.01674 0.01659 3.02036 D54 -0.09694 0.00114 0.00000 0.01457 0.01454 -0.08241 D55 0.07155 0.00330 0.00000 0.07556 0.07585 0.14740 D56 -3.02916 0.00406 0.00000 0.07339 0.07380 -2.95536 D57 -0.18136 0.00118 0.00000 0.02149 0.02143 -0.15993 D58 2.93336 0.00093 0.00000 0.02359 0.02353 2.95689 D59 0.17229 -0.00132 0.00000 -0.02206 -0.02202 0.15027 D60 -2.93617 -0.00085 0.00000 -0.02429 -0.02412 -2.96029 D61 -0.04702 0.00020 0.00000 0.00643 0.00657 -0.04045 D62 -2.33324 0.00611 0.00000 0.06971 0.06955 -2.26369 D63 1.94618 0.00639 0.00000 0.06450 0.06456 2.01075 D64 2.23577 -0.00587 0.00000 -0.05882 -0.05857 2.17720 D65 -0.05045 0.00004 0.00000 0.00446 0.00441 -0.04604 D66 -2.05421 0.00032 0.00000 -0.00075 -0.00058 -2.05479 D67 -2.00229 -0.00769 0.00000 -0.06223 -0.06226 -2.06456 D68 1.99467 -0.00178 0.00000 0.00106 0.00072 1.99539 D69 -0.00909 -0.00150 0.00000 -0.00416 -0.00427 -0.01336 Item Value Threshold Converged? Maximum Force 0.016327 0.000015 NO RMS Force 0.003398 0.000010 NO Maximum Displacement 0.190153 0.000060 NO RMS Displacement 0.037444 0.000040 NO Predicted change in Energy=-1.286149D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.164965 5.755284 -2.182982 2 6 0 -4.403227 3.518123 -1.354682 3 6 0 -5.183197 4.497527 -1.983809 4 6 0 -4.548161 5.659885 -2.398014 5 1 0 -2.627462 6.629977 -2.590858 6 1 0 -4.886442 2.563374 -1.084308 7 1 0 -6.243288 4.317356 -2.210948 8 1 0 -5.087916 6.442229 -2.949505 9 6 0 -3.405422 3.048650 -3.172560 10 1 0 -4.414165 2.762794 -3.455726 11 6 0 -2.687566 4.207263 -3.558885 12 1 0 -2.986845 5.031594 -4.198107 13 6 0 -2.407530 2.065592 -2.677007 14 6 0 -1.252617 3.932032 -3.275252 15 8 0 -0.209025 4.522617 -3.506004 16 8 0 -2.455932 0.891396 -2.346120 17 8 0 -1.138156 2.680981 -2.632628 18 6 0 -2.548877 5.197523 -0.943917 19 1 0 -2.492430 5.952613 -0.123543 20 1 0 -1.485345 4.930167 -1.212821 21 6 0 -3.243647 3.907305 -0.501146 22 1 0 -3.532223 3.925543 0.578817 23 1 0 -2.477096 3.082276 -0.595002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.687799 0.000000 3 C 2.386396 1.401209 0.000000 4 C 1.403058 2.386775 1.387773 0.000000 5 H 1.104699 3.790133 3.383435 2.160405 0.000000 6 H 3.789308 1.103695 2.153627 3.380627 4.889779 7 H 3.397719 2.181236 1.099021 2.170446 4.308915 8 H 2.181098 3.400390 2.173364 1.098881 2.493533 9 C 2.891877 2.126194 2.583187 2.953697 3.710728 10 H 3.483587 2.232717 2.401509 3.087046 4.346885 11 C 2.125414 2.876963 2.965349 2.630503 2.609642 12 H 2.148530 3.518778 3.164223 2.464304 2.295046 13 C 3.798894 2.800213 3.754885 4.192742 4.570492 14 C 2.859087 3.712984 4.175772 3.823040 3.104433 15 O 3.465175 4.819599 5.201933 4.620512 3.335761 16 O 4.918002 3.416811 4.535794 5.207553 5.746358 17 O 3.709646 3.604808 4.481424 4.533988 4.220704 18 C 1.491960 2.535297 2.917364 2.515017 2.184150 19 H 2.175439 3.330705 3.580237 3.079763 2.562167 20 H 2.107879 3.244693 3.802067 3.364226 2.468354 21 C 2.499958 1.491514 2.511674 2.893338 3.487051 22 H 3.333221 2.159412 3.101602 3.591879 4.263730 23 H 3.184308 2.115906 3.354804 3.766196 4.073357 6 7 8 9 10 6 H 0.000000 7 H 2.487328 0.000000 8 H 4.308719 2.528920 0.000000 9 C 2.605707 3.253889 3.794326 0.000000 10 H 2.426198 2.704039 3.774711 1.086029 0.000000 11 C 3.696073 3.804237 3.335880 1.416668 2.253504 12 H 4.404125 3.881154 2.821949 2.271347 2.781335 13 C 2.988224 4.472214 5.139423 1.485855 2.262538 14 C 4.458491 5.117423 4.595293 2.329266 3.375660 15 O 5.619740 6.175082 5.272398 3.535636 4.558806 16 O 3.208592 5.108771 6.172775 2.497655 2.927120 17 O 4.057188 5.377538 5.463332 2.359492 3.378819 18 C 3.524580 4.003590 3.466755 3.212192 3.964390 19 H 4.259261 4.593503 3.868118 4.308487 4.997145 20 H 4.145562 4.899982 4.275619 3.326767 4.278565 21 C 2.201137 3.476983 3.977641 2.810678 3.377804 22 H 2.540747 3.909755 4.604665 3.854588 4.290378 23 H 2.512694 4.280294 4.863059 2.739841 3.469589 11 12 13 14 15 11 C 0.000000 12 H 1.085216 0.000000 13 C 2.332998 3.383270 0.000000 14 C 1.488381 2.251276 2.274932 0.000000 15 O 2.499082 2.907637 3.399652 1.221115 0.000000 16 O 3.538280 4.566504 1.220887 3.399517 4.424894 17 O 2.363928 3.375463 1.411376 1.411097 2.240020 18 C 2.799626 3.287719 3.582258 2.952436 3.534784 19 H 3.858225 4.206518 4.651485 3.943749 4.324335 20 H 2.733485 3.343161 3.346648 2.303054 2.655895 21 C 3.122333 3.872659 2.970752 3.414743 4.314709 22 H 4.232421 4.933537 3.914683 4.477778 5.299614 23 H 3.177184 4.128202 2.318023 3.066786 3.961397 16 17 18 19 20 16 O 0.000000 17 O 2.240811 0.000000 18 C 4.529629 3.342882 0.000000 19 H 5.527847 4.339716 1.116405 0.000000 20 H 4.305586 2.682392 1.129110 1.801705 0.000000 21 C 3.622171 3.237310 1.530822 2.211379 2.155076 22 H 4.349679 4.194505 2.214412 2.384007 2.899818 23 H 2.804785 2.470975 2.145033 2.908838 2.186314 21 22 23 21 C 0.000000 22 H 1.118002 0.000000 23 H 1.130080 1.789481 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451833 1.303950 0.029168 2 6 0 -1.285981 -1.371004 0.232586 3 6 0 -2.254764 -0.843933 -0.631731 4 6 0 -2.352075 0.537212 -0.725980 5 1 0 -1.451292 2.400369 -0.105829 6 1 0 -1.156109 -2.466650 0.261498 7 1 0 -2.861499 -1.501186 -1.270274 8 1 0 -3.049219 1.015837 -1.427726 9 6 0 0.293371 -0.737873 -1.042360 10 1 0 -0.194915 -1.437588 -1.714248 11 6 0 0.250992 0.677715 -1.077901 12 1 0 -0.266263 1.342418 -1.762235 13 6 0 1.466769 -1.115718 -0.212821 14 6 0 1.389962 1.157635 -0.248623 15 8 0 1.880261 2.253482 -0.025356 16 8 0 2.030942 -2.168353 0.040623 17 8 0 2.024513 0.050477 0.353654 18 6 0 -1.044396 0.868246 1.396684 19 1 0 -1.706907 1.291074 2.189563 20 1 0 -0.014672 1.297343 1.571141 21 6 0 -0.923652 -0.654962 1.489811 22 1 0 -1.480973 -1.075870 2.362829 23 1 0 0.165751 -0.878220 1.690906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2298111 0.8742170 0.6707196 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9990865513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.006086 -0.004002 0.006048 Ang= -1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.372424787552E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003187527 0.014000003 0.013168716 2 6 -0.005045088 0.004312235 0.009448080 3 6 -0.003048266 0.006129440 0.007858333 4 6 -0.000071571 0.002347565 0.005435351 5 1 0.001405583 -0.002013939 -0.003579492 6 1 0.003052148 -0.002529271 -0.002280045 7 1 0.000530086 -0.001203006 -0.001742591 8 1 0.000748284 -0.001547910 -0.002769909 9 6 -0.000135915 0.007276594 0.008283511 10 1 0.001041293 -0.007224871 -0.014752347 11 6 -0.000460954 0.002268923 0.011924644 12 1 0.000706819 -0.006928883 -0.018381924 13 6 0.000227762 -0.002967284 -0.003070121 14 6 0.001230632 -0.000493476 -0.004196393 15 8 -0.001041927 -0.000638669 0.002853196 16 8 0.000717922 0.002328387 0.001933724 17 8 -0.000190778 -0.001538144 -0.005515946 18 6 -0.001192497 -0.017627134 -0.008996527 19 1 -0.005010805 0.001643343 -0.000119223 20 1 0.002338013 0.003276491 0.006265745 21 6 0.011284813 -0.002574075 -0.007391066 22 1 -0.003778574 0.004577756 -0.000056328 23 1 -0.000119452 -0.000874076 0.005680613 ------------------------------------------------------------------- Cartesian Forces: Max 0.018381924 RMS 0.005972409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012170435 RMS 0.002283958 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 --- -0.22322 0.00040 0.00368 0.00734 0.00893 Eigenvalues --- 0.01018 0.01093 0.01268 0.01449 0.01543 Eigenvalues --- 0.01668 0.01987 0.02167 0.02287 0.02462 Eigenvalues --- 0.03377 0.03799 0.04014 0.04508 0.04524 Eigenvalues --- 0.04613 0.04921 0.05169 0.05614 0.06341 Eigenvalues --- 0.07066 0.08259 0.08640 0.09056 0.09228 Eigenvalues --- 0.09319 0.09910 0.10525 0.11359 0.13688 Eigenvalues --- 0.16059 0.16521 0.17611 0.19016 0.19349 Eigenvalues --- 0.23788 0.25554 0.26819 0.29485 0.31366 Eigenvalues --- 0.34164 0.34759 0.35291 0.35570 0.36458 Eigenvalues --- 0.37095 0.38343 0.39375 0.39796 0.40615 Eigenvalues --- 0.41473 0.42480 0.45350 0.50202 0.53255 Eigenvalues --- 0.63458 0.95569 0.97674 Eigenvectors required to have negative eigenvalues: A22 A26 R5 D41 R13 1 0.34433 0.32779 -0.30373 0.28061 -0.26393 R1 R7 D51 R3 R9 1 -0.26023 0.25580 -0.23174 0.22527 0.19212 RFO step: Lambda0=1.122143090D-04 Lambda=-1.65983481D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.771 Iteration 1 RMS(Cart)= 0.04882928 RMS(Int)= 0.00167076 Iteration 2 RMS(Cart)= 0.00219302 RMS(Int)= 0.00068740 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00068739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65139 -0.00111 0.00000 -0.00517 -0.00532 2.64608 R2 2.08758 0.00041 0.00000 -0.00309 -0.00309 2.08449 R3 4.06013 0.01217 0.00000 0.20702 0.20714 4.26727 R4 2.81940 0.00121 0.00000 0.00279 0.00303 2.82242 R5 2.64790 0.00214 0.00000 0.02827 0.02768 2.67558 R6 2.08568 0.00029 0.00000 -0.00212 -0.00212 2.08356 R7 4.21922 0.01026 0.00000 0.13916 0.13903 4.35825 R8 2.81855 0.00075 0.00000 -0.00248 -0.00249 2.81607 R9 2.62251 0.00003 0.00000 -0.00012 -0.00091 2.62160 R10 2.07685 0.00005 0.00000 -0.00054 -0.00054 2.07630 R11 2.07658 -0.00008 0.00000 0.00058 0.00058 2.07716 R12 2.05230 0.00212 0.00000 0.00747 0.00776 2.06006 R13 2.67711 -0.00141 0.00000 -0.00847 -0.00711 2.67000 R14 2.80786 0.00042 0.00000 0.00354 0.00364 2.81150 R15 2.05076 0.00267 0.00000 0.00266 0.00299 2.05375 R16 2.81263 -0.00009 0.00000 0.00239 0.00279 2.81542 R17 2.30714 -0.00174 0.00000 -0.00061 -0.00061 2.30653 R18 2.66711 -0.00117 0.00000 -0.00410 -0.00489 2.66222 R19 2.30757 -0.00174 0.00000 -0.00137 -0.00137 2.30620 R20 2.66659 -0.00123 0.00000 -0.00378 -0.00438 2.66221 R21 2.10970 0.00077 0.00000 0.01064 0.01064 2.12034 R22 2.13371 -0.00007 0.00000 -0.00271 -0.00271 2.13100 R23 2.89283 -0.00501 0.00000 -0.04530 -0.04500 2.84783 R24 2.11272 0.00100 0.00000 0.00912 0.00912 2.12184 R25 2.13554 0.00009 0.00000 -0.00089 -0.00089 2.13465 A1 2.06795 0.00031 0.00000 0.01146 0.01062 2.07857 A2 1.48578 0.00213 0.00000 0.00076 0.00055 1.48633 A3 2.10477 -0.00289 0.00000 -0.01712 -0.01676 2.08801 A4 1.45058 -0.00141 0.00000 -0.02373 -0.02335 1.42723 A5 1.98419 0.00281 0.00000 0.02638 0.02613 2.01033 A6 2.23798 -0.00096 0.00000 -0.01140 -0.01193 2.22605 A7 2.06114 0.00162 0.00000 0.01571 0.01542 2.07656 A8 1.38088 0.00214 0.00000 0.02475 0.02429 1.40517 A9 2.10287 -0.00164 0.00000 -0.01295 -0.01245 2.09041 A10 1.50649 -0.00032 0.00000 -0.03069 -0.03061 1.47588 A11 2.01076 -0.00022 0.00000 0.00822 0.00785 2.01862 A12 2.25312 -0.00064 0.00000 -0.01020 -0.01018 2.24294 A13 2.05413 0.00055 0.00000 -0.00095 -0.00134 2.05279 A14 2.11196 -0.00071 0.00000 -0.00510 -0.00529 2.10667 A15 2.11415 0.00001 0.00000 0.00299 0.00275 2.11690 A16 2.05141 0.00029 0.00000 0.00467 0.00478 2.05619 A17 2.10917 -0.00032 0.00000 -0.00160 -0.00196 2.10721 A18 2.11921 -0.00009 0.00000 -0.00592 -0.00628 2.11293 A19 2.23296 0.00079 0.00000 0.00700 0.00538 2.23834 A20 2.13722 -0.00162 0.00000 -0.03353 -0.03607 2.10115 A21 1.86683 -0.00003 0.00000 -0.00143 -0.00171 1.86512 A22 1.22499 0.00128 0.00000 -0.03238 -0.03193 1.19307 A23 2.26806 0.00061 0.00000 0.00069 -0.00209 2.26597 A24 1.86015 0.00026 0.00000 0.00382 0.00275 1.86289 A25 2.11600 -0.00172 0.00000 -0.03747 -0.04082 2.07518 A26 1.29352 -0.00013 0.00000 -0.06457 -0.06404 1.22948 A27 2.34630 0.00149 0.00000 0.00426 0.00415 2.35045 A28 1.90290 -0.00042 0.00000 0.00279 0.00298 1.90588 A29 2.03362 -0.00108 0.00000 -0.00719 -0.00728 2.02635 A30 2.34409 0.00156 0.00000 0.00546 0.00513 2.34922 A31 1.90597 -0.00037 0.00000 -0.00082 -0.00018 1.90579 A32 2.03256 -0.00121 0.00000 -0.00474 -0.00505 2.02751 A33 1.87475 0.00078 0.00000 0.00367 0.00307 1.87782 A34 1.95876 -0.00481 0.00000 -0.05819 -0.05817 1.90059 A35 1.85427 0.00347 0.00000 0.04290 0.04179 1.89606 A36 1.94753 0.00366 0.00000 0.02888 0.02855 1.97607 A37 1.86244 -0.00027 0.00000 -0.00286 -0.00185 1.86060 A38 1.96109 -0.00028 0.00000 -0.02066 -0.02090 1.94019 A39 1.87215 -0.00160 0.00000 0.01610 0.01412 1.88626 A40 1.99024 -0.00110 0.00000 -0.00408 -0.00446 1.98578 A41 1.93518 -0.00221 0.00000 -0.03657 -0.03726 1.89792 A42 1.86433 0.00351 0.00000 0.03063 0.03026 1.89459 A43 1.96362 0.00039 0.00000 -0.01809 -0.01908 1.94453 A44 1.85817 0.00012 0.00000 0.03005 0.02958 1.88775 A45 1.84130 -0.00031 0.00000 0.00558 0.00625 1.84755 D1 3.04237 -0.00083 0.00000 -0.03106 -0.03109 3.01127 D2 -0.01196 0.00076 0.00000 0.00577 0.00587 -0.00609 D3 1.65580 -0.00035 0.00000 -0.00198 -0.00229 1.65351 D4 -1.39853 0.00124 0.00000 0.03486 0.03468 -1.36385 D5 -0.65063 0.00051 0.00000 0.01875 0.01863 -0.63200 D6 2.57823 0.00210 0.00000 0.05558 0.05560 2.63383 D7 -1.87522 0.00001 0.00000 -0.00085 -0.00181 -1.87703 D8 2.32229 -0.00014 0.00000 -0.01636 -0.01664 2.30565 D9 0.31811 -0.00241 0.00000 -0.02858 -0.02902 0.28909 D10 -1.59077 0.00165 0.00000 0.04030 0.04016 -1.55061 D11 2.66314 0.00243 0.00000 0.04866 0.04950 2.71265 D12 0.62814 0.00038 0.00000 -0.01097 -0.01101 0.61713 D13 1.02396 0.00229 0.00000 0.08430 0.08411 1.10808 D14 -1.00531 0.00307 0.00000 0.09265 0.09345 -0.91186 D15 -3.04031 0.00102 0.00000 0.03302 0.03294 -3.00738 D16 2.77455 0.00222 0.00000 0.06752 0.06701 2.84156 D17 0.74527 0.00300 0.00000 0.07587 0.07635 0.82163 D18 -1.28973 0.00095 0.00000 0.01624 0.01584 -1.27389 D19 -3.07039 0.00106 0.00000 0.04064 0.04085 -3.02954 D20 -0.01041 -0.00094 0.00000 -0.00138 -0.00128 -0.01168 D21 -1.67733 0.00145 0.00000 0.01443 0.01476 -1.66256 D22 1.38265 -0.00054 0.00000 -0.02760 -0.02736 1.35529 D23 0.57758 0.00161 0.00000 0.01427 0.01437 0.59195 D24 -2.64563 -0.00039 0.00000 -0.02775 -0.02776 -2.67338 D25 2.00197 -0.00157 0.00000 -0.03481 -0.03413 1.96785 D26 -2.19497 -0.00020 0.00000 -0.01518 -0.01517 -2.21014 D27 -0.10336 -0.00103 0.00000 -0.03571 -0.03520 -0.13856 D28 -0.54522 -0.00119 0.00000 -0.01319 -0.01328 -0.55849 D29 1.69261 -0.00349 0.00000 -0.07328 -0.07283 1.61978 D30 -2.59287 -0.00302 0.00000 -0.06812 -0.06825 -2.66111 D31 3.08895 -0.00118 0.00000 -0.04113 -0.04125 3.04770 D32 -0.95641 -0.00348 0.00000 -0.10122 -0.10080 -1.05721 D33 1.04130 -0.00301 0.00000 -0.09606 -0.09622 0.94508 D34 1.22293 -0.00002 0.00000 0.00383 0.00348 1.22641 D35 -2.82243 -0.00232 0.00000 -0.05626 -0.05607 -2.87850 D36 -0.82472 -0.00185 0.00000 -0.05110 -0.05149 -0.87621 D37 0.02462 -0.00025 0.00000 -0.01052 -0.01066 0.01396 D38 3.07842 -0.00186 0.00000 -0.04735 -0.04752 3.03090 D39 -3.03525 0.00178 0.00000 0.03196 0.03213 -3.00312 D40 0.01854 0.00017 0.00000 -0.00487 -0.00473 0.01381 D41 -1.82398 -0.00013 0.00000 -0.04120 -0.04116 -1.86514 D42 1.68260 0.00319 0.00000 0.06685 0.06634 1.74895 D43 0.00409 -0.00026 0.00000 -0.02035 -0.02034 -0.01625 D44 -2.83697 0.00325 0.00000 0.10991 0.11158 -2.72539 D45 2.82534 -0.00348 0.00000 -0.12109 -0.12270 2.70264 D46 -0.01572 0.00003 0.00000 0.00917 0.00922 -0.00650 D47 -0.15876 -0.00281 0.00000 -0.11371 -0.11288 -0.27163 D48 2.95179 -0.00328 0.00000 -0.11973 -0.11871 2.83308 D49 -3.00162 -0.00033 0.00000 -0.02845 -0.02886 -3.03047 D50 0.10893 -0.00080 0.00000 -0.03447 -0.03469 0.07424 D51 1.78047 -0.00075 0.00000 0.05823 0.05824 1.83871 D52 -1.69936 -0.00434 0.00000 -0.08123 -0.07975 -1.77911 D53 3.02036 0.00022 0.00000 0.01533 0.01584 3.03620 D54 -0.08241 0.00075 0.00000 0.01911 0.01921 -0.06320 D55 0.14740 0.00291 0.00000 0.12462 0.12365 0.27105 D56 -2.95536 0.00344 0.00000 0.12840 0.12702 -2.82834 D57 -0.15993 0.00120 0.00000 0.04599 0.04636 -0.11357 D58 2.95689 0.00087 0.00000 0.04138 0.04193 2.99882 D59 0.15027 -0.00117 0.00000 -0.04057 -0.04081 0.10946 D60 -2.96029 -0.00081 0.00000 -0.03778 -0.03837 -2.99866 D61 -0.04045 0.00028 0.00000 0.01100 0.01118 -0.02927 D62 -2.26369 0.00397 0.00000 0.08136 0.08133 -2.18236 D63 2.01075 0.00407 0.00000 0.06617 0.06644 2.07719 D64 2.17720 -0.00344 0.00000 -0.06064 -0.06048 2.11671 D65 -0.04604 0.00024 0.00000 0.00972 0.00966 -0.03638 D66 -2.05479 0.00034 0.00000 -0.00547 -0.00522 -2.06001 D67 -2.06456 -0.00491 0.00000 -0.06567 -0.06581 -2.13037 D68 1.99539 -0.00123 0.00000 0.00469 0.00434 1.99973 D69 -0.01336 -0.00113 0.00000 -0.01049 -0.01055 -0.02391 Item Value Threshold Converged? Maximum Force 0.012170 0.000015 NO RMS Force 0.002284 0.000010 NO Maximum Displacement 0.229220 0.000060 NO RMS Displacement 0.050209 0.000040 NO Predicted change in Energy=-1.034126D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.158673 5.765098 -2.154014 2 6 0 -4.409811 3.525219 -1.322490 3 6 0 -5.188787 4.525811 -1.952299 4 6 0 -4.539576 5.678743 -2.369259 5 1 0 -2.600527 6.612911 -2.585800 6 1 0 -4.878870 2.557630 -1.078720 7 1 0 -6.241703 4.340425 -2.205701 8 1 0 -5.065877 6.445739 -2.954869 9 6 0 -3.397314 3.049906 -3.166880 10 1 0 -4.387036 2.720607 -3.483748 11 6 0 -2.691371 4.207137 -3.565328 12 1 0 -2.974024 4.988146 -4.266232 13 6 0 -2.382844 2.059097 -2.716720 14 6 0 -1.244969 3.923234 -3.348551 15 8 0 -0.208225 4.515446 -3.601136 16 8 0 -2.420395 0.888932 -2.371638 17 8 0 -1.106210 2.653656 -2.753926 18 6 0 -2.566511 5.179912 -0.914003 19 1 0 -2.577987 5.956598 -0.104317 20 1 0 -1.483301 4.936780 -1.111988 21 6 0 -3.254937 3.916472 -0.465824 22 1 0 -3.605364 3.995801 0.597969 23 1 0 -2.497222 3.078801 -0.479533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.697005 0.000000 3 C 2.387024 1.415856 0.000000 4 C 1.400243 2.397964 1.387293 0.000000 5 H 1.103066 3.795168 3.384731 2.163209 0.000000 6 H 3.795153 1.102574 2.175529 3.394401 4.889524 7 H 3.396681 2.190993 1.098732 2.171424 4.308925 8 H 2.177629 3.409475 2.169418 1.099188 2.498422 9 C 2.907768 2.157046 2.619710 2.975189 3.696962 10 H 3.542032 2.306286 2.499381 3.164795 4.375838 11 C 2.153467 2.906608 2.990068 2.648031 2.599130 12 H 2.258144 3.587096 3.236235 2.554679 2.367111 13 C 3.827923 2.863911 3.813441 4.227773 4.560894 14 C 2.912327 3.778832 4.226858 3.859439 3.107039 15 O 3.515812 4.881199 5.246406 4.650955 3.339667 16 O 4.936538 3.465328 4.589851 5.237674 5.730816 17 O 3.775390 3.704377 4.562347 4.592072 4.235204 18 C 1.493561 2.510503 2.895210 2.501917 2.202169 19 H 2.138955 3.278891 3.504064 3.009152 2.566908 20 H 2.139813 3.255960 3.821734 3.387043 2.495943 21 C 2.505328 1.490198 2.514096 2.894644 3.491896 22 H 3.302023 2.134653 3.048279 3.536875 4.242092 23 H 3.233820 2.137256 3.392256 3.808146 4.115454 6 7 8 9 10 6 H 0.000000 7 H 2.511127 0.000000 8 H 4.321146 2.525107 0.000000 9 C 2.607251 3.268005 3.789556 0.000000 10 H 2.460207 2.774348 3.823238 1.090134 0.000000 11 C 3.699898 3.804105 3.319982 1.412904 2.256481 12 H 4.438027 3.917022 2.867072 2.268154 2.783993 13 C 3.026834 4.511806 5.147622 1.487782 2.245598 14 C 4.496916 5.142715 4.595363 2.329870 3.367072 15 O 5.657788 6.195219 5.266923 3.536478 4.549471 16 O 3.240415 5.151964 6.181977 2.501317 2.908521 17 O 4.128983 5.433142 5.486277 2.361504 3.361687 18 C 3.500072 3.985005 3.466163 3.209768 3.995758 19 H 4.218592 4.522239 3.815036 4.301099 5.016458 20 H 4.146246 4.918764 4.302095 3.383241 4.355267 21 C 2.204372 3.482482 3.983973 2.840231 3.437966 22 H 2.549792 3.863885 4.556089 3.887427 4.347130 23 H 2.510557 4.311901 4.905257 2.834225 3.567212 11 12 13 14 15 11 C 0.000000 12 H 1.086800 0.000000 13 C 2.330107 3.365978 0.000000 14 C 1.489857 2.228409 2.273539 0.000000 15 O 2.502469 2.883650 3.397766 1.220390 0.000000 16 O 3.536779 4.549675 1.220564 3.397495 4.422326 17 O 2.363135 3.350468 1.408787 1.408780 2.233922 18 C 2.826907 3.382348 3.608740 3.041831 3.636442 19 H 3.879700 4.291420 4.696089 4.054204 4.463232 20 H 2.830316 3.489147 3.415466 2.467042 2.828286 21 C 3.163703 3.958598 3.045804 3.514276 4.412642 22 H 4.267679 5.004377 4.028962 4.599104 5.426147 23 H 3.291347 4.267555 2.461277 3.242294 4.128906 16 17 18 19 20 16 O 0.000000 17 O 2.233266 0.000000 18 C 4.534154 3.449603 0.000000 19 H 5.553991 4.482855 1.122037 0.000000 20 H 4.341651 2.837396 1.127677 1.803821 0.000000 21 C 3.673498 3.383363 1.507009 2.179693 2.144120 22 H 4.458178 4.391164 2.183437 2.322377 2.883149 23 H 2.895080 2.699727 2.146679 2.903279 2.209100 21 22 23 21 C 0.000000 22 H 1.122830 0.000000 23 H 1.129607 1.797186 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447631 1.327839 0.055349 2 6 0 -1.348323 -1.364206 0.185217 3 6 0 -2.287496 -0.776343 -0.696270 4 6 0 -2.338591 0.608932 -0.750905 5 1 0 -1.382639 2.422791 -0.061308 6 1 0 -1.213083 -2.458342 0.169436 7 1 0 -2.866322 -1.396696 -1.394364 8 1 0 -2.970950 1.124525 -1.487451 9 6 0 0.309769 -0.717040 -1.033289 10 1 0 -0.116758 -1.404130 -1.764299 11 6 0 0.291503 0.695689 -1.046113 12 1 0 -0.130067 1.379799 -1.777828 13 6 0 1.478401 -1.126091 -0.208383 14 6 0 1.446040 1.147188 -0.219756 15 8 0 1.950260 2.230375 0.028882 16 8 0 2.014182 -2.191429 0.051947 17 8 0 2.083380 0.022165 0.339511 18 6 0 -1.098613 0.811489 1.412661 19 1 0 -1.839333 1.210769 2.154871 20 1 0 -0.091883 1.225145 1.707681 21 6 0 -1.022681 -0.692319 1.474874 22 1 0 -1.693639 -1.103886 2.275607 23 1 0 0.027834 -0.979693 1.774621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2293059 0.8483385 0.6565917 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6984891649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 -0.011473 0.010288 0.008407 Ang= -2.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.452543870217E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000691179 0.005451934 0.007550500 2 6 -0.011990691 0.013399358 -0.003828606 3 6 0.007139869 -0.012232511 0.012272766 4 6 0.001811855 0.002284582 0.001222904 5 1 0.001501797 -0.001765967 -0.001698871 6 1 0.001917887 -0.001044377 -0.002274644 7 1 0.000630655 -0.000739879 -0.000529821 8 1 0.000347887 -0.000746248 -0.001475793 9 6 -0.002365306 0.003188817 0.006113375 10 1 0.001315930 -0.001992003 -0.008339370 11 6 0.000989394 0.003110037 0.006690653 12 1 -0.002762401 -0.003928853 -0.010153708 13 6 -0.000180243 -0.001227526 0.000264017 14 6 -0.000089218 0.000468632 0.000396442 15 8 -0.000231667 0.000878498 0.001931306 16 8 -0.000471809 0.000939186 0.001857005 17 8 0.000338706 -0.000967265 -0.002489953 18 6 0.006990046 0.002579882 -0.009136989 19 1 -0.001934522 0.000663149 0.000316832 20 1 0.000901800 0.002824300 0.001033711 21 6 -0.000187355 -0.012788603 -0.001545847 22 1 -0.001487986 0.002315721 -0.000019282 23 1 -0.001493447 -0.000670864 0.001843373 ------------------------------------------------------------------- Cartesian Forces: Max 0.013399358 RMS 0.004615333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016151339 RMS 0.002480836 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 --- -0.22153 0.00012 0.00109 0.00376 0.00896 Eigenvalues --- 0.00934 0.01062 0.01271 0.01288 0.01537 Eigenvalues --- 0.01646 0.02020 0.02134 0.02396 0.02474 Eigenvalues --- 0.03355 0.03853 0.03930 0.04495 0.04515 Eigenvalues --- 0.04779 0.04890 0.05132 0.05604 0.06370 Eigenvalues --- 0.07229 0.08345 0.08564 0.08880 0.09041 Eigenvalues --- 0.09177 0.09947 0.10576 0.11316 0.13539 Eigenvalues --- 0.16041 0.16540 0.18006 0.18933 0.20024 Eigenvalues --- 0.23650 0.25736 0.27121 0.29552 0.31308 Eigenvalues --- 0.34102 0.34766 0.35286 0.35537 0.36448 Eigenvalues --- 0.36999 0.38300 0.39373 0.39791 0.40576 Eigenvalues --- 0.41430 0.42562 0.45323 0.50265 0.53130 Eigenvalues --- 0.63390 0.95567 0.97672 Eigenvectors required to have negative eigenvalues: A22 A26 R5 D41 R13 1 0.33638 0.32249 -0.30197 0.28716 -0.26851 R1 R7 D51 R3 R9 1 -0.25861 0.25124 -0.23736 0.21939 0.19273 RFO step: Lambda0=1.466955404D-05 Lambda=-1.59952599D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.05757376 RMS(Int)= 0.00201540 Iteration 2 RMS(Cart)= 0.00351857 RMS(Int)= 0.00100145 Iteration 3 RMS(Cart)= 0.00001789 RMS(Int)= 0.00100143 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00100143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64608 -0.00167 0.00000 -0.01024 -0.00958 2.63650 R2 2.08449 0.00007 0.00000 0.00012 0.00012 2.08461 R3 4.26727 0.00222 0.00000 0.15774 0.15756 4.42483 R4 2.82242 -0.00348 0.00000 -0.00921 -0.00943 2.81299 R5 2.67558 -0.01615 0.00000 -0.07229 -0.07194 2.60364 R6 2.08356 -0.00040 0.00000 0.00144 0.00144 2.08500 R7 4.35825 0.00085 0.00000 0.13979 0.13997 4.49822 R8 2.81607 -0.00066 0.00000 0.00359 0.00327 2.81933 R9 2.62160 0.00325 0.00000 0.02131 0.02238 2.64399 R10 2.07630 -0.00036 0.00000 0.00193 0.00193 2.07823 R11 2.07716 0.00010 0.00000 0.00015 0.00015 2.07732 R12 2.06006 0.00138 0.00000 0.00030 -0.00001 2.06005 R13 2.67000 0.00044 0.00000 -0.00911 -0.00997 2.66003 R14 2.81150 0.00007 0.00000 -0.00161 -0.00178 2.80972 R15 2.05375 0.00290 0.00000 0.00908 0.00895 2.06271 R16 2.81542 -0.00031 0.00000 -0.00362 -0.00374 2.81168 R17 2.30653 -0.00036 0.00000 -0.00015 -0.00015 2.30638 R18 2.66222 0.00068 0.00000 0.00315 0.00353 2.66576 R19 2.30620 -0.00017 0.00000 0.00042 0.00042 2.30663 R20 2.66221 0.00073 0.00000 0.00174 0.00214 2.66435 R21 2.12034 0.00071 0.00000 0.00352 0.00352 2.12386 R22 2.13100 0.00008 0.00000 -0.00604 -0.00604 2.12496 R23 2.84783 0.00946 0.00000 0.07632 0.07561 2.92345 R24 2.12184 0.00061 0.00000 0.00132 0.00132 2.12316 R25 2.13465 -0.00053 0.00000 -0.01086 -0.01086 2.12378 A1 2.07857 0.00111 0.00000 0.00848 0.00849 2.08706 A2 1.48633 0.00122 0.00000 -0.02212 -0.02260 1.46373 A3 2.08801 -0.00073 0.00000 0.00760 0.00762 2.09563 A4 1.42723 -0.00011 0.00000 -0.00850 -0.00750 1.41973 A5 2.01033 0.00034 0.00000 0.00691 0.00570 2.01603 A6 2.22605 -0.00213 0.00000 -0.01291 -0.01327 2.21278 A7 2.07656 -0.00044 0.00000 0.02073 0.02120 2.09776 A8 1.40517 0.00222 0.00000 0.01272 0.01253 1.41771 A9 2.09041 0.00098 0.00000 0.00816 0.00816 2.09858 A10 1.47588 -0.00007 0.00000 -0.01507 -0.01501 1.46086 A11 2.01862 -0.00015 0.00000 -0.00666 -0.00837 2.01024 A12 2.24294 -0.00326 0.00000 -0.03650 -0.03664 2.20630 A13 2.05279 0.00254 0.00000 0.01253 0.01205 2.06484 A14 2.10667 -0.00181 0.00000 0.00129 0.00125 2.10792 A15 2.11690 -0.00088 0.00000 -0.01758 -0.01761 2.09929 A16 2.05619 0.00025 0.00000 0.00363 0.00347 2.05966 A17 2.10721 -0.00021 0.00000 0.00034 0.00018 2.10739 A18 2.11293 -0.00018 0.00000 -0.00770 -0.00791 2.10502 A19 2.23834 -0.00275 0.00000 -0.04827 -0.05068 2.18766 A20 2.10115 0.00190 0.00000 0.02459 0.02611 2.12726 A21 1.86512 0.00036 0.00000 0.00590 0.00624 1.87136 A22 1.19307 -0.00751 0.00000 -0.07053 -0.07226 1.12081 A23 2.26597 -0.00436 0.00000 -0.06944 -0.07123 2.19474 A24 1.86289 0.00021 0.00000 0.00230 0.00239 1.86529 A25 2.07518 0.00368 0.00000 0.04458 0.04517 2.12036 A26 1.22948 -0.00790 0.00000 -0.09302 -0.09609 1.13340 A27 2.35045 0.00010 0.00000 0.00313 0.00343 2.35387 A28 1.90588 -0.00063 0.00000 -0.00530 -0.00603 1.89985 A29 2.02635 0.00055 0.00000 0.00272 0.00301 2.02935 A30 2.34922 0.00019 0.00000 0.00238 0.00265 2.35187 A31 1.90579 -0.00038 0.00000 -0.00187 -0.00250 1.90329 A32 2.02751 0.00019 0.00000 -0.00002 0.00024 2.02775 A33 1.87782 0.00049 0.00000 0.00477 0.00451 1.88233 A34 1.90059 -0.00011 0.00000 -0.00343 -0.00440 1.89620 A35 1.89606 0.00043 0.00000 0.01969 0.01949 1.91555 A36 1.97607 -0.00184 0.00000 -0.01633 -0.01622 1.95985 A37 1.86060 -0.00057 0.00000 0.00012 0.00053 1.86113 A38 1.94019 -0.00021 0.00000 -0.03038 -0.03035 1.90984 A39 1.88626 0.00242 0.00000 0.03275 0.03224 1.91850 A40 1.98578 -0.00059 0.00000 -0.00422 -0.00412 1.98166 A41 1.89792 -0.00058 0.00000 -0.00923 -0.00993 1.88800 A42 1.89459 0.00045 0.00000 0.02476 0.02448 1.91907 A43 1.94453 -0.00058 0.00000 -0.03293 -0.03293 1.91160 A44 1.88775 0.00135 0.00000 0.01525 0.01460 1.90235 A45 1.84755 0.00003 0.00000 0.00919 0.00949 1.85704 D1 3.01127 -0.00129 0.00000 -0.03985 -0.04021 2.97107 D2 -0.00609 -0.00002 0.00000 -0.00571 -0.00574 -0.01182 D3 1.65351 -0.00166 0.00000 -0.01522 -0.01598 1.63753 D4 -1.36385 -0.00039 0.00000 0.01892 0.01849 -1.34536 D5 -0.63200 0.00038 0.00000 0.01257 0.01244 -0.61955 D6 2.63383 0.00165 0.00000 0.04671 0.04692 2.68074 D7 -1.87703 0.00101 0.00000 -0.03783 -0.03545 -1.91248 D8 2.30565 0.00012 0.00000 -0.05290 -0.05090 2.25475 D9 0.28909 0.00021 0.00000 -0.05240 -0.04976 0.23934 D10 -1.55061 -0.00020 0.00000 0.03166 0.03142 -1.51918 D11 2.71265 0.00030 0.00000 0.02268 0.02254 2.73518 D12 0.61713 -0.00187 0.00000 -0.02182 -0.02139 0.59574 D13 1.10808 0.00163 0.00000 0.08254 0.08277 1.19084 D14 -0.91186 0.00214 0.00000 0.07356 0.07388 -0.83797 D15 -3.00738 -0.00003 0.00000 0.02906 0.02996 -2.97742 D16 2.84156 0.00049 0.00000 0.06879 0.06920 2.91076 D17 0.82163 0.00099 0.00000 0.05981 0.06032 0.88194 D18 -1.27389 -0.00117 0.00000 0.01531 0.01639 -1.25750 D19 -3.02954 0.00101 0.00000 0.04977 0.05036 -2.97918 D20 -0.01168 -0.00035 0.00000 0.01460 0.01477 0.00309 D21 -1.66256 0.00238 0.00000 0.03373 0.03420 -1.62836 D22 1.35529 0.00103 0.00000 -0.00143 -0.00138 1.35391 D23 0.59195 0.00012 0.00000 0.00040 0.00058 0.59253 D24 -2.67338 -0.00123 0.00000 -0.03477 -0.03500 -2.70839 D25 1.96785 0.00090 0.00000 0.00868 0.00596 1.97381 D26 -2.21014 -0.00001 0.00000 0.03125 0.02895 -2.18118 D27 -0.13856 -0.00132 0.00000 -0.00236 -0.00456 -0.14312 D28 -0.55849 0.00007 0.00000 0.00145 0.00109 -0.55740 D29 1.61978 -0.00156 0.00000 -0.05180 -0.05161 1.56817 D30 -2.66111 -0.00159 0.00000 -0.03274 -0.03268 -2.69380 D31 3.04770 -0.00070 0.00000 -0.05345 -0.05391 2.99379 D32 -1.05721 -0.00232 0.00000 -0.10670 -0.10661 -1.16382 D33 0.94508 -0.00235 0.00000 -0.08763 -0.08768 0.85740 D34 1.22641 0.00182 0.00000 0.00033 -0.00080 1.22562 D35 -2.87850 0.00019 0.00000 -0.05292 -0.05350 -2.93200 D36 -0.87621 0.00016 0.00000 -0.03385 -0.03457 -0.91078 D37 0.01396 -0.00031 0.00000 -0.00814 -0.00811 0.00585 D38 3.03090 -0.00159 0.00000 -0.04179 -0.04193 2.98897 D39 -3.00312 0.00112 0.00000 0.02582 0.02589 -2.97723 D40 0.01381 -0.00016 0.00000 -0.00784 -0.00793 0.00588 D41 -1.86514 -0.00671 0.00000 -0.06387 -0.06028 -1.92542 D42 1.74895 -0.00551 0.00000 -0.01633 -0.01432 1.73463 D43 -0.01625 0.00044 0.00000 -0.00712 -0.00638 -0.02263 D44 -2.72539 0.00044 0.00000 0.03547 0.03270 -2.69269 D45 2.70264 -0.00016 0.00000 -0.04328 -0.03986 2.66278 D46 -0.00650 -0.00016 0.00000 -0.00069 -0.00078 -0.00729 D47 -0.27163 -0.00239 0.00000 -0.10037 -0.10084 -0.37248 D48 2.83308 -0.00195 0.00000 -0.08055 -0.08099 2.75209 D49 -3.03047 -0.00053 0.00000 -0.04688 -0.04664 -3.07712 D50 0.07424 -0.00009 0.00000 -0.02705 -0.02679 0.04745 D51 1.83871 0.00685 0.00000 0.09279 0.08928 1.92799 D52 -1.77911 0.00584 0.00000 0.03286 0.03061 -1.74850 D53 3.03620 0.00045 0.00000 0.04351 0.04297 3.07916 D54 -0.06320 0.00036 0.00000 0.02806 0.02799 -0.03521 D55 0.27105 0.00268 0.00000 0.11260 0.11357 0.38463 D56 -2.82834 0.00259 0.00000 0.09715 0.09859 -2.72975 D57 -0.11357 0.00030 0.00000 0.04454 0.04424 -0.06933 D58 2.99882 0.00064 0.00000 0.06029 0.05999 3.05881 D59 0.10946 -0.00038 0.00000 -0.04469 -0.04454 0.06492 D60 -2.99866 -0.00045 0.00000 -0.05702 -0.05647 -3.05514 D61 -0.02927 -0.00022 0.00000 0.00602 0.00596 -0.02331 D62 -2.18236 0.00146 0.00000 0.04738 0.04667 -2.13569 D63 2.07719 0.00093 0.00000 0.04548 0.04511 2.12230 D64 2.11671 -0.00189 0.00000 -0.03371 -0.03295 2.08376 D65 -0.03638 -0.00022 0.00000 0.00765 0.00776 -0.02862 D66 -2.06001 -0.00074 0.00000 0.00575 0.00620 -2.05381 D67 -2.13037 -0.00126 0.00000 -0.03100 -0.03072 -2.16109 D68 1.99973 0.00042 0.00000 0.01036 0.00999 2.00972 D69 -0.02391 -0.00010 0.00000 0.00845 0.00843 -0.01548 Item Value Threshold Converged? Maximum Force 0.016151 0.000015 NO RMS Force 0.002481 0.000010 NO Maximum Displacement 0.237752 0.000060 NO RMS Displacement 0.059627 0.000040 NO Predicted change in Energy=-8.375034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.135657 5.754916 -2.162761 2 6 0 -4.421011 3.519510 -1.336499 3 6 0 -5.171341 4.515738 -1.922012 4 6 0 -4.516132 5.676007 -2.348700 5 1 0 -2.569413 6.578167 -2.630219 6 1 0 -4.872340 2.534424 -1.128521 7 1 0 -6.225188 4.345041 -2.186072 8 1 0 -5.046737 6.430837 -2.946265 9 6 0 -3.422096 3.065101 -3.178464 10 1 0 -4.378519 2.733275 -3.582855 11 6 0 -2.727798 4.223316 -3.575836 12 1 0 -3.046418 4.923764 -4.349984 13 6 0 -2.413870 2.104404 -2.657663 14 6 0 -1.287477 3.982595 -3.290687 15 8 0 -0.257353 4.609104 -3.481022 16 8 0 -2.451035 0.956105 -2.245825 17 8 0 -1.142906 2.715641 -2.689207 18 6 0 -2.510203 5.152078 -0.953948 19 1 0 -2.531456 5.908714 -0.123166 20 1 0 -1.427256 4.928274 -1.157903 21 6 0 -3.237352 3.865409 -0.496765 22 1 0 -3.584403 3.987236 0.564853 23 1 0 -2.505569 3.012445 -0.495483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.707746 0.000000 3 C 2.395314 1.377785 0.000000 4 C 1.395174 2.384131 1.399138 0.000000 5 H 1.103129 3.802304 3.394879 2.163992 0.000000 6 H 3.802275 1.103335 2.155142 3.388993 4.889830 7 H 3.396099 2.158316 1.099753 2.172277 4.306833 8 H 2.173240 3.385071 2.175368 1.099269 2.501745 9 C 2.889430 2.144098 2.596706 2.949959 3.656402 10 H 3.562539 2.380355 2.562059 3.194017 4.354719 11 C 2.123424 2.894295 2.965054 2.610424 2.542558 12 H 2.341521 3.597573 3.252204 2.594430 2.433552 13 C 3.753950 2.788658 3.736223 4.155877 4.476550 14 C 2.798055 3.721873 4.152339 3.765528 2.969271 15 O 3.366799 4.808560 5.156211 4.534053 3.153838 16 O 4.848112 3.358381 4.491760 5.152930 5.636431 17 O 3.672247 3.636207 4.478530 4.500930 4.117950 18 C 1.488569 2.542206 2.902366 2.498717 2.201618 19 H 2.132759 3.278855 3.484999 2.991002 2.595173 20 H 2.147490 3.313470 3.843465 3.393856 2.488852 21 C 2.521135 1.491928 2.488889 2.888461 3.515228 22 H 3.281150 2.129276 2.997029 3.494118 4.236935 23 H 3.270776 2.152520 3.376569 3.817243 4.156387 6 7 8 9 10 6 H 0.000000 7 H 2.495385 0.000000 8 H 4.303097 2.513401 0.000000 9 C 2.566534 3.237346 3.744537 0.000000 10 H 2.511406 2.821166 3.811001 1.090131 0.000000 11 C 3.666165 3.765368 3.262972 1.407627 2.223769 12 H 4.406900 3.888703 2.871057 2.228951 2.676046 13 C 2.926990 4.446234 5.072800 1.486840 2.260820 14 C 4.429832 5.072724 4.499394 2.326153 3.346745 15 O 5.580024 6.112420 5.151978 3.534274 4.529141 16 O 3.098738 5.072739 6.099260 2.502127 2.942988 17 O 4.046883 5.360753 5.395244 2.357160 3.356801 18 C 3.530196 3.996317 3.469663 3.183629 4.031422 19 H 4.228039 4.510466 3.816954 4.267812 5.046236 20 H 4.195234 4.941401 4.307735 3.396096 4.405493 21 C 2.200869 3.465684 3.981877 2.804663 3.479647 22 H 2.576230 3.830059 4.520792 3.858640 4.405283 23 H 2.496167 4.297612 4.914191 2.835699 3.621843 11 12 13 14 15 11 C 0.000000 12 H 1.091537 0.000000 13 C 2.330532 3.348561 0.000000 14 C 1.487878 2.258713 2.279711 0.000000 15 O 2.502184 2.938196 3.406172 1.220613 0.000000 16 O 3.538388 4.530374 1.220485 3.406647 4.436480 17 O 2.360313 3.355198 1.410657 1.409913 2.235258 18 C 2.790026 3.445681 3.492884 2.884978 3.428740 19 H 3.847082 4.370503 4.572775 3.910321 4.258606 20 H 2.834568 3.579258 3.346181 2.337224 2.620577 21 C 3.141404 4.000484 2.906672 3.409069 4.282437 22 H 4.234951 5.032110 3.911497 4.487882 5.274949 23 H 3.317253 4.336224 2.346907 3.199704 4.064141 16 17 18 19 20 16 O 0.000000 17 O 2.236907 0.000000 18 C 4.390744 3.288898 0.000000 19 H 5.388922 4.325315 1.123899 0.000000 20 H 4.243798 2.705826 1.124482 1.803108 0.000000 21 C 3.484473 3.242757 1.547022 2.193846 2.200735 22 H 4.286278 4.262249 2.194884 2.296551 2.916629 23 H 2.700964 2.599494 2.188204 2.920216 2.296075 21 22 23 21 C 0.000000 22 H 1.123529 0.000000 23 H 1.123858 1.799559 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384939 1.340029 0.082704 2 6 0 -1.325930 -1.365041 0.187570 3 6 0 -2.278327 -0.771223 -0.611562 4 6 0 -2.318633 0.626153 -0.669033 5 1 0 -1.284814 2.428654 -0.064822 6 1 0 -1.163596 -2.455356 0.140573 7 1 0 -2.888488 -1.372425 -1.301284 8 1 0 -2.962685 1.138013 -1.398134 9 6 0 0.274492 -0.717657 -1.083925 10 1 0 -0.124743 -1.361891 -1.867480 11 6 0 0.255433 0.689766 -1.098510 12 1 0 -0.141526 1.313889 -1.901222 13 6 0 1.421018 -1.133581 -0.233526 14 6 0 1.386868 1.145836 -0.246666 15 8 0 1.861102 2.232741 0.042534 16 8 0 1.924070 -2.203204 0.070493 17 8 0 2.034631 0.019151 0.299992 18 6 0 -0.951964 0.830827 1.412772 19 1 0 -1.669038 1.206809 2.192253 20 1 0 0.056733 1.254813 1.672053 21 6 0 -0.902595 -0.714630 1.461776 22 1 0 -1.572199 -1.085863 2.284050 23 1 0 0.139390 -1.039035 1.730262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2236184 0.8951965 0.6819536 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.9257499287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.000475 -0.012016 0.002060 Ang= -1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.485147404843E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002684341 0.002646886 0.001715859 2 6 0.013202480 -0.014054952 0.011535795 3 6 -0.010508722 0.021410012 -0.009073501 4 6 -0.006719462 -0.002787624 0.002434978 5 1 0.000740609 -0.000148172 -0.000391446 6 1 0.000652026 -0.000994944 -0.000609870 7 1 -0.000557803 0.000486374 -0.000396803 8 1 -0.000075667 -0.000373813 -0.000245342 9 6 -0.004346310 -0.004429048 0.004473032 10 1 0.000142075 -0.003542166 -0.003133335 11 6 0.002367727 0.007772718 0.000781490 12 1 0.001876791 -0.001679092 -0.004513463 13 6 0.000100895 -0.001076807 -0.002511101 14 6 0.001565391 -0.001101033 -0.003680522 15 8 -0.000028077 0.000186173 0.001135059 16 8 0.000278624 0.000639953 0.000826325 17 8 0.000298034 -0.000867597 -0.001501492 18 6 -0.008426029 -0.014260706 0.003884107 19 1 -0.001028052 -0.000459541 -0.000392702 20 1 -0.000702504 -0.000034484 0.002499832 21 6 0.008972095 0.011036750 -0.003872482 22 1 -0.000389771 0.001338396 -0.000450030 23 1 -0.000098692 0.000292718 0.001485611 ------------------------------------------------------------------- Cartesian Forces: Max 0.021410012 RMS 0.005328880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022249500 RMS 0.002850085 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 --- -0.21858 -0.00217 0.00068 0.00376 0.00895 Eigenvalues --- 0.00974 0.01062 0.01267 0.01340 0.01542 Eigenvalues --- 0.01676 0.02014 0.02127 0.02375 0.02476 Eigenvalues --- 0.03362 0.03857 0.03906 0.04490 0.04520 Eigenvalues --- 0.04850 0.04881 0.05094 0.05570 0.06368 Eigenvalues --- 0.07330 0.08320 0.08521 0.08808 0.08957 Eigenvalues --- 0.09157 0.09912 0.10574 0.11292 0.13429 Eigenvalues --- 0.16042 0.16539 0.18000 0.18865 0.21818 Eigenvalues --- 0.23617 0.25916 0.28524 0.31129 0.31399 Eigenvalues --- 0.34036 0.34950 0.35312 0.35497 0.36491 Eigenvalues --- 0.36832 0.38253 0.39378 0.39794 0.40549 Eigenvalues --- 0.41361 0.43136 0.45306 0.50534 0.53111 Eigenvalues --- 0.63378 0.95564 0.97668 Eigenvectors required to have negative eigenvalues: A22 A26 R5 D41 R13 1 0.34226 0.33200 -0.29598 0.28444 -0.26759 R1 R7 D51 R3 R9 1 -0.25639 0.23938 -0.23651 0.20668 0.18953 RFO step: Lambda0=1.949967627D-04 Lambda=-1.00334930D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.04455559 RMS(Int)= 0.00157289 Iteration 2 RMS(Cart)= 0.00209014 RMS(Int)= 0.00044773 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00044771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63650 0.00485 0.00000 -0.00589 -0.00561 2.63089 R2 2.08461 0.00044 0.00000 -0.00322 -0.00322 2.08139 R3 4.42483 0.00481 0.00000 0.18431 0.18456 4.60940 R4 2.81299 0.00318 0.00000 0.00627 0.00662 2.81961 R5 2.60364 0.02225 0.00000 0.06625 0.06606 2.66970 R6 2.08500 0.00051 0.00000 -0.00402 -0.00402 2.08098 R7 4.49822 0.00428 0.00000 0.15389 0.15364 4.65186 R8 2.81933 0.00005 0.00000 -0.00815 -0.00841 2.81092 R9 2.64399 -0.00572 0.00000 0.00015 0.00025 2.64423 R10 2.07823 0.00055 0.00000 -0.00119 -0.00119 2.07704 R11 2.07732 -0.00009 0.00000 0.00077 0.00077 2.07809 R12 2.06005 -0.00033 0.00000 0.00489 0.00484 2.06489 R13 2.66003 0.00684 0.00000 -0.00367 -0.00350 2.65653 R14 2.80972 0.00010 0.00000 0.00014 0.00018 2.80990 R15 2.06271 -0.00024 0.00000 0.00050 0.00033 2.06304 R16 2.81168 0.00099 0.00000 -0.00069 -0.00053 2.81115 R17 2.30638 -0.00033 0.00000 0.00076 0.00076 2.30714 R18 2.66576 0.00031 0.00000 -0.00247 -0.00280 2.66296 R19 2.30663 -0.00011 0.00000 0.00045 0.00045 2.30708 R20 2.66435 0.00029 0.00000 -0.00105 -0.00130 2.66305 R21 2.12386 -0.00058 0.00000 0.00737 0.00737 2.13123 R22 2.12496 -0.00112 0.00000 -0.00260 -0.00260 2.12236 R23 2.92345 -0.01465 0.00000 -0.09002 -0.08991 2.83353 R24 2.12316 -0.00016 0.00000 0.00823 0.00823 2.13139 R25 2.12378 -0.00028 0.00000 0.00029 0.00029 2.12407 A1 2.08706 -0.00005 0.00000 0.02800 0.02713 2.11419 A2 1.46373 0.00119 0.00000 -0.03055 -0.03124 1.43249 A3 2.09563 -0.00118 0.00000 -0.01174 -0.01290 2.08273 A4 1.41973 -0.00080 0.00000 0.00378 0.00457 1.42430 A5 2.01603 0.00078 0.00000 0.01443 0.01370 2.02974 A6 2.21278 0.00062 0.00000 -0.02952 -0.03034 2.18245 A7 2.09776 0.00148 0.00000 0.02226 0.02147 2.11923 A8 1.41771 0.00025 0.00000 0.01000 0.00989 1.42760 A9 2.09858 -0.00232 0.00000 -0.01231 -0.01287 2.08571 A10 1.46086 -0.00115 0.00000 -0.06171 -0.06143 1.39943 A11 2.01024 0.00047 0.00000 0.01791 0.01684 2.02708 A12 2.20630 0.00249 0.00000 -0.00676 -0.00635 2.19995 A13 2.06484 -0.00256 0.00000 -0.00627 -0.00627 2.05857 A14 2.10792 0.00191 0.00000 0.00145 0.00134 2.10926 A15 2.09929 0.00068 0.00000 0.00213 0.00205 2.10134 A16 2.05966 -0.00038 0.00000 0.00617 0.00659 2.06624 A17 2.10739 0.00038 0.00000 -0.00009 -0.00043 2.10696 A18 2.10502 0.00008 0.00000 -0.00991 -0.01031 2.09471 A19 2.18766 0.00272 0.00000 -0.00951 -0.00996 2.17770 A20 2.12726 -0.00218 0.00000 -0.01178 -0.01228 2.11498 A21 1.87136 -0.00096 0.00000 -0.00306 -0.00370 1.86766 A22 1.12081 0.00310 0.00000 -0.02837 -0.02863 1.09218 A23 2.19474 0.00398 0.00000 -0.02658 -0.02699 2.16775 A24 1.86529 -0.00079 0.00000 0.00533 0.00460 1.86989 A25 2.12036 -0.00370 0.00000 -0.00294 -0.00325 2.11711 A26 1.13340 0.00326 0.00000 -0.01865 -0.01916 1.11424 A27 2.35387 0.00022 0.00000 0.00080 0.00113 2.35501 A28 1.89985 0.00052 0.00000 0.00380 0.00266 1.90251 A29 2.02935 -0.00074 0.00000 -0.00415 -0.00382 2.02553 A30 2.35187 0.00036 0.00000 0.00302 0.00316 2.35502 A31 1.90329 0.00003 0.00000 -0.00171 -0.00278 1.90051 A32 2.02775 -0.00038 0.00000 -0.00037 -0.00023 2.02752 A33 1.88233 0.00125 0.00000 0.00325 0.00135 1.88368 A34 1.89620 -0.00229 0.00000 -0.03959 -0.03937 1.85682 A35 1.91555 0.00064 0.00000 0.01245 0.01107 1.92662 A36 1.95985 0.00471 0.00000 0.04045 0.04113 2.00098 A37 1.86113 0.00058 0.00000 -0.00161 -0.00134 1.85979 A38 1.90984 -0.00055 0.00000 -0.02258 -0.02251 1.88734 A39 1.91850 -0.00329 0.00000 0.00795 0.00677 1.92527 A40 1.98166 0.00055 0.00000 0.00555 0.00552 1.98719 A41 1.88800 -0.00038 0.00000 -0.02778 -0.02831 1.85968 A42 1.91907 0.00059 0.00000 0.00598 0.00549 1.92456 A43 1.91160 -0.00033 0.00000 -0.02389 -0.02417 1.88743 A44 1.90235 -0.00052 0.00000 0.03225 0.03192 1.93427 A45 1.85704 0.00007 0.00000 0.00733 0.00768 1.86472 D1 2.97107 0.00125 0.00000 -0.03885 -0.03938 2.93168 D2 -0.01182 0.00069 0.00000 -0.01081 -0.01127 -0.02309 D3 1.63753 0.00145 0.00000 -0.01772 -0.01750 1.62004 D4 -1.34536 0.00089 0.00000 0.01031 0.01062 -1.33474 D5 -0.61955 0.00032 0.00000 0.04191 0.04169 -0.57786 D6 2.68074 -0.00024 0.00000 0.06994 0.06981 2.75056 D7 -1.91248 -0.00131 0.00000 -0.02766 -0.02822 -1.94069 D8 2.25475 -0.00115 0.00000 -0.06324 -0.06329 2.19146 D9 0.23934 -0.00164 0.00000 -0.07878 -0.07814 0.16120 D10 -1.51918 0.00137 0.00000 -0.00068 -0.00036 -1.51955 D11 2.73518 0.00162 0.00000 0.01680 0.01737 2.75255 D12 0.59574 0.00214 0.00000 -0.03013 -0.03018 0.56556 D13 1.19084 0.00030 0.00000 0.08065 0.08064 1.27148 D14 -0.83797 0.00055 0.00000 0.09813 0.09837 -0.73960 D15 -2.97742 0.00107 0.00000 0.05120 0.05082 -2.92660 D16 2.91076 0.00021 0.00000 0.08026 0.07976 2.99052 D17 0.88194 0.00045 0.00000 0.09775 0.09749 0.97943 D18 -1.25750 0.00097 0.00000 0.05081 0.04994 -1.20756 D19 -2.97918 -0.00020 0.00000 0.06669 0.06708 -2.91210 D20 0.00309 0.00007 0.00000 0.04777 0.04801 0.05110 D21 -1.62836 -0.00184 0.00000 -0.00699 -0.00715 -1.63552 D22 1.35391 -0.00156 0.00000 -0.02591 -0.02622 1.32768 D23 0.59253 0.00068 0.00000 -0.01191 -0.01183 0.58070 D24 -2.70839 0.00096 0.00000 -0.03083 -0.03090 -2.73928 D25 1.97381 -0.00163 0.00000 -0.01583 -0.01625 1.95756 D26 -2.18118 0.00014 0.00000 0.02045 0.02017 -2.16102 D27 -0.14312 0.00046 0.00000 -0.00607 -0.00581 -0.14893 D28 -0.55740 -0.00073 0.00000 0.00722 0.00731 -0.55010 D29 1.56817 -0.00107 0.00000 -0.03944 -0.03926 1.52891 D30 -2.69380 -0.00088 0.00000 -0.04307 -0.04303 -2.73683 D31 2.99379 -0.00017 0.00000 -0.06913 -0.06913 2.92466 D32 -1.16382 -0.00051 0.00000 -0.11579 -0.11570 -1.27952 D33 0.85740 -0.00032 0.00000 -0.11943 -0.11948 0.73792 D34 1.22562 -0.00052 0.00000 0.00583 0.00565 1.23127 D35 -2.93200 -0.00086 0.00000 -0.04083 -0.04092 -2.97291 D36 -0.91078 -0.00068 0.00000 -0.04447 -0.04469 -0.95547 D37 0.00585 -0.00008 0.00000 -0.00800 -0.00826 -0.00240 D38 2.98897 0.00051 0.00000 -0.03506 -0.03525 2.95372 D39 -2.97723 -0.00047 0.00000 0.01089 0.01078 -2.96645 D40 0.00588 0.00011 0.00000 -0.01617 -0.01621 -0.01032 D41 -1.92542 0.00296 0.00000 -0.01021 -0.00933 -1.93475 D42 1.73463 0.00432 0.00000 0.05176 0.05232 1.78695 D43 -0.02263 -0.00051 0.00000 0.00860 0.00912 -0.01351 D44 -2.69269 0.00189 0.00000 0.05938 0.05935 -2.63334 D45 2.66278 -0.00220 0.00000 -0.04783 -0.04724 2.61554 D46 -0.00729 0.00020 0.00000 0.00295 0.00300 -0.00429 D47 -0.37248 -0.00059 0.00000 -0.15170 -0.15159 -0.52407 D48 2.75209 -0.00062 0.00000 -0.11552 -0.11544 2.63665 D49 -3.07712 -0.00051 0.00000 -0.09826 -0.09832 3.10775 D50 0.04745 -0.00054 0.00000 -0.06208 -0.06216 -0.01471 D51 1.92799 -0.00360 0.00000 0.03531 0.03521 1.96319 D52 -1.74850 -0.00519 0.00000 -0.02167 -0.02117 -1.76967 D53 3.07916 0.00066 0.00000 0.10320 0.10313 -3.10089 D54 -0.03521 0.00021 0.00000 0.05730 0.05715 0.02194 D55 0.38463 0.00046 0.00000 0.15925 0.15950 0.54413 D56 -2.72975 0.00001 0.00000 0.11335 0.11352 -2.61623 D57 -0.06933 0.00058 0.00000 0.09761 0.09779 0.02846 D58 3.05881 0.00056 0.00000 0.12625 0.12632 -3.09806 D59 0.06492 -0.00049 0.00000 -0.09619 -0.09602 -0.03110 D60 -3.05514 -0.00086 0.00000 -0.13258 -0.13235 3.09569 D61 -0.02331 0.00036 0.00000 0.01462 0.01446 -0.00885 D62 -2.13569 0.00072 0.00000 0.06377 0.06368 -2.07200 D63 2.12230 0.00111 0.00000 0.05012 0.05041 2.17271 D64 2.08376 0.00016 0.00000 -0.02443 -0.02463 2.05913 D65 -0.02862 0.00052 0.00000 0.02471 0.02459 -0.00402 D66 -2.05381 0.00091 0.00000 0.01107 0.01132 -2.04249 D67 -2.16109 -0.00135 0.00000 -0.03498 -0.03546 -2.19655 D68 2.00972 -0.00099 0.00000 0.01417 0.01376 2.02348 D69 -0.01548 -0.00060 0.00000 0.00052 0.00049 -0.01499 Item Value Threshold Converged? Maximum Force 0.022250 0.000015 NO RMS Force 0.002850 0.000010 NO Maximum Displacement 0.265453 0.000060 NO RMS Displacement 0.044904 0.000040 NO Predicted change in Energy=-6.132994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.130846 5.783224 -2.127158 2 6 0 -4.415637 3.527252 -1.304617 3 6 0 -5.176703 4.552053 -1.909934 4 6 0 -4.506023 5.706021 -2.330048 5 1 0 -2.527603 6.569720 -2.607430 6 1 0 -4.831586 2.519833 -1.147277 7 1 0 -6.223917 4.381785 -2.197027 8 1 0 -5.023366 6.444673 -2.959366 9 6 0 -3.421476 3.038897 -3.188563 10 1 0 -4.362313 2.685202 -3.617162 11 6 0 -2.744039 4.202717 -3.592050 12 1 0 -3.086390 4.867484 -4.387485 13 6 0 -2.392239 2.084569 -2.697735 14 6 0 -1.294842 3.973805 -3.346344 15 8 0 -0.282164 4.643465 -3.474869 16 8 0 -2.416337 0.963831 -2.214072 17 8 0 -1.119315 2.674513 -2.829678 18 6 0 -2.531407 5.130951 -0.926535 19 1 0 -2.588127 5.887289 -0.091870 20 1 0 -1.440838 4.923909 -1.097293 21 6 0 -3.233365 3.884972 -0.475851 22 1 0 -3.615145 4.056281 0.571537 23 1 0 -2.517855 3.019655 -0.424179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723357 0.000000 3 C 2.397603 1.412745 0.000000 4 C 1.392206 2.409712 1.399268 0.000000 5 H 1.101426 3.810329 3.402237 2.176480 0.000000 6 H 3.808202 1.101210 2.197878 3.414196 4.882824 7 H 3.396469 2.190091 1.099123 2.173121 4.314885 8 H 2.170649 3.408647 2.169524 1.099678 2.523555 9 C 2.956751 2.185429 2.646763 3.004470 3.688284 10 H 3.651625 2.461657 2.657629 3.286740 4.413072 11 C 2.189413 2.912532 2.978155 2.637643 2.572747 12 H 2.439188 3.614858 3.256864 2.636579 2.525559 13 C 3.814597 2.848904 3.802940 4.209299 4.488102 14 C 2.851548 3.755985 4.179294 3.787495 2.967233 15 O 3.351175 4.800159 5.139445 4.503402 3.083003 16 O 4.872846 3.375713 4.537341 5.183494 5.620775 17 O 3.768804 3.730780 4.564372 4.572687 4.147929 18 C 1.492073 2.503022 2.880935 2.489912 2.212572 19 H 2.108974 3.221851 3.433503 2.953071 2.607186 20 H 2.157585 3.292880 3.841270 3.395106 2.484002 21 C 2.518072 1.487475 2.505624 2.893773 3.499943 22 H 3.240345 2.107276 2.973543 3.454635 4.195945 23 H 3.303514 2.152765 3.409572 3.847299 4.167690 6 7 8 9 10 6 H 0.000000 7 H 2.550966 0.000000 8 H 4.327218 2.505593 0.000000 9 C 2.534697 3.261927 3.770662 0.000000 10 H 2.519503 2.891495 3.873411 1.092691 0.000000 11 C 3.628618 3.753360 3.259139 1.405773 2.218624 12 H 4.365332 3.857213 2.877313 2.212109 2.642675 13 C 2.922977 4.495517 5.099195 1.486937 2.255504 14 C 4.411178 5.077713 4.489636 2.328416 3.338147 15 O 5.533963 6.083239 5.097950 3.537215 4.527987 16 O 3.064739 5.116675 6.114875 2.503165 2.952728 17 O 4.078647 5.419594 5.428862 2.358287 3.337257 18 C 3.486759 3.976183 3.473921 3.207130 4.071042 19 H 4.181717 4.462869 3.803104 4.289209 5.082203 20 H 4.156832 4.937728 4.314458 3.442325 4.460557 21 C 2.206519 3.486068 3.990491 2.847812 3.547084 22 H 2.606669 3.817931 4.489408 3.900119 4.470271 23 H 2.475084 4.328196 4.943228 2.908387 3.702570 11 12 13 14 15 11 C 0.000000 12 H 1.091712 0.000000 13 C 2.325965 3.328921 0.000000 14 C 1.487597 2.256608 2.279076 0.000000 15 O 2.503761 2.957488 3.406509 1.220852 0.000000 16 O 3.535053 4.517875 1.220887 3.405839 4.436667 17 O 2.357191 3.332457 1.409177 1.409225 2.234696 18 C 2.830512 3.515052 3.526608 2.953567 3.433766 19 H 3.887590 4.443037 4.614065 3.990691 4.278932 20 H 2.905557 3.679183 3.395354 2.445863 2.659708 21 C 3.170347 4.035816 2.980892 3.464895 4.275396 22 H 4.256257 5.052676 4.008902 4.554163 5.275126 23 H 3.389130 4.409704 2.461549 3.308355 4.116040 16 17 18 19 20 16 O 0.000000 17 O 2.233309 0.000000 18 C 4.363014 3.413217 0.000000 19 H 5.364113 4.469334 1.127799 0.000000 20 H 4.228595 2.857327 1.123105 1.804231 0.000000 21 C 3.496000 3.387466 1.499442 2.138469 2.163038 22 H 4.331282 4.439225 2.138604 2.201696 2.874958 23 H 2.727717 2.803831 2.170280 2.887679 2.288936 21 22 23 21 C 0.000000 22 H 1.127885 0.000000 23 H 1.124009 1.808338 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434401 1.329099 0.107145 2 6 0 -1.323782 -1.391185 0.174160 3 6 0 -2.283974 -0.777336 -0.660747 4 6 0 -2.330862 0.620871 -0.688473 5 1 0 -1.293915 2.414056 -0.020419 6 1 0 -1.088007 -2.463259 0.086243 7 1 0 -2.856390 -1.367578 -1.390147 8 1 0 -2.935224 1.136080 -1.449129 9 6 0 0.326863 -0.721050 -1.091695 10 1 0 -0.011741 -1.363027 -1.908510 11 6 0 0.273547 0.683681 -1.101111 12 1 0 -0.102943 1.277932 -1.935950 13 6 0 1.480904 -1.106811 -0.237084 14 6 0 1.390534 1.170448 -0.247681 15 8 0 1.782586 2.267865 0.116255 16 8 0 1.961790 -2.165136 0.136092 17 8 0 2.112272 0.060862 0.235877 18 6 0 -1.012456 0.757722 1.419309 19 1 0 -1.780345 1.093164 2.174131 20 1 0 -0.031987 1.200540 1.741734 21 6 0 -0.944542 -0.739720 1.456483 22 1 0 -1.677586 -1.105377 2.231768 23 1 0 0.073982 -1.085576 1.782655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204530 0.8753813 0.6730606 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1424757500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.004741 0.007529 -0.008778 Ang= -1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.488377697934E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000806406 -0.004274849 0.001304530 2 6 -0.011211100 0.013988496 -0.013307670 3 6 0.012270043 -0.015316652 0.009157678 4 6 0.000069749 -0.002366952 -0.000298744 5 1 -0.000285619 0.000101482 0.000472712 6 1 -0.002048269 0.001537806 0.000915964 7 1 0.000669211 -0.000428382 0.000747331 8 1 -0.000196561 0.000449793 0.000559622 9 6 -0.000558940 0.000068484 -0.000872404 10 1 -0.000646587 -0.001033838 0.002494157 11 6 0.000983956 -0.000041582 -0.004801361 12 1 0.001435182 0.002808227 0.000419475 13 6 -0.000745444 -0.001309001 0.002817003 14 6 0.000294396 0.002011299 0.000607039 15 8 -0.000390322 -0.000933027 -0.000907288 16 8 -0.000009770 0.000276034 -0.001256870 17 8 0.000629559 0.000263161 0.001313754 18 6 0.007249135 0.015735910 -0.004073527 19 1 0.001976654 0.001515841 -0.000086028 20 1 0.000919975 0.000503432 -0.000857402 21 6 -0.009817878 -0.010817730 0.004513514 22 1 0.000224235 -0.002477003 0.001247940 23 1 -0.000005197 -0.000260949 -0.000109424 ------------------------------------------------------------------- Cartesian Forces: Max 0.015735910 RMS 0.004864851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021254738 RMS 0.002517940 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 --- -0.21764 -0.00101 0.00225 0.00439 0.00897 Eigenvalues --- 0.01029 0.01081 0.01275 0.01417 0.01537 Eigenvalues --- 0.01700 0.02012 0.02275 0.02387 0.02521 Eigenvalues --- 0.03352 0.03843 0.03905 0.04477 0.04517 Eigenvalues --- 0.04834 0.04932 0.05094 0.05526 0.06370 Eigenvalues --- 0.07312 0.08107 0.08478 0.08760 0.08927 Eigenvalues --- 0.09131 0.09833 0.10511 0.11269 0.13365 Eigenvalues --- 0.16042 0.16499 0.17851 0.18748 0.22344 Eigenvalues --- 0.23551 0.25952 0.28926 0.31129 0.32761 Eigenvalues --- 0.33920 0.35100 0.35390 0.35474 0.36672 Eigenvalues --- 0.37022 0.38221 0.39371 0.39800 0.40499 Eigenvalues --- 0.41279 0.43780 0.45289 0.50692 0.53069 Eigenvalues --- 0.63334 0.95554 0.97663 Eigenvectors required to have negative eigenvalues: A22 A26 R5 D41 R13 1 0.33587 0.32983 -0.29008 0.28076 -0.26953 R1 R7 D51 R3 R9 1 -0.25530 0.25342 -0.22780 0.22464 0.19011 RFO step: Lambda0=1.559481629D-04 Lambda=-4.90984746D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.08160217 RMS(Int)= 0.00280214 Iteration 2 RMS(Cart)= 0.00348039 RMS(Int)= 0.00127179 Iteration 3 RMS(Cart)= 0.00001629 RMS(Int)= 0.00127178 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63089 -0.00037 0.00000 0.00893 0.00877 2.63966 R2 2.08139 -0.00029 0.00000 0.00086 0.00086 2.08226 R3 4.60940 0.00111 0.00000 0.16315 0.16499 4.77439 R4 2.81961 -0.00314 0.00000 -0.00689 -0.00611 2.81350 R5 2.66970 -0.02125 0.00000 -0.06069 -0.06178 2.60792 R6 2.08098 -0.00050 0.00000 0.00172 0.00172 2.08270 R7 4.65186 -0.00171 0.00000 -0.01820 -0.02008 4.63178 R8 2.81092 0.00079 0.00000 -0.00447 -0.00520 2.80572 R9 2.64423 0.00086 0.00000 -0.00692 -0.00828 2.63596 R10 2.07704 -0.00077 0.00000 0.00099 0.00099 2.07803 R11 2.07809 0.00007 0.00000 -0.00021 -0.00021 2.07788 R12 2.06489 0.00114 0.00000 0.00529 0.00664 2.07152 R13 2.65653 0.00251 0.00000 0.02118 0.02323 2.67976 R14 2.80990 0.00048 0.00000 -0.00905 -0.00937 2.80054 R15 2.06304 -0.00112 0.00000 0.01043 0.01048 2.07351 R16 2.81115 -0.00009 0.00000 0.01626 0.01694 2.82809 R17 2.30714 -0.00075 0.00000 0.00069 0.00069 2.30784 R18 2.66296 0.00114 0.00000 -0.00138 -0.00214 2.66082 R19 2.30708 -0.00074 0.00000 -0.00033 -0.00033 2.30675 R20 2.66305 0.00123 0.00000 -0.00760 -0.00794 2.65511 R21 2.13123 0.00085 0.00000 0.00031 0.00031 2.13154 R22 2.12236 0.00093 0.00000 -0.00134 -0.00134 2.12102 R23 2.83353 0.01594 0.00000 0.05627 0.05630 2.88984 R24 2.13139 0.00071 0.00000 -0.00012 -0.00012 2.13128 R25 2.12407 0.00019 0.00000 -0.00168 -0.00168 2.12239 A1 2.11419 0.00154 0.00000 -0.00317 -0.00416 2.11003 A2 1.43249 -0.00056 0.00000 0.01396 0.01301 1.44551 A3 2.08273 -0.00108 0.00000 0.01055 0.00956 2.09228 A4 1.42430 -0.00101 0.00000 -0.07672 -0.07507 1.34923 A5 2.02974 -0.00064 0.00000 -0.01172 -0.00992 2.01982 A6 2.18245 0.00288 0.00000 0.07483 0.07252 2.25496 A7 2.11923 -0.00127 0.00000 0.00745 0.00627 2.12550 A8 1.42760 0.00014 0.00000 0.01866 0.01721 1.44480 A9 2.08571 0.00108 0.00000 0.02583 0.02710 2.11281 A10 1.39943 0.00024 0.00000 -0.02402 -0.02371 1.37573 A11 2.02708 -0.00009 0.00000 -0.01290 -0.01502 2.01206 A12 2.19995 -0.00021 0.00000 -0.05413 -0.05420 2.14575 A13 2.05857 0.00362 0.00000 0.00040 -0.00021 2.05837 A14 2.10926 -0.00247 0.00000 0.00160 0.00190 2.11115 A15 2.10134 -0.00114 0.00000 -0.00128 -0.00112 2.10022 A16 2.06624 0.00114 0.00000 -0.00593 -0.00568 2.06056 A17 2.10696 -0.00054 0.00000 0.00215 0.00199 2.10896 A18 2.09471 -0.00061 0.00000 0.00089 0.00059 2.09530 A19 2.17770 -0.00102 0.00000 0.02556 0.02845 2.20614 A20 2.11498 0.00099 0.00000 -0.02124 -0.02468 2.09030 A21 1.86766 0.00023 0.00000 0.01146 0.01125 1.87891 A22 1.09218 0.00111 0.00000 0.08468 0.08371 1.17588 A23 2.16775 -0.00071 0.00000 0.03497 0.03022 2.19797 A24 1.86989 -0.00015 0.00000 -0.02322 -0.02499 1.84490 A25 2.11711 0.00139 0.00000 -0.07074 -0.07100 2.04611 A26 1.11424 -0.00103 0.00000 -0.13597 -0.13416 0.98007 A27 2.35501 0.00017 0.00000 0.00422 0.00451 2.35952 A28 1.90251 -0.00057 0.00000 -0.00086 -0.00166 1.90085 A29 2.02553 0.00041 0.00000 -0.00372 -0.00342 2.02211 A30 2.35502 0.00027 0.00000 -0.00998 -0.01044 2.34458 A31 1.90051 -0.00010 0.00000 0.01123 0.01186 1.91237 A32 2.02752 -0.00016 0.00000 -0.00167 -0.00224 2.02528 A33 1.88368 0.00060 0.00000 -0.00079 -0.00195 1.88173 A34 1.85682 0.00148 0.00000 0.02269 0.02313 1.87995 A35 1.92662 0.00012 0.00000 0.00372 0.00309 1.92971 A36 2.00098 -0.00456 0.00000 -0.03247 -0.03199 1.96899 A37 1.85979 -0.00122 0.00000 -0.01206 -0.01209 1.84770 A38 1.88734 0.00127 0.00000 0.00011 0.00003 1.88736 A39 1.92527 0.00308 0.00000 0.01904 0.01906 1.94433 A40 1.98719 -0.00060 0.00000 -0.00508 -0.00628 1.98091 A41 1.85968 -0.00038 0.00000 0.01157 0.01132 1.87100 A42 1.92456 0.00019 0.00000 0.00427 0.00525 1.92981 A43 1.88743 0.00117 0.00000 0.00216 0.00309 1.89052 A44 1.93427 0.00035 0.00000 -0.00094 -0.00114 1.93313 A45 1.86472 -0.00076 0.00000 -0.01213 -0.01232 1.85240 D1 2.93168 -0.00091 0.00000 -0.02401 -0.02408 2.90761 D2 -0.02309 -0.00084 0.00000 -0.00651 -0.00620 -0.02929 D3 1.62004 0.00115 0.00000 0.05839 0.05677 1.67681 D4 -1.33474 0.00123 0.00000 0.07590 0.07465 -1.26009 D5 -0.57786 -0.00163 0.00000 -0.03999 -0.04003 -0.61789 D6 2.75056 -0.00155 0.00000 -0.02248 -0.02215 2.72840 D7 -1.94069 0.00272 0.00000 -0.02288 -0.02522 -1.96591 D8 2.19146 0.00069 0.00000 -0.03601 -0.03801 2.15345 D9 0.16120 0.00168 0.00000 0.01925 0.02031 0.18151 D10 -1.51955 -0.00108 0.00000 0.02472 0.02542 -1.49413 D11 2.75255 -0.00051 0.00000 0.02461 0.02527 2.77782 D12 0.56556 -0.00120 0.00000 0.02119 0.02194 0.58750 D13 1.27148 -0.00131 0.00000 0.01098 0.01119 1.28267 D14 -0.73960 -0.00073 0.00000 0.01087 0.01103 -0.72857 D15 -2.92660 -0.00142 0.00000 0.00746 0.00771 -2.91889 D16 2.99052 -0.00145 0.00000 -0.05752 -0.05877 2.93175 D17 0.97943 -0.00088 0.00000 -0.05763 -0.05892 0.92051 D18 -1.20756 -0.00156 0.00000 -0.06104 -0.06225 -1.26981 D19 -2.91210 -0.00016 0.00000 0.04982 0.05128 -2.86082 D20 0.05110 -0.00016 0.00000 0.05426 0.05479 0.10590 D21 -1.63552 0.00066 0.00000 0.03077 0.03206 -1.60346 D22 1.32768 0.00066 0.00000 0.03520 0.03557 1.36326 D23 0.58070 0.00077 0.00000 -0.01529 -0.01465 0.56605 D24 -2.73928 0.00076 0.00000 -0.01086 -0.01114 -2.75042 D25 1.95756 -0.00024 0.00000 -0.09293 -0.09246 1.86509 D26 -2.16102 -0.00170 0.00000 -0.08379 -0.08440 -2.24542 D27 -0.14893 -0.00166 0.00000 -0.12549 -0.12428 -0.27321 D28 -0.55010 -0.00042 0.00000 0.00646 0.00679 -0.54331 D29 1.52891 0.00043 0.00000 0.01394 0.01452 1.54343 D30 -2.73683 -0.00058 0.00000 0.00817 0.00892 -2.72791 D31 2.92466 0.00071 0.00000 -0.05881 -0.05862 2.86603 D32 -1.27952 0.00155 0.00000 -0.05133 -0.05089 -1.33041 D33 0.73792 0.00055 0.00000 -0.05710 -0.05649 0.68143 D34 1.23127 0.00057 0.00000 0.01592 0.01333 1.24460 D35 -2.97291 0.00142 0.00000 0.02340 0.02106 -2.95185 D36 -0.95547 0.00041 0.00000 0.01763 0.01546 -0.94000 D37 -0.00240 0.00013 0.00000 0.03016 0.02975 0.02735 D38 2.95372 0.00006 0.00000 0.01292 0.01218 2.96590 D39 -2.96645 0.00028 0.00000 0.02544 0.02594 -2.94051 D40 -0.01032 0.00021 0.00000 0.00820 0.00837 -0.00196 D41 -1.93475 -0.00038 0.00000 0.00839 0.01004 -1.92472 D42 1.78695 -0.00093 0.00000 -0.02884 -0.02625 1.76070 D43 -0.01351 0.00081 0.00000 -0.12437 -0.12502 -0.13853 D44 -2.63334 -0.00066 0.00000 0.01022 0.01175 -2.62159 D45 2.61554 0.00157 0.00000 -0.10160 -0.10330 2.51225 D46 -0.00429 0.00011 0.00000 0.03299 0.03347 0.02918 D47 -0.52407 0.00061 0.00000 -0.05692 -0.05702 -0.58109 D48 2.63665 0.00012 0.00000 -0.03137 -0.03223 2.60442 D49 3.10775 0.00058 0.00000 -0.09484 -0.09496 3.01280 D50 -0.01471 0.00009 0.00000 -0.06929 -0.07017 -0.08488 D51 1.96319 -0.00116 0.00000 0.04952 0.05276 2.01596 D52 -1.76967 -0.00005 0.00000 -0.08359 -0.08019 -1.84986 D53 -3.10089 -0.00041 0.00000 0.04401 0.04553 -3.05536 D54 0.02194 -0.00027 0.00000 0.01371 0.01376 0.03570 D55 0.54413 -0.00109 0.00000 0.13617 0.13319 0.67732 D56 -2.61623 -0.00095 0.00000 0.10587 0.10142 -2.51481 D57 0.02846 -0.00025 0.00000 0.07776 0.07822 0.10668 D58 -3.09806 -0.00064 0.00000 0.09780 0.09753 -3.00052 D59 -0.03110 0.00031 0.00000 -0.05736 -0.05777 -0.08887 D60 3.09569 0.00043 0.00000 -0.08140 -0.08320 3.01250 D61 -0.00885 -0.00062 0.00000 -0.01444 -0.01564 -0.02449 D62 -2.07200 -0.00057 0.00000 -0.02730 -0.02805 -2.10006 D63 2.17271 -0.00055 0.00000 -0.01341 -0.01438 2.15833 D64 2.05913 -0.00070 0.00000 -0.00588 -0.00629 2.05284 D65 -0.00402 -0.00066 0.00000 -0.01874 -0.01871 -0.02273 D66 -2.04249 -0.00063 0.00000 -0.00485 -0.00504 -2.04753 D67 -2.19655 0.00024 0.00000 -0.00986 -0.01033 -2.20687 D68 2.02348 0.00029 0.00000 -0.02272 -0.02274 2.00074 D69 -0.01499 0.00031 0.00000 -0.00883 -0.00907 -0.02405 Item Value Threshold Converged? Maximum Force 0.021255 0.000015 NO RMS Force 0.002518 0.000010 NO Maximum Displacement 0.249397 0.000060 NO RMS Displacement 0.080668 0.000040 NO Predicted change in Energy=-2.616230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.103423 5.695626 -2.122706 2 6 0 -4.499148 3.552126 -1.262108 3 6 0 -5.198577 4.560968 -1.892642 4 6 0 -4.485526 5.679356 -2.324472 5 1 0 -2.466261 6.437745 -2.630080 6 1 0 -4.926584 2.545058 -1.128760 7 1 0 -6.246135 4.419236 -2.195550 8 1 0 -4.969279 6.424304 -2.972610 9 6 0 -3.387717 3.074484 -3.180023 10 1 0 -4.337369 2.661898 -3.540017 11 6 0 -2.754916 4.256624 -3.641567 12 1 0 -3.064745 4.857494 -4.505819 13 6 0 -2.329797 2.162318 -2.685025 14 6 0 -1.287375 4.029371 -3.456170 15 8 0 -0.291677 4.719493 -3.605739 16 8 0 -2.313989 1.093763 -2.093923 17 8 0 -1.071708 2.737370 -2.947926 18 6 0 -2.525304 5.076911 -0.898117 19 1 0 -2.553600 5.849772 -0.077029 20 1 0 -1.440599 4.833996 -1.053609 21 6 0 -3.309404 3.851821 -0.425986 22 1 0 -3.678850 4.049343 0.621144 23 1 0 -2.639550 2.953026 -0.356270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.698753 0.000000 3 C 2.393752 1.380050 0.000000 4 C 1.396847 2.377796 1.394887 0.000000 5 H 1.101883 3.785601 3.395829 2.178527 0.000000 6 H 3.773316 1.102120 2.172876 3.383502 4.843569 7 H 3.392803 2.162211 1.099644 2.168932 4.307045 8 H 2.175943 3.375833 2.165855 1.099567 2.526382 9 C 2.840621 2.267558 2.673237 2.953390 3.530304 10 H 3.568599 2.451030 2.657441 3.256463 4.311155 11 C 2.121113 3.033230 3.020404 2.598829 2.421511 12 H 2.526497 3.779306 3.386718 2.729899 2.524634 13 C 3.660460 2.943186 3.822472 4.140861 4.277958 14 C 2.802243 3.918821 4.245552 3.772448 2.805791 15 O 3.325379 4.955620 5.199760 4.489026 2.938218 16 O 4.669173 3.392695 4.514739 5.079015 5.372969 17 O 3.682408 3.905528 4.633593 4.549520 3.967188 18 C 1.488841 2.520619 2.898563 2.497979 2.203418 19 H 2.123878 3.235544 3.457365 2.968565 2.621337 20 H 2.156469 3.322858 3.860171 3.406070 2.471691 21 C 2.514140 1.484725 2.494584 2.885724 3.500846 22 H 3.251164 2.113469 2.981686 3.461838 4.212516 23 H 3.295046 2.153501 3.390359 3.835926 4.164554 6 7 8 9 10 6 H 0.000000 7 H 2.528200 0.000000 8 H 4.295364 2.500896 0.000000 9 C 2.618412 3.308791 3.710209 0.000000 10 H 2.484952 2.922194 3.857066 1.096203 0.000000 11 C 3.736281 3.782329 3.170132 1.418068 2.248916 12 H 4.496480 3.956091 2.903941 2.245255 2.715324 13 C 3.051517 4.546534 5.021364 1.481981 2.238513 14 C 4.567698 5.131321 4.418817 2.323683 3.343573 15 O 5.687351 6.126529 5.018685 3.531679 4.539344 16 O 3.140612 5.150812 6.019744 2.501152 2.940120 17 O 4.266898 5.492671 5.365179 2.351896 3.319761 18 C 3.497087 3.995053 3.477356 3.156036 4.011920 19 H 4.202181 4.491033 3.814444 4.245768 5.033554 20 H 4.170968 4.956736 4.320096 3.377690 4.392211 21 C 2.194719 3.475299 3.982229 2.862710 3.488527 22 H 2.623333 3.829038 4.496745 3.934969 4.435528 23 H 2.448204 4.305830 4.931799 2.923711 3.619888 11 12 13 14 15 11 C 0.000000 12 H 1.097255 0.000000 13 C 2.341329 3.334578 0.000000 14 C 1.496561 2.224093 2.273147 0.000000 15 O 2.506608 2.918749 3.397174 1.220678 0.000000 16 O 3.548705 4.532830 1.221254 3.395210 4.418286 17 O 2.371173 3.300629 1.408045 1.405023 2.229344 18 C 2.872648 3.654401 3.424341 3.028769 3.528180 19 H 3.909549 4.567282 4.522063 4.041755 4.341154 20 H 2.959445 3.815253 3.254237 2.538346 2.801161 21 C 3.288051 4.209070 2.986186 3.647210 4.468821 22 H 4.366614 5.226469 4.038757 4.726948 5.457892 23 H 3.536361 4.585470 2.478762 3.549123 4.380863 16 17 18 19 20 16 O 0.000000 17 O 2.230253 0.000000 18 C 4.164141 3.433381 0.000000 19 H 5.171547 4.486100 1.127963 0.000000 20 H 3.979247 2.849624 1.122395 1.795628 0.000000 21 C 3.373388 3.550981 1.529237 2.164444 2.202501 22 H 4.239090 4.610501 2.166730 2.234990 2.903489 23 H 2.565596 3.036661 2.194889 2.911444 2.337052 21 22 23 21 C 0.000000 22 H 1.127823 0.000000 23 H 1.123119 1.799276 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168554 1.412364 0.236163 2 6 0 -1.607534 -1.242388 0.029151 3 6 0 -2.386594 -0.402333 -0.740206 4 6 0 -2.176314 0.971787 -0.624938 5 1 0 -0.812576 2.454667 0.204077 6 1 0 -1.526754 -2.319896 -0.187922 7 1 0 -3.031038 -0.800610 -1.537255 8 1 0 -2.654118 1.663335 -1.333817 9 6 0 0.248089 -0.638752 -1.125883 10 1 0 -0.169624 -1.220681 -1.955664 11 6 0 0.376618 0.772308 -1.068402 12 1 0 0.188723 1.470187 -1.894011 13 6 0 1.318900 -1.222253 -0.283769 14 6 0 1.572477 1.035433 -0.207949 15 8 0 2.096459 2.043095 0.239394 16 8 0 1.600024 -2.345170 0.105446 17 8 0 2.148973 -0.184907 0.182581 18 6 0 -0.901103 0.676783 1.502669 19 1 0 -1.607263 1.075384 2.286733 20 1 0 0.132557 0.901132 1.878147 21 6 0 -1.133485 -0.829220 1.374133 22 1 0 -1.929020 -1.129645 2.114981 23 1 0 -0.209524 -1.400390 1.659540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2236743 0.8676111 0.6716648 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6518205661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997001 -0.040239 0.004318 0.065961 Ang= -8.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.462875854914E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116983 0.004442000 -0.005259150 2 6 0.007930124 -0.011290990 0.000115396 3 6 -0.006042160 0.001226495 -0.001192891 4 6 0.004846931 0.005581105 -0.003144576 5 1 -0.000738266 0.004340927 0.002284465 6 1 -0.002200778 0.000967981 0.000805992 7 1 -0.000397272 0.000207441 -0.000086019 8 1 0.000313863 0.000831213 0.000506602 9 6 -0.003395027 0.003833781 -0.007539261 10 1 0.002038811 0.002813986 0.001974671 11 6 0.001189355 -0.019889373 0.000530357 12 1 -0.003883840 0.002837531 0.006955899 13 6 -0.002185627 0.000423455 0.002862015 14 6 0.000763281 0.004988560 0.004436034 15 8 0.000052857 -0.000321247 -0.002674590 16 8 -0.000278633 -0.001330868 -0.002230204 17 8 0.002594631 0.001191771 0.002544082 18 6 -0.004048085 -0.003157390 0.001911957 19 1 0.000095335 0.000358451 -0.001609788 20 1 -0.000714856 -0.002430777 -0.001223712 21 6 0.003396659 0.004862685 0.001504317 22 1 0.000056574 -0.000725848 -0.000276597 23 1 0.000489139 0.000239111 -0.001194998 ------------------------------------------------------------------- Cartesian Forces: Max 0.019889373 RMS 0.004009636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008756720 RMS 0.002152906 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 --- -0.21669 0.00220 0.00303 0.00538 0.00899 Eigenvalues --- 0.01035 0.01221 0.01282 0.01454 0.01536 Eigenvalues --- 0.01758 0.02054 0.02304 0.02445 0.02748 Eigenvalues --- 0.03654 0.03892 0.04071 0.04480 0.04509 Eigenvalues --- 0.04861 0.05019 0.05280 0.05859 0.06367 Eigenvalues --- 0.07288 0.07903 0.08604 0.08782 0.08939 Eigenvalues --- 0.09117 0.09787 0.10511 0.11259 0.13338 Eigenvalues --- 0.16046 0.16499 0.18200 0.18731 0.22372 Eigenvalues --- 0.23588 0.26110 0.29398 0.31077 0.33231 Eigenvalues --- 0.33818 0.35067 0.35342 0.35440 0.36650 Eigenvalues --- 0.37916 0.38245 0.39375 0.39798 0.40480 Eigenvalues --- 0.41259 0.44145 0.45302 0.50738 0.53242 Eigenvalues --- 0.63277 0.95545 0.97656 Eigenvectors required to have negative eigenvalues: A26 A22 R5 D41 R13 1 0.32099 0.31937 -0.28993 0.28745 -0.27178 R7 R1 D51 R3 R9 1 0.25572 -0.25468 -0.23820 0.22375 0.18947 RFO step: Lambda0=2.172821214D-05 Lambda=-6.75585834D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06743648 RMS(Int)= 0.00192453 Iteration 2 RMS(Cart)= 0.00234465 RMS(Int)= 0.00077990 Iteration 3 RMS(Cart)= 0.00000465 RMS(Int)= 0.00077989 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63966 -0.00333 0.00000 -0.00496 -0.00506 2.63460 R2 2.08226 0.00144 0.00000 0.00111 0.00111 2.08337 R3 4.77439 -0.00482 0.00000 -0.16226 -0.16158 4.61280 R4 2.81350 0.00002 0.00000 -0.00239 -0.00242 2.81108 R5 2.60792 0.00876 0.00000 0.02072 0.02005 2.62797 R6 2.08270 0.00007 0.00000 0.00005 0.00005 2.08275 R7 4.63178 0.00010 0.00000 -0.01477 -0.01543 4.61634 R8 2.80572 0.00138 0.00000 0.00737 0.00729 2.81301 R9 2.63596 0.00571 0.00000 0.00588 0.00507 2.64102 R10 2.07803 0.00038 0.00000 -0.00011 -0.00011 2.07792 R11 2.07788 0.00013 0.00000 0.00007 0.00007 2.07795 R12 2.07152 -0.00432 0.00000 -0.00669 -0.00617 2.06536 R13 2.67976 -0.00772 0.00000 -0.01343 -0.01187 2.66789 R14 2.80054 0.00083 0.00000 0.01075 0.01046 2.81100 R15 2.07351 0.00432 0.00000 -0.00927 -0.00868 2.06483 R16 2.82809 0.00004 0.00000 -0.01523 -0.01459 2.81350 R17 2.30784 0.00008 0.00000 -0.00125 -0.00125 2.30658 R18 2.66082 0.00298 0.00000 0.00489 0.00414 2.66496 R19 2.30675 0.00019 0.00000 -0.00018 -0.00018 2.30657 R20 2.65511 0.00049 0.00000 0.00720 0.00697 2.66208 R21 2.13154 -0.00093 0.00000 -0.00246 -0.00246 2.12908 R22 2.12102 0.00000 0.00000 0.00248 0.00248 2.12350 R23 2.88984 -0.00281 0.00000 0.00333 0.00318 2.89302 R24 2.13128 -0.00040 0.00000 -0.00227 -0.00227 2.12900 R25 2.12239 0.00003 0.00000 0.00083 0.00083 2.12322 A1 2.11003 -0.00106 0.00000 -0.00249 -0.00324 2.10679 A2 1.44551 0.00113 0.00000 -0.00179 -0.00178 1.44373 A3 2.09228 0.00146 0.00000 -0.00362 -0.00374 2.08854 A4 1.34923 0.00443 0.00000 0.05641 0.05745 1.40668 A5 2.01982 -0.00031 0.00000 0.00228 0.00306 2.02288 A6 2.25496 -0.00663 0.00000 -0.04553 -0.04690 2.20806 A7 2.12550 -0.00076 0.00000 -0.01470 -0.01603 2.10947 A8 1.44480 0.00132 0.00000 -0.00269 -0.00350 1.44130 A9 2.11281 -0.00213 0.00000 -0.02429 -0.02388 2.08893 A10 1.37573 -0.00082 0.00000 0.02411 0.02404 1.39977 A11 2.01206 0.00267 0.00000 0.01701 0.01418 2.02624 A12 2.14575 0.00006 0.00000 0.05546 0.05567 2.20142 A13 2.05837 0.00013 0.00000 0.00730 0.00685 2.06522 A14 2.11115 -0.00001 0.00000 -0.00494 -0.00473 2.10642 A15 2.10022 -0.00016 0.00000 -0.00200 -0.00188 2.09834 A16 2.06056 -0.00176 0.00000 0.00198 0.00203 2.06258 A17 2.10896 0.00054 0.00000 -0.00058 -0.00073 2.10823 A18 2.09530 0.00122 0.00000 0.00341 0.00314 2.09843 A19 2.20614 0.00168 0.00000 -0.00817 -0.00715 2.19899 A20 2.09030 -0.00012 0.00000 0.00714 0.00547 2.09577 A21 1.87891 -0.00109 0.00000 -0.01262 -0.01254 1.86637 A22 1.17588 -0.00329 0.00000 -0.06732 -0.06782 1.10806 A23 2.19797 -0.00354 0.00000 -0.00491 -0.00798 2.18999 A24 1.84490 0.00392 0.00000 0.02347 0.02181 1.86670 A25 2.04611 0.00119 0.00000 0.05250 0.05039 2.09650 A26 0.98007 0.00451 0.00000 0.11890 0.11980 1.09988 A27 2.35952 -0.00059 0.00000 -0.00553 -0.00527 2.35425 A28 1.90085 0.00054 0.00000 0.00407 0.00327 1.90412 A29 2.02211 0.00006 0.00000 0.00233 0.00260 2.02471 A30 2.34458 0.00021 0.00000 0.00911 0.00864 2.35323 A31 1.91237 -0.00164 0.00000 -0.00928 -0.00876 1.90360 A32 2.02528 0.00148 0.00000 0.00146 0.00097 2.02625 A33 1.88173 -0.00165 0.00000 0.00262 0.00161 1.88334 A34 1.87995 -0.00227 0.00000 -0.00878 -0.00861 1.87135 A35 1.92971 -0.00010 0.00000 -0.00007 -0.00019 1.92952 A36 1.96899 0.00305 0.00000 0.00949 0.00922 1.97821 A37 1.84770 0.00117 0.00000 0.00537 0.00539 1.85309 A38 1.88736 0.00096 0.00000 0.01332 0.01342 1.90078 A39 1.94433 -0.00289 0.00000 -0.01886 -0.01874 1.92559 A40 1.98091 -0.00049 0.00000 0.00172 0.00140 1.98230 A41 1.87100 0.00078 0.00000 0.00233 0.00219 1.87319 A42 1.92981 -0.00061 0.00000 -0.00341 -0.00313 1.92668 A43 1.89052 -0.00010 0.00000 0.00602 0.00635 1.89687 A44 1.93313 0.00036 0.00000 -0.00862 -0.00878 1.92435 A45 1.85240 0.00012 0.00000 0.00273 0.00270 1.85510 D1 2.90761 0.00114 0.00000 0.02906 0.02879 2.93639 D2 -0.02929 0.00104 0.00000 0.00221 0.00232 -0.02697 D3 1.67681 -0.00537 0.00000 -0.03915 -0.04046 1.63635 D4 -1.26009 -0.00547 0.00000 -0.06600 -0.06693 -1.32701 D5 -0.61789 0.00136 0.00000 0.01800 0.01783 -0.60006 D6 2.72840 0.00126 0.00000 -0.00885 -0.00864 2.71976 D7 -1.96591 -0.00044 0.00000 0.03826 0.03726 -1.92866 D8 2.15345 0.00243 0.00000 0.05741 0.05626 2.20971 D9 0.18151 0.00001 0.00000 0.01449 0.01476 0.19628 D10 -1.49413 -0.00113 0.00000 -0.02620 -0.02588 -1.52000 D11 2.77782 -0.00119 0.00000 -0.02760 -0.02735 2.75047 D12 0.58750 0.00039 0.00000 -0.00978 -0.00936 0.57814 D13 1.28267 -0.00111 0.00000 -0.03764 -0.03758 1.24509 D14 -0.72857 -0.00117 0.00000 -0.03904 -0.03905 -0.76762 D15 -2.91889 0.00042 0.00000 -0.02122 -0.02106 -2.93995 D16 2.93175 0.00120 0.00000 0.01845 0.01807 2.94982 D17 0.92051 0.00114 0.00000 0.01705 0.01660 0.93711 D18 -1.26981 0.00273 0.00000 0.03488 0.03458 -1.23522 D19 -2.86082 -0.00041 0.00000 -0.06106 -0.05955 -2.92037 D20 0.10590 -0.00069 0.00000 -0.05894 -0.05819 0.04771 D21 -1.60346 -0.00025 0.00000 -0.02853 -0.02759 -1.63105 D22 1.36326 -0.00053 0.00000 -0.02641 -0.02622 1.33703 D23 0.56605 0.00012 0.00000 0.02979 0.03005 0.59609 D24 -2.75042 -0.00016 0.00000 0.03191 0.03142 -2.71901 D25 1.86509 0.00214 0.00000 0.06250 0.06261 1.92770 D26 -2.24542 0.00113 0.00000 0.04083 0.04008 -2.20533 D27 -0.27321 0.00381 0.00000 0.07942 0.07938 -0.19383 D28 -0.54331 0.00022 0.00000 -0.02126 -0.02101 -0.56432 D29 1.54343 0.00033 0.00000 -0.01115 -0.01075 1.53268 D30 -2.72791 0.00059 0.00000 -0.00838 -0.00794 -2.73585 D31 2.86603 0.00119 0.00000 0.06842 0.06879 2.93482 D32 -1.33041 0.00130 0.00000 0.07854 0.07905 -1.25136 D33 0.68143 0.00157 0.00000 0.08131 0.08186 0.76329 D34 1.24460 0.00043 0.00000 -0.00228 -0.00382 1.24078 D35 -2.95185 0.00054 0.00000 0.00784 0.00644 -2.94541 D36 -0.94000 0.00080 0.00000 0.01061 0.00925 -0.93076 D37 0.02735 -0.00110 0.00000 -0.02842 -0.02877 -0.00142 D38 2.96590 -0.00108 0.00000 -0.00227 -0.00293 2.96298 D39 -2.94051 -0.00084 0.00000 -0.03021 -0.02983 -2.97034 D40 -0.00196 -0.00082 0.00000 -0.00406 -0.00398 -0.00594 D41 -1.92472 -0.00043 0.00000 -0.02104 -0.02044 -1.94515 D42 1.76070 -0.00119 0.00000 0.01429 0.01525 1.77595 D43 -0.13853 0.00184 0.00000 0.12613 0.12541 -0.01312 D44 -2.62159 -0.00151 0.00000 -0.00119 -0.00052 -2.62211 D45 2.51225 0.00266 0.00000 0.09923 0.09799 2.61024 D46 0.02918 -0.00069 0.00000 -0.02809 -0.02794 0.00124 D47 -0.58109 0.00245 0.00000 0.06098 0.06093 -0.52016 D48 2.60442 0.00230 0.00000 0.03439 0.03405 2.63847 D49 3.01280 0.00107 0.00000 0.09035 0.09019 3.10298 D50 -0.08488 0.00092 0.00000 0.06376 0.06330 -0.02158 D51 2.01596 0.00135 0.00000 -0.06172 -0.06071 1.95525 D52 -1.84986 0.00561 0.00000 0.06578 0.06729 -1.78257 D53 -3.05536 -0.00114 0.00000 -0.05056 -0.04965 -3.10501 D54 0.03570 0.00028 0.00000 -0.01641 -0.01620 0.01950 D55 0.67732 -0.00192 0.00000 -0.14047 -0.14230 0.53503 D56 -2.51481 -0.00050 0.00000 -0.10632 -0.10885 -2.62366 D57 0.10668 -0.00079 0.00000 -0.07300 -0.07289 0.03379 D58 -3.00052 -0.00089 0.00000 -0.09359 -0.09385 -3.09438 D59 -0.08887 0.00045 0.00000 0.05625 0.05588 -0.03299 D60 3.01250 0.00156 0.00000 0.08376 0.08261 3.09511 D61 -0.02449 0.00112 0.00000 0.01593 0.01549 -0.00900 D62 -2.10006 0.00051 0.00000 0.00785 0.00752 -2.09254 D63 2.15833 0.00022 0.00000 0.00582 0.00546 2.16379 D64 2.05284 0.00079 0.00000 0.01960 0.01950 2.07233 D65 -0.02273 0.00017 0.00000 0.01152 0.01152 -0.01121 D66 -2.04753 -0.00011 0.00000 0.00949 0.00946 -2.03806 D67 -2.20687 0.00117 0.00000 0.02355 0.02342 -2.18346 D68 2.00074 0.00055 0.00000 0.01547 0.01545 2.01618 D69 -0.02405 0.00027 0.00000 0.01345 0.01339 -0.01067 Item Value Threshold Converged? Maximum Force 0.008757 0.000015 NO RMS Force 0.002153 0.000010 NO Maximum Displacement 0.220955 0.000060 NO RMS Displacement 0.067846 0.000040 NO Predicted change in Energy=-4.156390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.126278 5.764685 -2.128788 2 6 0 -4.431929 3.528538 -1.309954 3 6 0 -5.174084 4.542461 -1.905863 4 6 0 -4.504198 5.693778 -2.328852 5 1 0 -2.527248 6.554669 -2.611002 6 1 0 -4.867136 2.528733 -1.149617 7 1 0 -6.224165 4.377997 -2.187591 8 1 0 -5.021860 6.438710 -2.950326 9 6 0 -3.418122 3.049318 -3.186383 10 1 0 -4.358158 2.671445 -3.596335 11 6 0 -2.739297 4.214321 -3.604841 12 1 0 -3.063523 4.884435 -4.404674 13 6 0 -2.385151 2.099837 -2.692254 14 6 0 -1.288103 3.979516 -3.369163 15 8 0 -0.274330 4.643762 -3.513614 16 8 0 -2.406972 0.985308 -2.195068 17 8 0 -1.110828 2.684645 -2.843468 18 6 0 -2.524552 5.138876 -0.920844 19 1 0 -2.564942 5.903139 -0.094020 20 1 0 -1.435759 4.919235 -1.091170 21 6 0 -3.257021 3.874576 -0.463947 22 1 0 -3.634787 4.035582 0.585169 23 1 0 -2.543091 3.008535 -0.412398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715800 0.000000 3 C 2.395211 1.390662 0.000000 4 C 1.394172 2.394085 1.397569 0.000000 5 H 1.102471 3.804998 3.398815 2.174643 0.000000 6 H 3.802729 1.102145 2.172838 3.397033 4.880460 7 H 3.394593 2.168855 1.099586 2.170143 4.310960 8 H 2.173124 3.392336 2.170216 1.099603 2.520253 9 C 2.928635 2.185965 2.636781 2.984643 3.662268 10 H 3.638593 2.442865 2.650308 3.280600 4.404832 11 C 2.175343 2.932884 2.987037 2.632834 2.551453 12 H 2.440991 3.645310 3.288688 2.653227 2.508891 13 C 3.781254 2.853286 3.789851 4.187940 4.457839 14 C 2.846796 3.785151 4.190346 3.790014 2.956637 15 O 3.362711 4.835853 5.157782 4.516412 3.089000 16 O 4.833657 3.369258 4.515959 5.156157 5.586166 17 O 3.749594 3.754136 4.565154 4.564502 4.127636 18 C 1.487561 2.526397 2.888943 2.491867 2.204793 19 H 2.115313 3.256205 3.455697 2.966314 2.600213 20 H 2.156221 3.310430 3.844575 3.398101 2.485132 21 C 2.522162 1.488583 2.490044 2.888394 3.510743 22 H 3.257905 2.117551 2.971801 3.463671 4.217577 23 H 3.298858 2.154929 3.391974 3.837873 4.172431 6 7 8 9 10 6 H 0.000000 7 H 2.517676 0.000000 8 H 4.307484 2.504764 0.000000 9 C 2.553247 3.261419 3.757084 0.000000 10 H 2.503169 2.894626 3.879447 1.092939 0.000000 11 C 3.660196 3.765593 3.253673 1.411787 2.236347 12 H 4.404287 3.893789 2.892400 2.231060 2.688274 13 C 2.953630 4.492518 5.083764 1.487517 2.244294 14 C 4.454282 5.091130 4.490434 2.331449 3.344830 15 O 5.581729 6.101599 5.106680 3.540164 4.535915 16 O 3.086671 5.106991 6.094887 2.503051 2.934917 17 O 4.123504 5.426217 5.422232 2.360970 3.333487 18 C 3.514667 3.983807 3.470578 3.208954 4.075362 19 H 4.219123 4.483192 3.805492 4.293591 5.091727 20 H 4.182376 4.942055 4.315714 3.437480 4.457446 21 C 2.207692 3.468186 3.983908 2.849327 3.531555 22 H 2.607443 3.809242 4.494299 3.904391 4.457478 23 H 2.484932 4.310108 4.934722 2.909010 3.680429 11 12 13 14 15 11 C 0.000000 12 H 1.092661 0.000000 13 C 2.330082 3.338647 0.000000 14 C 1.488839 2.245724 2.279236 0.000000 15 O 2.503758 2.937943 3.406135 1.220584 0.000000 16 O 3.538987 4.529527 1.220592 3.405239 4.435201 17 O 2.360405 3.330084 1.410236 1.408714 2.233151 18 C 2.846886 3.534445 3.520381 2.977782 3.468587 19 H 3.899791 4.457362 4.609583 4.007144 4.304249 20 H 2.917989 3.691901 3.378435 2.468629 2.700563 21 C 3.201356 4.072663 2.979129 3.511116 4.334578 22 H 4.288360 5.093665 4.006270 4.598566 5.335033 23 H 3.418203 4.441635 2.459354 3.355632 4.175978 16 17 18 19 20 16 O 0.000000 17 O 2.233418 0.000000 18 C 4.346217 3.423208 0.000000 19 H 5.350180 4.475781 1.126662 0.000000 20 H 4.199718 2.858238 1.123710 1.799286 0.000000 21 C 3.473793 3.418217 1.530921 2.175061 2.191283 22 H 4.305975 4.466649 2.172085 2.256909 2.902875 23 H 2.699980 2.840138 2.190254 2.912143 2.310345 21 22 23 21 C 0.000000 22 H 1.126621 0.000000 23 H 1.123557 1.800490 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377259 1.357072 0.124545 2 6 0 -1.381327 -1.358694 0.137461 3 6 0 -2.300629 -0.703451 -0.674623 4 6 0 -2.299807 0.694089 -0.683586 5 1 0 -1.205347 2.440130 0.011086 6 1 0 -1.200110 -2.440298 0.027837 7 1 0 -2.896415 -1.261382 -1.411400 8 1 0 -2.890512 1.243298 -1.430957 9 6 0 0.302277 -0.708499 -1.095896 10 1 0 -0.046165 -1.351312 -1.908236 11 6 0 0.300506 0.703287 -1.096023 12 1 0 -0.040966 1.336938 -1.918088 13 6 0 1.438625 -1.140289 -0.238588 14 6 0 1.437722 1.138947 -0.239530 15 8 0 1.873392 2.217926 0.129009 16 8 0 1.876697 -2.217273 0.132952 17 8 0 2.116582 0.000736 0.238069 18 6 0 -0.995146 0.772540 1.437995 19 1 0 -1.744145 1.137844 2.196231 20 1 0 0.003596 1.166582 1.769611 21 6 0 -0.991035 -0.758369 1.442513 22 1 0 -1.730486 -1.118967 2.212224 23 1 0 0.013618 -1.143738 1.765848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2177964 0.8746123 0.6721141 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8802970965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998153 0.034045 -0.002900 -0.050225 Ang= 6.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500356809392E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001147646 0.000358963 -0.001214282 2 6 0.002023007 -0.001296195 0.000045551 3 6 -0.001915040 0.000444548 -0.000839173 4 6 0.001656540 0.000674109 -0.000438224 5 1 -0.000417385 0.000236061 0.000273293 6 1 -0.000456022 0.000414407 0.000846780 7 1 -0.000177489 0.000071395 -0.000139810 8 1 0.000054289 0.000133938 0.000200730 9 6 0.002549973 0.001929649 -0.002469682 10 1 -0.000305348 0.000827045 0.001123084 11 6 -0.001239526 -0.004353983 -0.001138535 12 1 -0.000293590 0.001256588 0.001102440 13 6 0.000223913 0.000411581 0.001840370 14 6 -0.000370276 0.001015200 0.001607505 15 8 0.000019556 -0.000297346 -0.000990296 16 8 -0.000000357 -0.000362851 -0.000972055 17 8 -0.000553012 0.000229800 0.001421804 18 6 -0.002303763 -0.004788303 0.002250537 19 1 -0.000007567 -0.000360655 -0.000095944 20 1 -0.000595561 -0.000807617 -0.000641933 21 6 0.003014071 0.004178987 -0.000680608 22 1 0.000040939 -0.000263049 -0.000298982 23 1 0.000200293 0.000347729 -0.000792569 ------------------------------------------------------------------- Cartesian Forces: Max 0.004788303 RMS 0.001403474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005901203 RMS 0.000787764 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21944 -0.00594 0.00269 0.00664 0.00809 Eigenvalues --- 0.00954 0.01198 0.01275 0.01431 0.01550 Eigenvalues --- 0.01630 0.02027 0.02305 0.02452 0.02782 Eigenvalues --- 0.03722 0.03936 0.04207 0.04502 0.04520 Eigenvalues --- 0.04854 0.05241 0.05320 0.05928 0.06560 Eigenvalues --- 0.07558 0.08388 0.08577 0.08832 0.08950 Eigenvalues --- 0.09151 0.09868 0.10678 0.11291 0.13687 Eigenvalues --- 0.16138 0.16510 0.18521 0.18835 0.23420 Eigenvalues --- 0.23724 0.26481 0.30049 0.31141 0.33466 Eigenvalues --- 0.33970 0.35119 0.35381 0.35490 0.36747 Eigenvalues --- 0.38171 0.38485 0.39376 0.39804 0.40625 Eigenvalues --- 0.41559 0.44562 0.45333 0.50758 0.53525 Eigenvalues --- 0.63492 0.95556 0.97667 Eigenvectors required to have negative eigenvalues: A22 A26 R5 D41 R13 1 0.32710 0.32525 -0.28867 0.28618 -0.26711 R7 R1 D51 R3 R9 1 0.25907 -0.25260 -0.23130 0.22453 0.18879 RFO step: Lambda0=4.757410948D-06 Lambda=-7.11944902D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.961 Iteration 1 RMS(Cart)= 0.07058158 RMS(Int)= 0.00287408 Iteration 2 RMS(Cart)= 0.00384598 RMS(Int)= 0.00107665 Iteration 3 RMS(Cart)= 0.00000993 RMS(Int)= 0.00107662 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00107662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63460 -0.00133 0.00000 -0.01438 -0.01466 2.61995 R2 2.08337 -0.00018 0.00000 0.00188 0.00188 2.08525 R3 4.61280 -0.00087 0.00000 -0.07635 -0.07479 4.53801 R4 2.81108 0.00074 0.00000 0.01751 0.01870 2.82978 R5 2.62797 0.00188 0.00000 0.01350 0.01348 2.64145 R6 2.08275 -0.00007 0.00000 0.00185 0.00185 2.08461 R7 4.61634 -0.00078 0.00000 -0.16103 -0.16257 4.45378 R8 2.81301 -0.00033 0.00000 0.00131 0.00036 2.81338 R9 2.64102 0.00036 0.00000 0.00065 0.00031 2.64133 R10 2.07792 0.00019 0.00000 -0.00076 -0.00076 2.07715 R11 2.07795 -0.00005 0.00000 -0.00156 -0.00156 2.07639 R12 2.06536 0.00015 0.00000 -0.00266 -0.00155 2.06380 R13 2.66789 -0.00265 0.00000 -0.01753 -0.01665 2.65124 R14 2.81100 0.00020 0.00000 0.00090 0.00169 2.81269 R15 2.06483 0.00072 0.00000 0.01425 0.01311 2.07794 R16 2.81350 -0.00019 0.00000 0.01881 0.01851 2.83200 R17 2.30658 -0.00006 0.00000 0.00030 0.00030 2.30689 R18 2.66496 -0.00066 0.00000 -0.00035 -0.00071 2.66425 R19 2.30657 -0.00003 0.00000 -0.00059 -0.00059 2.30598 R20 2.66208 0.00007 0.00000 0.00161 0.00061 2.66269 R21 2.12908 -0.00031 0.00000 -0.00596 -0.00596 2.12313 R22 2.12350 -0.00032 0.00000 0.00210 0.00210 2.12561 R23 2.89302 -0.00590 0.00000 -0.08832 -0.08801 2.80501 R24 2.12900 -0.00033 0.00000 -0.00465 -0.00465 2.12436 R25 2.12322 -0.00018 0.00000 0.00485 0.00485 2.12806 A1 2.10679 -0.00048 0.00000 -0.03468 -0.03542 2.07137 A2 1.44373 0.00075 0.00000 0.03448 0.03354 1.47727 A3 2.08854 0.00032 0.00000 0.01804 0.01735 2.10589 A4 1.40668 0.00020 0.00000 -0.00108 -0.00007 1.40662 A5 2.02288 0.00023 0.00000 -0.00961 -0.01070 2.01218 A6 2.20806 -0.00143 0.00000 0.01703 0.01646 2.22452 A7 2.10947 -0.00031 0.00000 -0.04272 -0.04409 2.06538 A8 1.44130 0.00046 0.00000 0.00906 0.00992 1.45122 A9 2.08893 0.00047 0.00000 0.04042 0.04105 2.12998 A10 1.39977 0.00048 0.00000 0.06028 0.06232 1.46209 A11 2.02624 -0.00014 0.00000 -0.01446 -0.01431 2.01193 A12 2.20142 -0.00120 0.00000 -0.04570 -0.04698 2.15444 A13 2.06522 -0.00102 0.00000 -0.02371 -0.02360 2.04161 A14 2.10642 0.00066 0.00000 0.01564 0.01533 2.12175 A15 2.09834 0.00037 0.00000 0.01391 0.01344 2.11178 A16 2.06258 -0.00048 0.00000 -0.01362 -0.01390 2.04868 A17 2.10823 0.00013 0.00000 0.00931 0.00897 2.11720 A18 2.09843 0.00037 0.00000 0.01147 0.01114 2.10958 A19 2.19899 -0.00083 0.00000 0.05584 0.05492 2.25391 A20 2.09577 0.00058 0.00000 -0.00375 -0.01067 2.08510 A21 1.86637 0.00056 0.00000 0.01689 0.01467 1.88103 A22 1.10806 -0.00131 0.00000 0.10630 0.10374 1.21181 A23 2.18999 -0.00001 0.00000 0.07308 0.07245 2.26243 A24 1.86670 0.00001 0.00000 -0.01317 -0.01274 1.85396 A25 2.09650 0.00041 0.00000 -0.03453 -0.03496 2.06154 A26 1.09988 -0.00131 0.00000 -0.01580 -0.01720 1.08268 A27 2.35425 0.00004 0.00000 -0.00040 -0.00085 2.35340 A28 1.90412 -0.00024 0.00000 -0.00479 -0.00407 1.90005 A29 2.02471 0.00020 0.00000 0.00546 0.00501 2.02972 A30 2.35323 -0.00015 0.00000 -0.01072 -0.01051 2.34272 A31 1.90360 0.00007 0.00000 0.00564 0.00455 1.90815 A32 2.02625 0.00009 0.00000 0.00563 0.00582 2.03207 A33 1.88334 -0.00040 0.00000 -0.00176 -0.00318 1.88016 A34 1.87135 -0.00012 0.00000 0.00906 0.00755 1.87889 A35 1.92952 -0.00042 0.00000 -0.02051 -0.02135 1.90818 A36 1.97821 0.00107 0.00000 0.01219 0.01297 1.99118 A37 1.85309 0.00047 0.00000 -0.00346 -0.00260 1.85049 A38 1.90078 -0.00046 0.00000 0.04454 0.04369 1.94447 A39 1.92559 -0.00057 0.00000 -0.03979 -0.04020 1.88540 A40 1.98230 0.00004 0.00000 -0.01434 -0.01564 1.96666 A41 1.87319 0.00011 0.00000 0.02435 0.02417 1.89736 A42 1.92668 -0.00018 0.00000 -0.01470 -0.01501 1.91166 A43 1.89687 -0.00004 0.00000 0.04815 0.04838 1.94524 A44 1.92435 -0.00010 0.00000 -0.01949 -0.01983 1.90452 A45 1.85510 0.00019 0.00000 -0.02194 -0.02156 1.83355 D1 2.93639 0.00037 0.00000 0.07894 0.07786 3.01425 D2 -0.02697 0.00022 0.00000 0.03243 0.03179 0.00482 D3 1.63635 -0.00050 0.00000 0.04744 0.04785 1.68421 D4 -1.32701 -0.00066 0.00000 0.00093 0.00179 -1.32522 D5 -0.60006 0.00063 0.00000 0.00061 -0.00001 -0.60007 D6 2.71976 0.00048 0.00000 -0.04590 -0.04608 2.67369 D7 -1.92866 -0.00077 0.00000 -0.00672 -0.00648 -1.93514 D8 2.20971 -0.00001 0.00000 0.03893 0.03915 2.24886 D9 0.19628 -0.00020 0.00000 0.04894 0.04993 0.24621 D10 -1.52000 -0.00002 0.00000 -0.06980 -0.06960 -1.58960 D11 2.75047 -0.00029 0.00000 -0.06010 -0.05964 2.69083 D12 0.57814 -0.00002 0.00000 -0.00060 -0.00029 0.57785 D13 1.24509 0.00007 0.00000 -0.15041 -0.15070 1.09439 D14 -0.76762 -0.00020 0.00000 -0.14072 -0.14073 -0.90835 D15 -2.93995 0.00007 0.00000 -0.08122 -0.08139 -3.02134 D16 2.94982 -0.00031 0.00000 -0.14965 -0.14998 2.79984 D17 0.93711 -0.00058 0.00000 -0.13996 -0.14002 0.79709 D18 -1.23522 -0.00031 0.00000 -0.08046 -0.08067 -1.31590 D19 -2.92037 -0.00040 0.00000 -0.08685 -0.08553 -3.00590 D20 0.04771 -0.00031 0.00000 -0.04756 -0.04670 0.00101 D21 -1.63105 0.00058 0.00000 0.00495 0.00586 -1.62519 D22 1.33703 0.00067 0.00000 0.04423 0.04469 1.38172 D23 0.59609 -0.00044 0.00000 -0.03243 -0.03229 0.56381 D24 -2.71901 -0.00035 0.00000 0.00686 0.00654 -2.71246 D25 1.92770 0.00059 0.00000 -0.04794 -0.04750 1.88020 D26 -2.20533 0.00001 0.00000 -0.11161 -0.11013 -2.31547 D27 -0.19383 0.00000 0.00000 -0.09292 -0.09232 -0.28614 D28 -0.56432 0.00016 0.00000 0.01812 0.01848 -0.54584 D29 1.53268 0.00020 0.00000 0.08630 0.08675 1.61944 D30 -2.73585 0.00040 0.00000 0.06620 0.06657 -2.66928 D31 2.93482 0.00016 0.00000 0.07668 0.07691 3.01174 D32 -1.25136 0.00021 0.00000 0.14487 0.14519 -1.10617 D33 0.76329 0.00041 0.00000 0.12476 0.12501 0.88830 D34 1.24078 0.00032 0.00000 0.03237 0.03133 1.27211 D35 -2.94541 0.00037 0.00000 0.10055 0.09961 -2.84580 D36 -0.93076 0.00057 0.00000 0.08045 0.07943 -0.85133 D37 -0.00142 0.00014 0.00000 0.02731 0.02750 0.02608 D38 2.96298 0.00026 0.00000 0.07334 0.07314 3.03612 D39 -2.97034 0.00002 0.00000 -0.01199 -0.01131 -2.98165 D40 -0.00594 0.00014 0.00000 0.03404 0.03433 0.02839 D41 -1.94515 -0.00109 0.00000 0.04595 0.04966 -1.89549 D42 1.77595 -0.00196 0.00000 -0.10894 -0.10700 1.66895 D43 -0.01312 -0.00002 0.00000 -0.07233 -0.07213 -0.08524 D44 -2.62211 -0.00093 0.00000 -0.10377 -0.10608 -2.72819 D45 2.61024 0.00083 0.00000 0.05845 0.06152 2.67176 D46 0.00124 -0.00008 0.00000 0.02700 0.02757 0.02881 D47 -0.52016 0.00078 0.00000 0.18650 0.18551 -0.33465 D48 2.63847 0.00055 0.00000 0.16451 0.16256 2.80103 D49 3.10298 0.00049 0.00000 0.04432 0.04476 -3.13545 D50 -0.02158 0.00025 0.00000 0.02233 0.02181 0.00023 D51 1.95525 0.00100 0.00000 -0.02905 -0.02879 1.92646 D52 -1.78257 0.00188 0.00000 0.01802 0.01985 -1.76272 D53 -3.10501 -0.00032 0.00000 -0.11096 -0.11107 3.06711 D54 0.01950 -0.00013 0.00000 -0.06799 -0.06868 -0.04918 D55 0.53503 -0.00102 0.00000 -0.17925 -0.17868 0.35634 D56 -2.62366 -0.00083 0.00000 -0.13628 -0.13629 -2.75995 D57 0.03379 -0.00035 0.00000 -0.06519 -0.06504 -0.03126 D58 -3.09438 -0.00054 0.00000 -0.08247 -0.08315 3.10565 D59 -0.03299 0.00030 0.00000 0.08184 0.08242 0.04943 D60 3.09511 0.00044 0.00000 0.11559 0.11617 -3.07191 D61 -0.00900 0.00010 0.00000 -0.00574 -0.00597 -0.01497 D62 -2.09254 -0.00004 0.00000 -0.06065 -0.06105 -2.15359 D63 2.16379 -0.00019 0.00000 -0.05117 -0.05128 2.11252 D64 2.07233 0.00032 0.00000 0.04399 0.04454 2.11687 D65 -0.01121 0.00018 0.00000 -0.01093 -0.01054 -0.02175 D66 -2.03806 0.00003 0.00000 -0.00144 -0.00076 -2.03883 D67 -2.18346 0.00030 0.00000 0.04326 0.04290 -2.14056 D68 2.01618 0.00016 0.00000 -0.01165 -0.01218 2.00400 D69 -0.01067 0.00001 0.00000 -0.00217 -0.00241 -0.01308 Item Value Threshold Converged? Maximum Force 0.005901 0.000015 NO RMS Force 0.000788 0.000010 NO Maximum Displacement 0.306207 0.000060 NO RMS Displacement 0.071118 0.000040 NO Predicted change in Energy=-3.821412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.142993 5.701490 -2.155858 2 6 0 -4.468487 3.544508 -1.308802 3 6 0 -5.211985 4.548704 -1.935405 4 6 0 -4.513969 5.682305 -2.361291 5 1 0 -2.553845 6.527014 -2.590663 6 1 0 -4.968174 2.587763 -1.081123 7 1 0 -6.268943 4.402433 -2.199308 8 1 0 -5.014477 6.465422 -2.947411 9 6 0 -3.379055 3.075731 -3.188212 10 1 0 -4.344471 2.665370 -3.492014 11 6 0 -2.730662 4.237245 -3.634092 12 1 0 -3.018397 4.939541 -4.429772 13 6 0 -2.346035 2.170072 -2.615489 14 6 0 -1.270267 4.029238 -3.369752 15 8 0 -0.261474 4.671659 -3.612017 16 8 0 -2.360604 1.060386 -2.106944 17 8 0 -1.085352 2.792456 -2.720479 18 6 0 -2.543217 5.056132 -0.945009 19 1 0 -2.481778 5.835899 -0.138497 20 1 0 -1.482309 4.757198 -1.169375 21 6 0 -3.271352 3.849859 -0.478092 22 1 0 -3.593206 3.953182 0.594043 23 1 0 -2.570483 2.968493 -0.489443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.669646 0.000000 3 C 2.378706 1.397795 0.000000 4 C 1.386416 2.383271 1.397732 0.000000 5 H 1.103467 3.768867 3.377689 2.146680 0.000000 6 H 3.765852 1.103126 2.152796 3.379545 4.860596 7 H 3.385410 2.184188 1.099182 2.178128 4.297553 8 H 2.170853 3.393359 2.176459 1.098780 2.487122 9 C 2.831270 2.222341 2.664358 2.960753 3.598526 10 H 3.528014 2.356837 2.592790 3.226323 4.350984 11 C 2.121133 2.984442 3.023161 2.624577 2.522508 12 H 2.401411 3.713399 3.344614 2.658392 2.473500 13 C 3.649290 2.846280 3.786036 4.135255 4.361965 14 C 2.788739 3.835504 4.226622 3.777728 2.914350 15 O 3.388820 4.926888 5.228164 4.546365 3.120972 16 O 4.706843 3.354260 4.508676 5.105273 5.491388 17 O 3.607653 3.742194 4.553004 4.498407 4.015002 18 C 1.497455 2.474675 2.891485 2.506354 2.207211 19 H 2.127208 3.250707 3.512802 3.015660 2.548715 20 H 2.150048 3.226036 3.813233 3.386363 2.510079 21 C 2.501981 1.488775 2.525510 2.906612 3.484957 22 H 3.289563 2.133998 3.061568 3.545655 4.224598 23 H 3.251766 2.146057 3.400795 3.826974 4.132611 6 7 8 9 10 6 H 0.000000 7 H 2.497071 0.000000 8 H 4.303651 2.527700 0.000000 9 C 2.683885 3.330093 3.771285 0.000000 10 H 2.491470 2.896907 3.896908 1.092117 0.000000 11 C 3.774242 3.821691 3.263757 1.402974 2.257289 12 H 4.532763 3.978631 2.917197 2.268332 2.794586 13 C 3.066653 4.532753 5.067621 1.488409 2.237714 14 C 4.581505 5.147424 4.486922 2.321448 3.365384 15 O 5.735946 6.177209 5.123507 3.527876 4.550874 16 O 3.191333 5.143240 6.079789 2.503598 2.903467 17 O 4.219680 5.452822 5.383326 2.357985 3.351607 18 C 3.462917 3.985175 3.478913 3.106859 3.930329 19 H 4.197749 4.543609 3.834170 4.210035 4.976741 20 H 4.106761 4.909020 4.307627 3.240475 4.238203 21 C 2.199032 3.500497 3.997148 2.820572 3.411499 22 H 2.561463 3.894124 4.568726 3.888603 4.349565 23 H 2.498793 4.319540 4.923741 2.819334 3.500621 11 12 13 14 15 11 C 0.000000 12 H 1.099599 0.000000 13 C 2.336385 3.378409 0.000000 14 C 1.498631 2.237912 2.276552 0.000000 15 O 2.507208 2.888098 3.405349 1.220271 0.000000 16 O 3.544229 4.569033 1.220751 3.405526 4.439920 17 O 2.372583 3.356832 1.409860 1.409035 2.237190 18 C 2.817246 3.518943 3.340468 2.924772 3.530878 19 H 3.851859 4.416612 4.426308 3.895227 4.283754 20 H 2.811328 3.608740 3.087148 2.327348 2.732079 21 C 3.225329 4.106966 2.871648 3.521110 4.422240 22 H 4.324557 5.151895 3.877630 4.594943 5.413648 23 H 3.394732 4.428527 2.282087 3.333455 4.240609 16 17 18 19 20 16 O 0.000000 17 O 2.236685 0.000000 18 C 4.165264 3.225197 0.000000 19 H 5.166720 4.228379 1.123509 0.000000 20 H 3.913675 2.534504 1.124823 1.795896 0.000000 21 C 3.356156 3.305299 1.484347 2.164048 2.121746 22 H 4.145227 4.315400 2.165100 2.305756 2.865653 23 H 2.510225 2.685912 2.136942 2.890165 2.201339 21 22 23 21 C 0.000000 22 H 1.124161 0.000000 23 H 1.126123 1.785922 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209887 1.395009 0.228064 2 6 0 -1.527467 -1.251050 0.071462 3 6 0 -2.394184 -0.455613 -0.683463 4 6 0 -2.232814 0.929175 -0.583582 5 1 0 -0.984266 2.475164 0.228379 6 1 0 -1.546183 -2.342494 -0.087555 7 1 0 -3.082866 -0.893602 -1.419726 8 1 0 -2.811235 1.611634 -1.221544 9 6 0 0.224779 -0.624228 -1.143250 10 1 0 -0.248930 -1.242956 -1.908426 11 6 0 0.339649 0.772599 -1.079892 12 1 0 0.043859 1.534690 -1.815312 13 6 0 1.295492 -1.207393 -0.289519 14 6 0 1.523887 1.056145 -0.206349 15 8 0 2.109083 2.072537 0.130628 16 8 0 1.643954 -2.341013 -0.000186 17 8 0 2.045624 -0.158705 0.280796 18 6 0 -0.833933 0.662613 1.478914 19 1 0 -1.439662 1.093697 2.321250 20 1 0 0.241594 0.878386 1.727734 21 6 0 -0.998620 -0.809971 1.391395 22 1 0 -1.677874 -1.196484 2.199454 23 1 0 -0.005131 -1.304299 1.583156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2302398 0.8865741 0.6803158 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7463984112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998551 -0.031028 -0.011266 0.042497 Ang= -6.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.458119323165E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009471256 0.011903702 0.005119621 2 6 -0.014576548 0.002025015 0.003161496 3 6 0.007007366 -0.005129235 0.007006548 4 6 -0.007972063 0.000361324 0.000930349 5 1 0.002344064 -0.000424746 0.000023100 6 1 0.002495068 -0.002180718 -0.002334337 7 1 0.001104817 -0.000853743 -0.000193399 8 1 0.000167417 -0.000581208 -0.001455103 9 6 -0.004721307 -0.006133064 0.001064384 10 1 0.001468969 0.001116585 -0.004954654 11 6 0.006350085 -0.001109703 -0.000853517 12 1 -0.002344284 -0.005599996 0.002663796 13 6 -0.000416510 0.000723865 -0.004289429 14 6 -0.001041145 -0.000043760 -0.002324695 15 8 -0.000437295 -0.000285267 0.001113570 16 8 0.000565816 -0.000063712 -0.000383816 17 8 0.000618438 0.000523778 -0.001672186 18 6 0.014208790 0.020325519 -0.011899078 19 1 -0.001603839 0.000998114 0.001088180 20 1 0.003512053 0.003581442 0.000653904 21 6 -0.013320276 -0.018877314 0.003860889 22 1 -0.002249682 0.001931910 0.000492262 23 1 -0.000631188 -0.002208787 0.003182116 ------------------------------------------------------------------- Cartesian Forces: Max 0.020325519 RMS 0.005730845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031825821 RMS 0.003867613 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22589 -0.00471 0.00269 0.00790 0.00883 Eigenvalues --- 0.01060 0.01192 0.01328 0.01485 0.01550 Eigenvalues --- 0.01746 0.02048 0.02330 0.02442 0.02571 Eigenvalues --- 0.03709 0.03908 0.04316 0.04532 0.04637 Eigenvalues --- 0.04904 0.05288 0.05618 0.05942 0.06582 Eigenvalues --- 0.07600 0.08577 0.08842 0.08991 0.09023 Eigenvalues --- 0.09244 0.09985 0.11028 0.11345 0.13981 Eigenvalues --- 0.16294 0.16622 0.18765 0.19022 0.23859 Eigenvalues --- 0.24640 0.26734 0.31262 0.31779 0.33752 Eigenvalues --- 0.34218 0.35199 0.35466 0.35585 0.36951 Eigenvalues --- 0.38242 0.39093 0.39410 0.39808 0.40727 Eigenvalues --- 0.41797 0.45119 0.45627 0.50965 0.53585 Eigenvalues --- 0.63705 0.95565 0.97671 Eigenvectors required to have negative eigenvalues: A22 D41 A26 R5 R13 1 0.33733 0.29850 0.28879 -0.27956 -0.26365 R3 R1 R7 D51 R9 1 0.26133 -0.25010 0.24604 -0.23097 0.18403 RFO step: Lambda0=9.157397301D-04 Lambda=-8.73728972D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.08733348 RMS(Int)= 0.00403919 Iteration 2 RMS(Cart)= 0.00567701 RMS(Int)= 0.00185582 Iteration 3 RMS(Cart)= 0.00001511 RMS(Int)= 0.00185580 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00185580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61995 0.00791 0.00000 -0.00670 -0.00753 2.61241 R2 2.08525 0.00092 0.00000 -0.00186 -0.00186 2.08339 R3 4.53801 0.00437 0.00000 -0.13690 -0.13388 4.40413 R4 2.82978 -0.00261 0.00000 -0.01122 -0.01018 2.81960 R5 2.64145 -0.00825 0.00000 -0.02658 -0.02670 2.61475 R6 2.08461 0.00028 0.00000 -0.00048 -0.00048 2.08412 R7 4.45378 0.00831 0.00000 0.10661 0.10357 4.55735 R8 2.81338 0.00267 0.00000 0.00934 0.00773 2.82111 R9 2.64133 0.00391 0.00000 0.00669 0.00568 2.64701 R10 2.07715 -0.00090 0.00000 0.00059 0.00059 2.07774 R11 2.07639 0.00029 0.00000 0.00119 0.00119 2.07758 R12 2.06380 -0.00236 0.00000 0.00145 0.00415 2.06795 R13 2.65124 0.00133 0.00000 0.00245 0.00456 2.65580 R14 2.81269 -0.00113 0.00000 -0.00153 -0.00126 2.81143 R15 2.07794 -0.00315 0.00000 -0.00142 -0.00180 2.07614 R16 2.83200 -0.00257 0.00000 -0.01315 -0.01318 2.81882 R17 2.30689 -0.00011 0.00000 -0.00084 -0.00084 2.30605 R18 2.66425 0.00097 0.00000 0.00336 0.00302 2.66727 R19 2.30598 -0.00073 0.00000 -0.00018 -0.00018 2.30579 R20 2.66269 -0.00150 0.00000 0.00635 0.00611 2.66880 R21 2.12313 0.00139 0.00000 0.00424 0.00424 2.12736 R22 2.12561 0.00223 0.00000 -0.00103 -0.00103 2.12458 R23 2.80501 0.03183 0.00000 0.01344 0.01265 2.81766 R24 2.12436 0.00129 0.00000 0.00296 0.00296 2.12732 R25 2.12806 0.00130 0.00000 -0.00248 -0.00248 2.12558 A1 2.07137 0.00303 0.00000 0.02472 0.02458 2.09595 A2 1.47727 -0.00299 0.00000 -0.00027 -0.00090 1.47636 A3 2.10589 -0.00169 0.00000 -0.01853 -0.01803 2.08786 A4 1.40662 0.00296 0.00000 -0.01618 -0.01530 1.39132 A5 2.01218 -0.00105 0.00000 0.01292 0.01172 2.02390 A6 2.22452 0.00110 0.00000 -0.01371 -0.01417 2.21036 A7 2.06538 0.00216 0.00000 0.03325 0.03222 2.09760 A8 1.45122 -0.00093 0.00000 -0.05258 -0.05338 1.39785 A9 2.12998 -0.00362 0.00000 -0.02030 -0.01787 2.11211 A10 1.46209 -0.00103 0.00000 0.00041 0.00386 1.46595 A11 2.01193 0.00141 0.00000 -0.00302 -0.00423 2.00770 A12 2.15444 0.00304 0.00000 0.04328 0.03999 2.19443 A13 2.04161 0.00594 0.00000 0.00883 0.00806 2.04967 A14 2.12175 -0.00389 0.00000 -0.00074 -0.00036 2.12139 A15 2.11178 -0.00220 0.00000 -0.01078 -0.01075 2.10103 A16 2.04868 0.00206 0.00000 0.01061 0.00922 2.05791 A17 2.11720 -0.00090 0.00000 -0.00131 -0.00072 2.11648 A18 2.10958 -0.00133 0.00000 -0.01088 -0.01027 2.09930 A19 2.25391 0.00343 0.00000 -0.10031 -0.09805 2.15587 A20 2.08510 -0.00104 0.00000 0.05949 0.05029 2.13539 A21 1.88103 -0.00280 0.00000 -0.00537 -0.00708 1.87396 A22 1.21181 0.00772 0.00000 -0.09908 -0.10163 1.11017 A23 2.26243 -0.00190 0.00000 -0.03876 -0.04430 2.21813 A24 1.85396 0.00268 0.00000 0.01083 0.01083 1.86479 A25 2.06154 -0.00100 0.00000 0.06800 0.07033 2.13187 A26 1.08268 0.01193 0.00000 0.11027 0.11206 1.19474 A27 2.35340 0.00010 0.00000 -0.00167 -0.00191 2.35149 A28 1.90005 0.00097 0.00000 -0.00105 -0.00056 1.89949 A29 2.02972 -0.00107 0.00000 0.00272 0.00246 2.03217 A30 2.34272 0.00104 0.00000 0.00967 0.00969 2.35241 A31 1.90815 -0.00106 0.00000 -0.00634 -0.00637 1.90179 A32 2.03207 0.00001 0.00000 -0.00326 -0.00322 2.02886 A33 1.88016 0.00025 0.00000 0.00202 0.00172 1.88188 A34 1.87889 0.00066 0.00000 -0.00902 -0.00928 1.86962 A35 1.90818 0.00136 0.00000 0.00658 0.00589 1.91406 A36 1.99118 -0.00510 0.00000 -0.00203 -0.00204 1.98914 A37 1.85049 -0.00139 0.00000 0.01252 0.01292 1.86341 A38 1.94447 0.00184 0.00000 -0.03463 -0.03456 1.90991 A39 1.88540 0.00285 0.00000 0.02816 0.02776 1.91316 A40 1.96666 0.00147 0.00000 0.01072 0.00815 1.97481 A41 1.89736 -0.00169 0.00000 -0.02493 -0.02495 1.87241 A42 1.91166 -0.00023 0.00000 0.00350 0.00433 1.91599 A43 1.94524 0.00020 0.00000 -0.03115 -0.02957 1.91567 A44 1.90452 0.00014 0.00000 0.02023 0.01974 1.92426 A45 1.83355 0.00000 0.00000 0.02277 0.02273 1.85628 D1 3.01425 -0.00187 0.00000 -0.04579 -0.04657 2.96768 D2 0.00482 -0.00027 0.00000 -0.03158 -0.03146 -0.02664 D3 1.68421 -0.00285 0.00000 -0.02111 -0.02210 1.66210 D4 -1.32522 -0.00125 0.00000 -0.00691 -0.00699 -1.33222 D5 -0.60007 -0.00144 0.00000 0.00309 0.00232 -0.59775 D6 2.67369 0.00017 0.00000 0.01730 0.01743 2.69112 D7 -1.93514 0.00446 0.00000 0.02136 0.02300 -1.91213 D8 2.24886 0.00120 0.00000 -0.00759 -0.00602 2.24284 D9 0.24621 0.00007 0.00000 -0.00927 -0.00710 0.23911 D10 -1.58960 -0.00071 0.00000 0.08812 0.08819 -1.50141 D11 2.69083 -0.00013 0.00000 0.07482 0.07496 2.76579 D12 0.57785 -0.00134 0.00000 0.03510 0.03592 0.61376 D13 1.09439 0.00076 0.00000 0.13884 0.13887 1.23327 D14 -0.90835 0.00135 0.00000 0.12554 0.12564 -0.78272 D15 -3.02134 0.00014 0.00000 0.08582 0.08660 -2.93475 D16 2.79984 0.00462 0.00000 0.11927 0.11919 2.91903 D17 0.79709 0.00521 0.00000 0.10597 0.10595 0.90305 D18 -1.31590 0.00400 0.00000 0.06624 0.06692 -1.24898 D19 -3.00590 0.00154 0.00000 0.04553 0.04739 -2.95852 D20 0.00101 0.00015 0.00000 0.02230 0.02304 0.02405 D21 -1.62519 -0.00068 0.00000 0.00840 0.01103 -1.61416 D22 1.38172 -0.00207 0.00000 -0.01483 -0.01331 1.36841 D23 0.56381 0.00131 0.00000 0.01913 0.01980 0.58361 D24 -2.71246 -0.00008 0.00000 -0.00410 -0.00454 -2.71701 D25 1.88020 -0.00066 0.00000 0.14181 0.14075 2.02095 D26 -2.31547 0.00194 0.00000 0.18602 0.18451 -2.13096 D27 -0.28614 0.00356 0.00000 0.19148 0.19099 -0.09515 D28 -0.54584 -0.00038 0.00000 0.02293 0.02251 -0.52333 D29 1.61944 -0.00035 0.00000 -0.02798 -0.02738 1.59206 D30 -2.66928 -0.00139 0.00000 -0.01261 -0.01176 -2.68104 D31 3.01174 -0.00083 0.00000 -0.01118 -0.01233 2.99941 D32 -1.10617 -0.00079 0.00000 -0.06209 -0.06222 -1.16838 D33 0.88830 -0.00184 0.00000 -0.04672 -0.04660 0.84170 D34 1.27211 -0.00230 0.00000 -0.03507 -0.03841 1.23370 D35 -2.84580 -0.00227 0.00000 -0.08598 -0.08830 -2.93409 D36 -0.85133 -0.00331 0.00000 -0.07061 -0.07268 -0.92401 D37 0.02608 -0.00119 0.00000 -0.03377 -0.03337 -0.00729 D38 3.03612 -0.00276 0.00000 -0.04715 -0.04758 2.98854 D39 -2.98165 0.00033 0.00000 -0.01150 -0.01015 -2.99180 D40 0.02839 -0.00123 0.00000 -0.02488 -0.02436 0.00402 D41 -1.89549 0.00736 0.00000 -0.07399 -0.06898 -1.96447 D42 1.66895 0.00943 0.00000 0.07131 0.07529 1.74424 D43 -0.08524 0.00066 0.00000 0.18403 0.17951 0.09427 D44 -2.72819 0.00113 0.00000 0.07243 0.06841 -2.65978 D45 2.67176 -0.00108 0.00000 0.06764 0.06856 2.74032 D46 0.02881 -0.00060 0.00000 -0.04396 -0.04254 -0.01374 D47 -0.33465 0.00020 0.00000 -0.08821 -0.09145 -0.42610 D48 2.80103 0.00000 0.00000 -0.08765 -0.09387 2.70716 D49 -3.13545 0.00053 0.00000 0.05464 0.05619 -3.07925 D50 0.00023 0.00032 0.00000 0.05520 0.05378 0.05401 D51 1.92646 -0.00456 0.00000 -0.10805 -0.10627 1.82019 D52 -1.76272 -0.00429 0.00000 -0.00331 -0.00006 -1.76278 D53 3.06711 0.00021 0.00000 0.02307 0.02450 3.09160 D54 -0.04918 0.00072 0.00000 0.01964 0.01836 -0.03082 D55 0.35634 0.00109 0.00000 -0.03967 -0.04230 0.31404 D56 -2.75995 0.00160 0.00000 -0.04310 -0.04844 -2.80838 D57 -0.03126 0.00015 0.00000 -0.04202 -0.04177 -0.07303 D58 3.10565 0.00000 0.00000 -0.04159 -0.04370 3.06195 D59 0.04943 -0.00058 0.00000 0.01456 0.01515 0.06459 D60 -3.07191 -0.00020 0.00000 0.01159 0.01007 -3.06184 D61 -0.01497 0.00029 0.00000 -0.04631 -0.04704 -0.06200 D62 -2.15359 0.00128 0.00000 0.00169 0.00081 -2.15279 D63 2.11252 0.00109 0.00000 -0.02037 -0.02136 2.09116 D64 2.11687 -0.00120 0.00000 -0.08658 -0.08626 2.03061 D65 -0.02175 -0.00021 0.00000 -0.03858 -0.03842 -0.06017 D66 -2.03883 -0.00040 0.00000 -0.06064 -0.06058 -2.09941 D67 -2.14056 -0.00016 0.00000 -0.07387 -0.07396 -2.21452 D68 2.00400 0.00083 0.00000 -0.02586 -0.02612 1.97788 D69 -0.01308 0.00063 0.00000 -0.04792 -0.04829 -0.06136 Item Value Threshold Converged? Maximum Force 0.031826 0.000015 NO RMS Force 0.003868 0.000010 NO Maximum Displacement 0.390285 0.000060 NO RMS Displacement 0.088165 0.000040 NO Predicted change in Energy=-5.049261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.163781 5.764541 -2.148212 2 6 0 -4.408430 3.534605 -1.317770 3 6 0 -5.182093 4.517399 -1.909453 4 6 0 -4.529251 5.677373 -2.345708 5 1 0 -2.588096 6.578564 -2.618771 6 1 0 -4.836794 2.538736 -1.115104 7 1 0 -6.235945 4.341465 -2.168936 8 1 0 -5.067389 6.423068 -2.948241 9 6 0 -3.408913 3.076703 -3.177517 10 1 0 -4.369042 2.772588 -3.605522 11 6 0 -2.693248 4.208908 -3.603018 12 1 0 -3.019274 4.963448 -4.331994 13 6 0 -2.418537 2.092226 -2.664351 14 6 0 -1.251645 3.934861 -3.335218 15 8 0 -0.209828 4.535778 -3.540981 16 8 0 -2.484280 0.951308 -2.236410 17 8 0 -1.131574 2.669105 -2.720445 18 6 0 -2.553731 5.151263 -0.932484 19 1 0 -2.621574 5.913746 -0.107055 20 1 0 -1.459774 4.963728 -1.111631 21 6 0 -3.213294 3.887389 -0.495671 22 1 0 -3.558851 3.987394 0.571030 23 1 0 -2.476190 3.037906 -0.511542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.685405 0.000000 3 C 2.384524 1.383664 0.000000 4 C 1.382430 2.379644 1.400736 0.000000 5 H 1.102484 3.777817 3.388267 2.157496 0.000000 6 H 3.777844 1.102871 2.159937 3.385264 4.861879 7 H 3.385819 2.171478 1.099495 2.174559 4.302763 8 H 2.167355 3.381697 2.173433 1.099408 2.505918 9 C 2.888603 2.160410 2.612998 2.951364 3.639912 10 H 3.539518 2.411644 2.565553 3.170264 4.316352 11 C 2.181251 2.935795 3.026165 2.666107 2.568086 12 H 2.330566 3.613432 3.278026 2.595198 2.393668 13 C 3.782550 2.802394 3.753475 4.172521 4.489772 14 C 2.900513 3.767704 4.221442 3.841637 3.047714 15 O 3.489341 4.855232 5.233129 4.624860 3.267966 16 O 4.861760 3.349579 4.483536 5.150684 5.641186 17 O 3.746871 3.668021 4.525550 4.553495 4.173208 18 C 1.492067 2.490368 2.874811 2.485292 2.209509 19 H 2.117209 3.212320 3.428511 2.950707 2.598427 20 H 2.149288 3.283208 3.832935 3.384365 2.480378 21 C 2.501408 1.492867 2.504368 2.891094 3.484372 22 H 3.272401 2.119993 3.011415 3.507858 4.222719 23 H 3.253614 2.151806 3.385996 3.813924 4.121795 6 7 8 9 10 6 H 0.000000 7 H 2.513567 0.000000 8 H 4.301349 2.511157 0.000000 9 C 2.565502 3.257142 3.741827 0.000000 10 H 2.544731 2.830279 3.774349 1.094314 0.000000 11 C 3.684288 3.824247 3.311764 1.405387 2.207104 12 H 4.419388 3.925896 2.870547 2.245983 2.673856 13 C 2.906459 4.458376 5.084605 1.487743 2.270059 14 C 4.442000 5.135055 4.571742 2.327038 3.337979 15 O 5.593020 6.183394 5.244912 3.534848 4.517972 16 O 3.051487 5.056946 6.092562 2.501586 2.957001 17 O 4.040145 5.399589 5.443783 2.358246 3.357867 18 C 3.474338 3.967781 3.463992 3.174162 4.012303 19 H 4.161016 4.448270 3.783353 4.253993 5.015953 20 H 4.157506 4.931219 4.303219 3.409969 4.414116 21 C 2.199616 3.484598 3.985277 2.808519 3.499958 22 H 2.564137 3.847028 4.538002 3.860499 4.424449 23 H 2.487149 4.310683 4.910309 2.824695 3.636756 11 12 13 14 15 11 C 0.000000 12 H 1.098649 0.000000 13 C 2.331717 3.374290 0.000000 14 C 1.491656 2.275096 2.281886 0.000000 15 O 2.505608 2.949845 3.408493 1.220174 0.000000 16 O 3.538819 4.557955 1.220307 3.410037 4.441111 17 O 2.364055 3.380016 1.411456 1.412268 2.237714 18 C 2.835357 3.436374 3.517861 2.991352 3.560471 19 H 3.890163 4.348717 4.602717 4.026627 4.416691 20 H 2.880663 3.578096 3.402306 2.458907 2.765365 21 C 3.166927 3.989100 2.925307 3.451572 4.326099 22 H 4.268608 5.028267 3.919141 4.537040 5.331540 23 H 3.312942 4.312599 2.352068 3.205805 4.069093 16 17 18 19 20 16 O 0.000000 17 O 2.239404 0.000000 18 C 4.398257 3.373491 0.000000 19 H 5.401740 4.424659 1.125752 0.000000 20 H 4.291183 2.821576 1.124280 1.805959 0.000000 21 C 3.490301 3.281371 1.491042 2.146458 2.147730 22 H 4.272498 4.296903 2.150677 2.247025 2.861940 23 H 2.707236 2.612138 2.156265 2.907783 2.258760 21 22 23 21 C 0.000000 22 H 1.125727 0.000000 23 H 1.124809 1.801567 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407254 1.354509 0.090284 2 6 0 -1.364217 -1.329188 0.175812 3 6 0 -2.304026 -0.729476 -0.643719 4 6 0 -2.320911 0.670404 -0.689680 5 1 0 -1.275318 2.441524 -0.038021 6 1 0 -1.192449 -2.417114 0.118911 7 1 0 -2.911847 -1.316298 -1.347340 8 1 0 -2.945594 1.193339 -1.427926 9 6 0 0.272102 -0.684374 -1.078797 10 1 0 -0.136090 -1.282610 -1.899173 11 6 0 0.314648 0.720332 -1.089008 12 1 0 -0.112716 1.390642 -1.847344 13 6 0 1.402559 -1.156847 -0.234869 14 6 0 1.466176 1.124148 -0.231131 15 8 0 1.980975 2.188209 0.071493 16 8 0 1.853983 -2.251075 0.061832 17 8 0 2.065476 -0.035340 0.308245 18 6 0 -1.009006 0.800333 1.417142 19 1 0 -1.768005 1.158747 2.167327 20 1 0 -0.018368 1.233029 1.726034 21 6 0 -0.938672 -0.688560 1.455328 22 1 0 -1.613677 -1.080783 2.266371 23 1 0 0.102191 -1.022504 1.720435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2278854 0.8731751 0.6711524 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5707813196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998606 0.035451 0.007109 -0.038462 Ang= 6.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.480170501684E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007934804 0.009037799 0.006530859 2 6 -0.000731189 -0.009388047 0.009158105 3 6 -0.003279860 0.005796887 -0.001296880 4 6 -0.008708077 0.001998728 -0.001414911 5 1 0.001050100 -0.000235617 0.000305453 6 1 0.000003571 -0.000773112 -0.000429485 7 1 0.000324971 -0.000524603 -0.000291033 8 1 0.000164833 -0.000393094 -0.000966792 9 6 0.000089810 -0.000683589 -0.010624210 10 1 0.000825026 -0.003506063 0.001742664 11 6 0.000493007 0.001151421 0.001130483 12 1 0.003839740 -0.006468782 -0.000974688 13 6 0.000460505 0.000418051 -0.000958232 14 6 -0.003047421 0.001200102 0.000405218 15 8 -0.000648633 -0.000422504 0.001019349 16 8 0.000684600 0.000844646 0.000359781 17 8 -0.001491262 0.000105430 -0.002797256 18 6 0.011946831 0.016835485 -0.007528551 19 1 0.000831118 0.001545845 0.000127264 20 1 0.001531964 0.001477904 0.000041488 21 6 -0.011796201 -0.016611379 0.003830205 22 1 -0.000393468 -0.000609766 0.000912100 23 1 -0.000084769 -0.000795743 0.001719069 ------------------------------------------------------------------- Cartesian Forces: Max 0.016835485 RMS 0.004862537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025041748 RMS 0.002975684 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 8 9 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22657 -0.00493 0.00389 0.00804 0.00907 Eigenvalues --- 0.01019 0.01138 0.01308 0.01482 0.01572 Eigenvalues --- 0.01640 0.02033 0.02298 0.02542 0.02785 Eigenvalues --- 0.03687 0.03884 0.04321 0.04536 0.04628 Eigenvalues --- 0.04870 0.05301 0.05590 0.06028 0.06606 Eigenvalues --- 0.07585 0.08639 0.08772 0.08923 0.09076 Eigenvalues --- 0.09240 0.09999 0.10921 0.11368 0.13968 Eigenvalues --- 0.16322 0.16705 0.18792 0.19105 0.23780 Eigenvalues --- 0.25603 0.26821 0.31247 0.33095 0.33803 Eigenvalues --- 0.34446 0.35211 0.35524 0.35634 0.36937 Eigenvalues --- 0.38263 0.39246 0.39464 0.39827 0.40763 Eigenvalues --- 0.41789 0.45187 0.45785 0.51222 0.53849 Eigenvalues --- 0.63993 0.95571 0.97680 Eigenvectors required to have negative eigenvalues: A22 A26 D41 R5 R13 1 0.36568 0.31121 0.27551 -0.26886 -0.26322 R3 R7 R1 D51 R9 1 0.25293 0.25239 -0.24671 -0.22210 0.18744 RFO step: Lambda0=1.750539937D-04 Lambda=-9.90411040D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.04583095 RMS(Int)= 0.00140186 Iteration 2 RMS(Cart)= 0.00182043 RMS(Int)= 0.00039339 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00039339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61241 0.01013 0.00000 0.03263 0.03256 2.64497 R2 2.08339 0.00024 0.00000 -0.00136 -0.00136 2.08203 R3 4.40413 0.00561 0.00000 0.16651 0.16645 4.57058 R4 2.81960 -0.00001 0.00000 -0.01201 -0.01216 2.80744 R5 2.61475 0.00886 0.00000 0.06150 0.06145 2.67619 R6 2.08412 0.00062 0.00000 -0.00292 -0.00292 2.08120 R7 4.55735 0.00696 0.00000 0.18540 0.18546 4.74281 R8 2.82111 0.00126 0.00000 -0.00783 -0.00809 2.81303 R9 2.64701 0.00456 0.00000 -0.00744 -0.00758 2.63943 R10 2.07774 -0.00016 0.00000 -0.00171 -0.00171 2.07603 R11 2.07758 0.00018 0.00000 0.00004 0.00004 2.07762 R12 2.06795 -0.00212 0.00000 -0.01205 -0.01175 2.05620 R13 2.65580 0.00100 0.00000 0.00891 0.00955 2.66535 R14 2.81143 -0.00062 0.00000 0.00250 0.00253 2.81395 R15 2.07614 -0.00427 0.00000 -0.01303 -0.01257 2.06357 R16 2.81882 -0.00420 0.00000 -0.01550 -0.01553 2.80329 R17 2.30605 -0.00070 0.00000 0.00032 0.00032 2.30636 R18 2.66727 -0.00169 0.00000 -0.00761 -0.00758 2.65968 R19 2.30579 -0.00093 0.00000 0.00015 0.00015 2.30595 R20 2.66880 -0.00214 0.00000 -0.00293 -0.00294 2.66586 R21 2.12736 0.00109 0.00000 0.00377 0.00377 2.13113 R22 2.12458 0.00124 0.00000 -0.00342 -0.00342 2.12116 R23 2.81766 0.02504 0.00000 0.07343 0.07291 2.89057 R24 2.12732 0.00093 0.00000 0.00269 0.00269 2.13000 R25 2.12558 0.00052 0.00000 -0.00497 -0.00497 2.12061 A1 2.09595 0.00111 0.00000 0.01201 0.01110 2.10705 A2 1.47636 -0.00125 0.00000 -0.01836 -0.01842 1.45794 A3 2.08786 0.00041 0.00000 0.01033 0.01029 2.09815 A4 1.39132 0.00183 0.00000 -0.04417 -0.04354 1.34777 A5 2.02390 -0.00119 0.00000 -0.00079 -0.00143 2.02246 A6 2.21036 -0.00084 0.00000 0.01504 0.01510 2.22545 A7 2.09760 0.00180 0.00000 0.01138 0.01090 2.10850 A8 1.39785 0.00043 0.00000 0.01098 0.01095 1.40880 A9 2.11211 -0.00225 0.00000 -0.00190 -0.00190 2.11021 A10 1.46595 0.00018 0.00000 -0.04311 -0.04303 1.42293 A11 2.00770 0.00051 0.00000 0.01075 0.00970 2.01739 A12 2.19443 0.00002 0.00000 -0.01641 -0.01643 2.17800 A13 2.04967 0.00242 0.00000 0.00020 -0.00001 2.04967 A14 2.12139 -0.00174 0.00000 -0.01152 -0.01149 2.10990 A15 2.10103 -0.00082 0.00000 0.00902 0.00906 2.11008 A16 2.05791 0.00088 0.00000 0.00348 0.00322 2.06113 A17 2.11648 -0.00039 0.00000 -0.00628 -0.00627 2.11021 A18 2.09930 -0.00063 0.00000 -0.00066 -0.00075 2.09855 A19 2.15587 0.00415 0.00000 0.02496 0.02391 2.17978 A20 2.13539 -0.00156 0.00000 -0.03042 -0.02950 2.10589 A21 1.87396 -0.00190 0.00000 -0.00775 -0.00813 1.86583 A22 1.11017 0.00668 0.00000 -0.05155 -0.04994 1.06023 A23 2.21813 0.00072 0.00000 -0.00259 -0.00298 2.21515 A24 1.86479 0.00128 0.00000 0.00677 0.00633 1.87112 A25 2.13187 -0.00220 0.00000 -0.00864 -0.00803 2.12384 A26 1.19474 0.00705 0.00000 -0.04647 -0.04464 1.15010 A27 2.35149 0.00076 0.00000 0.00524 0.00511 2.35660 A28 1.89949 0.00014 0.00000 0.00167 0.00062 1.90011 A29 2.03217 -0.00090 0.00000 -0.00654 -0.00666 2.02551 A30 2.35241 0.00051 0.00000 0.00841 0.00876 2.36116 A31 1.90179 -0.00011 0.00000 -0.00120 -0.00191 1.89988 A32 2.02886 -0.00042 0.00000 -0.00715 -0.00680 2.02206 A33 1.88188 0.00066 0.00000 0.00689 0.00591 1.88779 A34 1.86962 -0.00028 0.00000 -0.02206 -0.02214 1.84747 A35 1.91406 0.00080 0.00000 0.03289 0.03293 1.94699 A36 1.98914 -0.00263 0.00000 -0.01409 -0.01432 1.97482 A37 1.86341 -0.00101 0.00000 0.00028 0.00048 1.86389 A38 1.90991 0.00184 0.00000 -0.00152 -0.00195 1.90796 A39 1.91316 0.00134 0.00000 0.00467 0.00467 1.91783 A40 1.97481 0.00091 0.00000 0.00499 0.00482 1.97963 A41 1.87241 -0.00036 0.00000 0.00265 0.00264 1.87505 A42 1.91599 -0.00042 0.00000 0.01298 0.01300 1.92899 A43 1.91567 0.00049 0.00000 -0.01360 -0.01346 1.90222 A44 1.92426 -0.00020 0.00000 0.00407 0.00385 1.92811 A45 1.85628 -0.00050 0.00000 -0.01239 -0.01243 1.84385 D1 2.96768 -0.00123 0.00000 -0.05327 -0.05378 2.91390 D2 -0.02664 -0.00010 0.00000 -0.02659 -0.02699 -0.05363 D3 1.66210 -0.00232 0.00000 0.01358 0.01339 1.67549 D4 -1.33222 -0.00120 0.00000 0.04025 0.04018 -1.29204 D5 -0.59775 -0.00063 0.00000 0.00403 0.00387 -0.59388 D6 2.69112 0.00049 0.00000 0.03071 0.03067 2.72178 D7 -1.91213 0.00186 0.00000 0.00948 0.01028 -1.90186 D8 2.24284 0.00077 0.00000 -0.01795 -0.01821 2.22463 D9 0.23911 0.00104 0.00000 0.01336 0.01396 0.25308 D10 -1.50141 -0.00124 0.00000 0.04944 0.04929 -1.45212 D11 2.76579 -0.00030 0.00000 0.04426 0.04434 2.81013 D12 0.61376 -0.00077 0.00000 0.02307 0.02322 0.63698 D13 1.23327 -0.00015 0.00000 0.10733 0.10705 1.34032 D14 -0.78272 0.00080 0.00000 0.10215 0.10211 -0.68061 D15 -2.93475 0.00032 0.00000 0.08097 0.08099 -2.85376 D16 2.91903 0.00092 0.00000 0.05472 0.05459 2.97362 D17 0.90305 0.00187 0.00000 0.04954 0.04965 0.95269 D18 -1.24898 0.00139 0.00000 0.02835 0.02853 -1.22046 D19 -2.95852 0.00074 0.00000 0.05849 0.05861 -2.89991 D20 0.02405 -0.00029 0.00000 0.04308 0.04311 0.06716 D21 -1.61416 0.00066 0.00000 0.01026 0.01034 -1.60382 D22 1.36841 -0.00037 0.00000 -0.00515 -0.00516 1.36324 D23 0.58361 0.00046 0.00000 -0.00287 -0.00283 0.58078 D24 -2.71701 -0.00057 0.00000 -0.01829 -0.01833 -2.73534 D25 2.02095 -0.00353 0.00000 -0.06028 -0.06070 1.96025 D26 -2.13096 -0.00180 0.00000 -0.03927 -0.03998 -2.17093 D27 -0.09515 -0.00102 0.00000 -0.06218 -0.06246 -0.15762 D28 -0.52333 -0.00011 0.00000 0.03313 0.03307 -0.49026 D29 1.59206 0.00082 0.00000 0.02102 0.02101 1.61307 D30 -2.68104 -0.00017 0.00000 0.01449 0.01447 -2.66657 D31 2.99941 -0.00070 0.00000 -0.02559 -0.02576 2.97365 D32 -1.16838 0.00023 0.00000 -0.03770 -0.03782 -1.20620 D33 0.84170 -0.00076 0.00000 -0.04423 -0.04436 0.79734 D34 1.23370 -0.00138 0.00000 0.03509 0.03496 1.26866 D35 -2.93409 -0.00045 0.00000 0.02298 0.02290 -2.91119 D36 -0.92401 -0.00144 0.00000 0.01645 0.01636 -0.90765 D37 -0.00729 -0.00078 0.00000 -0.01981 -0.02001 -0.02730 D38 2.98854 -0.00187 0.00000 -0.04671 -0.04711 2.94143 D39 -2.99180 0.00033 0.00000 -0.00263 -0.00254 -2.99434 D40 0.00402 -0.00076 0.00000 -0.02953 -0.02964 -0.02561 D41 -1.96447 0.00365 0.00000 -0.06595 -0.06694 -2.03141 D42 1.74424 0.00271 0.00000 -0.03403 -0.03437 1.70987 D43 0.09427 -0.00171 0.00000 0.03317 0.03323 0.12750 D44 -2.65978 -0.00068 0.00000 0.04680 0.04717 -2.61261 D45 2.74032 -0.00112 0.00000 -0.00303 -0.00341 2.73691 D46 -0.01374 -0.00009 0.00000 0.01060 0.01054 -0.00320 D47 -0.42610 0.00141 0.00000 -0.13239 -0.13244 -0.55854 D48 2.70716 0.00196 0.00000 -0.07342 -0.07327 2.63390 D49 -3.07925 -0.00116 0.00000 -0.11582 -0.11585 3.08808 D50 0.05401 -0.00060 0.00000 -0.05685 -0.05668 -0.00267 D51 1.82019 -0.00007 0.00000 0.04465 0.04540 1.86560 D52 -1.76278 -0.00042 0.00000 0.03241 0.03265 -1.73014 D53 3.09160 0.00025 0.00000 0.04324 0.04300 3.13460 D54 -0.03082 0.00075 0.00000 0.03904 0.03887 0.00805 D55 0.31404 0.00047 0.00000 0.05464 0.05492 0.36897 D56 -2.80838 0.00098 0.00000 0.05044 0.05080 -2.75759 D57 -0.07303 0.00100 0.00000 0.08064 0.08076 0.00773 D58 3.06195 0.00145 0.00000 0.12748 0.12736 -3.09387 D59 0.06459 -0.00109 0.00000 -0.07428 -0.07432 -0.00973 D60 -3.06184 -0.00070 0.00000 -0.07778 -0.07772 -3.13956 D61 -0.06200 0.00085 0.00000 -0.03535 -0.03549 -0.09749 D62 -2.15279 0.00037 0.00000 -0.03251 -0.03261 -2.18539 D63 2.09116 0.00080 0.00000 -0.01173 -0.01186 2.07930 D64 2.03061 0.00007 0.00000 -0.07400 -0.07403 1.95658 D65 -0.06017 -0.00042 0.00000 -0.07116 -0.07115 -0.13132 D66 -2.09941 0.00002 0.00000 -0.05038 -0.05041 -2.14982 D67 -2.21452 0.00067 0.00000 -0.07186 -0.07189 -2.28642 D68 1.97788 0.00019 0.00000 -0.06902 -0.06901 1.90887 D69 -0.06136 0.00062 0.00000 -0.04823 -0.04827 -0.10963 Item Value Threshold Converged? Maximum Force 0.025042 0.000015 NO RMS Force 0.002976 0.000010 NO Maximum Displacement 0.234025 0.000060 NO RMS Displacement 0.045536 0.000040 NO Predicted change in Energy=-5.180877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.138730 5.763311 -2.130222 2 6 0 -4.403989 3.516560 -1.300602 3 6 0 -5.185477 4.535260 -1.898175 4 6 0 -4.520504 5.682102 -2.337956 5 1 0 -2.537343 6.533712 -2.638846 6 1 0 -4.817917 2.508552 -1.140900 7 1 0 -6.238617 4.359615 -2.156906 8 1 0 -5.040257 6.414643 -2.971981 9 6 0 -3.440506 3.077424 -3.222278 10 1 0 -4.360020 2.717611 -3.679423 11 6 0 -2.718394 4.211975 -3.647358 12 1 0 -3.024771 4.939866 -4.401521 13 6 0 -2.449960 2.121306 -2.654815 14 6 0 -1.288588 3.962308 -3.340915 15 8 0 -0.248208 4.581585 -3.492992 16 8 0 -2.516189 1.029911 -2.112569 17 8 0 -1.164884 2.687383 -2.749839 18 6 0 -2.528250 5.160009 -0.917603 19 1 0 -2.651831 5.924384 -0.097681 20 1 0 -1.424963 4.999462 -1.047692 21 6 0 -3.198077 3.851489 -0.494691 22 1 0 -3.523887 3.937180 0.580935 23 1 0 -2.460170 3.006454 -0.520975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.708698 0.000000 3 C 2.398151 1.416180 0.000000 4 C 1.399660 2.404007 1.396726 0.000000 5 H 1.101763 3.791896 3.399268 2.179152 0.000000 6 H 3.793663 1.101326 2.194563 3.404822 4.862794 7 H 3.402995 2.193138 1.098588 2.175698 4.319536 8 H 2.179127 3.405470 2.169385 1.099430 2.527792 9 C 2.915073 2.194078 2.631247 2.955126 3.619672 10 H 3.628754 2.509788 2.675457 3.257835 4.355178 11 C 2.210210 2.971884 3.041489 2.668971 2.537783 12 H 2.418646 3.680183 3.331532 2.654512 2.425893 13 C 3.743502 2.756602 3.725954 4.131201 4.413301 14 C 2.851739 3.750639 4.194701 3.795906 2.943537 15 O 3.407160 4.817818 5.188662 4.560457 3.127380 16 O 4.774196 3.225911 4.411183 5.070597 5.528946 17 O 3.706930 3.644122 4.506124 4.516434 4.085365 18 C 1.485633 2.523096 2.900464 2.501812 2.202231 19 H 2.096244 3.211650 3.404527 2.927366 2.615704 20 H 2.166180 3.337298 3.883332 3.422448 2.474486 21 C 2.516654 1.488589 2.527265 2.915061 3.496897 22 H 3.291424 2.119359 3.043775 3.543716 4.252321 23 H 3.263493 2.155565 3.414854 3.834774 4.114959 6 7 8 9 10 6 H 0.000000 7 H 2.545012 0.000000 8 H 4.319703 2.514668 0.000000 9 C 2.559885 3.257062 3.709297 0.000000 10 H 2.587947 2.922902 3.825080 1.088095 0.000000 11 C 3.686730 3.825599 3.270921 1.410441 2.220154 12 H 4.445032 3.962801 2.877627 2.243244 2.691233 13 C 2.837097 4.428528 5.024239 1.489080 2.248051 14 C 4.405636 5.105146 4.497230 2.329774 3.331299 15 O 5.541844 6.141612 5.157062 3.539287 4.518423 16 O 2.903183 4.994533 6.008731 2.505619 2.950098 17 O 3.995662 5.375006 5.381480 2.356648 3.327752 18 C 3.510364 3.992909 3.479189 3.237422 4.116836 19 H 4.177097 4.421984 3.769155 4.300035 5.101977 20 H 4.210161 4.981066 4.333125 3.533479 4.554932 21 C 2.201124 3.502290 4.012524 2.845643 3.574676 22 H 2.584609 3.878657 4.589162 3.900072 4.509668 23 H 2.488208 4.334048 4.927477 2.874567 3.697114 11 12 13 14 15 11 C 0.000000 12 H 1.091996 0.000000 13 C 2.329828 3.365364 0.000000 14 C 1.483438 2.257175 2.282282 0.000000 15 O 2.502451 2.943313 3.406351 1.220255 0.000000 16 O 3.538643 4.559135 1.220475 3.408048 4.434376 17 O 2.354424 3.355728 1.407443 1.410711 2.231719 18 C 2.895944 3.526002 3.501107 2.973834 3.487950 19 H 3.941699 4.430734 4.587275 4.028243 4.371345 20 H 3.008549 3.716330 3.452136 2.520547 2.745700 21 C 3.209261 4.059301 2.866941 3.429201 4.269025 22 H 4.313095 5.106796 3.862744 4.514211 5.267088 23 H 3.360690 4.372128 2.310165 3.199738 4.025755 16 17 18 19 20 16 O 0.000000 17 O 2.231447 0.000000 18 C 4.299511 3.365967 0.000000 19 H 5.294718 4.441073 1.127747 0.000000 20 H 4.252302 2.882820 1.122470 1.806435 0.000000 21 C 3.323222 3.251878 1.529623 2.180113 2.183480 22 H 4.089331 4.268600 2.175366 2.273759 2.861180 23 H 2.538313 2.597578 2.190832 2.954696 2.306765 21 22 23 21 C 0.000000 22 H 1.127149 0.000000 23 H 1.122177 1.792191 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354150 1.377214 0.137224 2 6 0 -1.358532 -1.331294 0.168966 3 6 0 -2.314466 -0.676289 -0.645112 4 6 0 -2.292137 0.720081 -0.667391 5 1 0 -1.149165 2.451065 0.000452 6 1 0 -1.171473 -2.411294 0.061592 7 1 0 -2.932611 -1.242031 -1.355555 8 1 0 -2.878281 1.271308 -1.416610 9 6 0 0.268055 -0.674948 -1.149140 10 1 0 -0.079475 -1.272225 -1.989636 11 6 0 0.335745 0.733784 -1.133713 12 1 0 -0.044588 1.417145 -1.895828 13 6 0 1.358946 -1.170556 -0.265008 14 6 0 1.459636 1.109381 -0.241310 15 8 0 1.962048 2.159154 0.125540 16 8 0 1.727666 -2.269018 0.118379 17 8 0 2.057923 -0.066567 0.257997 18 6 0 -0.965877 0.805301 1.452240 19 1 0 -1.759348 1.140305 2.180244 20 1 0 0.007587 1.230045 1.815423 21 6 0 -0.896938 -0.722757 1.446663 22 1 0 -1.556297 -1.122640 2.268736 23 1 0 0.140870 -1.069734 1.695347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2111230 0.8908686 0.6849256 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0296414845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.005891 -0.001576 0.008154 Ang= -1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.481006609455E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008447989 0.002753575 -0.004280424 2 6 -0.013907814 0.017730924 -0.012643682 3 6 0.016684871 -0.020394658 0.013065093 4 6 0.011531268 0.001217566 0.002134369 5 1 -0.000979265 0.001682527 0.000965437 6 1 -0.001676166 0.000855749 0.000438745 7 1 0.000819161 -0.000617736 0.000214155 8 1 0.000563728 0.000203569 0.000289595 9 6 0.009138463 0.001342765 -0.007372809 10 1 -0.004596316 -0.000133037 0.002723802 11 6 -0.006670673 -0.003517737 0.005575846 12 1 0.000773067 -0.001658514 -0.000697724 13 6 -0.000634471 0.001458105 -0.000212832 14 6 0.000395054 -0.001103795 -0.000441315 15 8 0.000242493 0.000882849 0.000057500 16 8 -0.000173816 -0.002495069 -0.001699590 17 8 0.002684811 -0.000261159 0.000543761 18 6 -0.004979886 -0.004390867 0.001945210 19 1 0.001125331 -0.001522504 0.000982773 20 1 -0.000362557 0.000012609 -0.001674645 21 6 -0.002392864 0.007175245 0.000005538 22 1 -0.000177841 0.000651426 -0.000575367 23 1 0.001041413 0.000128168 0.000656565 ------------------------------------------------------------------- Cartesian Forces: Max 0.020394658 RMS 0.005615184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026959386 RMS 0.003040492 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 10 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22515 -0.00883 0.00675 0.00848 0.00920 Eigenvalues --- 0.01064 0.01257 0.01367 0.01519 0.01569 Eigenvalues --- 0.01698 0.02045 0.02332 0.02572 0.02678 Eigenvalues --- 0.03733 0.03899 0.04304 0.04519 0.04729 Eigenvalues --- 0.04897 0.05349 0.05891 0.06109 0.06756 Eigenvalues --- 0.07754 0.08614 0.08777 0.08889 0.09093 Eigenvalues --- 0.09238 0.10045 0.11271 0.11526 0.14062 Eigenvalues --- 0.16311 0.16790 0.18791 0.19171 0.23759 Eigenvalues --- 0.26043 0.26827 0.31186 0.33547 0.33881 Eigenvalues --- 0.35102 0.35254 0.35534 0.35881 0.36896 Eigenvalues --- 0.38254 0.39200 0.39453 0.39896 0.40915 Eigenvalues --- 0.41677 0.45188 0.45847 0.51510 0.53882 Eigenvalues --- 0.64521 0.95563 0.97682 Eigenvectors required to have negative eigenvalues: A22 R7 A26 R3 R13 1 0.32820 0.30246 0.29615 0.26803 -0.25962 R5 D41 D51 R1 R9 1 -0.25304 0.24626 -0.23774 -0.23734 0.18180 RFO step: Lambda0=1.526503192D-03 Lambda=-8.83154780D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08081853 RMS(Int)= 0.00350932 Iteration 2 RMS(Cart)= 0.00423855 RMS(Int)= 0.00060321 Iteration 3 RMS(Cart)= 0.00000913 RMS(Int)= 0.00060317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64497 -0.01294 0.00000 -0.00059 -0.00044 2.64454 R2 2.08203 0.00020 0.00000 0.00073 0.00073 2.08277 R3 4.57058 0.00043 0.00000 0.02101 0.02053 4.59111 R4 2.80744 -0.00115 0.00000 0.00142 0.00080 2.80824 R5 2.67619 -0.02696 0.00000 -0.00656 -0.00659 2.66961 R6 2.08120 -0.00009 0.00000 0.00005 0.00005 2.08125 R7 4.74281 0.00282 0.00000 -0.20855 -0.20805 4.53476 R8 2.81303 -0.00057 0.00000 -0.00045 -0.00057 2.81246 R9 2.63943 0.00303 0.00000 0.00444 0.00458 2.64401 R10 2.07603 -0.00074 0.00000 -0.00008 -0.00008 2.07595 R11 2.07762 -0.00030 0.00000 0.00085 0.00085 2.07848 R12 2.05620 0.00167 0.00000 0.00142 0.00168 2.05788 R13 2.66535 -0.00695 0.00000 -0.01150 -0.01049 2.65485 R14 2.81395 0.00093 0.00000 -0.00712 -0.00696 2.80699 R15 2.06357 0.00026 0.00000 -0.00237 -0.00170 2.06187 R16 2.80329 0.00136 0.00000 0.00783 0.00779 2.81108 R17 2.30636 0.00149 0.00000 -0.00186 -0.00186 2.30450 R18 2.65968 0.00166 0.00000 -0.00038 -0.00048 2.65920 R19 2.30595 0.00065 0.00000 -0.00171 -0.00171 2.30423 R20 2.66586 0.00023 0.00000 -0.00149 -0.00172 2.66414 R21 2.13113 -0.00044 0.00000 -0.00352 -0.00352 2.12761 R22 2.12116 -0.00016 0.00000 0.00317 0.00317 2.12434 R23 2.89057 -0.00524 0.00000 0.02489 0.02394 2.91451 R24 2.13000 -0.00045 0.00000 -0.00160 -0.00160 2.12841 R25 2.12061 0.00057 0.00000 0.00076 0.00076 2.12137 A1 2.10705 0.00147 0.00000 -0.01063 -0.01064 2.09641 A2 1.45794 -0.00008 0.00000 -0.01958 -0.02025 1.43770 A3 2.09815 -0.00318 0.00000 0.00690 0.00580 2.10396 A4 1.34777 0.00059 0.00000 0.08250 0.08365 1.43143 A5 2.02246 0.00153 0.00000 -0.00447 -0.00359 2.01887 A6 2.22545 0.00099 0.00000 -0.04343 -0.04374 2.18171 A7 2.10850 -0.00021 0.00000 0.00089 0.00113 2.10963 A8 1.40880 0.00084 0.00000 0.01614 0.01634 1.42514 A9 2.11021 -0.00190 0.00000 -0.00721 -0.00784 2.10237 A10 1.42293 -0.00099 0.00000 0.00760 0.00775 1.43068 A11 2.01739 0.00167 0.00000 -0.00295 -0.00302 2.01437 A12 2.17800 0.00142 0.00000 0.00412 0.00402 2.18202 A13 2.04967 0.00428 0.00000 0.00209 0.00111 2.05077 A14 2.10990 -0.00284 0.00000 0.00211 0.00262 2.11252 A15 2.11008 -0.00135 0.00000 -0.00461 -0.00417 2.10591 A16 2.06113 0.00012 0.00000 0.01509 0.01427 2.07540 A17 2.11021 -0.00061 0.00000 -0.00872 -0.00835 2.10186 A18 2.09855 0.00048 0.00000 -0.00514 -0.00475 2.09380 A19 2.17978 0.00230 0.00000 -0.00390 -0.00617 2.17361 A20 2.10589 -0.00212 0.00000 0.03331 0.03300 2.13889 A21 1.86583 0.00032 0.00000 0.00753 0.00736 1.87319 A22 1.06023 0.00504 0.00000 0.09822 0.09977 1.16000 A23 2.21515 0.00023 0.00000 -0.01607 -0.01724 2.19792 A24 1.87112 0.00125 0.00000 -0.00458 -0.00499 1.86613 A25 2.12384 -0.00179 0.00000 -0.00799 -0.00950 2.11434 A26 1.15010 0.00510 0.00000 -0.02587 -0.02507 1.12503 A27 2.35660 -0.00063 0.00000 0.00348 0.00291 2.35951 A28 1.90011 0.00056 0.00000 -0.00132 -0.00137 1.89874 A29 2.02551 0.00010 0.00000 -0.00002 -0.00059 2.02493 A30 2.36116 -0.00069 0.00000 -0.00092 -0.00100 2.36016 A31 1.89988 0.00018 0.00000 -0.00006 -0.00005 1.89983 A32 2.02206 0.00050 0.00000 0.00121 0.00113 2.02319 A33 1.88779 -0.00231 0.00000 -0.00122 -0.00123 1.88656 A34 1.84747 0.00135 0.00000 0.02075 0.02112 1.86860 A35 1.94699 -0.00067 0.00000 -0.01957 -0.01839 1.92861 A36 1.97482 -0.00056 0.00000 0.01282 0.00986 1.98468 A37 1.86389 -0.00006 0.00000 -0.01441 -0.01468 1.84921 A38 1.90796 -0.00119 0.00000 0.00702 0.00768 1.91564 A39 1.91783 0.00112 0.00000 -0.00666 -0.00603 1.91180 A40 1.97963 0.00085 0.00000 -0.00043 -0.00279 1.97683 A41 1.87505 0.00030 0.00000 -0.02232 -0.02164 1.85342 A42 1.92899 -0.00012 0.00000 0.00035 0.00090 1.92989 A43 1.90222 -0.00066 0.00000 -0.01224 -0.01197 1.89024 A44 1.92811 -0.00061 0.00000 0.00415 0.00498 1.93308 A45 1.84385 0.00020 0.00000 0.03183 0.03157 1.87542 D1 2.91390 -0.00007 0.00000 0.05369 0.05351 2.96741 D2 -0.05363 -0.00003 0.00000 0.04617 0.04619 -0.00744 D3 1.67549 -0.00026 0.00000 -0.03634 -0.03683 1.63866 D4 -1.29204 -0.00021 0.00000 -0.04385 -0.04415 -1.33619 D5 -0.59388 -0.00032 0.00000 0.02674 0.02698 -0.56690 D6 2.72178 -0.00027 0.00000 0.01923 0.01966 2.74144 D7 -1.90186 0.00221 0.00000 -0.05068 -0.05024 -1.95210 D8 2.22463 0.00078 0.00000 -0.02253 -0.02289 2.20174 D9 0.25308 -0.00166 0.00000 -0.07431 -0.07311 0.17997 D10 -1.45212 -0.00064 0.00000 -0.14828 -0.14825 -1.60038 D11 2.81013 -0.00101 0.00000 -0.13321 -0.13343 2.67671 D12 0.63698 -0.00154 0.00000 -0.11877 -0.11849 0.51850 D13 1.34032 -0.00082 0.00000 -0.17537 -0.17521 1.16511 D14 -0.68061 -0.00119 0.00000 -0.16030 -0.16038 -0.84099 D15 -2.85376 -0.00172 0.00000 -0.14586 -0.14544 -2.99920 D16 2.97362 0.00174 0.00000 -0.08919 -0.08872 2.88490 D17 0.95269 0.00137 0.00000 -0.07412 -0.07389 0.87880 D18 -1.22046 0.00084 0.00000 -0.05968 -0.05895 -1.27941 D19 -2.89991 -0.00077 0.00000 -0.03816 -0.03793 -2.93784 D20 0.06716 -0.00035 0.00000 -0.04124 -0.04116 0.02599 D21 -1.60382 -0.00133 0.00000 -0.01850 -0.01813 -1.62196 D22 1.36324 -0.00092 0.00000 -0.02158 -0.02136 1.34188 D23 0.58078 0.00045 0.00000 -0.00524 -0.00509 0.57569 D24 -2.73534 0.00086 0.00000 -0.00833 -0.00832 -2.74366 D25 1.96025 -0.00009 0.00000 -0.00924 -0.00998 1.95027 D26 -2.17093 -0.00026 0.00000 -0.01514 -0.01545 -2.18638 D27 -0.15762 0.00134 0.00000 -0.01278 -0.01303 -0.17064 D28 -0.49026 -0.00070 0.00000 -0.08400 -0.08383 -0.57409 D29 1.61307 -0.00079 0.00000 -0.11496 -0.11480 1.49828 D30 -2.66657 -0.00044 0.00000 -0.08944 -0.08902 -2.75560 D31 2.97365 0.00076 0.00000 -0.05348 -0.05353 2.92011 D32 -1.20620 0.00067 0.00000 -0.08445 -0.08450 -1.29070 D33 0.79734 0.00101 0.00000 -0.05893 -0.05873 0.73861 D34 1.26866 -0.00001 0.00000 -0.06385 -0.06400 1.20466 D35 -2.91119 -0.00010 0.00000 -0.09481 -0.09497 -3.00615 D36 -0.90765 0.00024 0.00000 -0.06929 -0.06919 -0.97685 D37 -0.02730 0.00023 0.00000 0.03548 0.03563 0.00833 D38 2.94143 0.00007 0.00000 0.04255 0.04253 2.98397 D39 -2.99434 -0.00003 0.00000 0.03786 0.03813 -2.95621 D40 -0.02561 -0.00019 0.00000 0.04493 0.04504 0.01942 D41 -2.03141 0.00665 0.00000 0.10210 0.10136 -1.93005 D42 1.70987 0.00559 0.00000 0.02202 0.02089 1.73076 D43 0.12750 -0.00182 0.00000 -0.13641 -0.13605 -0.00855 D44 -2.61261 -0.00061 0.00000 -0.06030 -0.05990 -2.67251 D45 2.73691 -0.00171 0.00000 -0.05716 -0.05739 2.67951 D46 -0.00320 -0.00050 0.00000 0.01895 0.01875 0.01555 D47 -0.55854 0.00277 0.00000 0.11915 0.11955 -0.43899 D48 2.63390 0.00196 0.00000 0.06273 0.06344 2.69734 D49 3.08808 0.00108 0.00000 0.05717 0.05699 -3.13811 D50 -0.00267 0.00027 0.00000 0.00075 0.00088 -0.00179 D51 1.86560 -0.00225 0.00000 0.04210 0.04174 1.90734 D52 -1.73014 -0.00291 0.00000 -0.04371 -0.04376 -1.77390 D53 3.13460 0.00003 0.00000 -0.01165 -0.01178 3.12283 D54 0.00805 0.00058 0.00000 -0.03265 -0.03247 -0.02441 D55 0.36897 0.00065 0.00000 0.06194 0.06218 0.43115 D56 -2.75759 0.00119 0.00000 0.04094 0.04149 -2.71609 D57 0.00773 0.00008 0.00000 -0.02125 -0.02133 -0.01361 D58 -3.09387 -0.00053 0.00000 -0.06575 -0.06546 3.12385 D59 -0.00973 -0.00038 0.00000 0.03309 0.03303 0.02330 D60 -3.13956 0.00006 0.00000 0.01669 0.01685 -3.12271 D61 -0.09749 0.00051 0.00000 0.13254 0.13290 0.03541 D62 -2.18539 0.00003 0.00000 0.16955 0.16982 -2.01557 D63 2.07930 0.00052 0.00000 0.13593 0.13589 2.21519 D64 1.95658 0.00106 0.00000 0.17115 0.17127 2.12785 D65 -0.13132 0.00058 0.00000 0.20816 0.20819 0.07687 D66 -2.14982 0.00107 0.00000 0.17455 0.17426 -1.97556 D67 -2.28642 0.00094 0.00000 0.15399 0.15451 -2.13191 D68 1.90887 0.00047 0.00000 0.19099 0.19143 2.10030 D69 -0.10963 0.00095 0.00000 0.15738 0.15750 0.04787 Item Value Threshold Converged? Maximum Force 0.026959 0.000015 NO RMS Force 0.003040 0.000010 NO Maximum Displacement 0.320276 0.000060 NO RMS Displacement 0.080281 0.000040 NO Predicted change in Energy=-4.527998D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.136783 5.763809 -2.121456 2 6 0 -4.452546 3.518351 -1.303055 3 6 0 -5.204954 4.542623 -1.919865 4 6 0 -4.518656 5.690830 -2.330033 5 1 0 -2.550684 6.577425 -2.578901 6 1 0 -4.888722 2.521674 -1.131707 7 1 0 -6.248458 4.376390 -2.220314 8 1 0 -5.029952 6.446419 -2.944363 9 6 0 -3.389784 3.058454 -3.178238 10 1 0 -4.349211 2.714477 -3.561735 11 6 0 -2.724702 4.215216 -3.617869 12 1 0 -3.075057 4.900250 -4.391475 13 6 0 -2.357985 2.126955 -2.654694 14 6 0 -1.271977 3.993536 -3.387032 15 8 0 -0.255488 4.636061 -3.588826 16 8 0 -2.369166 1.010052 -2.165250 17 8 0 -1.093585 2.730177 -2.787331 18 6 0 -2.515171 5.106853 -0.942317 19 1 0 -2.482348 5.871960 -0.117001 20 1 0 -1.444856 4.840059 -1.159024 21 6 0 -3.272052 3.852391 -0.460527 22 1 0 -3.671095 4.055228 0.573003 23 1 0 -2.578300 2.972909 -0.386995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728204 0.000000 3 C 2.410241 1.412695 0.000000 4 C 1.399430 2.403897 1.399150 0.000000 5 H 1.102152 3.821361 3.408797 2.172764 0.000000 6 H 3.815801 1.101351 2.192130 3.408297 4.899991 7 H 3.408405 2.191551 1.098546 2.175317 4.318179 8 H 2.174217 3.406006 2.169023 1.099882 2.509481 9 C 2.915432 2.203923 2.661034 2.987173 3.666940 10 H 3.583687 2.399693 2.601952 3.225597 4.372988 11 C 2.192534 2.971436 3.023585 2.655980 2.586458 12 H 2.429513 3.653144 3.282257 2.637904 2.524540 13 C 3.757337 2.854838 3.805347 4.180324 4.455284 14 C 2.865843 3.832073 4.233484 3.813001 2.994102 15 O 3.424449 4.908087 5.224114 4.568555 3.171240 16 O 4.815533 3.372746 4.536625 5.153362 5.585668 17 O 3.717657 3.755917 4.576113 4.550351 4.119210 18 C 1.486055 2.531185 2.917000 2.506140 2.200511 19 H 2.111355 3.290575 3.525626 3.012784 2.561894 20 H 2.154578 3.288443 3.847815 3.397546 2.501469 21 C 2.535844 1.488289 2.518372 2.903263 3.526144 22 H 3.234941 2.102022 2.967266 3.438193 4.189427 23 H 3.333074 2.156263 3.422427 3.863609 4.218738 6 7 8 9 10 6 H 0.000000 7 H 2.544390 0.000000 8 H 4.325425 2.508790 0.000000 9 C 2.592920 3.290378 3.771360 0.000000 10 H 2.496654 2.858060 3.843429 1.088985 0.000000 11 C 3.705681 3.794205 3.278117 1.404888 2.212329 12 H 4.424149 3.880573 2.882080 2.227826 2.662619 13 C 2.979920 4.514912 5.087346 1.485395 2.265587 14 C 4.509292 5.125736 4.509431 2.324453 3.337047 15 O 5.654637 6.152718 5.146671 3.532880 4.522365 16 O 3.114702 5.136553 6.102531 2.502750 2.962400 17 O 4.145796 5.440978 5.415727 2.352255 3.346498 18 C 3.514651 4.013014 3.482348 3.155983 3.993559 19 H 4.247903 4.565549 3.848930 4.255635 5.032004 20 H 4.151610 4.941246 4.315175 3.321759 4.327400 21 C 2.198843 3.497201 3.998580 2.833752 3.474566 22 H 2.596236 3.814258 4.464992 3.891594 4.399262 23 H 2.469060 4.335998 4.961451 2.908068 3.644432 11 12 13 14 15 11 C 0.000000 12 H 1.091093 0.000000 13 C 2.328739 3.349890 0.000000 14 C 1.487562 2.254359 2.280320 0.000000 15 O 2.504989 2.943469 3.404219 1.219347 0.000000 16 O 3.536890 4.537400 1.219489 3.405547 4.431946 17 O 2.357049 3.347943 1.407187 1.409802 2.230963 18 C 2.827985 3.500406 3.440456 2.960006 3.511669 19 H 3.880672 4.423421 4.525530 3.960628 4.305801 20 H 2.841541 3.620762 3.229824 2.389667 2.712959 21 C 3.224910 4.072980 2.937179 3.547486 4.415886 22 H 4.299380 5.071032 3.982528 4.630491 5.415215 23 H 3.464579 4.471831 2.430358 3.427591 4.291066 16 17 18 19 20 16 O 0.000000 17 O 2.230005 0.000000 18 C 4.277927 3.327697 0.000000 19 H 5.276958 4.350876 1.125883 0.000000 20 H 4.066422 2.688192 1.124150 1.796391 0.000000 21 C 3.435138 3.379215 1.542293 2.195519 2.191353 22 H 4.297225 4.437472 2.176757 2.278100 2.927800 23 H 2.656828 2.832827 2.205921 2.913177 2.316672 21 22 23 21 C 0.000000 22 H 1.126305 0.000000 23 H 1.122580 1.813067 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326233 1.398258 0.188797 2 6 0 -1.453856 -1.325627 0.103576 3 6 0 -2.359697 -0.591973 -0.694490 4 6 0 -2.286885 0.804113 -0.637364 5 1 0 -1.138872 2.482653 0.127796 6 1 0 -1.328678 -2.410926 -0.035821 7 1 0 -2.976749 -1.090104 -1.454698 8 1 0 -2.865439 1.413888 -1.346722 9 6 0 0.268131 -0.670813 -1.106075 10 1 0 -0.161290 -1.257105 -1.917092 11 6 0 0.330300 0.732524 -1.083957 12 1 0 -0.030629 1.401824 -1.866423 13 6 0 1.374607 -1.176110 -0.253558 14 6 0 1.492888 1.101040 -0.232238 15 8 0 2.014533 2.147048 0.114982 16 8 0 1.781323 -2.278555 0.072558 17 8 0 2.085010 -0.077738 0.265172 18 6 0 -0.911504 0.743580 1.456771 19 1 0 -1.576629 1.147901 2.270250 20 1 0 0.134706 1.048099 1.733225 21 6 0 -1.008319 -0.795253 1.420848 22 1 0 -1.785979 -1.118291 2.168814 23 1 0 -0.033961 -1.262411 1.725111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194776 0.8713724 0.6693210 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7288238375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.012358 0.000833 0.008440 Ang= -1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.491276668988E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012278279 0.000671007 0.000495974 2 6 -0.011593994 0.017899596 -0.009150271 3 6 0.017923280 -0.018201368 0.011513929 4 6 0.010181505 0.000681079 0.001778224 5 1 -0.000006013 -0.000505196 -0.000689999 6 1 -0.001186183 0.000690822 -0.000916638 7 1 0.000566229 -0.000380609 0.000798064 8 1 0.000369673 -0.000007301 0.000005201 9 6 -0.000638257 0.002378147 -0.004419828 10 1 -0.001349844 -0.003809721 -0.000096880 11 6 -0.000674840 -0.003516666 -0.001276581 12 1 0.000507205 0.001091637 -0.000255563 13 6 -0.001404772 0.000569045 -0.001085134 14 6 -0.000834556 0.000572484 0.002032782 15 8 0.001356430 0.001346205 -0.000957826 16 8 -0.000610883 -0.002489903 0.001065062 17 8 0.002983293 -0.000080154 -0.000081146 18 6 -0.004290698 -0.010551420 0.003880709 19 1 -0.001153827 -0.001689818 0.001003119 20 1 -0.000463071 -0.000086942 0.000101589 21 6 0.000339200 0.014715868 -0.004534678 22 1 0.001940950 -0.000877896 0.000893773 23 1 0.000317453 0.001581102 -0.000103884 ------------------------------------------------------------------- Cartesian Forces: Max 0.018201368 RMS 0.005477525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026199027 RMS 0.003007005 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 9 10 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23031 -0.00525 0.00671 0.00838 0.00942 Eigenvalues --- 0.01075 0.01262 0.01438 0.01531 0.01574 Eigenvalues --- 0.01739 0.02111 0.02349 0.02569 0.02726 Eigenvalues --- 0.03688 0.03915 0.04347 0.04534 0.04816 Eigenvalues --- 0.04910 0.05341 0.06058 0.06261 0.06813 Eigenvalues --- 0.07785 0.08594 0.08810 0.08878 0.09126 Eigenvalues --- 0.09271 0.10058 0.11304 0.11654 0.14229 Eigenvalues --- 0.16322 0.16907 0.18847 0.19227 0.23836 Eigenvalues --- 0.26340 0.27036 0.31234 0.33659 0.33966 Eigenvalues --- 0.35185 0.35399 0.35582 0.36458 0.37014 Eigenvalues --- 0.38246 0.39248 0.39445 0.39924 0.41259 Eigenvalues --- 0.41839 0.45259 0.46059 0.51991 0.54174 Eigenvalues --- 0.65001 0.95570 0.97726 Eigenvectors required to have negative eigenvalues: A22 A26 R7 R3 R13 1 0.34097 0.30845 0.28430 0.26841 -0.25685 R5 D51 D41 R1 R9 1 -0.25350 -0.24278 0.24150 -0.23547 0.18112 RFO step: Lambda0=7.095460005D-04 Lambda=-7.09535191D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07467696 RMS(Int)= 0.00320447 Iteration 2 RMS(Cart)= 0.00434074 RMS(Int)= 0.00132051 Iteration 3 RMS(Cart)= 0.00001681 RMS(Int)= 0.00132048 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00132048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64454 -0.01296 0.00000 -0.01082 -0.01117 2.63337 R2 2.08277 -0.00009 0.00000 -0.00330 -0.00330 2.07946 R3 4.59111 0.00212 0.00000 0.09773 0.09708 4.68819 R4 2.80824 -0.00051 0.00000 0.01370 0.01335 2.82159 R5 2.66961 -0.02620 0.00000 -0.07146 -0.07190 2.59770 R6 2.08125 -0.00030 0.00000 0.00119 0.00119 2.08245 R7 4.53476 0.00393 0.00000 0.09332 0.09392 4.62869 R8 2.81246 -0.00094 0.00000 -0.00484 -0.00557 2.80688 R9 2.64401 0.00024 0.00000 0.00141 0.00057 2.64458 R10 2.07595 -0.00070 0.00000 0.00279 0.00279 2.07874 R11 2.07848 -0.00018 0.00000 -0.00036 -0.00036 2.07811 R12 2.05788 -0.00057 0.00000 0.00050 0.00145 2.05934 R13 2.65485 -0.00160 0.00000 0.02524 0.02751 2.68236 R14 2.80699 0.00100 0.00000 0.01178 0.01178 2.81877 R15 2.06187 -0.00067 0.00000 -0.00298 -0.00139 2.06048 R16 2.81108 0.00079 0.00000 -0.00640 -0.00628 2.80480 R17 2.30450 0.00271 0.00000 0.00636 0.00636 2.31086 R18 2.65920 0.00294 0.00000 0.00545 0.00528 2.66448 R19 2.30423 0.00200 0.00000 0.00510 0.00510 2.30933 R20 2.66414 0.00106 0.00000 0.00741 0.00733 2.67146 R21 2.12761 -0.00045 0.00000 0.00304 0.00304 2.13065 R22 2.12434 -0.00044 0.00000 0.00038 0.00038 2.12471 R23 2.91451 -0.01472 0.00000 -0.09544 -0.09665 2.81787 R24 2.12841 -0.00003 0.00000 0.00543 0.00543 2.13384 R25 2.12137 -0.00105 0.00000 0.00424 0.00424 2.12560 A1 2.09641 0.00124 0.00000 0.02416 0.02369 2.12010 A2 1.43770 0.00002 0.00000 -0.01685 -0.01660 1.42110 A3 2.10396 -0.00206 0.00000 -0.00119 -0.00208 2.10188 A4 1.43143 -0.00091 0.00000 -0.02681 -0.02577 1.40565 A5 2.01887 0.00078 0.00000 -0.00175 -0.00221 2.01667 A6 2.18171 0.00159 0.00000 -0.00145 -0.00188 2.17983 A7 2.10963 -0.00018 0.00000 0.01425 0.01359 2.12322 A8 1.42514 0.00055 0.00000 0.03783 0.03949 1.46463 A9 2.10237 -0.00180 0.00000 -0.05699 -0.05808 2.04429 A10 1.43068 -0.00200 0.00000 -0.06466 -0.06459 1.36609 A11 2.01437 0.00165 0.00000 0.02334 0.02363 2.03800 A12 2.18202 0.00235 0.00000 0.08800 0.08772 2.26974 A13 2.05077 0.00370 0.00000 0.01345 0.01201 2.06278 A14 2.11252 -0.00259 0.00000 -0.00543 -0.00505 2.10748 A15 2.10591 -0.00098 0.00000 -0.01004 -0.00902 2.09689 A16 2.07540 -0.00131 0.00000 -0.01404 -0.01536 2.06004 A17 2.10186 0.00037 0.00000 0.00502 0.00590 2.10776 A18 2.09380 0.00098 0.00000 0.00821 0.00873 2.10252 A19 2.17361 0.00249 0.00000 0.04522 0.04165 2.21526 A20 2.13889 -0.00179 0.00000 -0.05943 -0.05803 2.08086 A21 1.87319 -0.00028 0.00000 -0.01452 -0.01455 1.85864 A22 1.16000 0.00040 0.00000 -0.10394 -0.09976 1.06024 A23 2.19792 -0.00039 0.00000 0.03860 0.03775 2.23566 A24 1.86613 0.00127 0.00000 0.00642 0.00553 1.87165 A25 2.11434 -0.00046 0.00000 -0.00571 -0.00825 2.10609 A26 1.12503 0.00176 0.00000 -0.00828 -0.00405 1.12098 A27 2.35951 -0.00079 0.00000 -0.01348 -0.01393 2.34558 A28 1.89874 0.00022 0.00000 0.00824 0.00809 1.90683 A29 2.02493 0.00057 0.00000 0.00545 0.00493 2.02986 A30 2.36016 -0.00066 0.00000 -0.00426 -0.00452 2.35564 A31 1.89983 -0.00013 0.00000 0.00286 0.00322 1.90304 A32 2.02319 0.00079 0.00000 0.00149 0.00122 2.02441 A33 1.88656 -0.00106 0.00000 -0.00298 -0.00278 1.88378 A34 1.86860 0.00147 0.00000 0.02204 0.02286 1.89145 A35 1.92861 0.00025 0.00000 -0.01149 -0.00993 1.91867 A36 1.98468 -0.00092 0.00000 -0.00987 -0.01378 1.97089 A37 1.84921 0.00020 0.00000 -0.01753 -0.01793 1.83129 A38 1.91564 -0.00154 0.00000 -0.01952 -0.01745 1.89820 A39 1.91180 0.00060 0.00000 0.03482 0.03532 1.94712 A40 1.97683 0.00196 0.00000 0.02752 0.02188 1.99871 A41 1.85342 0.00076 0.00000 0.02250 0.02346 1.87688 A42 1.92989 -0.00025 0.00000 -0.01721 -0.01551 1.91439 A43 1.89024 -0.00083 0.00000 0.01492 0.01612 1.90636 A44 1.93308 -0.00144 0.00000 -0.01472 -0.01356 1.91952 A45 1.87542 -0.00022 0.00000 -0.03398 -0.03457 1.84086 D1 2.96741 -0.00019 0.00000 -0.04340 -0.04338 2.92403 D2 -0.00744 -0.00052 0.00000 -0.03859 -0.03930 -0.04674 D3 1.63866 0.00124 0.00000 0.00591 0.00593 1.64459 D4 -1.33619 0.00090 0.00000 0.01072 0.01001 -1.32618 D5 -0.56690 -0.00011 0.00000 0.01865 0.01904 -0.54786 D6 2.74144 -0.00045 0.00000 0.02345 0.02312 2.76456 D7 -1.95210 0.00198 0.00000 0.03742 0.03826 -1.91384 D8 2.20174 0.00047 0.00000 0.00153 0.00193 2.20367 D9 0.17997 -0.00013 0.00000 0.02299 0.02299 0.20296 D10 -1.60038 0.00064 0.00000 -0.08902 -0.08834 -1.68872 D11 2.67671 -0.00054 0.00000 -0.07460 -0.07452 2.60219 D12 0.51850 -0.00085 0.00000 -0.10433 -0.10313 0.41537 D13 1.16511 0.00085 0.00000 -0.02400 -0.02384 1.14128 D14 -0.84099 -0.00033 0.00000 -0.00958 -0.01001 -0.85100 D15 -2.99920 -0.00064 0.00000 -0.03931 -0.03862 -3.03782 D16 2.88490 0.00116 0.00000 -0.06259 -0.06137 2.82354 D17 0.87880 -0.00002 0.00000 -0.04817 -0.04754 0.83126 D18 -1.27941 -0.00033 0.00000 -0.07790 -0.07616 -1.35556 D19 -2.93784 -0.00042 0.00000 0.02255 0.02139 -2.91645 D20 0.02599 0.00035 0.00000 0.00886 0.00792 0.03391 D21 -1.62196 -0.00242 0.00000 -0.03492 -0.03453 -1.65648 D22 1.34188 -0.00165 0.00000 -0.04862 -0.04800 1.29388 D23 0.57569 0.00026 0.00000 0.07890 0.07612 0.65182 D24 -2.74366 0.00104 0.00000 0.06521 0.06265 -2.68101 D25 1.95027 -0.00064 0.00000 -0.08461 -0.08266 1.86761 D26 -2.18638 -0.00043 0.00000 -0.06246 -0.06268 -2.24906 D27 -0.17064 0.00060 0.00000 -0.06386 -0.06712 -0.23777 D28 -0.57409 -0.00079 0.00000 -0.16784 -0.16845 -0.74255 D29 1.49828 -0.00020 0.00000 -0.11931 -0.11882 1.37946 D30 -2.75560 -0.00016 0.00000 -0.15564 -0.15462 -2.91022 D31 2.92011 0.00019 0.00000 -0.11373 -0.11546 2.80465 D32 -1.29070 0.00077 0.00000 -0.06521 -0.06582 -1.35653 D33 0.73861 0.00082 0.00000 -0.10154 -0.10163 0.63698 D34 1.20466 0.00025 0.00000 -0.09564 -0.09771 1.10695 D35 -3.00615 0.00083 0.00000 -0.04711 -0.04807 -3.05423 D36 -0.97685 0.00087 0.00000 -0.08344 -0.08388 -1.06072 D37 0.00833 -0.00013 0.00000 -0.01197 -0.01357 -0.00524 D38 2.98397 0.00014 0.00000 -0.01705 -0.01790 2.96607 D39 -2.95621 -0.00073 0.00000 0.00119 -0.00058 -2.95680 D40 0.01942 -0.00046 0.00000 -0.00390 -0.00492 0.01451 D41 -1.93005 0.00297 0.00000 -0.12304 -0.12603 -2.05608 D42 1.73076 0.00204 0.00000 -0.04661 -0.04879 1.68197 D43 -0.00855 0.00020 0.00000 0.18432 0.18562 0.17707 D44 -2.67251 -0.00066 0.00000 0.10457 0.10592 -2.56659 D45 2.67951 0.00048 0.00000 0.10287 0.10252 2.78203 D46 0.01555 -0.00038 0.00000 0.02311 0.02281 0.03836 D47 -0.43899 0.00110 0.00000 -0.13186 -0.13062 -0.56961 D48 2.69734 0.00166 0.00000 -0.07793 -0.07605 2.62129 D49 -3.13811 -0.00053 0.00000 -0.08540 -0.08571 3.05936 D50 -0.00179 0.00004 0.00000 -0.03146 -0.03113 -0.03293 D51 1.90734 -0.00186 0.00000 -0.02559 -0.02452 1.88281 D52 -1.77390 -0.00046 0.00000 0.06993 0.07030 -1.70359 D53 3.12283 0.00000 0.00000 -0.02801 -0.02875 3.09408 D54 -0.02441 0.00060 0.00000 -0.00756 -0.00751 -0.03192 D55 0.43115 -0.00080 0.00000 -0.11760 -0.11622 0.31493 D56 -2.71609 -0.00021 0.00000 -0.09715 -0.09497 -2.81107 D57 -0.01361 0.00036 0.00000 0.02673 0.02668 0.01307 D58 3.12385 0.00080 0.00000 0.06896 0.07011 -3.08922 D59 0.02330 -0.00061 0.00000 -0.01233 -0.01222 0.01108 D60 -3.12271 -0.00015 0.00000 0.00367 0.00448 -3.11824 D61 0.03541 0.00051 0.00000 0.16982 0.17043 0.20584 D62 -2.01557 -0.00106 0.00000 0.11566 0.11564 -1.89993 D63 2.21519 0.00052 0.00000 0.15631 0.15559 2.37078 D64 2.12785 0.00067 0.00000 0.17752 0.17823 2.30607 D65 0.07687 -0.00089 0.00000 0.12336 0.12343 0.20030 D66 -1.97556 0.00069 0.00000 0.16402 0.16339 -1.81217 D67 -2.13191 0.00037 0.00000 0.16519 0.16641 -1.96550 D68 2.10030 -0.00119 0.00000 0.11103 0.11161 2.21191 D69 0.04787 0.00039 0.00000 0.15169 0.15156 0.19944 Item Value Threshold Converged? Maximum Force 0.026199 0.000015 NO RMS Force 0.003007 0.000010 NO Maximum Displacement 0.302110 0.000060 NO RMS Displacement 0.073854 0.000040 NO Predicted change in Energy=-5.041985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.120879 5.754466 -2.092506 2 6 0 -4.403636 3.490589 -1.357820 3 6 0 -5.152162 4.498896 -1.916993 4 6 0 -4.495958 5.673048 -2.303291 5 1 0 -2.515789 6.551787 -2.549708 6 1 0 -4.809077 2.474436 -1.225841 7 1 0 -6.194738 4.323269 -2.220698 8 1 0 -5.019569 6.433834 -2.900243 9 6 0 -3.437874 3.074097 -3.221216 10 1 0 -4.334494 2.625529 -3.648328 11 6 0 -2.758785 4.230747 -3.685775 12 1 0 -3.088478 4.947615 -4.438296 13 6 0 -2.401936 2.191409 -2.610762 14 6 0 -1.313801 4.032688 -3.410534 15 8 0 -0.296652 4.672510 -3.632866 16 8 0 -2.431863 1.129342 -2.005380 17 8 0 -1.135299 2.794463 -2.752187 18 6 0 -2.489764 5.049002 -0.937769 19 1 0 -2.370500 5.786211 -0.093056 20 1 0 -1.441591 4.740809 -1.203314 21 6 0 -3.295358 3.891309 -0.453731 22 1 0 -3.749097 4.146996 0.548163 23 1 0 -2.624233 3.009050 -0.262853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.703768 0.000000 3 C 2.394445 1.374645 0.000000 4 C 1.393521 2.380245 1.399450 0.000000 5 H 1.100404 3.788864 3.400757 2.180360 0.000000 6 H 3.789421 1.101983 2.166526 3.389699 4.861746 7 H 3.393135 2.155449 1.100021 2.171308 4.313839 8 H 2.172327 3.379517 2.174476 1.099689 2.530948 9 C 2.925551 2.139721 2.582602 2.952402 3.659985 10 H 3.699147 2.449395 2.678732 3.335052 4.464320 11 C 2.234130 2.944952 2.988101 2.647502 2.595558 12 H 2.480885 3.652656 3.288937 2.658101 2.543247 13 C 3.671626 2.695280 3.656439 4.074466 4.362291 14 C 2.822632 3.748945 4.145001 3.747385 2.920900 15 O 3.394053 4.841496 5.152702 4.516970 3.103141 16 O 4.676976 3.143678 4.331482 4.999451 5.450344 17 O 3.624820 3.620894 4.442727 4.447672 4.008021 18 C 1.493119 2.503598 2.889613 2.505773 2.203948 19 H 2.135855 3.317099 3.566731 3.068471 2.577277 20 H 2.153641 3.218793 3.786317 3.377599 2.499264 21 C 2.487444 1.485339 2.440906 2.834944 3.475484 22 H 3.154639 2.119448 2.858220 3.319251 4.111067 23 H 3.336404 2.144086 3.368419 3.842346 4.218110 6 7 8 9 10 6 H 0.000000 7 H 2.515548 0.000000 8 H 4.304040 2.509440 0.000000 9 C 2.494255 3.187753 3.727280 0.000000 10 H 2.473156 2.894989 3.941085 1.089754 0.000000 11 C 3.652342 3.736414 3.252968 1.419443 2.249664 12 H 4.404195 3.867351 2.881591 2.261290 2.751125 13 C 2.791493 4.368332 4.993393 1.491629 2.236019 14 C 4.406585 5.032266 4.445067 2.338039 3.340843 15 O 5.566621 6.074834 5.093618 3.548472 4.527089 16 O 2.840441 4.940321 5.969476 2.504474 2.925382 17 O 3.991088 5.312029 5.324894 2.366439 3.326628 18 C 3.477152 3.987409 3.488407 3.164379 4.077179 19 H 4.265877 4.614310 3.913730 4.275539 5.146566 20 H 4.059176 4.878710 4.306719 3.291657 4.338362 21 C 2.212471 3.422743 3.927182 2.889138 3.589910 22 H 2.658590 3.698489 4.328422 3.931436 4.502009 23 H 2.446773 4.278883 4.941924 3.068901 3.812285 11 12 13 14 15 11 C 0.000000 12 H 1.090360 0.000000 13 C 2.332786 3.377557 0.000000 14 C 1.484238 2.245633 2.283415 0.000000 15 O 2.502009 2.918680 3.410686 1.222045 0.000000 16 O 3.542502 4.574870 1.222853 3.413787 4.445433 17 O 2.360128 3.360645 1.409980 1.413678 2.237406 18 C 2.879836 3.552806 3.312470 2.920677 3.495002 19 H 3.934192 4.483285 4.388898 3.898348 4.251051 20 H 2.856182 3.635947 3.066368 2.321549 2.686685 21 C 3.293818 4.127389 2.888017 3.562196 4.439528 22 H 4.349019 5.093346 3.951957 4.649195 5.447618 23 H 3.636900 4.626865 2.496122 3.559911 4.420602 16 17 18 19 20 16 O 0.000000 17 O 2.238621 0.000000 18 C 4.062867 3.195252 0.000000 19 H 5.034598 4.188944 1.127493 0.000000 20 H 3.829705 2.506209 1.124350 1.785612 0.000000 21 C 3.283550 3.339434 1.491150 2.139183 2.172551 22 H 4.166764 4.421944 2.146515 2.235781 2.957172 23 H 2.570352 2.908565 2.152905 2.793893 2.298282 21 22 23 21 C 0.000000 22 H 1.129179 0.000000 23 H 1.124822 1.793875 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204689 1.455267 0.266404 2 6 0 -1.445872 -1.226413 0.019847 3 6 0 -2.307899 -0.436103 -0.702626 4 6 0 -2.188121 0.953129 -0.583667 5 1 0 -0.922766 2.518868 0.253774 6 1 0 -1.343775 -2.305009 -0.181581 7 1 0 -2.946320 -0.870418 -1.486103 8 1 0 -2.740068 1.620422 -1.261451 9 6 0 0.219630 -0.644042 -1.190671 10 1 0 -0.127940 -1.224814 -2.044757 11 6 0 0.395217 0.763234 -1.130997 12 1 0 0.077266 1.512203 -1.856833 13 6 0 1.233635 -1.236660 -0.271129 14 6 0 1.541375 1.025456 -0.225169 15 8 0 2.138923 2.025328 0.144408 16 8 0 1.480555 -2.370973 0.113234 17 8 0 2.017785 -0.204457 0.283588 18 6 0 -0.801414 0.696696 1.487610 19 1 0 -1.367480 1.114585 2.368620 20 1 0 0.281195 0.891920 1.720005 21 6 0 -1.085045 -0.763583 1.384334 22 1 0 -1.942972 -1.025169 2.070323 23 1 0 -0.206141 -1.353658 1.764548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2138958 0.9085866 0.6971115 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6720037511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999337 -0.013180 0.001930 0.033876 Ang= -4.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.463198323939E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004281703 0.001848980 0.000264623 2 6 0.001076268 -0.010623545 0.011103582 3 6 -0.016807889 0.011878032 -0.012327666 4 6 0.008160999 0.006114670 0.001146909 5 1 -0.000908465 0.001161317 -0.000427599 6 1 -0.000575632 -0.000301405 0.001948962 7 1 -0.000747184 0.000851712 -0.000776832 8 1 0.000082248 -0.000314104 0.000289290 9 6 0.017915743 0.006851988 -0.009359546 10 1 -0.003452930 0.002556536 0.000359831 11 6 -0.006405328 -0.012306365 0.008102254 12 1 -0.001411100 -0.001607199 0.000043785 13 6 0.002645827 -0.001381299 0.001775863 14 6 0.000915626 -0.002029199 -0.001639605 15 8 -0.002602647 -0.001637597 0.001078649 16 8 0.001197211 0.002325055 -0.004098831 17 8 -0.001696001 0.000070290 -0.000859405 18 6 0.007486746 0.019367149 -0.007954096 19 1 -0.000599405 0.002170125 -0.001256092 20 1 0.000567956 -0.000874924 0.000535769 21 6 -0.000185330 -0.022147426 0.012949643 22 1 -0.001543526 -0.000700956 -0.000942434 23 1 0.001168516 -0.001271836 0.000042947 ------------------------------------------------------------------- Cartesian Forces: Max 0.022147426 RMS 0.006494657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024511319 RMS 0.004075543 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 --- -0.22438 -0.00270 0.00671 0.00841 0.01058 Eigenvalues --- 0.01125 0.01263 0.01490 0.01534 0.01590 Eigenvalues --- 0.01747 0.02198 0.02349 0.02604 0.02831 Eigenvalues --- 0.03757 0.03965 0.04392 0.04536 0.04875 Eigenvalues --- 0.04912 0.05347 0.06056 0.06257 0.06852 Eigenvalues --- 0.07874 0.08621 0.08770 0.08892 0.09128 Eigenvalues --- 0.09288 0.10032 0.11296 0.11578 0.14218 Eigenvalues --- 0.16310 0.16814 0.18838 0.19249 0.23843 Eigenvalues --- 0.26424 0.27702 0.31199 0.33647 0.33956 Eigenvalues --- 0.35163 0.35413 0.35601 0.36742 0.37119 Eigenvalues --- 0.38254 0.39212 0.39468 0.39935 0.41198 Eigenvalues --- 0.41878 0.45258 0.46150 0.52181 0.54716 Eigenvalues --- 0.65175 0.95574 0.97758 Eigenvectors required to have negative eigenvalues: A22 R7 A26 R3 R5 1 0.31352 0.29622 0.28484 0.28390 -0.26235 D51 R13 D41 R1 R9 1 -0.25556 -0.25439 0.23635 -0.23383 0.18074 RFO step: Lambda0=9.870592603D-04 Lambda=-7.78940674D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07716747 RMS(Int)= 0.00302345 Iteration 2 RMS(Cart)= 0.00376367 RMS(Int)= 0.00084860 Iteration 3 RMS(Cart)= 0.00000572 RMS(Int)= 0.00084859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63337 -0.00322 0.00000 0.00212 0.00230 2.63567 R2 2.07946 0.00052 0.00000 0.00281 0.00281 2.08228 R3 4.68819 0.00143 0.00000 -0.09726 -0.09728 4.59091 R4 2.82159 0.00070 0.00000 -0.00532 -0.00557 2.81602 R5 2.59770 0.02342 0.00000 0.03418 0.03423 2.63194 R6 2.08245 0.00072 0.00000 0.00008 0.00008 2.08253 R7 4.62869 0.00546 0.00000 -0.02714 -0.02712 4.60157 R8 2.80688 0.00707 0.00000 0.00626 0.00569 2.81258 R9 2.64458 0.00494 0.00000 -0.00485 -0.00461 2.63997 R10 2.07874 0.00079 0.00000 -0.00080 -0.00080 2.07794 R11 2.07811 -0.00041 0.00000 -0.00028 -0.00028 2.07783 R12 2.05934 0.00230 0.00000 0.00225 0.00263 2.06197 R13 2.68236 -0.01624 0.00000 -0.01354 -0.01268 2.66968 R14 2.81877 0.00107 0.00000 -0.00581 -0.00593 2.81284 R15 2.06048 0.00229 0.00000 0.00081 0.00134 2.06183 R16 2.80480 -0.00073 0.00000 0.00590 0.00607 2.81088 R17 2.31086 -0.00408 0.00000 -0.00351 -0.00351 2.30734 R18 2.66448 -0.00390 0.00000 0.00145 0.00130 2.66577 R19 2.30933 -0.00322 0.00000 -0.00215 -0.00215 2.30718 R20 2.67146 -0.00308 0.00000 -0.00585 -0.00584 2.66563 R21 2.13065 0.00041 0.00000 -0.00185 -0.00185 2.12880 R22 2.12471 0.00064 0.00000 -0.00079 -0.00079 2.12392 R23 2.81787 0.02451 0.00000 0.04837 0.04735 2.86522 R24 2.13384 -0.00037 0.00000 -0.00444 -0.00444 2.12940 R25 2.12560 0.00170 0.00000 -0.00086 -0.00086 2.12475 A1 2.12010 -0.00332 0.00000 -0.01412 -0.01415 2.10594 A2 1.42110 -0.00134 0.00000 0.02626 0.02697 1.44807 A3 2.10188 0.00316 0.00000 -0.00808 -0.00993 2.09194 A4 1.40565 0.00142 0.00000 0.00004 0.00049 1.40614 A5 2.01667 0.00016 0.00000 0.00340 0.00323 2.01990 A6 2.17983 -0.00161 0.00000 0.02529 0.02465 2.20448 A7 2.12322 0.00076 0.00000 -0.01352 -0.01324 2.10998 A8 1.46463 -0.00114 0.00000 -0.02953 -0.02886 1.43577 A9 2.04429 0.00034 0.00000 0.03625 0.03512 2.07942 A10 1.36609 0.00195 0.00000 0.04384 0.04419 1.41027 A11 2.03800 -0.00068 0.00000 -0.01222 -0.01158 2.02642 A12 2.26974 -0.00147 0.00000 -0.04822 -0.04863 2.22111 A13 2.06278 -0.00293 0.00000 -0.00025 -0.00131 2.06147 A14 2.10748 0.00267 0.00000 -0.00042 -0.00006 2.10742 A15 2.09689 0.00012 0.00000 0.00258 0.00326 2.10014 A16 2.06004 0.00406 0.00000 0.00278 0.00186 2.06190 A17 2.10776 -0.00191 0.00000 -0.00098 -0.00043 2.10733 A18 2.10252 -0.00232 0.00000 -0.00200 -0.00154 2.10098 A19 2.21526 0.00031 0.00000 -0.00926 -0.01012 2.20514 A20 2.08086 -0.00157 0.00000 0.01828 0.01849 2.09935 A21 1.85864 0.00154 0.00000 0.00758 0.00772 1.86635 A22 1.06024 0.01140 0.00000 0.04251 0.04287 1.10312 A23 2.23566 0.00198 0.00000 -0.02419 -0.02556 2.21010 A24 1.87165 0.00072 0.00000 -0.00315 -0.00401 1.86765 A25 2.10609 -0.00308 0.00000 -0.00467 -0.00635 2.09973 A26 1.12098 0.01084 0.00000 -0.00779 -0.00706 1.11392 A27 2.34558 0.00116 0.00000 0.00744 0.00731 2.35289 A28 1.90683 -0.00028 0.00000 -0.00306 -0.00342 1.90342 A29 2.02986 -0.00083 0.00000 -0.00288 -0.00301 2.02685 A30 2.35564 -0.00016 0.00000 -0.00189 -0.00204 2.35360 A31 1.90304 0.00084 0.00000 0.00018 0.00046 1.90350 A32 2.02441 -0.00068 0.00000 0.00181 0.00166 2.02607 A33 1.88378 -0.00282 0.00000 -0.00007 -0.00010 1.88369 A34 1.89145 -0.00270 0.00000 -0.01809 -0.01691 1.87454 A35 1.91867 0.00051 0.00000 0.00553 0.00702 1.92569 A36 1.97089 0.00199 0.00000 0.01227 0.00806 1.97895 A37 1.83129 0.00050 0.00000 0.02073 0.02015 1.85144 A38 1.89820 0.00164 0.00000 0.00320 0.00498 1.90318 A39 1.94712 -0.00207 0.00000 -0.02312 -0.02230 1.92482 A40 1.99871 -0.00611 0.00000 -0.00603 -0.01071 1.98800 A41 1.87688 0.00019 0.00000 -0.00160 -0.00022 1.87666 A42 1.91439 0.00240 0.00000 0.00446 0.00590 1.92029 A43 1.90636 0.00182 0.00000 -0.00309 -0.00122 1.90515 A44 1.91952 0.00272 0.00000 -0.00261 -0.00171 1.91781 A45 1.84086 -0.00066 0.00000 0.01022 0.00952 1.85037 D1 2.92403 -0.00101 0.00000 0.02656 0.02693 2.95096 D2 -0.04674 0.00030 0.00000 0.02806 0.02782 -0.01892 D3 1.64459 -0.00296 0.00000 0.00372 0.00390 1.64849 D4 -1.32618 -0.00165 0.00000 0.00523 0.00479 -1.32139 D5 -0.54786 -0.00098 0.00000 -0.04044 -0.03953 -0.58738 D6 2.76456 0.00033 0.00000 -0.03893 -0.03864 2.72592 D7 -1.91384 -0.00397 0.00000 0.00151 0.00213 -1.91171 D8 2.20367 -0.00045 0.00000 0.02439 0.02495 2.22861 D9 0.20296 -0.00141 0.00000 0.01674 0.01694 0.21990 D10 -1.68872 -0.00025 0.00000 0.13430 0.13473 -1.55399 D11 2.60219 0.00037 0.00000 0.11666 0.11647 2.71866 D12 0.41537 0.00123 0.00000 0.13369 0.13442 0.54979 D13 1.14128 -0.00090 0.00000 0.06805 0.06841 1.20969 D14 -0.85100 -0.00028 0.00000 0.05041 0.05015 -0.80085 D15 -3.03782 0.00058 0.00000 0.06744 0.06810 -2.96972 D16 2.82354 0.00023 0.00000 0.08481 0.08563 2.90917 D17 0.83126 0.00085 0.00000 0.06718 0.06737 0.89863 D18 -1.35556 0.00171 0.00000 0.08420 0.08532 -1.27024 D19 -2.91645 0.00087 0.00000 -0.01224 -0.01312 -2.92956 D20 0.03391 0.00009 0.00000 -0.00073 -0.00128 0.03263 D21 -1.65648 0.00222 0.00000 0.02508 0.02509 -1.63139 D22 1.29388 0.00144 0.00000 0.03659 0.03693 1.33081 D23 0.65182 -0.00007 0.00000 -0.03720 -0.03881 0.61300 D24 -2.68101 -0.00085 0.00000 -0.02569 -0.02697 -2.70798 D25 1.86761 -0.00040 0.00000 0.05954 0.05948 1.92709 D26 -2.24906 0.00025 0.00000 0.04298 0.04242 -2.20665 D27 -0.23777 0.00073 0.00000 0.05529 0.05406 -0.18370 D28 -0.74255 0.00303 0.00000 0.14272 0.14230 -0.60025 D29 1.37946 0.00152 0.00000 0.13367 0.13370 1.51316 D30 -2.91022 0.00206 0.00000 0.14711 0.14784 -2.76238 D31 2.80465 0.00180 0.00000 0.12007 0.11892 2.92357 D32 -1.35653 0.00028 0.00000 0.11102 0.11032 -1.24620 D33 0.63698 0.00082 0.00000 0.12446 0.12446 0.76144 D34 1.10695 0.00051 0.00000 0.09759 0.09616 1.20311 D35 -3.05423 -0.00101 0.00000 0.08855 0.08756 -2.96667 D36 -1.06072 -0.00046 0.00000 0.10199 0.10170 -0.95903 D37 -0.00524 0.00073 0.00000 -0.00263 -0.00334 -0.00858 D38 2.96607 -0.00053 0.00000 -0.00403 -0.00411 2.96195 D39 -2.95680 0.00121 0.00000 -0.01373 -0.01475 -2.97155 D40 0.01451 -0.00005 0.00000 -0.01513 -0.01553 -0.00102 D41 -2.05608 0.00865 0.00000 0.08932 0.08942 -1.96666 D42 1.68197 0.00762 0.00000 0.05073 0.05070 1.73266 D43 0.17707 -0.00219 0.00000 -0.15915 -0.15868 0.01840 D44 -2.56659 -0.00035 0.00000 -0.07218 -0.07224 -2.63884 D45 2.78203 -0.00209 0.00000 -0.12059 -0.12014 2.66189 D46 0.03836 -0.00025 0.00000 -0.03362 -0.03371 0.00466 D47 -0.56961 0.00204 0.00000 0.10459 0.10487 -0.46474 D48 2.62129 0.00060 0.00000 0.06441 0.06481 2.68610 D49 3.05936 0.00136 0.00000 0.07934 0.07936 3.13873 D50 -0.03293 -0.00008 0.00000 0.03916 0.03931 0.00638 D51 1.88281 -0.00431 0.00000 0.04790 0.04741 1.93022 D52 -1.70359 -0.00541 0.00000 -0.04988 -0.04966 -1.75326 D53 3.09408 0.00008 0.00000 0.02661 0.02639 3.12047 D54 -0.03192 0.00041 0.00000 0.01773 0.01767 -0.01426 D55 0.31493 0.00045 0.00000 0.11122 0.11158 0.42651 D56 -2.81107 0.00078 0.00000 0.10233 0.10285 -2.70822 D57 0.01307 0.00026 0.00000 -0.02840 -0.02839 -0.01531 D58 -3.08922 -0.00095 0.00000 -0.06076 -0.06037 3.13359 D59 0.01108 -0.00051 0.00000 0.00707 0.00715 0.01823 D60 -3.11824 -0.00026 0.00000 0.00012 0.00030 -3.11794 D61 0.20584 -0.00069 0.00000 -0.17598 -0.17586 0.02999 D62 -1.89993 0.00186 0.00000 -0.16756 -0.16754 -2.06747 D63 2.37078 0.00010 0.00000 -0.17663 -0.17733 2.19346 D64 2.30607 -0.00168 0.00000 -0.18872 -0.18860 2.11748 D65 0.20030 0.00086 0.00000 -0.18030 -0.18028 0.02002 D66 -1.81217 -0.00090 0.00000 -0.18937 -0.19007 -2.00224 D67 -1.96550 -0.00127 0.00000 -0.17465 -0.17386 -2.13936 D68 2.21191 0.00128 0.00000 -0.16623 -0.16554 2.04637 D69 0.19944 -0.00048 0.00000 -0.17530 -0.17533 0.02411 Item Value Threshold Converged? Maximum Force 0.024511 0.000015 NO RMS Force 0.004076 0.000010 NO Maximum Displacement 0.335424 0.000060 NO RMS Displacement 0.077508 0.000040 NO Predicted change in Energy=-4.592643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129673 5.759757 -2.129618 2 6 0 -4.417574 3.515343 -1.320961 3 6 0 -5.171551 4.528249 -1.908600 4 6 0 -4.507733 5.682830 -2.330417 5 1 0 -2.537120 6.560861 -2.600025 6 1 0 -4.847578 2.514660 -1.153062 7 1 0 -6.221084 4.357491 -2.188674 8 1 0 -5.028493 6.429905 -2.946595 9 6 0 -3.425286 3.060346 -3.200525 10 1 0 -4.363444 2.679810 -3.607531 11 6 0 -2.738604 4.220330 -3.623274 12 1 0 -3.051799 4.913465 -4.405521 13 6 0 -2.401276 2.119793 -2.669144 14 6 0 -1.293013 3.991034 -3.358314 15 8 0 -0.271656 4.634918 -3.539564 16 8 0 -2.431122 1.000204 -2.182879 17 8 0 -1.128583 2.719992 -2.769098 18 6 0 -2.518021 5.122049 -0.929691 19 1 0 -2.527446 5.885031 -0.100956 20 1 0 -1.436398 4.884790 -1.122106 21 6 0 -3.254356 3.880004 -0.467065 22 1 0 -3.640000 4.046678 0.578518 23 1 0 -2.539724 3.014561 -0.399904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711090 0.000000 3 C 2.394729 1.392760 0.000000 4 C 1.394736 2.392725 1.397012 0.000000 5 H 1.101893 3.800959 3.398500 2.174153 0.000000 6 H 3.799409 1.102025 2.174934 3.396905 4.878899 7 H 3.395094 2.171357 1.099600 2.170757 4.312266 8 H 2.173032 3.392725 2.171220 1.099539 2.518770 9 C 2.919083 2.173573 2.621689 2.967525 3.661016 10 H 3.632146 2.435046 2.637448 3.266492 4.406028 11 C 2.180316 2.935404 2.992349 2.634427 2.562366 12 H 2.429405 3.651657 3.297932 2.649099 2.497724 13 C 3.751131 2.798323 3.748801 4.152966 4.443682 14 C 2.830441 3.760315 4.175324 3.775337 2.954118 15 O 3.379567 4.833662 5.165307 4.528190 3.118384 16 O 4.810837 3.318858 4.475744 5.124556 5.577289 17 O 3.695060 3.680645 4.511745 4.515474 4.094488 18 C 1.490172 2.518511 2.889997 2.497091 2.204667 19 H 2.119868 3.267479 3.478466 2.988799 2.588858 20 H 2.155882 3.286691 3.833674 3.395583 2.490993 21 C 2.512588 1.488352 2.484730 2.879795 3.500134 22 H 3.244853 2.120131 2.960289 3.448457 4.200070 23 H 3.297886 2.150685 3.390269 3.836613 4.173342 6 7 8 9 10 6 H 0.000000 7 H 2.520921 0.000000 8 H 4.310294 2.508309 0.000000 9 C 2.552018 3.243905 3.740144 0.000000 10 H 2.507206 2.877255 3.865532 1.091147 0.000000 11 C 3.668655 3.768894 3.253261 1.412731 2.239096 12 H 4.422395 3.907414 2.887105 2.241775 2.710426 13 C 2.904964 4.452985 5.055325 1.488490 2.245950 14 C 4.435961 5.078212 4.480114 2.331880 3.347979 15 O 5.579422 6.107174 5.118700 3.541131 4.535394 16 O 3.032056 5.063125 6.067228 2.503628 2.929946 17 O 4.060131 5.380694 5.385560 2.361528 3.341992 18 C 3.503599 3.985256 3.475753 3.198505 4.067056 19 H 4.224848 4.509425 3.827504 4.288623 5.093172 20 H 4.153868 4.930399 4.315007 3.406478 4.427964 21 C 2.207513 3.463151 3.974623 2.858822 3.540208 22 H 2.608389 3.796834 4.475947 3.911536 4.462589 23 H 2.478575 4.307618 4.933982 2.937651 3.704981 11 12 13 14 15 11 C 0.000000 12 H 1.091071 0.000000 13 C 2.331611 3.353026 0.000000 14 C 1.487452 2.245183 2.281391 0.000000 15 O 2.502943 2.925178 3.408631 1.220905 0.000000 16 O 3.540974 4.543015 1.220994 3.409106 4.440162 17 O 2.360678 3.344841 1.410666 1.410588 2.234923 18 C 2.849060 3.522757 3.471724 2.945853 3.477770 19 H 3.901608 4.443891 4.559444 3.965026 4.298301 20 H 2.897083 3.659393 3.312027 2.412465 2.695026 21 C 3.216128 4.076826 2.945376 3.495499 4.348177 22 H 4.300898 5.092930 3.974246 4.583676 5.352604 23 H 3.447252 4.462401 2.443200 3.355589 4.198470 16 17 18 19 20 16 O 0.000000 17 O 2.235606 0.000000 18 C 4.309018 3.329239 0.000000 19 H 5.310859 4.369585 1.126514 0.000000 20 H 4.147857 2.737459 1.123931 1.798225 0.000000 21 C 3.451809 3.341242 1.516208 2.163924 2.177990 22 H 4.285756 4.390199 2.165630 2.253664 2.906959 23 H 2.692290 2.773296 2.173166 2.886022 2.288374 21 22 23 21 C 0.000000 22 H 1.126829 0.000000 23 H 1.124367 1.798105 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348538 1.373064 0.139782 2 6 0 -1.375145 -1.337885 0.132052 3 6 0 -2.300552 -0.670838 -0.666979 4 6 0 -2.283861 0.726074 -0.667598 5 1 0 -1.174944 2.456707 0.041031 6 1 0 -1.210506 -2.422028 0.022565 7 1 0 -2.907118 -1.219221 -1.402148 8 1 0 -2.876073 1.288895 -1.403468 9 6 0 0.281678 -0.695201 -1.119473 10 1 0 -0.080918 -1.328665 -1.930553 11 6 0 0.313100 0.717151 -1.110224 12 1 0 -0.034059 1.381219 -1.903276 13 6 0 1.392096 -1.159315 -0.243590 14 6 0 1.445694 1.121430 -0.234837 15 8 0 1.931132 2.188051 0.107623 16 8 0 1.815615 -2.250606 0.103599 17 8 0 2.064314 -0.036063 0.282154 18 6 0 -0.950053 0.770124 1.442966 19 1 0 -1.664177 1.154899 2.224636 20 1 0 0.069137 1.134074 1.746303 21 6 0 -0.987979 -0.745609 1.441443 22 1 0 -1.735738 -1.097563 2.207426 23 1 0 0.007263 -1.153349 1.769227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2152594 0.8860717 0.6797540 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8093400635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998657 0.024178 0.000435 -0.045819 Ang= 5.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502293011135E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001668983 0.001072941 0.000174762 2 6 -0.001423312 0.001151543 0.000849136 3 6 -0.001759132 -0.000769410 -0.001300790 4 6 0.002631488 0.001650893 0.000600630 5 1 -0.000198215 0.000214997 -0.000192896 6 1 -0.000289204 0.000197359 0.000419380 7 1 -0.000086318 0.000100712 -0.000063155 8 1 -0.000005904 0.000046367 0.000217080 9 6 0.005128587 0.002258503 -0.001832945 10 1 -0.000912218 0.000458785 -0.000142343 11 6 -0.001779176 -0.004568898 0.002440492 12 1 -0.000819951 0.000001989 -0.000485072 13 6 0.000951267 0.000455535 0.000455693 14 6 0.000372536 -0.000875060 0.000120681 15 8 -0.000681340 -0.000412014 0.000301058 16 8 0.000222651 0.000750618 -0.000759557 17 8 -0.000906172 0.000025910 -0.000321500 18 6 0.000455278 0.003458490 -0.001527642 19 1 -0.000001487 0.000387935 -0.000243949 20 1 0.000104077 -0.000144419 -0.000273509 21 6 0.000989079 -0.004919713 0.002106122 22 1 -0.000586022 -0.000121238 -0.000380220 23 1 0.000262470 -0.000421825 -0.000161458 ------------------------------------------------------------------- Cartesian Forces: Max 0.005128587 RMS 0.001429210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005015198 RMS 0.000798091 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 9 10 12 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20740 0.00129 0.00545 0.00833 0.00977 Eigenvalues --- 0.01087 0.01226 0.01443 0.01555 0.01584 Eigenvalues --- 0.01712 0.02182 0.02365 0.02592 0.02897 Eigenvalues --- 0.03793 0.03921 0.04395 0.04551 0.04849 Eigenvalues --- 0.04906 0.05353 0.06089 0.06327 0.06854 Eigenvalues --- 0.07908 0.08547 0.08791 0.08896 0.09177 Eigenvalues --- 0.09329 0.10037 0.11288 0.11521 0.14267 Eigenvalues --- 0.16322 0.16961 0.18872 0.19385 0.23822 Eigenvalues --- 0.26499 0.28304 0.31226 0.33737 0.33992 Eigenvalues --- 0.35187 0.35469 0.35663 0.36789 0.37359 Eigenvalues --- 0.38293 0.39267 0.39479 0.39962 0.41304 Eigenvalues --- 0.42203 0.45328 0.46260 0.52525 0.55360 Eigenvalues --- 0.65423 0.95581 0.97815 Eigenvectors required to have negative eigenvalues: R7 A22 R3 A26 R5 1 0.31816 0.31474 0.30230 0.28977 -0.26436 R13 D51 D41 R1 R9 1 -0.24561 -0.23612 0.23114 -0.23042 0.18137 RFO step: Lambda0=8.210227724D-05 Lambda=-4.40818218D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01393244 RMS(Int)= 0.00010579 Iteration 2 RMS(Cart)= 0.00012372 RMS(Int)= 0.00004688 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63567 -0.00175 0.00000 -0.00101 -0.00104 2.63463 R2 2.08228 0.00013 0.00000 0.00064 0.00064 2.08292 R3 4.59091 0.00020 0.00000 -0.02073 -0.02070 4.57021 R4 2.81602 -0.00034 0.00000 -0.00100 -0.00098 2.81504 R5 2.63194 0.00135 0.00000 0.00307 0.00305 2.63499 R6 2.08253 0.00000 0.00000 0.00053 0.00053 2.08306 R7 4.60157 0.00071 0.00000 -0.01689 -0.01692 4.58465 R8 2.81258 0.00099 0.00000 0.00338 0.00335 2.81593 R9 2.63997 0.00139 0.00000 -0.00049 -0.00054 2.63943 R10 2.07794 0.00008 0.00000 -0.00012 -0.00012 2.07782 R11 2.07783 -0.00009 0.00000 -0.00023 -0.00023 2.07760 R12 2.06197 0.00118 0.00000 0.00207 0.00214 2.06411 R13 2.66968 -0.00502 0.00000 -0.00540 -0.00533 2.66435 R14 2.81284 -0.00014 0.00000 -0.00067 -0.00067 2.81217 R15 2.06183 0.00153 0.00000 0.00173 0.00173 2.06356 R16 2.81088 0.00001 0.00000 0.00147 0.00148 2.81235 R17 2.30734 -0.00100 0.00000 -0.00088 -0.00088 2.30647 R18 2.66577 -0.00157 0.00000 -0.00369 -0.00369 2.66208 R19 2.30718 -0.00083 0.00000 -0.00075 -0.00075 2.30643 R20 2.66563 -0.00118 0.00000 -0.00201 -0.00202 2.66361 R21 2.12880 0.00008 0.00000 -0.00031 -0.00031 2.12849 R22 2.12392 0.00018 0.00000 0.00015 0.00015 2.12407 R23 2.86522 0.00441 0.00000 0.01157 0.01157 2.87678 R24 2.12940 -0.00017 0.00000 -0.00113 -0.00113 2.12827 R25 2.12475 0.00048 0.00000 -0.00144 -0.00144 2.12330 A1 2.10594 -0.00053 0.00000 -0.00387 -0.00388 2.10206 A2 1.44807 0.00024 0.00000 0.00346 0.00352 1.45159 A3 2.09194 0.00038 0.00000 -0.00174 -0.00179 2.09016 A4 1.40614 0.00042 0.00000 0.00530 0.00533 1.41147 A5 2.01990 0.00022 0.00000 0.00260 0.00260 2.02250 A6 2.20448 -0.00111 0.00000 -0.00269 -0.00274 2.20174 A7 2.10998 -0.00024 0.00000 -0.00857 -0.00864 2.10134 A8 1.43577 0.00033 0.00000 0.00545 0.00553 1.44129 A9 2.07942 0.00042 0.00000 0.01104 0.01111 2.09053 A10 1.41027 0.00038 0.00000 0.00960 0.00968 1.41995 A11 2.02642 -0.00009 0.00000 -0.00521 -0.00520 2.02122 A12 2.22111 -0.00110 0.00000 -0.01292 -0.01305 2.20805 A13 2.06147 -0.00022 0.00000 0.00052 0.00044 2.06191 A14 2.10742 0.00026 0.00000 -0.00029 -0.00029 2.10713 A15 2.10014 -0.00005 0.00000 0.00166 0.00168 2.10183 A16 2.06190 0.00065 0.00000 -0.00232 -0.00239 2.05952 A17 2.10733 -0.00031 0.00000 0.00160 0.00164 2.10897 A18 2.10098 -0.00038 0.00000 0.00098 0.00101 2.10200 A19 2.20514 -0.00058 0.00000 -0.00848 -0.00841 2.19673 A20 2.09935 0.00023 0.00000 0.00592 0.00585 2.10520 A21 1.86635 0.00046 0.00000 0.00080 0.00079 1.86715 A22 1.10312 0.00171 0.00000 0.00114 0.00121 1.10432 A23 2.21010 -0.00006 0.00000 -0.00768 -0.00770 2.20240 A24 1.86765 0.00009 0.00000 -0.00053 -0.00056 1.86709 A25 2.09973 -0.00006 0.00000 0.00175 0.00171 2.10144 A26 1.11392 0.00176 0.00000 0.00011 0.00009 1.11401 A27 2.35289 0.00012 0.00000 0.00057 0.00056 2.35344 A28 1.90342 0.00012 0.00000 0.00016 0.00016 1.90357 A29 2.02685 -0.00024 0.00000 -0.00066 -0.00068 2.02617 A30 2.35360 -0.00002 0.00000 0.00051 0.00049 2.35410 A31 1.90350 0.00018 0.00000 -0.00039 -0.00038 1.90311 A32 2.02607 -0.00016 0.00000 -0.00008 -0.00009 2.02597 A33 1.88369 -0.00086 0.00000 0.00008 0.00009 1.88378 A34 1.87454 -0.00048 0.00000 -0.00206 -0.00204 1.87250 A35 1.92569 -0.00014 0.00000 -0.00209 -0.00203 1.92366 A36 1.97895 0.00042 0.00000 0.00282 0.00270 1.98165 A37 1.85144 0.00014 0.00000 0.00222 0.00220 1.85364 A38 1.90318 0.00025 0.00000 0.00151 0.00159 1.90477 A39 1.92482 -0.00021 0.00000 -0.00235 -0.00235 1.92246 A40 1.98800 -0.00137 0.00000 -0.00873 -0.00894 1.97906 A41 1.87666 -0.00004 0.00000 -0.00571 -0.00568 1.87098 A42 1.92029 0.00038 0.00000 0.00659 0.00666 1.92695 A43 1.90515 0.00036 0.00000 -0.00121 -0.00119 1.90396 A44 1.91781 0.00080 0.00000 0.00505 0.00508 1.92290 A45 1.85037 -0.00006 0.00000 0.00463 0.00461 1.85498 D1 2.95096 -0.00036 0.00000 -0.00688 -0.00684 2.94411 D2 -0.01892 0.00002 0.00000 -0.00869 -0.00869 -0.02761 D3 1.64849 -0.00118 0.00000 -0.01660 -0.01659 1.63190 D4 -1.32139 -0.00080 0.00000 -0.01841 -0.01843 -1.33983 D5 -0.58738 -0.00012 0.00000 -0.01508 -0.01503 -0.60241 D6 2.72592 0.00025 0.00000 -0.01688 -0.01687 2.70905 D7 -1.91171 -0.00072 0.00000 -0.01036 -0.01032 -1.92203 D8 2.22861 0.00002 0.00000 -0.00401 -0.00399 2.22463 D9 0.21990 -0.00039 0.00000 -0.01071 -0.01070 0.20920 D10 -1.55399 -0.00022 0.00000 0.02330 0.02334 -1.53065 D11 2.71866 -0.00004 0.00000 0.02290 0.02292 2.74158 D12 0.54979 0.00003 0.00000 0.02552 0.02560 0.57539 D13 1.20969 -0.00016 0.00000 0.01412 0.01414 1.22383 D14 -0.80085 0.00001 0.00000 0.01372 0.01372 -0.78713 D15 -2.96972 0.00008 0.00000 0.01634 0.01640 -2.95332 D16 2.90917 -0.00005 0.00000 0.02190 0.02194 2.93111 D17 0.89863 0.00012 0.00000 0.02150 0.02152 0.92015 D18 -1.27024 0.00019 0.00000 0.02412 0.02420 -1.24604 D19 -2.92956 -0.00004 0.00000 -0.02272 -0.02272 -2.95228 D20 0.03263 -0.00008 0.00000 -0.01066 -0.01066 0.02198 D21 -1.63139 0.00072 0.00000 -0.00491 -0.00494 -1.63633 D22 1.33081 0.00067 0.00000 0.00715 0.00712 1.33793 D23 0.61300 -0.00027 0.00000 -0.01382 -0.01389 0.59911 D24 -2.70798 -0.00032 0.00000 -0.00177 -0.00183 -2.70981 D25 1.92709 0.00045 0.00000 0.00943 0.00942 1.93651 D26 -2.20665 0.00000 0.00000 -0.00366 -0.00363 -2.21027 D27 -0.18370 -0.00003 0.00000 -0.00536 -0.00534 -0.18905 D28 -0.60025 0.00061 0.00000 0.02589 0.02584 -0.57441 D29 1.51316 0.00017 0.00000 0.01477 0.01481 1.52797 D30 -2.76238 0.00028 0.00000 0.02053 0.02058 -2.74181 D31 2.92357 0.00044 0.00000 0.03536 0.03528 2.95885 D32 -1.24620 -0.00001 0.00000 0.02424 0.02425 -1.22196 D33 0.76144 0.00010 0.00000 0.03000 0.03001 0.79145 D34 1.20311 0.00065 0.00000 0.03422 0.03408 1.23718 D35 -2.96667 0.00021 0.00000 0.02311 0.02305 -2.94362 D36 -0.95903 0.00031 0.00000 0.02887 0.02881 -0.93021 D37 -0.00858 0.00031 0.00000 0.01116 0.01112 0.00254 D38 2.96195 -0.00006 0.00000 0.01302 0.01302 2.97497 D39 -2.97155 0.00032 0.00000 -0.00064 -0.00070 -2.97225 D40 -0.00102 -0.00005 0.00000 0.00123 0.00121 0.00019 D41 -1.96666 0.00139 0.00000 0.01858 0.01862 -1.94804 D42 1.73266 0.00100 0.00000 0.02209 0.02214 1.75481 D43 0.01840 -0.00038 0.00000 -0.01664 -0.01657 0.00183 D44 -2.63884 -0.00031 0.00000 -0.00384 -0.00382 -2.64266 D45 2.66189 -0.00004 0.00000 -0.01795 -0.01789 2.64400 D46 0.00466 0.00002 0.00000 -0.00515 -0.00514 -0.00048 D47 -0.46474 0.00029 0.00000 0.00458 0.00459 -0.46015 D48 2.68610 -0.00004 0.00000 -0.00474 -0.00473 2.68137 D49 3.13873 0.00026 0.00000 0.01061 0.01061 -3.13385 D50 0.00638 -0.00006 0.00000 0.00129 0.00129 0.00767 D51 1.93022 -0.00043 0.00000 0.01234 0.01239 1.94261 D52 -1.75326 -0.00046 0.00000 -0.00302 -0.00295 -1.75620 D53 3.12047 0.00007 0.00000 0.01394 0.01393 3.13440 D54 -0.01426 0.00002 0.00000 0.00742 0.00741 -0.00685 D55 0.42651 0.00013 0.00000 0.02886 0.02888 0.45538 D56 -2.70822 0.00009 0.00000 0.02233 0.02235 -2.68587 D57 -0.01531 0.00009 0.00000 0.00336 0.00336 -0.01195 D58 3.13359 -0.00017 0.00000 -0.00401 -0.00400 3.12959 D59 0.01823 -0.00008 0.00000 -0.00659 -0.00659 0.01165 D60 -3.11794 -0.00011 0.00000 -0.01175 -0.01174 -3.12968 D61 0.02999 -0.00017 0.00000 -0.02961 -0.02957 0.00041 D62 -2.06747 0.00052 0.00000 -0.01570 -0.01571 -2.08318 D63 2.19346 -0.00007 0.00000 -0.02341 -0.02344 2.17001 D64 2.11748 -0.00034 0.00000 -0.02936 -0.02931 2.08816 D65 0.02002 0.00036 0.00000 -0.01545 -0.01545 0.00457 D66 -2.00224 -0.00023 0.00000 -0.02316 -0.02319 -2.02542 D67 -2.13936 -0.00014 0.00000 -0.02713 -0.02707 -2.16643 D68 2.04637 0.00055 0.00000 -0.01322 -0.01320 2.03317 D69 0.02411 -0.00003 0.00000 -0.02093 -0.02094 0.00317 Item Value Threshold Converged? Maximum Force 0.005015 0.000015 NO RMS Force 0.000798 0.000010 NO Maximum Displacement 0.052494 0.000060 NO RMS Displacement 0.013946 0.000040 NO Predicted change in Energy=-1.844417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.130751 5.762052 -2.137182 2 6 0 -4.420969 3.523084 -1.324514 3 6 0 -5.173959 4.537898 -1.913956 4 6 0 -4.509576 5.693268 -2.331755 5 1 0 -2.539015 6.561685 -2.611896 6 1 0 -4.866385 2.531073 -1.143959 7 1 0 -6.225681 4.370587 -2.187572 8 1 0 -5.031402 6.447280 -2.938288 9 6 0 -3.420426 3.051213 -3.187752 10 1 0 -4.361355 2.677463 -3.597682 11 6 0 -2.740458 4.213042 -3.606855 12 1 0 -3.059860 4.898118 -4.394947 13 6 0 -2.391870 2.108730 -2.669731 14 6 0 -1.292718 3.986961 -3.346521 15 8 0 -0.275030 4.638923 -3.516521 16 8 0 -2.415328 0.982758 -2.199275 17 8 0 -1.122512 2.710926 -2.772490 18 6 0 -2.521298 5.128785 -0.934429 19 1 0 -2.546196 5.891301 -0.105810 20 1 0 -1.435969 4.904181 -1.121539 21 6 0 -3.245834 3.870601 -0.476713 22 1 0 -3.625970 4.025394 0.572066 23 1 0 -2.528972 3.006779 -0.427683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.708887 0.000000 3 C 2.392296 1.394376 0.000000 4 C 1.394184 2.394178 1.396725 0.000000 5 H 1.102233 3.798973 3.394961 2.171575 0.000000 6 H 3.799756 1.102307 2.171369 3.396712 4.880299 7 H 3.393715 2.172583 1.099535 2.171472 4.309578 8 H 2.173427 3.395264 2.171478 1.099417 2.516270 9 C 2.921688 2.166888 2.628244 2.983192 3.664957 10 H 3.627966 2.426092 2.637513 3.274083 4.402259 11 C 2.170645 2.917060 2.982174 2.635665 2.558642 12 H 2.418453 3.629173 3.279403 2.643993 2.493593 13 C 3.765144 2.815537 3.769890 4.177058 4.455760 14 C 2.826980 3.753618 4.173703 3.780133 2.953326 15 O 3.364392 4.820664 5.155378 4.521801 3.104994 16 O 4.832943 3.352769 4.508933 5.156776 5.595532 17 O 3.707561 3.692702 4.526491 4.534403 4.106168 18 C 1.489656 2.517775 2.888811 2.494877 2.206221 19 H 2.117754 3.257064 3.465001 2.974712 2.594211 20 H 2.154009 3.295277 3.838574 3.396224 2.487004 21 C 2.519522 1.490126 2.495720 2.891425 3.507211 22 H 3.255955 2.116921 2.973086 3.463342 4.213295 23 H 3.297886 2.156508 3.398424 3.842591 4.172318 6 7 8 9 10 6 H 0.000000 7 H 2.514085 0.000000 8 H 4.310861 2.510484 0.000000 9 C 2.557036 3.257386 3.767061 0.000000 10 H 2.509430 2.886311 3.885265 1.092282 0.000000 11 C 3.662573 3.766426 3.269133 1.409912 2.232800 12 H 4.408555 3.895281 2.899782 2.235707 2.694593 13 C 2.937615 4.477341 5.085496 1.488135 2.250205 14 C 4.443195 5.081777 4.494172 2.329801 3.345804 15 O 5.581453 6.103143 5.121287 3.538704 4.533428 16 O 3.085232 5.098658 6.103359 2.503161 2.935062 17 O 4.086691 5.398049 5.409922 2.359798 3.342480 18 C 3.505916 3.983426 3.471959 3.194089 4.060506 19 H 4.213331 4.492762 3.808975 4.281209 5.081017 20 H 4.171319 4.935837 4.313799 3.411861 4.432544 21 C 2.205842 3.472248 3.985835 2.837537 3.522558 22 H 2.591596 3.807001 4.490362 3.889410 4.443479 23 H 2.490552 4.315418 4.939872 2.900801 3.676271 11 12 13 14 15 11 C 0.000000 12 H 1.091988 0.000000 13 C 2.329773 3.347128 0.000000 14 C 1.488233 2.247709 2.279019 0.000000 15 O 2.503571 2.931568 3.405868 1.220509 0.000000 16 O 3.538605 4.535024 1.220530 3.406122 4.436615 17 O 2.360141 3.342080 1.408711 1.409520 2.233603 18 C 2.833457 3.509764 3.485507 2.937918 3.457295 19 H 3.887366 4.432490 4.572237 3.962313 4.284810 20 H 2.890702 3.654074 3.335445 2.410883 2.674711 21 C 3.189116 4.054990 2.939859 3.473327 4.319309 22 H 4.275830 5.074776 3.963061 4.560796 5.321819 23 H 3.406895 4.426984 2.419105 3.317935 4.157531 16 17 18 19 20 16 O 0.000000 17 O 2.233050 0.000000 18 C 4.335967 3.343817 0.000000 19 H 5.337932 4.387806 1.126348 0.000000 20 H 4.183088 2.763017 1.124009 1.799643 0.000000 21 C 3.463611 3.335256 1.522329 2.170320 2.181674 22 H 4.289945 4.379632 2.169631 2.259875 2.904594 23 H 2.692233 2.750232 2.181687 2.902475 2.297004 21 22 23 21 C 0.000000 22 H 1.126233 0.000000 23 H 1.123603 1.800133 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.376899 1.351376 0.127070 2 6 0 -1.355416 -1.357374 0.143852 3 6 0 -2.297503 -0.712812 -0.656958 4 6 0 -2.310172 0.683834 -0.664850 5 1 0 -1.223845 2.437119 0.014578 6 1 0 -1.190388 -2.442957 0.047126 7 1 0 -2.902215 -1.279241 -1.379770 8 1 0 -2.924996 1.231100 -1.393690 9 6 0 0.292506 -0.706492 -1.103590 10 1 0 -0.066108 -1.348464 -1.911270 11 6 0 0.288353 0.703412 -1.105318 12 1 0 -0.073936 1.346118 -1.910372 13 6 0 1.425152 -1.136681 -0.239531 14 6 0 1.418117 1.142327 -0.241707 15 8 0 1.872589 2.222674 0.098802 16 8 0 1.885831 -2.213919 0.102560 17 8 0 2.074528 0.004826 0.270118 18 6 0 -0.965366 0.768750 1.434840 19 1 0 -1.694682 1.137581 2.209902 20 1 0 0.041601 1.166054 1.737433 21 6 0 -0.953268 -0.753494 1.445420 22 1 0 -1.680399 -1.122214 2.222419 23 1 0 0.058356 -1.130810 1.756441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196928 0.8838377 0.6775600 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7879257597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.003201 -0.001848 -0.010304 Ang= 1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504007254755E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349846 0.000217322 -0.000103260 2 6 -0.000023155 -0.000570437 0.000104692 3 6 -0.000401429 0.000507213 0.000296614 4 6 -0.000272501 -0.000367341 0.000067281 5 1 0.000061964 0.000114815 0.000134050 6 1 0.000032311 -0.000099140 -0.000000239 7 1 0.000022433 0.000036534 -0.000022735 8 1 0.000034347 -0.000015145 -0.000018097 9 6 0.000083995 0.000135382 0.000248916 10 1 -0.000098710 -0.000311344 0.000005909 11 6 0.000645569 0.000380400 0.000346319 12 1 -0.000182745 -0.000094780 -0.000488713 13 6 -0.000469829 -0.000460439 -0.000160733 14 6 -0.000103492 0.000133671 -0.000267255 15 8 0.000115486 0.000053081 -0.000157480 16 8 -0.000080834 -0.000282956 -0.000003142 17 8 0.000653508 0.000122346 0.000144281 18 6 0.000130188 0.000088980 0.000219096 19 1 -0.000041377 -0.000050001 -0.000017995 20 1 -0.000044273 -0.000193450 0.000073177 21 6 -0.000572069 0.000765518 -0.000240495 22 1 0.000079679 -0.000070017 0.000092457 23 1 0.000081088 -0.000040210 -0.000252649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765518 RMS 0.000263147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748049 RMS 0.000184896 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 9 10 12 13 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19588 -0.00024 0.00662 0.00804 0.00984 Eigenvalues --- 0.01077 0.01181 0.01470 0.01543 0.01601 Eigenvalues --- 0.01651 0.02350 0.02380 0.02636 0.02844 Eigenvalues --- 0.03796 0.03902 0.04383 0.04554 0.04805 Eigenvalues --- 0.04901 0.05338 0.06088 0.06355 0.06814 Eigenvalues --- 0.07882 0.08503 0.08797 0.08914 0.09169 Eigenvalues --- 0.09333 0.10045 0.11278 0.11456 0.14300 Eigenvalues --- 0.16319 0.16995 0.18906 0.19613 0.23801 Eigenvalues --- 0.26533 0.28421 0.31240 0.33739 0.33991 Eigenvalues --- 0.35188 0.35472 0.35665 0.36809 0.37622 Eigenvalues --- 0.38307 0.39251 0.39545 0.39982 0.41353 Eigenvalues --- 0.42280 0.45334 0.46336 0.52675 0.55489 Eigenvalues --- 0.65632 0.95581 0.97831 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R5 1 0.33618 0.31467 0.30698 0.29488 -0.25508 R13 D41 R1 D51 R9 1 -0.24327 0.23111 -0.23080 -0.22586 0.18079 RFO step: Lambda0=9.246217568D-07 Lambda=-3.98951525D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07707372 RMS(Int)= 0.01311644 Iteration 2 RMS(Cart)= 0.01150323 RMS(Int)= 0.00099119 Iteration 3 RMS(Cart)= 0.00020107 RMS(Int)= 0.00096901 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00096901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63463 0.00046 0.00000 0.02326 0.02347 2.65809 R2 2.08292 0.00006 0.00000 -0.00307 -0.00307 2.07985 R3 4.57021 0.00036 0.00000 -0.02269 -0.02299 4.54722 R4 2.81504 0.00001 0.00000 0.00494 0.00442 2.81946 R5 2.63499 0.00033 0.00000 -0.01482 -0.01417 2.62082 R6 2.08306 0.00008 0.00000 0.00080 0.00080 2.08386 R7 4.58465 0.00007 0.00000 0.04794 0.04824 4.63289 R8 2.81593 -0.00018 0.00000 -0.01283 -0.01285 2.80308 R9 2.63943 0.00006 0.00000 -0.00215 -0.00128 2.63815 R10 2.07782 -0.00002 0.00000 -0.00015 -0.00015 2.07767 R11 2.07760 -0.00002 0.00000 -0.00005 -0.00005 2.07754 R12 2.06411 0.00036 0.00000 0.00538 0.00500 2.06912 R13 2.66435 0.00035 0.00000 0.00788 0.00817 2.67252 R14 2.81217 0.00017 0.00000 -0.00599 -0.00613 2.80604 R15 2.06356 0.00026 0.00000 0.00511 0.00531 2.06887 R16 2.81235 0.00002 0.00000 0.00428 0.00467 2.81703 R17 2.30647 0.00026 0.00000 0.00014 0.00014 2.30660 R18 2.66208 0.00075 0.00000 0.01751 0.01699 2.67906 R19 2.30643 0.00015 0.00000 -0.00004 -0.00004 2.30638 R20 2.66361 0.00037 0.00000 0.00016 -0.00005 2.66356 R21 2.12849 -0.00005 0.00000 0.00069 0.00069 2.12918 R22 2.12407 -0.00002 0.00000 -0.00256 -0.00256 2.12151 R23 2.87678 -0.00010 0.00000 -0.00833 -0.00912 2.86767 R24 2.12827 0.00005 0.00000 -0.00031 -0.00031 2.12796 R25 2.12330 0.00007 0.00000 0.00600 0.00600 2.12931 A1 2.10206 0.00017 0.00000 0.01900 0.01966 2.12172 A2 1.45159 0.00015 0.00000 0.00755 0.00897 1.46056 A3 2.09016 -0.00030 0.00000 -0.04204 -0.04360 2.04656 A4 1.41147 0.00000 0.00000 -0.00889 -0.00939 1.40208 A5 2.02250 0.00009 0.00000 0.01145 0.01200 2.03450 A6 2.20174 0.00003 0.00000 0.04116 0.04078 2.24252 A7 2.10134 0.00020 0.00000 0.00651 0.00713 2.10847 A8 1.44129 0.00033 0.00000 -0.00554 -0.00502 1.43627 A9 2.09053 -0.00035 0.00000 0.01157 0.00861 2.09914 A10 1.41995 -0.00001 0.00000 0.03027 0.03003 1.44997 A11 2.02122 0.00014 0.00000 -0.00030 0.00073 2.02195 A12 2.20805 -0.00019 0.00000 -0.06748 -0.06706 2.14099 A13 2.06191 -0.00013 0.00000 0.00454 0.00341 2.06532 A14 2.10713 0.00010 0.00000 0.00095 0.00140 2.10853 A15 2.10183 0.00002 0.00000 -0.00854 -0.00801 2.09382 A16 2.05952 0.00029 0.00000 0.01243 0.01086 2.07038 A17 2.10897 -0.00016 0.00000 -0.01045 -0.00969 2.09928 A18 2.10200 -0.00012 0.00000 -0.00143 -0.00065 2.10135 A19 2.19673 0.00023 0.00000 -0.00210 -0.00197 2.19476 A20 2.10520 -0.00037 0.00000 -0.01080 -0.01134 2.09387 A21 1.86715 0.00008 0.00000 0.00609 0.00649 1.87363 A22 1.10432 0.00054 0.00000 0.01695 0.01648 1.12080 A23 2.20240 0.00005 0.00000 -0.03223 -0.03289 2.16952 A24 1.86709 0.00009 0.00000 -0.00425 -0.00529 1.86179 A25 2.10144 -0.00021 0.00000 -0.00929 -0.01248 2.08896 A26 1.11401 0.00034 0.00000 -0.02779 -0.02884 1.08517 A27 2.35344 -0.00002 0.00000 0.00332 0.00337 2.35681 A28 1.90357 -0.00016 0.00000 -0.00380 -0.00398 1.89960 A29 2.02617 0.00018 0.00000 0.00049 0.00055 2.02671 A30 2.35410 -0.00005 0.00000 -0.00481 -0.00518 2.34892 A31 1.90311 0.00001 0.00000 0.00285 0.00344 1.90655 A32 2.02597 0.00004 0.00000 0.00195 0.00158 2.02755 A33 1.88378 -0.00002 0.00000 -0.00124 -0.00158 1.88220 A34 1.87250 0.00010 0.00000 -0.02253 -0.02073 1.85177 A35 1.92366 0.00011 0.00000 0.01203 0.01332 1.93698 A36 1.98165 -0.00013 0.00000 0.00017 -0.00512 1.97653 A37 1.85364 0.00001 0.00000 0.02421 0.02354 1.87717 A38 1.90477 -0.00001 0.00000 -0.00745 -0.00687 1.89790 A39 1.92246 -0.00007 0.00000 -0.00538 -0.00313 1.91933 A40 1.97906 0.00051 0.00000 0.02023 0.01474 1.99380 A41 1.87098 -0.00011 0.00000 0.03035 0.03071 1.90168 A42 1.92695 -0.00020 0.00000 -0.01848 -0.01640 1.91055 A43 1.90396 -0.00006 0.00000 0.01694 0.01749 1.92145 A44 1.92290 -0.00027 0.00000 -0.02771 -0.02621 1.89668 A45 1.85498 0.00011 0.00000 -0.02180 -0.02221 1.83277 D1 2.94411 0.00007 0.00000 0.02626 0.02609 2.97020 D2 -0.02761 0.00004 0.00000 0.02269 0.02258 -0.00503 D3 1.63190 0.00002 0.00000 0.03735 0.03704 1.66894 D4 -1.33983 -0.00001 0.00000 0.03378 0.03353 -1.30630 D5 -0.60241 -0.00002 0.00000 -0.00396 -0.00352 -0.60594 D6 2.70905 -0.00005 0.00000 -0.00753 -0.00703 2.70202 D7 -1.92203 -0.00004 0.00000 0.01329 0.01319 -1.90884 D8 2.22463 -0.00018 0.00000 -0.00666 -0.00717 2.21746 D9 0.20920 -0.00030 0.00000 -0.02146 -0.02283 0.18637 D10 -1.53065 0.00002 0.00000 0.15645 0.15562 -1.37502 D11 2.74158 -0.00011 0.00000 0.13402 0.13251 2.87409 D12 0.57539 -0.00001 0.00000 0.13165 0.13012 0.70551 D13 1.22383 -0.00004 0.00000 0.13000 0.13007 1.35390 D14 -0.78713 -0.00017 0.00000 0.10756 0.10696 -0.68018 D15 -2.95332 -0.00007 0.00000 0.10519 0.10456 -2.84876 D16 2.93111 0.00005 0.00000 0.15129 0.15199 3.08310 D17 0.92015 -0.00008 0.00000 0.12886 0.12888 1.04902 D18 -1.24604 0.00002 0.00000 0.12648 0.12649 -1.11956 D19 -2.95228 0.00002 0.00000 0.02634 0.02602 -2.92626 D20 0.02198 -0.00006 0.00000 0.00496 0.00488 0.02686 D21 -1.63633 0.00016 0.00000 0.05708 0.05669 -1.57965 D22 1.33793 0.00008 0.00000 0.03570 0.03555 1.37347 D23 0.59911 0.00005 0.00000 -0.02317 -0.02353 0.57558 D24 -2.70981 -0.00004 0.00000 -0.04455 -0.04467 -2.75449 D25 1.93651 -0.00009 0.00000 0.02345 0.02329 1.95980 D26 -2.21027 0.00003 0.00000 0.02409 0.02460 -2.18568 D27 -0.18905 0.00016 0.00000 0.03362 0.03410 -0.15494 D28 -0.57441 -0.00012 0.00000 0.14969 0.14949 -0.42492 D29 1.52797 0.00004 0.00000 0.20404 0.20383 1.73180 D30 -2.74181 0.00000 0.00000 0.18554 0.18572 -2.55609 D31 2.95885 -0.00011 0.00000 0.10099 0.10095 3.05980 D32 -1.22196 0.00004 0.00000 0.15534 0.15528 -1.06667 D33 0.79145 0.00001 0.00000 0.13684 0.13717 0.92863 D34 1.23718 -0.00009 0.00000 0.10000 0.09966 1.33684 D35 -2.94362 0.00006 0.00000 0.15435 0.15400 -2.78962 D36 -0.93021 0.00003 0.00000 0.13585 0.13589 -0.79432 D37 0.00254 -0.00009 0.00000 -0.04643 -0.04621 -0.04367 D38 2.97497 -0.00006 0.00000 -0.04380 -0.04362 2.93136 D39 -2.97225 -0.00001 0.00000 -0.02606 -0.02618 -2.99843 D40 0.00019 0.00001 0.00000 -0.02343 -0.02359 -0.02340 D41 -1.94804 0.00036 0.00000 0.03710 0.03720 -1.91084 D42 1.75481 0.00047 0.00000 0.05102 0.05069 1.80550 D43 0.00183 0.00002 0.00000 -0.09686 -0.09653 -0.09470 D44 -2.64266 0.00022 0.00000 -0.00210 -0.00236 -2.64502 D45 2.64400 -0.00021 0.00000 -0.11343 -0.11309 2.53091 D46 -0.00048 -0.00001 0.00000 -0.01868 -0.01893 -0.01941 D47 -0.46015 0.00005 0.00000 0.03092 0.03114 -0.42901 D48 2.68137 0.00001 0.00000 0.01834 0.01875 2.70012 D49 -3.13385 0.00007 0.00000 0.04381 0.04375 -3.09010 D50 0.00767 0.00003 0.00000 0.03123 0.03136 0.03903 D51 1.94261 -0.00039 0.00000 0.04693 0.04594 1.98855 D52 -1.75620 -0.00052 0.00000 -0.05931 -0.05881 -1.81502 D53 3.13440 -0.00012 0.00000 -0.02059 -0.02054 3.11386 D54 -0.00685 -0.00002 0.00000 0.00029 0.00039 -0.00646 D55 0.45538 -0.00001 0.00000 0.07555 0.07553 0.53092 D56 -2.68587 0.00008 0.00000 0.09643 0.09646 -2.58940 D57 -0.01195 -0.00004 0.00000 -0.03097 -0.03094 -0.04288 D58 3.12959 -0.00007 0.00000 -0.04090 -0.04069 3.08890 D59 0.01165 0.00004 0.00000 0.01931 0.01920 0.03085 D60 -3.12968 0.00011 0.00000 0.03578 0.03581 -3.09386 D61 0.00041 0.00001 0.00000 -0.19800 -0.19858 -0.19817 D62 -2.08318 -0.00013 0.00000 -0.26104 -0.26102 -2.34420 D63 2.17001 -0.00008 0.00000 -0.22883 -0.22944 1.94057 D64 2.08816 0.00004 0.00000 -0.23166 -0.23253 1.85563 D65 0.00457 -0.00010 0.00000 -0.29470 -0.29497 -0.29040 D66 -2.02542 -0.00005 0.00000 -0.26249 -0.26339 -2.28881 D67 -2.16643 0.00002 0.00000 -0.20981 -0.20990 -2.37633 D68 2.03317 -0.00012 0.00000 -0.27285 -0.27234 1.76083 D69 0.00317 -0.00007 0.00000 -0.24064 -0.24076 -0.23759 Item Value Threshold Converged? Maximum Force 0.000748 0.000015 NO RMS Force 0.000185 0.000010 NO Maximum Displacement 0.417676 0.000060 NO RMS Displacement 0.082506 0.000040 NO Predicted change in Energy=-3.832845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.116603 5.768591 -2.162047 2 6 0 -4.444324 3.553832 -1.280192 3 6 0 -5.184366 4.563608 -1.876947 4 6 0 -4.507570 5.687273 -2.354729 5 1 0 -2.511528 6.546269 -2.652391 6 1 0 -4.896472 2.569840 -1.072004 7 1 0 -6.243097 4.410934 -2.131084 8 1 0 -5.020658 6.411714 -3.003250 9 6 0 -3.415478 3.047809 -3.166872 10 1 0 -4.369664 2.702233 -3.577941 11 6 0 -2.720068 4.214487 -3.560995 12 1 0 -3.022814 4.863013 -4.389455 13 6 0 -2.403211 2.061439 -2.711572 14 6 0 -1.272647 3.951585 -3.320038 15 8 0 -0.245359 4.585877 -3.498746 16 8 0 -2.438563 0.906186 -2.319133 17 8 0 -1.118580 2.656535 -2.785446 18 6 0 -2.566484 5.191233 -0.901065 19 1 0 -2.767221 5.952656 -0.095194 20 1 0 -1.453975 5.058238 -0.971695 21 6 0 -3.221187 3.880144 -0.507073 22 1 0 -3.473328 3.888124 0.590376 23 1 0 -2.468337 3.050478 -0.627510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728675 0.000000 3 C 2.410168 1.386876 0.000000 4 C 1.406602 2.389603 1.396049 0.000000 5 H 1.100607 3.817501 3.417064 2.193322 0.000000 6 H 3.819442 1.102733 2.169314 3.393378 4.898731 7 H 3.408688 2.166616 1.099457 2.165897 4.330822 8 H 2.178683 3.386529 2.170451 1.099388 2.537113 9 C 2.915760 2.207746 2.662802 2.969682 3.649800 10 H 3.602426 2.451621 2.649875 3.228890 4.368744 11 C 2.128270 2.934551 3.005107 2.611387 2.511226 12 H 2.406287 3.660896 3.327860 2.650286 2.472277 13 C 3.814955 2.905551 3.833050 4.207414 4.486528 14 C 2.835952 3.791927 4.214098 3.795940 2.951772 15 O 3.380772 4.859877 5.198511 4.548439 3.113675 16 O 4.911965 3.480302 4.594747 5.209688 5.650391 17 O 3.750415 3.759189 4.581802 4.566852 4.133767 18 C 1.491995 2.520140 2.863489 2.475280 2.215014 19 H 2.104240 3.157729 3.308578 2.864392 2.637615 20 H 2.164686 3.361636 3.870394 3.410705 2.481409 21 C 2.513186 1.483326 2.489527 2.886923 3.494885 22 H 3.352498 2.133919 3.077599 3.602810 4.301899 23 H 3.187976 2.141000 3.350741 3.754257 4.040119 6 7 8 9 10 6 H 0.000000 7 H 2.514890 0.000000 8 H 4.301759 2.501629 0.000000 9 C 2.609649 3.305509 3.730849 0.000000 10 H 2.564132 2.919385 3.809766 1.094930 0.000000 11 C 3.692787 3.807226 3.229799 1.414237 2.237939 12 H 4.446877 3.959146 2.882954 2.223479 2.672365 13 C 3.027046 4.538922 5.085371 1.484894 2.242353 14 C 4.482743 5.131275 4.494461 2.330664 3.349464 15 O 5.620172 6.154183 5.136408 3.539132 4.534786 16 O 3.219378 5.176205 6.119320 2.501915 2.922248 17 O 4.149201 5.455894 5.419873 2.361000 3.346593 18 C 3.511377 3.954655 3.454234 3.232483 4.075813 19 H 4.114767 4.313173 3.707493 4.277099 5.026191 20 H 4.248879 4.969795 4.322076 3.564845 4.565580 21 C 2.200596 3.471467 3.984701 2.793754 3.483777 22 H 2.554745 3.918073 4.655845 3.850505 4.425452 23 H 2.514841 4.284902 4.843180 2.710248 3.527231 11 12 13 14 15 11 C 0.000000 12 H 1.094800 0.000000 13 C 2.336137 3.323855 0.000000 14 C 1.490706 2.244423 2.284963 0.000000 15 O 2.503196 2.929919 3.413027 1.220486 0.000000 16 O 3.544902 4.503783 1.220602 3.411104 4.443170 17 O 2.365049 3.326784 1.417700 1.409496 2.234653 18 C 2.837755 3.533389 3.619421 3.010344 3.535821 19 H 3.877529 4.437716 4.703137 4.078927 4.451071 20 H 3.003228 3.765694 3.592913 2.602359 2.840751 21 C 3.112771 4.009772 2.972640 3.422671 4.278285 22 H 4.231761 5.094320 3.922345 4.487579 5.256193 23 H 3.166010 4.212476 2.307759 3.080807 3.942472 16 17 18 19 20 16 O 0.000000 17 O 2.241322 0.000000 18 C 4.515409 3.474480 0.000000 19 H 5.524561 4.562881 1.126715 0.000000 20 H 4.474879 3.028260 1.122654 1.814621 0.000000 21 C 3.569382 3.333040 1.517504 2.161257 2.174124 22 H 4.292777 4.296257 2.178269 2.287113 2.808384 23 H 2.731384 2.575601 2.160394 2.965692 2.275631 21 22 23 21 C 0.000000 22 H 1.126070 0.000000 23 H 1.126781 1.787430 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419246 1.332062 0.046770 2 6 0 -1.367388 -1.391367 0.207747 3 6 0 -2.304593 -0.805092 -0.629723 4 6 0 -2.318275 0.586738 -0.737301 5 1 0 -1.274943 2.411651 -0.111351 6 1 0 -1.181664 -2.477840 0.174559 7 1 0 -2.898337 -1.415523 -1.325171 8 1 0 -2.902785 1.077835 -1.528394 9 6 0 0.324005 -0.732455 -1.048903 10 1 0 -0.025470 -1.399215 -1.843993 11 6 0 0.269852 0.680554 -1.072166 12 1 0 -0.055166 1.271448 -1.934600 13 6 0 1.493570 -1.117190 -0.218838 14 6 0 1.398481 1.165776 -0.227796 15 8 0 1.829710 2.266442 0.075787 16 8 0 2.022145 -2.172529 0.092186 17 8 0 2.099907 0.058625 0.290757 18 6 0 -1.103401 0.808890 1.407865 19 1 0 -1.976593 1.091301 2.061522 20 1 0 -0.190118 1.308227 1.828495 21 6 0 -0.933602 -0.698613 1.445559 22 1 0 -1.494813 -1.129305 2.321676 23 1 0 0.149384 -0.934697 1.648142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2245505 0.8640678 0.6629570 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3926634556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.013346 0.005009 -0.014946 Ang= 2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.484299430095E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009180917 -0.007906120 -0.001378347 2 6 0.004111210 -0.006299169 -0.000398796 3 6 -0.001988140 0.006069377 -0.006405780 4 6 0.006921208 0.003353628 -0.000290731 5 1 -0.001088553 0.000922294 0.000328269 6 1 0.000001457 0.000301310 -0.000515647 7 1 -0.000631324 0.000017200 0.000311004 8 1 -0.000277216 0.000230863 0.000466516 9 6 -0.003993912 0.000284139 0.000029979 10 1 0.001338756 0.000932380 0.001091095 11 6 -0.000792687 -0.001519105 -0.000758304 12 1 0.000335763 0.001182879 0.000891179 13 6 0.003767657 0.002732040 0.000386984 14 6 0.000166983 -0.001599699 0.001518405 15 8 -0.000219520 0.000202321 0.000816411 16 8 0.000719404 0.001791627 -0.000111041 17 8 -0.004867336 -0.000961464 -0.000901719 18 6 -0.001325735 0.003882593 -0.000303524 19 1 0.002248885 0.000116585 0.000857590 20 1 -0.000386631 0.000308207 -0.000911209 21 6 0.006928939 -0.005505172 0.004074336 22 1 -0.001571992 0.002212836 -0.000867297 23 1 -0.000216300 -0.000749550 0.002070627 ------------------------------------------------------------------- Cartesian Forces: Max 0.009180917 RMS 0.002858765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007901545 RMS 0.001637462 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 --- -0.19542 0.00192 0.00665 0.00802 0.00995 Eigenvalues --- 0.01099 0.01187 0.01467 0.01544 0.01609 Eigenvalues --- 0.01649 0.02371 0.02413 0.02635 0.02832 Eigenvalues --- 0.03785 0.03905 0.04386 0.04556 0.04782 Eigenvalues --- 0.04895 0.05315 0.06087 0.06336 0.06795 Eigenvalues --- 0.07806 0.08320 0.08790 0.08924 0.09195 Eigenvalues --- 0.09378 0.10075 0.11281 0.11537 0.14247 Eigenvalues --- 0.16317 0.16993 0.18886 0.19482 0.23678 Eigenvalues --- 0.26520 0.28567 0.31253 0.33711 0.33987 Eigenvalues --- 0.35191 0.35485 0.35642 0.36771 0.37613 Eigenvalues --- 0.38289 0.39263 0.39521 0.39984 0.41352 Eigenvalues --- 0.42295 0.45322 0.46311 0.52665 0.55516 Eigenvalues --- 0.65608 0.95582 0.97841 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R5 1 0.33365 0.31555 0.30637 0.30101 -0.25376 R13 R1 D41 D51 R9 1 -0.24573 -0.23090 0.22796 -0.22193 0.18236 RFO step: Lambda0=2.068756051D-04 Lambda=-2.85982004D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03417651 RMS(Int)= 0.00091561 Iteration 2 RMS(Cart)= 0.00094109 RMS(Int)= 0.00023284 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00023284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65809 -0.00790 0.00000 -0.03272 -0.03272 2.62537 R2 2.07985 -0.00009 0.00000 0.00422 0.00422 2.08407 R3 4.54722 -0.00208 0.00000 0.00510 0.00494 4.55217 R4 2.81946 0.00107 0.00000 -0.00534 -0.00542 2.81405 R5 2.62082 0.00785 0.00000 0.01477 0.01483 2.63565 R6 2.08386 -0.00037 0.00000 -0.00115 -0.00115 2.08272 R7 4.63289 -0.00189 0.00000 -0.00300 -0.00283 4.63006 R8 2.80308 0.00394 0.00000 0.01363 0.01371 2.81679 R9 2.63815 -0.00181 0.00000 0.00217 0.00223 2.64038 R10 2.07767 0.00053 0.00000 0.00022 0.00022 2.07789 R11 2.07754 0.00001 0.00000 0.00018 0.00018 2.07773 R12 2.06912 -0.00292 0.00000 -0.00260 -0.00276 2.06636 R13 2.67252 -0.00055 0.00000 -0.00732 -0.00715 2.66537 R14 2.80604 -0.00080 0.00000 0.00489 0.00484 2.81088 R15 2.06887 0.00031 0.00000 0.00037 0.00046 2.06934 R16 2.81703 -0.00047 0.00000 -0.00320 -0.00301 2.81401 R17 2.30660 -0.00175 0.00000 -0.00022 -0.00022 2.30639 R18 2.67906 -0.00517 0.00000 -0.01571 -0.01597 2.66310 R19 2.30638 -0.00020 0.00000 0.00002 0.00002 2.30641 R20 2.66356 -0.00230 0.00000 -0.00067 -0.00078 2.66278 R21 2.12918 0.00029 0.00000 -0.00046 -0.00046 2.12872 R22 2.12151 -0.00036 0.00000 0.00145 0.00145 2.12296 R23 2.86767 0.00148 0.00000 0.01019 0.01017 2.87784 R24 2.12796 -0.00048 0.00000 -0.00127 -0.00127 2.12670 R25 2.12931 0.00019 0.00000 -0.00428 -0.00428 2.12503 A1 2.12172 -0.00270 0.00000 -0.01872 -0.01864 2.10308 A2 1.46056 -0.00133 0.00000 -0.00078 -0.00059 1.45997 A3 2.04656 0.00391 0.00000 0.03298 0.03295 2.07951 A4 1.40208 0.00043 0.00000 -0.00055 -0.00065 1.40144 A5 2.03450 -0.00151 0.00000 -0.01278 -0.01276 2.02174 A6 2.24252 0.00025 0.00000 -0.01249 -0.01281 2.22970 A7 2.10847 -0.00020 0.00000 -0.00818 -0.00813 2.10034 A8 1.43627 -0.00206 0.00000 -0.00443 -0.00460 1.43168 A9 2.09914 0.00075 0.00000 0.00327 0.00282 2.10196 A10 1.44997 -0.00036 0.00000 -0.01967 -0.01975 1.43023 A11 2.02195 -0.00049 0.00000 0.00005 0.00028 2.02223 A12 2.14099 0.00231 0.00000 0.03547 0.03568 2.17667 A13 2.06532 -0.00025 0.00000 -0.00024 -0.00044 2.06488 A14 2.10853 0.00003 0.00000 -0.00464 -0.00463 2.10390 A15 2.09382 0.00031 0.00000 0.00792 0.00796 2.10178 A16 2.07038 -0.00100 0.00000 -0.01370 -0.01392 2.05645 A17 2.09928 0.00073 0.00000 0.01365 0.01377 2.11305 A18 2.10135 0.00030 0.00000 -0.00061 -0.00052 2.10083 A19 2.19476 -0.00088 0.00000 0.00803 0.00789 2.20265 A20 2.09387 0.00204 0.00000 0.00534 0.00511 2.09898 A21 1.87363 -0.00116 0.00000 -0.00661 -0.00633 1.86730 A22 1.12080 -0.00394 0.00000 -0.01484 -0.01469 1.10611 A23 2.16952 -0.00078 0.00000 0.02190 0.02109 2.19060 A24 1.86179 -0.00042 0.00000 0.00534 0.00479 1.86658 A25 2.08896 0.00152 0.00000 0.01477 0.01326 2.10222 A26 1.08517 -0.00224 0.00000 0.02735 0.02699 1.11216 A27 2.35681 0.00023 0.00000 -0.00188 -0.00187 2.35495 A28 1.89960 0.00119 0.00000 0.00410 0.00402 1.90362 A29 2.02671 -0.00142 0.00000 -0.00211 -0.00209 2.02462 A30 2.34892 0.00013 0.00000 0.00377 0.00360 2.35251 A31 1.90655 -0.00019 0.00000 -0.00396 -0.00367 1.90288 A32 2.02755 0.00007 0.00000 0.00040 0.00022 2.02777 A33 1.88220 0.00057 0.00000 0.00199 0.00181 1.88401 A34 1.85177 -0.00041 0.00000 0.01522 0.01543 1.86721 A35 1.93698 -0.00023 0.00000 -0.00850 -0.00849 1.92848 A36 1.97653 0.00103 0.00000 0.00107 0.00058 1.97711 A37 1.87717 -0.00037 0.00000 -0.01640 -0.01641 1.86077 A38 1.89790 0.00053 0.00000 0.00702 0.00684 1.90474 A39 1.91933 -0.00058 0.00000 0.00134 0.00167 1.92099 A40 1.99380 -0.00427 0.00000 -0.01530 -0.01596 1.97783 A41 1.90168 0.00163 0.00000 -0.01708 -0.01762 1.88406 A42 1.91055 0.00080 0.00000 0.00939 0.00975 1.92030 A43 1.92145 0.00012 0.00000 -0.01503 -0.01549 1.90597 A44 1.89668 0.00252 0.00000 0.02369 0.02390 1.92058 A45 1.83277 -0.00049 0.00000 0.01742 0.01754 1.85031 D1 2.97020 0.00045 0.00000 -0.00996 -0.01016 2.96004 D2 -0.00503 0.00022 0.00000 -0.00542 -0.00552 -0.01055 D3 1.66894 0.00005 0.00000 -0.01410 -0.01422 1.65472 D4 -1.30630 -0.00017 0.00000 -0.00956 -0.00957 -1.31587 D5 -0.60594 -0.00061 0.00000 -0.00878 -0.00893 -0.61486 D6 2.70202 -0.00083 0.00000 -0.00423 -0.00428 2.69774 D7 -1.90884 -0.00146 0.00000 -0.00450 -0.00462 -1.91346 D8 2.21746 0.00109 0.00000 0.01469 0.01450 2.23196 D9 0.18637 0.00266 0.00000 0.03421 0.03385 0.22022 D10 -1.37502 0.00083 0.00000 -0.05252 -0.05276 -1.42778 D11 2.87409 0.00162 0.00000 -0.03739 -0.03764 2.83645 D12 0.70551 0.00179 0.00000 -0.03333 -0.03369 0.67182 D13 1.35390 -0.00056 0.00000 -0.05363 -0.05375 1.30015 D14 -0.68018 0.00023 0.00000 -0.03850 -0.03864 -0.71881 D15 -2.84876 0.00040 0.00000 -0.03445 -0.03468 -2.88344 D16 3.08310 -0.00114 0.00000 -0.07364 -0.07361 3.00949 D17 1.04902 -0.00034 0.00000 -0.05851 -0.05849 0.99053 D18 -1.11956 -0.00018 0.00000 -0.05445 -0.05454 -1.17410 D19 -2.92626 0.00009 0.00000 -0.00990 -0.00987 -2.93613 D20 0.02686 0.00063 0.00000 0.00925 0.00921 0.03607 D21 -1.57965 -0.00161 0.00000 -0.03402 -0.03411 -1.61376 D22 1.37347 -0.00106 0.00000 -0.01487 -0.01504 1.35844 D23 0.57558 0.00003 0.00000 0.00583 0.00593 0.58150 D24 -2.75449 0.00058 0.00000 0.02499 0.02500 -2.72948 D25 1.95980 -0.00113 0.00000 -0.00813 -0.00820 1.95160 D26 -2.18568 -0.00078 0.00000 -0.01091 -0.01065 -2.19632 D27 -0.15494 -0.00119 0.00000 -0.01728 -0.01724 -0.17218 D28 -0.42492 0.00096 0.00000 -0.04828 -0.04840 -0.47332 D29 1.73180 -0.00067 0.00000 -0.09193 -0.09195 1.63985 D30 -2.55609 0.00007 0.00000 -0.07547 -0.07559 -2.63168 D31 3.05980 0.00087 0.00000 -0.03161 -0.03158 3.02822 D32 -1.06667 -0.00076 0.00000 -0.07526 -0.07512 -1.14180 D33 0.92863 -0.00003 0.00000 -0.05879 -0.05876 0.86987 D34 1.33684 0.00034 0.00000 -0.02645 -0.02642 1.31043 D35 -2.78962 -0.00129 0.00000 -0.07009 -0.06996 -2.85959 D36 -0.79432 -0.00056 0.00000 -0.05363 -0.05360 -0.84792 D37 -0.04367 0.00006 0.00000 0.02041 0.02040 -0.02327 D38 2.93136 0.00033 0.00000 0.01726 0.01720 2.94856 D39 -2.99843 -0.00045 0.00000 0.00281 0.00274 -2.99569 D40 -0.02340 -0.00018 0.00000 -0.00034 -0.00045 -0.02385 D41 -1.91084 -0.00246 0.00000 -0.02119 -0.02123 -1.93207 D42 1.80550 -0.00217 0.00000 -0.03394 -0.03418 1.77132 D43 -0.09470 0.00024 0.00000 0.05762 0.05771 -0.03699 D44 -2.64502 -0.00085 0.00000 -0.01441 -0.01450 -2.65952 D45 2.53091 0.00085 0.00000 0.07170 0.07177 2.60268 D46 -0.01941 -0.00024 0.00000 -0.00033 -0.00044 -0.01985 D47 -0.42901 -0.00044 0.00000 -0.00997 -0.00997 -0.43898 D48 2.70012 -0.00023 0.00000 0.00226 0.00229 2.70241 D49 -3.09010 -0.00006 0.00000 -0.02432 -0.02429 -3.11439 D50 0.03903 0.00015 0.00000 -0.01209 -0.01203 0.02700 D51 1.98855 0.00207 0.00000 -0.03463 -0.03508 1.95347 D52 -1.81502 0.00256 0.00000 0.04365 0.04400 -1.77101 D53 3.11386 0.00059 0.00000 0.02634 0.02638 3.14024 D54 -0.00646 0.00032 0.00000 0.01299 0.01303 0.00657 D55 0.53092 0.00046 0.00000 -0.04479 -0.04480 0.48612 D56 -2.58940 0.00018 0.00000 -0.05814 -0.05815 -2.64755 D57 -0.04288 0.00001 0.00000 0.02005 0.02006 -0.02282 D58 3.08890 0.00019 0.00000 0.02966 0.02971 3.11861 D59 0.03085 -0.00021 0.00000 -0.02046 -0.02047 0.01038 D60 -3.09386 -0.00043 0.00000 -0.03111 -0.03108 -3.12494 D61 -0.19817 0.00063 0.00000 0.06928 0.06910 -0.12907 D62 -2.34420 0.00150 0.00000 0.11452 0.11435 -2.22985 D63 1.94057 0.00061 0.00000 0.08866 0.08855 2.02913 D64 1.85563 0.00108 0.00000 0.09357 0.09342 1.94906 D65 -0.29040 0.00196 0.00000 0.13881 0.13867 -0.15172 D66 -2.28881 0.00107 0.00000 0.11295 0.11288 -2.17593 D67 -2.37633 0.00061 0.00000 0.07864 0.07855 -2.29778 D68 1.76083 0.00149 0.00000 0.12389 0.12380 1.88463 D69 -0.23759 0.00060 0.00000 0.09803 0.09801 -0.13958 Item Value Threshold Converged? Maximum Force 0.007902 0.000015 NO RMS Force 0.001637 0.000010 NO Maximum Displacement 0.168975 0.000060 NO RMS Displacement 0.034197 0.000040 NO Predicted change in Energy=-1.601587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.132944 5.764134 -2.150579 2 6 0 -4.421013 3.539216 -1.302028 3 6 0 -5.172843 4.552036 -1.897182 4 6 0 -4.506292 5.694125 -2.348398 5 1 0 -2.537424 6.556227 -2.634523 6 1 0 -4.870642 2.551390 -1.110413 7 1 0 -6.230162 4.387837 -2.150517 8 1 0 -5.026761 6.428430 -2.979884 9 6 0 -3.426887 3.046301 -3.190482 10 1 0 -4.376199 2.690096 -3.599870 11 6 0 -2.729651 4.205260 -3.590552 12 1 0 -3.034906 4.886447 -4.391755 13 6 0 -2.411953 2.076750 -2.698143 14 6 0 -1.286479 3.959348 -3.318087 15 8 0 -0.261219 4.604551 -3.466980 16 8 0 -2.448224 0.936017 -2.265705 17 8 0 -1.135317 2.668872 -2.772804 18 6 0 -2.547286 5.175459 -0.914468 19 1 0 -2.677803 5.936176 -0.093975 20 1 0 -1.441173 5.022393 -1.037600 21 6 0 -3.211887 3.870755 -0.495849 22 1 0 -3.523681 3.943662 0.583037 23 1 0 -2.470788 3.026619 -0.548248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.707291 0.000000 3 C 2.386332 1.394726 0.000000 4 C 1.389287 2.397039 1.397230 0.000000 5 H 1.102841 3.798132 3.392033 2.168301 0.000000 6 H 3.797798 1.102127 2.170926 3.397373 4.879092 7 H 3.389241 2.170970 1.099574 2.171928 4.309581 8 H 2.171538 3.395539 2.171275 1.099485 2.516427 9 C 2.924793 2.190322 2.643525 2.980804 3.663306 10 H 3.618817 2.450120 2.645866 3.256884 4.388616 11 C 2.160152 2.922613 2.992816 2.629852 2.545189 12 H 2.408904 3.644549 3.302348 2.644358 2.474574 13 C 3.796900 2.850309 3.793559 4.194517 4.481685 14 C 2.833683 3.750508 4.180201 3.783774 2.962415 15 O 3.365166 4.808934 5.156653 4.523167 3.111772 16 O 4.877787 3.405468 4.542571 5.184792 5.633004 17 O 3.736084 3.703577 4.540335 4.549258 4.134798 18 C 1.489129 2.517608 2.871922 2.482513 2.205721 19 H 2.113380 3.200562 3.375297 2.912796 2.618884 20 H 2.156616 3.339039 3.858170 3.400642 2.470744 21 C 2.515799 1.490580 2.504641 2.903807 3.498655 22 H 3.307483 2.126559 3.039958 3.552879 4.260386 23 H 3.240355 2.152747 3.383433 3.807808 4.100624 6 7 8 9 10 6 H 0.000000 7 H 2.510508 0.000000 8 H 4.307057 2.509989 0.000000 9 C 2.579933 3.277132 3.747365 0.000000 10 H 2.541872 2.901745 3.844834 1.093469 0.000000 11 C 3.670180 3.789540 3.254553 1.410454 2.237617 12 H 4.426018 3.934644 2.887659 2.232228 2.692602 13 C 2.965016 4.496635 5.084654 1.487453 2.246679 14 C 4.438739 5.097727 4.494492 2.330511 3.352129 15 O 5.569171 6.116234 5.125835 3.539215 4.540469 16 O 3.132449 5.121658 6.109460 2.503256 2.928118 17 O 4.090233 5.412904 5.414840 2.359704 3.344818 18 C 3.510288 3.963804 3.461744 3.238403 4.090641 19 H 4.159143 4.387023 3.753450 4.301263 5.070788 20 H 4.227578 4.957384 4.313449 3.533115 4.540839 21 C 2.206781 3.480701 4.000737 2.826127 3.519165 22 H 2.573033 3.872292 4.596490 3.879957 4.449149 23 H 2.510214 4.307327 4.900833 2.809967 3.613342 11 12 13 14 15 11 C 0.000000 12 H 1.095045 0.000000 13 C 2.329781 3.339280 0.000000 14 C 1.489112 2.251505 2.279297 0.000000 15 O 2.503569 2.937347 3.406838 1.220497 0.000000 16 O 3.538696 4.524399 1.220488 3.405538 4.436687 17 O 2.360318 3.338725 1.409249 1.409082 2.234453 18 C 2.852362 3.523184 3.577961 2.974214 3.473810 19 H 3.901899 4.438510 4.663425 4.029706 4.357782 20 H 2.974130 3.716023 3.518043 2.520837 2.732906 21 C 3.149862 4.030017 2.951007 3.417612 4.251178 22 H 4.256496 5.086875 3.935408 4.497119 5.242429 23 H 3.272891 4.306941 2.351119 3.153503 3.986360 16 17 18 19 20 16 O 0.000000 17 O 2.232411 0.000000 18 C 4.450677 3.424916 0.000000 19 H 5.456254 4.497851 1.126469 0.000000 20 H 4.384161 2.939991 1.123421 1.804073 0.000000 21 C 3.511162 3.307747 1.522889 2.170878 2.180640 22 H 4.279938 4.311733 2.170989 2.268031 2.850782 23 H 2.705695 2.619182 2.181166 2.952074 2.298409 21 22 23 21 C 0.000000 22 H 1.125400 0.000000 23 H 1.124517 1.797041 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432464 1.311048 0.063716 2 6 0 -1.321904 -1.390452 0.201915 3 6 0 -2.279337 -0.809549 -0.629432 4 6 0 -2.326996 0.584417 -0.712130 5 1 0 -1.311678 2.396443 -0.089860 6 1 0 -1.122313 -2.473090 0.149571 7 1 0 -2.868559 -1.428831 -1.321074 8 1 0 -2.936948 1.074911 -1.484297 9 6 0 0.323773 -0.727601 -1.082563 10 1 0 -0.020076 -1.399551 -1.873717 11 6 0 0.271466 0.681698 -1.105384 12 1 0 -0.093480 1.291267 -1.938669 13 6 0 1.481317 -1.105768 -0.228397 14 6 0 1.381254 1.171293 -0.241601 15 8 0 1.792486 2.271999 0.088473 16 8 0 1.994213 -2.160044 0.110764 17 8 0 2.083121 0.064473 0.275935 18 6 0 -1.062346 0.801372 1.413067 19 1 0 -1.884503 1.110374 2.118409 20 1 0 -0.122997 1.298450 1.777230 21 6 0 -0.905163 -0.712581 1.462331 22 1 0 -1.533588 -1.122900 2.300929 23 1 0 0.157974 -0.981758 1.710970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212106 0.8755559 0.6727362 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2244234890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001097 -0.002724 -0.002324 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499366270738E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005379539 0.003605337 0.000805920 2 6 -0.000333268 0.001320010 -0.000791559 3 6 0.000084264 -0.002999530 0.001500544 4 6 -0.005035407 -0.000763946 -0.000921555 5 1 0.000123074 -0.000129444 0.000036605 6 1 0.000089772 0.000041546 0.000066261 7 1 0.000052695 0.000008212 -0.000229552 8 1 -0.000081014 0.000103041 0.000087421 9 6 0.000477030 0.000572333 -0.001406932 10 1 0.000493390 0.000777132 0.000851643 11 6 -0.001275746 -0.001185346 -0.001712475 12 1 0.000715880 -0.000461547 0.001176630 13 6 -0.000751638 -0.000032333 0.000827617 14 6 -0.000165183 0.000438917 -0.000026622 15 8 -0.000174705 -0.000126719 0.000251293 16 8 -0.000219087 -0.000268537 -0.000070941 17 8 0.000946636 0.000397211 -0.000201875 18 6 0.000542225 -0.001847310 0.000269910 19 1 0.000480793 -0.000128430 0.000058146 20 1 -0.000167275 -0.000401784 -0.000680911 21 6 -0.000581082 0.000478613 -0.000625482 22 1 -0.000623667 0.000314753 -0.000121865 23 1 0.000022772 0.000287821 0.000857777 ------------------------------------------------------------------- Cartesian Forces: Max 0.005379539 RMS 0.001234682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005251391 RMS 0.000604560 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 9 12 14 15 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.19615 -0.00130 0.00691 0.00798 0.01036 Eigenvalues --- 0.01142 0.01204 0.01436 0.01546 0.01616 Eigenvalues --- 0.01635 0.02375 0.02457 0.02633 0.02839 Eigenvalues --- 0.03796 0.03890 0.04387 0.04555 0.04786 Eigenvalues --- 0.04930 0.05345 0.06089 0.06343 0.06830 Eigenvalues --- 0.07906 0.08551 0.08806 0.08999 0.09181 Eigenvalues --- 0.09372 0.10066 0.11294 0.11650 0.14371 Eigenvalues --- 0.16323 0.17025 0.18969 0.19707 0.23776 Eigenvalues --- 0.26572 0.29044 0.31269 0.33732 0.34018 Eigenvalues --- 0.35206 0.35517 0.35664 0.36800 0.37626 Eigenvalues --- 0.38315 0.39417 0.39550 0.39981 0.41416 Eigenvalues --- 0.42320 0.45335 0.46358 0.52676 0.55592 Eigenvalues --- 0.65669 0.95583 0.97844 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R5 1 0.33636 0.30830 0.30365 0.30060 -0.25290 R13 D51 R1 D41 R9 1 -0.24296 -0.23006 -0.22702 0.22455 0.18055 RFO step: Lambda0=3.896989758D-07 Lambda=-2.92698406D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09006410 RMS(Int)= 0.01076281 Iteration 2 RMS(Cart)= 0.01025338 RMS(Int)= 0.00129386 Iteration 3 RMS(Cart)= 0.00012296 RMS(Int)= 0.00128808 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00128808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62537 0.00525 0.00000 0.07345 0.07391 2.69929 R2 2.08407 -0.00004 0.00000 -0.00824 -0.00824 2.07583 R3 4.55217 0.00039 0.00000 0.03127 0.03145 4.58362 R4 2.81405 0.00052 0.00000 0.01061 0.01058 2.82462 R5 2.63565 -0.00202 0.00000 -0.01526 -0.01523 2.62042 R6 2.08272 -0.00006 0.00000 0.00142 0.00142 2.08413 R7 4.63006 -0.00014 0.00000 -0.12427 -0.12444 4.50562 R8 2.81679 -0.00034 0.00000 -0.00862 -0.00922 2.80757 R9 2.64038 0.00086 0.00000 -0.00205 -0.00155 2.63884 R10 2.07789 0.00000 0.00000 0.00090 0.00090 2.07880 R11 2.07773 0.00006 0.00000 -0.00203 -0.00203 2.07570 R12 2.06636 -0.00052 0.00000 -0.01064 -0.01018 2.05618 R13 2.66537 -0.00075 0.00000 -0.00538 -0.00480 2.66057 R14 2.81088 -0.00001 0.00000 -0.00043 -0.00045 2.81043 R15 2.06934 -0.00129 0.00000 -0.01993 -0.02005 2.04929 R16 2.81401 -0.00011 0.00000 -0.00231 -0.00212 2.81190 R17 2.30639 0.00023 0.00000 0.00029 0.00029 2.30667 R18 2.66310 0.00077 0.00000 0.01287 0.01256 2.67566 R19 2.30641 -0.00024 0.00000 0.00064 0.00064 2.30705 R20 2.66278 -0.00005 0.00000 -0.00080 -0.00097 2.66181 R21 2.12872 -0.00010 0.00000 -0.00008 -0.00008 2.12864 R22 2.12296 -0.00004 0.00000 0.00105 0.00105 2.12401 R23 2.87784 -0.00038 0.00000 -0.01705 -0.01788 2.85996 R24 2.12670 0.00008 0.00000 0.00477 0.00477 2.13147 R25 2.12503 -0.00024 0.00000 -0.00269 -0.00269 2.12233 A1 2.10308 0.00078 0.00000 0.01345 0.01419 2.11727 A2 1.45997 0.00005 0.00000 -0.01685 -0.01672 1.44324 A3 2.07951 -0.00085 0.00000 -0.00509 -0.00904 2.07047 A4 1.40144 0.00016 0.00000 0.02699 0.02749 1.42893 A5 2.02174 0.00027 0.00000 0.01273 0.01433 2.03606 A6 2.22970 -0.00030 0.00000 -0.05323 -0.05382 2.17589 A7 2.10034 -0.00056 0.00000 0.00202 0.00201 2.10236 A8 1.43168 -0.00011 0.00000 0.01580 0.01685 1.44852 A9 2.10196 0.00083 0.00000 -0.01494 -0.01724 2.08472 A10 1.43023 0.00039 0.00000 0.00038 0.00057 1.43080 A11 2.02223 -0.00028 0.00000 -0.00749 -0.00673 2.01550 A12 2.17667 -0.00047 0.00000 0.04081 0.03937 2.21604 A13 2.06488 0.00013 0.00000 -0.00268 -0.00464 2.06023 A14 2.10390 0.00008 0.00000 0.01288 0.01374 2.11765 A15 2.10178 -0.00020 0.00000 -0.00997 -0.00884 2.09293 A16 2.05645 -0.00057 0.00000 0.01382 0.01237 2.06882 A17 2.11305 0.00027 0.00000 -0.01952 -0.01877 2.09428 A18 2.10083 0.00027 0.00000 0.00731 0.00809 2.10892 A19 2.20265 0.00020 0.00000 -0.01363 -0.01246 2.19019 A20 2.09898 -0.00026 0.00000 0.01835 0.01737 2.11635 A21 1.86730 0.00018 0.00000 0.00473 0.00453 1.87183 A22 1.10611 0.00063 0.00000 0.02716 0.02601 1.13212 A23 2.19060 0.00042 0.00000 0.02980 0.03026 2.22086 A24 1.86658 0.00013 0.00000 0.00045 0.00011 1.86669 A25 2.10222 -0.00034 0.00000 -0.00148 -0.00327 2.09895 A26 1.11216 0.00023 0.00000 0.00176 0.00074 1.11290 A27 2.35495 -0.00019 0.00000 -0.00248 -0.00255 2.35240 A28 1.90362 -0.00014 0.00000 -0.00479 -0.00479 1.89883 A29 2.02462 0.00033 0.00000 0.00727 0.00720 2.03181 A30 2.35251 0.00003 0.00000 0.00268 0.00224 2.35475 A31 1.90288 0.00016 0.00000 0.00213 0.00224 1.90512 A32 2.02777 -0.00019 0.00000 -0.00454 -0.00498 2.02279 A33 1.88401 -0.00033 0.00000 -0.00163 -0.00178 1.88224 A34 1.86721 0.00007 0.00000 -0.00526 -0.00402 1.86319 A35 1.92848 -0.00009 0.00000 -0.01027 -0.00749 1.92100 A36 1.97711 -0.00007 0.00000 0.02463 0.01785 1.99495 A37 1.86077 0.00007 0.00000 -0.00586 -0.00693 1.85384 A38 1.90474 -0.00011 0.00000 -0.00601 -0.00335 1.90140 A39 1.92099 0.00013 0.00000 0.00078 0.00212 1.92311 A40 1.97783 0.00072 0.00000 0.01566 0.00809 1.98593 A41 1.88406 -0.00047 0.00000 -0.03089 -0.02793 1.85613 A42 1.92030 0.00009 0.00000 0.01030 0.01200 1.93230 A43 1.90597 0.00018 0.00000 0.00362 0.00565 1.91162 A44 1.92058 -0.00063 0.00000 -0.00648 -0.00413 1.91645 A45 1.85031 0.00007 0.00000 0.00674 0.00566 1.85597 D1 2.96004 -0.00029 0.00000 -0.01831 -0.01719 2.94285 D2 -0.01055 -0.00014 0.00000 -0.02980 -0.02954 -0.04009 D3 1.65472 -0.00030 0.00000 -0.03601 -0.03529 1.61943 D4 -1.31587 -0.00015 0.00000 -0.04750 -0.04764 -1.36350 D5 -0.61486 0.00030 0.00000 0.03967 0.04063 -0.57423 D6 2.69774 0.00045 0.00000 0.02818 0.02828 2.72602 D7 -1.91346 0.00086 0.00000 -0.00191 -0.00161 -1.91507 D8 2.23196 0.00010 0.00000 -0.01405 -0.01410 2.21786 D9 0.22022 -0.00032 0.00000 -0.04185 -0.04247 0.17776 D10 -1.42778 -0.00074 0.00000 -0.19179 -0.19068 -1.61845 D11 2.83645 -0.00081 0.00000 -0.17656 -0.17646 2.65999 D12 0.67182 -0.00087 0.00000 -0.18792 -0.18674 0.48508 D13 1.30015 -0.00003 0.00000 -0.13600 -0.13520 1.16494 D14 -0.71881 -0.00010 0.00000 -0.12077 -0.12099 -0.83980 D15 -2.88344 -0.00016 0.00000 -0.13214 -0.13127 -3.01471 D16 3.00949 0.00025 0.00000 -0.11921 -0.11827 2.89122 D17 0.99053 0.00017 0.00000 -0.10398 -0.10405 0.88648 D18 -1.17410 0.00011 0.00000 -0.11534 -0.11433 -1.28843 D19 -2.93613 -0.00026 0.00000 -0.03715 -0.03784 -2.97397 D20 0.03607 -0.00020 0.00000 -0.03666 -0.03702 -0.00095 D21 -1.61376 0.00030 0.00000 -0.02719 -0.02700 -1.64076 D22 1.35844 0.00036 0.00000 -0.02669 -0.02618 1.33226 D23 0.58150 -0.00013 0.00000 0.02734 0.02549 0.60699 D24 -2.72948 -0.00007 0.00000 0.02783 0.02631 -2.70317 D25 1.95160 0.00071 0.00000 -0.02361 -0.02322 1.92838 D26 -2.19632 0.00005 0.00000 -0.02566 -0.02547 -2.22180 D27 -0.17218 -0.00011 0.00000 -0.02725 -0.02580 -0.19798 D28 -0.47332 -0.00068 0.00000 -0.17716 -0.17639 -0.64971 D29 1.63985 -0.00033 0.00000 -0.18418 -0.18362 1.45623 D30 -2.63168 -0.00045 0.00000 -0.18788 -0.18624 -2.81792 D31 3.02822 -0.00048 0.00000 -0.11750 -0.11806 2.91016 D32 -1.14180 -0.00013 0.00000 -0.12452 -0.12530 -1.26709 D33 0.86987 -0.00025 0.00000 -0.12821 -0.12792 0.74195 D34 1.31043 -0.00051 0.00000 -0.13642 -0.13705 1.17337 D35 -2.85959 -0.00015 0.00000 -0.14344 -0.14428 -3.00387 D36 -0.84792 -0.00028 0.00000 -0.14713 -0.14691 -0.99483 D37 -0.02327 0.00039 0.00000 0.04499 0.04413 0.02086 D38 2.94856 0.00024 0.00000 0.05364 0.05385 3.00241 D39 -2.99569 0.00030 0.00000 0.04220 0.04105 -2.95464 D40 -0.02385 0.00015 0.00000 0.05085 0.05077 0.02691 D41 -1.93207 -0.00031 0.00000 -0.01773 -0.01723 -1.94930 D42 1.77132 -0.00066 0.00000 -0.04136 -0.04114 1.73019 D43 -0.03699 0.00007 0.00000 0.04411 0.04476 0.00777 D44 -2.65952 -0.00020 0.00000 -0.00901 -0.00877 -2.66829 D45 2.60268 0.00025 0.00000 0.06980 0.07028 2.67296 D46 -0.01985 -0.00002 0.00000 0.01668 0.01675 -0.00310 D47 -0.43898 0.00031 0.00000 0.00234 0.00293 -0.43605 D48 2.70241 0.00024 0.00000 -0.01736 -0.01643 2.68598 D49 -3.11439 -0.00001 0.00000 -0.01081 -0.01121 -3.12560 D50 0.02700 -0.00008 0.00000 -0.03050 -0.03058 -0.00358 D51 1.95347 0.00005 0.00000 -0.01525 -0.01579 1.93769 D52 -1.77101 0.00052 0.00000 0.04672 0.04682 -1.72419 D53 3.14024 0.00030 0.00000 0.04767 0.04767 -3.09528 D54 0.00657 0.00011 0.00000 0.00215 0.00229 0.00886 D55 0.48612 -0.00022 0.00000 -0.01335 -0.01327 0.47285 D56 -2.64755 -0.00041 0.00000 -0.05888 -0.05865 -2.70620 D57 -0.02282 0.00015 0.00000 0.03186 0.03193 0.00911 D58 3.11861 0.00010 0.00000 0.01635 0.01659 3.13520 D59 0.01038 -0.00016 0.00000 -0.02129 -0.02146 -0.01108 D60 -3.12494 -0.00031 0.00000 -0.05732 -0.05721 3.10103 D61 -0.12907 0.00021 0.00000 0.22441 0.22574 0.09668 D62 -2.22985 0.00021 0.00000 0.25086 0.25200 -1.97784 D63 2.02913 0.00037 0.00000 0.24432 0.24427 2.27340 D64 1.94906 0.00017 0.00000 0.22934 0.22977 2.17883 D65 -0.15172 0.00017 0.00000 0.25579 0.25603 0.10431 D66 -2.17593 0.00034 0.00000 0.24924 0.24830 -1.92764 D67 -2.29778 0.00027 0.00000 0.21920 0.22067 -2.07711 D68 1.88463 0.00027 0.00000 0.24565 0.24693 2.13156 D69 -0.13958 0.00044 0.00000 0.23910 0.23920 0.09962 Item Value Threshold Converged? Maximum Force 0.005251 0.000015 NO RMS Force 0.000605 0.000010 NO Maximum Displacement 0.449828 0.000060 NO RMS Displacement 0.095009 0.000040 NO Predicted change in Energy=-2.848644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.106544 5.762280 -2.140097 2 6 0 -4.432640 3.514959 -1.334418 3 6 0 -5.183230 4.523468 -1.919536 4 6 0 -4.520824 5.684125 -2.324582 5 1 0 -2.513877 6.563076 -2.602840 6 1 0 -4.879002 2.524585 -1.144005 7 1 0 -6.232835 4.362222 -2.206662 8 1 0 -5.041917 6.455246 -2.907971 9 6 0 -3.408518 3.058040 -3.180294 10 1 0 -4.352847 2.679429 -3.566068 11 6 0 -2.748029 4.217404 -3.629574 12 1 0 -3.074822 4.899445 -4.406765 13 6 0 -2.369846 2.138655 -2.643915 14 6 0 -1.296779 4.019077 -3.367546 15 8 0 -0.293559 4.699185 -3.513983 16 8 0 -2.381262 1.020747 -2.153901 17 8 0 -1.101687 2.753148 -2.781520 18 6 0 -2.499154 5.074738 -0.960025 19 1 0 -2.446595 5.836562 -0.131955 20 1 0 -1.437382 4.784354 -1.187268 21 6 0 -3.276617 3.871487 -0.471975 22 1 0 -3.698455 4.085192 0.552034 23 1 0 -2.585113 2.994677 -0.352137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730953 0.000000 3 C 2.428153 1.386664 0.000000 4 C 1.428401 2.386102 1.396412 0.000000 5 H 1.098481 3.818582 3.428170 2.208579 0.000000 6 H 3.823150 1.102876 2.165534 3.391864 4.902186 7 H 3.426118 2.172410 1.100051 2.166175 4.339513 8 H 2.194424 3.390071 2.174567 1.098412 2.548670 9 C 2.913093 2.159828 2.624231 2.977547 3.663211 10 H 3.618098 2.384269 2.607888 3.255410 4.403673 11 C 2.175711 2.932420 2.991339 2.645198 2.571223 12 H 2.425546 3.633152 3.282233 2.653701 2.517235 13 C 3.731919 2.804303 3.758615 4.159211 4.426956 14 C 2.796541 3.771124 4.177995 3.775530 2.921991 15 O 3.306149 4.825442 5.146068 4.500506 3.038764 16 O 4.796703 3.331786 4.491659 5.133609 5.562063 17 O 3.672296 3.710756 4.531671 4.526578 4.067156 18 C 1.494727 2.512260 2.903243 2.514063 2.216801 19 H 2.115109 3.283311 3.522617 3.022131 2.576359 20 H 2.156462 3.256470 3.825658 3.407446 2.515261 21 C 2.527184 1.485702 2.481065 2.875041 3.516677 22 H 3.226539 2.103068 2.916385 3.392314 4.182866 23 H 3.335913 2.156137 3.397668 3.856247 4.219503 6 7 8 9 10 6 H 0.000000 7 H 2.517740 0.000000 8 H 4.311405 2.508161 0.000000 9 C 2.567755 3.259695 3.779307 0.000000 10 H 2.483385 2.866031 3.894188 1.088083 0.000000 11 C 3.685747 3.766898 3.284900 1.407915 2.223699 12 H 4.420478 3.886144 2.921706 2.237489 2.696032 13 C 2.948649 4.478630 5.083567 1.487216 2.252797 14 C 4.473250 5.082328 4.491346 2.327681 3.342696 15 O 5.601068 6.090783 5.098814 3.536619 4.534307 16 O 3.085469 5.099299 6.097662 2.501859 2.938127 17 O 4.123324 5.408166 5.408044 2.360816 3.345293 18 C 3.492965 4.000269 3.487971 3.134263 3.995640 19 H 4.232025 4.562203 3.850290 4.235310 5.039287 20 H 4.117424 4.920745 4.329593 3.292065 4.311535 21 C 2.198501 3.462540 3.965624 2.830916 3.486070 22 H 2.589544 3.756358 4.403826 3.881929 4.400359 23 H 2.471835 4.314547 4.954161 2.946265 3.681523 11 12 13 14 15 11 C 0.000000 12 H 1.084435 0.000000 13 C 2.331469 3.350612 0.000000 14 C 1.487992 2.239746 2.282785 0.000000 15 O 2.503977 2.927898 3.409443 1.220836 0.000000 16 O 3.539880 4.538802 1.220640 3.411601 4.442886 17 O 2.360865 3.337855 1.415897 1.408568 2.230837 18 C 2.814863 3.498877 3.387151 2.890724 3.395349 19 H 3.865989 4.421183 4.471057 3.885149 4.167410 20 H 2.829150 3.613810 3.160861 2.314959 2.594068 21 C 3.220171 4.071854 2.922716 3.510823 4.340223 22 H 4.290296 5.063755 3.970932 4.597340 5.338802 23 H 3.501885 4.506436 2.455883 3.435388 4.260732 16 17 18 19 20 16 O 0.000000 17 O 2.243308 0.000000 18 C 4.227774 3.265048 0.000000 19 H 5.223466 4.282104 1.126427 0.000000 20 H 3.998754 2.603869 1.123976 1.799816 0.000000 21 C 3.428885 3.363778 1.513425 2.160109 2.174341 22 H 4.295102 4.430590 2.168835 2.258825 2.937082 23 H 2.680356 2.856710 2.168771 2.853765 2.284223 21 22 23 21 C 0.000000 22 H 1.127923 0.000000 23 H 1.123091 1.801744 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295806 1.406061 0.176399 2 6 0 -1.406968 -1.321898 0.113242 3 6 0 -2.326220 -0.627806 -0.658802 4 6 0 -2.290016 0.767761 -0.626376 5 1 0 -1.103233 2.484547 0.096128 6 1 0 -1.292831 -2.413037 0.000436 7 1 0 -2.958272 -1.143222 -1.397022 8 1 0 -2.905676 1.363021 -1.314226 9 6 0 0.257788 -0.694790 -1.111577 10 1 0 -0.143670 -1.316992 -1.908835 11 6 0 0.308214 0.712199 -1.119515 12 1 0 -0.043458 1.377165 -1.900634 13 6 0 1.370037 -1.171038 -0.246763 14 6 0 1.451491 1.110280 -0.254316 15 8 0 1.919496 2.173739 0.120472 16 8 0 1.787855 -2.267098 0.090939 17 8 0 2.075609 -0.047927 0.248771 18 6 0 -0.860147 0.739354 1.441275 19 1 0 -1.504799 1.155111 2.266144 20 1 0 0.195691 1.034630 1.688948 21 6 0 -0.991299 -0.768317 1.427805 22 1 0 -1.780112 -1.084781 2.169314 23 1 0 -0.029767 -1.236991 1.770056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2186351 0.8933297 0.6816736 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3683878958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999178 -0.020625 -0.006136 0.034358 Ang= -4.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.480926166155E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034660448 -0.013504513 -0.000998958 2 6 0.002215888 -0.008199221 0.003251527 3 6 -0.001018129 0.012423338 -0.005960744 4 6 0.031353967 0.003927608 0.003983818 5 1 -0.001052908 0.000721905 -0.000102925 6 1 0.000234300 -0.000613986 -0.000973427 7 1 0.000029676 -0.000301839 0.000520547 8 1 0.000525305 -0.000305839 -0.000025689 9 6 -0.000824180 -0.001046044 0.002023674 10 1 -0.001890028 -0.002926984 -0.002483083 11 6 0.004264635 0.001947580 0.006214809 12 1 -0.002540515 0.002098386 -0.004462376 13 6 0.003629062 0.000279481 -0.003694903 14 6 0.000582425 -0.000626431 0.000413949 15 8 0.000606218 0.000046069 -0.002021691 16 8 0.001124028 0.001807299 0.000019231 17 8 -0.004532910 -0.003354907 0.001710663 18 6 0.000353810 0.010164110 -0.002781252 19 1 0.000548557 0.000179853 0.000539708 20 1 0.000433826 0.000611715 0.001325166 21 6 -0.000641147 -0.002497657 0.003529325 22 1 0.001221553 0.000220322 0.000317266 23 1 0.000037013 -0.001050245 -0.000344637 ------------------------------------------------------------------- Cartesian Forces: Max 0.034660448 RMS 0.006593370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031200138 RMS 0.003247876 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 12 16 18 19 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 --- -0.18860 -0.00175 0.00616 0.00852 0.00990 Eigenvalues --- 0.01145 0.01201 0.01288 0.01545 0.01625 Eigenvalues --- 0.01703 0.02366 0.02397 0.02555 0.02748 Eigenvalues --- 0.03752 0.03885 0.04377 0.04559 0.04756 Eigenvalues --- 0.04962 0.05342 0.06113 0.06351 0.06865 Eigenvalues --- 0.08000 0.08785 0.08826 0.09056 0.09165 Eigenvalues --- 0.09577 0.10069 0.11299 0.11555 0.14527 Eigenvalues --- 0.16315 0.17125 0.19124 0.19809 0.23857 Eigenvalues --- 0.26570 0.30773 0.31328 0.33733 0.34014 Eigenvalues --- 0.35216 0.35595 0.35736 0.36982 0.37685 Eigenvalues --- 0.38376 0.39520 0.39959 0.40288 0.41747 Eigenvalues --- 0.42343 0.45311 0.46482 0.52801 0.55570 Eigenvalues --- 0.65650 0.95585 0.97859 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R5 1 0.33553 0.30467 0.30200 0.29707 -0.26409 R13 D51 D41 R1 D45 1 -0.24290 -0.23430 0.22084 -0.20027 0.18293 RFO step: Lambda0=1.109049120D-04 Lambda=-6.66726667D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.06598606 RMS(Int)= 0.00385796 Iteration 2 RMS(Cart)= 0.00441773 RMS(Int)= 0.00143785 Iteration 3 RMS(Cart)= 0.00001890 RMS(Int)= 0.00143777 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00143777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69929 -0.03120 0.00000 -0.13280 -0.13276 2.56652 R2 2.07583 0.00000 0.00000 0.00993 0.00993 2.08575 R3 4.58362 0.00075 0.00000 0.02704 0.02647 4.61009 R4 2.82462 -0.00175 0.00000 -0.00813 -0.00905 2.81557 R5 2.62042 0.00861 0.00000 0.05069 0.05093 2.67135 R6 2.08413 0.00029 0.00000 -0.00037 -0.00037 2.08376 R7 4.50562 0.00197 0.00000 -0.10594 -0.10539 4.40023 R8 2.80757 0.00179 0.00000 0.00739 0.00793 2.81550 R9 2.63884 -0.00206 0.00000 0.00507 0.00535 2.64418 R10 2.07880 -0.00012 0.00000 -0.00315 -0.00315 2.07565 R11 2.07570 -0.00045 0.00000 0.00448 0.00448 2.08018 R12 2.05618 0.00051 0.00000 0.01530 0.01524 2.07142 R13 2.66057 0.00044 0.00000 -0.01106 -0.01054 2.65004 R14 2.81043 -0.00004 0.00000 0.01616 0.01631 2.82675 R15 2.04929 0.00441 0.00000 0.01554 0.01603 2.06531 R16 2.81190 0.00043 0.00000 0.00099 0.00094 2.81284 R17 2.30667 -0.00166 0.00000 -0.00268 -0.00268 2.30400 R18 2.67566 -0.00451 0.00000 -0.03000 -0.03004 2.64562 R19 2.30705 0.00077 0.00000 -0.00219 -0.00219 2.30486 R20 2.66181 0.00100 0.00000 0.00867 0.00846 2.67027 R21 2.12864 0.00054 0.00000 -0.00397 -0.00397 2.12467 R22 2.12401 -0.00002 0.00000 0.00069 0.00069 2.12470 R23 2.85996 0.00395 0.00000 0.04118 0.04047 2.90042 R24 2.13147 -0.00013 0.00000 -0.00607 -0.00607 2.12540 R25 2.12233 0.00081 0.00000 0.01091 0.01091 2.13325 A1 2.11727 -0.00406 0.00000 -0.02926 -0.02900 2.08827 A2 1.44324 -0.00134 0.00000 -0.00985 -0.00874 1.43450 A3 2.07047 0.00506 0.00000 0.05648 0.05530 2.12576 A4 1.42893 -0.00068 0.00000 -0.01221 -0.01243 1.41650 A5 2.03606 -0.00163 0.00000 -0.01535 -0.01512 2.02094 A6 2.17589 0.00202 0.00000 -0.02407 -0.02468 2.15120 A7 2.10236 0.00332 0.00000 -0.02535 -0.03098 2.07137 A8 1.44852 -0.00054 0.00000 0.07117 0.07326 1.52178 A9 2.08472 -0.00472 0.00000 -0.06388 -0.07048 2.01424 A10 1.43080 -0.00208 0.00000 0.00266 0.00305 1.43385 A11 2.01550 0.00140 0.00000 0.01287 0.00558 2.02108 A12 2.21604 0.00432 0.00000 0.09550 0.09662 2.31266 A13 2.06023 -0.00055 0.00000 -0.01823 -0.01854 2.04170 A14 2.11765 -0.00039 0.00000 0.00652 0.00665 2.12429 A15 2.09293 0.00088 0.00000 0.01231 0.01250 2.10543 A16 2.06882 0.00352 0.00000 0.00683 0.00616 2.07497 A17 2.09428 -0.00189 0.00000 0.01072 0.01079 2.10507 A18 2.10892 -0.00155 0.00000 -0.01248 -0.01242 2.09650 A19 2.19019 -0.00003 0.00000 0.04238 0.04155 2.23174 A20 2.11635 0.00017 0.00000 -0.05309 -0.05237 2.06398 A21 1.87183 -0.00039 0.00000 -0.00881 -0.00924 1.86259 A22 1.13212 -0.00010 0.00000 -0.03041 -0.03127 1.10085 A23 2.22086 -0.00090 0.00000 0.03631 0.03763 2.25848 A24 1.86669 -0.00045 0.00000 0.00326 0.00275 1.86944 A25 2.09895 0.00065 0.00000 -0.03103 -0.03204 2.06691 A26 1.11290 0.00215 0.00000 0.03041 0.02946 1.14236 A27 2.35240 0.00092 0.00000 -0.00845 -0.00842 2.34398 A28 1.89883 0.00090 0.00000 0.00995 0.00958 1.90842 A29 2.03181 -0.00182 0.00000 -0.00190 -0.00183 2.02998 A30 2.35475 -0.00014 0.00000 -0.00003 -0.00007 2.35468 A31 1.90512 -0.00077 0.00000 -0.00113 -0.00202 1.90311 A32 2.02279 0.00094 0.00000 0.00257 0.00254 2.02532 A33 1.88224 0.00072 0.00000 -0.00238 -0.00323 1.87901 A34 1.86319 -0.00005 0.00000 0.04176 0.04242 1.90561 A35 1.92100 0.00098 0.00000 0.00186 0.00329 1.92428 A36 1.99495 -0.00049 0.00000 -0.04793 -0.05236 1.94260 A37 1.85384 -0.00061 0.00000 0.00334 0.00237 1.85621 A38 1.90140 0.00055 0.00000 -0.00219 0.00053 1.90193 A39 1.92311 -0.00038 0.00000 0.00765 0.00781 1.93092 A40 1.98593 -0.00354 0.00000 -0.00155 -0.00642 1.97951 A41 1.85613 0.00245 0.00000 0.06096 0.06116 1.91729 A42 1.93230 0.00000 0.00000 -0.01780 -0.01753 1.91476 A43 1.91162 -0.00094 0.00000 0.04329 0.04269 1.95431 A44 1.91645 0.00277 0.00000 -0.03082 -0.02993 1.88653 A45 1.85597 -0.00063 0.00000 -0.05389 -0.05335 1.80262 D1 2.94285 0.00053 0.00000 -0.06216 -0.06121 2.88164 D2 -0.04009 0.00011 0.00000 -0.09668 -0.09635 -0.13644 D3 1.61943 0.00107 0.00000 -0.04932 -0.04912 1.57031 D4 -1.36350 0.00065 0.00000 -0.08384 -0.08426 -1.44777 D5 -0.57423 -0.00169 0.00000 -0.02883 -0.02815 -0.60238 D6 2.72602 -0.00211 0.00000 -0.06335 -0.06329 2.66273 D7 -1.91507 -0.00411 0.00000 -0.01998 -0.01944 -1.93451 D8 2.21786 -0.00040 0.00000 0.00492 0.00536 2.22322 D9 0.17776 0.00170 0.00000 0.03698 0.03619 0.21394 D10 -1.61845 0.00240 0.00000 -0.07900 -0.07844 -1.69689 D11 2.65999 0.00266 0.00000 -0.10650 -0.10693 2.55306 D12 0.48508 0.00275 0.00000 -0.08197 -0.08164 0.40344 D13 1.16494 -0.00033 0.00000 -0.05112 -0.05030 1.11464 D14 -0.83980 -0.00007 0.00000 -0.07862 -0.07879 -0.91859 D15 -3.01471 0.00002 0.00000 -0.05409 -0.05350 -3.06821 D16 2.89122 -0.00127 0.00000 -0.09456 -0.09278 2.79844 D17 0.88648 -0.00102 0.00000 -0.12206 -0.12127 0.76521 D18 -1.28843 -0.00092 0.00000 -0.09753 -0.09598 -1.38441 D19 -2.97397 0.00134 0.00000 -0.11960 -0.11770 -3.09168 D20 -0.00095 0.00102 0.00000 -0.11447 -0.11244 -0.11339 D21 -1.64076 -0.00236 0.00000 -0.06445 -0.06378 -1.70454 D22 1.33226 -0.00269 0.00000 -0.05931 -0.05852 1.27374 D23 0.60699 0.00103 0.00000 0.07440 0.07118 0.67817 D24 -2.70317 0.00070 0.00000 0.07954 0.07644 -2.62673 D25 1.92838 -0.00430 0.00000 -0.07729 -0.07404 1.85434 D26 -2.22180 -0.00023 0.00000 -0.12156 -0.12208 -2.34388 D27 -0.19798 0.00085 0.00000 -0.08316 -0.08622 -0.28420 D28 -0.64971 0.00271 0.00000 -0.17501 -0.17434 -0.82405 D29 1.45623 0.00108 0.00000 -0.08008 -0.07853 1.37770 D30 -2.81792 0.00170 0.00000 -0.11880 -0.11744 -2.93536 D31 2.91016 0.00184 0.00000 0.01782 0.01719 2.92735 D32 -1.26709 0.00021 0.00000 0.11275 0.11300 -1.15409 D33 0.74195 0.00083 0.00000 0.07403 0.07409 0.81604 D34 1.17337 0.00092 0.00000 -0.05492 -0.05647 1.11690 D35 -3.00387 -0.00071 0.00000 0.04001 0.03934 -2.96454 D36 -0.99483 -0.00009 0.00000 0.00130 0.00043 -0.99441 D37 0.02086 -0.00141 0.00000 0.01055 0.01047 0.03133 D38 3.00241 -0.00102 0.00000 0.04758 0.04762 3.05003 D39 -2.95464 -0.00097 0.00000 0.00601 0.00582 -2.94882 D40 0.02691 -0.00057 0.00000 0.04304 0.04296 0.06988 D41 -1.94930 0.00339 0.00000 -0.01466 -0.01515 -1.96445 D42 1.73019 0.00409 0.00000 0.03597 0.03565 1.76583 D43 0.00777 -0.00044 0.00000 0.09535 0.09583 0.10360 D44 -2.66829 0.00092 0.00000 0.08665 0.08716 -2.58113 D45 2.67296 -0.00093 0.00000 0.03633 0.03624 2.70921 D46 -0.00310 0.00043 0.00000 0.02764 0.02758 0.02448 D47 -0.43605 -0.00082 0.00000 0.02035 0.02154 -0.41450 D48 2.68598 -0.00062 0.00000 -0.00729 -0.00526 2.68071 D49 -3.12560 -0.00030 0.00000 0.04556 0.04490 -3.08070 D50 -0.00358 -0.00009 0.00000 0.01792 0.01809 0.01451 D51 1.93769 -0.00200 0.00000 -0.01903 -0.02012 1.91757 D52 -1.72419 -0.00386 0.00000 0.00183 0.00019 -1.72400 D53 -3.09528 -0.00183 0.00000 -0.11575 -0.11583 3.07208 D54 0.00886 -0.00065 0.00000 -0.06493 -0.06458 -0.05572 D55 0.47285 -0.00011 0.00000 -0.14439 -0.14433 0.32852 D56 -2.70620 0.00107 0.00000 -0.09357 -0.09308 -2.79929 D57 0.00911 -0.00031 0.00000 -0.05854 -0.05839 -0.04928 D58 3.13520 -0.00012 0.00000 -0.08057 -0.07991 3.05529 D59 -0.01108 0.00058 0.00000 0.07600 0.07560 0.06452 D60 3.10103 0.00149 0.00000 0.11596 0.11595 -3.06620 D61 0.09668 0.00057 0.00000 0.19254 0.19341 0.29009 D62 -1.97784 0.00041 0.00000 0.08584 0.08596 -1.89188 D63 2.27340 0.00012 0.00000 0.14364 0.14382 2.41723 D64 2.17883 0.00058 0.00000 0.21316 0.21376 2.39259 D65 0.10431 0.00042 0.00000 0.10647 0.10631 0.21062 D66 -1.92764 0.00013 0.00000 0.16427 0.16418 -1.76346 D67 -2.07711 -0.00006 0.00000 0.22022 0.22138 -1.85573 D68 2.13156 -0.00022 0.00000 0.11353 0.11392 2.24548 D69 0.09962 -0.00051 0.00000 0.17133 0.17179 0.27141 Item Value Threshold Converged? Maximum Force 0.031200 0.000015 NO RMS Force 0.003248 0.000010 NO Maximum Displacement 0.316663 0.000060 NO RMS Displacement 0.067745 0.000040 NO Predicted change in Energy=-5.092620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.143017 5.766085 -2.095287 2 6 0 -4.405387 3.484296 -1.403588 3 6 0 -5.168574 4.533816 -1.964274 4 6 0 -4.485446 5.709762 -2.293460 5 1 0 -2.554706 6.571752 -2.567536 6 1 0 -4.905952 2.528046 -1.177925 7 1 0 -6.211730 4.386839 -2.275198 8 1 0 -5.010338 6.526924 -2.811591 9 6 0 -3.396050 3.032418 -3.161102 10 1 0 -4.311724 2.564393 -3.540624 11 6 0 -2.770122 4.198985 -3.623581 12 1 0 -3.105242 4.912699 -4.380400 13 6 0 -2.314792 2.145338 -2.630502 14 6 0 -1.306982 4.023618 -3.413641 15 8 0 -0.313917 4.679102 -3.681554 16 8 0 -2.288775 1.016991 -2.169348 17 8 0 -1.079237 2.790249 -2.762772 18 6 0 -2.488290 5.069911 -0.952229 19 1 0 -2.330961 5.802928 -0.114349 20 1 0 -1.467041 4.706731 -1.251051 21 6 0 -3.348419 3.905704 -0.441807 22 1 0 -3.810180 4.130709 0.558756 23 1 0 -2.664652 3.034806 -0.221943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.697886 0.000000 3 C 2.374560 1.413618 0.000000 4 C 1.358146 2.398120 1.399242 0.000000 5 H 1.103734 3.783144 3.368889 2.132112 0.000000 6 H 3.799261 1.102680 2.170351 3.397728 4.879644 7 H 3.369227 2.199355 1.098385 2.174975 4.270027 8 H 2.139826 3.406761 2.171512 1.100784 2.468137 9 C 2.944983 2.076490 2.613128 3.017907 3.686063 10 H 3.702122 2.328500 2.664150 3.388059 4.482514 11 C 2.220481 2.848375 2.935641 2.644619 2.606080 12 H 2.439556 3.548537 3.199774 2.625946 2.518336 13 C 3.752629 2.769245 3.780577 4.186939 4.433358 14 C 2.853993 3.732465 4.156064 3.768358 2.960692 15 O 3.420757 4.832889 5.151490 4.515608 3.137562 16 O 4.825879 3.339765 4.550094 5.182941 5.575360 17 O 3.682434 3.659557 4.516669 4.510662 4.063851 18 C 1.489936 2.528471 2.914715 2.489366 2.206616 19 H 2.141240 3.367705 3.617308 3.065780 2.580558 20 H 2.154962 3.186141 3.773584 3.347156 2.528725 21 C 2.497439 1.489896 2.454668 2.824195 3.500930 22 H 3.188025 2.150097 2.893685 3.329343 4.160361 23 H 3.346361 2.151391 3.398878 3.842117 4.245454 6 7 8 9 10 6 H 0.000000 7 H 2.522731 0.000000 8 H 4.320970 2.512176 0.000000 9 C 2.543066 3.247666 3.865185 0.000000 10 H 2.436549 2.921067 4.089156 1.096149 0.000000 11 C 3.651717 3.701094 3.331245 1.402338 2.248402 12 H 4.380065 3.789284 2.948944 2.259804 2.770445 13 C 2.995088 4.509622 5.147529 1.495849 2.234204 14 C 4.493077 5.048221 4.510416 2.326040 3.342744 15 O 5.655261 6.070210 5.121293 3.532984 4.524855 16 O 3.180538 5.172684 6.178895 2.504312 2.892607 17 O 4.150209 5.397158 5.423898 2.363246 3.332422 18 C 3.515267 4.010093 3.455553 3.139192 4.037613 19 H 4.299607 4.662075 3.870187 4.253568 5.113794 20 H 4.071624 4.864492 4.278240 3.189466 4.233672 21 C 2.205838 3.433856 3.904951 2.856477 3.511373 22 H 2.604862 3.723485 4.305980 3.900652 4.416990 23 H 2.488802 4.315740 4.939980 3.028796 3.734672 11 12 13 14 15 11 C 0.000000 12 H 1.092917 0.000000 13 C 2.326155 3.368270 0.000000 14 C 1.488492 2.226843 2.270886 0.000000 15 O 2.503360 2.886944 3.395316 1.219678 0.000000 16 O 3.531512 4.553231 1.219224 3.398822 4.426950 17 O 2.363180 3.350553 1.400001 1.413045 2.235540 18 C 2.823839 3.486790 3.376364 2.923828 3.511388 19 H 3.883324 4.426195 4.439511 3.885846 4.249282 20 H 2.754037 3.538212 3.030232 2.273556 2.690316 21 C 3.247172 4.072553 2.992936 3.607377 4.505808 22 H 4.310258 5.050119 4.043421 4.696531 5.523116 23 H 3.596884 4.584033 2.591277 3.606654 4.494282 16 17 18 19 20 16 O 0.000000 17 O 2.227011 0.000000 18 C 4.236431 3.234247 0.000000 19 H 5.208646 4.202046 1.124326 0.000000 20 H 3.890077 2.471557 1.124341 1.800027 0.000000 21 C 3.528726 3.432245 1.534839 2.177592 2.199114 22 H 4.410495 4.504157 2.216431 2.331839 3.016207 23 H 2.829355 3.004856 2.169348 2.790237 2.299711 21 22 23 21 C 0.000000 22 H 1.124711 0.000000 23 H 1.128867 1.767124 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357139 1.361662 0.229622 2 6 0 -1.354068 -1.326647 0.002526 3 6 0 -2.301682 -0.588101 -0.742385 4 6 0 -2.287928 0.802312 -0.586049 5 1 0 -1.167964 2.447839 0.178035 6 1 0 -1.308177 -2.419716 -0.135297 7 1 0 -2.914320 -1.057367 -1.523995 8 1 0 -2.943609 1.434237 -1.204498 9 6 0 0.284640 -0.688859 -1.101863 10 1 0 -0.034486 -1.350044 -1.915826 11 6 0 0.306670 0.713258 -1.090168 12 1 0 -0.063535 1.419153 -1.837917 13 6 0 1.400518 -1.144159 -0.215814 14 6 0 1.449631 1.126147 -0.230651 15 8 0 1.957443 2.192691 0.073033 16 8 0 1.859274 -2.233156 0.084415 17 8 0 2.052175 -0.027100 0.320399 18 6 0 -0.887605 0.679983 1.468477 19 1 0 -1.454626 1.085272 2.350710 20 1 0 0.196356 0.913701 1.654349 21 6 0 -1.107745 -0.836847 1.387882 22 1 0 -1.936781 -1.178446 2.066841 23 1 0 -0.195745 -1.346609 1.815362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2266732 0.8801233 0.6756839 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8966665570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.010618 0.007327 -0.003707 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.442628860773E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045621568 0.003808277 0.002764194 2 6 -0.015076159 0.016078073 0.003361845 3 6 0.004821430 -0.003419833 0.000980363 4 6 -0.045311484 -0.004440577 -0.003649876 5 1 0.001947838 0.000669451 0.001047203 6 1 0.003204366 -0.002434626 -0.003171503 7 1 0.000544612 -0.000737870 0.000524254 8 1 -0.001003577 -0.000972269 -0.002596626 9 6 -0.008996442 -0.008571250 0.010617358 10 1 0.001246904 0.001718509 -0.003951474 11 6 0.010051635 0.012098036 -0.002783285 12 1 -0.003046832 -0.003465169 -0.000260427 13 6 -0.002999964 -0.001949279 -0.002519455 14 6 -0.001860631 -0.000577212 -0.001366633 15 8 0.001360073 0.000995151 0.000355582 16 8 -0.000790862 -0.002706094 0.003059573 17 8 0.004645949 0.002545440 -0.002076065 18 6 -0.011234253 -0.006117807 0.004676932 19 1 -0.000894855 0.000689086 -0.001080991 20 1 -0.000804904 0.000398607 0.003174725 21 6 0.021461395 -0.008730734 -0.000469341 22 1 -0.002714728 0.005351237 -0.003988418 23 1 -0.000171079 -0.000229147 -0.002647934 ------------------------------------------------------------------- Cartesian Forces: Max 0.045621568 RMS 0.009479302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041264822 RMS 0.004209910 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 --- -0.18881 -0.00720 0.00661 0.00875 0.01055 Eigenvalues --- 0.01145 0.01206 0.01499 0.01566 0.01647 Eigenvalues --- 0.01724 0.02388 0.02542 0.02708 0.03005 Eigenvalues --- 0.03836 0.03944 0.04392 0.04569 0.04835 Eigenvalues --- 0.05026 0.05440 0.06190 0.06347 0.06810 Eigenvalues --- 0.07960 0.08839 0.08872 0.09036 0.09160 Eigenvalues --- 0.09705 0.10129 0.11305 0.11539 0.14573 Eigenvalues --- 0.16314 0.17059 0.19173 0.19939 0.23852 Eigenvalues --- 0.26627 0.31223 0.32115 0.33802 0.34088 Eigenvalues --- 0.35194 0.35661 0.35839 0.37102 0.37659 Eigenvalues --- 0.38413 0.39533 0.39965 0.40560 0.42261 Eigenvalues --- 0.43208 0.45320 0.46518 0.52629 0.55575 Eigenvalues --- 0.65809 0.95593 0.97892 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R5 1 0.34589 0.30118 0.29561 0.28405 -0.26651 R13 D51 D41 R1 D45 1 -0.24077 -0.23981 0.22722 -0.19208 0.18520 RFO step: Lambda0=6.291245411D-04 Lambda=-1.07954050D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07776304 RMS(Int)= 0.00647420 Iteration 2 RMS(Cart)= 0.00577664 RMS(Int)= 0.00098824 Iteration 3 RMS(Cart)= 0.00005011 RMS(Int)= 0.00098668 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00098668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56652 0.04126 0.00000 0.14239 0.14265 2.70917 R2 2.08575 0.00108 0.00000 -0.00715 -0.00715 2.07860 R3 4.61009 0.00017 0.00000 0.04709 0.04745 4.65754 R4 2.81557 0.00025 0.00000 -0.00553 -0.00521 2.81037 R5 2.67135 -0.00531 0.00000 -0.05661 -0.05674 2.61461 R6 2.08376 0.00001 0.00000 0.00380 0.00380 2.08757 R7 4.40023 -0.00115 0.00000 0.04084 0.04047 4.44070 R8 2.81550 0.00454 0.00000 0.01965 0.01976 2.83526 R9 2.64418 -0.00476 0.00000 -0.01775 -0.01764 2.62654 R10 2.07565 -0.00057 0.00000 0.00079 0.00079 2.07644 R11 2.08018 0.00098 0.00000 -0.00500 -0.00500 2.07518 R12 2.07142 0.00055 0.00000 -0.00420 -0.00459 2.06683 R13 2.65004 0.01060 0.00000 0.03216 0.03159 2.68162 R14 2.82675 0.00089 0.00000 0.00394 0.00417 2.83092 R15 2.06531 -0.00212 0.00000 -0.01659 -0.01698 2.04834 R16 2.81284 -0.00087 0.00000 -0.01915 -0.01931 2.79353 R17 2.30400 0.00364 0.00000 0.00430 0.00430 2.30830 R18 2.64562 0.00631 0.00000 0.02181 0.02182 2.66744 R19 2.30486 0.00156 0.00000 0.00295 0.00295 2.30781 R20 2.67027 0.00094 0.00000 -0.00027 -0.00049 2.66977 R21 2.12467 -0.00048 0.00000 0.00229 0.00229 2.12696 R22 2.12470 -0.00170 0.00000 0.00088 0.00088 2.12557 R23 2.90042 -0.00775 0.00000 -0.04273 -0.04219 2.85823 R24 2.12540 -0.00136 0.00000 0.00167 0.00167 2.12707 R25 2.13325 -0.00044 0.00000 -0.01614 -0.01614 2.11711 A1 2.08827 0.00347 0.00000 0.00795 0.00824 2.09651 A2 1.43450 0.00003 0.00000 -0.05851 -0.05914 1.37535 A3 2.12576 -0.00435 0.00000 -0.00313 -0.00644 2.11932 A4 1.41650 0.00040 0.00000 0.04377 0.04397 1.46046 A5 2.02094 0.00102 0.00000 0.01575 0.01640 2.03733 A6 2.15120 0.00078 0.00000 -0.03946 -0.03990 2.11130 A7 2.07137 -0.00331 0.00000 0.00377 0.00369 2.07506 A8 1.52178 -0.00092 0.00000 0.00820 0.00845 1.53024 A9 2.01424 0.00566 0.00000 0.05168 0.05175 2.06599 A10 1.43385 -0.00025 0.00000 -0.03978 -0.04125 1.39260 A11 2.02108 -0.00055 0.00000 -0.01798 -0.02014 2.00094 A12 2.31266 -0.00360 0.00000 -0.03267 -0.03302 2.27964 A13 2.04170 0.00234 0.00000 0.02241 0.02128 2.06298 A14 2.12429 -0.00207 0.00000 -0.02688 -0.02639 2.09790 A15 2.10543 -0.00018 0.00000 0.00437 0.00496 2.11040 A16 2.07497 -0.00575 0.00000 -0.02997 -0.03076 2.04421 A17 2.10507 0.00395 0.00000 0.00456 0.00494 2.11000 A18 2.09650 0.00176 0.00000 0.02330 0.02355 2.12005 A19 2.23174 0.00061 0.00000 -0.00528 -0.00663 2.22510 A20 2.06398 -0.00006 0.00000 -0.01946 -0.02039 2.04360 A21 1.86259 -0.00136 0.00000 -0.01212 -0.01279 1.84980 A22 1.10085 -0.00080 0.00000 -0.02412 -0.02534 1.07550 A23 2.25848 -0.00184 0.00000 -0.02267 -0.02289 2.23559 A24 1.86944 0.00062 0.00000 0.00683 0.00649 1.87593 A25 2.06691 0.00090 0.00000 0.01793 0.01847 2.08538 A26 1.14236 -0.00236 0.00000 0.01390 0.01374 1.15610 A27 2.34398 -0.00018 0.00000 -0.00309 -0.00308 2.34089 A28 1.90842 -0.00102 0.00000 -0.00099 -0.00122 1.90720 A29 2.02998 0.00123 0.00000 0.00491 0.00492 2.03490 A30 2.35468 0.00026 0.00000 0.00278 0.00247 2.35716 A31 1.90311 0.00002 0.00000 0.00210 0.00063 1.90374 A32 2.02532 -0.00028 0.00000 -0.00565 -0.00592 2.01940 A33 1.87901 0.00175 0.00000 -0.00128 -0.00211 1.87690 A34 1.90561 -0.00011 0.00000 0.00531 0.00391 1.90951 A35 1.92428 -0.00050 0.00000 -0.00227 -0.00184 1.92244 A36 1.94260 0.00203 0.00000 0.03363 0.03351 1.97611 A37 1.85621 -0.00001 0.00000 -0.03139 -0.03115 1.82506 A38 1.90193 0.00016 0.00000 0.02535 0.02420 1.92613 A39 1.93092 -0.00164 0.00000 -0.03276 -0.03235 1.89858 A40 1.97951 0.00253 0.00000 -0.02625 -0.02839 1.95112 A41 1.91729 -0.00402 0.00000 -0.07852 -0.08250 1.83479 A42 1.91476 0.00123 0.00000 0.03928 0.03951 1.95427 A43 1.95431 -0.00156 0.00000 -0.03992 -0.04619 1.90812 A44 1.88653 -0.00100 0.00000 0.04274 0.04318 1.92971 A45 1.80262 0.00298 0.00000 0.07696 0.07914 1.88176 D1 2.88164 0.00087 0.00000 -0.01940 -0.01936 2.86228 D2 -0.13644 0.00119 0.00000 -0.00150 -0.00178 -0.13821 D3 1.57031 0.00140 0.00000 -0.03246 -0.03169 1.53862 D4 -1.44777 0.00172 0.00000 -0.01456 -0.01411 -1.46187 D5 -0.60238 0.00157 0.00000 0.05439 0.05379 -0.54859 D6 2.66273 0.00189 0.00000 0.07229 0.07137 2.73410 D7 -1.93451 0.00238 0.00000 -0.05171 -0.05301 -1.98752 D8 2.22322 -0.00113 0.00000 -0.06441 -0.06479 2.15843 D9 0.21394 -0.00272 0.00000 -0.10652 -0.10578 0.10817 D10 -1.69689 -0.00171 0.00000 -0.16866 -0.16830 -1.86519 D11 2.55306 -0.00135 0.00000 -0.13249 -0.13197 2.42109 D12 0.40344 -0.00031 0.00000 -0.11238 -0.11244 0.29101 D13 1.11464 -0.00054 0.00000 -0.09881 -0.09883 1.01581 D14 -0.91859 -0.00017 0.00000 -0.06263 -0.06251 -0.98109 D15 -3.06821 0.00087 0.00000 -0.04253 -0.04297 -3.11118 D16 2.79844 0.00115 0.00000 -0.05186 -0.05271 2.74573 D17 0.76521 0.00152 0.00000 -0.01568 -0.01638 0.74883 D18 -1.38441 0.00256 0.00000 0.00442 0.00315 -1.38126 D19 -3.09168 0.00034 0.00000 -0.00874 -0.00786 -3.09953 D20 -0.11339 0.00100 0.00000 -0.00878 -0.00826 -0.12166 D21 -1.70454 0.00004 0.00000 -0.05041 -0.05116 -1.75570 D22 1.27374 0.00069 0.00000 -0.05045 -0.05156 1.22217 D23 0.67817 -0.00240 0.00000 -0.06177 -0.06140 0.61677 D24 -2.62673 -0.00174 0.00000 -0.06181 -0.06181 -2.68854 D25 1.85434 0.00608 0.00000 -0.02571 -0.02631 1.82803 D26 -2.34388 0.00291 0.00000 -0.01806 -0.01844 -2.36231 D27 -0.28420 0.00070 0.00000 -0.09237 -0.09174 -0.37594 D28 -0.82405 0.00037 0.00000 -0.00654 -0.00667 -0.83072 D29 1.37770 -0.00299 0.00000 -0.14253 -0.14005 1.23764 D30 -2.93536 -0.00094 0.00000 -0.07188 -0.07169 -3.00705 D31 2.92735 -0.00118 0.00000 -0.06506 -0.06537 2.86198 D32 -1.15409 -0.00455 0.00000 -0.20105 -0.19875 -1.35285 D33 0.81604 -0.00249 0.00000 -0.13040 -0.13039 0.68565 D34 1.11690 0.00239 0.00000 0.03872 0.03733 1.15424 D35 -2.96454 -0.00098 0.00000 -0.09727 -0.09605 -3.06059 D36 -0.99441 0.00108 0.00000 -0.02663 -0.02769 -1.02210 D37 0.03133 0.00038 0.00000 0.04908 0.04845 0.07978 D38 3.05003 0.00023 0.00000 0.02994 0.02938 3.07941 D39 -2.94882 -0.00007 0.00000 0.05224 0.05195 -2.89687 D40 0.06988 -0.00023 0.00000 0.03310 0.03288 0.10276 D41 -1.96445 -0.00205 0.00000 -0.03087 -0.02993 -1.99438 D42 1.76583 0.00015 0.00000 0.05336 0.05404 1.81987 D43 0.10360 0.00125 0.00000 0.13811 0.13830 0.24189 D44 -2.58113 0.00163 0.00000 0.12642 0.12667 -2.45446 D45 2.70921 -0.00049 0.00000 0.05912 0.05920 2.76840 D46 0.02448 -0.00011 0.00000 0.04743 0.04757 0.07204 D47 -0.41450 -0.00194 0.00000 -0.09075 -0.09036 -0.50486 D48 2.68071 -0.00125 0.00000 -0.06671 -0.06628 2.61443 D49 -3.08070 -0.00070 0.00000 -0.02557 -0.02559 -3.10630 D50 0.01451 0.00000 0.00000 -0.00153 -0.00152 0.01300 D51 1.91757 -0.00086 0.00000 -0.03656 -0.03615 1.88142 D52 -1.72400 -0.00143 0.00000 -0.02772 -0.02760 -1.75160 D53 3.07208 -0.00001 0.00000 -0.15347 -0.15364 2.91844 D54 -0.05572 0.00017 0.00000 -0.07887 -0.07919 -0.13491 D55 0.32852 0.00115 0.00000 -0.15156 -0.15171 0.17681 D56 -2.79929 0.00133 0.00000 -0.07695 -0.07726 -2.87654 D57 -0.04928 0.00008 0.00000 -0.04754 -0.04722 -0.09650 D58 3.05529 0.00060 0.00000 -0.02855 -0.02810 3.02719 D59 0.06452 -0.00011 0.00000 0.07732 0.07734 0.14186 D60 -3.06620 0.00003 0.00000 0.13606 0.13562 -2.93058 D61 0.29009 -0.00473 0.00000 0.06192 0.06267 0.35276 D62 -1.89188 -0.00005 0.00000 0.22118 0.22045 -1.67144 D63 2.41723 -0.00222 0.00000 0.12515 0.12548 2.54270 D64 2.39259 -0.00348 0.00000 0.10624 0.10721 2.49980 D65 0.21062 0.00120 0.00000 0.26551 0.26499 0.47561 D66 -1.76346 -0.00098 0.00000 0.16948 0.17002 -1.59344 D67 -1.85573 -0.00434 0.00000 0.06445 0.06512 -1.79061 D68 2.24548 0.00033 0.00000 0.22372 0.22290 2.46839 D69 0.27141 -0.00184 0.00000 0.12769 0.12793 0.39934 Item Value Threshold Converged? Maximum Force 0.041265 0.000015 NO RMS Force 0.004210 0.000010 NO Maximum Displacement 0.452073 0.000060 NO RMS Displacement 0.079155 0.000040 NO Predicted change in Energy=-8.554106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.117594 5.790023 -2.031559 2 6 0 -4.429845 3.515829 -1.403173 3 6 0 -5.168276 4.526156 -1.993333 4 6 0 -4.528114 5.726130 -2.279850 5 1 0 -2.515399 6.597606 -2.473209 6 1 0 -4.916486 2.543642 -1.207269 7 1 0 -6.182829 4.324928 -2.364224 8 1 0 -5.046660 6.542637 -2.799785 9 6 0 -3.383705 3.042634 -3.122729 10 1 0 -4.259648 2.528948 -3.529015 11 6 0 -2.767382 4.221435 -3.616982 12 1 0 -3.158649 4.927768 -4.340110 13 6 0 -2.273035 2.185604 -2.597288 14 6 0 -1.305198 4.044754 -3.490130 15 8 0 -0.323302 4.629427 -3.920781 16 8 0 -2.221590 1.072270 -2.097389 17 8 0 -1.044344 2.859350 -2.767130 18 6 0 -2.487238 5.009076 -0.934070 19 1 0 -2.200768 5.704667 -0.096857 20 1 0 -1.512469 4.568832 -1.282204 21 6 0 -3.366996 3.894044 -0.414049 22 1 0 -3.925824 4.253379 0.494553 23 1 0 -2.746182 3.012961 -0.108423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.699784 0.000000 3 C 2.409174 1.383594 0.000000 4 C 1.433631 2.379843 1.389906 0.000000 5 H 1.099948 3.782517 3.399846 2.201791 0.000000 6 H 3.801901 1.104692 2.147477 3.380753 4.878775 7 H 3.413625 2.156668 1.098804 2.169924 4.315900 8 H 2.208596 3.390067 2.175167 1.098137 2.552833 9 C 2.968099 2.067655 2.580904 3.036654 3.716673 10 H 3.765803 2.349916 2.678201 3.443031 4.550947 11 C 2.257584 2.857029 2.914341 2.674362 2.649133 12 H 2.464665 3.497872 3.115646 2.599516 2.586011 13 C 3.745019 2.801292 3.771653 4.209688 4.420396 14 C 2.908293 3.794545 4.170794 3.831317 3.002627 15 O 3.567101 4.943900 5.215314 4.644982 3.282451 16 O 4.802535 3.365903 4.541268 5.197284 5.545891 17 O 3.664461 3.708499 4.514845 4.537899 4.028021 18 C 1.487181 2.494708 2.922878 2.547639 2.212051 19 H 2.142645 3.386186 3.713707 3.190997 2.558003 20 H 2.151573 3.103954 3.724574 3.380644 2.557398 21 C 2.504651 1.500353 2.477562 2.861110 3.503514 22 H 3.065249 2.097470 2.794221 3.198290 4.036374 23 H 3.398305 2.182653 3.421869 3.905339 4.300600 6 7 8 9 10 6 H 0.000000 7 H 2.472883 0.000000 8 H 4.306392 2.529591 0.000000 9 C 2.503477 3.170915 3.888410 0.000000 10 H 2.412915 2.877656 4.154620 1.093718 0.000000 11 C 3.638730 3.639422 3.354236 1.419053 2.258121 12 H 4.311465 3.662404 2.923181 2.255304 2.761233 13 C 3.008018 4.462904 5.168920 1.498057 2.220953 14 C 4.528376 5.013726 4.551322 2.336540 3.320837 15 O 5.728087 6.070391 5.217961 3.538483 4.478874 16 O 3.196829 5.132485 6.196716 2.506824 2.885333 17 O 4.186445 5.358571 5.439320 2.373321 3.320816 18 C 3.471922 4.021292 3.518997 3.075837 4.003275 19 H 4.312797 4.785546 4.013367 4.200198 5.109197 20 H 3.961608 4.800262 4.323131 3.036171 4.093444 21 C 2.203112 3.452211 3.940565 2.839389 3.516153 22 H 2.607836 3.643048 4.165289 3.852859 4.390239 23 H 2.477487 4.315141 4.999424 3.081130 3.771644 11 12 13 14 15 11 C 0.000000 12 H 1.083933 0.000000 13 C 2.329970 3.367670 0.000000 14 C 1.478272 2.222040 2.278226 0.000000 15 O 2.496453 2.881673 3.394903 1.221238 0.000000 16 O 3.538967 4.557712 1.221498 3.408102 4.425112 17 O 2.355076 3.350061 1.411547 1.412783 2.232484 18 C 2.810138 3.472537 3.283926 2.976672 3.707721 19 H 3.861646 4.418858 4.317544 3.882223 4.393565 20 H 2.673328 3.491351 2.826249 2.278718 2.894802 21 C 3.274982 4.065212 2.980277 3.706211 4.701280 22 H 4.271736 4.941388 4.070244 4.773772 5.710932 23 H 3.710909 4.663024 2.665115 3.817980 4.797644 16 17 18 19 20 16 O 0.000000 17 O 2.242346 0.000000 18 C 4.113675 3.172282 0.000000 19 H 5.045955 4.069828 1.125539 0.000000 20 H 3.659689 2.312245 1.124805 1.780147 0.000000 21 C 3.479655 3.464433 1.512512 2.176937 2.155992 22 H 4.443200 4.569991 2.163694 2.330627 3.013413 23 H 2.827979 3.160470 2.175597 2.746433 2.306630 21 22 23 21 C 0.000000 22 H 1.125596 0.000000 23 H 1.120324 1.814875 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287136 1.419271 0.394257 2 6 0 -1.476043 -1.225897 -0.111935 3 6 0 -2.314920 -0.387201 -0.824119 4 6 0 -2.273818 0.973901 -0.545638 5 1 0 -1.028419 2.486400 0.458957 6 1 0 -1.470140 -2.304213 -0.351819 7 1 0 -2.876223 -0.770072 -1.687669 8 1 0 -2.873486 1.694441 -1.117586 9 6 0 0.238226 -0.637268 -1.106919 10 1 0 -0.050525 -1.229229 -1.980087 11 6 0 0.350674 0.774618 -1.019492 12 1 0 -0.017568 1.519140 -1.715908 13 6 0 1.322356 -1.192272 -0.234676 14 6 0 1.540044 1.075177 -0.194658 15 8 0 2.200803 2.075729 0.037112 16 8 0 1.703271 -2.321324 0.034032 17 8 0 2.034740 -0.127363 0.357728 18 6 0 -0.838744 0.552997 1.516853 19 1 0 -1.268149 0.940127 2.482555 20 1 0 0.275170 0.635903 1.649167 21 6 0 -1.199491 -0.903550 1.327047 22 1 0 -2.162392 -1.122317 1.867351 23 1 0 -0.405673 -1.565181 1.759740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2296315 0.8634427 0.6679014 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9227524047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999127 -0.027681 0.001470 0.031249 Ang= -4.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.425406382616E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032416003 -0.010891919 -0.015164265 2 6 0.013361083 -0.023045038 0.012259761 3 6 -0.010759815 0.019602119 -0.008464194 4 6 0.037109669 0.002782908 0.007613176 5 1 -0.001390269 0.000868745 0.001162028 6 1 0.001927301 -0.001941309 -0.001506505 7 1 -0.002034623 0.001656181 0.000507236 8 1 0.002184017 -0.000820280 -0.000957084 9 6 0.003783679 0.000625025 0.006528415 10 1 -0.001571444 0.002715691 -0.003336717 11 6 -0.002956611 0.003688831 0.007655738 12 1 -0.003904313 0.000421254 -0.004620844 13 6 0.002486334 0.000514173 0.001224044 14 6 0.002600218 -0.003187086 -0.003563223 15 8 -0.000577748 0.002298629 0.003602994 16 8 0.000816671 0.003908453 -0.000400371 17 8 -0.003361734 -0.005902886 -0.002048384 18 6 0.003233898 0.004715881 0.000122507 19 1 -0.003359358 0.000924125 0.000288794 20 1 0.001882568 0.001970989 0.001121695 21 6 -0.008588815 0.000679617 -0.003081210 22 1 0.002141000 -0.000774067 0.002964732 23 1 -0.000605703 -0.000810035 -0.001908325 ------------------------------------------------------------------- Cartesian Forces: Max 0.037109669 RMS 0.008319425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035333299 RMS 0.004102448 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 --- -0.18812 -0.00180 0.00721 0.01001 0.01051 Eigenvalues --- 0.01176 0.01202 0.01446 0.01553 0.01638 Eigenvalues --- 0.01722 0.02385 0.02603 0.02750 0.02913 Eigenvalues --- 0.03828 0.03925 0.04392 0.04568 0.04820 Eigenvalues --- 0.05037 0.05425 0.06190 0.06312 0.06831 Eigenvalues --- 0.07909 0.08684 0.08757 0.09039 0.09100 Eigenvalues --- 0.09533 0.10048 0.11285 0.11423 0.14518 Eigenvalues --- 0.16292 0.16996 0.19163 0.19809 0.23751 Eigenvalues --- 0.26628 0.31230 0.32603 0.33851 0.34113 Eigenvalues --- 0.35172 0.35661 0.35930 0.37173 0.37619 Eigenvalues --- 0.38399 0.39528 0.39959 0.40752 0.42264 Eigenvalues --- 0.44619 0.45419 0.47499 0.52638 0.55579 Eigenvalues --- 0.65796 0.95598 0.97926 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R5 1 0.34365 0.30055 0.29560 0.28886 -0.26546 R13 D51 D41 R1 D45 1 -0.24275 -0.23667 0.22663 -0.19767 0.18222 RFO step: Lambda0=1.263282641D-04 Lambda=-8.73766487D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08935346 RMS(Int)= 0.00827828 Iteration 2 RMS(Cart)= 0.00764431 RMS(Int)= 0.00086737 Iteration 3 RMS(Cart)= 0.00008534 RMS(Int)= 0.00086284 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00086284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70917 -0.03533 0.00000 -0.06204 -0.06170 2.64748 R2 2.07860 -0.00059 0.00000 0.00321 0.00321 2.08181 R3 4.65754 -0.00374 0.00000 -0.05084 -0.05084 4.60671 R4 2.81037 0.00050 0.00000 0.00294 0.00251 2.81288 R5 2.61461 0.02131 0.00000 0.01995 0.02064 2.63525 R6 2.08757 0.00059 0.00000 -0.00267 -0.00267 2.08490 R7 4.44070 -0.00304 0.00000 0.05824 0.05824 4.49894 R8 2.83526 -0.00521 0.00000 -0.01075 -0.01105 2.82420 R9 2.62654 -0.00017 0.00000 0.00566 0.00676 2.63330 R10 2.07644 0.00140 0.00000 0.00065 0.00065 2.07709 R11 2.07518 -0.00119 0.00000 0.00187 0.00187 2.07705 R12 2.06683 0.00206 0.00000 0.00016 0.00006 2.06688 R13 2.68162 -0.00158 0.00000 -0.01048 -0.01061 2.67101 R14 2.83092 -0.00057 0.00000 -0.00989 -0.00974 2.82118 R15 2.04834 0.00548 0.00000 0.01082 0.01067 2.05901 R16 2.79353 0.00243 0.00000 0.01222 0.01212 2.80565 R17 2.30830 -0.00369 0.00000 -0.00166 -0.00166 2.30664 R18 2.66744 -0.00485 0.00000 -0.00539 -0.00536 2.66207 R19 2.30781 -0.00063 0.00000 -0.00112 -0.00112 2.30668 R20 2.66977 0.00124 0.00000 -0.00160 -0.00175 2.66802 R21 2.12696 -0.00007 0.00000 0.00032 0.00032 2.12728 R22 2.12557 0.00051 0.00000 -0.00083 -0.00083 2.12475 R23 2.85823 0.00440 0.00000 0.01776 0.01688 2.87511 R24 2.12707 0.00108 0.00000 0.00039 0.00039 2.12745 R25 2.11711 -0.00022 0.00000 0.00451 0.00451 2.12161 A1 2.09651 -0.00363 0.00000 -0.00010 0.00028 2.09679 A2 1.37535 -0.00050 0.00000 0.04404 0.04392 1.41927 A3 2.11932 0.00397 0.00000 -0.00673 -0.01052 2.10880 A4 1.46046 0.00025 0.00000 -0.02713 -0.02672 1.43375 A5 2.03733 -0.00099 0.00000 -0.01132 -0.01073 2.02660 A6 2.11130 0.00134 0.00000 0.05133 0.05130 2.16261 A7 2.07506 0.00502 0.00000 0.01432 0.01440 2.08947 A8 1.53024 -0.00021 0.00000 -0.04494 -0.04479 1.48545 A9 2.06599 -0.00576 0.00000 0.01160 0.00858 2.07457 A10 1.39260 -0.00063 0.00000 0.01806 0.01866 1.41125 A11 2.00094 0.00107 0.00000 0.01144 0.01176 2.01270 A12 2.27964 0.00306 0.00000 -0.03065 -0.03124 2.24840 A13 2.06298 -0.00428 0.00000 -0.00195 -0.00268 2.06030 A14 2.09790 0.00359 0.00000 0.00674 0.00707 2.10497 A15 2.11040 0.00045 0.00000 -0.00534 -0.00491 2.10549 A16 2.04421 0.00667 0.00000 0.01448 0.01345 2.05766 A17 2.11000 -0.00474 0.00000 -0.00359 -0.00308 2.10692 A18 2.12005 -0.00190 0.00000 -0.01214 -0.01161 2.10843 A19 2.22510 -0.00418 0.00000 -0.00775 -0.00861 2.21650 A20 2.04360 0.00199 0.00000 0.02882 0.02863 2.07223 A21 1.84980 0.00153 0.00000 0.01075 0.01031 1.86011 A22 1.07550 -0.00332 0.00000 0.02143 0.02017 1.09567 A23 2.23559 0.00042 0.00000 -0.01261 -0.01266 2.22293 A24 1.87593 -0.00214 0.00000 -0.00514 -0.00552 1.87042 A25 2.08538 0.00117 0.00000 0.00288 0.00264 2.08802 A26 1.15610 -0.00293 0.00000 -0.02135 -0.02240 1.13370 A27 2.34089 0.00097 0.00000 0.00616 0.00622 2.34711 A28 1.90720 0.00061 0.00000 -0.00098 -0.00109 1.90611 A29 2.03490 -0.00160 0.00000 -0.00515 -0.00509 2.02982 A30 2.35716 -0.00017 0.00000 -0.00247 -0.00248 2.35468 A31 1.90374 -0.00006 0.00000 0.00118 0.00043 1.90417 A32 2.01940 0.00032 0.00000 0.00422 0.00423 2.02363 A33 1.87690 0.00018 0.00000 0.00391 0.00339 1.88029 A34 1.90951 -0.00088 0.00000 -0.01955 -0.01818 1.89133 A35 1.92244 -0.00012 0.00000 -0.00024 0.00099 1.92343 A36 1.97611 0.00035 0.00000 0.00718 0.00252 1.97863 A37 1.82506 0.00026 0.00000 0.01743 0.01681 1.84188 A38 1.92613 0.00022 0.00000 -0.01484 -0.01355 1.91258 A39 1.89858 0.00018 0.00000 0.01096 0.01232 1.91089 A40 1.95112 -0.00202 0.00000 0.02565 0.02092 1.97204 A41 1.83479 0.00258 0.00000 0.02408 0.02500 1.85979 A42 1.95427 -0.00091 0.00000 -0.02038 -0.01866 1.93561 A43 1.90812 -0.00053 0.00000 0.00007 0.00062 1.90874 A44 1.92971 0.00170 0.00000 -0.01169 -0.01022 1.91949 A45 1.88176 -0.00077 0.00000 -0.01720 -0.01778 1.86397 D1 2.86228 0.00165 0.00000 0.04303 0.04341 2.90570 D2 -0.13821 0.00155 0.00000 0.05377 0.05387 -0.08434 D3 1.53862 0.00040 0.00000 0.04722 0.04736 1.58598 D4 -1.46187 0.00030 0.00000 0.05797 0.05782 -1.40406 D5 -0.54859 -0.00135 0.00000 -0.03844 -0.03793 -0.58653 D6 2.73410 -0.00145 0.00000 -0.02770 -0.02748 2.70662 D7 -1.98752 -0.00423 0.00000 0.03860 0.03856 -1.94895 D8 2.15843 -0.00046 0.00000 0.04175 0.04197 2.20039 D9 0.10817 0.00030 0.00000 0.06230 0.06281 0.17098 D10 -1.86519 0.00348 0.00000 0.18849 0.18841 -1.67678 D11 2.42109 0.00373 0.00000 0.17871 0.17797 2.59906 D12 0.29101 0.00334 0.00000 0.15967 0.15942 0.45043 D13 1.01581 0.00015 0.00000 0.11128 0.11182 1.12763 D14 -0.98109 0.00040 0.00000 0.10150 0.10137 -0.87972 D15 -3.11118 0.00001 0.00000 0.08246 0.08283 -3.02835 D16 2.74573 0.00061 0.00000 0.09895 0.09942 2.84515 D17 0.74883 0.00086 0.00000 0.08917 0.08897 0.83780 D18 -1.38126 0.00047 0.00000 0.07014 0.07043 -1.31083 D19 -3.09953 0.00314 0.00000 0.06764 0.06748 -3.03205 D20 -0.12166 0.00157 0.00000 0.06339 0.06347 -0.05819 D21 -1.75570 0.00144 0.00000 0.06020 0.05987 -1.69583 D22 1.22217 -0.00013 0.00000 0.05595 0.05585 1.27803 D23 0.61677 0.00220 0.00000 -0.00507 -0.00583 0.61094 D24 -2.68854 0.00064 0.00000 -0.00932 -0.00984 -2.69839 D25 1.82803 -0.00486 0.00000 0.05063 0.05068 1.87871 D26 -2.36231 0.00044 0.00000 0.07302 0.07280 -2.28951 D27 -0.37594 0.00187 0.00000 0.09816 0.09786 -0.27808 D28 -0.83072 0.00281 0.00000 0.13448 0.13447 -0.69625 D29 1.23764 0.00267 0.00000 0.16251 0.16267 1.40031 D30 -3.00705 0.00281 0.00000 0.14586 0.14644 -2.86061 D31 2.86198 0.00053 0.00000 0.06383 0.06339 2.92536 D32 -1.35285 0.00038 0.00000 0.09187 0.09159 -1.26126 D33 0.68565 0.00053 0.00000 0.07522 0.07536 0.76100 D34 1.15424 -0.00133 0.00000 0.04502 0.04458 1.19882 D35 -3.06059 -0.00148 0.00000 0.07306 0.07278 -2.98781 D36 -1.02210 -0.00133 0.00000 0.05641 0.05655 -0.96554 D37 0.07978 -0.00160 0.00000 -0.03987 -0.04003 0.03975 D38 3.07941 -0.00174 0.00000 -0.04993 -0.04975 3.02965 D39 -2.89687 -0.00032 0.00000 -0.03677 -0.03718 -2.93406 D40 0.10276 -0.00046 0.00000 -0.04683 -0.04691 0.05585 D41 -1.99438 -0.00128 0.00000 0.02900 0.02978 -1.96460 D42 1.81987 -0.00091 0.00000 -0.03464 -0.03413 1.78575 D43 0.24189 -0.00127 0.00000 -0.14117 -0.14076 0.10113 D44 -2.45446 -0.00010 0.00000 -0.10624 -0.10608 -2.56054 D45 2.76840 -0.00119 0.00000 -0.07649 -0.07627 2.69213 D46 0.07204 -0.00002 0.00000 -0.04156 -0.04158 0.03046 D47 -0.50486 -0.00211 0.00000 0.04695 0.04763 -0.45723 D48 2.61443 -0.00299 0.00000 0.04907 0.05012 2.66455 D49 -3.10630 0.00035 0.00000 0.00445 0.00417 -3.10213 D50 0.01300 -0.00052 0.00000 0.00658 0.00666 0.01966 D51 1.88142 0.00225 0.00000 0.03950 0.03873 1.92015 D52 -1.75160 0.00022 0.00000 -0.00142 -0.00216 -1.75375 D53 2.91844 0.00212 0.00000 0.10875 0.10860 3.02703 D54 -0.13491 0.00065 0.00000 0.06388 0.06379 -0.07112 D55 0.17681 0.00330 0.00000 0.14457 0.14449 0.32130 D56 -2.87654 0.00183 0.00000 0.09969 0.09968 -2.77686 D57 -0.09650 0.00081 0.00000 0.03226 0.03248 -0.06402 D58 3.02719 0.00013 0.00000 0.03411 0.03462 3.06181 D59 0.14186 -0.00080 0.00000 -0.05856 -0.05873 0.08313 D60 -2.93058 -0.00193 0.00000 -0.09338 -0.09368 -3.02426 D61 0.35276 0.00075 0.00000 -0.18673 -0.18691 0.16584 D62 -1.67144 -0.00091 0.00000 -0.23129 -0.23102 -1.90246 D63 2.54270 -0.00066 0.00000 -0.20318 -0.20367 2.33903 D64 2.49980 0.00001 0.00000 -0.21825 -0.21865 2.28114 D65 0.47561 -0.00165 0.00000 -0.26281 -0.26276 0.21284 D66 -1.59344 -0.00140 0.00000 -0.23470 -0.23542 -1.82886 D67 -1.79061 0.00053 0.00000 -0.19930 -0.19907 -1.98967 D68 2.46839 -0.00112 0.00000 -0.24386 -0.24317 2.22521 D69 0.39934 -0.00088 0.00000 -0.21574 -0.21583 0.18351 Item Value Threshold Converged? Maximum Force 0.035333 0.000015 NO RMS Force 0.004102 0.000010 NO Maximum Displacement 0.394478 0.000060 NO RMS Displacement 0.091868 0.000040 NO Predicted change in Energy=-6.829416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129743 5.775573 -2.091138 2 6 0 -4.426104 3.515458 -1.363952 3 6 0 -5.172509 4.534716 -1.954427 4 6 0 -4.512398 5.710095 -2.307323 5 1 0 -2.535545 6.581200 -2.551044 6 1 0 -4.895743 2.536427 -1.168601 7 1 0 -6.207868 4.355343 -2.276893 8 1 0 -5.030915 6.500070 -2.868709 9 6 0 -3.403702 3.043158 -3.156572 10 1 0 -4.319050 2.599898 -3.558990 11 6 0 -2.755673 4.214814 -3.609433 12 1 0 -3.105272 4.911691 -4.370569 13 6 0 -2.334880 2.137823 -2.640093 14 6 0 -1.297962 4.013312 -3.412554 15 8 0 -0.293317 4.638592 -3.712032 16 8 0 -2.321015 1.009710 -2.174172 17 8 0 -1.085878 2.777510 -2.763591 18 6 0 -2.505057 5.080113 -0.932790 19 1 0 -2.388815 5.822087 -0.094233 20 1 0 -1.461024 4.753646 -1.192825 21 6 0 -3.305183 3.881243 -0.445649 22 1 0 -3.771959 4.123545 0.549758 23 1 0 -2.621921 3.006077 -0.279172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.705082 0.000000 3 C 2.394015 1.394514 0.000000 4 C 1.400984 2.390361 1.393484 0.000000 5 H 1.101644 3.792383 3.390815 2.173976 0.000000 6 H 3.802880 1.103280 2.165013 3.393495 4.882814 7 H 3.395057 2.171072 1.099149 2.170461 4.302971 8 H 2.178065 3.396763 2.172229 1.099125 2.516817 9 C 2.945555 2.117041 2.607409 3.010479 3.692980 10 H 3.695126 2.380736 2.654531 3.358181 4.477456 11 C 2.209325 2.884722 2.946605 2.649044 2.601619 12 H 2.437764 3.568446 3.202081 2.621914 2.534269 13 C 3.763826 2.810628 3.777218 4.196837 4.448797 14 C 2.864808 3.772254 4.172543 3.799105 2.977895 15 O 3.459095 4.884141 5.187146 4.574054 3.185782 16 O 4.834706 3.371443 4.539270 5.187823 5.588341 17 O 3.690252 3.696034 4.521402 4.533131 4.076122 18 C 1.488512 2.514849 2.908006 2.513092 2.207473 19 H 2.130439 3.329154 3.587004 3.069188 2.575598 20 H 2.153120 3.217777 3.795140 3.386411 2.517798 21 C 2.515332 1.494504 2.488040 2.875395 3.509244 22 H 3.180561 2.111861 2.898542 3.350866 4.145330 23 H 3.348315 2.165939 3.413022 3.872856 4.236787 6 7 8 9 10 6 H 0.000000 7 H 2.501687 0.000000 8 H 4.314986 2.517006 0.000000 9 C 2.536729 3.218542 3.831571 0.000000 10 H 2.459790 2.879755 4.024249 1.093747 0.000000 11 C 3.654387 3.703115 3.308745 1.413437 2.248255 12 H 4.370385 3.784059 2.913183 2.248169 2.734283 13 C 2.980301 4.477650 5.133232 1.492904 2.234909 14 C 4.490050 5.051128 4.518260 2.332566 3.338586 15 O 5.663079 6.092763 5.159567 3.539553 4.515110 16 O 3.157731 5.129467 6.161980 2.504442 2.904921 17 O 4.137293 5.381563 5.425111 2.365864 3.334308 18 C 3.498761 4.005336 3.484827 3.146738 4.042149 19 H 4.270190 4.636865 3.890768 4.257977 5.110074 20 H 4.088269 4.885322 4.313086 3.249010 4.290184 21 C 2.204784 3.464651 3.963285 2.839225 3.516058 22 H 2.595109 3.738628 4.349571 3.878110 4.416177 23 H 2.486347 4.320929 4.971614 2.981944 3.715163 11 12 13 14 15 11 C 0.000000 12 H 1.089580 0.000000 13 C 2.330360 3.358927 0.000000 14 C 1.484683 2.234110 2.278015 0.000000 15 O 2.500662 2.900921 3.401599 1.220644 0.000000 16 O 3.538586 4.545841 1.220620 3.406149 4.432308 17 O 2.359980 3.348889 1.408708 1.411857 2.234125 18 C 2.824175 3.493844 3.406012 2.957088 3.579235 19 H 3.882594 4.430483 4.478628 3.933558 4.345140 20 H 2.794002 3.581422 3.114601 2.345609 2.779061 21 C 3.228429 4.062854 2.965904 3.584536 4.507124 22 H 4.282527 5.027451 4.022864 4.672551 5.525312 23 H 3.545359 4.539220 2.531838 3.547601 4.457805 16 17 18 19 20 16 O 0.000000 17 O 2.235642 0.000000 18 C 4.259470 3.266173 0.000000 19 H 5.243063 4.253536 1.125706 0.000000 20 H 3.964805 2.552089 1.124368 1.791442 0.000000 21 C 3.493148 3.393582 1.521445 2.174879 2.172620 22 H 4.384176 4.472709 2.172099 2.283169 2.962101 23 H 2.768944 2.929848 2.177728 2.831687 2.288327 21 22 23 21 C 0.000000 22 H 1.125800 0.000000 23 H 1.122710 1.805117 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346010 1.384447 0.238793 2 6 0 -1.407337 -1.311494 0.025226 3 6 0 -2.309009 -0.575309 -0.742686 4 6 0 -2.296995 0.812377 -0.616262 5 1 0 -1.150599 2.468022 0.202753 6 1 0 -1.320319 -2.400628 -0.127881 7 1 0 -2.894551 -1.060367 -1.536402 8 1 0 -2.912512 1.442793 -1.273370 9 6 0 0.271643 -0.681349 -1.099855 10 1 0 -0.053276 -1.311170 -1.932943 11 6 0 0.312184 0.731120 -1.066838 12 1 0 -0.052539 1.421067 -1.827190 13 6 0 1.387468 -1.159891 -0.231124 14 6 0 1.469115 1.116633 -0.219976 15 8 0 2.018058 2.169913 0.061515 16 8 0 1.828148 -2.258321 0.067485 17 8 0 2.053572 -0.048687 0.322038 18 6 0 -0.912956 0.681392 1.477278 19 1 0 -1.517002 1.078508 2.340205 20 1 0 0.155879 0.936710 1.715203 21 6 0 -1.068338 -0.830065 1.398851 22 1 0 -1.912460 -1.153824 2.069718 23 1 0 -0.139438 -1.331522 1.781165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2223990 0.8730092 0.6716013 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1577621739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999294 0.026910 -0.001906 -0.026153 Ang= 4.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.490355606676E-01 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004584525 -0.003566340 -0.004270607 2 6 0.002755670 -0.004930831 0.004486190 3 6 -0.002827907 0.004324797 -0.001266428 4 6 0.007028689 0.000929607 0.001726537 5 1 -0.000030763 0.000367295 0.000523579 6 1 0.001148191 -0.000867028 -0.001273453 7 1 -0.000665680 0.000581430 0.000513816 8 1 0.000468052 -0.000510588 -0.000900920 9 6 0.000890465 -0.000129719 0.003084220 10 1 -0.000187443 0.001678776 -0.001791553 11 6 -0.000035357 0.001966901 0.002683863 12 1 -0.001915028 -0.000608647 -0.001737991 13 6 0.000690448 0.000440555 0.000416779 14 6 0.000634977 -0.001612722 -0.001000197 15 8 -0.000199965 0.000957409 0.001791870 16 8 0.000132326 0.000920962 0.000637551 17 8 -0.000914760 -0.001064508 -0.001555112 18 6 0.000134170 -0.000095205 0.000558692 19 1 -0.001567779 0.000298232 -0.000197041 20 1 0.000704585 0.000749075 0.000155664 21 6 -0.002020401 0.000734111 -0.002085042 22 1 0.000784837 -0.000101850 0.000686740 23 1 -0.000422801 -0.000461711 -0.001187158 ------------------------------------------------------------------- Cartesian Forces: Max 0.007028689 RMS 0.001930180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006417839 RMS 0.001041079 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 17 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.18331 0.00156 0.00645 0.00919 0.01029 Eigenvalues --- 0.01166 0.01231 0.01340 0.01534 0.01643 Eigenvalues --- 0.01713 0.02383 0.02511 0.02708 0.02912 Eigenvalues --- 0.03832 0.03920 0.04441 0.04560 0.04806 Eigenvalues --- 0.05033 0.05485 0.06198 0.06352 0.06858 Eigenvalues --- 0.07901 0.08747 0.08806 0.09080 0.09149 Eigenvalues --- 0.09635 0.10069 0.11300 0.11497 0.14667 Eigenvalues --- 0.16317 0.17385 0.19196 0.19986 0.23807 Eigenvalues --- 0.26656 0.31256 0.32821 0.33921 0.34118 Eigenvalues --- 0.35206 0.35661 0.35957 0.37241 0.37828 Eigenvalues --- 0.38434 0.39617 0.39989 0.40869 0.42370 Eigenvalues --- 0.44921 0.45617 0.48224 0.52954 0.55841 Eigenvalues --- 0.66090 0.95597 0.97936 Eigenvectors required to have negative eigenvalues: R7 A22 R3 A26 R5 1 0.33098 0.30603 0.29953 0.29303 -0.25763 R13 D51 D41 R1 D45 1 -0.24536 -0.23405 0.22985 -0.19897 0.18110 RFO step: Lambda0=6.649179084D-05 Lambda=-2.17413879D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03924503 RMS(Int)= 0.00097443 Iteration 2 RMS(Cart)= 0.00109753 RMS(Int)= 0.00028611 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00028611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64748 -0.00642 0.00000 -0.01828 -0.01829 2.62919 R2 2.08181 0.00003 0.00000 0.00140 0.00140 2.08320 R3 4.60671 -0.00171 0.00000 -0.00002 -0.00024 4.60647 R4 2.81288 -0.00047 0.00000 0.00178 0.00147 2.81435 R5 2.63525 0.00468 0.00000 0.00371 0.00404 2.63929 R6 2.08490 0.00006 0.00000 -0.00220 -0.00220 2.08270 R7 4.49894 -0.00161 0.00000 0.05081 0.05102 4.54996 R8 2.82420 -0.00259 0.00000 -0.00949 -0.00936 2.81484 R9 2.63330 -0.00003 0.00000 0.00685 0.00719 2.64049 R10 2.07709 0.00038 0.00000 0.00050 0.00050 2.07759 R11 2.07705 -0.00013 0.00000 0.00126 0.00126 2.07831 R12 2.06688 0.00107 0.00000 -0.00466 -0.00481 2.06207 R13 2.67101 -0.00039 0.00000 -0.00725 -0.00734 2.66367 R14 2.82118 -0.00017 0.00000 -0.00785 -0.00781 2.81337 R15 2.05901 0.00171 0.00000 0.00415 0.00416 2.06316 R16 2.80565 0.00048 0.00000 0.00484 0.00482 2.81047 R17 2.30664 -0.00061 0.00000 -0.00032 -0.00032 2.30632 R18 2.66207 -0.00115 0.00000 0.00169 0.00169 2.66376 R19 2.30668 -0.00011 0.00000 -0.00017 -0.00017 2.30651 R20 2.66802 -0.00028 0.00000 -0.00482 -0.00486 2.66316 R21 2.12728 -0.00011 0.00000 0.00068 0.00068 2.12796 R22 2.12475 0.00040 0.00000 0.00061 0.00061 2.12536 R23 2.87511 0.00007 0.00000 0.00313 0.00290 2.87802 R24 2.12745 0.00026 0.00000 0.00193 0.00193 2.12938 R25 2.12161 -0.00007 0.00000 0.00088 0.00088 2.12249 A1 2.09679 -0.00061 0.00000 0.00448 0.00444 2.10124 A2 1.41927 0.00049 0.00000 0.01493 0.01489 1.43416 A3 2.10880 0.00047 0.00000 -0.01129 -0.01209 2.09672 A4 1.43375 0.00013 0.00000 -0.00152 -0.00146 1.43229 A5 2.02660 -0.00008 0.00000 -0.00661 -0.00670 2.01990 A6 2.16261 -0.00025 0.00000 0.02766 0.02797 2.19058 A7 2.08947 0.00099 0.00000 0.01904 0.01808 2.10755 A8 1.48545 0.00048 0.00000 -0.02565 -0.02562 1.45982 A9 2.07457 -0.00099 0.00000 0.00659 0.00513 2.07970 A10 1.41125 0.00000 0.00000 -0.00871 -0.00829 1.40297 A11 2.01270 0.00035 0.00000 0.01170 0.01076 2.02346 A12 2.24840 -0.00072 0.00000 -0.03356 -0.03374 2.21465 A13 2.06030 -0.00128 0.00000 -0.00251 -0.00224 2.05805 A14 2.10497 0.00102 0.00000 0.00482 0.00469 2.10966 A15 2.10549 0.00017 0.00000 -0.00270 -0.00283 2.10266 A16 2.05766 0.00140 0.00000 0.00704 0.00690 2.06457 A17 2.10692 -0.00091 0.00000 -0.00113 -0.00116 2.10576 A18 2.10843 -0.00050 0.00000 -0.00876 -0.00877 2.09966 A19 2.21650 -0.00200 0.00000 -0.02205 -0.02280 2.19370 A20 2.07223 0.00150 0.00000 0.03262 0.03311 2.10533 A21 1.86011 0.00032 0.00000 0.00598 0.00583 1.86594 A22 1.09567 -0.00220 0.00000 0.01563 0.01535 1.11102 A23 2.22293 -0.00071 0.00000 -0.02690 -0.02678 2.19616 A24 1.87042 -0.00052 0.00000 -0.00154 -0.00166 1.86876 A25 2.08802 0.00109 0.00000 0.01760 0.01729 2.10530 A26 1.13370 -0.00281 0.00000 -0.03654 -0.03685 1.09684 A27 2.34711 0.00028 0.00000 0.00625 0.00631 2.35342 A28 1.90611 0.00002 0.00000 -0.00271 -0.00291 1.90320 A29 2.02982 -0.00030 0.00000 -0.00332 -0.00326 2.02656 A30 2.35468 -0.00003 0.00000 -0.00052 -0.00055 2.35413 A31 1.90417 0.00001 0.00000 -0.00099 -0.00142 1.90276 A32 2.02363 0.00004 0.00000 0.00267 0.00265 2.02628 A33 1.88029 0.00020 0.00000 0.00357 0.00320 1.88349 A34 1.89133 -0.00019 0.00000 -0.01134 -0.01117 1.88016 A35 1.92343 -0.00047 0.00000 -0.00118 -0.00089 1.92254 A36 1.97863 0.00014 0.00000 0.00289 0.00199 1.98062 A37 1.84188 0.00023 0.00000 0.00504 0.00491 1.84679 A38 1.91258 -0.00002 0.00000 -0.00529 -0.00502 1.90756 A39 1.91089 0.00030 0.00000 0.00975 0.00997 1.92086 A40 1.97204 0.00009 0.00000 0.00788 0.00748 1.97952 A41 1.85979 0.00041 0.00000 0.00359 0.00378 1.86357 A42 1.93561 -0.00061 0.00000 -0.00716 -0.00711 1.92851 A43 1.90874 -0.00020 0.00000 -0.00773 -0.00765 1.90109 A44 1.91949 0.00024 0.00000 0.00305 0.00320 1.92269 A45 1.86397 0.00008 0.00000 -0.00017 -0.00023 1.86374 D1 2.90570 0.00071 0.00000 0.03484 0.03492 2.94062 D2 -0.08434 0.00083 0.00000 0.05661 0.05668 -0.02766 D3 1.58598 0.00006 0.00000 0.02850 0.02848 1.61446 D4 -1.40406 0.00018 0.00000 0.05026 0.05024 -1.35381 D5 -0.58653 -0.00005 0.00000 -0.01101 -0.01098 -0.59750 D6 2.70662 0.00006 0.00000 0.01075 0.01079 2.71741 D7 -1.94895 -0.00128 0.00000 -0.00682 -0.00663 -1.95559 D8 2.20039 -0.00048 0.00000 -0.00803 -0.00784 2.19256 D9 0.17098 -0.00043 0.00000 -0.00387 -0.00375 0.16723 D10 -1.67678 0.00099 0.00000 0.07718 0.07705 -1.59973 D11 2.59906 0.00107 0.00000 0.07816 0.07790 2.67696 D12 0.45043 0.00092 0.00000 0.06423 0.06407 0.51450 D13 1.12763 0.00015 0.00000 0.03527 0.03542 1.16305 D14 -0.87972 0.00022 0.00000 0.03625 0.03627 -0.84345 D15 -3.02835 0.00008 0.00000 0.02232 0.02245 -3.00590 D16 2.84515 0.00011 0.00000 0.04472 0.04496 2.89011 D17 0.83780 0.00019 0.00000 0.04570 0.04581 0.88361 D18 -1.31083 0.00004 0.00000 0.03177 0.03198 -1.27885 D19 -3.03205 0.00128 0.00000 0.07843 0.07860 -2.95345 D20 -0.05819 0.00069 0.00000 0.07554 0.07578 0.01759 D21 -1.69583 0.00135 0.00000 0.04837 0.04820 -1.64763 D22 1.27803 0.00077 0.00000 0.04547 0.04538 1.32341 D23 0.61094 0.00042 0.00000 -0.00662 -0.00690 0.60405 D24 -2.69839 -0.00016 0.00000 -0.00952 -0.00972 -2.70810 D25 1.87871 -0.00055 0.00000 0.02670 0.02694 1.90565 D26 -2.28951 0.00035 0.00000 0.05422 0.05407 -2.23544 D27 -0.27808 0.00067 0.00000 0.05557 0.05514 -0.22294 D28 -0.69625 0.00057 0.00000 0.06102 0.06094 -0.63531 D29 1.40031 0.00064 0.00000 0.05849 0.05843 1.45874 D30 -2.86061 0.00065 0.00000 0.05663 0.05663 -2.80398 D31 2.92536 -0.00045 0.00000 -0.02255 -0.02269 2.90267 D32 -1.26126 -0.00037 0.00000 -0.02508 -0.02521 -1.28646 D33 0.76100 -0.00036 0.00000 -0.02694 -0.02701 0.73400 D34 1.19882 -0.00033 0.00000 -0.00028 -0.00011 1.19871 D35 -2.98781 -0.00026 0.00000 -0.00281 -0.00262 -2.99043 D36 -0.96554 -0.00025 0.00000 -0.00466 -0.00442 -0.96997 D37 0.03975 -0.00051 0.00000 -0.01602 -0.01602 0.02373 D38 3.02965 -0.00066 0.00000 -0.03711 -0.03702 2.99263 D39 -2.93406 -0.00001 0.00000 -0.01388 -0.01397 -2.94802 D40 0.05585 -0.00017 0.00000 -0.03497 -0.03496 0.02088 D41 -1.96460 -0.00183 0.00000 0.01049 0.01039 -1.95421 D42 1.78575 -0.00166 0.00000 -0.02746 -0.02753 1.75821 D43 0.10113 -0.00031 0.00000 -0.07600 -0.07568 0.02545 D44 -2.56054 -0.00031 0.00000 -0.05871 -0.05861 -2.61915 D45 2.69213 0.00000 0.00000 -0.03269 -0.03256 2.65957 D46 0.03046 0.00000 0.00000 -0.01540 -0.01550 0.01497 D47 -0.45723 -0.00115 0.00000 -0.00991 -0.00950 -0.46673 D48 2.66455 -0.00119 0.00000 0.00524 0.00599 2.67054 D49 -3.10213 -0.00015 0.00000 -0.02946 -0.02968 -3.13181 D50 0.01966 -0.00019 0.00000 -0.01430 -0.01419 0.00547 D51 1.92015 0.00178 0.00000 0.02571 0.02520 1.94535 D52 -1.75375 0.00132 0.00000 -0.00003 -0.00068 -1.75443 D53 3.02703 0.00102 0.00000 0.07623 0.07608 3.10312 D54 -0.07112 0.00020 0.00000 0.04028 0.04036 -0.03077 D55 0.32130 0.00157 0.00000 0.10593 0.10610 0.42740 D56 -2.77686 0.00075 0.00000 0.06998 0.07038 -2.70648 D57 -0.06402 0.00030 0.00000 0.03921 0.03926 -0.02475 D58 3.06181 0.00027 0.00000 0.05139 0.05162 3.11343 D59 0.08313 -0.00030 0.00000 -0.04893 -0.04902 0.03411 D60 -3.02426 -0.00094 0.00000 -0.07718 -0.07714 -3.10140 D61 0.16584 -0.00017 0.00000 -0.08248 -0.08237 0.08348 D62 -1.90246 -0.00061 0.00000 -0.08675 -0.08665 -1.98910 D63 2.33903 -0.00073 0.00000 -0.08377 -0.08372 2.25531 D64 2.28114 -0.00034 0.00000 -0.09889 -0.09889 2.18225 D65 0.21284 -0.00078 0.00000 -0.10316 -0.10317 0.10967 D66 -1.82886 -0.00089 0.00000 -0.10017 -0.10025 -1.92910 D67 -1.98967 0.00010 0.00000 -0.09033 -0.09022 -2.07990 D68 2.22521 -0.00033 0.00000 -0.09460 -0.09450 2.13071 D69 0.18351 -0.00045 0.00000 -0.09162 -0.09158 0.09193 Item Value Threshold Converged? Maximum Force 0.006418 0.000015 NO RMS Force 0.001041 0.000010 NO Maximum Displacement 0.215847 0.000060 NO RMS Displacement 0.039133 0.000040 NO Predicted change in Energy=-1.280695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.122840 5.750977 -2.123921 2 6 0 -4.437000 3.515597 -1.333702 3 6 0 -5.178592 4.540391 -1.925717 4 6 0 -4.499483 5.696836 -2.317971 5 1 0 -2.525713 6.554436 -2.585593 6 1 0 -4.882258 2.521172 -1.167793 7 1 0 -6.225029 4.380533 -2.222575 8 1 0 -5.012785 6.467424 -2.911485 9 6 0 -3.409351 3.051474 -3.173462 10 1 0 -4.340215 2.651885 -3.579103 11 6 0 -2.754349 4.219039 -3.614598 12 1 0 -3.103127 4.888151 -4.403663 13 6 0 -2.358466 2.138599 -2.645504 14 6 0 -1.299586 4.019057 -3.378935 15 8 0 -0.293517 4.674546 -3.597810 16 8 0 -2.356092 1.019635 -2.158251 17 8 0 -1.101470 2.764654 -2.767951 18 6 0 -2.507696 5.085861 -0.941886 19 1 0 -2.453536 5.844334 -0.111336 20 1 0 -1.443090 4.801872 -1.167496 21 6 0 -3.282665 3.866513 -0.460129 22 1 0 -3.702717 4.081325 0.563168 23 1 0 -2.591955 2.987790 -0.349291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710791 0.000000 3 C 2.393935 1.396654 0.000000 4 C 1.391307 2.393845 1.397289 0.000000 5 H 1.102383 3.801946 3.395524 2.168610 0.000000 6 H 3.800181 1.102117 2.177041 3.399157 4.881668 7 H 3.392850 2.176064 1.099413 2.172386 4.306109 8 H 2.169204 3.396205 2.170873 1.099793 2.509842 9 C 2.910489 2.157820 2.627538 2.986334 3.660212 10 H 3.633722 2.407736 2.646322 3.299629 4.416944 11 C 2.169041 2.920382 2.971960 2.628806 2.562266 12 H 2.437639 3.617704 3.250956 2.637024 2.532843 13 C 3.729021 2.817313 3.773567 4.165607 4.419410 14 C 2.810492 3.778864 4.174964 3.765625 2.925906 15 O 3.366915 4.861872 5.165061 4.513670 3.088894 16 O 4.793191 3.352594 4.518440 5.147411 5.553865 17 O 3.663173 3.707660 4.526094 4.510728 4.052675 18 C 1.489292 2.518226 2.898128 2.496822 2.204271 19 H 2.123013 3.294135 3.523944 3.012789 2.575151 20 H 2.153395 3.262763 3.820634 3.386162 2.500910 21 C 2.518919 1.489551 2.489297 2.877900 3.509345 22 H 3.216278 2.111241 2.929760 3.397893 4.173285 23 H 3.326613 2.156812 3.403877 3.853997 4.210273 6 7 8 9 10 6 H 0.000000 7 H 2.524446 0.000000 8 H 4.316296 2.509830 0.000000 9 C 2.544285 3.255553 3.782638 0.000000 10 H 2.474937 2.894981 3.931464 1.091203 0.000000 11 C 3.660274 3.742917 3.263455 1.409552 2.229844 12 H 4.386200 3.842017 2.892662 2.231714 2.685363 13 C 2.949494 4.489482 5.084770 1.488772 2.249978 14 C 4.468596 5.072260 4.472233 2.330139 3.339859 15 O 5.621259 6.095945 5.094796 3.538765 4.524077 16 O 3.101151 5.125275 6.107683 2.503673 2.935951 17 O 4.112681 5.399940 5.387903 2.360724 3.340682 18 C 3.502457 3.994523 3.473257 3.151451 4.029551 19 H 4.249494 4.563355 3.844325 4.253266 5.077076 20 H 4.126678 4.915044 4.307933 3.309679 4.339542 21 C 2.206678 3.468132 3.970794 2.835933 3.510233 22 H 2.611823 3.769874 4.413951 3.887037 4.428105 23 H 2.476523 4.318351 4.953091 2.940771 3.687944 11 12 13 14 15 11 C 0.000000 12 H 1.091779 0.000000 13 C 2.328969 3.347489 0.000000 14 C 1.487234 2.249034 2.279314 0.000000 15 O 2.502691 2.930688 3.406161 1.220552 0.000000 16 O 3.537759 4.534903 1.220450 3.406288 4.436769 17 O 2.358825 3.345358 1.409602 1.409282 2.233639 18 C 2.820569 3.518172 3.407483 2.921782 3.482198 19 H 3.873618 4.445259 4.490381 3.916687 4.264925 20 H 2.836794 3.638124 3.180479 2.350288 2.691497 21 C 3.217773 4.077676 2.935250 3.532039 4.408284 22 H 4.286268 5.067533 3.984566 4.617260 5.411866 23 H 3.493505 4.506729 2.459316 3.451445 4.322134 16 17 18 19 20 16 O 0.000000 17 O 2.234032 0.000000 18 C 4.246966 3.271083 0.000000 19 H 5.241858 4.286037 1.126068 0.000000 20 H 4.015032 2.613124 1.124694 1.795328 0.000000 21 C 3.441928 3.361212 1.522982 2.172761 2.181582 22 H 4.312014 4.426789 2.168491 2.263539 2.936034 23 H 2.683580 2.849781 2.181781 2.869778 2.297878 21 22 23 21 C 0.000000 22 H 1.126820 0.000000 23 H 1.123174 1.806153 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310508 1.381027 0.194631 2 6 0 -1.415103 -1.325231 0.077959 3 6 0 -2.325584 -0.597631 -0.691628 4 6 0 -2.277825 0.796847 -0.617012 5 1 0 -1.114596 2.464353 0.137437 6 1 0 -1.289273 -2.409632 -0.073386 7 1 0 -2.945843 -1.094416 -1.451360 8 1 0 -2.876505 1.410248 -1.306118 9 6 0 0.266304 -0.685972 -1.113850 10 1 0 -0.099540 -1.299928 -1.938435 11 6 0 0.306570 0.722842 -1.092455 12 1 0 -0.042998 1.384357 -1.887553 13 6 0 1.378695 -1.164201 -0.247637 14 6 0 1.454592 1.113793 -0.231602 15 8 0 1.960382 2.173824 0.100447 16 8 0 1.804493 -2.260156 0.079590 17 8 0 2.060381 -0.050130 0.282578 18 6 0 -0.894192 0.714570 1.459742 19 1 0 -1.544242 1.114279 2.287810 20 1 0 0.157693 1.010721 1.725765 21 6 0 -1.013829 -0.803017 1.414010 22 1 0 -1.808963 -1.129048 2.142837 23 1 0 -0.052494 -1.277404 1.749140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209978 0.8864382 0.6787839 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0730568249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005408 -0.003682 -0.000908 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501590259780E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003815606 -0.000093450 -0.000109231 2 6 -0.000269198 0.000688649 -0.001660217 3 6 0.000965476 0.000222270 0.000479752 4 6 -0.004904893 -0.000958189 -0.000618597 5 1 0.000132436 0.000159485 -0.000031471 6 1 -0.000388630 0.000247148 0.000152866 7 1 0.000065547 0.000144549 0.000372454 8 1 -0.000097767 -0.000070265 -0.000061290 9 6 -0.000058671 -0.001213604 0.001461471 10 1 -0.000759745 -0.000922216 -0.000630799 11 6 0.000630273 0.001727880 0.000158253 12 1 0.000099755 0.000403831 -0.000381937 13 6 -0.000107990 -0.000160694 -0.000317447 14 6 0.000329075 0.000020723 -0.001104225 15 8 0.000097509 0.000241849 0.000208341 16 8 0.000024981 -0.000107825 0.000189331 17 8 0.000207657 -0.000931720 -0.000196905 18 6 0.000525603 -0.000368321 0.001033221 19 1 -0.000766280 -0.000031034 -0.000052352 20 1 -0.000111592 0.000084222 0.000708579 21 6 -0.000230874 0.001511096 0.000398706 22 1 0.000743965 -0.000602531 0.000274614 23 1 0.000057758 0.000008146 -0.000273117 ------------------------------------------------------------------- Cartesian Forces: Max 0.004904893 RMS 0.000954110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004113359 RMS 0.000566341 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 9 10 12 16 18 19 22 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 --- -0.18484 0.00076 0.00584 0.00966 0.01064 Eigenvalues --- 0.01091 0.01169 0.01276 0.01571 0.01693 Eigenvalues --- 0.01827 0.02389 0.02618 0.02750 0.03179 Eigenvalues --- 0.03776 0.03917 0.04445 0.04553 0.04805 Eigenvalues --- 0.05058 0.05424 0.06174 0.06430 0.06903 Eigenvalues --- 0.07923 0.08745 0.08805 0.09061 0.09158 Eigenvalues --- 0.09712 0.10032 0.11299 0.11528 0.14697 Eigenvalues --- 0.16323 0.17474 0.19187 0.20063 0.23871 Eigenvalues --- 0.26633 0.31253 0.33040 0.33918 0.34150 Eigenvalues --- 0.35217 0.35670 0.36004 0.37258 0.37853 Eigenvalues --- 0.38435 0.39639 0.39981 0.40912 0.42428 Eigenvalues --- 0.45172 0.46049 0.49356 0.53124 0.55901 Eigenvalues --- 0.66407 0.95593 0.97951 Eigenvectors required to have negative eigenvalues: A22 R7 A26 R3 R5 1 0.31667 0.30772 0.30053 0.28994 -0.25712 R13 D51 D41 R1 D45 1 -0.24386 -0.23309 0.22776 -0.18839 0.18149 RFO step: Lambda0=3.131607340D-08 Lambda=-1.04428491D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05985997 RMS(Int)= 0.00277889 Iteration 2 RMS(Cart)= 0.00300099 RMS(Int)= 0.00039359 Iteration 3 RMS(Cart)= 0.00000819 RMS(Int)= 0.00039349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62919 0.00411 0.00000 0.02202 0.02215 2.65134 R2 2.08320 0.00020 0.00000 0.00028 0.00028 2.08349 R3 4.60647 0.00040 0.00000 -0.04938 -0.04940 4.55707 R4 2.81435 0.00076 0.00000 0.00650 0.00630 2.82065 R5 2.63929 -0.00063 0.00000 -0.01203 -0.01188 2.62741 R6 2.08270 -0.00004 0.00000 -0.00013 -0.00013 2.08257 R7 4.54996 0.00052 0.00000 0.09113 0.09115 4.64111 R8 2.81484 0.00099 0.00000 -0.00429 -0.00433 2.81051 R9 2.64049 -0.00102 0.00000 -0.00087 -0.00058 2.63992 R10 2.07759 -0.00018 0.00000 0.00000 0.00000 2.07759 R11 2.07831 0.00003 0.00000 -0.00139 -0.00139 2.07691 R12 2.06207 0.00087 0.00000 0.00518 0.00516 2.06724 R13 2.66367 0.00169 0.00000 -0.00189 -0.00174 2.66193 R14 2.81337 0.00009 0.00000 0.00003 0.00003 2.81340 R15 2.06316 0.00024 0.00000 0.00534 0.00538 2.06855 R16 2.81047 0.00039 0.00000 0.00564 0.00572 2.81619 R17 2.30632 0.00017 0.00000 0.00037 0.00037 2.30669 R18 2.66376 0.00022 0.00000 -0.00462 -0.00474 2.65902 R19 2.30651 0.00017 0.00000 -0.00151 -0.00151 2.30500 R20 2.66316 0.00089 0.00000 0.00064 0.00056 2.66372 R21 2.12796 -0.00010 0.00000 -0.00024 -0.00024 2.12772 R22 2.12536 -0.00027 0.00000 -0.00264 -0.00264 2.12273 R23 2.87802 -0.00061 0.00000 -0.00243 -0.00274 2.87528 R24 2.12938 -0.00014 0.00000 -0.00226 -0.00226 2.12713 R25 2.12249 0.00000 0.00000 0.00620 0.00620 2.12869 A1 2.10124 0.00038 0.00000 0.00216 0.00241 2.10365 A2 1.43416 -0.00013 0.00000 0.01636 0.01671 1.45087 A3 2.09672 -0.00060 0.00000 -0.01483 -0.01589 2.08083 A4 1.43229 -0.00016 0.00000 -0.02218 -0.02219 1.41010 A5 2.01990 0.00013 0.00000 0.00310 0.00355 2.02345 A6 2.19058 0.00073 0.00000 0.03162 0.03158 2.22216 A7 2.10755 -0.00029 0.00000 -0.01172 -0.01148 2.09606 A8 1.45982 0.00004 0.00000 0.00001 0.00042 1.46024 A9 2.07970 -0.00008 0.00000 0.01558 0.01479 2.09448 A10 1.40297 -0.00031 0.00000 0.01021 0.01021 1.41317 A11 2.02346 0.00018 0.00000 0.00317 0.00355 2.02701 A12 2.21465 0.00064 0.00000 -0.03403 -0.03394 2.18072 A13 2.05805 0.00057 0.00000 0.00716 0.00658 2.06463 A14 2.10966 -0.00031 0.00000 -0.00222 -0.00198 2.10768 A15 2.10266 -0.00023 0.00000 -0.00271 -0.00248 2.10018 A16 2.06457 -0.00047 0.00000 -0.00916 -0.00972 2.05484 A17 2.10576 0.00037 0.00000 0.00639 0.00665 2.11241 A18 2.09966 0.00012 0.00000 0.00214 0.00244 2.10210 A19 2.19370 0.00068 0.00000 0.01294 0.01326 2.20696 A20 2.10533 -0.00080 0.00000 -0.01987 -0.02024 2.08510 A21 1.86594 0.00004 0.00000 0.00141 0.00144 1.86738 A22 1.11102 0.00097 0.00000 -0.00965 -0.01001 1.10102 A23 2.19616 0.00052 0.00000 -0.00257 -0.00245 2.19370 A24 1.86876 -0.00025 0.00000 -0.00269 -0.00286 1.86589 A25 2.10530 -0.00041 0.00000 -0.01252 -0.01318 2.09212 A26 1.09684 0.00122 0.00000 0.00952 0.00915 1.10600 A27 2.35342 0.00002 0.00000 0.00039 0.00032 2.35374 A28 1.90320 0.00005 0.00000 0.00138 0.00141 1.90461 A29 2.02656 -0.00007 0.00000 -0.00172 -0.00179 2.02477 A30 2.35413 0.00000 0.00000 -0.00138 -0.00156 2.35258 A31 1.90276 -0.00009 0.00000 -0.00009 0.00001 1.90277 A32 2.02628 0.00009 0.00000 0.00132 0.00114 2.02742 A33 1.88349 0.00025 0.00000 -0.00017 -0.00018 1.88331 A34 1.88016 0.00013 0.00000 -0.01305 -0.01257 1.86760 A35 1.92254 0.00025 0.00000 0.00088 0.00161 1.92415 A36 1.98062 -0.00020 0.00000 -0.00234 -0.00468 1.97594 A37 1.84679 0.00004 0.00000 0.02511 0.02485 1.87164 A38 1.90756 -0.00008 0.00000 -0.01442 -0.01405 1.89351 A39 1.92086 -0.00012 0.00000 0.00520 0.00602 1.92687 A40 1.97952 0.00050 0.00000 0.00787 0.00535 1.98487 A41 1.86357 -0.00005 0.00000 0.03285 0.03296 1.89653 A42 1.92851 -0.00002 0.00000 -0.01599 -0.01523 1.91328 A43 1.90109 -0.00005 0.00000 0.01942 0.01923 1.92032 A44 1.92269 -0.00030 0.00000 -0.00967 -0.00891 1.91378 A45 1.86374 -0.00012 0.00000 -0.03526 -0.03526 1.82848 D1 2.94062 0.00017 0.00000 0.00961 0.00964 2.95025 D2 -0.02766 -0.00004 0.00000 0.01350 0.01354 -0.01412 D3 1.61446 0.00055 0.00000 0.02627 0.02612 1.64059 D4 -1.35381 0.00034 0.00000 0.03017 0.03003 -1.32379 D5 -0.59750 -0.00008 0.00000 -0.01750 -0.01723 -0.61473 D6 2.71741 -0.00029 0.00000 -0.01361 -0.01332 2.70408 D7 -1.95559 0.00057 0.00000 0.01980 0.01952 -1.93607 D8 2.19256 0.00010 0.00000 0.01611 0.01585 2.20840 D9 0.16723 -0.00008 0.00000 0.02224 0.02194 0.18917 D10 -1.59973 0.00026 0.00000 0.12986 0.12975 -1.46998 D11 2.67696 0.00001 0.00000 0.10682 0.10643 2.78338 D12 0.51450 0.00012 0.00000 0.10103 0.10072 0.61523 D13 1.16305 0.00009 0.00000 0.10400 0.10410 1.26715 D14 -0.84345 -0.00016 0.00000 0.08096 0.08077 -0.76268 D15 -3.00590 -0.00005 0.00000 0.07517 0.07507 -2.93083 D16 2.89011 0.00041 0.00000 0.09513 0.09541 2.98551 D17 0.88361 0.00016 0.00000 0.07209 0.07208 0.95569 D18 -1.27885 0.00027 0.00000 0.06630 0.06638 -1.21247 D19 -2.95345 -0.00017 0.00000 0.01356 0.01356 -2.93990 D20 0.01759 -0.00002 0.00000 0.02800 0.02802 0.04560 D21 -1.64763 -0.00043 0.00000 0.02903 0.02907 -1.61856 D22 1.32341 -0.00028 0.00000 0.04346 0.04353 1.36694 D23 0.60405 0.00032 0.00000 -0.00652 -0.00654 0.59750 D24 -2.70810 0.00047 0.00000 0.00792 0.00792 -2.70019 D25 1.90565 0.00041 0.00000 0.01377 0.01375 1.91940 D26 -2.23544 0.00017 0.00000 -0.00091 -0.00072 -2.23616 D27 -0.22294 0.00028 0.00000 0.00505 0.00555 -0.21739 D28 -0.63531 -0.00037 0.00000 0.08973 0.08993 -0.54538 D29 1.45874 -0.00016 0.00000 0.14070 0.14101 1.59975 D30 -2.80398 -0.00033 0.00000 0.10908 0.10942 -2.69456 D31 2.90267 0.00021 0.00000 0.07427 0.07425 2.97693 D32 -1.28646 0.00041 0.00000 0.12524 0.12533 -1.16113 D33 0.73400 0.00024 0.00000 0.09362 0.09374 0.82774 D34 1.19871 0.00010 0.00000 0.07766 0.07744 1.27615 D35 -2.99043 0.00031 0.00000 0.12863 0.12852 -2.86191 D36 -0.96997 0.00014 0.00000 0.09701 0.09693 -0.87304 D37 0.02373 -0.00024 0.00000 -0.02766 -0.02758 -0.00385 D38 2.99263 0.00000 0.00000 -0.03109 -0.03102 2.96162 D39 -2.94802 -0.00038 0.00000 -0.04208 -0.04202 -2.99004 D40 0.02088 -0.00014 0.00000 -0.04551 -0.04546 -0.02458 D41 -1.95421 0.00113 0.00000 0.01051 0.01052 -1.94369 D42 1.75821 0.00133 0.00000 0.02302 0.02301 1.78122 D43 0.02545 0.00014 0.00000 -0.01522 -0.01524 0.01021 D44 -2.61915 0.00057 0.00000 0.02462 0.02478 -2.59437 D45 2.65957 -0.00030 0.00000 -0.03283 -0.03302 2.62655 D46 0.01497 0.00013 0.00000 0.00701 0.00699 0.02196 D47 -0.46673 -0.00001 0.00000 -0.02858 -0.02839 -0.49512 D48 2.67054 -0.00015 0.00000 -0.01077 -0.01052 2.66003 D49 -3.13181 -0.00009 0.00000 -0.02310 -0.02321 3.12816 D50 0.00547 -0.00023 0.00000 -0.00529 -0.00534 0.00012 D51 1.94535 -0.00115 0.00000 0.01261 0.01248 1.95783 D52 -1.75443 -0.00154 0.00000 -0.02915 -0.02908 -1.78350 D53 3.10312 0.00010 0.00000 -0.03246 -0.03232 3.07080 D54 -0.03077 0.00003 0.00000 -0.00655 -0.00649 -0.03726 D55 0.42740 0.00019 0.00000 0.00168 0.00147 0.42887 D56 -2.70648 0.00012 0.00000 0.02759 0.02730 -2.67918 D57 -0.02475 0.00025 0.00000 0.00114 0.00121 -0.02354 D58 3.11343 0.00013 0.00000 0.01521 0.01531 3.12874 D59 0.03411 -0.00016 0.00000 0.00324 0.00316 0.03727 D60 -3.10140 -0.00022 0.00000 0.02369 0.02359 -3.07781 D61 0.08348 -0.00026 0.00000 -0.13015 -0.13012 -0.04665 D62 -1.98910 -0.00048 0.00000 -0.18967 -0.18958 -2.17868 D63 2.25531 -0.00014 0.00000 -0.15292 -0.15304 2.10227 D64 2.18225 -0.00029 0.00000 -0.15851 -0.15863 2.02362 D65 0.10967 -0.00051 0.00000 -0.21803 -0.21809 -0.10842 D66 -1.92910 -0.00017 0.00000 -0.18128 -0.18155 -2.11065 D67 -2.07990 -0.00035 0.00000 -0.13359 -0.13342 -2.21332 D68 2.13071 -0.00057 0.00000 -0.19311 -0.19288 1.93783 D69 0.09193 -0.00023 0.00000 -0.15636 -0.15634 -0.06440 Item Value Threshold Converged? Maximum Force 0.004113 0.000015 NO RMS Force 0.000566 0.000010 NO Maximum Displacement 0.308908 0.000060 NO RMS Displacement 0.059967 0.000040 NO Predicted change in Energy=-7.741552D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123329 5.758241 -2.137687 2 6 0 -4.440009 3.538524 -1.314316 3 6 0 -5.182757 4.554474 -1.905320 4 6 0 -4.511258 5.701652 -2.335015 5 1 0 -2.521779 6.550179 -2.613661 6 1 0 -4.896429 2.551013 -1.138211 7 1 0 -6.240257 4.400613 -2.163644 8 1 0 -5.026469 6.449431 -2.954134 9 6 0 -3.408291 3.048649 -3.182898 10 1 0 -4.337693 2.652901 -3.602763 11 6 0 -2.735062 4.216047 -3.593011 12 1 0 -3.059786 4.894493 -4.388293 13 6 0 -2.374186 2.105688 -2.675013 14 6 0 -1.281150 3.980214 -3.366290 15 8 0 -0.262372 4.610825 -3.594802 16 8 0 -2.393347 0.982511 -2.197428 17 8 0 -1.107402 2.708471 -2.783715 18 6 0 -2.535460 5.138549 -0.913627 19 1 0 -2.617003 5.899444 -0.087713 20 1 0 -1.442328 4.931998 -1.069191 21 6 0 -3.257497 3.872604 -0.476466 22 1 0 -3.590479 3.969033 0.594449 23 1 0 -2.537191 3.006545 -0.476254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709009 0.000000 3 C 2.396725 1.390365 0.000000 4 C 1.403028 2.392911 1.396984 0.000000 5 H 1.102533 3.799732 3.400793 2.180750 0.000000 6 H 3.798572 1.102048 2.164324 3.392229 4.879471 7 H 3.399863 2.169205 1.099414 2.170601 4.318592 8 H 2.183178 3.392096 2.171473 1.099056 2.529732 9 C 2.918143 2.189981 2.654891 2.995641 3.656589 10 H 3.642014 2.455970 2.685410 3.306387 4.411876 11 C 2.155709 2.925463 2.992331 2.635232 2.540234 12 H 2.411499 3.632217 3.284475 2.640876 2.485974 13 C 3.767104 2.858695 3.804872 4.196859 4.447364 14 C 2.839801 3.792635 4.205562 3.802693 2.951327 15 O 3.409520 4.878842 5.202665 4.563990 3.135068 16 O 4.831567 3.391448 4.541482 5.174434 5.584682 17 O 3.712467 3.735558 4.559367 4.554854 4.097328 18 C 1.492625 2.519511 2.886656 2.498240 2.209751 19 H 2.116294 3.225190 3.419903 2.945792 2.610160 20 H 2.156415 3.314807 3.851291 3.407786 2.483769 21 C 2.516601 1.487258 2.492629 2.893360 3.504039 22 H 3.299101 2.133172 3.021082 3.525842 4.253987 23 H 3.267376 2.146175 3.381913 3.823026 4.138367 6 7 8 9 10 6 H 0.000000 7 H 2.505675 0.000000 8 H 4.302574 2.509146 0.000000 9 C 2.577390 3.299503 3.773082 0.000000 10 H 2.529147 2.957248 3.912643 1.093934 0.000000 11 C 3.670135 3.789928 3.262930 1.408633 2.238738 12 H 4.407742 3.912593 2.888336 2.231944 2.697192 13 C 2.986935 4.524896 5.097117 1.488789 2.239536 14 C 4.480758 5.120141 4.504921 2.329415 3.340679 15 O 5.634905 6.150408 5.146605 3.536505 4.521258 16 O 3.138082 5.146191 6.114994 2.504034 2.923295 17 O 4.133909 5.440040 5.420600 2.359906 3.332973 18 C 3.509979 3.979022 3.476665 3.206104 4.081414 19 H 4.184653 4.436661 3.784756 4.281745 5.084919 20 H 4.195791 4.949780 4.324543 3.446704 4.471735 21 C 2.206945 3.467307 3.988500 2.833092 3.525370 22 H 2.591986 3.848982 4.561456 3.892127 4.461740 23 H 2.492328 4.301559 4.918318 2.843678 3.625180 11 12 13 14 15 11 C 0.000000 12 H 1.094627 0.000000 13 C 2.329499 3.344071 0.000000 14 C 1.490262 2.245873 2.277375 0.000000 15 O 2.504007 2.921579 3.403158 1.219753 0.000000 16 O 3.538386 4.532950 1.220648 3.404327 4.433776 17 O 2.361572 3.341432 1.407092 1.409579 2.234030 18 C 2.840766 3.522468 3.510945 2.988409 3.554451 19 H 3.890358 4.438578 4.598442 4.027036 4.416391 20 H 2.924622 3.692426 3.381575 2.491693 2.806093 21 C 3.178639 4.047930 2.955645 3.502657 4.386316 22 H 4.281072 5.095668 3.954846 4.584821 5.388694 23 H 3.349063 4.375100 2.381733 3.298178 4.180174 16 17 18 19 20 16 O 0.000000 17 O 2.230768 0.000000 18 C 4.352125 3.382581 0.000000 19 H 5.355106 4.441805 1.125942 0.000000 20 H 4.216136 2.827691 1.123299 1.810832 0.000000 21 C 3.472910 3.361772 1.521533 2.160890 2.183684 22 H 4.259932 4.377977 2.180626 2.267045 2.882630 23 H 2.660798 2.730846 2.176405 2.919966 2.292961 21 22 23 21 C 0.000000 22 H 1.125627 0.000000 23 H 1.126455 1.783874 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353995 1.367059 0.146918 2 6 0 -1.408086 -1.341173 0.111158 3 6 0 -2.325885 -0.661112 -0.681481 4 6 0 -2.303264 0.735649 -0.670820 5 1 0 -1.171454 2.450827 0.059137 6 1 0 -1.267971 -2.427149 -0.013478 7 1 0 -2.950169 -1.200753 -1.407957 8 1 0 -2.890743 1.307683 -1.402646 9 6 0 0.295326 -0.690994 -1.101967 10 1 0 -0.041816 -1.321899 -1.929607 11 6 0 0.301227 0.717303 -1.071745 12 1 0 -0.042359 1.374773 -1.876662 13 6 0 1.422029 -1.149352 -0.243515 14 6 0 1.452015 1.127687 -0.218428 15 8 0 1.952988 2.195204 0.093391 16 8 0 1.862665 -2.237651 0.090295 17 8 0 2.084122 -0.026594 0.286535 18 6 0 -0.993598 0.748321 1.456577 19 1 0 -1.764716 1.086754 2.203964 20 1 0 0.001591 1.133267 1.807596 21 6 0 -0.991288 -0.772790 1.420798 22 1 0 -1.670179 -1.178248 2.221889 23 1 0 0.032737 -1.156517 1.691031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221923 0.8703154 0.6694003 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8374189809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.007529 0.003708 -0.009184 Ang= 1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498205781257E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006015145 -0.000998531 -0.000857140 2 6 0.001183374 -0.003156655 0.000483183 3 6 -0.001583248 0.004665728 -0.002139444 4 6 0.007476303 -0.001563209 0.001167185 5 1 -0.000626483 -0.000048040 0.000411053 6 1 0.000505529 -0.000495198 0.000309002 7 1 -0.000099194 -0.000206083 -0.000653377 8 1 0.000492818 0.000277772 0.000373821 9 6 -0.002046273 -0.002726220 0.001676510 10 1 -0.000161103 0.001927022 0.001395289 11 6 0.000753210 0.002520464 -0.002038459 12 1 0.000211244 -0.000501844 0.000561507 13 6 -0.001823171 0.000040653 0.001959587 14 6 -0.001354920 -0.000403793 -0.000009685 15 8 0.000677347 0.001125772 0.001009862 16 8 -0.000252537 -0.000712423 -0.000491271 17 8 0.002000794 0.001084405 -0.000673046 18 6 -0.003739308 0.001126496 -0.001456004 19 1 0.001545832 0.000568598 -0.000115672 20 1 -0.000453798 -0.000196254 0.000033686 21 6 0.004922157 -0.004617146 0.000149508 22 1 -0.001824517 0.002084454 -0.000966069 23 1 0.000211089 0.000204031 -0.000130025 ------------------------------------------------------------------- Cartesian Forces: Max 0.007476303 RMS 0.001959537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007617236 RMS 0.001109543 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 9 10 12 14 15 18 19 21 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 --- -0.18902 0.00250 0.00418 0.00983 0.00998 Eigenvalues --- 0.01101 0.01191 0.01389 0.01557 0.01706 Eigenvalues --- 0.01811 0.02346 0.02672 0.02713 0.03426 Eigenvalues --- 0.03766 0.03955 0.04447 0.04556 0.04801 Eigenvalues --- 0.05037 0.05482 0.06298 0.06426 0.06970 Eigenvalues --- 0.07941 0.08743 0.08912 0.09097 0.09179 Eigenvalues --- 0.09770 0.10048 0.11296 0.11843 0.14829 Eigenvalues --- 0.16320 0.17594 0.19186 0.20521 0.23900 Eigenvalues --- 0.26642 0.31291 0.33107 0.33939 0.34171 Eigenvalues --- 0.35223 0.35682 0.36016 0.37249 0.37878 Eigenvalues --- 0.38435 0.39641 0.40019 0.41005 0.42447 Eigenvalues --- 0.45241 0.46110 0.50045 0.53141 0.55972 Eigenvalues --- 0.66553 0.95599 0.97961 Eigenvectors required to have negative eigenvalues: R7 A22 A26 R3 R5 1 0.30618 0.30547 0.30349 0.29040 -0.25022 R13 D51 D41 D45 R1 1 -0.24209 -0.24004 0.21681 0.18959 -0.18765 RFO step: Lambda0=8.511072144D-05 Lambda=-1.15078005D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02098560 RMS(Int)= 0.00036502 Iteration 2 RMS(Cart)= 0.00038337 RMS(Int)= 0.00006911 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65134 -0.00762 0.00000 -0.01578 -0.01581 2.63553 R2 2.08349 -0.00055 0.00000 -0.00067 -0.00067 2.08282 R3 4.55707 -0.00157 0.00000 0.01578 0.01578 4.57285 R4 2.82065 -0.00168 0.00000 -0.00518 -0.00519 2.81546 R5 2.62741 0.00385 0.00000 0.00732 0.00730 2.63471 R6 2.08257 0.00028 0.00000 0.00035 0.00035 2.08292 R7 4.64111 -0.00251 0.00000 -0.05298 -0.05297 4.58814 R8 2.81051 0.00001 0.00000 0.00476 0.00480 2.81531 R9 2.63992 -0.00114 0.00000 -0.00063 -0.00069 2.63923 R10 2.07759 0.00028 0.00000 0.00013 0.00013 2.07772 R11 2.07691 -0.00025 0.00000 0.00076 0.00076 2.07768 R12 2.06724 -0.00071 0.00000 -0.00223 -0.00224 2.06500 R13 2.66193 0.00267 0.00000 0.00334 0.00339 2.66533 R14 2.81340 -0.00016 0.00000 -0.00135 -0.00135 2.81206 R15 2.06855 -0.00043 0.00000 -0.00373 -0.00371 2.06483 R16 2.81619 -0.00058 0.00000 -0.00383 -0.00381 2.81237 R17 2.30669 0.00047 0.00000 -0.00015 -0.00015 2.30654 R18 2.65902 0.00237 0.00000 0.00543 0.00540 2.66442 R19 2.30500 0.00096 0.00000 0.00155 0.00155 2.30655 R20 2.66372 0.00015 0.00000 0.00026 0.00023 2.66395 R21 2.12772 0.00019 0.00000 0.00059 0.00059 2.12831 R22 2.12273 -0.00041 0.00000 0.00097 0.00097 2.12370 R23 2.87528 -0.00028 0.00000 0.00102 0.00106 2.87634 R24 2.12713 -0.00020 0.00000 0.00086 0.00086 2.12799 R25 2.12869 -0.00002 0.00000 -0.00460 -0.00460 2.12409 A1 2.10365 -0.00066 0.00000 0.00019 0.00015 2.10380 A2 1.45087 0.00003 0.00000 -0.00256 -0.00255 1.44832 A3 2.08083 0.00088 0.00000 0.00539 0.00533 2.08616 A4 1.41010 0.00015 0.00000 0.00449 0.00450 1.41460 A5 2.02345 -0.00024 0.00000 -0.00066 -0.00065 2.02280 A6 2.22216 -0.00046 0.00000 -0.01408 -0.01410 2.20807 A7 2.09606 0.00098 0.00000 0.00610 0.00607 2.10213 A8 1.46024 -0.00024 0.00000 -0.01437 -0.01432 1.44593 A9 2.09448 -0.00062 0.00000 -0.00377 -0.00370 2.09078 A10 1.41317 0.00005 0.00000 0.00607 0.00609 1.41926 A11 2.02701 -0.00021 0.00000 -0.00469 -0.00475 2.02226 A12 2.18072 0.00025 0.00000 0.01809 0.01805 2.19877 A13 2.06463 -0.00093 0.00000 -0.00223 -0.00229 2.06234 A14 2.10768 0.00050 0.00000 -0.00040 -0.00041 2.10727 A15 2.10018 0.00040 0.00000 0.00092 0.00090 2.10108 A16 2.05484 0.00138 0.00000 0.00646 0.00641 2.06126 A17 2.11241 -0.00119 0.00000 -0.00446 -0.00446 2.10795 A18 2.10210 -0.00014 0.00000 -0.00068 -0.00068 2.10142 A19 2.20696 -0.00151 0.00000 -0.00748 -0.00745 2.19951 A20 2.08510 0.00167 0.00000 0.01532 0.01524 2.10033 A21 1.86738 -0.00017 0.00000 0.00001 -0.00004 1.86734 A22 1.10102 -0.00290 0.00000 0.00768 0.00760 1.10861 A23 2.19370 -0.00062 0.00000 0.00451 0.00450 2.19820 A24 1.86589 0.00016 0.00000 0.00140 0.00123 1.86713 A25 2.09212 0.00076 0.00000 0.00868 0.00842 2.10055 A26 1.10600 -0.00255 0.00000 0.00483 0.00480 1.11080 A27 2.35374 -0.00016 0.00000 -0.00016 -0.00018 2.35355 A28 1.90461 -0.00040 0.00000 -0.00125 -0.00129 1.90332 A29 2.02477 0.00056 0.00000 0.00157 0.00154 2.02631 A30 2.35258 -0.00017 0.00000 0.00076 0.00065 2.35323 A31 1.90277 0.00020 0.00000 0.00077 0.00068 1.90345 A32 2.02742 -0.00002 0.00000 -0.00080 -0.00092 2.02650 A33 1.88331 0.00023 0.00000 0.00014 0.00008 1.88340 A34 1.86760 -0.00075 0.00000 0.00364 0.00357 1.87116 A35 1.92415 0.00000 0.00000 0.00162 0.00165 1.92579 A36 1.97594 0.00117 0.00000 0.00565 0.00554 1.98148 A37 1.87164 -0.00021 0.00000 -0.01512 -0.01510 1.85654 A38 1.89351 0.00058 0.00000 0.01069 0.01063 1.90415 A39 1.92687 -0.00084 0.00000 -0.00714 -0.00709 1.91979 A40 1.98487 -0.00153 0.00000 -0.00333 -0.00355 1.98133 A41 1.89653 -0.00009 0.00000 -0.02157 -0.02182 1.87471 A42 1.91328 0.00068 0.00000 0.01059 0.01064 1.92392 A43 1.92032 -0.00032 0.00000 -0.01446 -0.01480 1.90553 A44 1.91378 0.00082 0.00000 0.00576 0.00579 1.91956 A45 1.82848 0.00062 0.00000 0.02517 0.02532 1.85381 D1 2.95025 0.00033 0.00000 -0.00037 -0.00040 2.94985 D2 -0.01412 -0.00002 0.00000 -0.00867 -0.00866 -0.02278 D3 1.64059 -0.00005 0.00000 -0.00403 -0.00409 1.63649 D4 -1.32379 -0.00040 0.00000 -0.01233 -0.01236 -1.33614 D5 -0.61473 0.00021 0.00000 0.01263 0.01262 -0.60211 D6 2.70408 -0.00014 0.00000 0.00433 0.00436 2.70844 D7 -1.93607 -0.00052 0.00000 0.00947 0.00935 -1.92672 D8 2.20840 0.00022 0.00000 0.00969 0.00962 2.21802 D9 0.18917 0.00050 0.00000 0.00971 0.00964 0.19880 D10 -1.46998 -0.00034 0.00000 -0.04519 -0.04522 -1.51519 D11 2.78338 0.00032 0.00000 -0.03013 -0.03016 2.75323 D12 0.61523 0.00057 0.00000 -0.02616 -0.02620 0.58903 D13 1.26715 -0.00058 0.00000 -0.03266 -0.03267 1.23448 D14 -0.76268 0.00009 0.00000 -0.01760 -0.01761 -0.78029 D15 -2.93083 0.00034 0.00000 -0.01363 -0.01365 -2.94449 D16 2.98551 -0.00085 0.00000 -0.03547 -0.03546 2.95006 D17 0.95569 -0.00019 0.00000 -0.02041 -0.02040 0.93529 D18 -1.21247 0.00006 0.00000 -0.01643 -0.01644 -1.22891 D19 -2.93990 0.00005 0.00000 -0.00808 -0.00803 -2.94792 D20 0.04560 -0.00011 0.00000 -0.02047 -0.02044 0.02516 D21 -1.61856 -0.00029 0.00000 -0.01149 -0.01149 -1.63005 D22 1.36694 -0.00046 0.00000 -0.02388 -0.02391 1.34303 D23 0.59750 -0.00034 0.00000 -0.00023 -0.00015 0.59735 D24 -2.70019 -0.00050 0.00000 -0.01263 -0.01257 -2.71275 D25 1.91940 -0.00083 0.00000 0.01184 0.01188 1.93128 D26 -2.23616 0.00024 0.00000 0.02046 0.02044 -2.21571 D27 -0.21739 0.00006 0.00000 0.02182 0.02199 -0.19540 D28 -0.54538 0.00125 0.00000 -0.01331 -0.01332 -0.55870 D29 1.59975 -0.00028 0.00000 -0.05026 -0.05013 1.54962 D30 -2.69456 0.00076 0.00000 -0.02647 -0.02647 -2.72104 D31 2.97693 0.00061 0.00000 -0.00813 -0.00817 2.96876 D32 -1.16113 -0.00092 0.00000 -0.04508 -0.04498 -1.20611 D33 0.82774 0.00012 0.00000 -0.02129 -0.02132 0.80642 D34 1.27615 0.00056 0.00000 -0.02334 -0.02340 1.25274 D35 -2.86191 -0.00098 0.00000 -0.06029 -0.06021 -2.92212 D36 -0.87304 0.00007 0.00000 -0.03650 -0.03656 -0.90960 D37 -0.00385 -0.00022 0.00000 0.00027 0.00028 -0.00357 D38 2.96162 0.00001 0.00000 0.00811 0.00810 2.96972 D39 -2.99004 -0.00006 0.00000 0.01273 0.01277 -2.97727 D40 -0.02458 0.00017 0.00000 0.02057 0.02059 -0.00398 D41 -1.94369 -0.00186 0.00000 0.00019 0.00016 -1.94353 D42 1.78122 -0.00184 0.00000 -0.01747 -0.01751 1.76371 D43 0.01021 -0.00023 0.00000 -0.01309 -0.01306 -0.00284 D44 -2.59437 -0.00106 0.00000 -0.04283 -0.04273 -2.63710 D45 2.62655 0.00034 0.00000 0.00744 0.00735 2.63390 D46 0.02196 -0.00050 0.00000 -0.02230 -0.02232 -0.00036 D47 -0.49512 0.00015 0.00000 0.03639 0.03648 -0.45864 D48 2.66003 -0.00020 0.00000 0.02097 0.02109 2.68112 D49 3.12816 0.00072 0.00000 0.02528 0.02521 -3.12981 D50 0.00012 0.00037 0.00000 0.00986 0.00983 0.00995 D51 1.95783 0.00166 0.00000 -0.01116 -0.01118 1.94665 D52 -1.78350 0.00235 0.00000 0.01988 0.01993 -1.76357 D53 3.07080 0.00099 0.00000 0.05689 0.05693 3.12773 D54 -0.03726 0.00047 0.00000 0.02788 0.02791 -0.00935 D55 0.42887 0.00071 0.00000 0.03057 0.03052 0.45940 D56 -2.67918 0.00019 0.00000 0.00156 0.00150 -2.67768 D57 -0.02354 -0.00006 0.00000 0.00773 0.00774 -0.01580 D58 3.12874 -0.00034 0.00000 -0.00442 -0.00439 3.12435 D59 0.03727 -0.00024 0.00000 -0.02166 -0.02169 0.01558 D60 -3.07781 -0.00064 0.00000 -0.04462 -0.04464 -3.12245 D61 -0.04665 -0.00024 0.00000 0.02641 0.02642 -0.02023 D62 -2.17868 0.00120 0.00000 0.06765 0.06758 -2.11111 D63 2.10227 0.00017 0.00000 0.04222 0.04222 2.14448 D64 2.02362 -0.00007 0.00000 0.04161 0.04167 2.06528 D65 -0.10842 0.00137 0.00000 0.08285 0.08282 -0.02560 D66 -2.11065 0.00034 0.00000 0.05742 0.05746 -2.05319 D67 -2.21332 -0.00046 0.00000 0.02560 0.02563 -2.18768 D68 1.93783 0.00099 0.00000 0.06684 0.06679 2.00462 D69 -0.06440 -0.00004 0.00000 0.04141 0.04143 -0.02297 Item Value Threshold Converged? Maximum Force 0.007617 0.000015 NO RMS Force 0.001110 0.000010 NO Maximum Displacement 0.120115 0.000060 NO RMS Displacement 0.020965 0.000040 NO Predicted change in Energy=-5.719160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.128102 5.762259 -2.136869 2 6 0 -4.427491 3.526899 -1.319792 3 6 0 -5.176245 4.543859 -1.910584 4 6 0 -4.507148 5.694464 -2.333631 5 1 0 -2.533397 6.560345 -2.610351 6 1 0 -4.875831 2.536411 -1.138569 7 1 0 -6.229130 4.381221 -2.182325 8 1 0 -5.025784 6.446503 -2.945401 9 6 0 -3.417624 3.049511 -3.183977 10 1 0 -4.358857 2.672366 -3.591344 11 6 0 -2.739316 4.212885 -3.603228 12 1 0 -3.062266 4.893690 -4.394506 13 6 0 -2.386797 2.104809 -2.674756 14 6 0 -1.290189 3.985408 -3.351913 15 8 0 -0.273209 4.636092 -3.531240 16 8 0 -2.407791 0.975941 -2.211071 17 8 0 -1.117038 2.708632 -2.779967 18 6 0 -2.527176 5.133432 -0.927241 19 1 0 -2.569291 5.895983 -0.099477 20 1 0 -1.438725 4.914136 -1.100844 21 6 0 -3.247397 3.870109 -0.477726 22 1 0 -3.615393 4.009607 0.577348 23 1 0 -2.527337 3.007540 -0.447538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711616 0.000000 3 C 2.393866 1.394229 0.000000 4 C 1.394661 2.394275 1.396621 0.000000 5 H 1.102180 3.801964 3.397136 2.173020 0.000000 6 H 3.802269 1.102232 2.171659 3.396674 4.883152 7 H 3.394953 2.172494 1.099482 2.170880 4.311638 8 H 2.173272 3.394797 2.171069 1.099458 2.517381 9 C 2.922200 2.173227 2.635783 2.984280 3.665631 10 H 3.630109 2.427938 2.644913 3.276722 4.405795 11 C 2.168392 2.921403 2.985500 2.632904 2.557103 12 H 2.419849 3.631228 3.280420 2.641236 2.498129 13 C 3.770383 2.832436 3.783377 4.183046 4.458412 14 C 2.830451 3.765954 4.182191 3.782406 2.953943 15 O 3.370895 4.835170 5.164765 4.525556 3.107931 16 O 4.840784 3.373566 4.525999 5.165925 5.600068 17 O 3.712491 3.709551 4.538837 4.539521 4.107376 18 C 1.489877 2.519175 2.886542 2.492584 2.206576 19 H 2.116865 3.248790 3.450298 2.964345 2.597528 20 H 2.155610 3.302286 3.842114 3.397631 2.487353 21 C 2.519369 1.489796 2.495491 2.891302 3.506459 22 H 3.267447 2.119352 2.985212 3.479622 4.223553 23 H 3.286827 2.154332 3.393743 3.833609 4.159354 6 7 8 9 10 6 H 0.000000 7 H 2.514790 0.000000 8 H 4.309982 2.509127 0.000000 9 C 2.563851 3.268229 3.765986 0.000000 10 H 2.510349 2.898869 3.886662 1.092752 0.000000 11 C 3.667398 3.771751 3.263391 1.410429 2.235230 12 H 4.409864 3.896844 2.892496 2.234424 2.694531 13 C 2.956592 4.493112 5.088006 1.488076 2.247504 14 C 4.455930 5.090946 4.491871 2.330254 3.346360 15 O 5.596218 6.112080 5.119352 3.539092 4.533470 16 O 3.110715 5.118533 6.109024 2.503198 2.930814 17 O 4.105163 5.411858 5.410854 2.360533 3.342010 18 C 3.507898 3.980642 3.469894 3.198199 4.063169 19 H 4.205539 4.475174 3.799568 4.282080 5.078128 20 H 4.179557 4.939796 4.314804 3.425246 4.444693 21 C 2.206186 3.472409 3.986212 2.833047 3.516326 22 H 2.589088 3.819098 4.509703 3.886960 4.440602 23 H 2.492971 4.312743 4.930317 2.877928 3.653809 11 12 13 14 15 11 C 0.000000 12 H 1.092663 0.000000 13 C 2.330303 3.345393 0.000000 14 C 1.488245 2.247717 2.279856 0.000000 15 O 2.503192 2.930942 3.407082 1.220572 0.000000 16 O 3.539183 4.532602 1.220569 3.406970 4.438016 17 O 2.360576 3.341425 1.409950 1.409703 2.234180 18 C 2.837837 3.516492 3.499438 2.954172 3.479731 19 H 3.890758 4.437892 4.586759 3.983056 4.316980 20 H 2.906066 3.672126 3.356838 2.439654 2.709716 21 C 3.185029 4.052549 2.946839 3.479211 4.330875 22 H 4.276219 5.080047 3.964073 4.565769 5.333214 23 H 3.384697 4.407069 2.407316 3.304868 4.152408 16 17 18 19 20 16 O 0.000000 17 O 2.234256 0.000000 18 C 4.352838 3.361657 0.000000 19 H 5.356465 4.410586 1.126255 0.000000 20 H 4.204887 2.790553 1.123813 1.801371 0.000000 21 C 3.476440 3.344813 1.522093 2.169577 2.179350 22 H 4.293799 4.382450 2.170480 2.260715 2.893507 23 H 2.692904 2.741991 2.179342 2.909641 2.290632 21 22 23 21 C 0.000000 22 H 1.126082 0.000000 23 H 1.124021 1.799554 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377091 1.352082 0.126854 2 6 0 -1.366649 -1.359482 0.140019 3 6 0 -2.303337 -0.709404 -0.662408 4 6 0 -2.307673 0.687182 -0.671273 5 1 0 -1.220734 2.437744 0.018736 6 1 0 -1.204786 -2.445328 0.041762 7 1 0 -2.909758 -1.271994 -1.386707 8 1 0 -2.914508 1.237063 -1.404888 9 6 0 0.296257 -0.706969 -1.097674 10 1 0 -0.058806 -1.351459 -1.905553 11 6 0 0.290326 0.703448 -1.098264 12 1 0 -0.068145 1.343054 -1.908396 13 6 0 1.431705 -1.136681 -0.237165 14 6 0 1.422016 1.143154 -0.237561 15 8 0 1.878865 2.224326 0.097328 16 8 0 1.896744 -2.213653 0.099968 17 8 0 2.079721 0.006252 0.274436 18 6 0 -0.981565 0.765045 1.437839 19 1 0 -1.726205 1.124909 2.202337 20 1 0 0.019153 1.163572 1.758302 21 6 0 -0.960875 -0.756905 1.440688 22 1 0 -1.675197 -1.135119 2.224752 23 1 0 0.057669 -1.126659 1.739473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197515 0.8796034 0.6746750 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4427952606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.006525 -0.001779 -0.008191 Ang= 1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504039906324E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119901 -0.000193129 0.000088899 2 6 0.000222382 -0.000052818 -0.000121236 3 6 -0.000112553 -0.000020636 0.000062486 4 6 0.000124318 0.000125726 -0.000030161 5 1 -0.000031276 0.000038854 0.000031282 6 1 0.000063960 -0.000031217 -0.000014911 7 1 -0.000021567 -0.000019720 -0.000054278 8 1 -0.000011207 0.000015456 0.000010223 9 6 0.000047353 0.000155436 -0.000008859 10 1 0.000057852 0.000191959 0.000155597 11 6 -0.000115275 -0.000254950 -0.000037462 12 1 -0.000013616 -0.000029944 -0.000046325 13 6 0.000148480 0.000122890 0.000105121 14 6 0.000085698 -0.000050426 0.000229617 15 8 -0.000112977 -0.000061761 0.000108467 16 8 0.000044206 0.000083560 -0.000084216 17 8 -0.000232908 0.000078612 -0.000018258 18 6 -0.000036546 -0.000028950 -0.000017772 19 1 0.000171658 0.000017549 0.000001063 20 1 0.000000288 -0.000022046 -0.000299980 21 6 -0.000036688 -0.000058530 -0.000090897 22 1 -0.000111613 0.000080857 -0.000044320 23 1 -0.000010068 -0.000086772 0.000075921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299980 RMS 0.000104159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416833 RMS 0.000119014 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 9 10 12 13 14 15 16 18 19 21 22 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 --- -0.18343 0.00226 0.00481 0.00983 0.01053 Eigenvalues --- 0.01084 0.01214 0.01406 0.01546 0.01677 Eigenvalues --- 0.01774 0.02390 0.02674 0.02858 0.03420 Eigenvalues --- 0.03817 0.03937 0.04442 0.04564 0.04756 Eigenvalues --- 0.05030 0.05476 0.06288 0.06417 0.06989 Eigenvalues --- 0.08052 0.08751 0.08908 0.09084 0.09173 Eigenvalues --- 0.09755 0.10077 0.11312 0.11924 0.14818 Eigenvalues --- 0.16322 0.17585 0.19211 0.20902 0.23975 Eigenvalues --- 0.26726 0.31305 0.33135 0.33974 0.34200 Eigenvalues --- 0.35225 0.35705 0.36029 0.37312 0.37972 Eigenvalues --- 0.38479 0.39659 0.40031 0.41094 0.42545 Eigenvalues --- 0.45247 0.46135 0.50080 0.53277 0.56162 Eigenvalues --- 0.66664 0.95601 0.97992 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R5 1 0.31427 0.30803 0.30523 0.29489 -0.24506 R13 D51 D41 R1 D45 1 -0.23906 -0.22857 0.21590 -0.18915 0.18813 RFO step: Lambda0=7.914969831D-07 Lambda=-4.08966737D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00962446 RMS(Int)= 0.00006812 Iteration 2 RMS(Cart)= 0.00008207 RMS(Int)= 0.00001621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63553 -0.00010 0.00000 0.00077 0.00077 2.63629 R2 2.08282 0.00000 0.00000 0.00032 0.00032 2.08314 R3 4.57285 -0.00019 0.00000 0.00369 0.00369 4.57654 R4 2.81546 -0.00019 0.00000 0.00020 0.00020 2.81566 R5 2.63471 0.00006 0.00000 0.00056 0.00057 2.63528 R6 2.08292 0.00000 0.00000 0.00004 0.00004 2.08296 R7 4.58814 -0.00027 0.00000 -0.01196 -0.01196 4.57618 R8 2.81531 -0.00018 0.00000 0.00010 0.00009 2.81540 R9 2.63923 0.00004 0.00000 0.00037 0.00038 2.63961 R10 2.07772 0.00004 0.00000 0.00002 0.00002 2.07774 R11 2.07768 0.00001 0.00000 -0.00007 -0.00007 2.07760 R12 2.06500 -0.00005 0.00000 -0.00098 -0.00098 2.06403 R13 2.66533 -0.00023 0.00000 -0.00121 -0.00120 2.66412 R14 2.81206 -0.00004 0.00000 0.00036 0.00036 2.81242 R15 2.06483 0.00011 0.00000 -0.00013 -0.00012 2.06471 R16 2.81237 -0.00001 0.00000 0.00010 0.00010 2.81248 R17 2.30654 -0.00011 0.00000 -0.00017 -0.00017 2.30637 R18 2.66442 -0.00026 0.00000 -0.00241 -0.00241 2.66201 R19 2.30655 -0.00014 0.00000 -0.00033 -0.00033 2.30622 R20 2.66395 -0.00022 0.00000 0.00002 0.00002 2.66397 R21 2.12831 0.00001 0.00000 -0.00020 -0.00020 2.12812 R22 2.12370 0.00005 0.00000 0.00043 0.00043 2.12413 R23 2.87634 -0.00002 0.00000 -0.00024 -0.00025 2.87609 R24 2.12799 0.00000 0.00000 0.00026 0.00026 2.12824 R25 2.12409 0.00006 0.00000 0.00008 0.00008 2.12418 A1 2.10380 -0.00007 0.00000 -0.00241 -0.00241 2.10139 A2 1.44832 0.00011 0.00000 -0.00013 -0.00011 1.44821 A3 2.08616 0.00013 0.00000 0.00427 0.00424 2.09040 A4 1.41460 0.00004 0.00000 0.00273 0.00273 1.41733 A5 2.02280 -0.00004 0.00000 -0.00094 -0.00093 2.02187 A6 2.20807 -0.00024 0.00000 -0.00621 -0.00622 2.20185 A7 2.10213 -0.00002 0.00000 0.00095 0.00095 2.10309 A8 1.44593 0.00009 0.00000 0.00057 0.00058 1.44651 A9 2.09078 0.00009 0.00000 -0.00177 -0.00180 2.08898 A10 1.41926 0.00004 0.00000 -0.00252 -0.00252 1.41674 A11 2.02226 -0.00005 0.00000 -0.00044 -0.00042 2.02184 A12 2.19877 -0.00020 0.00000 0.00569 0.00568 2.20445 A13 2.06234 -0.00006 0.00000 -0.00093 -0.00095 2.06140 A14 2.10727 0.00003 0.00000 0.00043 0.00044 2.10771 A15 2.10108 0.00002 0.00000 0.00041 0.00042 2.10150 A16 2.06126 -0.00007 0.00000 -0.00054 -0.00057 2.06069 A17 2.10795 0.00003 0.00000 0.00009 0.00011 2.10805 A18 2.10142 0.00003 0.00000 0.00033 0.00034 2.10176 A19 2.19951 -0.00017 0.00000 -0.00075 -0.00074 2.19878 A20 2.10033 0.00020 0.00000 0.00128 0.00126 2.10160 A21 1.86734 -0.00003 0.00000 -0.00023 -0.00023 1.86711 A22 1.10861 -0.00040 0.00000 0.00150 0.00149 1.11011 A23 2.19820 -0.00018 0.00000 0.00127 0.00128 2.19949 A24 1.86713 -0.00002 0.00000 0.00003 0.00003 1.86715 A25 2.10055 0.00024 0.00000 0.00140 0.00138 2.10193 A26 1.11080 -0.00040 0.00000 -0.00018 -0.00019 1.11061 A27 2.35355 0.00002 0.00000 0.00007 0.00006 2.35362 A28 1.90332 0.00004 0.00000 0.00035 0.00035 1.90367 A29 2.02631 -0.00006 0.00000 -0.00041 -0.00042 2.02589 A30 2.35323 0.00002 0.00000 0.00065 0.00065 2.35388 A31 1.90345 0.00001 0.00000 -0.00036 -0.00035 1.90309 A32 2.02650 -0.00004 0.00000 -0.00029 -0.00029 2.02621 A33 1.88340 0.00000 0.00000 0.00021 0.00021 1.88361 A34 1.87116 0.00000 0.00000 0.00269 0.00272 1.87388 A35 1.92579 -0.00015 0.00000 -0.00310 -0.00307 1.92272 A36 1.98148 0.00001 0.00000 -0.00100 -0.00110 1.98038 A37 1.85654 0.00001 0.00000 -0.00225 -0.00226 1.85428 A38 1.90415 0.00001 0.00000 0.00087 0.00090 1.90505 A39 1.91979 0.00011 0.00000 0.00273 0.00275 1.92254 A40 1.98133 -0.00005 0.00000 0.00036 0.00027 1.98160 A41 1.87471 0.00003 0.00000 -0.00143 -0.00140 1.87331 A42 1.92392 -0.00006 0.00000 -0.00015 -0.00012 1.92380 A43 1.90553 -0.00001 0.00000 -0.00029 -0.00025 1.90528 A44 1.91956 0.00009 0.00000 0.00088 0.00090 1.92047 A45 1.85381 0.00001 0.00000 0.00057 0.00056 1.85437 D1 2.94985 0.00000 0.00000 -0.00055 -0.00054 2.94931 D2 -0.02278 0.00003 0.00000 0.00022 0.00022 -0.02256 D3 1.63649 -0.00015 0.00000 -0.00441 -0.00441 1.63208 D4 -1.33614 -0.00012 0.00000 -0.00364 -0.00365 -1.33979 D5 -0.60211 0.00004 0.00000 0.00179 0.00181 -0.60030 D6 2.70844 0.00007 0.00000 0.00256 0.00257 2.71102 D7 -1.92672 -0.00008 0.00000 -0.00247 -0.00248 -1.92920 D8 2.21802 0.00003 0.00000 0.00067 0.00067 2.21869 D9 0.19880 0.00010 0.00000 0.00094 0.00093 0.19973 D10 -1.51519 -0.00006 0.00000 -0.02056 -0.02056 -1.53575 D11 2.75323 -0.00001 0.00000 -0.01778 -0.01779 2.73543 D12 0.58903 -0.00005 0.00000 -0.01823 -0.01823 0.57080 D13 1.23448 -0.00003 0.00000 -0.01873 -0.01872 1.21576 D14 -0.78029 0.00003 0.00000 -0.01595 -0.01596 -0.79625 D15 -2.94449 -0.00001 0.00000 -0.01640 -0.01640 -2.96088 D16 2.95006 -0.00015 0.00000 -0.01944 -0.01942 2.93063 D17 0.93529 -0.00010 0.00000 -0.01666 -0.01666 0.91863 D18 -1.22891 -0.00014 0.00000 -0.01712 -0.01710 -1.24600 D19 -2.94792 0.00000 0.00000 -0.00138 -0.00140 -2.94932 D20 0.02516 -0.00003 0.00000 -0.00191 -0.00192 0.02324 D21 -1.63005 0.00011 0.00000 -0.00430 -0.00430 -1.63436 D22 1.34303 0.00008 0.00000 -0.00483 -0.00483 1.33820 D23 0.59735 -0.00004 0.00000 0.00231 0.00229 0.59963 D24 -2.71275 -0.00007 0.00000 0.00177 0.00176 -2.71099 D25 1.93128 0.00007 0.00000 -0.00082 -0.00082 1.93046 D26 -2.21571 0.00001 0.00000 0.00064 0.00064 -2.21507 D27 -0.19540 -0.00006 0.00000 -0.00073 -0.00072 -0.19612 D28 -0.55870 0.00000 0.00000 -0.01893 -0.01893 -0.57763 D29 1.54962 -0.00002 0.00000 -0.02005 -0.02006 1.52957 D30 -2.72104 -0.00003 0.00000 -0.02024 -0.02023 -2.74127 D31 2.96876 -0.00004 0.00000 -0.01573 -0.01575 2.95301 D32 -1.20611 -0.00006 0.00000 -0.01686 -0.01687 -1.22298 D33 0.80642 -0.00007 0.00000 -0.01705 -0.01705 0.78937 D34 1.25274 0.00006 0.00000 -0.01531 -0.01533 1.23742 D35 -2.92212 0.00004 0.00000 -0.01643 -0.01645 -2.93857 D36 -0.90960 0.00003 0.00000 -0.01662 -0.01662 -0.92622 D37 -0.00357 0.00002 0.00000 0.00544 0.00544 0.00187 D38 2.96972 -0.00001 0.00000 0.00465 0.00466 2.97437 D39 -2.97727 0.00005 0.00000 0.00596 0.00595 -2.97132 D40 -0.00398 0.00002 0.00000 0.00517 0.00517 0.00119 D41 -1.94353 -0.00033 0.00000 -0.00157 -0.00156 -1.94510 D42 1.76371 -0.00034 0.00000 -0.00221 -0.00222 1.76150 D43 -0.00284 -0.00001 0.00000 0.00330 0.00330 0.00045 D44 -2.63710 -0.00017 0.00000 -0.00244 -0.00243 -2.63954 D45 2.63390 0.00007 0.00000 0.00431 0.00431 2.63821 D46 -0.00036 -0.00009 0.00000 -0.00142 -0.00142 -0.00178 D47 -0.45864 0.00001 0.00000 0.00283 0.00284 -0.45580 D48 2.68112 0.00004 0.00000 0.00117 0.00118 2.68230 D49 -3.12981 0.00006 0.00000 0.00255 0.00255 -3.12726 D50 0.00995 0.00009 0.00000 0.00090 0.00089 0.01084 D51 1.94665 0.00032 0.00000 -0.00287 -0.00288 1.94377 D52 -1.76357 0.00042 0.00000 0.00320 0.00320 -1.76037 D53 3.12773 0.00007 0.00000 0.00372 0.00372 3.13145 D54 -0.00935 0.00006 0.00000 0.00152 0.00152 -0.00783 D55 0.45940 0.00006 0.00000 -0.00161 -0.00162 0.45778 D56 -2.67768 0.00005 0.00000 -0.00382 -0.00382 -2.68150 D57 -0.01580 -0.00005 0.00000 0.00006 0.00006 -0.01574 D58 3.12435 -0.00002 0.00000 -0.00125 -0.00125 3.12310 D59 0.01558 0.00000 0.00000 -0.00095 -0.00095 0.01462 D60 -3.12245 -0.00001 0.00000 -0.00269 -0.00269 -3.12514 D61 -0.02023 0.00006 0.00000 0.02522 0.02521 0.00499 D62 -2.11111 0.00005 0.00000 0.02700 0.02700 -2.08411 D63 2.14448 0.00000 0.00000 0.02597 0.02596 2.17044 D64 2.06528 0.00007 0.00000 0.02859 0.02858 2.09386 D65 -0.02560 0.00007 0.00000 0.03036 0.03036 0.00476 D66 -2.05319 0.00002 0.00000 0.02934 0.02932 -2.02387 D67 -2.18768 0.00016 0.00000 0.02793 0.02794 -2.15975 D68 2.00462 0.00015 0.00000 0.02970 0.02972 2.03434 D69 -0.02297 0.00010 0.00000 0.02868 0.02868 0.00570 Item Value Threshold Converged? Maximum Force 0.000417 0.000015 NO RMS Force 0.000119 0.000010 NO Maximum Displacement 0.054588 0.000060 NO RMS Displacement 0.009628 0.000040 NO Predicted change in Energy=-2.033028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129412 5.761199 -2.134858 2 6 0 -4.427328 3.524683 -1.323034 3 6 0 -5.177350 4.541337 -1.913453 4 6 0 -4.509026 5.694662 -2.330939 5 1 0 -2.537019 6.562644 -2.605951 6 1 0 -4.872886 2.532468 -1.144272 7 1 0 -6.228825 4.376737 -2.189470 8 1 0 -5.028034 6.449682 -2.938642 9 6 0 -3.416563 3.050750 -3.182923 10 1 0 -4.357411 2.672317 -3.588598 11 6 0 -2.740608 4.213582 -3.605328 12 1 0 -3.065786 4.894610 -4.395410 13 6 0 -2.383626 2.109136 -2.671707 14 6 0 -1.291147 3.989897 -3.352229 15 8 0 -0.275398 4.642678 -3.529717 16 8 0 -2.402014 0.980703 -2.207092 17 8 0 -1.116084 2.714478 -2.777815 18 6 0 -2.521554 5.125403 -0.932228 19 1 0 -2.540404 5.887528 -0.103358 20 1 0 -1.438075 4.894124 -1.122090 21 6 0 -3.252955 3.871666 -0.474453 22 1 0 -3.631358 4.026756 0.574893 23 1 0 -2.538671 3.005061 -0.426331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710286 0.000000 3 C 2.393978 1.394530 0.000000 4 C 1.395067 2.394026 1.396821 0.000000 5 H 1.102348 3.801099 3.396554 2.172058 0.000000 6 H 3.800745 1.102255 2.172531 3.397063 4.882120 7 H 3.395008 2.173040 1.099491 2.171324 4.310577 8 H 2.173671 3.395094 2.171426 1.099421 2.515671 9 C 2.920176 2.169204 2.633206 2.984899 3.666046 10 H 3.628020 2.421611 2.640388 3.277081 4.406139 11 C 2.169923 2.920355 2.984556 2.635331 2.560917 12 H 2.421801 3.629049 3.277745 2.642928 2.502818 13 C 3.765895 2.828323 3.780931 4.182039 4.456634 14 C 2.828201 3.764265 4.180519 3.782064 2.954346 15 O 3.367805 4.833000 5.162530 4.524086 3.107176 16 O 4.836059 3.369761 4.524028 5.164906 5.597802 17 O 3.708017 3.706367 4.536344 4.537979 4.105725 18 C 1.489982 2.519327 2.890880 2.496096 2.206184 19 H 2.118934 3.260542 3.470181 2.979058 2.592057 20 H 2.153633 3.294144 3.838344 3.396015 2.488670 21 C 2.518440 1.489845 2.494488 2.889216 3.506737 22 H 3.256223 2.118436 2.974348 3.463535 4.212609 23 H 3.296109 2.154323 3.396219 3.839764 4.172187 6 7 8 9 10 6 H 0.000000 7 H 2.516413 0.000000 8 H 4.311426 2.510032 0.000000 9 C 2.558434 3.264048 3.769516 0.000000 10 H 2.501999 2.892196 3.891101 1.092235 0.000000 11 C 3.664634 3.768147 3.267558 1.409794 2.233792 12 H 4.406270 3.890910 2.896695 2.234500 2.694034 13 C 2.951048 4.490003 5.089645 1.488266 2.248041 14 C 4.452867 5.087467 4.492875 2.329819 3.345722 15 O 5.592873 6.108214 5.118807 3.538562 4.533058 16 O 3.105281 5.116429 6.110719 2.503328 2.931500 17 O 4.100628 5.408270 5.411189 2.359957 3.341459 18 C 3.506713 3.985601 3.473018 3.189177 4.055157 19 H 4.216682 4.498756 3.813548 4.277696 5.077991 20 H 4.168433 4.935410 4.313633 3.399923 4.420702 21 C 2.205966 3.471625 3.983628 2.834868 3.515133 22 H 2.594189 3.809334 4.490679 3.888432 4.438053 23 H 2.487437 4.313629 4.937008 2.893369 3.663123 11 12 13 14 15 11 C 0.000000 12 H 1.092598 0.000000 13 C 2.329759 3.345946 0.000000 14 C 1.488298 2.248572 2.279009 0.000000 15 O 2.503418 2.932433 3.405825 1.220398 0.000000 16 O 3.538533 4.532990 1.220478 3.405967 4.436429 17 O 2.360332 3.342294 1.408674 1.409713 2.233846 18 C 2.832819 3.513273 3.484634 2.942734 3.467735 19 H 3.886640 4.436623 4.571351 3.964444 4.291834 20 H 2.885515 3.655690 3.324386 2.410962 2.685463 21 C 3.190890 4.056519 2.947910 3.484862 4.335313 22 H 4.278152 5.077101 3.971714 4.571678 5.337570 23 H 3.406952 4.427396 2.422486 3.329730 4.175548 16 17 18 19 20 16 O 0.000000 17 O 2.232783 0.000000 18 C 4.337984 3.345757 0.000000 19 H 5.340579 4.387443 1.126151 0.000000 20 H 4.173880 2.756077 1.124039 1.799943 0.000000 21 C 3.476177 3.348250 1.521960 2.170056 2.181432 22 H 4.304552 4.391961 2.170277 2.261124 2.905610 23 H 2.699595 2.763633 2.179925 2.900506 2.294331 21 22 23 21 C 0.000000 22 H 1.126219 0.000000 23 H 1.124065 1.800076 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371990 1.354136 0.132216 2 6 0 -1.368509 -1.356144 0.136713 3 6 0 -2.305065 -0.702057 -0.663129 4 6 0 -2.307995 0.694760 -0.664859 5 1 0 -1.216062 2.440310 0.026932 6 1 0 -1.207142 -2.441795 0.035274 7 1 0 -2.911392 -1.260730 -1.390543 8 1 0 -2.917391 1.249294 -1.392772 9 6 0 0.291891 -0.706005 -1.098535 10 1 0 -0.066734 -1.349130 -1.905230 11 6 0 0.291039 0.703787 -1.100646 12 1 0 -0.068662 1.344901 -1.908953 13 6 0 1.426435 -1.138605 -0.237952 14 6 0 1.423539 1.140401 -0.239344 15 8 0 1.882472 2.219816 0.097727 16 8 0 1.889317 -2.216607 0.098527 17 8 0 2.077613 0.001397 0.272659 18 6 0 -0.964787 0.763033 1.437908 19 1 0 -1.689202 1.134994 2.215779 20 1 0 0.046578 1.149716 1.739704 21 6 0 -0.966629 -0.758922 1.441112 22 1 0 -1.695625 -1.126120 2.217062 23 1 0 0.042847 -1.144587 1.750536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203140 0.8808679 0.6755703 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5802815267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000698 -0.000664 0.001423 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504153467198E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000486192 0.000153300 -0.000077959 2 6 0.000105407 0.000002148 -0.000043547 3 6 0.000050670 0.000272352 0.000003911 4 6 0.000544693 -0.000373977 0.000290626 5 1 0.000024097 -0.000076171 0.000013930 6 1 -0.000047649 0.000023390 0.000027557 7 1 0.000003351 0.000021296 0.000023651 8 1 0.000025226 0.000003365 0.000014704 9 6 -0.000114291 -0.000306035 0.000238831 10 1 -0.000183144 -0.000143921 -0.000181144 11 6 0.000256282 0.000621381 0.000085486 12 1 0.000041861 -0.000093823 -0.000069878 13 6 -0.000500983 -0.000226259 0.000052585 14 6 -0.000192448 -0.000034137 -0.000168034 15 8 0.000218422 0.000136402 -0.000077323 16 8 -0.000150193 -0.000291928 0.000146457 17 8 0.000656668 0.000370379 -0.000026256 18 6 -0.000283075 0.000230605 -0.000254781 19 1 -0.000054761 0.000026709 -0.000029127 20 1 -0.000037505 -0.000163655 0.000146173 21 6 0.000140981 -0.000190156 0.000040284 22 1 -0.000041587 0.000028455 -0.000050572 23 1 0.000024172 0.000010280 -0.000105575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656668 RMS 0.000211382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000817502 RMS 0.000126288 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 9 10 12 13 14 16 18 19 21 22 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17483 0.00157 0.00546 0.00951 0.00998 Eigenvalues --- 0.01107 0.01287 0.01438 0.01553 0.01668 Eigenvalues --- 0.01811 0.02390 0.02620 0.02874 0.03420 Eigenvalues --- 0.03851 0.03889 0.04472 0.04568 0.04734 Eigenvalues --- 0.05027 0.05497 0.06301 0.06411 0.06993 Eigenvalues --- 0.08070 0.08731 0.08891 0.09074 0.09156 Eigenvalues --- 0.09721 0.10072 0.11316 0.11821 0.14819 Eigenvalues --- 0.16319 0.17621 0.19241 0.21058 0.24008 Eigenvalues --- 0.26775 0.31327 0.33145 0.33985 0.34221 Eigenvalues --- 0.35227 0.35733 0.36046 0.37326 0.38003 Eigenvalues --- 0.38478 0.39666 0.40050 0.41100 0.42627 Eigenvalues --- 0.45251 0.46091 0.50168 0.53297 0.56331 Eigenvalues --- 0.66681 0.95606 0.98036 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R5 1 0.32017 0.30541 0.30122 0.29559 -0.24196 R13 D51 D41 D45 R1 1 -0.23858 -0.22121 0.21880 0.19135 -0.18956 RFO step: Lambda0=1.466687708D-07 Lambda=-1.46570010D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00570481 RMS(Int)= 0.00001359 Iteration 2 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63629 -0.00057 0.00000 -0.00269 -0.00269 2.63360 R2 2.08314 -0.00005 0.00000 -0.00034 -0.00034 2.08280 R3 4.57654 0.00002 0.00000 0.01123 0.01123 4.58777 R4 2.81566 -0.00019 0.00000 -0.00077 -0.00077 2.81489 R5 2.63528 -0.00002 0.00000 -0.00086 -0.00086 2.63441 R6 2.08296 0.00000 0.00000 0.00001 0.00001 2.08297 R7 4.57618 -0.00003 0.00000 -0.00111 -0.00112 4.57507 R8 2.81540 -0.00015 0.00000 -0.00028 -0.00028 2.81512 R9 2.63961 -0.00019 0.00000 -0.00017 -0.00017 2.63944 R10 2.07774 -0.00001 0.00000 -0.00003 -0.00003 2.07770 R11 2.07760 -0.00002 0.00000 0.00028 0.00028 2.07788 R12 2.06403 0.00025 0.00000 0.00142 0.00142 2.06545 R13 2.66412 0.00053 0.00000 0.00093 0.00093 2.66506 R14 2.81242 0.00005 0.00000 0.00010 0.00010 2.81252 R15 2.06471 -0.00006 0.00000 0.00001 0.00001 2.06472 R16 2.81248 0.00000 0.00000 -0.00059 -0.00059 2.81189 R17 2.30637 0.00033 0.00000 0.00020 0.00020 2.30657 R18 2.66201 0.00082 0.00000 0.00331 0.00331 2.66532 R19 2.30622 0.00027 0.00000 0.00046 0.00046 2.30668 R20 2.66397 0.00015 0.00000 -0.00041 -0.00041 2.66356 R21 2.12812 0.00000 0.00000 0.00006 0.00006 2.12817 R22 2.12413 -0.00003 0.00000 0.00000 0.00000 2.12412 R23 2.87609 -0.00005 0.00000 0.00060 0.00060 2.87668 R24 2.12824 -0.00003 0.00000 -0.00002 -0.00002 2.12822 R25 2.12418 0.00000 0.00000 -0.00032 -0.00032 2.12385 A1 2.10139 0.00011 0.00000 0.00259 0.00259 2.10398 A2 1.44821 0.00014 0.00000 -0.00441 -0.00442 1.44379 A3 2.09040 -0.00017 0.00000 -0.00144 -0.00144 2.08896 A4 1.41733 -0.00005 0.00000 0.00318 0.00319 1.42052 A5 2.02187 0.00005 0.00000 0.00055 0.00055 2.02242 A6 2.20185 -0.00002 0.00000 -0.00164 -0.00165 2.20020 A7 2.10309 0.00007 0.00000 -0.00076 -0.00076 2.10233 A8 1.44651 0.00010 0.00000 0.00586 0.00586 1.45237 A9 2.08898 -0.00015 0.00000 -0.00111 -0.00111 2.08787 A10 1.41674 -0.00004 0.00000 -0.00198 -0.00197 1.41477 A11 2.02184 0.00005 0.00000 0.00074 0.00074 2.02258 A12 2.20445 0.00002 0.00000 -0.00166 -0.00166 2.20278 A13 2.06140 -0.00002 0.00000 0.00023 0.00022 2.06162 A14 2.10771 0.00002 0.00000 0.00005 0.00006 2.10777 A15 2.10150 0.00000 0.00000 -0.00033 -0.00033 2.10117 A16 2.06069 0.00022 0.00000 0.00193 0.00193 2.06262 A17 2.10805 -0.00013 0.00000 -0.00071 -0.00071 2.10735 A18 2.10176 -0.00009 0.00000 -0.00107 -0.00107 2.10069 A19 2.19878 -0.00009 0.00000 -0.00036 -0.00035 2.19842 A20 2.10160 0.00006 0.00000 -0.00068 -0.00069 2.10091 A21 1.86711 0.00003 0.00000 0.00011 0.00010 1.86722 A22 1.11011 -0.00013 0.00000 -0.00071 -0.00072 1.10939 A23 2.19949 -0.00003 0.00000 -0.00248 -0.00248 2.19701 A24 1.86715 0.00008 0.00000 0.00038 0.00037 1.86752 A25 2.10193 -0.00008 0.00000 0.00028 0.00028 2.10221 A26 1.11061 -0.00015 0.00000 -0.00303 -0.00304 1.10757 A27 2.35362 -0.00008 0.00000 -0.00029 -0.00029 2.35333 A28 1.90367 -0.00017 0.00000 -0.00073 -0.00074 1.90293 A29 2.02589 0.00025 0.00000 0.00102 0.00102 2.02691 A30 2.35388 -0.00002 0.00000 -0.00045 -0.00045 2.35343 A31 1.90309 0.00000 0.00000 0.00040 0.00039 1.90349 A32 2.02621 0.00001 0.00000 0.00005 0.00005 2.02627 A33 1.88361 0.00005 0.00000 -0.00017 -0.00017 1.88344 A34 1.87388 -0.00007 0.00000 -0.00133 -0.00133 1.87255 A35 1.92272 0.00010 0.00000 0.00265 0.00266 1.92538 A36 1.98038 0.00012 0.00000 0.00226 0.00226 1.98265 A37 1.85428 0.00004 0.00000 0.00063 0.00062 1.85491 A38 1.90505 0.00000 0.00000 0.00005 0.00005 1.90510 A39 1.92254 -0.00019 0.00000 -0.00429 -0.00430 1.91824 A40 1.98160 -0.00005 0.00000 -0.00111 -0.00112 1.98048 A41 1.87331 -0.00004 0.00000 -0.00136 -0.00136 1.87196 A42 1.92380 0.00004 0.00000 0.00107 0.00107 1.92487 A43 1.90528 -0.00001 0.00000 -0.00069 -0.00069 1.90459 A44 1.92047 0.00002 0.00000 0.00062 0.00062 1.92109 A45 1.85437 0.00004 0.00000 0.00158 0.00158 1.85594 D1 2.94931 0.00002 0.00000 -0.00099 -0.00099 2.94832 D2 -0.02256 -0.00001 0.00000 -0.00192 -0.00193 -0.02449 D3 1.63208 0.00001 0.00000 -0.00124 -0.00124 1.63084 D4 -1.33979 -0.00001 0.00000 -0.00218 -0.00217 -1.34196 D5 -0.60030 0.00000 0.00000 0.00389 0.00389 -0.59641 D6 2.71102 -0.00002 0.00000 0.00296 0.00296 2.71397 D7 -1.92920 0.00002 0.00000 -0.00483 -0.00483 -1.93403 D8 2.21869 -0.00007 0.00000 -0.00790 -0.00790 2.21079 D9 0.19973 -0.00009 0.00000 -0.01063 -0.01063 0.18911 D10 -1.53575 0.00001 0.00000 -0.00445 -0.00445 -1.54020 D11 2.73543 -0.00005 0.00000 -0.00583 -0.00583 2.72960 D12 0.57080 0.00004 0.00000 -0.00390 -0.00390 0.56690 D13 1.21576 0.00001 0.00000 0.00071 0.00071 1.21646 D14 -0.79625 -0.00005 0.00000 -0.00068 -0.00067 -0.79692 D15 -2.96088 0.00004 0.00000 0.00126 0.00126 -2.95962 D16 2.93063 -0.00002 0.00000 0.00455 0.00455 2.93518 D17 0.91863 -0.00008 0.00000 0.00316 0.00316 0.92180 D18 -1.24600 0.00000 0.00000 0.00510 0.00510 -1.24091 D19 -2.94932 0.00000 0.00000 -0.00089 -0.00088 -2.95020 D20 0.02324 -0.00001 0.00000 -0.00128 -0.00128 0.02196 D21 -1.63436 0.00000 0.00000 0.00073 0.00073 -1.63363 D22 1.33820 -0.00001 0.00000 0.00033 0.00033 1.33853 D23 0.59963 0.00005 0.00000 0.00211 0.00211 0.60174 D24 -2.71099 0.00004 0.00000 0.00171 0.00171 -2.70928 D25 1.93046 -0.00009 0.00000 -0.00585 -0.00585 1.92461 D26 -2.21507 -0.00003 0.00000 -0.00770 -0.00770 -2.22278 D27 -0.19612 0.00001 0.00000 -0.00853 -0.00853 -0.20465 D28 -0.57763 0.00004 0.00000 -0.00179 -0.00179 -0.57942 D29 1.52957 -0.00003 0.00000 -0.00428 -0.00428 1.52529 D30 -2.74127 0.00001 0.00000 -0.00261 -0.00261 -2.74388 D31 2.95301 0.00008 0.00000 0.00139 0.00139 2.95440 D32 -1.22298 0.00001 0.00000 -0.00111 -0.00111 -1.22408 D33 0.78937 0.00005 0.00000 0.00056 0.00057 0.78994 D34 1.23742 0.00007 0.00000 0.00450 0.00449 1.24191 D35 -2.93857 0.00000 0.00000 0.00200 0.00200 -2.93657 D36 -0.92622 0.00005 0.00000 0.00368 0.00367 -0.92255 D37 0.00187 -0.00003 0.00000 -0.00242 -0.00242 -0.00055 D38 2.97437 -0.00001 0.00000 -0.00145 -0.00145 2.97292 D39 -2.97132 -0.00002 0.00000 -0.00206 -0.00206 -2.97338 D40 0.00119 0.00000 0.00000 -0.00109 -0.00109 0.00010 D41 -1.94510 -0.00004 0.00000 -0.00047 -0.00046 -1.94555 D42 1.76150 -0.00006 0.00000 0.00162 0.00163 1.76312 D43 0.00045 -0.00004 0.00000 0.00328 0.00329 0.00374 D44 -2.63954 0.00005 0.00000 0.00671 0.00671 -2.63283 D45 2.63821 0.00000 0.00000 0.00123 0.00124 2.63945 D46 -0.00178 0.00008 0.00000 0.00465 0.00466 0.00288 D47 -0.45580 -0.00005 0.00000 -0.00424 -0.00424 -0.46004 D48 2.68230 -0.00008 0.00000 -0.00451 -0.00450 2.67779 D49 -3.12726 -0.00003 0.00000 -0.00242 -0.00242 -3.12967 D50 0.01084 -0.00005 0.00000 -0.00269 -0.00269 0.00816 D51 1.94377 -0.00001 0.00000 0.00283 0.00283 1.94660 D52 -1.76037 -0.00007 0.00000 -0.00114 -0.00114 -1.76151 D53 3.13145 -0.00005 0.00000 -0.00534 -0.00534 3.12611 D54 -0.00783 -0.00009 0.00000 -0.00520 -0.00520 -0.01303 D55 0.45778 0.00001 0.00000 -0.00119 -0.00119 0.45659 D56 -2.68150 -0.00002 0.00000 -0.00105 -0.00105 -2.68255 D57 -0.01574 0.00000 0.00000 -0.00058 -0.00058 -0.01632 D58 3.12310 -0.00002 0.00000 -0.00080 -0.00080 3.12230 D59 0.01462 0.00006 0.00000 0.00350 0.00350 0.01813 D60 -3.12514 0.00003 0.00000 0.00361 0.00361 -3.12153 D61 0.00499 -0.00004 0.00000 0.00252 0.00252 0.00751 D62 -2.08411 0.00005 0.00000 0.00544 0.00544 -2.07867 D63 2.17044 -0.00001 0.00000 0.00359 0.00358 2.17402 D64 2.09386 -0.00006 0.00000 0.00233 0.00233 2.09619 D65 0.00476 0.00004 0.00000 0.00525 0.00525 0.01002 D66 -2.02387 -0.00002 0.00000 0.00340 0.00340 -2.02047 D67 -2.15975 -0.00012 0.00000 0.00067 0.00068 -2.15907 D68 2.03434 -0.00003 0.00000 0.00360 0.00360 2.03794 D69 0.00570 -0.00009 0.00000 0.00174 0.00175 0.00745 Item Value Threshold Converged? Maximum Force 0.000818 0.000015 NO RMS Force 0.000126 0.000010 NO Maximum Displacement 0.028773 0.000060 NO RMS Displacement 0.005707 0.000040 NO Predicted change in Energy=-7.268957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.127584 5.762119 -2.132795 2 6 0 -4.429883 3.524674 -1.324985 3 6 0 -5.176882 4.543979 -1.913583 4 6 0 -4.505651 5.695973 -2.329769 5 1 0 -2.532210 6.561630 -2.602999 6 1 0 -4.879246 2.534029 -1.147019 7 1 0 -6.228795 4.382757 -2.189856 8 1 0 -5.023505 6.452011 -2.937457 9 6 0 -3.414800 3.049121 -3.180584 10 1 0 -4.353976 2.665269 -3.587064 11 6 0 -2.742709 4.213595 -3.606270 12 1 0 -3.072956 4.890321 -4.397949 13 6 0 -2.378647 2.112476 -2.666600 14 6 0 -1.292028 3.993733 -3.358704 15 8 0 -0.278275 4.647633 -3.544943 16 8 0 -2.393771 0.985963 -2.196962 17 8 0 -1.111686 2.722145 -2.777998 18 6 0 -2.522386 5.121543 -0.931866 19 1 0 -2.538768 5.883015 -0.102302 20 1 0 -1.440003 4.883855 -1.120040 21 6 0 -3.256256 3.868736 -0.474449 22 1 0 -3.637813 4.026472 0.573347 23 1 0 -2.543703 3.001052 -0.424157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711955 0.000000 3 C 2.394064 1.394072 0.000000 4 C 1.393644 2.393715 1.396730 0.000000 5 H 1.102171 3.802313 3.397131 2.172207 0.000000 6 H 3.802715 1.102260 2.171660 3.396522 4.883649 7 H 3.394615 2.172647 1.099473 2.171023 4.310791 8 H 2.172084 3.394371 2.170813 1.099568 2.516034 9 C 2.922449 2.167899 2.635303 2.986581 3.667463 10 H 3.634476 2.421020 2.647124 3.284656 4.412352 11 C 2.171908 2.919833 2.983210 2.633413 2.562056 12 H 2.427743 3.626203 3.273917 2.641790 2.511479 13 C 3.763741 2.828745 3.782772 4.180795 4.452258 14 C 2.828305 3.768576 4.181296 3.779378 2.950125 15 O 3.369689 4.839948 5.164149 4.521766 3.103364 16 O 4.832625 3.369146 4.526090 5.163513 5.592146 17 O 3.704264 3.710219 4.537853 4.534706 4.097579 18 C 1.489575 2.518546 2.888546 2.493480 2.206045 19 H 2.117598 3.260835 3.468920 2.977453 2.591148 20 H 2.155215 3.290708 3.835296 3.394286 2.491388 21 C 2.520231 1.489695 2.493164 2.888252 3.508083 22 H 3.255151 2.117272 2.970078 3.459546 4.211716 23 H 3.299068 2.154843 3.395975 3.839687 4.174350 6 7 8 9 10 6 H 0.000000 7 H 2.515271 0.000000 8 H 4.310112 2.508674 0.000000 9 C 2.558380 3.267827 3.771830 0.000000 10 H 2.499391 2.901190 3.899958 1.092987 0.000000 11 C 3.665194 3.766649 3.264943 1.410289 2.234696 12 H 4.402652 3.884922 2.894227 2.233574 2.692472 13 C 2.956320 4.495008 5.089224 1.488320 2.248279 14 C 4.459868 5.088145 4.488262 2.330275 3.345519 15 O 5.602348 6.108610 5.112928 3.539179 4.532426 16 O 3.110703 5.123053 6.110770 2.503324 2.931698 17 O 4.109743 5.411871 5.407370 2.360788 3.342195 18 C 3.506610 3.983191 3.471042 3.185603 4.054391 19 H 4.217225 4.497217 3.812582 4.274834 5.078626 20 H 4.165430 4.932357 4.313190 3.392921 4.415832 21 C 2.206330 3.470278 3.982824 2.831973 3.513075 22 H 2.593878 3.804657 4.486549 3.885478 4.435627 23 H 2.489057 4.313550 4.937126 2.891195 3.659757 11 12 13 14 15 11 C 0.000000 12 H 1.092602 0.000000 13 C 2.330283 3.346051 0.000000 14 C 1.487986 2.248467 2.280105 0.000000 15 O 2.503115 2.932023 3.407356 1.220641 0.000000 16 O 3.539140 4.533172 1.220582 3.407370 4.438492 17 O 2.360231 3.342425 1.410424 1.409496 2.233894 18 C 2.832905 3.517147 3.476270 2.945383 3.476895 19 H 3.886689 4.441101 4.562700 3.965842 4.299741 20 H 2.885763 3.662139 3.309599 2.413676 2.699179 21 C 3.192328 4.058459 2.942817 3.491811 4.347756 22 H 4.278484 5.077310 3.968140 4.578734 5.350949 23 H 3.411115 4.431757 2.417718 3.341209 4.193173 16 17 18 19 20 16 O 0.000000 17 O 2.235100 0.000000 18 C 4.326666 3.339969 0.000000 19 H 5.328203 4.380298 1.126181 0.000000 20 H 4.154877 2.744013 1.124037 1.800388 0.000000 21 C 3.467177 3.349655 1.522275 2.170392 2.178538 22 H 4.297319 4.394781 2.170028 2.260786 2.903969 23 H 2.688104 2.769301 2.180529 2.899884 2.290710 21 22 23 21 C 0.000000 22 H 1.126207 0.000000 23 H 1.123894 1.800994 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.364865 1.359349 0.144158 2 6 0 -1.376555 -1.352506 0.124044 3 6 0 -2.309540 -0.685016 -0.668063 4 6 0 -2.302888 0.711659 -0.657623 5 1 0 -1.200393 2.444973 0.048501 6 1 0 -1.224170 -2.438487 0.012685 7 1 0 -2.920769 -1.232832 -1.399594 8 1 0 -2.909113 1.275747 -1.381050 9 6 0 0.289914 -0.702749 -1.100899 10 1 0 -0.067345 -1.341824 -1.912423 11 6 0 0.293493 0.707532 -1.097682 12 1 0 -0.063781 1.350637 -1.905487 13 6 0 1.420903 -1.142325 -0.239079 14 6 0 1.428808 1.137766 -0.237413 15 8 0 1.894038 2.215081 0.098619 16 8 0 1.877970 -2.223381 0.095925 17 8 0 2.076767 -0.004341 0.274856 18 6 0 -0.959522 0.752354 1.442652 19 1 0 -1.680102 1.122942 2.224773 20 1 0 0.055943 1.125447 1.747761 21 6 0 -0.971345 -0.769849 1.433818 22 1 0 -1.705583 -1.137610 2.204525 23 1 0 0.034693 -1.165156 1.741644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200414 0.8811596 0.6754036 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5726984241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002598 0.000027 0.002153 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504139180496E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000608956 -0.000505638 -0.000077500 2 6 0.000131836 -0.000354344 0.000231525 3 6 -0.000273795 0.000266246 -0.000280166 4 6 -0.000779127 0.000271825 -0.000192739 5 1 -0.000008122 0.000031939 -0.000013476 6 1 0.000048540 -0.000038687 0.000018781 7 1 -0.000026411 0.000012925 -0.000018059 8 1 -0.000028206 0.000010494 0.000008770 9 6 -0.000127547 -0.000046824 -0.000014124 10 1 0.000200086 0.000098096 0.000074600 11 6 -0.000077817 -0.000195248 -0.000203999 12 1 0.000068740 0.000118743 0.000109741 13 6 0.000418667 0.000159462 -0.000114345 14 6 0.000114077 0.000134266 0.000102542 15 8 -0.000132539 -0.000080961 0.000022425 16 8 0.000147310 0.000303208 -0.000091064 17 8 -0.000580978 -0.000454025 0.000079068 18 6 0.000287436 -0.000118307 0.000389390 19 1 0.000000373 -0.000021044 0.000034455 20 1 0.000041739 0.000167118 -0.000097816 21 6 -0.000140777 0.000282721 -0.000002166 22 1 0.000087038 -0.000070721 0.000050134 23 1 0.000020522 0.000028755 -0.000015979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779127 RMS 0.000219582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000764186 RMS 0.000124210 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 9 10 12 13 14 16 18 19 22 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17240 -0.00163 0.00370 0.00952 0.00996 Eigenvalues --- 0.01092 0.01238 0.01447 0.01563 0.01666 Eigenvalues --- 0.01916 0.02376 0.02572 0.02919 0.03424 Eigenvalues --- 0.03854 0.03871 0.04476 0.04570 0.04726 Eigenvalues --- 0.05022 0.05688 0.06281 0.06526 0.06984 Eigenvalues --- 0.08112 0.08721 0.08898 0.09079 0.09136 Eigenvalues --- 0.09707 0.10084 0.11372 0.12013 0.14842 Eigenvalues --- 0.16319 0.17630 0.19429 0.21166 0.24209 Eigenvalues --- 0.26811 0.31385 0.33163 0.34072 0.34308 Eigenvalues --- 0.35228 0.35753 0.36067 0.37356 0.38034 Eigenvalues --- 0.38469 0.39668 0.40054 0.41179 0.42677 Eigenvalues --- 0.45255 0.46148 0.50312 0.53347 0.56618 Eigenvalues --- 0.66737 0.95609 0.98139 Eigenvectors required to have negative eigenvalues: R7 A26 A22 R3 R5 1 0.32418 0.29852 0.29799 0.29207 -0.23903 R13 D51 D41 D45 R1 1 -0.23848 -0.21942 0.21936 0.19311 -0.18890 RFO step: Lambda0=3.046532861D-07 Lambda=-1.63407220D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11640884 RMS(Int)= 0.00553147 Iteration 2 RMS(Cart)= 0.00783810 RMS(Int)= 0.00174709 Iteration 3 RMS(Cart)= 0.00003818 RMS(Int)= 0.00174701 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00174701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63360 0.00076 0.00000 -0.00697 -0.00767 2.62594 R2 2.08280 0.00002 0.00000 0.00043 0.00043 2.08323 R3 4.58777 -0.00004 0.00000 -0.16907 -0.16880 4.41897 R4 2.81489 0.00020 0.00000 -0.00599 -0.00575 2.80914 R5 2.63441 0.00054 0.00000 -0.00179 -0.00259 2.63182 R6 2.08297 0.00002 0.00000 -0.00061 -0.00061 2.08236 R7 4.57507 0.00006 0.00000 0.05213 0.05191 4.62697 R8 2.81512 0.00019 0.00000 -0.00369 -0.00418 2.81093 R9 2.63944 0.00000 0.00000 -0.00023 -0.00181 2.63763 R10 2.07770 0.00003 0.00000 0.00055 0.00055 2.07825 R11 2.07788 0.00002 0.00000 0.00002 0.00002 2.07790 R12 2.06545 -0.00023 0.00000 -0.00133 -0.00036 2.06509 R13 2.66506 -0.00009 0.00000 0.00247 0.00461 2.66967 R14 2.81252 -0.00005 0.00000 -0.01032 -0.01022 2.80230 R15 2.06472 -0.00004 0.00000 -0.00364 -0.00237 2.06235 R16 2.81189 -0.00002 0.00000 0.00711 0.00711 2.81900 R17 2.30657 -0.00032 0.00000 0.00167 0.00167 2.30824 R18 2.66532 -0.00070 0.00000 0.03165 0.03153 2.69684 R19 2.30668 -0.00016 0.00000 0.00306 0.00306 2.30974 R20 2.66356 0.00001 0.00000 -0.01188 -0.01206 2.65150 R21 2.12817 0.00001 0.00000 0.00085 0.00085 2.12902 R22 2.12412 0.00002 0.00000 -0.00260 -0.00260 2.12152 R23 2.87668 -0.00006 0.00000 0.00702 0.00662 2.88330 R24 2.12822 0.00001 0.00000 -0.00061 -0.00061 2.12762 R25 2.12385 -0.00001 0.00000 0.00124 0.00124 2.12509 A1 2.10398 -0.00011 0.00000 0.00277 0.00228 2.10626 A2 1.44379 -0.00008 0.00000 0.09993 0.09780 1.54159 A3 2.08896 0.00017 0.00000 -0.02814 -0.02764 2.06132 A4 1.42052 -0.00001 0.00000 -0.06745 -0.06448 1.35604 A5 2.02242 -0.00008 0.00000 0.00592 0.00477 2.02719 A6 2.20020 0.00009 0.00000 0.01426 0.01178 2.21197 A7 2.10233 -0.00001 0.00000 0.00619 0.00623 2.10855 A8 1.45237 -0.00006 0.00000 -0.12176 -0.12242 1.32995 A9 2.08787 0.00009 0.00000 0.00595 0.00734 2.09521 A10 1.41477 0.00004 0.00000 0.06461 0.06732 1.48209 A11 2.02258 -0.00006 0.00000 0.00349 0.00144 2.02402 A12 2.20278 -0.00002 0.00000 0.02781 0.02222 2.22500 A13 2.06162 -0.00008 0.00000 0.00263 0.00126 2.06288 A14 2.10777 0.00006 0.00000 -0.00303 -0.00232 2.10545 A15 2.10117 0.00002 0.00000 -0.00008 0.00039 2.10155 A16 2.06262 -0.00017 0.00000 0.00481 0.00360 2.06622 A17 2.10735 0.00010 0.00000 0.00001 0.00063 2.10798 A18 2.10069 0.00007 0.00000 -0.00458 -0.00419 2.09650 A19 2.19842 0.00009 0.00000 -0.02243 -0.02212 2.17631 A20 2.10091 -0.00004 0.00000 0.04400 0.04204 2.14295 A21 1.86722 -0.00007 0.00000 0.01410 0.01354 1.88076 A22 1.10939 0.00009 0.00000 -0.00790 -0.01351 1.09588 A23 2.19701 0.00008 0.00000 0.02253 0.02504 2.22205 A24 1.86752 -0.00009 0.00000 -0.00930 -0.00962 1.85790 A25 2.10221 0.00003 0.00000 -0.02348 -0.02514 2.07706 A26 1.10757 0.00008 0.00000 0.02931 0.02352 1.13109 A27 2.35333 0.00009 0.00000 0.00036 0.00019 2.35352 A28 1.90293 0.00016 0.00000 -0.01124 -0.01096 1.89197 A29 2.02691 -0.00025 0.00000 0.01093 0.01073 2.03765 A30 2.35343 0.00001 0.00000 -0.00674 -0.00683 2.34659 A31 1.90349 -0.00003 0.00000 0.00751 0.00770 1.91119 A32 2.02627 0.00002 0.00000 -0.00077 -0.00087 2.02540 A33 1.88344 0.00002 0.00000 -0.00106 -0.00091 1.88252 A34 1.87255 0.00009 0.00000 -0.01780 -0.01658 1.85597 A35 1.92538 -0.00010 0.00000 0.03076 0.03175 1.95713 A36 1.98265 -0.00013 0.00000 0.00638 0.00299 1.98564 A37 1.85491 -0.00003 0.00000 0.00684 0.00635 1.86125 A38 1.90510 0.00001 0.00000 0.00122 0.00331 1.90841 A39 1.91824 0.00018 0.00000 -0.02724 -0.02737 1.89088 A40 1.98048 0.00011 0.00000 -0.00214 -0.00540 1.97508 A41 1.87196 0.00002 0.00000 0.00996 0.01065 1.88261 A42 1.92487 -0.00004 0.00000 -0.00436 -0.00302 1.92186 A43 1.90459 0.00000 0.00000 -0.00413 -0.00156 1.90303 A44 1.92109 -0.00009 0.00000 0.00627 0.00568 1.92677 A45 1.85594 -0.00001 0.00000 -0.00585 -0.00634 1.84960 D1 2.94832 0.00001 0.00000 0.02199 0.02065 2.96897 D2 -0.02449 0.00001 0.00000 0.02084 0.02081 -0.00367 D3 1.63084 0.00005 0.00000 0.03919 0.03578 1.66662 D4 -1.34196 0.00005 0.00000 0.03804 0.03594 -1.30602 D5 -0.59641 -0.00006 0.00000 -0.03196 -0.03230 -0.62870 D6 2.71397 -0.00006 0.00000 -0.03311 -0.03213 2.68184 D7 -1.93403 -0.00005 0.00000 0.14074 0.13895 -1.79508 D8 2.21079 0.00003 0.00000 0.14721 0.14929 2.36008 D9 0.18911 0.00013 0.00000 0.18681 0.18860 0.37770 D10 -1.54020 0.00008 0.00000 0.10714 0.10650 -1.43370 D11 2.72960 0.00012 0.00000 0.09296 0.09188 2.82148 D12 0.56690 0.00007 0.00000 0.10031 0.10105 0.66795 D13 1.21646 0.00000 0.00000 0.05540 0.05581 1.27227 D14 -0.79692 0.00004 0.00000 0.04122 0.04119 -0.75573 D15 -2.95962 -0.00001 0.00000 0.04856 0.05036 -2.90926 D16 2.93518 -0.00003 0.00000 -0.02398 -0.02186 2.91332 D17 0.92180 0.00001 0.00000 -0.03816 -0.03648 0.88532 D18 -1.24091 -0.00004 0.00000 -0.03082 -0.02731 -1.26821 D19 -2.95020 -0.00001 0.00000 0.03129 0.03262 -2.91758 D20 0.02196 0.00000 0.00000 0.02807 0.02825 0.05021 D21 -1.63363 0.00001 0.00000 0.02889 0.03138 -1.60224 D22 1.33853 0.00002 0.00000 0.02567 0.02702 1.36555 D23 0.60174 -0.00004 0.00000 -0.01295 -0.01222 0.58952 D24 -2.70928 -0.00003 0.00000 -0.01616 -0.01659 -2.72587 D25 1.92461 0.00005 0.00000 0.13913 0.13879 2.06340 D26 -2.22278 0.00005 0.00000 0.16189 0.15777 -2.06500 D27 -0.20465 0.00000 0.00000 0.21877 0.21769 0.01304 D28 -0.57942 -0.00004 0.00000 0.08382 0.08254 -0.49688 D29 1.52529 0.00005 0.00000 0.08417 0.08455 1.60984 D30 -2.74388 0.00003 0.00000 0.08051 0.08137 -2.66251 D31 2.95440 -0.00007 0.00000 0.04095 0.03877 2.99317 D32 -1.22408 0.00001 0.00000 0.04131 0.04079 -1.18330 D33 0.78994 -0.00001 0.00000 0.03765 0.03760 0.82754 D34 1.24191 -0.00007 0.00000 -0.06722 -0.07151 1.17040 D35 -2.93657 0.00002 0.00000 -0.06687 -0.06950 -3.00607 D36 -0.92255 0.00000 0.00000 -0.07053 -0.07268 -0.99523 D37 -0.00055 0.00002 0.00000 -0.00854 -0.00843 -0.00898 D38 2.97292 0.00002 0.00000 -0.00693 -0.00811 2.96481 D39 -2.97338 0.00000 0.00000 -0.00503 -0.00380 -2.97717 D40 0.00010 0.00000 0.00000 -0.00343 -0.00348 -0.00339 D41 -1.94555 0.00002 0.00000 0.00185 0.00709 -1.93846 D42 1.76312 0.00007 0.00000 -0.08397 -0.08017 1.68296 D43 0.00374 0.00003 0.00000 -0.13798 -0.13718 -0.13344 D44 -2.63283 -0.00002 0.00000 -0.10866 -0.10820 -2.74103 D45 2.63945 -0.00001 0.00000 -0.05143 -0.05104 2.58841 D46 0.00288 -0.00006 0.00000 -0.02210 -0.02206 -0.01918 D47 -0.46004 0.00000 0.00000 0.06461 0.06708 -0.39296 D48 2.67779 0.00004 0.00000 0.07882 0.08205 2.75984 D49 -3.12967 0.00000 0.00000 0.00633 0.00505 -3.12462 D50 0.00816 0.00004 0.00000 0.02054 0.02002 0.02818 D51 1.94660 -0.00001 0.00000 -0.01317 -0.01683 1.92976 D52 -1.76151 0.00002 0.00000 -0.03994 -0.04249 -1.80400 D53 3.12611 0.00003 0.00000 0.01827 0.01909 -3.13799 D54 -0.01303 0.00007 0.00000 0.01660 0.01687 0.00384 D55 0.45659 -0.00004 0.00000 0.02999 0.02824 0.48483 D56 -2.68255 0.00000 0.00000 0.02832 0.02603 -2.65653 D57 -0.01632 0.00000 0.00000 -0.01005 -0.00923 -0.02555 D58 3.12230 0.00004 0.00000 0.00116 0.00264 3.12495 D59 0.01813 -0.00004 0.00000 -0.00364 -0.00437 0.01376 D60 -3.12153 -0.00001 0.00000 -0.00495 -0.00612 -3.12765 D61 0.00751 0.00000 0.00000 -0.12015 -0.12053 -0.11302 D62 -2.07867 -0.00010 0.00000 -0.12851 -0.12944 -2.20811 D63 2.17402 -0.00004 0.00000 -0.12262 -0.12410 2.04992 D64 2.09619 0.00003 0.00000 -0.13775 -0.13732 1.95887 D65 0.01002 -0.00007 0.00000 -0.14611 -0.14624 -0.13622 D66 -2.02047 0.00000 0.00000 -0.14022 -0.14090 -2.16137 D67 -2.15907 0.00010 0.00000 -0.14421 -0.14315 -2.30222 D68 2.03794 0.00000 0.00000 -0.15257 -0.15207 1.88587 D69 0.00745 0.00006 0.00000 -0.14668 -0.14673 -0.13928 Item Value Threshold Converged? Maximum Force 0.000764 0.000015 NO RMS Force 0.000124 0.000010 NO Maximum Displacement 0.451917 0.000060 NO RMS Displacement 0.117511 0.000040 NO Predicted change in Energy=-4.975530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.160150 5.769581 -2.185604 2 6 0 -4.356587 3.502085 -1.293942 3 6 0 -5.153034 4.481205 -1.882677 4 6 0 -4.534775 5.643863 -2.345450 5 1 0 -2.609447 6.589004 -2.676070 6 1 0 -4.752068 2.491019 -1.105239 7 1 0 -6.205549 4.275575 -2.126420 8 1 0 -5.097605 6.360745 -2.960571 9 6 0 -3.451643 3.098472 -3.233132 10 1 0 -4.430077 2.853962 -3.653949 11 6 0 -2.692195 4.239896 -3.573998 12 1 0 -2.901920 4.962046 -4.364916 13 6 0 -2.514793 2.066525 -2.726747 14 6 0 -1.273019 3.915809 -3.248079 15 8 0 -0.215160 4.522010 -3.333965 16 8 0 -2.632915 0.920287 -2.321571 17 8 0 -1.196536 2.613155 -2.732360 18 6 0 -2.544729 5.212803 -0.952303 19 1 0 -2.689992 5.988037 -0.147813 20 1 0 -1.437027 5.066255 -1.061334 21 6 0 -3.161347 3.892728 -0.499335 22 1 0 -3.477513 3.985402 0.577267 23 1 0 -2.393449 3.071637 -0.526798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714418 0.000000 3 C 2.392335 1.392699 0.000000 4 C 1.389587 2.392621 1.395771 0.000000 5 H 1.102399 3.806816 3.397371 2.170136 0.000000 6 H 3.801364 1.101939 2.173942 3.394963 4.883833 7 H 3.392641 2.170245 1.099764 2.170639 4.311150 8 H 2.168820 3.390973 2.167395 1.099577 2.514750 9 C 2.883940 2.177679 2.574958 2.905198 3.633653 10 H 3.502798 2.448489 2.511572 3.083291 4.268663 11 C 2.118150 2.917742 2.995751 2.622129 2.516234 12 H 2.338418 3.698436 3.385297 2.685021 2.363204 13 C 3.797624 2.739702 3.674704 4.125902 4.523753 14 C 2.850717 3.673992 4.151929 3.799996 3.042895 15 O 3.398254 4.727933 5.146892 4.571082 3.230774 16 O 4.879766 3.269976 4.384491 5.092133 5.679839 17 O 3.757359 3.584015 4.457067 4.525344 4.219818 18 C 1.486532 2.515175 2.864278 2.467176 2.206692 19 H 2.102704 3.204857 3.368512 2.889860 2.599949 20 H 2.174351 3.320326 3.850402 3.402738 2.510120 21 C 2.523110 1.487482 2.495347 2.891526 3.508942 22 H 3.304160 2.123156 3.017369 3.522864 4.256346 23 H 3.258584 2.151211 3.382396 3.809084 4.127699 6 7 8 9 10 6 H 0.000000 7 H 2.517947 0.000000 8 H 4.305397 2.504253 0.000000 9 C 2.566717 3.192864 3.664138 0.000000 10 H 2.594481 2.739822 3.636468 1.092797 0.000000 11 C 3.660112 3.800054 3.265010 1.412728 2.224284 12 H 4.489379 4.049206 2.957968 2.248564 2.699030 13 C 2.795512 4.343037 5.016564 1.482912 2.268937 14 C 4.327306 5.071233 4.548388 2.326944 3.355484 15 O 5.447539 6.115852 5.230548 3.537153 4.544260 16 O 2.904732 4.905074 6.006796 2.499149 2.957046 17 O 3.912065 5.312345 5.414319 2.360469 3.370920 18 C 3.507684 3.957089 3.445009 3.239610 4.051859 19 H 4.171086 4.382528 3.721172 4.295218 5.014311 20 H 4.198007 4.949584 4.322341 3.556340 4.535884 21 C 2.205063 3.472916 3.987215 2.861602 3.555321 22 H 2.586213 3.851792 4.558865 3.912346 4.482268 23 H 2.496957 4.305852 4.904482 2.905983 3.738223 11 12 13 14 15 11 C 0.000000 12 H 1.091347 0.000000 13 C 2.339411 3.349255 0.000000 14 C 1.491750 2.235007 2.287715 0.000000 15 O 2.504577 2.911214 3.418541 1.222260 0.000000 16 O 3.548505 4.536898 1.221467 3.417732 4.454535 17 O 2.364664 3.330295 1.427108 1.403112 2.229070 18 C 2.800282 3.440406 3.612286 2.927461 3.402411 19 H 3.846394 4.345289 4.696791 3.989185 4.292504 20 H 2.927763 3.615304 3.596325 2.476343 2.637046 21 C 3.129566 4.019137 2.952019 3.334953 4.136561 22 H 4.232551 5.070534 3.940231 4.415644 5.121389 23 H 3.277118 4.308519 2.421724 3.061594 3.837799 16 17 18 19 20 16 O 0.000000 17 O 2.257816 0.000000 18 C 4.506480 3.427010 0.000000 19 H 5.514578 4.505566 1.126629 0.000000 20 H 4.495264 2.977896 1.122661 1.803919 0.000000 21 C 3.526356 3.237930 1.525777 2.176250 2.160159 22 H 4.302503 4.247299 2.171678 2.270788 2.831403 23 H 2.811914 2.550942 2.188272 2.955835 2.275736 21 22 23 21 C 0.000000 22 H 1.125886 0.000000 23 H 1.124550 1.796976 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470717 1.297029 -0.057092 2 6 0 -1.218067 -1.378105 0.327471 3 6 0 -2.204371 -0.926894 -0.546157 4 6 0 -2.328685 0.448810 -0.746560 5 1 0 -1.422851 2.370454 -0.303571 6 1 0 -0.939029 -2.443572 0.361931 7 1 0 -2.754722 -1.634276 -1.183500 8 1 0 -2.976950 0.833454 -1.547105 9 6 0 0.305431 -0.728502 -1.086478 10 1 0 -0.110697 -1.383052 -1.856288 11 6 0 0.256324 0.683006 -1.118630 12 1 0 -0.085019 1.314537 -1.940634 13 6 0 1.451669 -1.121870 -0.231828 14 6 0 1.370298 1.164317 -0.251035 15 8 0 1.783535 2.266323 0.078717 16 8 0 1.943521 -2.185201 0.113702 17 8 0 2.062775 0.063622 0.275907 18 6 0 -1.082612 0.925149 1.328858 19 1 0 -1.924374 1.265520 1.995849 20 1 0 -0.161706 1.468782 1.670564 21 6 0 -0.856840 -0.571197 1.523722 22 1 0 -1.487857 -0.928692 2.384904 23 1 0 0.209971 -0.771576 1.817617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2155430 0.8962757 0.6831796 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.5369147043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998907 0.038874 -0.000157 -0.025960 Ang= 5.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.485367910204E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009448246 -0.000629746 0.000932041 2 6 0.001181857 -0.002484302 -0.001642475 3 6 -0.003378543 0.004528222 -0.000103332 4 6 -0.012771110 0.000518915 -0.002248711 5 1 0.000189130 0.000423300 0.000400946 6 1 -0.000727735 -0.000165926 0.000534984 7 1 -0.000122260 0.000215901 0.000114861 8 1 -0.000274309 0.000274869 -0.000065918 9 6 -0.000949605 0.001340135 0.001929225 10 1 0.001902045 -0.003468337 -0.000855285 11 6 0.003524996 0.000198677 0.002065580 12 1 -0.001865057 -0.001597641 -0.003496196 13 6 0.007730908 0.002600174 -0.001610541 14 6 0.001807289 0.002342382 -0.000293107 15 8 -0.001690752 -0.000710015 -0.000179593 16 8 0.003230884 0.005098392 -0.001465364 17 8 -0.010877866 -0.009181478 0.001297147 18 6 0.002888833 -0.003902138 0.006384816 19 1 0.000679592 -0.000706823 0.000995030 20 1 0.000548387 0.002265470 -0.002611544 21 6 -0.000322352 0.002348904 0.000419210 22 1 -0.000478029 0.000112696 -0.000179396 23 1 0.000325449 0.000578371 -0.000322380 ------------------------------------------------------------------- Cartesian Forces: Max 0.012771110 RMS 0.003340125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012133786 RMS 0.001953659 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 14 21 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 --- -0.17240 0.00190 0.00257 0.00948 0.01012 Eigenvalues --- 0.01060 0.01213 0.01445 0.01563 0.01653 Eigenvalues --- 0.01913 0.02381 0.02570 0.02898 0.03435 Eigenvalues --- 0.03846 0.03873 0.04499 0.04576 0.04721 Eigenvalues --- 0.05036 0.05734 0.06265 0.06611 0.07075 Eigenvalues --- 0.08201 0.08747 0.08898 0.09094 0.09160 Eigenvalues --- 0.09768 0.10103 0.11416 0.12030 0.14832 Eigenvalues --- 0.16319 0.17598 0.19710 0.21267 0.24465 Eigenvalues --- 0.26824 0.31435 0.33158 0.34150 0.34364 Eigenvalues --- 0.35244 0.35759 0.36081 0.37342 0.38124 Eigenvalues --- 0.38458 0.39644 0.40063 0.41179 0.42705 Eigenvalues --- 0.45255 0.46248 0.50320 0.53375 0.56696 Eigenvalues --- 0.66781 0.95610 0.98236 Eigenvectors required to have negative eigenvalues: R7 A22 R3 A26 R13 1 0.32279 0.30585 0.29785 0.29216 -0.23813 R5 D41 D51 D45 R1 1 -0.23454 0.21941 -0.21737 0.19694 -0.19401 RFO step: Lambda0=3.686319151D-05 Lambda=-3.20674190D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06100451 RMS(Int)= 0.00156555 Iteration 2 RMS(Cart)= 0.00225412 RMS(Int)= 0.00054580 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00054580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62594 0.01213 0.00000 0.01536 0.01517 2.64111 R2 2.08323 0.00023 0.00000 0.00052 0.00052 2.08375 R3 4.41897 0.00248 0.00000 0.13214 0.13226 4.55123 R4 2.80914 0.00319 0.00000 0.00908 0.00918 2.81831 R5 2.63182 0.00542 0.00000 -0.00029 -0.00061 2.63121 R6 2.08236 0.00051 0.00000 0.00023 0.00023 2.08259 R7 4.62697 0.00100 0.00000 -0.01462 -0.01473 4.61224 R8 2.81093 0.00273 0.00000 0.00439 0.00426 2.81520 R9 2.63763 -0.00092 0.00000 0.00379 0.00324 2.64087 R10 2.07825 0.00005 0.00000 -0.00030 -0.00030 2.07796 R11 2.07790 0.00036 0.00000 -0.00064 -0.00064 2.07726 R12 2.06509 0.00042 0.00000 -0.00252 -0.00219 2.06290 R13 2.66967 -0.00066 0.00000 -0.00826 -0.00761 2.66206 R14 2.80230 -0.00071 0.00000 0.00440 0.00440 2.80669 R15 2.06235 0.00127 0.00000 0.00298 0.00335 2.06570 R16 2.81900 -0.00047 0.00000 0.00032 0.00034 2.81934 R17 2.30824 -0.00558 0.00000 -0.00218 -0.00218 2.30606 R18 2.69684 -0.01208 0.00000 -0.04090 -0.04094 2.65590 R19 2.30974 -0.00180 0.00000 -0.00420 -0.00420 2.30554 R20 2.65150 0.00211 0.00000 0.01645 0.01642 2.66792 R21 2.12902 0.00014 0.00000 -0.00026 -0.00026 2.12876 R22 2.12152 0.00050 0.00000 0.00114 0.00114 2.12267 R23 2.88330 -0.00148 0.00000 -0.00790 -0.00796 2.87534 R24 2.12762 -0.00003 0.00000 0.00060 0.00060 2.12821 R25 2.12509 -0.00019 0.00000 -0.00091 -0.00091 2.12419 A1 2.10626 -0.00078 0.00000 -0.00939 -0.00962 2.09664 A2 1.54159 0.00008 0.00000 -0.04314 -0.04349 1.49809 A3 2.06132 0.00100 0.00000 0.02064 0.02107 2.08240 A4 1.35604 0.00041 0.00000 0.02743 0.02823 1.38427 A5 2.02719 -0.00040 0.00000 -0.00295 -0.00325 2.02394 A6 2.21197 -0.00053 0.00000 -0.00509 -0.00587 2.20611 A7 2.10855 -0.00023 0.00000 -0.00320 -0.00325 2.10530 A8 1.32995 0.00249 0.00000 0.06937 0.06928 1.39924 A9 2.09521 0.00004 0.00000 -0.00227 -0.00138 2.09383 A10 1.48209 0.00005 0.00000 -0.03211 -0.03142 1.45067 A11 2.02402 0.00002 0.00000 0.00031 -0.00055 2.02347 A12 2.22500 -0.00229 0.00000 -0.02537 -0.02705 2.19794 A13 2.06288 -0.00052 0.00000 0.00003 -0.00047 2.06241 A14 2.10545 0.00039 0.00000 0.00154 0.00179 2.10724 A15 2.10155 0.00009 0.00000 -0.00179 -0.00159 2.09996 A16 2.06622 -0.00150 0.00000 -0.00632 -0.00668 2.05954 A17 2.10798 0.00087 0.00000 0.00064 0.00083 2.10881 A18 2.09650 0.00062 0.00000 0.00601 0.00613 2.10263 A19 2.17631 0.00137 0.00000 0.02000 0.02028 2.19659 A20 2.14295 -0.00044 0.00000 -0.02288 -0.02328 2.11967 A21 1.88076 -0.00135 0.00000 -0.00788 -0.00789 1.87287 A22 1.09588 0.00184 0.00000 0.02980 0.02799 1.12387 A23 2.22205 -0.00031 0.00000 -0.01955 -0.01884 2.20321 A24 1.85790 -0.00107 0.00000 0.00342 0.00322 1.86112 A25 2.07706 0.00106 0.00000 0.00326 0.00266 2.07972 A26 1.13109 0.00072 0.00000 -0.03055 -0.03227 1.09881 A27 2.35352 0.00161 0.00000 0.00337 0.00333 2.35685 A28 1.89197 0.00307 0.00000 0.01254 0.01254 1.90452 A29 2.03765 -0.00467 0.00000 -0.01580 -0.01583 2.02182 A30 2.34659 0.00015 0.00000 0.00564 0.00561 2.35220 A31 1.91119 -0.00105 0.00000 -0.00835 -0.00828 1.90291 A32 2.02540 0.00090 0.00000 0.00270 0.00267 2.02807 A33 1.88252 0.00039 0.00000 0.00069 0.00070 1.88322 A34 1.85597 0.00156 0.00000 0.01350 0.01377 1.86974 A35 1.95713 -0.00171 0.00000 -0.03117 -0.03083 1.92631 A36 1.98564 -0.00215 0.00000 -0.01079 -0.01156 1.97407 A37 1.86125 -0.00046 0.00000 -0.00300 -0.00312 1.85814 A38 1.90841 -0.00038 0.00000 -0.01091 -0.01024 1.89817 A39 1.89088 0.00317 0.00000 0.04175 0.04155 1.93242 A40 1.97508 0.00288 0.00000 0.01309 0.01223 1.98731 A41 1.88261 -0.00049 0.00000 -0.01112 -0.01095 1.87166 A42 1.92186 -0.00119 0.00000 -0.00073 -0.00034 1.92151 A43 1.90303 -0.00081 0.00000 -0.00582 -0.00497 1.89806 A44 1.92677 -0.00119 0.00000 -0.00504 -0.00535 1.92142 A45 1.84960 0.00067 0.00000 0.00918 0.00904 1.85864 D1 2.96897 0.00021 0.00000 -0.00153 -0.00169 2.96727 D2 -0.00367 0.00021 0.00000 -0.00437 -0.00422 -0.00790 D3 1.66662 -0.00047 0.00000 -0.00880 -0.00996 1.65665 D4 -1.30602 -0.00048 0.00000 -0.01164 -0.01249 -1.31851 D5 -0.62870 -0.00032 0.00000 0.01808 0.01814 -0.61056 D6 2.68184 -0.00032 0.00000 0.01524 0.01562 2.69746 D7 -1.79508 -0.00171 0.00000 -0.07365 -0.07391 -1.86899 D8 2.36008 -0.00081 0.00000 -0.07111 -0.07045 2.28963 D9 0.37770 -0.00055 0.00000 -0.08670 -0.08613 0.29157 D10 -1.43370 0.00063 0.00000 -0.03314 -0.03328 -1.46698 D11 2.82148 0.00115 0.00000 -0.02118 -0.02141 2.80008 D12 0.66795 -0.00007 0.00000 -0.04398 -0.04363 0.62432 D13 1.27227 0.00000 0.00000 -0.01645 -0.01625 1.25602 D14 -0.75573 0.00052 0.00000 -0.00449 -0.00438 -0.76011 D15 -2.90926 -0.00070 0.00000 -0.02729 -0.02660 -2.93586 D16 2.91332 -0.00004 0.00000 0.01582 0.01642 2.92974 D17 0.88532 0.00048 0.00000 0.02778 0.02830 0.91361 D18 -1.26821 -0.00074 0.00000 0.00498 0.00607 -1.26214 D19 -2.91758 -0.00054 0.00000 -0.01357 -0.01319 -2.93077 D20 0.05021 -0.00076 0.00000 -0.01517 -0.01511 0.03510 D21 -1.60224 0.00131 0.00000 -0.00468 -0.00412 -1.60636 D22 1.36555 0.00109 0.00000 -0.00629 -0.00604 1.35951 D23 0.58952 -0.00001 0.00000 0.00276 0.00299 0.59251 D24 -2.72587 -0.00023 0.00000 0.00116 0.00107 -2.72480 D25 2.06340 0.00015 0.00000 -0.07293 -0.07339 1.99000 D26 -2.06500 -0.00078 0.00000 -0.08365 -0.08496 -2.14996 D27 0.01304 -0.00146 0.00000 -0.11806 -0.11803 -0.10500 D28 -0.49688 -0.00097 0.00000 -0.02964 -0.03007 -0.52695 D29 1.60984 -0.00050 0.00000 -0.03639 -0.03625 1.57359 D30 -2.66251 -0.00061 0.00000 -0.03205 -0.03178 -2.69429 D31 2.99317 -0.00041 0.00000 -0.01339 -0.01407 2.97910 D32 -1.18330 0.00005 0.00000 -0.02014 -0.02026 -1.20355 D33 0.82754 -0.00005 0.00000 -0.01580 -0.01579 0.81176 D34 1.17040 0.00110 0.00000 0.05039 0.04886 1.21926 D35 -3.00607 0.00157 0.00000 0.04364 0.04268 -2.96339 D36 -0.99523 0.00146 0.00000 0.04798 0.04715 -0.94808 D37 -0.00898 -0.00034 0.00000 -0.00277 -0.00280 -0.01178 D38 2.96481 -0.00031 0.00000 -0.00047 -0.00080 2.96400 D39 -2.97717 -0.00015 0.00000 -0.00151 -0.00124 -2.97841 D40 -0.00339 -0.00012 0.00000 0.00078 0.00076 -0.00263 D41 -1.93846 0.00103 0.00000 0.01374 0.01539 -1.92307 D42 1.68296 0.00253 0.00000 0.04537 0.04662 1.72958 D43 -0.13344 0.00057 0.00000 0.01531 0.01565 -0.11778 D44 -2.74103 0.00090 0.00000 0.03768 0.03762 -2.70341 D45 2.58841 -0.00064 0.00000 -0.01727 -0.01691 2.57150 D46 -0.01918 -0.00031 0.00000 0.00511 0.00506 -0.01412 D47 -0.39296 -0.00033 0.00000 -0.01808 -0.01737 -0.41034 D48 2.75984 -0.00034 0.00000 -0.03174 -0.03089 2.72896 D49 -3.12462 0.00032 0.00000 0.00122 0.00087 -3.12375 D50 0.02818 0.00031 0.00000 -0.01245 -0.01264 0.01554 D51 1.92976 -0.00007 0.00000 0.03430 0.03305 1.96281 D52 -1.80400 -0.00106 0.00000 0.00831 0.00764 -1.79637 D53 -3.13799 -0.00037 0.00000 0.00407 0.00423 -3.13376 D54 0.00384 0.00035 0.00000 0.00453 0.00453 0.00837 D55 0.48483 0.00036 0.00000 0.03255 0.03220 0.51703 D56 -2.65653 0.00108 0.00000 0.03302 0.03250 -2.62402 D57 -0.02555 -0.00008 0.00000 0.01516 0.01538 -0.01017 D58 3.12495 -0.00013 0.00000 0.00421 0.00467 3.12962 D59 0.01376 -0.00017 0.00000 -0.01230 -0.01242 0.00133 D60 -3.12765 0.00040 0.00000 -0.01193 -0.01218 -3.13984 D61 -0.11302 0.00037 0.00000 0.04842 0.04818 -0.06484 D62 -2.20811 -0.00032 0.00000 0.05808 0.05763 -2.15048 D63 2.04992 0.00002 0.00000 0.05323 0.05263 2.10255 D64 1.95887 0.00071 0.00000 0.05102 0.05122 2.01009 D65 -0.13622 0.00002 0.00000 0.06067 0.06067 -0.07555 D66 -2.16137 0.00035 0.00000 0.05583 0.05567 -2.10570 D67 -2.30222 0.00170 0.00000 0.06457 0.06495 -2.23727 D68 1.88587 0.00101 0.00000 0.07423 0.07441 1.96028 D69 -0.13928 0.00134 0.00000 0.06938 0.06940 -0.06988 Item Value Threshold Converged? Maximum Force 0.012134 0.000015 NO RMS Force 0.001954 0.000010 NO Maximum Displacement 0.272618 0.000060 NO RMS Displacement 0.061008 0.000040 NO Predicted change in Energy=-1.810831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.145285 5.761056 -2.157104 2 6 0 -4.409182 3.522199 -1.297052 3 6 0 -5.178087 4.522121 -1.886672 4 6 0 -4.528456 5.674285 -2.337748 5 1 0 -2.573607 6.570359 -2.640946 6 1 0 -4.835960 2.523928 -1.107696 7 1 0 -6.232322 4.342956 -2.142844 8 1 0 -5.063299 6.410624 -2.954253 9 6 0 -3.424607 3.067961 -3.212747 10 1 0 -4.389795 2.751752 -3.612872 11 6 0 -2.713766 4.224169 -3.590005 12 1 0 -2.975223 4.907019 -4.402573 13 6 0 -2.432024 2.082128 -2.713904 14 6 0 -1.275032 3.953911 -3.302146 15 8 0 -0.240606 4.589572 -3.422115 16 8 0 -2.488652 0.940507 -2.286518 17 8 0 -1.148206 2.650910 -2.773666 18 6 0 -2.529823 5.167127 -0.935347 19 1 0 -2.619343 5.932177 -0.113357 20 1 0 -1.430836 4.997584 -1.094121 21 6 0 -3.213078 3.883992 -0.486028 22 1 0 -3.557696 4.011008 0.578602 23 1 0 -2.476648 3.034757 -0.483892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711016 0.000000 3 C 2.395909 1.392377 0.000000 4 C 1.397614 2.393481 1.397488 0.000000 5 H 1.102674 3.803507 3.398165 2.171707 0.000000 6 H 3.799821 1.102062 2.171781 3.395929 4.882899 7 H 3.397207 2.170910 1.099607 2.171079 4.312265 8 H 2.176273 3.393698 2.172406 1.099241 2.514407 9 C 2.906056 2.201274 2.635858 2.962606 3.649376 10 H 3.567068 2.440694 2.595260 3.191609 4.338771 11 C 2.145096 2.936806 3.010481 2.638955 2.534752 12 H 2.408409 3.690288 3.366083 2.695317 2.455876 13 C 3.788572 2.826735 3.765467 4.176136 4.491056 14 C 2.841608 3.745620 4.190497 3.804539 2.994876 15 O 3.377838 4.799188 5.171156 4.553912 3.158582 16 O 4.866786 3.366395 4.496766 5.154812 5.641637 17 O 3.747196 3.684223 4.530798 4.555975 4.172704 18 C 1.491387 2.523611 2.886929 2.493687 2.209082 19 H 2.117261 3.226864 3.417612 2.942640 2.607311 20 H 2.156886 3.329938 3.859546 3.405845 2.484394 21 C 2.514052 1.489737 2.496052 2.892098 3.502736 22 H 3.273658 2.117083 2.994075 3.494848 4.228971 23 H 3.267938 2.152561 3.387893 3.822801 4.142797 6 7 8 9 10 6 H 0.000000 7 H 2.515993 0.000000 8 H 4.309044 2.510030 0.000000 9 C 2.592128 3.263981 3.731691 0.000000 10 H 2.554774 2.843909 3.778191 1.091639 0.000000 11 C 3.681899 3.806392 3.271860 1.408699 2.231055 12 H 4.471877 4.004153 2.952714 2.236015 2.696260 13 C 2.924722 4.458668 5.071218 1.485238 2.255971 14 C 4.420483 5.105885 4.528513 2.326708 3.353130 15 O 5.544430 6.131723 5.176243 3.535109 4.541997 16 O 3.067034 5.060867 6.082504 2.501994 2.941797 17 O 4.048593 5.395294 5.431023 2.355573 3.349975 18 C 3.512047 3.980680 3.469981 3.223924 4.057422 19 H 4.185482 4.438249 3.777899 4.296324 5.049376 20 H 4.208804 4.958088 4.318745 3.491009 4.488130 21 C 2.206806 3.474410 3.987395 2.854058 3.527574 22 H 2.586305 3.830155 4.528362 3.909141 4.454949 23 H 2.493278 4.309130 4.918325 2.889010 3.678415 11 12 13 14 15 11 C 0.000000 12 H 1.093120 0.000000 13 C 2.331366 3.335667 0.000000 14 C 1.491930 2.238303 2.277768 0.000000 15 O 2.505639 2.922362 3.404578 1.220039 0.000000 16 O 3.540083 4.521909 1.220314 3.403671 4.433844 17 O 2.364853 3.328867 1.405444 1.411803 2.236657 18 C 2.823157 3.505381 3.562310 2.940770 3.429009 19 H 3.874698 4.424361 4.649818 3.986111 4.290554 20 H 2.910931 3.652285 3.482235 2.447223 2.646257 21 C 3.162230 4.054933 2.969881 3.419273 4.237221 22 H 4.258514 5.094528 3.978482 4.502668 5.229107 23 H 3.334496 4.371499 2.425376 3.198637 4.006306 16 17 18 19 20 16 O 0.000000 17 O 2.227013 0.000000 18 C 4.437531 3.408758 0.000000 19 H 5.445776 4.473052 1.126491 0.000000 20 H 4.358975 2.899591 1.123266 1.802196 0.000000 21 C 3.525715 3.319258 1.521565 2.164825 2.187751 22 H 4.333561 4.346632 2.164526 2.247265 2.880081 23 H 2.763239 2.674913 2.180285 2.924500 2.306251 21 22 23 21 C 0.000000 22 H 1.126203 0.000000 23 H 1.124071 1.802949 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420618 1.327086 0.029825 2 6 0 -1.321994 -1.374233 0.236610 3 6 0 -2.279325 -0.817062 -0.607068 4 6 0 -2.327834 0.574888 -0.721495 5 1 0 -1.313921 2.409271 -0.152875 6 1 0 -1.112413 -2.455880 0.210995 7 1 0 -2.864711 -1.450813 -1.288843 8 1 0 -2.948771 1.049359 -1.494570 9 6 0 0.310509 -0.721927 -1.088169 10 1 0 -0.080582 -1.381930 -1.864776 11 6 0 0.280028 0.686278 -1.109738 12 1 0 -0.042589 1.312859 -1.945337 13 6 0 1.454617 -1.126061 -0.231651 14 6 0 1.402327 1.151076 -0.243560 15 8 0 1.830335 2.241763 0.096597 16 8 0 1.941555 -2.190655 0.112871 17 8 0 2.085502 0.026304 0.267661 18 6 0 -1.026354 0.852136 1.387475 19 1 0 -1.816986 1.208777 2.106286 20 1 0 -0.064228 1.335937 1.706811 21 6 0 -0.924986 -0.662981 1.483936 22 1 0 -1.609297 -1.020118 2.304000 23 1 0 0.116142 -0.961944 1.784285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207364 0.8785905 0.6745220 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4049646184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 -0.017039 0.001388 0.011914 Ang= -2.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500335998863E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001840199 0.001237484 0.000283834 2 6 0.001036540 0.000528361 -0.000246139 3 6 0.000120931 0.000557289 -0.001115152 4 6 0.002323112 -0.000359547 0.000936147 5 1 0.000160541 -0.000220060 0.000293947 6 1 0.000132010 0.000003632 -0.000126609 7 1 -0.000073243 0.000050505 0.000050684 8 1 0.000070723 -0.000040855 0.000051244 9 6 -0.002102315 0.000665721 0.001329034 10 1 0.000491169 -0.001239672 -0.000359578 11 6 0.002699474 -0.000771608 -0.001257600 12 1 -0.001484750 0.000541924 0.000508704 13 6 -0.002382980 -0.000881470 0.000071609 14 6 -0.000346461 -0.001033030 0.000931498 15 8 0.000260078 -0.000341343 -0.000164848 16 8 -0.001053879 -0.001767946 0.000626928 17 8 0.003402517 0.004312038 -0.000890089 18 6 -0.001951246 0.000888853 -0.001346951 19 1 0.000638382 0.000299958 -0.000165762 20 1 -0.000325679 -0.000817575 -0.000085541 21 6 0.000183589 -0.001017875 0.000352503 22 1 0.000005226 -0.000607814 0.000221893 23 1 0.000036459 0.000013027 0.000100244 ------------------------------------------------------------------- Cartesian Forces: Max 0.004312038 RMS 0.001135828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004114677 RMS 0.000605035 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 9 10 12 14 15 16 18 19 21 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17359 0.00078 0.00614 0.00880 0.00968 Eigenvalues --- 0.01094 0.01140 0.01452 0.01586 0.01676 Eigenvalues --- 0.01953 0.02397 0.02608 0.02833 0.03453 Eigenvalues --- 0.03844 0.03871 0.04494 0.04573 0.04720 Eigenvalues --- 0.05047 0.05736 0.06280 0.06708 0.07064 Eigenvalues --- 0.08156 0.08719 0.08917 0.09103 0.09145 Eigenvalues --- 0.09773 0.10097 0.11495 0.12082 0.14897 Eigenvalues --- 0.16319 0.17655 0.20055 0.21384 0.24949 Eigenvalues --- 0.26849 0.31441 0.33191 0.34160 0.34443 Eigenvalues --- 0.35241 0.35761 0.36078 0.37355 0.38149 Eigenvalues --- 0.38466 0.39668 0.40078 0.41260 0.42743 Eigenvalues --- 0.45275 0.46292 0.50550 0.53465 0.56868 Eigenvalues --- 0.66902 0.95628 0.98383 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R13 1 0.32629 0.29923 0.29659 0.29492 -0.23725 R5 D41 D51 D45 R1 1 -0.23372 0.21781 -0.21746 0.19670 -0.19125 RFO step: Lambda0=1.326500762D-06 Lambda=-1.18753268D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08187689 RMS(Int)= 0.00299343 Iteration 2 RMS(Cart)= 0.00392250 RMS(Int)= 0.00061938 Iteration 3 RMS(Cart)= 0.00000879 RMS(Int)= 0.00061937 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64111 -0.00243 0.00000 -0.01398 -0.01398 2.62712 R2 2.08375 -0.00021 0.00000 -0.00092 -0.00092 2.08283 R3 4.55123 -0.00017 0.00000 0.09980 0.09988 4.65111 R4 2.81831 -0.00111 0.00000 -0.00726 -0.00739 2.81092 R5 2.63121 0.00060 0.00000 0.00651 0.00662 2.63783 R6 2.08259 -0.00008 0.00000 0.00016 0.00016 2.08275 R7 4.61224 -0.00041 0.00000 -0.04863 -0.04870 4.56354 R8 2.81520 -0.00061 0.00000 -0.00181 -0.00209 2.81311 R9 2.64087 -0.00024 0.00000 -0.00080 -0.00069 2.64018 R10 2.07796 0.00005 0.00000 -0.00013 -0.00013 2.07782 R11 2.07726 -0.00009 0.00000 0.00077 0.00077 2.07803 R12 2.06290 -0.00025 0.00000 0.00091 0.00127 2.06417 R13 2.66206 0.00108 0.00000 0.00466 0.00515 2.66721 R14 2.80669 0.00004 0.00000 0.00592 0.00600 2.81269 R15 2.06570 0.00064 0.00000 0.00036 0.00047 2.06617 R16 2.81934 -0.00001 0.00000 -0.00663 -0.00666 2.81268 R17 2.30606 0.00192 0.00000 0.00111 0.00111 2.30717 R18 2.65590 0.00411 0.00000 0.02721 0.02717 2.68308 R19 2.30554 0.00006 0.00000 0.00213 0.00213 2.30767 R20 2.66792 -0.00173 0.00000 -0.01924 -0.01935 2.64857 R21 2.12876 0.00003 0.00000 -0.00109 -0.00109 2.12767 R22 2.12267 -0.00018 0.00000 0.00311 0.00311 2.12577 R23 2.87534 0.00036 0.00000 0.00298 0.00247 2.87781 R24 2.12821 0.00014 0.00000 0.00055 0.00055 2.12876 R25 2.12419 0.00001 0.00000 0.00056 0.00056 2.12475 A1 2.09664 0.00024 0.00000 0.00674 0.00718 2.10382 A2 1.49809 0.00020 0.00000 -0.06468 -0.06568 1.43241 A3 2.08240 -0.00010 0.00000 0.01524 0.01407 2.09646 A4 1.38427 0.00026 0.00000 0.05267 0.05380 1.43806 A5 2.02394 -0.00004 0.00000 -0.00519 -0.00532 2.01862 A6 2.20611 -0.00058 0.00000 -0.02051 -0.02115 2.18495 A7 2.10530 0.00025 0.00000 -0.00035 0.00029 2.10559 A8 1.39924 0.00028 0.00000 0.06599 0.06524 1.46448 A9 2.09383 -0.00016 0.00000 -0.00450 -0.00525 2.08858 A10 1.45067 -0.00042 0.00000 -0.06077 -0.05997 1.39070 A11 2.02347 -0.00009 0.00000 -0.00178 -0.00182 2.02165 A12 2.19794 0.00024 0.00000 0.01089 0.00953 2.20747 A13 2.06241 0.00000 0.00000 -0.00128 -0.00182 2.06059 A14 2.10724 0.00003 0.00000 0.00088 0.00113 2.10837 A15 2.09996 -0.00001 0.00000 0.00264 0.00277 2.10274 A16 2.05954 0.00033 0.00000 0.00385 0.00319 2.06273 A17 2.10881 -0.00019 0.00000 -0.00172 -0.00140 2.10741 A18 2.10263 -0.00015 0.00000 -0.00332 -0.00308 2.09955 A19 2.19659 -0.00017 0.00000 0.01192 0.01173 2.20832 A20 2.11967 0.00009 0.00000 -0.02967 -0.03039 2.08928 A21 1.87287 -0.00001 0.00000 -0.00523 -0.00553 1.86735 A22 1.12387 -0.00119 0.00000 -0.00876 -0.01080 1.11307 A23 2.20321 -0.00060 0.00000 -0.00914 -0.00893 2.19428 A24 1.86112 0.00045 0.00000 0.00625 0.00629 1.86741 A25 2.07972 0.00041 0.00000 0.01895 0.01843 2.09815 A26 1.09881 -0.00039 0.00000 -0.00908 -0.01092 1.08790 A27 2.35685 -0.00061 0.00000 -0.00487 -0.00497 2.35188 A28 1.90452 -0.00100 0.00000 -0.00614 -0.00599 1.89853 A29 2.02182 0.00161 0.00000 0.01100 0.01091 2.03272 A30 2.35220 0.00022 0.00000 -0.00020 -0.00022 2.35199 A31 1.90291 0.00034 0.00000 0.00503 0.00501 1.90792 A32 2.02807 -0.00056 0.00000 -0.00482 -0.00484 2.02324 A33 1.88322 0.00022 0.00000 0.00033 0.00032 1.88355 A34 1.86974 -0.00046 0.00000 0.00512 0.00517 1.87491 A35 1.92631 0.00008 0.00000 -0.00267 -0.00199 1.92432 A36 1.97407 0.00087 0.00000 0.01614 0.01404 1.98812 A37 1.85814 0.00013 0.00000 -0.01384 -0.01395 1.84418 A38 1.89817 0.00023 0.00000 0.02217 0.02263 1.92080 A39 1.93242 -0.00087 0.00000 -0.02704 -0.02652 1.90590 A40 1.98731 -0.00088 0.00000 -0.01152 -0.01358 1.97373 A41 1.87166 0.00029 0.00000 0.00492 0.00558 1.87724 A42 1.92151 0.00014 0.00000 0.00246 0.00310 1.92461 A43 1.89806 0.00034 0.00000 0.01505 0.01582 1.91388 A44 1.92142 0.00044 0.00000 0.00141 0.00188 1.92330 A45 1.85864 -0.00031 0.00000 -0.01219 -0.01251 1.84613 D1 2.96727 -0.00014 0.00000 -0.01715 -0.01796 2.94931 D2 -0.00790 -0.00001 0.00000 -0.00889 -0.00912 -0.01702 D3 1.65665 -0.00051 0.00000 -0.03760 -0.03854 1.61812 D4 -1.31851 -0.00038 0.00000 -0.02933 -0.02970 -1.34821 D5 -0.61056 0.00009 0.00000 0.02484 0.02453 -0.58603 D6 2.69746 0.00022 0.00000 0.03311 0.03337 2.73082 D7 -1.86899 -0.00030 0.00000 -0.07779 -0.07832 -1.94731 D8 2.28963 -0.00044 0.00000 -0.09139 -0.09047 2.19916 D9 0.29157 -0.00050 0.00000 -0.12042 -0.11923 0.17234 D10 -1.46698 -0.00053 0.00000 -0.13806 -0.13830 -1.60528 D11 2.80008 -0.00047 0.00000 -0.12312 -0.12361 2.67647 D12 0.62432 -0.00003 0.00000 -0.09743 -0.09751 0.52681 D13 1.25602 -0.00024 0.00000 -0.09512 -0.09504 1.16098 D14 -0.76011 -0.00018 0.00000 -0.08018 -0.08035 -0.84046 D15 -2.93586 0.00026 0.00000 -0.05449 -0.05425 -2.99011 D16 2.92974 -0.00024 0.00000 -0.03893 -0.03821 2.89153 D17 0.91361 -0.00018 0.00000 -0.02398 -0.02352 0.89009 D18 -1.26214 0.00026 0.00000 0.00171 0.00258 -1.25956 D19 -2.93077 -0.00001 0.00000 -0.01440 -0.01378 -2.94455 D20 0.03510 0.00014 0.00000 0.00029 0.00040 0.03550 D21 -1.60636 -0.00041 0.00000 -0.04450 -0.04348 -1.64984 D22 1.35951 -0.00027 0.00000 -0.02982 -0.02930 1.33021 D23 0.59251 -0.00001 0.00000 0.00606 0.00654 0.59905 D24 -2.72480 0.00014 0.00000 0.02074 0.02071 -2.70409 D25 1.99000 -0.00031 0.00000 -0.09206 -0.09147 1.89853 D26 -2.14996 0.00000 0.00000 -0.09201 -0.09296 -2.24292 D27 -0.10500 -0.00037 0.00000 -0.13742 -0.13788 -0.24287 D28 -0.52695 0.00012 0.00000 -0.08018 -0.08006 -0.60701 D29 1.57359 0.00021 0.00000 -0.06498 -0.06479 1.50880 D30 -2.69429 0.00008 0.00000 -0.07542 -0.07491 -2.76920 D31 2.97910 0.00005 0.00000 -0.06098 -0.06119 2.91791 D32 -1.20355 0.00014 0.00000 -0.04579 -0.04592 -1.24947 D33 0.81176 0.00001 0.00000 -0.05622 -0.05604 0.75571 D34 1.21926 0.00055 0.00000 0.01796 0.01719 1.23645 D35 -2.96339 0.00064 0.00000 0.03315 0.03245 -2.93094 D36 -0.94808 0.00051 0.00000 0.02272 0.02233 -0.92575 D37 -0.01178 0.00014 0.00000 0.02357 0.02368 0.01190 D38 2.96400 0.00001 0.00000 0.01549 0.01505 2.97905 D39 -2.97841 -0.00001 0.00000 0.00913 0.00972 -2.96869 D40 -0.00263 -0.00014 0.00000 0.00105 0.00109 -0.00154 D41 -1.92307 -0.00068 0.00000 -0.02213 -0.02056 -1.94363 D42 1.72958 -0.00046 0.00000 0.03858 0.03951 1.76908 D43 -0.11778 0.00078 0.00000 0.11192 0.11218 -0.00560 D44 -2.70341 0.00012 0.00000 0.07562 0.07589 -2.62752 D45 2.57150 0.00062 0.00000 0.05128 0.05130 2.62280 D46 -0.01412 -0.00004 0.00000 0.01499 0.01500 0.00088 D47 -0.41034 -0.00021 0.00000 -0.04674 -0.04583 -0.45616 D48 2.72896 -0.00014 0.00000 -0.05680 -0.05550 2.67346 D49 -3.12375 0.00002 0.00000 -0.00201 -0.00251 -3.12626 D50 0.01554 0.00009 0.00000 -0.01206 -0.01218 0.00336 D51 1.96281 0.00005 0.00000 0.00268 0.00122 1.96403 D52 -1.79637 0.00074 0.00000 0.03799 0.03694 -1.75943 D53 -3.13376 -0.00009 0.00000 -0.00161 -0.00135 -3.13511 D54 0.00837 -0.00005 0.00000 -0.01341 -0.01329 -0.00492 D55 0.51703 -0.00030 0.00000 -0.02459 -0.02516 0.49187 D56 -2.62402 -0.00026 0.00000 -0.03638 -0.03710 -2.66113 D57 -0.01017 -0.00013 0.00000 0.00342 0.00373 -0.00644 D58 3.12962 -0.00008 0.00000 -0.00449 -0.00396 3.12565 D59 0.00133 0.00011 0.00000 0.00598 0.00568 0.00701 D60 -3.13984 0.00014 0.00000 -0.00335 -0.00375 3.13960 D61 -0.06484 0.00017 0.00000 0.11890 0.11877 0.05393 D62 -2.15048 0.00013 0.00000 0.10950 0.10944 -2.04104 D63 2.10255 0.00005 0.00000 0.11470 0.11430 2.21685 D64 2.01009 0.00030 0.00000 0.15032 0.15045 2.16054 D65 -0.07555 0.00025 0.00000 0.14093 0.14112 0.06558 D66 -2.10570 0.00017 0.00000 0.14613 0.14598 -1.95972 D67 -2.23727 0.00010 0.00000 0.13131 0.13154 -2.10572 D68 1.96028 0.00005 0.00000 0.12191 0.12222 2.08249 D69 -0.06988 -0.00002 0.00000 0.12712 0.12707 0.05720 Item Value Threshold Converged? Maximum Force 0.004115 0.000015 NO RMS Force 0.000605 0.000010 NO Maximum Displacement 0.334784 0.000060 NO RMS Displacement 0.081953 0.000040 NO Predicted change in Energy=-8.207380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.126682 5.762819 -2.123281 2 6 0 -4.437299 3.527932 -1.326806 3 6 0 -5.177941 4.549586 -1.923589 4 6 0 -4.500709 5.703342 -2.326275 5 1 0 -2.526860 6.565220 -2.582821 6 1 0 -4.883212 2.533637 -1.161686 7 1 0 -6.227941 4.391043 -2.208799 8 1 0 -5.012584 6.463361 -2.934207 9 6 0 -3.412897 3.043582 -3.173322 10 1 0 -4.345571 2.634997 -3.568704 11 6 0 -2.755603 4.213199 -3.611588 12 1 0 -3.092731 4.871178 -4.417107 13 6 0 -2.363654 2.122042 -2.658322 14 6 0 -1.301121 4.012110 -3.367885 15 8 0 -0.298141 4.685338 -3.546901 16 8 0 -2.365281 0.997379 -2.183211 17 8 0 -1.097780 2.751340 -2.790397 18 6 0 -2.518046 5.102121 -0.937691 19 1 0 -2.469384 5.867351 -0.113230 20 1 0 -1.450674 4.820424 -1.154003 21 6 0 -3.274811 3.869234 -0.461844 22 1 0 -3.666028 4.043431 0.580074 23 1 0 -2.576582 2.991436 -0.383410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710500 0.000000 3 C 2.391542 1.395879 0.000000 4 C 1.390214 2.394863 1.397123 0.000000 5 H 1.102185 3.801641 3.394938 2.169039 0.000000 6 H 3.799695 1.102146 2.175181 3.398472 4.881157 7 H 3.392181 2.174690 1.099537 2.172386 4.308706 8 H 2.169098 3.395797 2.170536 1.099648 2.512503 9 C 2.928952 2.166475 2.635387 2.995856 3.679089 10 H 3.654889 2.414923 2.657987 3.313977 4.441434 11 C 2.180385 2.918548 2.971569 2.630200 2.577341 12 H 2.461262 3.627965 3.266367 2.654520 2.560194 13 C 3.758157 2.837158 3.788537 4.183656 4.446816 14 C 2.818989 3.773068 4.171883 3.765977 2.938901 15 O 3.344892 4.837462 5.144514 4.493088 3.070927 16 O 4.826256 3.380885 4.538352 5.169779 5.584501 17 O 3.691950 3.727945 4.542330 4.528758 4.078117 18 C 1.487476 2.512571 2.890040 2.494110 2.201634 19 H 2.117374 3.289123 3.514283 3.008446 2.566945 20 H 2.153279 3.258884 3.815513 3.384742 2.498802 21 C 2.523486 1.488632 2.494290 2.888405 3.510886 22 H 3.248895 2.120563 2.968232 3.449473 4.202504 23 H 3.318182 2.154087 3.401037 3.851159 4.196644 6 7 8 9 10 6 H 0.000000 7 H 2.520854 0.000000 8 H 4.312923 2.509544 0.000000 9 C 2.543335 3.266562 3.782996 0.000000 10 H 2.468414 2.911419 3.937494 1.092313 0.000000 11 C 3.653720 3.749210 3.258225 1.411424 2.240661 12 H 4.389498 3.864802 2.901701 2.233745 2.699982 13 C 2.959308 4.503682 5.093132 1.488413 2.240516 14 C 4.459212 5.075493 4.468967 2.331416 3.347454 15 O 5.598388 6.086021 5.075700 3.540711 4.537187 16 O 3.121470 5.141766 6.119572 2.502952 2.919406 17 O 4.126692 5.417142 5.396801 2.364700 3.341772 18 C 3.498756 3.985558 3.473006 3.168026 4.043362 19 H 4.247290 4.549466 3.844607 4.269432 5.090038 20 H 4.124533 4.911135 4.307618 3.329436 4.357443 21 C 2.204666 3.470608 3.982704 2.837761 3.510335 22 H 2.606672 3.802900 4.474310 3.892526 4.433715 23 H 2.477061 4.315480 4.949236 2.913032 3.660938 11 12 13 14 15 11 C 0.000000 12 H 1.093368 0.000000 13 C 2.331369 3.344044 0.000000 14 C 1.488404 2.246939 2.281406 0.000000 15 O 2.503242 2.932837 3.409752 1.221168 0.000000 16 O 3.540355 4.530541 1.220901 3.409471 4.442270 17 O 2.357915 3.334626 1.419823 1.401563 2.225325 18 C 2.827780 3.534110 3.444601 2.928289 3.451038 19 H 3.880289 4.461421 4.529460 3.924225 4.231022 20 H 2.848032 3.653324 3.221456 2.361570 2.659425 21 C 3.210729 4.084257 2.950831 3.515813 4.363962 22 H 4.292753 5.097612 3.984360 4.602190 5.365317 23 H 3.456283 4.480017 2.444670 3.402304 4.250680 16 17 18 19 20 16 O 0.000000 17 O 2.247579 0.000000 18 C 4.292267 3.312981 0.000000 19 H 5.292663 4.331056 1.125913 0.000000 20 H 4.063428 2.661471 1.124911 1.793609 0.000000 21 C 3.469567 3.378063 1.522870 2.182365 2.170558 22 H 4.313481 4.430064 2.177682 2.288954 2.918653 23 H 2.694474 2.835152 2.183036 2.890567 2.281815 21 22 23 21 C 0.000000 22 H 1.126494 0.000000 23 H 1.124368 1.794961 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353709 1.360259 0.168289 2 6 0 -1.389730 -1.349309 0.107012 3 6 0 -2.312754 -0.659375 -0.680704 4 6 0 -2.296584 0.737098 -0.641249 5 1 0 -1.183092 2.446693 0.095061 6 1 0 -1.236703 -2.432673 -0.025769 7 1 0 -2.926384 -1.189234 -1.423462 8 1 0 -2.897414 1.319207 -1.354956 9 6 0 0.288204 -0.705470 -1.102792 10 1 0 -0.060531 -1.354515 -1.909187 11 6 0 0.292624 0.705947 -1.102751 12 1 0 -0.051412 1.345430 -1.920159 13 6 0 1.418679 -1.143984 -0.239598 14 6 0 1.426557 1.137408 -0.240555 15 8 0 1.879169 2.216547 0.108521 16 8 0 1.875567 -2.225700 0.094683 17 8 0 2.079443 0.005948 0.267301 18 6 0 -0.931636 0.726689 1.446189 19 1 0 -1.598842 1.129542 2.258732 20 1 0 0.109650 1.054224 1.717978 21 6 0 -0.989655 -0.794984 1.429391 22 1 0 -1.739668 -1.154022 2.189365 23 1 0 -0.001008 -1.224696 1.748965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2184849 0.8831988 0.6764599 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6570870611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999545 -0.025884 -0.001631 0.015422 Ang= -3.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499966041771E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002546931 -0.000005897 -0.000967878 2 6 -0.002045516 0.000459668 -0.000884735 3 6 0.000367431 -0.001726497 0.001900121 4 6 -0.003310807 -0.000291426 -0.001060171 5 1 0.000187842 -0.000053294 -0.000484082 6 1 -0.000675528 0.000263549 0.000446391 7 1 0.000266173 -0.000073277 -0.000161464 8 1 -0.000176085 0.000144650 0.000110924 9 6 0.002187937 0.000950554 -0.000250378 10 1 -0.000436883 0.000812077 -0.000564110 11 6 -0.000615328 -0.002176316 -0.001353584 12 1 -0.000312945 0.000724174 0.001719657 13 6 0.004438058 0.001589443 -0.000452921 14 6 -0.000402494 0.003650421 -0.001297348 15 8 0.000397668 0.001016592 -0.001147964 16 8 0.001625476 0.003395461 -0.000995410 17 8 -0.006019108 -0.009588828 0.003752681 18 6 0.002636020 -0.001553710 0.002209962 19 1 -0.001435511 -0.000738784 0.000671095 20 1 0.000464078 0.000830105 0.000110817 21 6 0.000197570 0.001204027 0.000020928 22 1 -0.000173035 0.000872377 -0.000560325 23 1 0.000288057 0.000294930 -0.000762205 ------------------------------------------------------------------- Cartesian Forces: Max 0.009588828 RMS 0.001975224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007531538 RMS 0.001105008 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 9 10 12 16 18 19 22 26 27 28 29 30 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 --- -0.17256 0.00236 0.00457 0.00813 0.01026 Eigenvalues --- 0.01096 0.01172 0.01523 0.01586 0.01689 Eigenvalues --- 0.01953 0.02391 0.02522 0.02821 0.03447 Eigenvalues --- 0.03860 0.03887 0.04483 0.04582 0.04721 Eigenvalues --- 0.05033 0.05749 0.06290 0.06717 0.07045 Eigenvalues --- 0.08103 0.08628 0.08944 0.09100 0.09140 Eigenvalues --- 0.09638 0.10061 0.11565 0.12036 0.14935 Eigenvalues --- 0.16322 0.17613 0.20437 0.21367 0.25641 Eigenvalues --- 0.26843 0.31456 0.33254 0.34163 0.34464 Eigenvalues --- 0.35228 0.35766 0.36077 0.37365 0.38124 Eigenvalues --- 0.38472 0.39687 0.40073 0.41323 0.42792 Eigenvalues --- 0.45278 0.46360 0.50985 0.53455 0.56886 Eigenvalues --- 0.66885 0.95713 0.98469 Eigenvectors required to have negative eigenvalues: R7 R3 A26 A22 R13 1 0.32669 0.30310 0.29382 0.29003 -0.23701 R5 D41 D51 D45 R1 1 -0.23509 0.21720 -0.21627 0.19685 -0.19129 RFO step: Lambda0=1.529991221D-05 Lambda=-8.27536953D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02238264 RMS(Int)= 0.00033078 Iteration 2 RMS(Cart)= 0.00037763 RMS(Int)= 0.00004636 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62712 0.00352 0.00000 0.00804 0.00806 2.63518 R2 2.08283 0.00027 0.00000 -0.00011 -0.00011 2.08271 R3 4.65111 0.00016 0.00000 -0.05284 -0.05282 4.59829 R4 2.81092 0.00197 0.00000 0.00430 0.00428 2.81520 R5 2.63783 -0.00233 0.00000 -0.00296 -0.00293 2.63490 R6 2.08275 0.00010 0.00000 0.00028 0.00028 2.08303 R7 4.56354 0.00028 0.00000 0.00993 0.00992 4.57346 R8 2.81311 0.00096 0.00000 0.00229 0.00226 2.81537 R9 2.64018 -0.00001 0.00000 -0.00095 -0.00089 2.63929 R10 2.07782 -0.00020 0.00000 -0.00018 -0.00018 2.07765 R11 2.07803 0.00012 0.00000 -0.00021 -0.00021 2.07782 R12 2.06417 0.00093 0.00000 0.00118 0.00119 2.06536 R13 2.66721 -0.00194 0.00000 -0.00246 -0.00246 2.66475 R14 2.81269 0.00004 0.00000 0.00040 0.00039 2.81309 R15 2.06617 -0.00086 0.00000 -0.00149 -0.00151 2.06466 R16 2.81268 -0.00015 0.00000 -0.00096 -0.00095 2.81172 R17 2.30717 -0.00352 0.00000 -0.00065 -0.00065 2.30651 R18 2.68308 -0.00753 0.00000 -0.02244 -0.02245 2.66063 R19 2.30767 0.00106 0.00000 -0.00114 -0.00114 2.30653 R20 2.64857 0.00520 0.00000 0.01881 0.01881 2.66738 R21 2.12767 -0.00007 0.00000 0.00029 0.00029 2.12796 R22 2.12577 0.00021 0.00000 -0.00142 -0.00142 2.12435 R23 2.87781 -0.00097 0.00000 -0.00149 -0.00155 2.87626 R24 2.12876 -0.00032 0.00000 -0.00067 -0.00067 2.12809 R25 2.12475 -0.00010 0.00000 -0.00082 -0.00082 2.12393 A1 2.10382 0.00002 0.00000 -0.00018 -0.00011 2.10371 A2 1.43241 -0.00034 0.00000 0.01048 0.01046 1.44287 A3 2.09646 -0.00025 0.00000 -0.00632 -0.00648 2.08998 A4 1.43806 -0.00019 0.00000 -0.01589 -0.01587 1.42220 A5 2.01862 0.00019 0.00000 0.00322 0.00327 2.02189 A6 2.18495 0.00069 0.00000 0.01374 0.01379 2.19875 A7 2.10559 -0.00062 0.00000 -0.00355 -0.00350 2.10209 A8 1.46448 -0.00015 0.00000 -0.00950 -0.00952 1.45496 A9 2.08858 0.00031 0.00000 -0.00116 -0.00126 2.08732 A10 1.39070 0.00055 0.00000 0.02108 0.02110 1.41180 A11 2.02165 0.00026 0.00000 0.00114 0.00114 2.02278 A12 2.20747 -0.00053 0.00000 -0.00304 -0.00307 2.20440 A13 2.06059 0.00006 0.00000 0.00073 0.00067 2.06126 A14 2.10837 -0.00005 0.00000 -0.00009 -0.00006 2.10831 A15 2.10274 -0.00003 0.00000 -0.00151 -0.00149 2.10124 A16 2.06273 -0.00014 0.00000 -0.00033 -0.00041 2.06232 A17 2.10741 0.00017 0.00000 -0.00013 -0.00010 2.10731 A18 2.09955 0.00001 0.00000 0.00148 0.00151 2.10106 A19 2.20832 -0.00003 0.00000 -0.00670 -0.00669 2.20164 A20 2.08928 -0.00019 0.00000 0.00784 0.00783 2.09711 A21 1.86735 0.00028 0.00000 -0.00059 -0.00057 1.86677 A22 1.11307 0.00165 0.00000 -0.00330 -0.00338 1.10969 A23 2.19428 0.00068 0.00000 0.00345 0.00342 2.19770 A24 1.86741 -0.00052 0.00000 0.00031 0.00031 1.86772 A25 2.09815 -0.00004 0.00000 0.00224 0.00220 2.10034 A26 1.08790 0.00109 0.00000 0.01808 0.01804 1.10594 A27 2.35188 0.00102 0.00000 0.00105 0.00104 2.35292 A28 1.89853 0.00179 0.00000 0.00583 0.00582 1.90435 A29 2.03272 -0.00280 0.00000 -0.00680 -0.00681 2.02591 A30 2.35199 -0.00055 0.00000 0.00172 0.00170 2.35368 A31 1.90792 -0.00111 0.00000 -0.00539 -0.00540 1.90251 A32 2.02324 0.00166 0.00000 0.00378 0.00375 2.02699 A33 1.88355 -0.00044 0.00000 -0.00021 -0.00021 1.88333 A34 1.87491 0.00107 0.00000 0.00118 0.00110 1.87601 A35 1.92432 0.00004 0.00000 0.00026 0.00032 1.92464 A36 1.98812 -0.00144 0.00000 -0.00614 -0.00639 1.98173 A37 1.84418 -0.00004 0.00000 0.00969 0.00971 1.85390 A38 1.92080 -0.00063 0.00000 -0.01537 -0.01537 1.90543 A39 1.90590 0.00108 0.00000 0.01119 0.01131 1.91721 A40 1.97373 0.00149 0.00000 0.00761 0.00743 1.98116 A41 1.87724 -0.00065 0.00000 -0.00491 -0.00484 1.87240 A42 1.92461 -0.00013 0.00000 -0.00001 0.00006 1.92467 A43 1.91388 -0.00052 0.00000 -0.00735 -0.00731 1.90657 A44 1.92330 -0.00097 0.00000 -0.00488 -0.00481 1.91849 A45 1.84613 0.00072 0.00000 0.00960 0.00957 1.85570 D1 2.94931 0.00005 0.00000 -0.00252 -0.00257 2.94674 D2 -0.01702 -0.00015 0.00000 -0.00925 -0.00926 -0.02628 D3 1.61812 0.00050 0.00000 0.00971 0.00966 1.62778 D4 -1.34821 0.00030 0.00000 0.00299 0.00297 -1.34524 D5 -0.58603 -0.00004 0.00000 -0.01142 -0.01144 -0.59747 D6 2.73082 -0.00024 0.00000 -0.01814 -0.01812 2.71270 D7 -1.94731 0.00024 0.00000 0.01225 0.01223 -1.93508 D8 2.19916 0.00009 0.00000 0.01105 0.01105 2.21020 D9 0.17234 -0.00015 0.00000 0.01579 0.01587 0.18821 D10 -1.60528 0.00082 0.00000 0.05846 0.05845 -1.54684 D11 2.67647 0.00026 0.00000 0.04620 0.04615 2.72261 D12 0.52681 -0.00014 0.00000 0.03577 0.03570 0.56251 D13 1.16098 0.00070 0.00000 0.04937 0.04937 1.21035 D14 -0.84046 0.00014 0.00000 0.03711 0.03707 -0.80338 D15 -2.99011 -0.00026 0.00000 0.02668 0.02663 -2.96348 D16 2.89153 0.00100 0.00000 0.03851 0.03855 2.93008 D17 0.89009 0.00044 0.00000 0.02625 0.02625 0.91634 D18 -1.25956 0.00004 0.00000 0.01582 0.01581 -1.24376 D19 -2.94455 -0.00020 0.00000 -0.00765 -0.00758 -2.95213 D20 0.03550 -0.00035 0.00000 -0.01378 -0.01375 0.02175 D21 -1.64984 0.00053 0.00000 0.01241 0.01246 -1.63739 D22 1.33021 0.00038 0.00000 0.00628 0.00629 1.33649 D23 0.59905 -0.00010 0.00000 0.00228 0.00232 0.60137 D24 -2.70409 -0.00026 0.00000 -0.00385 -0.00384 -2.70793 D25 1.89853 0.00060 0.00000 0.02134 0.02132 1.91985 D26 -2.24292 -0.00013 0.00000 0.01520 0.01518 -2.22774 D27 -0.24287 0.00051 0.00000 0.03159 0.03160 -0.21127 D28 -0.60701 -0.00022 0.00000 0.02230 0.02237 -0.58464 D29 1.50880 -0.00037 0.00000 0.01447 0.01448 1.52328 D30 -2.76920 0.00006 0.00000 0.02314 0.02318 -2.74603 D31 2.91791 0.00007 0.00000 0.03279 0.03285 2.95076 D32 -1.24947 -0.00009 0.00000 0.02496 0.02496 -1.22451 D33 0.75571 0.00034 0.00000 0.03362 0.03365 0.78937 D34 1.23645 -0.00058 0.00000 0.00477 0.00479 1.24123 D35 -2.93094 -0.00073 0.00000 -0.00306 -0.00309 -2.93403 D36 -0.92575 -0.00030 0.00000 0.00561 0.00560 -0.92016 D37 0.01190 -0.00016 0.00000 -0.00945 -0.00944 0.00246 D38 2.97905 0.00006 0.00000 -0.00292 -0.00294 2.97611 D39 -2.96869 0.00000 0.00000 -0.00348 -0.00344 -2.97212 D40 -0.00154 0.00021 0.00000 0.00305 0.00306 0.00152 D41 -1.94363 0.00070 0.00000 -0.00311 -0.00305 -1.94668 D42 1.76908 0.00048 0.00000 -0.00453 -0.00448 1.76460 D43 -0.00560 0.00031 0.00000 0.01077 0.01079 0.00519 D44 -2.62752 0.00015 0.00000 -0.00132 -0.00131 -2.62883 D45 2.62280 0.00040 0.00000 0.01463 0.01467 2.63747 D46 0.00088 0.00024 0.00000 0.00255 0.00257 0.00345 D47 -0.45616 -0.00009 0.00000 -0.00882 -0.00881 -0.46497 D48 2.67346 -0.00006 0.00000 -0.00013 -0.00009 2.67337 D49 -3.12626 -0.00021 0.00000 -0.00750 -0.00752 -3.13378 D50 0.00336 -0.00019 0.00000 0.00119 0.00119 0.00455 D51 1.96403 -0.00111 0.00000 -0.01625 -0.01630 1.94773 D52 -1.75943 -0.00101 0.00000 -0.00315 -0.00316 -1.76258 D53 -3.13511 -0.00030 0.00000 -0.01844 -0.01843 3.12965 D54 -0.00492 -0.00019 0.00000 -0.00546 -0.00545 -0.01037 D55 0.49187 -0.00071 0.00000 -0.03020 -0.03020 0.46167 D56 -2.66113 -0.00060 0.00000 -0.01723 -0.01722 -2.67835 D57 -0.00644 0.00007 0.00000 -0.00461 -0.00461 -0.01105 D58 3.12565 0.00012 0.00000 0.00233 0.00232 3.12797 D59 0.00701 0.00007 0.00000 0.00620 0.00619 0.01320 D60 3.13960 0.00014 0.00000 0.01643 0.01644 -3.12714 D61 0.05393 -0.00036 0.00000 -0.03943 -0.03947 0.01446 D62 -2.04104 -0.00016 0.00000 -0.03306 -0.03307 -2.07410 D63 2.21685 -0.00017 0.00000 -0.03759 -0.03764 2.17922 D64 2.16054 -0.00043 0.00000 -0.05338 -0.05336 2.10718 D65 0.06558 -0.00022 0.00000 -0.04702 -0.04696 0.01862 D66 -1.95972 -0.00024 0.00000 -0.05155 -0.05153 -2.01125 D67 -2.10572 -0.00021 0.00000 -0.04394 -0.04396 -2.14968 D68 2.08249 -0.00001 0.00000 -0.03758 -0.03756 2.04494 D69 0.05720 -0.00002 0.00000 -0.04211 -0.04213 0.01507 Item Value Threshold Converged? Maximum Force 0.007532 0.000015 NO RMS Force 0.001105 0.000010 NO Maximum Displacement 0.113766 0.000060 NO RMS Displacement 0.022360 0.000040 NO Predicted change in Energy=-4.256273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.127561 5.762815 -2.130441 2 6 0 -4.430558 3.525049 -1.325888 3 6 0 -5.177551 4.544262 -1.915264 4 6 0 -4.506400 5.697389 -2.328166 5 1 0 -2.531967 6.562740 -2.599554 6 1 0 -4.879851 2.534194 -1.148703 7 1 0 -6.229014 4.383047 -2.193132 8 1 0 -5.023913 6.455290 -2.933761 9 6 0 -3.414230 3.048600 -3.180068 10 1 0 -4.351959 2.659233 -3.584519 11 6 0 -2.743929 4.213171 -3.607761 12 1 0 -3.074497 4.888360 -4.400575 13 6 0 -2.375762 2.113609 -2.666873 14 6 0 -1.292621 3.994805 -3.363082 15 8 0 -0.280030 4.650475 -3.548920 16 8 0 -2.389480 0.988897 -2.192963 17 8 0 -1.110676 2.720282 -2.784404 18 6 0 -2.521568 5.120387 -0.930696 19 1 0 -2.529587 5.880179 -0.099625 20 1 0 -1.441102 4.876890 -1.123139 21 6 0 -3.259306 3.870451 -0.472391 22 1 0 -3.643299 4.029034 0.574313 23 1 0 -2.546674 3.002941 -0.419393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711587 0.000000 3 C 2.394500 1.394330 0.000000 4 C 1.394479 2.393612 1.396652 0.000000 5 H 1.102125 3.801899 3.397296 2.172755 0.000000 6 H 3.802410 1.102294 2.171776 3.396528 4.883309 7 H 3.395099 2.173182 1.099443 2.170974 4.310962 8 H 2.172785 3.394649 2.170938 1.099536 2.516552 9 C 2.924185 2.167466 2.635533 2.989090 3.669409 10 H 3.639466 2.420171 2.649782 3.291302 4.418132 11 C 2.175097 2.919790 2.982731 2.635635 2.565518 12 H 2.433310 3.626461 3.273837 2.645705 2.518247 13 C 3.764262 2.830652 3.784575 4.183040 4.452381 14 C 2.830596 3.770607 4.182195 3.781298 2.951820 15 O 3.370136 4.841006 5.163896 4.521998 3.103107 16 O 4.831042 3.368958 4.526706 5.164255 5.590468 17 O 3.708436 3.714369 4.541120 4.538971 4.101063 18 C 1.489741 2.519033 2.890595 2.495078 2.205805 19 H 2.120274 3.265586 3.477489 2.984560 2.591435 20 H 2.154916 3.287161 3.833947 3.394312 2.492363 21 C 2.519430 1.489829 2.493103 2.887360 3.507458 22 H 3.253871 2.117674 2.969408 3.457273 4.210481 23 H 3.298791 2.154843 3.396294 3.839791 4.174384 6 7 8 9 10 6 H 0.000000 7 H 2.515816 0.000000 8 H 4.310705 2.508982 0.000000 9 C 2.557167 3.267690 3.775882 0.000000 10 H 2.495497 2.903589 3.909611 1.092942 0.000000 11 C 3.664436 3.765083 3.267981 1.410124 2.236297 12 H 4.401826 3.883185 2.899489 2.233780 2.695712 13 C 2.958411 4.496925 5.092557 1.488622 2.246138 14 C 4.461511 5.087975 4.490083 2.330241 3.345495 15 O 5.603395 6.107380 5.112749 3.539105 4.532871 16 O 3.111329 5.124673 6.113139 2.503371 2.928784 17 O 4.113007 5.414035 5.411655 2.360234 3.339136 18 C 3.506768 3.985295 3.472170 3.185722 4.055908 19 H 4.221365 4.506655 3.818997 4.276630 5.083308 20 H 4.160994 4.930807 4.313494 3.386272 4.410157 21 C 2.206613 3.470284 3.981655 2.833894 3.513727 22 H 2.594685 3.803945 4.483235 3.887043 4.435588 23 H 2.489042 4.313985 4.937355 2.894143 3.659947 11 12 13 14 15 11 C 0.000000 12 H 1.092570 0.000000 13 C 2.330017 3.345624 0.000000 14 C 1.487900 2.247201 2.279649 0.000000 15 O 2.503097 2.931032 3.406727 1.220565 0.000000 16 O 3.538817 4.533057 1.220555 3.407016 4.437967 17 O 2.360964 3.342030 1.407945 1.411517 2.236091 18 C 2.835342 3.521311 3.475095 2.948516 3.478564 19 H 3.889971 4.447337 4.560863 3.966721 4.297710 20 H 2.882920 3.661925 3.300368 2.411943 2.698845 21 C 3.195875 4.062133 2.946675 3.498487 4.353108 22 H 4.281649 5.080501 3.972504 4.585842 5.357128 23 H 3.416029 4.436576 2.423074 3.349888 4.200712 16 17 18 19 20 16 O 0.000000 17 O 2.232227 0.000000 18 C 4.322034 3.344750 0.000000 19 H 5.322249 4.382498 1.126067 0.000000 20 H 4.142515 2.742251 1.124158 1.799713 0.000000 21 C 3.467032 3.359301 1.522052 2.170358 2.177673 22 H 4.297943 4.405450 2.171264 2.263026 2.906867 23 H 2.688240 2.781234 2.178449 2.895003 2.286752 21 22 23 21 C 0.000000 22 H 1.126139 0.000000 23 H 1.123933 1.800807 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.364355 1.360043 0.148397 2 6 0 -1.378813 -1.351350 0.119391 3 6 0 -2.309947 -0.680826 -0.672786 4 6 0 -2.303291 0.715715 -0.656470 5 1 0 -1.198820 2.445760 0.056236 6 1 0 -1.227321 -2.437198 0.005218 7 1 0 -2.920408 -1.225611 -1.407172 8 1 0 -2.909677 1.283168 -1.377075 9 6 0 0.290470 -0.701816 -1.101063 10 1 0 -0.063484 -1.343230 -1.912129 11 6 0 0.295173 0.708296 -1.097493 12 1 0 -0.059590 1.352471 -1.905509 13 6 0 1.421271 -1.141968 -0.238770 14 6 0 1.430970 1.137660 -0.237576 15 8 0 1.895330 2.214457 0.101035 16 8 0 1.875243 -2.223464 0.098915 17 8 0 2.080553 -0.007414 0.271568 18 6 0 -0.958839 0.749017 1.445136 19 1 0 -1.672830 1.121016 2.232448 20 1 0 0.060109 1.115730 1.746795 21 6 0 -0.977478 -0.772867 1.432356 22 1 0 -1.714773 -1.141384 2.199676 23 1 0 0.026823 -1.170776 1.742637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199335 0.8802151 0.6750046 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4942003203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003248 0.000850 -0.000948 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504018143666E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000269147 -0.000437722 -0.000071356 2 6 -0.000024207 -0.000175062 0.000201199 3 6 -0.000073523 0.000179686 -0.000026574 4 6 0.000365632 0.000245248 -0.000104288 5 1 -0.000037244 0.000001776 -0.000079233 6 1 0.000087190 -0.000018425 0.000035070 7 1 -0.000012294 -0.000029850 -0.000028068 8 1 0.000020921 -0.000024162 -0.000034747 9 6 -0.000147999 -0.000255531 0.000123119 10 1 0.000060203 0.000397344 -0.000039390 11 6 0.000017176 -0.000177012 -0.000195705 12 1 -0.000094517 0.000263042 0.000310377 13 6 -0.000547803 -0.000229957 0.000061511 14 6 0.000219663 -0.000642407 0.000498020 15 8 -0.000283801 -0.000492847 0.000117582 16 8 -0.000182045 -0.000366584 0.000092958 17 8 0.000869428 0.001856365 -0.000534956 18 6 0.000160673 -0.000226107 0.000066648 19 1 -0.000181245 0.000107948 -0.000137286 20 1 0.000074949 0.000248609 -0.000104602 21 6 -0.000006359 -0.000125535 -0.000143884 22 1 0.000059679 0.000058260 -0.000009703 23 1 -0.000075330 -0.000157078 0.000003307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856365 RMS 0.000329228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001260117 RMS 0.000185640 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 9 10 12 13 14 16 18 19 22 26 27 28 29 30 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17124 -0.00059 0.00592 0.00971 0.01018 Eigenvalues --- 0.01118 0.01221 0.01471 0.01579 0.01716 Eigenvalues --- 0.01959 0.02399 0.02464 0.02951 0.03433 Eigenvalues --- 0.03828 0.03895 0.04489 0.04583 0.04705 Eigenvalues --- 0.05041 0.05813 0.06253 0.06710 0.07005 Eigenvalues --- 0.08114 0.08613 0.08924 0.09105 0.09141 Eigenvalues --- 0.09641 0.10084 0.11616 0.12074 0.14953 Eigenvalues --- 0.16326 0.17645 0.20807 0.21500 0.26471 Eigenvalues --- 0.27093 0.31519 0.33277 0.34206 0.34651 Eigenvalues --- 0.35233 0.35809 0.36113 0.37398 0.38145 Eigenvalues --- 0.38506 0.39712 0.40105 0.41381 0.42773 Eigenvalues --- 0.45288 0.46409 0.51099 0.53515 0.56997 Eigenvalues --- 0.66944 0.95879 0.98558 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R13 1 0.32791 0.30965 0.29303 0.29111 -0.23747 R5 D41 D51 D45 R1 1 -0.23319 0.21883 -0.20973 0.19294 -0.18946 RFO step: Lambda0=3.999502233D-07 Lambda=-6.95955646D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07779026 RMS(Int)= 0.00324565 Iteration 2 RMS(Cart)= 0.00391366 RMS(Int)= 0.00059965 Iteration 3 RMS(Cart)= 0.00000710 RMS(Int)= 0.00059962 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63518 -0.00038 0.00000 -0.00609 -0.00577 2.62941 R2 2.08271 0.00001 0.00000 0.00124 0.00124 2.08395 R3 4.59829 -0.00040 0.00000 -0.04344 -0.04337 4.55492 R4 2.81520 -0.00013 0.00000 0.00123 0.00103 2.81623 R5 2.63490 0.00020 0.00000 -0.00344 -0.00319 2.63171 R6 2.08303 -0.00001 0.00000 0.00039 0.00039 2.08342 R7 4.57346 -0.00014 0.00000 0.07462 0.07455 4.64801 R8 2.81537 -0.00010 0.00000 -0.00021 -0.00054 2.81483 R9 2.63929 0.00002 0.00000 0.00248 0.00308 2.64237 R10 2.07765 0.00002 0.00000 0.00023 0.00023 2.07788 R11 2.07782 -0.00001 0.00000 -0.00087 -0.00087 2.07695 R12 2.06536 -0.00010 0.00000 -0.00013 -0.00002 2.06534 R13 2.66475 0.00000 0.00000 -0.00328 -0.00325 2.66150 R14 2.81309 0.00003 0.00000 -0.00273 -0.00268 2.81041 R15 2.06466 0.00008 0.00000 0.00575 0.00570 2.07035 R16 2.81172 0.00003 0.00000 0.00530 0.00523 2.81695 R17 2.30651 0.00038 0.00000 -0.00028 -0.00028 2.30623 R18 2.66063 0.00100 0.00000 0.03432 0.03438 2.69501 R19 2.30653 -0.00052 0.00000 -0.00065 -0.00065 2.30589 R20 2.66738 -0.00126 0.00000 -0.03561 -0.03563 2.63175 R21 2.12796 -0.00003 0.00000 0.00122 0.00122 2.12918 R22 2.12435 0.00004 0.00000 -0.00293 -0.00293 2.12142 R23 2.87626 0.00013 0.00000 0.00141 0.00077 2.87703 R24 2.12809 -0.00002 0.00000 -0.00054 -0.00054 2.12756 R25 2.12393 0.00007 0.00000 0.00098 0.00098 2.12491 A1 2.10371 -0.00017 0.00000 -0.00436 -0.00355 2.10016 A2 1.44287 -0.00002 0.00000 0.04103 0.04107 1.48394 A3 2.08998 0.00018 0.00000 -0.00933 -0.01102 2.07896 A4 1.42220 -0.00004 0.00000 -0.05026 -0.05002 1.37218 A5 2.02189 -0.00001 0.00000 0.00696 0.00765 2.02954 A6 2.19875 -0.00003 0.00000 0.02292 0.02269 2.22143 A7 2.10209 0.00003 0.00000 -0.00707 -0.00646 2.09563 A8 1.45496 -0.00005 0.00000 -0.02673 -0.02643 1.42853 A9 2.08732 0.00006 0.00000 0.01876 0.01729 2.10461 A10 1.41180 0.00009 0.00000 0.04320 0.04346 1.45525 A11 2.02278 -0.00006 0.00000 -0.00585 -0.00505 2.01773 A12 2.20440 -0.00010 0.00000 -0.03363 -0.03383 2.17057 A13 2.06126 -0.00002 0.00000 0.00392 0.00309 2.06435 A14 2.10831 -0.00001 0.00000 -0.00437 -0.00398 2.10433 A15 2.10124 0.00002 0.00000 -0.00098 -0.00057 2.10067 A16 2.06232 -0.00005 0.00000 -0.00814 -0.00890 2.05342 A17 2.10731 0.00001 0.00000 0.00549 0.00585 2.11316 A18 2.10106 0.00004 0.00000 0.00349 0.00388 2.10494 A19 2.20164 -0.00020 0.00000 -0.00050 -0.00008 2.20155 A20 2.09711 0.00030 0.00000 0.00281 0.00268 2.09979 A21 1.86677 -0.00011 0.00000 0.00301 0.00277 1.86954 A22 1.10969 -0.00023 0.00000 -0.00659 -0.00745 1.10224 A23 2.19770 -0.00009 0.00000 0.00063 0.00103 2.19872 A24 1.86772 0.00004 0.00000 -0.00222 -0.00254 1.86518 A25 2.10034 0.00010 0.00000 -0.00396 -0.00402 2.09632 A26 1.10594 -0.00023 0.00000 0.00554 0.00461 1.11054 A27 2.35292 -0.00009 0.00000 0.00337 0.00340 2.35632 A28 1.90435 -0.00024 0.00000 -0.00981 -0.00990 1.89445 A29 2.02591 0.00033 0.00000 0.00646 0.00649 2.03241 A30 2.35368 0.00015 0.00000 0.00002 0.00015 2.35383 A31 1.90251 0.00028 0.00000 0.00917 0.00890 1.91141 A32 2.02699 -0.00043 0.00000 -0.00918 -0.00905 2.01794 A33 1.88333 0.00003 0.00000 0.00029 0.00006 1.88339 A34 1.87601 -0.00012 0.00000 -0.02276 -0.02230 1.85371 A35 1.92464 -0.00017 0.00000 -0.01043 -0.00916 1.91548 A36 1.98173 0.00002 0.00000 -0.00734 -0.01084 1.97090 A37 1.85390 0.00003 0.00000 0.01675 0.01612 1.87002 A38 1.90543 0.00004 0.00000 -0.01126 -0.01069 1.89474 A39 1.91721 0.00020 0.00000 0.03522 0.03617 1.95338 A40 1.98116 -0.00012 0.00000 0.00318 -0.00022 1.98094 A41 1.87240 0.00007 0.00000 0.00398 0.00515 1.87755 A42 1.92467 -0.00004 0.00000 -0.00200 -0.00110 1.92357 A43 1.90657 -0.00005 0.00000 -0.00691 -0.00596 1.90061 A44 1.91849 0.00017 0.00000 0.00599 0.00707 1.92556 A45 1.85570 -0.00002 0.00000 -0.00499 -0.00549 1.85021 D1 2.94674 0.00003 0.00000 -0.01063 -0.01053 2.93621 D2 -0.02628 0.00002 0.00000 -0.01654 -0.01655 -0.04282 D3 1.62778 0.00005 0.00000 0.02186 0.02187 1.64965 D4 -1.34524 0.00004 0.00000 0.01595 0.01585 -1.32939 D5 -0.59747 0.00005 0.00000 -0.02822 -0.02788 -0.62535 D6 2.71270 0.00004 0.00000 -0.03413 -0.03390 2.67880 D7 -1.93508 -0.00015 0.00000 0.04246 0.04240 -1.89268 D8 2.21020 0.00002 0.00000 0.04519 0.04549 2.25569 D9 0.18821 0.00006 0.00000 0.06915 0.06933 0.25754 D10 -1.54684 0.00004 0.00000 0.15843 0.15847 -1.38837 D11 2.72261 0.00016 0.00000 0.15671 0.15632 2.87893 D12 0.56251 0.00001 0.00000 0.12382 0.12383 0.68634 D13 1.21035 0.00001 0.00000 0.13931 0.13951 1.34987 D14 -0.80338 0.00014 0.00000 0.13760 0.13736 -0.66602 D15 -2.96348 -0.00001 0.00000 0.10470 0.10487 -2.85861 D16 2.93008 -0.00007 0.00000 0.08964 0.09012 3.02020 D17 0.91634 0.00005 0.00000 0.08792 0.08797 1.00432 D18 -1.24376 -0.00010 0.00000 0.05503 0.05548 -1.18827 D19 -2.95213 0.00002 0.00000 -0.00941 -0.00950 -2.96163 D20 0.02175 -0.00001 0.00000 -0.01907 -0.01911 0.00264 D21 -1.63739 0.00009 0.00000 0.02697 0.02729 -1.61009 D22 1.33649 0.00006 0.00000 0.01731 0.01768 1.35417 D23 0.60137 -0.00005 0.00000 -0.02426 -0.02475 0.57663 D24 -2.70793 -0.00008 0.00000 -0.03392 -0.03436 -2.74229 D25 1.91985 0.00003 0.00000 0.04827 0.04829 1.96814 D26 -2.22774 0.00005 0.00000 0.03762 0.03763 -2.19011 D27 -0.21127 0.00002 0.00000 0.05633 0.05620 -0.15508 D28 -0.58464 0.00011 0.00000 0.12016 0.12042 -0.46422 D29 1.52328 0.00003 0.00000 0.11622 0.11636 1.63964 D30 -2.74603 0.00002 0.00000 0.11148 0.11213 -2.63390 D31 2.95076 0.00003 0.00000 0.10658 0.10645 3.05721 D32 -1.22451 -0.00006 0.00000 0.10264 0.10239 -1.12212 D33 0.78937 -0.00007 0.00000 0.09789 0.09816 0.88752 D34 1.24123 0.00001 0.00000 0.07185 0.07144 1.31267 D35 -2.93403 -0.00007 0.00000 0.06790 0.06738 -2.86665 D36 -0.92016 -0.00008 0.00000 0.06316 0.06315 -0.85701 D37 0.00246 -0.00002 0.00000 -0.02115 -0.02121 -0.01874 D38 2.97611 -0.00001 0.00000 -0.01506 -0.01501 2.96110 D39 -2.97212 0.00001 0.00000 -0.01119 -0.01127 -2.98340 D40 0.00152 0.00002 0.00000 -0.00510 -0.00508 -0.00356 D41 -1.94668 -0.00014 0.00000 0.01420 0.01487 -1.93181 D42 1.76460 -0.00010 0.00000 0.00130 0.00181 1.76641 D43 0.00519 0.00000 0.00000 -0.06441 -0.06430 -0.05911 D44 -2.62883 -0.00013 0.00000 -0.05202 -0.05200 -2.68083 D45 2.63747 0.00009 0.00000 -0.05277 -0.05251 2.58497 D46 0.00345 -0.00004 0.00000 -0.04038 -0.04021 -0.03676 D47 -0.46497 -0.00003 0.00000 0.02363 0.02387 -0.44110 D48 2.67337 -0.00001 0.00000 0.03089 0.03124 2.70461 D49 -3.13378 0.00005 0.00000 0.01399 0.01387 -3.11991 D50 0.00455 0.00007 0.00000 0.02125 0.02124 0.02580 D51 1.94773 0.00016 0.00000 0.01210 0.01163 1.95935 D52 -1.76258 0.00028 0.00000 -0.00109 -0.00148 -1.76407 D53 3.12965 -0.00001 0.00000 0.04684 0.04698 -3.10656 D54 -0.01037 -0.00001 0.00000 0.04674 0.04689 0.03653 D55 0.46167 -0.00006 0.00000 0.05684 0.05667 0.51834 D56 -2.67835 -0.00006 0.00000 0.05674 0.05659 -2.62175 D57 -0.01105 -0.00007 0.00000 0.00813 0.00819 -0.00286 D58 3.12797 -0.00006 0.00000 0.01386 0.01401 -3.14121 D59 0.01320 0.00005 0.00000 -0.03332 -0.03337 -0.02017 D60 -3.12714 0.00005 0.00000 -0.03340 -0.03344 3.12260 D61 0.01446 -0.00001 0.00000 -0.15734 -0.15699 -0.14253 D62 -2.07410 0.00001 0.00000 -0.15962 -0.15921 -2.23331 D63 2.17922 -0.00003 0.00000 -0.15302 -0.15314 2.02608 D64 2.10718 -0.00013 0.00000 -0.19895 -0.19898 1.90820 D65 0.01862 -0.00011 0.00000 -0.20123 -0.20120 -0.18258 D66 -2.01125 -0.00015 0.00000 -0.19464 -0.19513 -2.20638 D67 -2.14968 0.00004 0.00000 -0.16538 -0.16487 -2.31455 D68 2.04494 0.00006 0.00000 -0.16766 -0.16709 1.87785 D69 0.01507 0.00002 0.00000 -0.16106 -0.16101 -0.14594 Item Value Threshold Converged? Maximum Force 0.001260 0.000015 NO RMS Force 0.000186 0.000010 NO Maximum Displacement 0.363441 0.000060 NO RMS Displacement 0.077735 0.000040 NO Predicted change in Energy=-3.814757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.136842 5.763128 -2.157045 2 6 0 -4.413593 3.538559 -1.301206 3 6 0 -5.173578 4.548446 -1.886018 4 6 0 -4.514468 5.694944 -2.340234 5 1 0 -2.545851 6.544975 -2.662579 6 1 0 -4.869047 2.557412 -1.088089 7 1 0 -6.230503 4.378708 -2.137305 8 1 0 -5.042398 6.437187 -2.955320 9 6 0 -3.431194 3.046975 -3.201067 10 1 0 -4.382743 2.703155 -3.614402 11 6 0 -2.724992 4.201497 -3.590892 12 1 0 -3.006587 4.886227 -4.398452 13 6 0 -2.427958 2.065310 -2.709509 14 6 0 -1.286590 3.950668 -3.290603 15 8 0 -0.259729 4.601946 -3.392271 16 8 0 -2.475828 0.924167 -2.279521 17 8 0 -1.135268 2.663371 -2.781209 18 6 0 -2.539614 5.178775 -0.923026 19 1 0 -2.704487 5.935756 -0.104930 20 1 0 -1.430047 5.069215 -1.053797 21 6 0 -3.195374 3.868316 -0.510043 22 1 0 -3.500920 3.938370 0.571292 23 1 0 -2.453923 3.024993 -0.568779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.703933 0.000000 3 C 2.386881 1.392643 0.000000 4 C 1.391423 2.395777 1.398283 0.000000 5 H 1.102778 3.792140 3.390298 2.168389 0.000000 6 H 3.797343 1.102500 2.166482 3.396719 4.876158 7 H 3.389357 2.169349 1.099566 2.172195 4.306423 8 H 2.173187 3.396105 2.174387 1.099075 2.515961 9 C 2.924741 2.194592 2.649465 2.987684 3.648261 10 H 3.611037 2.459619 2.649117 3.254482 4.363452 11 C 2.159682 2.921219 3.003754 2.645137 2.527003 12 H 2.410358 3.659072 3.335006 2.676563 2.444786 13 C 3.805468 2.845439 3.792430 4.202872 4.481461 14 C 2.827259 3.729032 4.175987 3.790105 2.951369 15 O 3.339448 4.770527 5.139803 4.517104 3.087745 16 O 4.885435 3.398099 4.535206 5.188453 5.634280 17 O 3.742241 3.701861 4.545637 4.561127 4.131666 18 C 1.490286 2.518953 2.874445 2.484946 2.211918 19 H 2.104259 3.177841 3.345641 2.886278 2.633985 20 H 2.147515 3.362389 3.870118 3.400015 2.451747 21 C 2.511246 1.489541 2.503832 2.902788 3.495682 22 H 3.302441 2.121101 3.034526 3.548213 4.261979 23 H 3.238263 2.154183 3.384162 3.809532 4.096672 6 7 8 9 10 6 H 0.000000 7 H 2.504303 0.000000 8 H 4.309206 2.513578 0.000000 9 C 2.602262 3.277382 3.761636 0.000000 10 H 2.576817 2.898880 3.848704 1.092933 0.000000 11 C 3.682935 3.799069 3.282168 1.408406 2.234663 12 H 4.455406 3.970389 2.938134 2.235369 2.697099 13 C 2.971546 4.487602 5.099905 1.487205 2.246523 14 C 4.430150 5.094662 4.516778 2.328950 3.353699 15 O 5.543933 6.105319 5.141300 3.537328 4.544667 16 O 3.132809 5.104082 6.118609 2.503654 2.929681 17 O 4.101096 5.414648 5.434857 2.365314 3.352893 18 C 3.510705 3.967019 3.460888 3.244835 4.095036 19 H 4.130996 4.357491 3.720481 4.296420 5.057928 20 H 4.258762 4.969422 4.305370 3.564381 4.568736 21 C 2.203131 3.481449 3.998747 2.823441 3.522000 22 H 2.555849 3.870532 4.588816 3.876872 4.452348 23 H 2.514188 4.307595 4.902943 2.807932 3.619357 11 12 13 14 15 11 C 0.000000 12 H 1.095584 0.000000 13 C 2.329884 3.338400 0.000000 14 C 1.490668 2.249665 2.279247 0.000000 15 O 2.505461 2.939124 3.406156 1.220222 0.000000 16 O 3.538738 4.524323 1.220405 3.405332 4.435692 17 O 2.355556 3.325418 1.426136 1.392665 2.213151 18 C 2.847270 3.518840 3.591330 2.946817 3.409953 19 H 3.893585 4.430249 4.673398 4.012420 4.308423 20 H 2.977695 3.702119 3.572206 2.505001 2.656398 21 C 3.134310 4.023868 2.945744 3.373685 4.178932 22 H 4.242060 5.083420 3.927245 4.451701 5.162895 23 H 3.254352 4.293719 2.346143 3.102880 3.908116 16 17 18 19 20 16 O 0.000000 17 O 2.252471 0.000000 18 C 4.466076 3.428161 0.000000 19 H 5.467829 4.509259 1.126714 0.000000 20 H 4.447188 2.976396 1.122605 1.809817 0.000000 21 C 3.509531 3.294560 1.522459 2.163192 2.203227 22 H 4.273566 4.296649 2.166957 2.254137 2.865002 23 H 2.709351 2.600858 2.184402 2.958122 2.337180 21 22 23 21 C 0.000000 22 H 1.125856 0.000000 23 H 1.124453 1.797282 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450477 1.294477 0.027380 2 6 0 -1.294706 -1.396444 0.241696 3 6 0 -2.270770 -0.859215 -0.593850 4 6 0 -2.346002 0.531709 -0.715775 5 1 0 -1.335990 2.372566 -0.174453 6 1 0 -1.094887 -2.480642 0.231933 7 1 0 -2.850339 -1.508184 -1.266149 8 1 0 -2.981201 0.992396 -1.485357 9 6 0 0.331166 -0.743615 -1.079888 10 1 0 -0.013527 -1.429762 -1.857636 11 6 0 0.264242 0.662523 -1.123534 12 1 0 -0.095350 1.263927 -1.965740 13 6 0 1.496180 -1.100120 -0.226996 14 6 0 1.360322 1.174928 -0.252822 15 8 0 1.738855 2.282309 0.092667 16 8 0 2.018112 -2.144439 0.128493 17 8 0 2.089731 0.103272 0.256129 18 6 0 -1.061959 0.833318 1.390222 19 1 0 -1.907869 1.126216 2.074423 20 1 0 -0.150219 1.390930 1.733793 21 6 0 -0.870963 -0.674792 1.473927 22 1 0 -1.485022 -1.073180 2.329362 23 1 0 0.198625 -0.920024 1.719360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234100 0.8784812 0.6742688 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4769116185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999277 0.025692 -0.000144 -0.028027 Ang= 4.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.492205262214E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002689673 0.003265861 -0.000955006 2 6 -0.001027284 0.000107464 0.000614269 3 6 0.000128199 -0.001125750 -0.000207805 4 6 -0.002297820 -0.001508820 -0.000369893 5 1 0.000187734 0.000478502 0.001147301 6 1 0.000732181 -0.000475562 -0.001044678 7 1 -0.000137361 0.000248339 0.000197726 8 1 -0.000112556 -0.000268647 -0.000375655 9 6 0.000841394 -0.000744930 -0.001516954 10 1 0.000116183 0.000481540 0.001011958 11 6 -0.000512525 0.000709335 -0.001959098 12 1 -0.000030499 -0.000747490 0.001793404 13 6 0.005521187 0.002477295 0.000746197 14 6 -0.001816694 0.006791403 -0.003661425 15 8 0.002980552 0.004735827 -0.001706131 16 8 0.002184411 0.003602820 -0.001605201 17 8 -0.009534857 -0.017633977 0.006247595 18 6 -0.002651417 0.001187212 -0.001832435 19 1 0.001957060 0.000014978 0.000755756 20 1 -0.000538021 -0.002677236 0.001147987 21 6 0.001472297 0.000384702 0.000740215 22 1 -0.000243113 0.000076051 0.000175452 23 1 0.000091275 0.000621083 0.000656420 ------------------------------------------------------------------- Cartesian Forces: Max 0.017633977 RMS 0.003117247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012324987 RMS 0.001692121 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 15 20 21 27 28 31 32 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 --- -0.17002 0.00103 0.00354 0.00642 0.01059 Eigenvalues --- 0.01117 0.01238 0.01383 0.01607 0.01758 Eigenvalues --- 0.01949 0.02409 0.02632 0.02951 0.03445 Eigenvalues --- 0.03803 0.03889 0.04496 0.04582 0.04698 Eigenvalues --- 0.05052 0.05865 0.06219 0.06908 0.07324 Eigenvalues --- 0.08094 0.08628 0.08938 0.09128 0.09291 Eigenvalues --- 0.09686 0.10098 0.11651 0.12127 0.14987 Eigenvalues --- 0.16382 0.17738 0.21184 0.21447 0.26785 Eigenvalues --- 0.28238 0.32049 0.33275 0.34220 0.34839 Eigenvalues --- 0.35240 0.35850 0.36130 0.37408 0.38177 Eigenvalues --- 0.38511 0.39719 0.40153 0.41381 0.42809 Eigenvalues --- 0.45281 0.46431 0.51113 0.53510 0.57041 Eigenvalues --- 0.67004 0.96289 0.98651 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R13 1 0.32920 0.30796 0.29356 0.28974 -0.23586 R5 D41 D51 D45 R1 1 -0.23080 0.21709 -0.20991 0.19511 -0.18901 RFO step: Lambda0=6.600162283D-06 Lambda=-1.93328124D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03453951 RMS(Int)= 0.00077842 Iteration 2 RMS(Cart)= 0.00088763 RMS(Int)= 0.00014085 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00014085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62941 0.00264 0.00000 0.00612 0.00624 2.63565 R2 2.08395 -0.00009 0.00000 -0.00154 -0.00154 2.08241 R3 4.55492 0.00068 0.00000 0.02160 0.02163 4.57655 R4 2.81623 0.00097 0.00000 -0.00121 -0.00122 2.81501 R5 2.63171 -0.00029 0.00000 0.00202 0.00207 2.63378 R6 2.08342 -0.00008 0.00000 -0.00017 -0.00017 2.08326 R7 4.64801 0.00004 0.00000 -0.05179 -0.05182 4.59619 R8 2.81483 0.00086 0.00000 0.00097 0.00088 2.81570 R9 2.64237 0.00044 0.00000 -0.00214 -0.00196 2.64041 R10 2.07788 0.00005 0.00000 0.00016 0.00016 2.07803 R11 2.07695 0.00008 0.00000 0.00044 0.00044 2.07739 R12 2.06534 -0.00072 0.00000 -0.00054 -0.00053 2.06481 R13 2.66150 0.00017 0.00000 0.00273 0.00270 2.66420 R14 2.81041 -0.00018 0.00000 0.00074 0.00076 2.81117 R15 2.07035 -0.00183 0.00000 -0.00578 -0.00584 2.06451 R16 2.81695 -0.00024 0.00000 -0.00313 -0.00313 2.81382 R17 2.30623 -0.00402 0.00000 0.00014 0.00014 2.30637 R18 2.69501 -0.01006 0.00000 -0.03518 -0.03519 2.65982 R19 2.30589 0.00518 0.00000 0.00104 0.00104 2.30693 R20 2.63175 0.01232 0.00000 0.03829 0.03827 2.67003 R21 2.12918 0.00027 0.00000 -0.00027 -0.00027 2.12891 R22 2.12142 -0.00040 0.00000 0.00155 0.00155 2.12296 R23 2.87703 -0.00063 0.00000 -0.00096 -0.00108 2.87595 R24 2.12756 0.00024 0.00000 0.00055 0.00055 2.12811 R25 2.12491 -0.00044 0.00000 -0.00075 -0.00075 2.12415 A1 2.10016 0.00110 0.00000 0.00705 0.00726 2.10742 A2 1.48394 -0.00058 0.00000 -0.01910 -0.01912 1.46481 A3 2.07896 -0.00090 0.00000 0.00173 0.00120 2.08016 A4 1.37218 0.00057 0.00000 0.02347 0.02349 1.39567 A5 2.02954 -0.00009 0.00000 -0.00319 -0.00300 2.02654 A6 2.22143 0.00034 0.00000 -0.01347 -0.01350 2.20794 A7 2.09563 -0.00002 0.00000 0.00405 0.00418 2.09981 A8 1.42853 -0.00066 0.00000 0.00611 0.00622 1.43475 A9 2.10461 0.00015 0.00000 -0.00873 -0.00910 2.09551 A10 1.45525 -0.00031 0.00000 -0.01869 -0.01868 1.43658 A11 2.01773 -0.00003 0.00000 0.00110 0.00131 2.01904 A12 2.17057 0.00073 0.00000 0.02356 0.02357 2.19415 A13 2.06435 0.00018 0.00000 0.00020 0.00000 2.06434 A14 2.10433 0.00009 0.00000 0.00160 0.00169 2.10602 A15 2.10067 -0.00025 0.00000 -0.00156 -0.00146 2.09921 A16 2.05342 -0.00009 0.00000 0.00571 0.00558 2.05901 A17 2.11316 0.00020 0.00000 -0.00279 -0.00272 2.11044 A18 2.10494 -0.00013 0.00000 -0.00276 -0.00269 2.10225 A19 2.20155 0.00017 0.00000 -0.00109 -0.00099 2.20056 A20 2.09979 -0.00112 0.00000 0.00299 0.00293 2.10272 A21 1.86954 0.00114 0.00000 -0.00096 -0.00098 1.86857 A22 1.10224 0.00111 0.00000 0.00624 0.00608 1.10832 A23 2.19872 0.00087 0.00000 -0.00041 -0.00035 2.19837 A24 1.86518 -0.00063 0.00000 0.00133 0.00132 1.86650 A25 2.09632 -0.00025 0.00000 0.00058 0.00054 2.09686 A26 1.11054 0.00120 0.00000 -0.00117 -0.00132 1.10922 A27 2.35632 0.00112 0.00000 -0.00243 -0.00244 2.35388 A28 1.89445 0.00235 0.00000 0.01000 0.00998 1.90443 A29 2.03241 -0.00347 0.00000 -0.00753 -0.00754 2.02486 A30 2.35383 -0.00180 0.00000 -0.00126 -0.00126 2.35258 A31 1.91141 -0.00264 0.00000 -0.00964 -0.00968 1.90172 A32 2.01794 0.00444 0.00000 0.01091 0.01091 2.02885 A33 1.88339 -0.00020 0.00000 -0.00003 -0.00009 1.88330 A34 1.85371 0.00033 0.00000 0.01246 0.01236 1.86607 A35 1.91548 0.00148 0.00000 0.01196 0.01233 1.92781 A36 1.97090 0.00064 0.00000 0.01119 0.01044 1.98134 A37 1.87002 -0.00016 0.00000 -0.01159 -0.01180 1.85822 A38 1.89474 0.00013 0.00000 0.00903 0.00895 1.90369 A39 1.95338 -0.00234 0.00000 -0.03192 -0.03171 1.92167 A40 1.98094 0.00000 0.00000 0.00048 -0.00028 1.98066 A41 1.87755 -0.00010 0.00000 -0.00177 -0.00147 1.87608 A42 1.92357 0.00045 0.00000 0.00036 0.00051 1.92408 A43 1.90061 0.00040 0.00000 0.00443 0.00456 1.90517 A44 1.92556 -0.00065 0.00000 -0.00450 -0.00418 1.92138 A45 1.85021 -0.00010 0.00000 0.00124 0.00113 1.85133 D1 2.93621 -0.00002 0.00000 -0.00010 -0.00010 2.93611 D2 -0.04282 0.00015 0.00000 -0.00101 -0.00105 -0.04387 D3 1.64965 -0.00004 0.00000 -0.01400 -0.01389 1.63576 D4 -1.32939 0.00013 0.00000 -0.01490 -0.01484 -1.34423 D5 -0.62535 0.00025 0.00000 0.01409 0.01412 -0.61123 D6 2.67880 0.00043 0.00000 0.01319 0.01317 2.69197 D7 -1.89268 0.00076 0.00000 -0.01205 -0.01211 -1.90479 D8 2.25569 -0.00043 0.00000 -0.01962 -0.01963 2.23606 D9 0.25754 -0.00078 0.00000 -0.03137 -0.03136 0.22618 D10 -1.38837 -0.00114 0.00000 -0.08527 -0.08522 -1.47359 D11 2.87893 -0.00185 0.00000 -0.08427 -0.08429 2.79464 D12 0.68634 -0.00040 0.00000 -0.05988 -0.05985 0.62649 D13 1.34987 -0.00058 0.00000 -0.06927 -0.06927 1.28060 D14 -0.66602 -0.00130 0.00000 -0.06827 -0.06834 -0.73436 D15 -2.85861 0.00016 0.00000 -0.04388 -0.04390 -2.90251 D16 3.02020 0.00033 0.00000 -0.04717 -0.04714 2.97306 D17 1.00432 -0.00038 0.00000 -0.04618 -0.04621 0.95811 D18 -1.18827 0.00107 0.00000 -0.02179 -0.02177 -1.21005 D19 -2.96163 0.00042 0.00000 0.00190 0.00191 -2.95971 D20 0.00264 0.00052 0.00000 0.00321 0.00322 0.00586 D21 -1.61009 -0.00036 0.00000 -0.01761 -0.01756 -1.62766 D22 1.35417 -0.00025 0.00000 -0.01629 -0.01626 1.33792 D23 0.57663 0.00013 0.00000 0.01204 0.01195 0.58858 D24 -2.74229 0.00024 0.00000 0.01336 0.01326 -2.72903 D25 1.96814 0.00022 0.00000 -0.01684 -0.01681 1.95133 D26 -2.19011 0.00042 0.00000 -0.00953 -0.00940 -2.19951 D27 -0.15508 0.00032 0.00000 -0.01638 -0.01633 -0.17140 D28 -0.46422 -0.00044 0.00000 -0.05788 -0.05769 -0.52190 D29 1.63964 0.00000 0.00000 -0.05324 -0.05315 1.58649 D30 -2.63390 0.00006 0.00000 -0.05257 -0.05237 -2.68627 D31 3.05721 -0.00071 0.00000 -0.04893 -0.04886 3.00835 D32 -1.12212 -0.00027 0.00000 -0.04430 -0.04433 -1.16645 D33 0.88752 -0.00021 0.00000 -0.04363 -0.04354 0.84398 D34 1.31267 -0.00071 0.00000 -0.03876 -0.03873 1.27395 D35 -2.86665 -0.00027 0.00000 -0.03412 -0.03420 -2.90085 D36 -0.85701 -0.00021 0.00000 -0.03345 -0.03341 -0.89042 D37 -0.01874 0.00018 0.00000 0.01089 0.01084 -0.00791 D38 2.96110 0.00004 0.00000 0.01178 0.01177 2.97287 D39 -2.98340 0.00004 0.00000 0.00925 0.00921 -2.97419 D40 -0.00356 -0.00010 0.00000 0.01014 0.01014 0.00659 D41 -1.93181 0.00038 0.00000 -0.00285 -0.00275 -1.93456 D42 1.76641 -0.00037 0.00000 -0.00481 -0.00475 1.76165 D43 -0.05911 0.00008 0.00000 0.01532 0.01537 -0.04374 D44 -2.68083 0.00026 0.00000 0.01214 0.01218 -2.66865 D45 2.58497 0.00019 0.00000 0.01815 0.01820 2.60317 D46 -0.03676 0.00036 0.00000 0.01496 0.01502 -0.02174 D47 -0.44110 0.00053 0.00000 0.00387 0.00392 -0.43718 D48 2.70461 0.00025 0.00000 -0.00718 -0.00710 2.69751 D49 -3.11991 0.00004 0.00000 0.00255 0.00252 -3.11739 D50 0.02580 -0.00024 0.00000 -0.00850 -0.00850 0.01730 D51 1.95935 -0.00056 0.00000 -0.00145 -0.00148 1.95787 D52 -1.76407 -0.00080 0.00000 0.00225 0.00224 -1.76183 D53 -3.10656 -0.00013 0.00000 -0.00612 -0.00611 -3.11267 D54 0.03653 -0.00046 0.00000 -0.01714 -0.01708 0.01944 D55 0.51834 -0.00038 0.00000 -0.00871 -0.00874 0.50961 D56 -2.62175 -0.00070 0.00000 -0.01973 -0.01971 -2.64146 D57 -0.00286 0.00001 0.00000 -0.00215 -0.00216 -0.00502 D58 -3.14121 -0.00022 0.00000 -0.01088 -0.01086 3.13112 D59 -0.02017 0.00024 0.00000 0.01159 0.01160 -0.00857 D60 3.12260 -0.00001 0.00000 0.00294 0.00292 3.12552 D61 -0.14253 0.00011 0.00000 0.07442 0.07453 -0.06800 D62 -2.23331 -0.00005 0.00000 0.07327 0.07339 -2.15992 D63 2.02608 0.00020 0.00000 0.07174 0.07176 2.09783 D64 1.90820 0.00099 0.00000 0.10245 0.10246 2.01066 D65 -0.18258 0.00083 0.00000 0.10130 0.10132 -0.08126 D66 -2.20638 0.00108 0.00000 0.09977 0.09969 -2.10669 D67 -2.31455 -0.00051 0.00000 0.07492 0.07507 -2.23948 D68 1.87785 -0.00068 0.00000 0.07377 0.07394 1.95179 D69 -0.14594 -0.00042 0.00000 0.07224 0.07230 -0.07364 Item Value Threshold Converged? Maximum Force 0.012325 0.000015 NO RMS Force 0.001692 0.000010 NO Maximum Displacement 0.180254 0.000060 NO RMS Displacement 0.034559 0.000040 NO Predicted change in Energy=-1.091945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.132635 5.769041 -2.147366 2 6 0 -4.416253 3.530304 -1.314324 3 6 0 -5.172643 4.542718 -1.902030 4 6 0 -4.512498 5.695005 -2.336466 5 1 0 -2.538368 6.557238 -2.637183 6 1 0 -4.865918 2.543472 -1.116148 7 1 0 -6.225584 4.372759 -2.169716 8 1 0 -5.040421 6.444077 -2.943645 9 6 0 -3.425998 3.048005 -3.191778 10 1 0 -4.375732 2.689973 -3.596382 11 6 0 -2.734647 4.207491 -3.598295 12 1 0 -3.035455 4.885691 -4.400228 13 6 0 -2.407781 2.085292 -2.692392 14 6 0 -1.290871 3.971501 -3.320857 15 8 0 -0.271594 4.631223 -3.447863 16 8 0 -2.441712 0.947972 -2.250895 17 8 0 -1.133056 2.675548 -2.780548 18 6 0 -2.532582 5.157180 -0.928929 19 1 0 -2.617307 5.919356 -0.103656 20 1 0 -1.434792 4.973829 -1.081634 21 6 0 -3.221699 3.872490 -0.492090 22 1 0 -3.565170 3.981707 0.574823 23 1 0 -2.488815 3.020228 -0.497403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711748 0.000000 3 C 2.392841 1.393738 0.000000 4 C 1.394726 2.395823 1.397245 0.000000 5 H 1.101965 3.799833 3.396784 2.175101 0.000000 6 H 3.804205 1.102411 2.169948 3.397976 4.882761 7 H 3.393588 2.171430 1.099649 2.170439 4.311152 8 H 2.174713 3.396225 2.172006 1.099307 2.523290 9 C 2.929317 2.176706 2.635979 2.986411 3.661991 10 H 3.622926 2.432197 2.634114 3.261335 4.387677 11 C 2.168416 2.915974 2.988899 2.639254 2.546286 12 H 2.421805 3.642318 3.305480 2.663786 2.479817 13 C 3.793741 2.832153 3.782602 4.193632 4.474193 14 C 2.828485 3.740166 4.172231 3.783962 2.951219 15 O 3.342376 4.789803 5.139817 4.511330 3.083019 16 O 4.871426 3.382959 4.527901 5.179749 5.623382 17 O 3.737503 3.695917 4.536119 4.553565 4.130735 18 C 1.489640 2.518625 2.880002 2.488068 2.208693 19 H 2.113034 3.226375 3.414532 2.937265 2.613787 20 H 2.156576 3.320696 3.851031 3.401025 2.478870 21 C 2.518884 1.490007 2.498664 2.896454 3.503746 22 H 3.285112 2.120610 3.005579 3.508336 4.243190 23 H 3.269993 2.154659 3.390263 3.825163 4.134193 6 7 8 9 10 6 H 0.000000 7 H 2.510974 0.000000 8 H 4.311022 2.508772 0.000000 9 C 2.576075 3.261482 3.768453 0.000000 10 H 2.532450 2.879079 3.867967 1.092651 0.000000 11 C 3.670467 3.775552 3.278334 1.409834 2.235179 12 H 4.429646 3.926220 2.927471 2.233823 2.695123 13 C 2.955827 4.481219 5.098326 1.487606 2.248482 14 C 4.436324 5.083063 4.507221 2.329866 3.351805 15 O 5.559084 6.095118 5.126635 3.538704 4.542517 16 O 3.116094 5.104258 6.118852 2.502842 2.930074 17 O 4.089245 5.402544 5.431013 2.359114 3.343762 18 C 3.508701 3.974058 3.464742 3.219830 4.074263 19 H 4.180669 4.436241 3.769927 4.293617 5.071500 20 H 4.204813 4.949434 4.316164 3.482300 4.493227 21 C 2.204358 3.476784 3.991357 2.830165 3.516641 22 H 2.572908 3.842294 4.540842 3.883099 4.441232 23 H 2.502152 4.311545 4.921131 2.852848 3.643239 11 12 13 14 15 11 C 0.000000 12 H 1.092491 0.000000 13 C 2.330501 3.339599 0.000000 14 C 1.489011 2.245965 2.280403 0.000000 15 O 2.503759 2.934397 3.408195 1.220774 0.000000 16 O 3.539176 4.525240 1.220478 3.407489 4.439423 17 O 2.362341 3.335749 1.407514 1.412917 2.238770 18 C 2.840468 3.518026 3.544274 2.944317 3.425453 19 H 3.893168 4.438902 4.630929 3.987977 4.283151 20 H 2.934362 3.685507 3.447448 2.457538 2.658843 21 C 3.161955 4.041634 2.949215 3.426342 4.244454 22 H 4.260946 5.084183 3.951030 4.510971 5.239419 23 H 3.329498 4.360139 2.387184 3.211212 4.026982 16 17 18 19 20 16 O 0.000000 17 O 2.231060 0.000000 18 C 4.412855 3.397891 0.000000 19 H 5.418130 4.459938 1.126573 0.000000 20 H 4.311448 2.873926 1.123423 1.802444 0.000000 21 C 3.500654 3.321466 1.521887 2.169293 2.180263 22 H 4.295392 4.345083 2.170079 2.261252 2.875181 23 H 2.714995 2.677617 2.180526 2.928565 2.295397 21 22 23 21 C 0.000000 22 H 1.126146 0.000000 23 H 1.124054 1.797958 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427899 1.318287 0.072628 2 6 0 -1.312092 -1.388194 0.195615 3 6 0 -2.275713 -0.807198 -0.626811 4 6 0 -2.333850 0.587148 -0.695453 5 1 0 -1.299609 2.401134 -0.086468 6 1 0 -1.120239 -2.472717 0.147528 7 1 0 -2.858953 -1.421592 -1.327937 8 1 0 -2.966858 1.082092 -1.445658 9 6 0 0.318748 -0.728074 -1.086044 10 1 0 -0.031893 -1.400865 -1.872358 11 6 0 0.270036 0.680603 -1.115817 12 1 0 -0.090157 1.292621 -1.946016 13 6 0 1.473926 -1.106812 -0.228669 14 6 0 1.378191 1.171474 -0.250836 15 8 0 1.775301 2.272452 0.096208 16 8 0 1.980194 -2.162192 0.116920 17 8 0 2.086951 0.061633 0.261264 18 6 0 -1.024664 0.799741 1.409617 19 1 0 -1.811582 1.135629 2.142492 20 1 0 -0.060110 1.271988 1.739310 21 6 0 -0.909826 -0.716849 1.463526 22 1 0 -1.577704 -1.109230 2.280949 23 1 0 0.136386 -1.014972 1.746477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203462 0.8806684 0.6752307 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5141207111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.009350 0.000020 0.007507 Ang= -1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502238777256E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000601108 -0.000485062 -0.000348585 2 6 -0.000122082 -0.000011685 0.000618353 3 6 0.000074402 0.000026672 -0.000301198 4 6 0.000389950 -0.000122824 0.000075972 5 1 -0.000204641 0.000473004 0.000509649 6 1 0.000329250 -0.000233115 -0.000590892 7 1 -0.000099544 0.000117132 0.000287697 8 1 0.000121389 -0.000205643 -0.000332711 9 6 -0.000493876 0.000532912 -0.000149787 10 1 0.000231470 0.000008538 -0.000013413 11 6 0.000904598 -0.000823225 -0.000226317 12 1 -0.000452728 0.000471470 0.000318985 13 6 -0.000701906 -0.000357902 -0.000255882 14 6 0.000305713 -0.001281009 0.000935102 15 8 -0.000702546 -0.001444518 -0.000219984 16 8 -0.000404315 -0.000626004 0.000289061 17 8 0.001410407 0.003737143 -0.000701727 18 6 0.000154193 0.000120120 0.000144786 19 1 0.000445566 -0.000093605 0.000132326 20 1 0.000033779 -0.000209333 -0.000388684 21 6 -0.000498462 0.000191445 0.000169476 22 1 -0.000158359 0.000201529 -0.000093405 23 1 0.000038852 0.000013960 0.000141180 ------------------------------------------------------------------- Cartesian Forces: Max 0.003737143 RMS 0.000651393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002699748 RMS 0.000349616 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 9 10 12 14 15 18 19 21 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17183 0.00035 0.00590 0.00866 0.01052 Eigenvalues --- 0.01079 0.01176 0.01455 0.01582 0.01735 Eigenvalues --- 0.01967 0.02418 0.02609 0.02934 0.03492 Eigenvalues --- 0.03825 0.03883 0.04501 0.04584 0.04699 Eigenvalues --- 0.05054 0.05874 0.06225 0.06929 0.07399 Eigenvalues --- 0.08131 0.08644 0.08961 0.09125 0.09327 Eigenvalues --- 0.09722 0.10104 0.11659 0.12193 0.15007 Eigenvalues --- 0.16388 0.17805 0.21291 0.21559 0.26807 Eigenvalues --- 0.28677 0.32322 0.33313 0.34250 0.34924 Eigenvalues --- 0.35238 0.35887 0.36183 0.37433 0.38193 Eigenvalues --- 0.38519 0.39729 0.40161 0.41475 0.42825 Eigenvalues --- 0.45299 0.46449 0.51288 0.53549 0.57104 Eigenvalues --- 0.67048 0.96516 0.98699 Eigenvectors required to have negative eigenvalues: R7 R3 A26 A22 R13 1 0.33250 0.31608 0.28950 0.28908 -0.23520 R5 D41 D51 D45 R1 1 -0.22865 0.21377 -0.20828 0.19397 -0.18789 RFO step: Lambda0=2.249875130D-07 Lambda=-7.84376911D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08716054 RMS(Int)= 0.00346963 Iteration 2 RMS(Cart)= 0.00445402 RMS(Int)= 0.00070394 Iteration 3 RMS(Cart)= 0.00000895 RMS(Int)= 0.00070390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63565 -0.00041 0.00000 -0.00436 -0.00429 2.63136 R2 2.08241 0.00000 0.00000 0.00085 0.00085 2.08326 R3 4.57655 0.00010 0.00000 0.10940 0.10937 4.68592 R4 2.81501 0.00013 0.00000 0.00091 0.00054 2.81556 R5 2.63378 -0.00002 0.00000 0.00197 0.00213 2.63592 R6 2.08326 -0.00003 0.00000 -0.00083 -0.00083 2.08242 R7 4.59619 -0.00015 0.00000 -0.08859 -0.08856 4.50763 R8 2.81570 -0.00012 0.00000 -0.00101 -0.00117 2.81454 R9 2.64041 -0.00011 0.00000 -0.00113 -0.00088 2.63953 R10 2.07803 0.00001 0.00000 -0.00043 -0.00043 2.07760 R11 2.07739 -0.00001 0.00000 0.00106 0.00106 2.07845 R12 2.06481 -0.00015 0.00000 -0.00101 -0.00079 2.06402 R13 2.66420 -0.00035 0.00000 -0.00021 0.00015 2.66435 R14 2.81117 -0.00001 0.00000 0.00137 0.00137 2.81253 R15 2.06451 0.00009 0.00000 -0.00096 -0.00070 2.06381 R16 2.81382 -0.00012 0.00000 -0.00152 -0.00155 2.81227 R17 2.30637 0.00070 0.00000 0.00003 0.00003 2.30640 R18 2.65982 0.00148 0.00000 0.01932 0.01937 2.67919 R19 2.30693 -0.00134 0.00000 -0.00220 -0.00220 2.30473 R20 2.67003 -0.00270 0.00000 -0.02893 -0.02890 2.64113 R21 2.12891 0.00000 0.00000 -0.00205 -0.00205 2.12686 R22 2.12296 0.00012 0.00000 0.00348 0.00348 2.12644 R23 2.87595 0.00004 0.00000 0.00157 0.00092 2.87687 R24 2.12811 -0.00002 0.00000 0.00009 0.00009 2.12819 R25 2.12415 0.00001 0.00000 -0.00091 -0.00091 2.12324 A1 2.10742 -0.00010 0.00000 -0.00804 -0.00731 2.10011 A2 1.46481 -0.00017 0.00000 -0.04920 -0.04904 1.41577 A3 2.08016 0.00016 0.00000 0.02366 0.02239 2.10255 A4 1.39567 0.00015 0.00000 0.05765 0.05824 1.45391 A5 2.02654 -0.00010 0.00000 -0.01115 -0.01058 2.01596 A6 2.20794 0.00007 0.00000 -0.02171 -0.02233 2.18561 A7 2.09981 0.00003 0.00000 0.00475 0.00533 2.10514 A8 1.43475 -0.00014 0.00000 0.03897 0.03895 1.47370 A9 2.09551 0.00003 0.00000 -0.01392 -0.01489 2.08062 A10 1.43658 -0.00015 0.00000 -0.04928 -0.04872 1.38786 A11 2.01904 0.00003 0.00000 0.00674 0.00718 2.02622 A12 2.19415 0.00007 0.00000 0.01701 0.01644 2.21058 A13 2.06434 -0.00011 0.00000 -0.00599 -0.00684 2.05750 A14 2.10602 0.00005 0.00000 0.00401 0.00444 2.11046 A15 2.09921 0.00006 0.00000 0.00158 0.00200 2.10121 A16 2.05901 0.00012 0.00000 0.00806 0.00710 2.06611 A17 2.11044 -0.00011 0.00000 -0.00597 -0.00551 2.10493 A18 2.10225 -0.00002 0.00000 -0.00270 -0.00221 2.10004 A19 2.20056 0.00011 0.00000 0.00485 0.00545 2.20601 A20 2.10272 0.00013 0.00000 -0.00485 -0.00504 2.09768 A21 1.86857 -0.00025 0.00000 -0.00078 -0.00102 1.86755 A22 1.10832 0.00009 0.00000 0.02754 0.02602 1.13434 A23 2.19837 -0.00015 0.00000 -0.01196 -0.01133 2.18704 A24 1.86650 0.00004 0.00000 -0.00105 -0.00139 1.86511 A25 2.09686 0.00014 0.00000 0.00381 0.00353 2.10039 A26 1.10922 0.00008 0.00000 -0.03609 -0.03757 1.07166 A27 2.35388 -0.00023 0.00000 -0.00044 -0.00041 2.35347 A28 1.90443 -0.00041 0.00000 -0.00636 -0.00645 1.89797 A29 2.02486 0.00064 0.00000 0.00676 0.00680 2.03166 A30 2.35258 0.00043 0.00000 0.00465 0.00472 2.35730 A31 1.90172 0.00060 0.00000 0.00837 0.00823 1.90995 A32 2.02885 -0.00104 0.00000 -0.01305 -0.01298 2.01587 A33 1.88330 0.00002 0.00000 0.00078 0.00070 1.88400 A34 1.86607 0.00022 0.00000 0.02533 0.02648 1.89255 A35 1.92781 -0.00006 0.00000 -0.01210 -0.01099 1.91682 A36 1.98134 -0.00021 0.00000 0.00061 -0.00311 1.97823 A37 1.85822 -0.00005 0.00000 -0.01100 -0.01147 1.84674 A38 1.90369 -0.00006 0.00000 -0.00193 -0.00065 1.90304 A39 1.92167 0.00017 0.00000 -0.00086 -0.00015 1.92152 A40 1.98066 0.00009 0.00000 0.00514 0.00150 1.98216 A41 1.87608 0.00003 0.00000 -0.01229 -0.01132 1.86476 A42 1.92408 -0.00007 0.00000 0.00133 0.00259 1.92667 A43 1.90517 -0.00001 0.00000 -0.00229 -0.00089 1.90428 A44 1.92138 -0.00010 0.00000 -0.00728 -0.00654 1.91485 A45 1.85133 0.00005 0.00000 0.01608 0.01555 1.86688 D1 2.93611 0.00021 0.00000 0.02388 0.02408 2.96020 D2 -0.04387 0.00024 0.00000 0.02836 0.02855 -0.01532 D3 1.63576 0.00011 0.00000 -0.01545 -0.01615 1.61960 D4 -1.34423 0.00014 0.00000 -0.01097 -0.01168 -1.35591 D5 -0.61123 0.00009 0.00000 0.03398 0.03467 -0.57657 D6 2.69197 0.00012 0.00000 0.03846 0.03914 2.73110 D7 -1.90479 -0.00013 0.00000 -0.06533 -0.06554 -1.97032 D8 2.23606 -0.00004 0.00000 -0.05681 -0.05605 2.18001 D9 0.22618 -0.00004 0.00000 -0.08187 -0.08132 0.14486 D10 -1.47359 -0.00011 0.00000 -0.14340 -0.14355 -1.61713 D11 2.79464 -0.00014 0.00000 -0.13828 -0.13887 2.65578 D12 0.62649 -0.00016 0.00000 -0.12816 -0.12794 0.49855 D13 1.28060 -0.00023 0.00000 -0.13353 -0.13318 1.14742 D14 -0.73436 -0.00026 0.00000 -0.12841 -0.12849 -0.86285 D15 -2.90251 -0.00028 0.00000 -0.11829 -0.11756 -3.02008 D16 2.97306 -0.00006 0.00000 -0.07596 -0.07517 2.89789 D17 0.95811 -0.00010 0.00000 -0.07084 -0.07049 0.88761 D18 -1.21005 -0.00012 0.00000 -0.06072 -0.05956 -1.26961 D19 -2.95971 0.00025 0.00000 0.01604 0.01589 -2.94382 D20 0.00586 0.00029 0.00000 0.01362 0.01349 0.01935 D21 -1.62766 -0.00001 0.00000 -0.01932 -0.01880 -1.64645 D22 1.33792 0.00003 0.00000 -0.02174 -0.02119 1.31672 D23 0.58858 0.00000 0.00000 0.02138 0.02091 0.60949 D24 -2.72903 0.00004 0.00000 0.01895 0.01851 -2.71052 D25 1.95133 -0.00006 0.00000 -0.06518 -0.06531 1.88603 D26 -2.19951 0.00004 0.00000 -0.05766 -0.05833 -2.25783 D27 -0.17140 -0.00002 0.00000 -0.08200 -0.08230 -0.25370 D28 -0.52190 -0.00003 0.00000 -0.11465 -0.11489 -0.63679 D29 1.58649 0.00004 0.00000 -0.12283 -0.12286 1.46362 D30 -2.68627 0.00008 0.00000 -0.10989 -0.10939 -2.79566 D31 3.00835 -0.00027 0.00000 -0.10939 -0.10997 2.89837 D32 -1.16645 -0.00021 0.00000 -0.11757 -0.11795 -1.28440 D33 0.84398 -0.00016 0.00000 -0.10462 -0.10447 0.73951 D34 1.27395 -0.00014 0.00000 -0.05750 -0.05858 1.21536 D35 -2.90085 -0.00008 0.00000 -0.06568 -0.06656 -2.96741 D36 -0.89042 -0.00003 0.00000 -0.05274 -0.05308 -0.94350 D37 -0.00791 -0.00005 0.00000 0.01560 0.01566 0.00776 D38 2.97287 -0.00009 0.00000 0.01082 0.01088 2.98375 D39 -2.97419 -0.00009 0.00000 0.01776 0.01778 -2.95641 D40 0.00659 -0.00013 0.00000 0.01298 0.01300 0.01959 D41 -1.93456 -0.00014 0.00000 -0.00165 -0.00051 -1.93507 D42 1.76165 -0.00004 0.00000 0.00058 0.00141 1.76306 D43 -0.04374 0.00026 0.00000 0.02527 0.02528 -0.01847 D44 -2.66865 0.00015 0.00000 0.04141 0.04107 -2.62759 D45 2.60317 0.00026 0.00000 0.02192 0.02218 2.62534 D46 -0.02174 0.00015 0.00000 0.03806 0.03797 0.01622 D47 -0.43718 -0.00010 0.00000 -0.01735 -0.01700 -0.45419 D48 2.69751 -0.00001 0.00000 -0.02565 -0.02520 2.67231 D49 -3.11739 -0.00010 0.00000 -0.01744 -0.01761 -3.13500 D50 0.01730 -0.00001 0.00000 -0.02574 -0.02580 -0.00850 D51 1.95787 -0.00029 0.00000 0.00867 0.00746 1.96533 D52 -1.76183 -0.00020 0.00000 -0.01152 -0.01238 -1.77421 D53 -3.11267 -0.00038 0.00000 -0.03487 -0.03472 3.13579 D54 0.01944 -0.00023 0.00000 -0.03849 -0.03850 -0.01905 D55 0.50961 -0.00039 0.00000 -0.01438 -0.01470 0.49490 D56 -2.64146 -0.00024 0.00000 -0.01799 -0.01848 -2.65995 D57 -0.00502 -0.00015 0.00000 0.00140 0.00158 -0.00345 D58 3.13112 -0.00008 0.00000 -0.00516 -0.00493 3.12619 D59 -0.00857 0.00024 0.00000 0.02236 0.02223 0.01366 D60 3.12552 0.00036 0.00000 0.01958 0.01936 -3.13831 D61 -0.06800 0.00013 0.00000 0.15745 0.15725 0.08925 D62 -2.15992 0.00004 0.00000 0.17130 0.17124 -1.98868 D63 2.09783 0.00004 0.00000 0.15736 0.15671 2.25455 D64 2.01066 0.00023 0.00000 0.18851 0.18837 2.19903 D65 -0.08126 0.00014 0.00000 0.20237 0.20235 0.12109 D66 -2.10669 0.00014 0.00000 0.18842 0.18783 -1.91886 D67 -2.23948 0.00024 0.00000 0.17362 0.17408 -2.06539 D68 1.95179 0.00015 0.00000 0.18748 0.18807 2.13986 D69 -0.07364 0.00014 0.00000 0.17353 0.17354 0.09990 Item Value Threshold Converged? Maximum Force 0.002700 0.000015 NO RMS Force 0.000350 0.000010 NO Maximum Displacement 0.356412 0.000060 NO RMS Displacement 0.087111 0.000040 NO Predicted change in Energy=-6.173338D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.118861 5.752889 -2.113097 2 6 0 -4.448802 3.523489 -1.331535 3 6 0 -5.182152 4.550039 -1.926555 4 6 0 -4.494276 5.699067 -2.323492 5 1 0 -2.518176 6.560673 -2.562519 6 1 0 -4.900657 2.531377 -1.170651 7 1 0 -6.227717 4.395321 -2.229176 8 1 0 -4.998906 6.467709 -2.927019 9 6 0 -3.402745 3.046865 -3.164202 10 1 0 -4.340568 2.633731 -3.542062 11 6 0 -2.761421 4.217659 -3.617849 12 1 0 -3.117668 4.859678 -4.426318 13 6 0 -2.340770 2.141528 -2.646808 14 6 0 -1.302221 4.022557 -3.400195 15 8 0 -0.301863 4.689083 -3.606300 16 8 0 -2.326517 1.025206 -2.153628 17 8 0 -1.083063 2.775810 -2.807790 18 6 0 -2.508416 5.080530 -0.931922 19 1 0 -2.440132 5.827669 -0.092972 20 1 0 -1.448239 4.785224 -1.166525 21 6 0 -3.295582 3.868156 -0.454285 22 1 0 -3.715902 4.081134 0.568593 23 1 0 -2.606879 2.986707 -0.348700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711053 0.000000 3 C 2.395583 1.394868 0.000000 4 C 1.392454 2.391482 1.396781 0.000000 5 H 1.102415 3.803568 3.397627 2.168979 0.000000 6 H 3.800150 1.101972 2.173850 3.395356 4.883517 7 H 3.394326 2.174946 1.099419 2.171052 4.308197 8 H 2.169794 3.393614 2.170707 1.099867 2.509088 9 C 2.916844 2.163347 2.637725 2.988713 3.673055 10 H 3.641930 2.385333 2.643929 3.302245 4.438636 11 C 2.179214 2.925125 2.971682 2.621587 2.581202 12 H 2.479682 3.624225 3.256807 2.649812 2.593554 13 C 3.732587 2.843160 3.793830 4.171116 4.423508 14 C 2.819726 3.798605 4.183745 3.762870 2.936372 15 O 3.361075 4.871373 5.163149 4.499111 3.082917 16 O 4.793792 3.379549 4.542099 5.154902 5.553857 17 O 3.672884 3.750541 4.552691 4.518446 4.055231 18 C 1.489928 2.519755 2.901651 2.502537 2.202219 19 H 2.132409 3.298188 3.537378 3.035007 2.577218 20 H 2.150199 3.259231 3.817731 3.384084 2.499157 21 C 2.516964 1.489389 2.488310 2.878026 3.506945 22 H 3.216004 2.111539 2.931812 3.404075 4.169715 23 H 3.320690 2.155639 3.400833 3.849541 4.205009 6 7 8 9 10 6 H 0.000000 7 H 2.521081 0.000000 8 H 4.311518 2.508337 0.000000 9 C 2.546313 3.266967 3.782348 0.000000 10 H 2.438804 2.896239 3.938410 1.092232 0.000000 11 C 3.661783 3.738340 3.247508 1.409911 2.237918 12 H 4.381713 3.836075 2.893565 2.227218 2.689281 13 C 2.980612 4.512467 5.085278 1.488329 2.245649 14 C 4.488121 5.076490 4.457370 2.328062 3.343728 15 O 5.633559 6.090855 5.068249 3.536637 4.532079 16 O 3.140222 5.155846 6.112335 2.503324 2.927714 17 O 4.161009 5.424489 5.383137 2.362504 3.342257 18 C 3.503996 3.998197 3.479543 3.149395 4.019507 19 H 4.252190 4.578296 3.871537 4.253463 5.070416 20 H 4.122989 4.911687 4.305500 3.291307 4.317137 21 C 2.208262 3.467788 3.971574 2.833664 3.485709 22 H 2.613496 3.772988 4.422798 3.886069 4.402575 23 H 2.478780 4.316347 4.948424 2.926444 3.650731 11 12 13 14 15 11 C 0.000000 12 H 1.092119 0.000000 13 C 2.330276 3.340444 0.000000 14 C 1.488188 2.247120 2.276938 0.000000 15 O 2.504356 2.937735 3.401147 1.219611 0.000000 16 O 3.539045 4.527054 1.220494 3.404002 4.430968 17 O 2.356270 3.331930 1.417764 1.397624 2.215514 18 C 2.832448 3.553979 3.406856 2.943907 3.489185 19 H 3.888460 4.491542 4.485487 3.935860 4.267558 20 H 2.838233 3.663167 3.158636 2.364797 2.697392 21 C 3.227324 4.097782 2.949588 3.560297 4.423966 22 H 4.296041 5.090496 3.998983 4.645489 5.427246 23 H 3.496636 4.516182 2.463016 3.476599 4.338565 16 17 18 19 20 16 O 0.000000 17 O 2.244710 0.000000 18 C 4.239258 3.295792 0.000000 19 H 5.227128 4.304151 1.125485 0.000000 20 H 3.985409 2.620086 1.125265 1.795289 0.000000 21 C 3.450974 3.409905 1.522372 2.168417 2.181967 22 H 4.321988 4.476123 2.169875 2.261778 2.940862 23 H 2.680272 2.900624 2.175761 2.857318 2.290403 21 22 23 21 C 0.000000 22 H 1.126191 0.000000 23 H 1.123571 1.808073 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303681 1.384516 0.213204 2 6 0 -1.440958 -1.318759 0.060684 3 6 0 -2.336453 -0.572237 -0.705117 4 6 0 -2.265902 0.820174 -0.620209 5 1 0 -1.103081 2.467955 0.178000 6 1 0 -1.327464 -2.402136 -0.105919 7 1 0 -2.957699 -1.051742 -1.475085 8 1 0 -2.846024 1.448770 -1.311608 9 6 0 0.267985 -0.688282 -1.106398 10 1 0 -0.107661 -1.316310 -1.917225 11 6 0 0.311160 0.720884 -1.090965 12 1 0 -0.015083 1.371351 -1.905325 13 6 0 1.381847 -1.167301 -0.243278 14 6 0 1.466237 1.108062 -0.236219 15 8 0 1.964214 2.164352 0.115521 16 8 0 1.803705 -2.263622 0.087964 17 8 0 2.080015 -0.043056 0.265338 18 6 0 -0.896695 0.697216 1.470926 19 1 0 -1.532784 1.089238 2.312607 20 1 0 0.162144 0.974586 1.731976 21 6 0 -1.039480 -0.816980 1.404303 22 1 0 -1.838871 -1.144034 2.127018 23 1 0 -0.081327 -1.302840 1.733385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219596 0.8808708 0.6761513 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6976501020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998916 -0.029222 -0.000205 0.036221 Ang= -5.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497869363493E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001574881 0.000426306 -0.000412244 2 6 -0.000396160 0.000711519 0.000351526 3 6 0.000413274 -0.000853820 -0.000607284 4 6 -0.001504298 0.000935385 0.000467689 5 1 0.000147171 -0.000332070 -0.000692567 6 1 -0.000230474 0.000122291 0.000550536 7 1 -0.000024422 0.000063646 0.000377223 8 1 -0.000031478 -0.000080314 -0.000014346 9 6 -0.000199250 -0.000837762 0.001077171 10 1 0.000137095 -0.000200204 -0.001478561 11 6 0.000097460 -0.001446460 -0.001389131 12 1 -0.000310925 0.002056565 0.001464471 13 6 0.002731480 0.000568734 -0.001015007 14 6 -0.001775997 0.005533469 -0.001475249 15 8 0.003162685 0.004543477 -0.002451520 16 8 0.001246258 0.002265629 -0.000507745 17 8 -0.004648118 -0.012835484 0.005526736 18 6 -0.000166204 -0.000760574 -0.000312661 19 1 -0.000941210 0.000817586 -0.000735880 20 1 -0.000227548 0.000059387 0.000788216 21 6 0.000668449 0.000042776 -0.000174834 22 1 0.000675568 -0.000522174 0.000425315 23 1 -0.000398235 -0.000277907 0.000238147 ------------------------------------------------------------------- Cartesian Forces: Max 0.012835484 RMS 0.002201620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010150479 RMS 0.001250151 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 10 12 16 18 19 22 25 26 28 29 30 33 34 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 --- -0.17116 0.00234 0.00456 0.00748 0.01032 Eigenvalues --- 0.01129 0.01169 0.01485 0.01632 0.01737 Eigenvalues --- 0.01998 0.02412 0.02609 0.02934 0.03493 Eigenvalues --- 0.03861 0.03883 0.04496 0.04608 0.04708 Eigenvalues --- 0.05143 0.05956 0.06245 0.06916 0.07439 Eigenvalues --- 0.08129 0.08527 0.08963 0.09111 0.09284 Eigenvalues --- 0.09630 0.10085 0.11662 0.12180 0.15009 Eigenvalues --- 0.16416 0.17869 0.21314 0.21501 0.26831 Eigenvalues --- 0.28905 0.32801 0.33381 0.34226 0.35062 Eigenvalues --- 0.35235 0.35915 0.36213 0.37445 0.38232 Eigenvalues --- 0.38521 0.39735 0.40154 0.41477 0.42818 Eigenvalues --- 0.45294 0.46527 0.51350 0.53570 0.57104 Eigenvalues --- 0.67120 0.96875 0.98718 Eigenvectors required to have negative eigenvalues: R7 R3 A26 A22 R13 1 0.33042 0.32051 0.28849 0.28720 -0.23558 R5 D41 D51 D45 R1 1 -0.22946 0.21349 -0.20633 0.19314 -0.18847 RFO step: Lambda0=3.394670391D-06 Lambda=-1.11618305D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03875148 RMS(Int)= 0.00067796 Iteration 2 RMS(Cart)= 0.00087729 RMS(Int)= 0.00013983 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00013983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63136 0.00114 0.00000 0.00368 0.00369 2.63504 R2 2.08326 0.00012 0.00000 -0.00043 -0.00043 2.08283 R3 4.68592 -0.00102 0.00000 -0.09204 -0.09205 4.59387 R4 2.81556 -0.00013 0.00000 0.00005 -0.00003 2.81552 R5 2.63592 -0.00008 0.00000 -0.00023 -0.00023 2.63569 R6 2.08242 0.00006 0.00000 0.00051 0.00051 2.08293 R7 4.50763 0.00139 0.00000 0.05600 0.05601 4.56364 R8 2.81454 0.00046 0.00000 0.00113 0.00111 2.81565 R9 2.63953 0.00035 0.00000 -0.00027 -0.00026 2.63928 R10 2.07760 -0.00009 0.00000 0.00001 0.00001 2.07761 R11 2.07845 -0.00003 0.00000 -0.00064 -0.00064 2.07781 R12 2.06402 -0.00002 0.00000 0.00072 0.00075 2.06477 R13 2.66435 0.00098 0.00000 0.00050 0.00061 2.66496 R14 2.81253 0.00029 0.00000 0.00051 0.00048 2.81302 R15 2.06381 0.00081 0.00000 0.00071 0.00080 2.06461 R16 2.81227 0.00058 0.00000 -0.00067 -0.00064 2.81162 R17 2.30640 -0.00226 0.00000 0.00009 0.00009 2.30649 R18 2.67919 -0.00508 0.00000 -0.01558 -0.01560 2.66359 R19 2.30473 0.00549 0.00000 0.00182 0.00182 2.30655 R20 2.64113 0.01015 0.00000 0.02328 0.02329 2.66442 R21 2.12686 -0.00006 0.00000 0.00115 0.00115 2.12801 R22 2.12644 -0.00039 0.00000 -0.00223 -0.00223 2.12421 R23 2.87687 0.00030 0.00000 -0.00042 -0.00054 2.87632 R24 2.12819 0.00004 0.00000 0.00014 0.00014 2.12834 R25 2.12324 0.00000 0.00000 0.00050 0.00050 2.12374 A1 2.10011 0.00017 0.00000 0.00230 0.00241 2.10252 A2 1.41577 0.00024 0.00000 0.02456 0.02455 1.44033 A3 2.10255 -0.00055 0.00000 -0.01091 -0.01110 2.09145 A4 1.45391 -0.00039 0.00000 -0.02892 -0.02875 1.42516 A5 2.01596 0.00040 0.00000 0.00570 0.00577 2.02174 A6 2.18561 0.00018 0.00000 0.01214 0.01197 2.19758 A7 2.10514 -0.00009 0.00000 -0.00197 -0.00186 2.10328 A8 1.47370 -0.00006 0.00000 -0.01905 -0.01911 1.45459 A9 2.08062 -0.00001 0.00000 0.00509 0.00501 2.08563 A10 1.38786 0.00020 0.00000 0.02211 0.02225 1.41010 A11 2.02622 -0.00004 0.00000 -0.00340 -0.00341 2.02281 A12 2.21058 0.00017 0.00000 -0.00215 -0.00227 2.20831 A13 2.05750 0.00056 0.00000 0.00375 0.00359 2.06109 A14 2.11046 -0.00034 0.00000 -0.00263 -0.00257 2.10789 A15 2.10121 -0.00017 0.00000 0.00046 0.00052 2.10173 A16 2.06611 -0.00045 0.00000 -0.00350 -0.00365 2.06245 A17 2.10493 0.00028 0.00000 0.00181 0.00188 2.10681 A18 2.10004 0.00014 0.00000 0.00118 0.00125 2.10129 A19 2.20601 -0.00004 0.00000 -0.00547 -0.00548 2.20053 A20 2.09768 -0.00081 0.00000 0.00114 0.00111 2.09879 A21 1.86755 0.00086 0.00000 -0.00081 -0.00078 1.86677 A22 1.13434 0.00031 0.00000 -0.02150 -0.02184 1.11250 A23 2.18704 0.00038 0.00000 0.01088 0.01083 2.19787 A24 1.86511 0.00014 0.00000 0.00266 0.00258 1.86769 A25 2.10039 -0.00029 0.00000 0.00127 0.00101 2.10140 A26 1.07166 0.00107 0.00000 0.03603 0.03569 1.10735 A27 2.35347 0.00078 0.00000 -0.00040 -0.00040 2.35307 A28 1.89797 0.00147 0.00000 0.00558 0.00553 1.90351 A29 2.03166 -0.00224 0.00000 -0.00506 -0.00506 2.02660 A30 2.35730 -0.00165 0.00000 -0.00357 -0.00363 2.35367 A31 1.90995 -0.00239 0.00000 -0.00667 -0.00665 1.90330 A32 2.01587 0.00404 0.00000 0.01039 0.01034 2.02621 A33 1.88400 -0.00008 0.00000 -0.00062 -0.00062 1.88338 A34 1.89255 -0.00108 0.00000 -0.01820 -0.01798 1.87457 A35 1.91682 0.00015 0.00000 0.00639 0.00654 1.92336 A36 1.97823 0.00088 0.00000 0.00441 0.00381 1.98205 A37 1.84674 0.00027 0.00000 0.00679 0.00672 1.85347 A38 1.90304 0.00035 0.00000 0.00200 0.00224 1.90527 A39 1.92152 -0.00061 0.00000 -0.00152 -0.00146 1.92006 A40 1.98216 -0.00061 0.00000 -0.00096 -0.00150 1.98066 A41 1.86476 0.00023 0.00000 0.00624 0.00636 1.87112 A42 1.92667 0.00018 0.00000 -0.00188 -0.00167 1.92500 A43 1.90428 0.00013 0.00000 0.00013 0.00040 1.90468 A44 1.91485 0.00049 0.00000 0.00600 0.00605 1.92089 A45 1.86688 -0.00043 0.00000 -0.01021 -0.01029 1.85660 D1 2.96020 -0.00032 0.00000 -0.01187 -0.01185 2.94834 D2 -0.01532 -0.00014 0.00000 -0.00853 -0.00849 -0.02381 D3 1.61960 0.00004 0.00000 0.00775 0.00752 1.62712 D4 -1.35591 0.00022 0.00000 0.01109 0.01089 -1.34503 D5 -0.57657 -0.00019 0.00000 -0.01914 -0.01899 -0.59556 D6 2.73110 -0.00001 0.00000 -0.01580 -0.01563 2.71547 D7 -1.97032 0.00021 0.00000 0.03178 0.03168 -1.93865 D8 2.18001 -0.00001 0.00000 0.02774 0.02795 2.20795 D9 0.14486 -0.00025 0.00000 0.03909 0.03934 0.18420 D10 -1.61713 -0.00006 0.00000 0.06077 0.06072 -1.55641 D11 2.65578 0.00014 0.00000 0.05935 0.05925 2.71503 D12 0.49855 0.00019 0.00000 0.05332 0.05338 0.55194 D13 1.14742 0.00002 0.00000 0.05333 0.05339 1.20082 D14 -0.86285 0.00022 0.00000 0.05191 0.05192 -0.81093 D15 -3.02008 0.00028 0.00000 0.04588 0.04605 -2.97402 D16 2.89789 -0.00008 0.00000 0.02576 0.02590 2.92379 D17 0.88761 0.00012 0.00000 0.02434 0.02443 0.91204 D18 -1.26961 0.00017 0.00000 0.01831 0.01856 -1.25105 D19 -2.94382 -0.00032 0.00000 -0.00743 -0.00743 -2.95126 D20 0.01935 -0.00002 0.00000 0.00265 0.00263 0.02198 D21 -1.64645 -0.00011 0.00000 0.00724 0.00736 -1.63910 D22 1.31672 0.00020 0.00000 0.01732 0.01741 1.33414 D23 0.60949 0.00006 0.00000 -0.00588 -0.00592 0.60357 D24 -2.71052 0.00036 0.00000 0.00420 0.00414 -2.70638 D25 1.88603 0.00041 0.00000 0.03298 0.03285 1.91888 D26 -2.25783 0.00029 0.00000 0.03112 0.03086 -2.22697 D27 -0.25370 0.00041 0.00000 0.04279 0.04266 -0.21105 D28 -0.63679 -0.00002 0.00000 0.04140 0.04130 -0.59550 D29 1.46362 -0.00006 0.00000 0.04525 0.04524 1.50886 D30 -2.79566 -0.00035 0.00000 0.03566 0.03573 -2.75993 D31 2.89837 0.00036 0.00000 0.04267 0.04250 2.94087 D32 -1.28440 0.00032 0.00000 0.04651 0.04644 -1.23796 D33 0.73951 0.00003 0.00000 0.03693 0.03693 0.77644 D34 1.21536 0.00002 0.00000 0.01627 0.01597 1.23134 D35 -2.96741 -0.00002 0.00000 0.02011 0.01992 -2.94749 D36 -0.94350 -0.00031 0.00000 0.01053 0.01041 -0.93309 D37 0.00776 0.00029 0.00000 -0.00314 -0.00313 0.00463 D38 2.98375 0.00012 0.00000 -0.00641 -0.00642 2.97734 D39 -2.95641 0.00001 0.00000 -0.01283 -0.01282 -2.96922 D40 0.01959 -0.00016 0.00000 -0.01610 -0.01611 0.00348 D41 -1.93507 0.00078 0.00000 -0.01075 -0.01039 -1.94546 D42 1.76306 0.00053 0.00000 0.00123 0.00143 1.76449 D43 -0.01847 0.00040 0.00000 0.02662 0.02666 0.00820 D44 -2.62759 0.00006 0.00000 -0.00081 -0.00094 -2.62853 D45 2.62534 0.00022 0.00000 0.01665 0.01684 2.64218 D46 0.01622 -0.00012 0.00000 -0.01078 -0.01077 0.00545 D47 -0.45419 -0.00015 0.00000 -0.01031 -0.01025 -0.46443 D48 2.67231 0.00015 0.00000 0.00105 0.00115 2.67345 D49 -3.13500 -0.00020 0.00000 0.00113 0.00110 -3.13390 D50 -0.00850 0.00010 0.00000 0.01249 0.01249 0.00399 D51 1.96533 -0.00055 0.00000 -0.02031 -0.02068 1.94465 D52 -1.77421 -0.00002 0.00000 0.01144 0.01127 -1.76294 D53 3.13579 -0.00018 0.00000 -0.00956 -0.00951 3.12628 D54 -0.01905 0.00016 0.00000 0.00582 0.00585 -0.01320 D55 0.49490 -0.00073 0.00000 -0.03884 -0.03885 0.45606 D56 -2.65995 -0.00039 0.00000 -0.02346 -0.02349 -2.68343 D57 -0.00345 -0.00002 0.00000 -0.00884 -0.00881 -0.01226 D58 3.12619 0.00025 0.00000 0.00017 0.00021 3.12640 D59 0.01366 -0.00008 0.00000 0.00206 0.00202 0.01567 D60 -3.13831 0.00015 0.00000 0.01400 0.01405 -3.12426 D61 0.08925 -0.00009 0.00000 -0.06049 -0.06056 0.02869 D62 -1.98868 -0.00009 0.00000 -0.06786 -0.06793 -2.05661 D63 2.25455 0.00007 0.00000 -0.05904 -0.05919 2.19536 D64 2.19903 -0.00064 0.00000 -0.07934 -0.07936 2.11967 D65 0.12109 -0.00064 0.00000 -0.08671 -0.08672 0.03437 D66 -1.91886 -0.00048 0.00000 -0.07789 -0.07799 -1.99685 D67 -2.06539 -0.00046 0.00000 -0.07088 -0.07080 -2.13620 D68 2.13986 -0.00046 0.00000 -0.07825 -0.07816 2.06169 D69 0.09990 -0.00030 0.00000 -0.06943 -0.06943 0.03047 Item Value Threshold Converged? Maximum Force 0.010150 0.000015 NO RMS Force 0.001250 0.000010 NO Maximum Displacement 0.153172 0.000060 NO RMS Displacement 0.038677 0.000040 NO Predicted change in Energy=-6.175437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.126932 5.761419 -2.128568 2 6 0 -4.431163 3.523276 -1.326694 3 6 0 -5.177451 4.543087 -1.916916 4 6 0 -4.505620 5.696789 -2.327079 5 1 0 -2.532158 6.563543 -2.595105 6 1 0 -4.879061 2.531454 -1.151742 7 1 0 -6.228003 4.381116 -2.197703 8 1 0 -5.022030 6.455866 -2.932132 9 6 0 -3.412750 3.049079 -3.178479 10 1 0 -4.351244 2.660169 -3.580748 11 6 0 -2.744553 4.214300 -3.608053 12 1 0 -3.079250 4.890948 -4.397847 13 6 0 -2.372279 2.115696 -2.666520 14 6 0 -1.292357 3.996708 -3.368331 15 8 0 -0.280517 4.651880 -3.559990 16 8 0 -2.383624 0.991313 -2.191807 17 8 0 -1.107172 2.725197 -2.787878 18 6 0 -2.519369 5.114864 -0.931627 19 1 0 -2.518650 5.875898 -0.101619 20 1 0 -1.441215 4.866279 -1.130011 21 6 0 -3.263987 3.870850 -0.468252 22 1 0 -3.655924 4.041945 0.573664 23 1 0 -2.556225 3.000429 -0.401568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711698 0.000000 3 C 2.394527 1.394748 0.000000 4 C 1.394405 2.393841 1.396646 0.000000 5 H 1.102186 3.802408 3.397022 2.172016 0.000000 6 H 3.802212 1.102239 2.172831 3.397090 4.883542 7 H 3.395093 2.173287 1.099425 2.171252 4.310474 8 H 2.172411 3.395090 2.171070 1.099530 2.514885 9 C 2.922464 2.165904 2.633965 2.988247 3.669772 10 H 3.636690 2.414974 2.645059 3.288857 4.417793 11 C 2.174550 2.920063 2.981114 2.634393 2.567122 12 H 2.430971 3.623559 3.267793 2.640453 2.519278 13 C 3.761674 2.831152 3.784591 4.182176 4.451292 14 C 2.831410 3.774193 4.183192 3.781474 2.953579 15 O 3.373740 4.846568 5.166381 4.523650 3.107306 16 O 4.828086 3.369225 4.527266 5.163591 5.588779 17 O 3.705774 3.717649 4.542078 4.537857 4.098859 18 C 1.489911 2.518767 2.891906 2.496220 2.205900 19 H 2.119348 3.270069 3.484382 2.988780 2.586602 20 H 2.154074 3.283616 3.831858 3.393125 2.493464 21 C 2.519857 1.489977 2.492363 2.886337 3.508513 22 H 3.246302 2.116925 2.961279 3.445983 4.202666 23 H 3.306251 2.155138 3.398072 3.844228 4.184251 6 7 8 9 10 6 H 0.000000 7 H 2.516928 0.000000 8 H 4.311755 2.509650 0.000000 9 C 2.554538 3.265256 3.775800 0.000000 10 H 2.489021 2.897705 3.908705 1.092631 0.000000 11 C 3.663544 3.761826 3.266250 1.410235 2.235514 12 H 4.398150 3.874946 2.893386 2.233956 2.694808 13 C 2.958270 4.496502 5.092034 1.488585 2.246902 14 C 4.463707 5.087116 4.488674 2.330260 3.344884 15 O 5.607358 6.107514 5.111802 3.539125 4.531905 16 O 3.111427 5.125432 6.113150 2.503402 2.930148 17 O 4.116021 5.414175 5.409697 2.360754 3.340191 18 C 3.505795 3.986891 3.473272 3.180243 4.049585 19 H 4.226063 4.515224 3.822968 4.272867 5.079730 20 H 4.155799 4.928356 4.312385 3.374224 4.397875 21 C 2.206718 3.469403 3.980418 2.835978 3.512194 22 H 2.598975 3.796195 4.470331 3.888893 4.433047 23 H 2.485611 4.314434 4.942063 2.906413 3.666750 11 12 13 14 15 11 C 0.000000 12 H 1.092542 0.000000 13 C 2.330068 3.346539 0.000000 14 C 1.487847 2.247789 2.279688 0.000000 15 O 2.503051 2.931223 3.406756 1.220575 0.000000 16 O 3.538880 4.534056 1.220540 3.406974 4.437875 17 O 2.360325 3.342390 1.409509 1.409950 2.234193 18 C 2.832840 3.518279 3.467925 2.948451 3.483548 19 H 3.886775 4.443194 4.554038 3.963150 4.297417 20 H 2.874798 3.655478 3.285338 2.405908 2.701478 21 C 3.200956 4.064042 2.950948 3.509077 4.366915 22 H 4.283347 5.076345 3.982081 4.596501 5.371451 23 H 3.433729 4.451725 2.438565 3.375147 4.228684 16 17 18 19 20 16 O 0.000000 17 O 2.234051 0.000000 18 C 4.313949 3.339234 0.000000 19 H 5.314724 4.374377 1.126093 0.000000 20 H 4.126852 2.728432 1.124086 1.799385 0.000000 21 C 3.469498 3.368240 1.522084 2.170291 2.179748 22 H 4.309632 4.419268 2.169979 2.261147 2.913241 23 H 2.696534 2.805350 2.180173 2.891315 2.292438 21 22 23 21 C 0.000000 22 H 1.126267 0.000000 23 H 1.123836 1.801435 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357455 1.364141 0.154834 2 6 0 -1.385933 -1.347074 0.112342 3 6 0 -2.312348 -0.667520 -0.678406 4 6 0 -2.299119 0.728848 -0.653892 5 1 0 -1.188866 2.449978 0.069090 6 1 0 -1.237683 -2.432722 -0.007325 7 1 0 -2.922907 -1.205553 -1.417645 8 1 0 -2.901889 1.303590 -1.371740 9 6 0 0.287310 -0.699494 -1.100934 10 1 0 -0.070889 -1.336539 -1.913159 11 6 0 0.298107 0.710685 -1.094476 12 1 0 -0.057546 1.358201 -1.899387 13 6 0 1.416091 -1.146270 -0.239463 14 6 0 1.437353 1.133316 -0.235878 15 8 0 1.908781 2.207357 0.101754 16 8 0 1.865425 -2.230302 0.096230 17 8 0 2.080651 -0.013652 0.272641 18 6 0 -0.951841 0.744141 1.447471 19 1 0 -1.658244 1.122265 2.238738 20 1 0 0.071865 1.100841 1.744724 21 6 0 -0.988703 -0.777403 1.430566 22 1 0 -1.739882 -1.136857 2.188853 23 1 0 0.006420 -1.190657 1.749872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199776 0.8797696 0.6747284 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4627322194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 0.011375 0.000523 -0.013439 Ang= 2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503954951569E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078644 -0.000555812 -0.000068291 2 6 0.000072707 0.000111981 0.000134713 3 6 0.000021068 0.000043031 0.000013067 4 6 0.000110391 0.000057409 0.000011825 5 1 0.000037103 -0.000081810 -0.000102597 6 1 -0.000021202 0.000037841 0.000070179 7 1 -0.000020752 0.000024267 -0.000011052 8 1 -0.000028626 -0.000011298 0.000001597 9 6 0.000029379 -0.000151204 0.000310464 10 1 -0.000017862 0.000108500 -0.000262278 11 6 -0.000092200 0.000033067 -0.000128036 12 1 0.000000500 0.000136964 0.000150031 13 6 0.000067473 0.000079584 0.000046306 14 6 0.000103621 -0.000012192 0.000176201 15 8 -0.000086000 -0.000093188 0.000009464 16 8 0.000022467 0.000040899 0.000000124 17 8 -0.000115709 0.000151669 0.000029913 18 6 0.000029640 0.000140596 -0.000027669 19 1 -0.000142470 0.000034347 -0.000011281 20 1 0.000048391 0.000030046 0.000049312 21 6 -0.000065265 0.000010952 -0.000208740 22 1 0.000113765 -0.000109856 0.000038329 23 1 0.000012227 -0.000025793 -0.000221580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555812 RMS 0.000117536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460348 RMS 0.000110363 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 9 10 12 13 14 16 18 19 22 26 27 28 29 30 32 33 34 36 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 --- -0.16989 0.00206 0.00595 0.00871 0.01038 Eigenvalues --- 0.01138 0.01213 0.01456 0.01674 0.01711 Eigenvalues --- 0.01990 0.02390 0.02679 0.02964 0.03466 Eigenvalues --- 0.03867 0.03916 0.04496 0.04616 0.04706 Eigenvalues --- 0.05114 0.05958 0.06225 0.06903 0.07422 Eigenvalues --- 0.08133 0.08564 0.08992 0.09107 0.09286 Eigenvalues --- 0.09643 0.10078 0.11663 0.12206 0.15039 Eigenvalues --- 0.16418 0.17946 0.21416 0.21524 0.26852 Eigenvalues --- 0.28991 0.32861 0.33379 0.34246 0.35122 Eigenvalues --- 0.35238 0.35934 0.36261 0.37448 0.38238 Eigenvalues --- 0.38534 0.39738 0.40152 0.41487 0.42813 Eigenvalues --- 0.45300 0.46548 0.51385 0.53604 0.57189 Eigenvalues --- 0.67147 0.96964 0.98735 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R13 1 0.32530 0.32305 0.29156 0.28530 -0.23615 R5 D41 D51 D45 D44 1 -0.22748 0.21561 -0.20336 0.19178 -0.19130 RFO step: Lambda0=1.374130842D-06 Lambda=-6.11616835D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01790643 RMS(Int)= 0.00015262 Iteration 2 RMS(Cart)= 0.00019226 RMS(Int)= 0.00003152 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63504 -0.00011 0.00000 -0.00036 -0.00035 2.63469 R2 2.08283 0.00000 0.00000 0.00005 0.00005 2.08288 R3 4.59387 -0.00033 0.00000 -0.01649 -0.01649 4.57738 R4 2.81552 -0.00021 0.00000 -0.00048 -0.00049 2.81503 R5 2.63569 -0.00003 0.00000 -0.00092 -0.00091 2.63478 R6 2.08293 -0.00001 0.00000 0.00001 0.00001 2.08294 R7 4.56364 -0.00009 0.00000 0.02350 0.02350 4.58714 R8 2.81565 -0.00021 0.00000 -0.00037 -0.00039 2.81526 R9 2.63928 -0.00011 0.00000 0.00060 0.00063 2.63991 R10 2.07761 0.00002 0.00000 0.00014 0.00014 2.07775 R11 2.07781 0.00000 0.00000 -0.00005 -0.00005 2.07776 R12 2.06477 0.00012 0.00000 0.00001 0.00002 2.06479 R13 2.66496 0.00005 0.00000 -0.00059 -0.00058 2.66437 R14 2.81302 -0.00003 0.00000 -0.00066 -0.00066 2.81236 R15 2.06461 0.00003 0.00000 -0.00033 -0.00033 2.06428 R16 2.81162 0.00001 0.00000 0.00069 0.00069 2.81231 R17 2.30649 -0.00004 0.00000 -0.00015 -0.00015 2.30634 R18 2.66359 -0.00010 0.00000 0.00075 0.00075 2.66433 R19 2.30655 -0.00012 0.00000 -0.00049 -0.00049 2.30606 R20 2.66442 -0.00016 0.00000 -0.00261 -0.00261 2.66181 R21 2.12801 0.00001 0.00000 0.00030 0.00030 2.12831 R22 2.12421 0.00003 0.00000 -0.00020 -0.00020 2.12401 R23 2.87632 -0.00013 0.00000 0.00020 0.00017 2.87649 R24 2.12834 -0.00002 0.00000 -0.00016 -0.00016 2.12818 R25 2.12374 0.00001 0.00000 0.00009 0.00009 2.12383 A1 2.10252 -0.00006 0.00000 0.00070 0.00074 2.10326 A2 1.44033 0.00010 0.00000 0.00987 0.00986 1.45019 A3 2.09145 0.00009 0.00000 -0.00257 -0.00264 2.08880 A4 1.42516 -0.00008 0.00000 -0.01252 -0.01250 1.41266 A5 2.02174 -0.00003 0.00000 0.00085 0.00089 2.02262 A6 2.19758 -0.00006 0.00000 0.00515 0.00514 2.20272 A7 2.10328 -0.00002 0.00000 -0.00070 -0.00067 2.10261 A8 1.45459 0.00009 0.00000 -0.00943 -0.00943 1.44516 A9 2.08563 0.00006 0.00000 0.00410 0.00403 2.08966 A10 1.41010 0.00006 0.00000 0.01011 0.01014 1.42024 A11 2.02281 -0.00002 0.00000 -0.00106 -0.00103 2.02177 A12 2.20831 -0.00022 0.00000 -0.00651 -0.00653 2.20178 A13 2.06109 -0.00007 0.00000 0.00037 0.00033 2.06142 A14 2.10789 0.00006 0.00000 0.00033 0.00035 2.10824 A15 2.10173 0.00000 0.00000 -0.00097 -0.00095 2.10079 A16 2.06245 -0.00002 0.00000 -0.00085 -0.00089 2.06156 A17 2.10681 0.00004 0.00000 0.00137 0.00139 2.10820 A18 2.10129 -0.00002 0.00000 -0.00036 -0.00034 2.10095 A19 2.20053 -0.00026 0.00000 -0.00362 -0.00359 2.19694 A20 2.09879 0.00028 0.00000 0.00362 0.00361 2.10240 A21 1.86677 -0.00002 0.00000 0.00042 0.00041 1.86717 A22 1.11250 -0.00043 0.00000 -0.00581 -0.00588 1.10662 A23 2.19787 -0.00011 0.00000 0.00211 0.00213 2.20001 A24 1.86769 -0.00005 0.00000 -0.00058 -0.00059 1.86710 A25 2.10140 0.00019 0.00000 0.00025 0.00024 2.10164 A26 1.10735 -0.00046 0.00000 0.00475 0.00468 1.11203 A27 2.35307 0.00003 0.00000 0.00078 0.00078 2.35385 A28 1.90351 0.00000 0.00000 -0.00053 -0.00054 1.90297 A29 2.02660 -0.00003 0.00000 -0.00025 -0.00024 2.02636 A30 2.35367 0.00002 0.00000 0.00064 0.00065 2.35432 A31 1.90330 0.00002 0.00000 0.00044 0.00043 1.90374 A32 2.02621 -0.00004 0.00000 -0.00108 -0.00108 2.02513 A33 1.88338 0.00004 0.00000 0.00027 0.00027 1.88365 A34 1.87457 0.00004 0.00000 0.00009 0.00013 1.87470 A35 1.92336 -0.00002 0.00000 0.00171 0.00176 1.92513 A36 1.98205 -0.00007 0.00000 -0.00134 -0.00151 1.98053 A37 1.85347 0.00001 0.00000 0.00094 0.00091 1.85438 A38 1.90527 0.00000 0.00000 -0.00137 -0.00132 1.90396 A39 1.92006 0.00004 0.00000 0.00009 0.00014 1.92020 A40 1.98066 0.00004 0.00000 0.00146 0.00128 1.98194 A41 1.87112 0.00000 0.00000 0.00149 0.00154 1.87266 A42 1.92500 -0.00004 0.00000 -0.00051 -0.00046 1.92455 A43 1.90468 -0.00002 0.00000 0.00015 0.00020 1.90488 A44 1.92089 0.00001 0.00000 -0.00144 -0.00139 1.91950 A45 1.85660 0.00002 0.00000 -0.00123 -0.00126 1.85534 D1 2.94834 -0.00001 0.00000 -0.00255 -0.00255 2.94580 D2 -0.02381 -0.00001 0.00000 -0.00356 -0.00356 -0.02737 D3 1.62712 0.00000 0.00000 0.00629 0.00627 1.63340 D4 -1.34503 0.00000 0.00000 0.00528 0.00526 -1.33977 D5 -0.59556 -0.00001 0.00000 -0.00524 -0.00523 -0.60079 D6 2.71547 -0.00001 0.00000 -0.00626 -0.00624 2.70923 D7 -1.93865 -0.00008 0.00000 0.01308 0.01308 -1.92557 D8 2.20795 -0.00001 0.00000 0.01178 0.01180 2.21976 D9 0.18420 0.00009 0.00000 0.01893 0.01894 0.20314 D10 -1.55641 0.00008 0.00000 0.02901 0.02901 -1.52739 D11 2.71503 0.00006 0.00000 0.02697 0.02694 2.74197 D12 0.55194 0.00007 0.00000 0.02651 0.02651 0.57844 D13 1.20082 0.00008 0.00000 0.02645 0.02646 1.22728 D14 -0.81093 0.00005 0.00000 0.02440 0.02439 -0.78654 D15 -2.97402 0.00006 0.00000 0.02395 0.02396 -2.95006 D16 2.92379 -0.00009 0.00000 0.01305 0.01308 2.93687 D17 0.91204 -0.00011 0.00000 0.01100 0.01101 0.92305 D18 -1.25105 -0.00010 0.00000 0.01054 0.01057 -1.24048 D19 -2.95126 0.00001 0.00000 0.00078 0.00079 -2.95047 D20 0.02198 -0.00003 0.00000 -0.00108 -0.00108 0.02090 D21 -1.63910 0.00015 0.00000 0.00701 0.00704 -1.63206 D22 1.33414 0.00011 0.00000 0.00515 0.00517 1.33931 D23 0.60357 -0.00004 0.00000 -0.00543 -0.00545 0.59812 D24 -2.70638 -0.00007 0.00000 -0.00730 -0.00732 -2.71370 D25 1.91888 0.00007 0.00000 0.01465 0.01467 1.93354 D26 -2.22697 0.00001 0.00000 0.01400 0.01398 -2.21299 D27 -0.21105 -0.00001 0.00000 0.01904 0.01902 -0.19202 D28 -0.59550 0.00007 0.00000 0.02665 0.02666 -0.56884 D29 1.50886 0.00007 0.00000 0.02876 0.02876 1.53763 D30 -2.75993 0.00007 0.00000 0.02786 0.02789 -2.73203 D31 2.94087 0.00003 0.00000 0.02069 0.02068 2.96155 D32 -1.23796 0.00002 0.00000 0.02280 0.02279 -1.21517 D33 0.77644 0.00003 0.00000 0.02191 0.02192 0.79836 D34 1.23134 0.00009 0.00000 0.01148 0.01146 1.24279 D35 -2.94749 0.00008 0.00000 0.01359 0.01356 -2.93393 D36 -0.93309 0.00008 0.00000 0.01270 0.01269 -0.92040 D37 0.00463 -0.00002 0.00000 -0.00524 -0.00524 -0.00061 D38 2.97734 -0.00002 0.00000 -0.00406 -0.00406 2.97328 D39 -2.96922 0.00000 0.00000 -0.00352 -0.00351 -2.97274 D40 0.00348 0.00001 0.00000 -0.00233 -0.00233 0.00115 D41 -1.94546 -0.00029 0.00000 -0.00245 -0.00240 -1.94787 D42 1.76449 -0.00029 0.00000 -0.00366 -0.00363 1.76086 D43 0.00820 0.00001 0.00000 -0.00566 -0.00566 0.00254 D44 -2.62853 -0.00010 0.00000 -0.00915 -0.00916 -2.63770 D45 2.64218 0.00010 0.00000 -0.00350 -0.00349 2.63869 D46 0.00545 -0.00001 0.00000 -0.00700 -0.00699 -0.00154 D47 -0.46443 -0.00008 0.00000 0.00708 0.00710 -0.45734 D48 2.67345 -0.00006 0.00000 0.00672 0.00674 2.68020 D49 -3.13390 0.00002 0.00000 0.00752 0.00751 -3.12639 D50 0.00399 0.00004 0.00000 0.00716 0.00716 0.01115 D51 1.94465 0.00031 0.00000 -0.00168 -0.00173 1.94292 D52 -1.76294 0.00036 0.00000 0.00213 0.00210 -1.76084 D53 3.12628 0.00000 0.00000 0.00380 0.00381 3.13009 D54 -0.01320 -0.00002 0.00000 0.00465 0.00465 -0.00855 D55 0.45606 -0.00001 0.00000 -0.00012 -0.00013 0.45592 D56 -2.68343 -0.00003 0.00000 0.00072 0.00071 -2.68272 D57 -0.01226 -0.00005 0.00000 -0.00424 -0.00423 -0.01649 D58 3.12640 -0.00004 0.00000 -0.00452 -0.00451 3.12190 D59 0.01567 0.00005 0.00000 -0.00014 -0.00014 0.01553 D60 -3.12426 0.00003 0.00000 0.00053 0.00052 -3.12374 D61 0.02869 -0.00009 0.00000 -0.03483 -0.03482 -0.00613 D62 -2.05661 -0.00009 0.00000 -0.03775 -0.03774 -2.09435 D63 2.19536 -0.00011 0.00000 -0.03554 -0.03555 2.15980 D64 2.11967 -0.00008 0.00000 -0.03655 -0.03656 2.08311 D65 0.03437 -0.00009 0.00000 -0.03948 -0.03948 -0.00510 D66 -1.99685 -0.00010 0.00000 -0.03727 -0.03729 -2.03414 D67 -2.13620 -0.00004 0.00000 -0.03616 -0.03614 -2.17233 D68 2.06169 -0.00005 0.00000 -0.03908 -0.03906 2.02264 D69 0.03047 -0.00006 0.00000 -0.03687 -0.03687 -0.00640 Item Value Threshold Converged? Maximum Force 0.000460 0.000015 NO RMS Force 0.000110 0.000010 NO Maximum Displacement 0.071230 0.000060 NO RMS Displacement 0.017912 0.000040 NO Predicted change in Energy=-3.064719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.130434 5.762883 -2.135408 2 6 0 -4.426107 3.524884 -1.321632 3 6 0 -5.177011 4.541260 -1.910787 4 6 0 -4.509238 5.694304 -2.330448 5 1 0 -2.537201 6.561399 -2.610089 6 1 0 -4.872335 2.533403 -1.140560 7 1 0 -6.228873 4.377017 -2.185564 8 1 0 -5.029888 6.448217 -2.938269 9 6 0 -3.418109 3.051012 -3.184634 10 1 0 -4.358553 2.674683 -3.594276 11 6 0 -2.739656 4.212988 -3.605830 12 1 0 -3.062213 4.895013 -4.395811 13 6 0 -2.387507 2.107739 -2.671857 14 6 0 -1.291013 3.986894 -3.350699 15 8 0 -0.273606 4.637151 -3.527396 16 8 0 -2.408055 0.979012 -2.208092 17 8 0 -1.118200 2.712606 -2.775904 18 6 0 -2.523460 5.130045 -0.931184 19 1 0 -2.550961 5.890432 -0.100823 20 1 0 -1.437865 4.903972 -1.114759 21 6 0 -3.248449 3.870903 -0.477347 22 1 0 -3.622518 4.018988 0.574523 23 1 0 -2.530282 3.007296 -0.438155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711021 0.000000 3 C 2.394012 1.394267 0.000000 4 C 1.394218 2.393951 1.396978 0.000000 5 H 1.102214 3.801119 3.396849 2.172322 0.000000 6 H 3.801774 1.102244 2.171996 3.396906 4.882327 7 H 3.394623 2.173126 1.099496 2.171032 4.310475 8 H 2.173060 3.394693 2.171140 1.099503 2.516744 9 C 2.921965 2.170574 2.633869 2.984492 3.664549 10 H 3.629539 2.427410 2.643505 3.276901 4.403693 11 C 2.171871 2.921500 2.986910 2.636725 2.558813 12 H 2.422246 3.631534 3.282204 2.645463 2.498257 13 C 3.768262 2.826181 3.779231 4.181118 4.456603 14 C 2.830996 3.762895 4.181106 3.783270 2.954583 15 O 3.371405 4.831749 5.163914 4.526681 3.109348 16 O 4.838651 3.367464 4.521628 5.163712 5.598333 17 O 3.709921 3.703640 4.535014 4.537411 4.105395 18 C 1.489650 2.519733 2.889225 2.493921 2.206283 19 H 2.119338 3.256127 3.463001 2.973978 2.597460 20 H 2.155050 3.297615 3.840108 3.396448 2.488295 21 C 2.518469 1.489773 2.494690 2.889354 3.506171 22 H 3.259914 2.117851 2.977579 3.468690 4.217051 23 H 3.291521 2.154664 3.395123 3.836281 4.165212 6 7 8 9 10 6 H 0.000000 7 H 2.516176 0.000000 8 H 4.310725 2.508785 0.000000 9 C 2.561431 3.264480 3.768226 0.000000 10 H 2.510907 2.894911 3.888521 1.092642 0.000000 11 C 3.666999 3.770769 3.269105 1.409926 2.233236 12 H 4.410261 3.896313 2.899762 2.234715 2.693106 13 C 2.949649 4.488006 5.088506 1.488235 2.248845 14 C 4.452327 5.088437 4.495263 2.329804 3.345299 15 O 5.592053 6.110106 5.123402 3.538534 4.532389 16 O 3.102971 5.113277 6.108958 2.503403 2.932789 17 O 4.098779 5.407194 5.411327 2.360330 3.342313 18 C 3.507649 3.983793 3.471044 3.193871 4.060595 19 H 4.211826 4.490391 3.808845 4.280671 5.080615 20 H 4.173230 4.937415 4.314221 3.411628 4.432624 21 C 2.205847 3.472331 3.983994 2.833798 3.518312 22 H 2.590466 3.813050 4.496837 3.887161 4.441598 23 H 2.490614 4.313832 4.933410 2.886744 3.662554 11 12 13 14 15 11 C 0.000000 12 H 1.092369 0.000000 13 C 2.329890 3.346063 0.000000 14 C 1.488213 2.248130 2.279112 0.000000 15 O 2.503492 2.932058 3.405650 1.220317 0.000000 16 O 3.538677 4.533112 1.220461 3.405979 4.436036 17 O 2.359882 3.341584 1.409905 1.408569 2.232029 18 C 2.835748 3.514134 3.490382 2.946145 3.470606 19 H 3.890308 4.438374 4.576647 3.971475 4.300984 20 H 2.894400 3.661132 3.338457 2.421162 2.692120 21 C 3.187993 4.054362 2.943780 3.478672 4.328929 22 H 4.276965 5.077950 3.964481 4.565557 5.331330 23 H 3.395835 4.416952 2.412263 3.313353 4.158416 16 17 18 19 20 16 O 0.000000 17 O 2.234163 0.000000 18 C 4.344524 3.349890 0.000000 19 H 5.346312 4.394024 1.126252 0.000000 20 H 4.188312 2.768334 1.123977 1.800042 0.000000 21 C 3.473438 3.341104 1.522175 2.169507 2.179849 22 H 4.296431 4.382192 2.170145 2.259785 2.899927 23 H 2.694727 2.746978 2.179263 2.902877 2.290971 21 22 23 21 C 0.000000 22 H 1.126182 0.000000 23 H 1.123884 1.800560 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.376169 1.353542 0.128230 2 6 0 -1.365325 -1.357429 0.140553 3 6 0 -2.303812 -0.707803 -0.660202 4 6 0 -2.309094 0.689149 -0.666801 5 1 0 -1.218899 2.438889 0.017938 6 1 0 -1.203414 -2.443349 0.043057 7 1 0 -2.909615 -1.269354 -1.385844 8 1 0 -2.919884 1.239385 -1.396926 9 6 0 0.293203 -0.706636 -1.099263 10 1 0 -0.063316 -1.348917 -1.908110 11 6 0 0.291443 0.703287 -1.101918 12 1 0 -0.067847 1.344184 -1.910270 13 6 0 1.426915 -1.138249 -0.237143 14 6 0 1.422750 1.140858 -0.239681 15 8 0 1.881755 2.220329 0.096815 16 8 0 1.890674 -2.215697 0.099840 17 8 0 2.076463 0.003892 0.274161 18 6 0 -0.971183 0.767292 1.436418 19 1 0 -1.702710 1.133210 2.210637 20 1 0 0.035792 1.160041 1.744759 21 6 0 -0.960723 -0.754838 1.441554 22 1 0 -1.682938 -1.126462 2.221675 23 1 0 0.053669 -1.130859 1.746075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202538 0.8808155 0.6755718 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5738065768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.005653 -0.000431 -0.005507 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504149292943E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003152 0.000193923 0.000109373 2 6 -0.000158641 0.000103075 0.000024830 3 6 0.000124293 0.000003044 0.000017026 4 6 0.000048756 0.000022490 0.000004304 5 1 -0.000033926 0.000094891 0.000097922 6 1 0.000037595 -0.000041551 -0.000068716 7 1 -0.000000339 -0.000018269 0.000058692 8 1 0.000044624 -0.000031687 -0.000048423 9 6 0.000135765 -0.000034338 -0.000366698 10 1 -0.000041202 -0.000046848 0.000248254 11 6 0.000050951 -0.000050526 0.000132217 12 1 -0.000070633 0.000017781 -0.000103786 13 6 0.000021622 -0.000042581 -0.000129746 14 6 -0.000354826 0.000388273 -0.000124248 15 8 0.000491050 0.000595150 -0.000218383 16 8 0.000001035 -0.000027981 0.000059037 17 8 -0.000154009 -0.000964976 0.000424292 18 6 -0.000061513 -0.000188998 0.000078825 19 1 -0.000039002 0.000113538 -0.000177652 20 1 -0.000006651 -0.000010530 -0.000141769 21 6 -0.000045410 0.000059732 0.000055316 22 1 0.000019111 -0.000019532 0.000006848 23 1 -0.000011799 -0.000114081 0.000062485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964976 RMS 0.000195292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000971406 RMS 0.000127360 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 9 10 12 13 14 15 16 18 19 21 22 26 27 28 29 30 32 33 34 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17157 0.00240 0.00552 0.01021 0.01038 Eigenvalues --- 0.01143 0.01201 0.01408 0.01583 0.01719 Eigenvalues --- 0.01981 0.02405 0.02734 0.02960 0.03466 Eigenvalues --- 0.03878 0.03924 0.04496 0.04611 0.04682 Eigenvalues --- 0.05129 0.06022 0.06267 0.06893 0.07420 Eigenvalues --- 0.08139 0.08563 0.09007 0.09120 0.09317 Eigenvalues --- 0.09670 0.10086 0.11664 0.12289 0.15095 Eigenvalues --- 0.16429 0.18009 0.21472 0.21709 0.26912 Eigenvalues --- 0.29106 0.33060 0.33451 0.34281 0.35188 Eigenvalues --- 0.35246 0.35963 0.36355 0.37460 0.38302 Eigenvalues --- 0.38552 0.39751 0.40188 0.41483 0.42846 Eigenvalues --- 0.45309 0.46570 0.51423 0.53670 0.57292 Eigenvalues --- 0.67246 0.97161 0.98758 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R13 1 0.33138 0.31642 0.28915 0.28747 -0.23517 R5 D41 D51 D45 D44 1 -0.22346 0.21353 -0.20538 0.19683 -0.19114 RFO step: Lambda0=6.618863605D-07 Lambda=-1.13770081D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00380421 RMS(Int)= 0.00000632 Iteration 2 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63469 -0.00012 0.00000 0.00021 0.00021 2.63490 R2 2.08288 0.00001 0.00000 0.00007 0.00007 2.08296 R3 4.57738 0.00007 0.00000 0.00232 0.00232 4.57970 R4 2.81503 -0.00012 0.00000 0.00019 0.00019 2.81522 R5 2.63478 -0.00004 0.00000 0.00025 0.00025 2.63503 R6 2.08294 0.00001 0.00000 0.00003 0.00003 2.08297 R7 4.58714 0.00007 0.00000 -0.00696 -0.00696 4.58018 R8 2.81526 0.00002 0.00000 0.00005 0.00005 2.81531 R9 2.63991 0.00004 0.00000 -0.00044 -0.00044 2.63947 R10 2.07775 -0.00001 0.00000 -0.00002 -0.00002 2.07772 R11 2.07776 -0.00002 0.00000 -0.00002 -0.00002 2.07774 R12 2.06479 -0.00005 0.00000 -0.00014 -0.00014 2.06466 R13 2.66437 0.00004 0.00000 0.00038 0.00038 2.66475 R14 2.81236 0.00004 0.00000 -0.00002 -0.00002 2.81234 R15 2.06428 0.00013 0.00000 0.00038 0.00038 2.06466 R16 2.81231 0.00003 0.00000 -0.00010 -0.00010 2.81221 R17 2.30634 0.00005 0.00000 0.00016 0.00016 2.30650 R18 2.66433 -0.00007 0.00000 -0.00062 -0.00062 2.66372 R19 2.30606 0.00076 0.00000 0.00052 0.00052 2.30658 R20 2.66181 0.00097 0.00000 0.00247 0.00247 2.66428 R21 2.12831 -0.00005 0.00000 -0.00018 -0.00018 2.12813 R22 2.12401 0.00002 0.00000 0.00007 0.00007 2.12408 R23 2.87649 0.00010 0.00000 -0.00011 -0.00011 2.87638 R24 2.12818 0.00000 0.00000 -0.00004 -0.00004 2.12813 R25 2.12383 0.00008 0.00000 0.00023 0.00023 2.12406 A1 2.10326 0.00001 0.00000 -0.00047 -0.00047 2.10279 A2 1.45019 0.00001 0.00000 -0.00257 -0.00257 1.44762 A3 2.08880 -0.00003 0.00000 0.00033 0.00033 2.08913 A4 1.41266 0.00005 0.00000 0.00453 0.00454 1.41720 A5 2.02262 0.00002 0.00000 -0.00051 -0.00052 2.02211 A6 2.20272 -0.00006 0.00000 -0.00034 -0.00034 2.20237 A7 2.10261 0.00003 0.00000 0.00022 0.00022 2.10284 A8 1.44516 0.00004 0.00000 0.00289 0.00289 1.44805 A9 2.08966 -0.00004 0.00000 -0.00042 -0.00043 2.08923 A10 1.42024 -0.00004 0.00000 -0.00325 -0.00324 1.41700 A11 2.02177 0.00002 0.00000 0.00014 0.00014 2.02192 A12 2.20178 0.00001 0.00000 0.00045 0.00044 2.20222 A13 2.06142 0.00008 0.00000 0.00012 0.00011 2.06153 A14 2.10824 -0.00008 0.00000 -0.00052 -0.00052 2.10772 A15 2.10079 0.00000 0.00000 0.00057 0.00057 2.10136 A16 2.06156 -0.00002 0.00000 -0.00005 -0.00005 2.06151 A17 2.10820 -0.00002 0.00000 -0.00035 -0.00035 2.10785 A18 2.10095 0.00004 0.00000 0.00030 0.00030 2.10125 A19 2.19694 0.00008 0.00000 0.00180 0.00180 2.19874 A20 2.10240 -0.00017 0.00000 -0.00114 -0.00114 2.10126 A21 1.86717 0.00014 0.00000 0.00006 0.00006 1.86724 A22 1.10662 0.00015 0.00000 0.00267 0.00266 1.10928 A23 2.20001 -0.00002 0.00000 -0.00140 -0.00140 2.19860 A24 1.86710 0.00009 0.00000 0.00027 0.00027 1.86737 A25 2.10164 -0.00006 0.00000 0.00014 0.00013 2.10178 A26 1.11203 0.00015 0.00000 -0.00212 -0.00212 1.10990 A27 2.35385 -0.00001 0.00000 -0.00036 -0.00036 2.35350 A28 1.90297 0.00003 0.00000 0.00038 0.00038 1.90335 A29 2.02636 -0.00002 0.00000 -0.00002 -0.00002 2.02634 A30 2.35432 -0.00019 0.00000 -0.00092 -0.00092 2.35340 A31 1.90374 -0.00022 0.00000 -0.00056 -0.00056 1.90317 A32 2.02513 0.00041 0.00000 0.00148 0.00148 2.02661 A33 1.88365 -0.00004 0.00000 -0.00016 -0.00016 1.88349 A34 1.87470 -0.00018 0.00000 -0.00220 -0.00220 1.87250 A35 1.92513 -0.00009 0.00000 -0.00131 -0.00131 1.92382 A36 1.98053 0.00013 0.00000 0.00085 0.00085 1.98138 A37 1.85438 0.00006 0.00000 0.00080 0.00080 1.85518 A38 1.90396 0.00007 0.00000 0.00138 0.00139 1.90534 A39 1.92020 0.00001 0.00000 0.00045 0.00045 1.92065 A40 1.98194 -0.00010 0.00000 -0.00086 -0.00086 1.98108 A41 1.87266 0.00005 0.00000 0.00034 0.00034 1.87300 A42 1.92455 -0.00002 0.00000 -0.00032 -0.00032 1.92422 A43 1.90488 0.00002 0.00000 0.00025 0.00025 1.90513 A44 1.91950 0.00010 0.00000 0.00095 0.00095 1.92045 A45 1.85534 -0.00004 0.00000 -0.00034 -0.00034 1.85500 D1 2.94580 0.00004 0.00000 0.00358 0.00357 2.94937 D2 -0.02737 0.00005 0.00000 0.00423 0.00423 -0.02313 D3 1.63340 -0.00002 0.00000 -0.00033 -0.00033 1.63307 D4 -1.33977 -0.00002 0.00000 0.00033 0.00033 -1.33944 D5 -0.60079 0.00005 0.00000 0.00160 0.00160 -0.59920 D6 2.70923 0.00005 0.00000 0.00225 0.00225 2.71148 D7 -1.92557 -0.00003 0.00000 -0.00396 -0.00396 -1.92953 D8 2.21976 -0.00002 0.00000 -0.00304 -0.00304 2.21672 D9 0.20314 -0.00008 0.00000 -0.00567 -0.00567 0.19747 D10 -1.52739 -0.00009 0.00000 -0.00507 -0.00507 -1.53247 D11 2.74197 -0.00001 0.00000 -0.00412 -0.00412 2.73785 D12 0.57844 -0.00005 0.00000 -0.00432 -0.00433 0.57412 D13 1.22728 -0.00009 0.00000 -0.00696 -0.00696 1.22032 D14 -0.78654 -0.00001 0.00000 -0.00601 -0.00601 -0.79255 D15 -2.95006 -0.00005 0.00000 -0.00622 -0.00622 -2.95628 D16 2.93687 -0.00004 0.00000 -0.00135 -0.00135 2.93552 D17 0.92305 0.00004 0.00000 -0.00040 -0.00040 0.92265 D18 -1.24048 0.00000 0.00000 -0.00061 -0.00060 -1.24108 D19 -2.95047 0.00001 0.00000 0.00160 0.00160 -2.94887 D20 0.02090 0.00003 0.00000 0.00278 0.00278 0.02368 D21 -1.63206 -0.00002 0.00000 -0.00049 -0.00048 -1.63254 D22 1.33931 0.00000 0.00000 0.00070 0.00070 1.34001 D23 0.59812 0.00000 0.00000 0.00173 0.00173 0.59985 D24 -2.71370 0.00002 0.00000 0.00292 0.00291 -2.71079 D25 1.93354 -0.00003 0.00000 -0.00410 -0.00410 1.92944 D26 -2.21299 0.00000 0.00000 -0.00383 -0.00383 -2.21682 D27 -0.19202 0.00000 0.00000 -0.00596 -0.00596 -0.19798 D28 -0.56884 0.00001 0.00000 -0.00443 -0.00443 -0.57327 D29 1.53763 0.00000 0.00000 -0.00442 -0.00441 1.53321 D30 -2.73203 -0.00003 0.00000 -0.00480 -0.00480 -2.73683 D31 2.96155 -0.00001 0.00000 -0.00432 -0.00433 2.95723 D32 -1.21517 -0.00001 0.00000 -0.00431 -0.00431 -1.21948 D33 0.79836 -0.00005 0.00000 -0.00470 -0.00470 0.79366 D34 1.24279 0.00003 0.00000 -0.00025 -0.00025 1.24255 D35 -2.93393 0.00002 0.00000 -0.00023 -0.00024 -2.93416 D36 -0.92040 -0.00001 0.00000 -0.00062 -0.00062 -0.92102 D37 -0.00061 0.00000 0.00000 -0.00003 -0.00003 -0.00064 D38 2.97328 -0.00001 0.00000 -0.00074 -0.00074 2.97253 D39 -2.97274 -0.00001 0.00000 -0.00109 -0.00109 -2.97383 D40 0.00115 -0.00002 0.00000 -0.00181 -0.00181 -0.00066 D41 -1.94787 0.00019 0.00000 0.00248 0.00248 -1.94538 D42 1.76086 0.00004 0.00000 0.00087 0.00088 1.76174 D43 0.00254 -0.00006 0.00000 -0.00175 -0.00175 0.00079 D44 -2.63770 -0.00006 0.00000 0.00013 0.00012 -2.63757 D45 2.63869 -0.00001 0.00000 -0.00074 -0.00073 2.63796 D46 -0.00154 -0.00002 0.00000 0.00114 0.00114 -0.00040 D47 -0.45734 0.00005 0.00000 0.00051 0.00051 -0.45683 D48 2.68020 0.00014 0.00000 0.00149 0.00149 2.68168 D49 -3.12639 -0.00007 0.00000 -0.00143 -0.00143 -3.12782 D50 0.01115 0.00001 0.00000 -0.00046 -0.00046 0.01069 D51 1.94292 -0.00008 0.00000 0.00190 0.00190 1.94482 D52 -1.76084 -0.00003 0.00000 -0.00025 -0.00025 -1.76110 D53 3.13009 0.00000 0.00000 -0.00151 -0.00151 3.12859 D54 -0.00855 0.00002 0.00000 -0.00146 -0.00146 -0.01001 D55 0.45592 -0.00001 0.00000 0.00077 0.00077 0.45670 D56 -2.68272 0.00001 0.00000 0.00083 0.00083 -2.68190 D57 -0.01649 0.00000 0.00000 -0.00046 -0.00046 -0.01695 D58 3.12190 0.00007 0.00000 0.00031 0.00031 3.12221 D59 0.01553 -0.00001 0.00000 0.00116 0.00116 0.01669 D60 -3.12374 0.00000 0.00000 0.00121 0.00121 -3.12253 D61 -0.00613 0.00005 0.00000 0.00541 0.00541 -0.00072 D62 -2.09435 0.00004 0.00000 0.00536 0.00536 -2.08899 D63 2.15980 0.00002 0.00000 0.00509 0.00509 2.16489 D64 2.08311 -0.00006 0.00000 0.00414 0.00414 2.08725 D65 -0.00510 -0.00007 0.00000 0.00409 0.00409 -0.00101 D66 -2.03414 -0.00008 0.00000 0.00382 0.00382 -2.03032 D67 -2.17233 0.00007 0.00000 0.00616 0.00616 -2.16617 D68 2.02264 0.00006 0.00000 0.00611 0.00611 2.02875 D69 -0.00640 0.00004 0.00000 0.00584 0.00584 -0.00056 Item Value Threshold Converged? Maximum Force 0.000971 0.000015 NO RMS Force 0.000127 0.000010 NO Maximum Displacement 0.014691 0.000060 NO RMS Displacement 0.003803 0.000040 NO Predicted change in Energy=-5.363262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129010 5.761801 -2.134684 2 6 0 -4.427827 3.525110 -1.322460 3 6 0 -5.177136 4.542733 -1.911801 4 6 0 -4.507881 5.694942 -2.330629 5 1 0 -2.535408 6.561941 -2.606247 6 1 0 -4.874762 2.533586 -1.143282 7 1 0 -6.229306 4.379738 -2.186091 8 1 0 -5.026810 6.449500 -2.939102 9 6 0 -3.416661 3.050167 -3.183030 10 1 0 -4.357166 2.670814 -3.589537 11 6 0 -2.740853 4.213430 -3.605598 12 1 0 -3.066602 4.893362 -4.396350 13 6 0 -2.383719 2.109085 -2.670966 14 6 0 -1.291293 3.990017 -3.353647 15 8 0 -0.275739 4.642626 -3.534189 16 8 0 -2.402191 0.980918 -2.205534 17 8 0 -1.115676 2.715490 -2.777027 18 6 0 -2.522841 5.126184 -0.931391 19 1 0 -2.546105 5.888428 -0.102731 20 1 0 -1.438545 4.896198 -1.117973 21 6 0 -3.251674 3.870044 -0.475590 22 1 0 -3.628029 4.021811 0.574915 23 1 0 -2.536297 3.004175 -0.432063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710981 0.000000 3 C 2.393871 1.394397 0.000000 4 C 1.394328 2.393947 1.396747 0.000000 5 H 1.102252 3.801539 3.396790 2.172166 0.000000 6 H 3.801565 1.102259 2.172262 3.396846 4.882672 7 H 3.394786 2.172919 1.099483 2.171164 4.310849 8 H 2.172939 3.394756 2.171107 1.099493 2.516052 9 C 2.921426 2.170196 2.634967 2.985328 3.666311 10 H 3.630312 2.423727 2.644093 3.279164 4.407554 11 C 2.170647 2.921025 2.985442 2.634922 2.560550 12 H 2.423472 3.629580 3.278762 2.643297 2.504155 13 C 3.766349 2.828776 3.781818 4.181658 4.455909 14 C 2.828832 3.765595 4.181410 3.781504 2.953172 15 O 3.369321 4.835330 5.163895 4.524042 3.106598 16 O 4.836333 3.369856 4.524723 5.164455 5.596975 17 O 3.707578 3.706966 4.536837 4.536900 4.103656 18 C 1.489753 2.518996 2.889100 2.494341 2.206060 19 H 2.117698 3.257896 3.464960 2.974816 2.592552 20 H 2.154215 3.295072 3.838250 3.395490 2.488528 21 C 2.519203 1.489800 2.494517 2.889546 3.507000 22 H 3.258605 2.118116 2.975709 3.466365 4.214958 23 H 3.294651 2.154545 3.395706 3.838219 4.169505 6 7 8 9 10 6 H 0.000000 7 H 2.516052 0.000000 8 H 4.310739 2.509370 0.000000 9 C 2.559978 3.266897 3.769290 0.000000 10 H 2.504176 2.897411 3.892295 1.092569 0.000000 11 C 3.665848 3.769876 3.266471 1.410127 2.234366 12 H 4.406863 3.892525 2.896127 2.234291 2.693738 13 C 2.952848 4.492160 5.088912 1.488225 2.248066 14 C 4.455127 5.089110 4.491658 2.330154 3.345970 15 O 5.596025 6.109946 5.117773 3.539015 4.533118 16 O 3.106889 5.118512 6.110003 2.503286 2.931406 17 O 4.102796 5.410004 5.409813 2.360377 3.342070 18 C 3.506849 3.983633 3.471589 3.190398 4.057010 19 H 4.214303 4.492494 3.809684 4.278064 5.078464 20 H 4.170151 4.935483 4.313340 3.403709 4.424852 21 C 2.205980 3.471584 3.984168 2.833664 3.515243 22 H 2.592557 3.810237 4.494282 3.887277 4.438411 23 H 2.489117 4.313595 4.935399 2.888768 3.660100 11 12 13 14 15 11 C 0.000000 12 H 1.092571 0.000000 13 C 2.330096 3.345965 0.000000 14 C 1.488158 2.248329 2.279770 0.000000 15 O 2.503217 2.931742 3.406988 1.220592 0.000000 16 O 3.538927 4.533028 1.220545 3.406895 4.437931 17 O 2.360414 3.342372 1.409578 1.409877 2.234423 18 C 2.834084 3.515085 3.485450 2.945321 3.472442 19 H 3.887624 4.438044 4.572268 3.968245 4.299009 20 H 2.889716 3.660374 3.327633 2.416834 2.693421 21 C 3.189954 4.056328 2.945166 3.484351 4.336830 22 H 4.277907 5.078216 3.967691 4.571099 5.339288 23 H 3.402273 4.423327 2.416020 3.325293 4.173467 16 17 18 19 20 16 O 0.000000 17 O 2.233934 0.000000 18 C 4.338344 3.346332 0.000000 19 H 5.340987 4.389251 1.126159 0.000000 20 H 4.176220 2.759020 1.124013 1.800535 0.000000 21 C 3.472949 3.345459 1.522117 2.170420 2.180157 22 H 4.298907 4.387928 2.170262 2.261421 2.902458 23 H 2.693836 2.756874 2.180007 2.903010 2.292440 21 22 23 21 C 0.000000 22 H 1.126160 0.000000 23 H 1.124005 1.800408 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371514 1.355028 0.133904 2 6 0 -1.369941 -1.355952 0.134610 3 6 0 -2.306230 -0.699535 -0.663402 4 6 0 -2.306761 0.697212 -0.664057 5 1 0 -1.213258 2.440922 0.030227 6 1 0 -1.210573 -2.441749 0.031544 7 1 0 -2.914494 -1.256466 -1.390524 8 1 0 -2.915010 1.252903 -1.392154 9 6 0 0.292391 -0.705279 -1.099499 10 1 0 -0.065100 -1.347481 -1.907882 11 6 0 0.291862 0.704849 -1.099853 12 1 0 -0.066787 1.346256 -1.908356 13 6 0 1.425781 -1.139376 -0.238221 14 6 0 1.424484 1.140395 -0.238411 15 8 0 1.884731 2.219821 0.097528 16 8 0 1.887551 -2.218108 0.097686 17 8 0 2.076999 0.000738 0.274582 18 6 0 -0.966748 0.761088 1.438803 19 1 0 -1.694665 1.130339 2.214705 20 1 0 0.043427 1.147385 1.744949 21 6 0 -0.965300 -0.761028 1.439154 22 1 0 -1.691783 -1.131079 2.216020 23 1 0 0.045844 -1.145053 1.744932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199692 0.8808317 0.6753764 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5524565768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001302 -0.000002 0.000886 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504196222170E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002876 -0.000014342 -0.000038217 2 6 0.000017120 -0.000021129 0.000006118 3 6 0.000000813 -0.000039674 0.000019722 4 6 -0.000033745 0.000016662 0.000012485 5 1 0.000004357 -0.000009052 -0.000004226 6 1 -0.000011221 0.000008049 -0.000001486 7 1 0.000000973 -0.000001067 -0.000013386 8 1 0.000000889 0.000005154 0.000010049 9 6 0.000052620 -0.000017889 -0.000032932 10 1 -0.000025866 0.000014434 0.000009717 11 6 -0.000019138 -0.000018683 0.000019978 12 1 0.000019331 0.000005692 -0.000006809 13 6 -0.000005867 0.000022099 0.000020572 14 6 0.000071325 -0.000062677 0.000043347 15 8 -0.000121531 -0.000145840 0.000059099 16 8 -0.000001371 0.000014506 0.000005500 17 8 0.000039161 0.000200710 -0.000112549 18 6 0.000000160 0.000027967 -0.000023352 19 1 0.000014327 -0.000027336 0.000041323 20 1 -0.000003781 -0.000036607 0.000028804 21 6 -0.000009351 0.000068002 -0.000037007 22 1 0.000001590 0.000004262 0.000001938 23 1 0.000006329 0.000006759 -0.000008687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200710 RMS 0.000043715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220595 RMS 0.000030059 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 9 10 12 13 14 15 16 18 19 21 22 26 27 28 29 30 32 33 34 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17147 0.00107 0.00574 0.00996 0.01065 Eigenvalues --- 0.01135 0.01208 0.01415 0.01616 0.01710 Eigenvalues --- 0.01983 0.02406 0.02772 0.02975 0.03462 Eigenvalues --- 0.03874 0.03928 0.04491 0.04612 0.04667 Eigenvalues --- 0.05139 0.06073 0.06277 0.06888 0.07425 Eigenvalues --- 0.08157 0.08543 0.09006 0.09121 0.09329 Eigenvalues --- 0.09682 0.10086 0.11668 0.12315 0.15121 Eigenvalues --- 0.16448 0.18034 0.21504 0.21823 0.26939 Eigenvalues --- 0.29196 0.33200 0.33586 0.34312 0.35231 Eigenvalues --- 0.35261 0.35980 0.36403 0.37480 0.38364 Eigenvalues --- 0.38571 0.39763 0.40230 0.41487 0.42871 Eigenvalues --- 0.45311 0.46609 0.51471 0.53738 0.57487 Eigenvalues --- 0.67362 0.97334 0.98823 Eigenvectors required to have negative eigenvalues: R7 R3 A26 A22 R13 1 0.33322 0.31346 0.28810 0.28778 -0.23501 R5 D41 D51 D45 D44 1 -0.22050 0.21368 -0.20438 0.19833 -0.19425 RFO step: Lambda0=5.578024154D-12 Lambda=-8.13683941D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00228238 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000282 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 2.63490 0.00003 0.00000 0.00016 0.00016 2.63506 R2 2.08296 0.00000 0.00000 0.00000 0.00000 2.08295 R3 4.57970 0.00000 0.00000 0.00087 0.00087 4.58057 R4 2.81522 0.00003 0.00000 -0.00001 -0.00001 2.81521 R5 2.63503 -0.00002 0.00000 -0.00003 -0.00003 2.63500 R6 2.08297 0.00000 0.00000 -0.00002 -0.00002 2.08295 R7 4.58018 -0.00001 0.00000 -0.00251 -0.00251 4.57767 R8 2.81531 -0.00002 0.00000 -0.00014 -0.00014 2.81518 R9 2.63947 0.00002 0.00000 0.00007 0.00007 2.63954 R10 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R11 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R12 2.06466 0.00003 0.00000 0.00007 0.00007 2.06472 R13 2.66475 -0.00003 0.00000 -0.00010 -0.00010 2.66465 R14 2.81234 -0.00002 0.00000 -0.00001 -0.00001 2.81232 R15 2.06466 0.00000 0.00000 0.00002 0.00002 2.06468 R16 2.81221 -0.00002 0.00000 0.00002 0.00002 2.81224 R17 2.30650 -0.00001 0.00000 -0.00004 -0.00004 2.30645 R18 2.66372 0.00001 0.00000 0.00020 0.00020 2.66392 R19 2.30658 -0.00019 0.00000 -0.00022 -0.00022 2.30637 R20 2.66428 -0.00022 0.00000 -0.00081 -0.00081 2.66347 R21 2.12813 0.00001 0.00000 0.00001 0.00001 2.12814 R22 2.12408 0.00000 0.00000 0.00002 0.00002 2.12409 R23 2.87638 -0.00006 0.00000 -0.00003 -0.00003 2.87636 R24 2.12813 0.00000 0.00000 0.00003 0.00003 2.12816 R25 2.12406 0.00000 0.00000 0.00001 0.00001 2.12407 A1 2.10279 0.00001 0.00000 0.00004 0.00004 2.10283 A2 1.44762 0.00001 0.00000 -0.00076 -0.00076 1.44686 A3 2.08913 -0.00001 0.00000 0.00013 0.00013 2.08925 A4 1.41720 -0.00001 0.00000 0.00066 0.00066 1.41786 A5 2.02211 0.00000 0.00000 -0.00012 -0.00012 2.02199 A6 2.20237 0.00000 0.00000 0.00004 0.00004 2.20241 A7 2.10284 -0.00001 0.00000 -0.00004 -0.00004 2.10280 A8 1.44805 0.00001 0.00000 0.00093 0.00093 1.44898 A9 2.08923 -0.00001 0.00000 -0.00056 -0.00056 2.08867 A10 1.41700 0.00000 0.00000 -0.00084 -0.00084 1.41616 A11 2.02192 0.00001 0.00000 0.00036 0.00037 2.02228 A12 2.20222 -0.00001 0.00000 0.00046 0.00046 2.20269 A13 2.06153 0.00000 0.00000 -0.00003 -0.00003 2.06150 A14 2.10772 0.00001 0.00000 0.00014 0.00014 2.10786 A15 2.10136 0.00000 0.00000 -0.00008 -0.00008 2.10128 A16 2.06151 -0.00001 0.00000 0.00003 0.00003 2.06154 A17 2.10785 0.00000 0.00000 -0.00012 -0.00012 2.10773 A18 2.10125 0.00001 0.00000 0.00004 0.00004 2.10129 A19 2.19874 0.00000 0.00000 0.00025 0.00025 2.19899 A20 2.10126 0.00003 0.00000 0.00020 0.00020 2.10146 A21 1.86724 -0.00003 0.00000 -0.00005 -0.00005 1.86719 A22 1.10928 0.00000 0.00000 0.00116 0.00115 1.11044 A23 2.19860 0.00001 0.00000 0.00007 0.00007 2.19867 A24 1.86737 -0.00002 0.00000 -0.00008 -0.00008 1.86728 A25 2.10178 0.00001 0.00000 0.00000 0.00000 2.10178 A26 1.10990 -0.00001 0.00000 -0.00052 -0.00052 1.10938 A27 2.35350 0.00000 0.00000 0.00014 0.00014 2.35363 A28 1.90335 0.00000 0.00000 -0.00008 -0.00008 1.90327 A29 2.02634 0.00000 0.00000 -0.00006 -0.00006 2.02628 A30 2.35340 0.00005 0.00000 0.00035 0.00035 2.35375 A31 1.90317 0.00005 0.00000 0.00020 0.00020 1.90337 A32 2.02661 -0.00010 0.00000 -0.00055 -0.00055 2.02607 A33 1.88349 0.00000 0.00000 0.00002 0.00002 1.88351 A34 1.87250 0.00004 0.00000 0.00095 0.00095 1.87345 A35 1.92382 0.00003 0.00000 0.00070 0.00070 1.92452 A36 1.98138 -0.00002 0.00000 -0.00013 -0.00013 1.98125 A37 1.85518 -0.00001 0.00000 -0.00025 -0.00026 1.85492 A38 1.90534 -0.00002 0.00000 -0.00039 -0.00039 1.90495 A39 1.92065 -0.00003 0.00000 -0.00085 -0.00085 1.91980 A40 1.98108 0.00004 0.00000 0.00022 0.00022 1.98130 A41 1.87300 -0.00001 0.00000 -0.00012 -0.00011 1.87288 A42 1.92422 -0.00001 0.00000 -0.00002 -0.00002 1.92420 A43 1.90513 -0.00001 0.00000 -0.00002 -0.00002 1.90511 A44 1.92045 -0.00002 0.00000 -0.00024 -0.00024 1.92022 A45 1.85500 0.00001 0.00000 0.00018 0.00018 1.85518 D1 2.94937 -0.00001 0.00000 -0.00063 -0.00063 2.94874 D2 -0.02313 0.00000 0.00000 -0.00033 -0.00033 -0.02346 D3 1.63307 -0.00001 0.00000 -0.00093 -0.00093 1.63214 D4 -1.33944 0.00000 0.00000 -0.00062 -0.00062 -1.34006 D5 -0.59920 -0.00001 0.00000 -0.00053 -0.00053 -0.59973 D6 2.71148 -0.00001 0.00000 -0.00023 -0.00023 2.71126 D7 -1.92953 0.00001 0.00000 -0.00164 -0.00164 -1.93117 D8 2.21672 0.00000 0.00000 -0.00171 -0.00171 2.21501 D9 0.19747 0.00000 0.00000 -0.00206 -0.00206 0.19541 D10 -1.53247 0.00001 0.00000 -0.00236 -0.00236 -1.53483 D11 2.73785 -0.00002 0.00000 -0.00295 -0.00295 2.73490 D12 0.57412 0.00000 0.00000 -0.00228 -0.00228 0.57184 D13 1.22032 0.00001 0.00000 -0.00223 -0.00223 1.21809 D14 -0.79255 -0.00002 0.00000 -0.00282 -0.00282 -0.79537 D15 -2.95628 0.00000 0.00000 -0.00215 -0.00215 -2.95843 D16 2.93552 0.00001 0.00000 -0.00140 -0.00140 2.93412 D17 0.92265 -0.00002 0.00000 -0.00198 -0.00198 0.92067 D18 -1.24108 0.00000 0.00000 -0.00131 -0.00131 -1.24240 D19 -2.94887 -0.00001 0.00000 -0.00053 -0.00053 -2.94940 D20 0.02368 -0.00001 0.00000 -0.00039 -0.00039 0.02329 D21 -1.63254 0.00000 0.00000 -0.00092 -0.00092 -1.63346 D22 1.34001 0.00000 0.00000 -0.00078 -0.00078 1.33923 D23 0.59985 -0.00001 0.00000 0.00005 0.00005 0.59990 D24 -2.71079 -0.00001 0.00000 0.00019 0.00019 -2.71060 D25 1.92944 0.00000 0.00000 -0.00170 -0.00170 1.92775 D26 -2.21682 -0.00001 0.00000 -0.00178 -0.00178 -2.21860 D27 -0.19798 0.00000 0.00000 -0.00185 -0.00185 -0.19984 D28 -0.57327 -0.00001 0.00000 -0.00285 -0.00286 -0.57612 D29 1.53321 0.00000 0.00000 -0.00283 -0.00283 1.53038 D30 -2.73683 0.00000 0.00000 -0.00269 -0.00269 -2.73952 D31 2.95723 -0.00001 0.00000 -0.00222 -0.00222 2.95500 D32 -1.21948 0.00000 0.00000 -0.00220 -0.00220 -1.22168 D33 0.79366 0.00000 0.00000 -0.00206 -0.00206 0.79160 D34 1.24255 -0.00001 0.00000 -0.00165 -0.00165 1.24090 D35 -2.93416 0.00000 0.00000 -0.00162 -0.00162 -2.93578 D36 -0.92102 0.00000 0.00000 -0.00148 -0.00148 -0.92250 D37 -0.00064 0.00001 0.00000 0.00151 0.00151 0.00088 D38 2.97253 0.00000 0.00000 0.00119 0.00119 2.97373 D39 -2.97383 0.00001 0.00000 0.00135 0.00135 -2.97248 D40 -0.00066 0.00000 0.00000 0.00103 0.00103 0.00037 D41 -1.94538 0.00000 0.00000 0.00067 0.00067 -1.94471 D42 1.76174 -0.00001 0.00000 -0.00022 -0.00022 1.76152 D43 0.00079 -0.00001 0.00000 0.00036 0.00036 0.00115 D44 -2.63757 -0.00001 0.00000 0.00040 0.00040 -2.63717 D45 2.63796 0.00001 0.00000 0.00121 0.00121 2.63917 D46 -0.00040 0.00001 0.00000 0.00125 0.00125 0.00085 D47 -0.45683 0.00000 0.00000 -0.00075 -0.00075 -0.45758 D48 2.68168 -0.00001 0.00000 -0.00066 -0.00066 2.68103 D49 -3.12782 -0.00001 0.00000 -0.00156 -0.00156 -3.12939 D50 0.01069 -0.00001 0.00000 -0.00147 -0.00147 0.00922 D51 1.94482 0.00001 0.00000 0.00020 0.00020 1.94502 D52 -1.76110 0.00001 0.00000 0.00015 0.00014 -1.76095 D53 3.12859 0.00000 0.00000 -0.00076 -0.00076 3.12783 D54 -0.01001 0.00000 0.00000 -0.00065 -0.00065 -0.01066 D55 0.45670 0.00000 0.00000 -0.00075 -0.00075 0.45595 D56 -2.68190 -0.00001 0.00000 -0.00064 -0.00064 -2.68254 D57 -0.01695 0.00001 0.00000 0.00106 0.00106 -0.01589 D58 3.12221 0.00001 0.00000 0.00113 0.00113 3.12335 D59 0.01669 -0.00001 0.00000 -0.00027 -0.00027 0.01642 D60 -3.12253 -0.00001 0.00000 -0.00019 -0.00019 -3.12272 D61 -0.00072 0.00000 0.00000 0.00368 0.00368 0.00296 D62 -2.08899 -0.00001 0.00000 0.00370 0.00370 -2.08529 D63 2.16489 0.00000 0.00000 0.00363 0.00363 2.16852 D64 2.08725 0.00002 0.00000 0.00452 0.00452 2.09178 D65 -0.00101 0.00001 0.00000 0.00454 0.00454 0.00353 D66 -2.03032 0.00002 0.00000 0.00447 0.00447 -2.02585 D67 -2.16617 -0.00001 0.00000 0.00351 0.00351 -2.16267 D68 2.02875 -0.00002 0.00000 0.00353 0.00353 2.03227 D69 -0.00056 -0.00001 0.00000 0.00346 0.00346 0.00290 Item Value Threshold Converged? Maximum Force 0.000221 0.000015 NO RMS Force 0.000030 0.000010 NO Maximum Displacement 0.010188 0.000060 NO RMS Displacement 0.002282 0.000040 NO Predicted change in Energy=-4.068471D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.128478 5.761125 -2.134255 2 6 0 -4.428751 3.524880 -1.322894 3 6 0 -5.177349 4.542847 -1.912510 4 6 0 -4.507506 5.695229 -2.330039 5 1 0 -2.534424 6.561169 -2.605408 6 1 0 -4.876137 2.533474 -1.144261 7 1 0 -6.229284 4.380253 -2.187934 8 1 0 -5.025992 6.450703 -2.937739 9 6 0 -3.415891 3.049921 -3.182625 10 1 0 -4.356409 2.669300 -3.588011 11 6 0 -2.741594 4.213630 -3.606191 12 1 0 -3.068790 4.893185 -4.396682 13 6 0 -2.381673 2.110538 -2.670038 14 6 0 -1.291557 3.991360 -3.355902 15 8 0 -0.276511 4.644072 -3.538156 16 8 0 -2.398619 0.983251 -2.202477 17 8 0 -1.114157 2.717835 -2.778659 18 6 0 -2.522332 5.124353 -0.931570 19 1 0 -2.542211 5.886171 -0.102426 20 1 0 -1.438928 4.890807 -1.118966 21 6 0 -3.253709 3.870092 -0.474722 22 1 0 -3.631829 4.024421 0.574790 23 1 0 -2.539402 3.003483 -0.428330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711052 0.000000 3 C 2.394001 1.394382 0.000000 4 C 1.394414 2.393942 1.396784 0.000000 5 H 1.102251 3.801627 3.396879 2.172264 0.000000 6 H 3.801595 1.102248 2.172214 3.396860 4.882715 7 H 3.394802 2.172987 1.099483 2.171146 4.310762 8 H 2.172940 3.394829 2.171156 1.099485 2.516061 9 C 2.921012 2.170270 2.635290 2.985997 3.665928 10 H 3.630510 2.422397 2.644130 3.280483 4.408150 11 C 2.170487 2.921356 2.984935 2.634795 2.560356 12 H 2.423934 3.629040 3.277174 2.642762 2.505271 13 C 3.764514 2.829432 3.782298 4.181480 4.453721 14 C 2.828209 3.767321 4.181733 3.781255 2.951589 15 O 3.369341 4.837465 5.164414 4.523913 3.105390 16 O 4.833780 3.369716 4.525057 5.163954 5.594102 17 O 3.705990 3.709058 4.537666 4.536624 4.101024 18 C 1.489745 2.519103 2.889551 2.494500 2.205973 19 H 2.118413 3.259489 3.467690 2.976760 2.592412 20 H 2.154726 3.293384 3.837522 3.395580 2.489926 21 C 2.519074 1.489728 2.494037 2.888829 3.507005 22 H 3.257058 2.117977 2.973896 3.463588 4.213437 23 H 3.295721 2.154469 3.395761 3.838675 4.170950 6 7 8 9 10 6 H 0.000000 7 H 2.516118 0.000000 8 H 4.310882 2.509359 0.000000 9 C 2.560071 3.267165 3.770638 0.000000 10 H 2.502095 2.897453 3.894894 1.092605 0.000000 11 C 3.666101 3.768713 3.266465 1.410072 2.234484 12 H 4.406017 3.889780 2.895689 2.234287 2.693990 13 C 2.954525 4.493121 5.089314 1.488218 2.248215 14 C 4.457129 5.088863 4.491017 2.330048 3.345898 15 O 5.598384 6.109680 5.116833 3.538845 4.532965 16 O 3.108232 5.119944 6.110379 2.503330 2.931792 17 O 4.105818 5.410833 5.409442 2.360392 3.342096 18 C 3.506892 3.984172 3.471633 3.188881 4.055589 19 H 4.215828 4.495735 3.811412 4.277295 5.078275 20 H 4.167980 4.934659 4.313727 3.399401 4.420743 21 C 2.206151 3.471224 3.983339 2.834029 3.514316 22 H 2.593523 3.808678 4.490924 3.887730 4.437373 23 H 2.488733 4.313574 4.935949 2.890766 3.660161 11 12 13 14 15 11 C 0.000000 12 H 1.092579 0.000000 13 C 2.330005 3.346126 0.000000 14 C 1.488171 2.248348 2.279530 0.000000 15 O 2.503306 2.931884 3.406483 1.220478 0.000000 16 O 3.538841 4.533349 1.220523 3.406567 4.437228 17 O 2.360247 3.342266 1.409683 1.409449 2.233578 18 C 2.833917 3.515545 3.482117 2.945482 3.473999 19 H 3.887610 4.438912 4.568786 3.967310 4.298889 20 H 2.888216 3.660584 3.320314 2.415493 2.695286 21 C 3.191610 4.057423 2.945486 3.487971 4.341356 22 H 4.278892 5.078120 3.969224 4.574746 5.344010 23 H 3.406484 4.427081 2.418157 3.332221 4.181294 16 17 18 19 20 16 O 0.000000 17 O 2.233968 0.000000 18 C 4.333502 3.344551 0.000000 19 H 5.335679 4.386333 1.126162 0.000000 20 H 4.167013 2.753518 1.124022 1.800372 0.000000 21 C 3.471336 3.348657 1.522102 2.170117 2.179527 22 H 4.299155 4.392204 2.170243 2.260974 2.903144 23 H 2.692352 2.763506 2.179824 2.901054 2.291290 21 22 23 21 C 0.000000 22 H 1.126174 0.000000 23 H 1.124010 1.800544 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367783 1.356868 0.137417 2 6 0 -1.373572 -1.354171 0.130914 3 6 0 -2.307885 -0.693162 -0.665596 4 6 0 -2.305262 0.703615 -0.661823 5 1 0 -1.206744 2.442624 0.036632 6 1 0 -1.216949 -2.440066 0.024840 7 1 0 -2.917096 -1.246332 -1.394792 8 1 0 -2.912651 1.263013 -1.387784 9 6 0 0.291284 -0.704179 -1.100279 10 1 0 -0.067374 -1.345204 -1.909128 11 6 0 0.292985 0.705891 -1.099149 12 1 0 -0.065132 1.348784 -1.906720 13 6 0 1.423486 -1.140903 -0.238777 14 6 0 1.426896 1.138623 -0.237962 15 8 0 1.889791 2.216611 0.098547 16 8 0 1.882675 -2.220611 0.097456 17 8 0 2.077324 -0.002154 0.274011 18 6 0 -0.963575 0.758409 1.440415 19 1 0 -1.688011 1.128805 2.219030 20 1 0 0.049090 1.138576 1.746039 21 6 0 -0.969000 -0.763680 1.437410 22 1 0 -1.698778 -1.132132 2.211964 23 1 0 0.039875 -1.152695 1.744393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201507 0.8807494 0.6753767 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5562216642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000800 0.000009 0.000988 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504194448574E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023138 0.000010357 0.000013058 2 6 -0.000025626 0.000028745 0.000016070 3 6 -0.000001217 0.000039032 -0.000000510 4 6 0.000037624 -0.000030694 -0.000001461 5 1 -0.000004966 0.000000330 -0.000006540 6 1 0.000012225 0.000000770 0.000001248 7 1 0.000000401 -0.000000439 -0.000001413 8 1 -0.000001542 0.000000266 -0.000000857 9 6 -0.000037007 -0.000045435 0.000031915 10 1 0.000022606 0.000006179 -0.000022928 11 6 -0.000007277 0.000029521 -0.000018350 12 1 0.000019021 0.000000744 -0.000000755 13 6 0.000007948 0.000003124 0.000002011 14 6 -0.000071370 0.000039422 -0.000032336 15 8 0.000109761 0.000138083 -0.000035950 16 8 -0.000002452 -0.000009194 0.000003777 17 8 -0.000044848 -0.000171529 0.000075431 18 6 -0.000008754 -0.000062740 0.000047817 19 1 -0.000013089 0.000024192 -0.000030926 20 1 0.000010388 0.000048108 -0.000033683 21 6 0.000020192 -0.000028658 0.000003940 22 1 0.000005842 -0.000010841 0.000002373 23 1 -0.000004722 -0.000009343 -0.000011930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171529 RMS 0.000038906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179592 RMS 0.000026775 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 9 10 12 13 14 15 16 18 19 21 22 26 27 28 29 30 32 33 34 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.16999 0.00111 0.00534 0.00973 0.01081 Eigenvalues --- 0.01158 0.01198 0.01463 0.01624 0.01683 Eigenvalues --- 0.01960 0.02396 0.02799 0.02986 0.03473 Eigenvalues --- 0.03884 0.03953 0.04495 0.04625 0.04653 Eigenvalues --- 0.05128 0.06103 0.06316 0.06891 0.07429 Eigenvalues --- 0.08188 0.08528 0.09002 0.09123 0.09325 Eigenvalues --- 0.09690 0.10087 0.11669 0.12390 0.15140 Eigenvalues --- 0.16479 0.18063 0.21523 0.21959 0.26990 Eigenvalues --- 0.29302 0.33246 0.33727 0.34343 0.35244 Eigenvalues --- 0.35344 0.36005 0.36463 0.37493 0.38402 Eigenvalues --- 0.38572 0.39771 0.40259 0.41517 0.42893 Eigenvalues --- 0.45315 0.46652 0.51513 0.53793 0.57703 Eigenvalues --- 0.67471 0.97526 0.98893 Eigenvectors required to have negative eigenvalues: R7 R3 A26 A22 R13 1 0.33470 0.31069 0.28862 0.28631 -0.23493 R5 D41 D51 D44 D45 1 -0.21793 0.21336 -0.20376 -0.19854 0.19797 RFO step: Lambda0=2.263427445D-09 Lambda=-8.90264136D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00270585 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63506 -0.00004 0.00000 0.00001 0.00001 2.63507 R2 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R3 4.58057 -0.00001 0.00000 -0.00204 -0.00204 4.57853 R4 2.81521 -0.00002 0.00000 -0.00002 -0.00002 2.81519 R5 2.63500 0.00001 0.00000 0.00001 0.00001 2.63501 R6 2.08295 -0.00001 0.00000 0.00001 0.00001 2.08296 R7 4.57767 0.00001 0.00000 0.00227 0.00227 4.57994 R8 2.81518 0.00001 0.00000 0.00005 0.00005 2.81522 R9 2.63954 -0.00003 0.00000 -0.00002 -0.00002 2.63952 R10 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R11 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07772 R12 2.06472 -0.00002 0.00000 -0.00003 -0.00003 2.06469 R13 2.66465 0.00005 0.00000 0.00002 0.00003 2.66468 R14 2.81232 0.00000 0.00000 -0.00010 -0.00010 2.81223 R15 2.06468 0.00000 0.00000 -0.00004 -0.00004 2.06464 R16 2.81224 0.00001 0.00000 0.00008 0.00008 2.81232 R17 2.30645 0.00001 0.00000 0.00002 0.00002 2.30647 R18 2.66392 -0.00001 0.00000 0.00000 0.00000 2.66392 R19 2.30637 0.00017 0.00000 0.00006 0.00006 2.30643 R20 2.66347 0.00018 0.00000 0.00020 0.00020 2.66368 R21 2.12814 -0.00001 0.00000 0.00002 0.00002 2.12816 R22 2.12409 0.00001 0.00000 -0.00004 -0.00004 2.12405 R23 2.87636 0.00002 0.00000 0.00002 0.00002 2.87638 R24 2.12816 0.00000 0.00000 -0.00002 -0.00002 2.12814 R25 2.12407 0.00000 0.00000 0.00003 0.00003 2.12410 A1 2.10283 -0.00001 0.00000 0.00002 0.00002 2.10285 A2 1.44686 0.00002 0.00000 0.00159 0.00159 1.44845 A3 2.08925 0.00001 0.00000 -0.00038 -0.00038 2.08887 A4 1.41786 0.00000 0.00000 -0.00143 -0.00142 1.41644 A5 2.02199 0.00000 0.00000 0.00015 0.00015 2.02214 A6 2.20241 -0.00002 0.00000 0.00030 0.00030 2.20271 A7 2.10280 0.00000 0.00000 0.00002 0.00003 2.10282 A8 1.44898 0.00001 0.00000 -0.00163 -0.00163 1.44735 A9 2.08867 0.00001 0.00000 0.00044 0.00044 2.08912 A10 1.41616 0.00000 0.00000 0.00134 0.00134 1.41751 A11 2.02228 -0.00001 0.00000 -0.00019 -0.00019 2.02210 A12 2.20269 -0.00001 0.00000 -0.00035 -0.00035 2.20234 A13 2.06150 0.00000 0.00000 0.00008 0.00008 2.06158 A14 2.10786 0.00000 0.00000 -0.00011 -0.00011 2.10775 A15 2.10128 0.00000 0.00000 0.00001 0.00001 2.10128 A16 2.06154 0.00001 0.00000 -0.00007 -0.00007 2.06147 A17 2.10773 0.00000 0.00000 0.00009 0.00009 2.10782 A18 2.10129 -0.00001 0.00000 0.00003 0.00003 2.10132 A19 2.19899 -0.00002 0.00000 -0.00020 -0.00020 2.19879 A20 2.10146 0.00000 0.00000 0.00023 0.00023 2.10169 A21 1.86719 0.00002 0.00000 0.00013 0.00013 1.86732 A22 1.11044 -0.00004 0.00000 -0.00058 -0.00059 1.10985 A23 2.19867 -0.00002 0.00000 0.00021 0.00021 2.19889 A24 1.86728 0.00001 0.00000 -0.00008 -0.00009 1.86720 A25 2.10178 0.00001 0.00000 -0.00031 -0.00031 2.10146 A26 1.10938 -0.00002 0.00000 0.00055 0.00054 1.10992 A27 2.35363 0.00000 0.00000 -0.00002 -0.00002 2.35362 A28 1.90327 0.00000 0.00000 -0.00002 -0.00002 1.90325 A29 2.02628 0.00000 0.00000 0.00004 0.00004 2.02632 A30 2.35375 -0.00004 0.00000 -0.00013 -0.00013 2.35362 A31 1.90337 -0.00005 0.00000 -0.00001 -0.00001 1.90335 A32 2.02607 0.00009 0.00000 0.00014 0.00014 2.02621 A33 1.88351 0.00001 0.00000 -0.00001 -0.00001 1.88350 A34 1.87345 -0.00002 0.00000 -0.00049 -0.00049 1.87296 A35 1.92452 -0.00004 0.00000 -0.00004 -0.00004 1.92448 A36 1.98125 0.00001 0.00000 -0.00003 -0.00003 1.98122 A37 1.85492 0.00000 0.00000 0.00023 0.00023 1.85515 A38 1.90495 0.00001 0.00000 0.00004 0.00004 1.90499 A39 1.91980 0.00004 0.00000 0.00028 0.00028 1.92009 A40 1.98130 -0.00002 0.00000 0.00002 0.00002 1.98132 A41 1.87288 0.00001 0.00000 0.00021 0.00021 1.87309 A42 1.92420 0.00000 0.00000 -0.00009 -0.00009 1.92411 A43 1.90511 0.00000 0.00000 0.00001 0.00001 1.90512 A44 1.92022 0.00002 0.00000 0.00004 0.00004 1.92026 A45 1.85518 0.00000 0.00000 -0.00020 -0.00020 1.85498 D1 2.94874 0.00001 0.00000 0.00024 0.00024 2.94898 D2 -0.02346 0.00000 0.00000 -0.00002 -0.00002 -0.02348 D3 1.63214 0.00000 0.00000 0.00094 0.00094 1.63308 D4 -1.34006 -0.00001 0.00000 0.00068 0.00068 -1.33938 D5 -0.59973 0.00001 0.00000 -0.00030 -0.00030 -0.60003 D6 2.71126 0.00001 0.00000 -0.00056 -0.00056 2.71070 D7 -1.93117 0.00000 0.00000 0.00239 0.00239 -1.92878 D8 2.21501 0.00002 0.00000 0.00243 0.00243 2.21744 D9 0.19541 0.00002 0.00000 0.00324 0.00324 0.19864 D10 -1.53483 -0.00001 0.00000 0.00341 0.00341 -1.53142 D11 2.73490 0.00002 0.00000 0.00343 0.00343 2.73833 D12 0.57184 0.00000 0.00000 0.00311 0.00311 0.57495 D13 1.21809 -0.00001 0.00000 0.00287 0.00287 1.22096 D14 -0.79537 0.00003 0.00000 0.00289 0.00289 -0.79248 D15 -2.95843 0.00000 0.00000 0.00257 0.00257 -2.95586 D16 2.93412 -0.00002 0.00000 0.00121 0.00121 2.93534 D17 0.92067 0.00001 0.00000 0.00123 0.00123 0.92190 D18 -1.24240 -0.00001 0.00000 0.00091 0.00091 -1.24148 D19 -2.94940 0.00001 0.00000 0.00035 0.00035 -2.94904 D20 0.02329 0.00000 0.00000 0.00019 0.00019 0.02349 D21 -1.63346 0.00001 0.00000 0.00091 0.00091 -1.63255 D22 1.33923 0.00000 0.00000 0.00075 0.00075 1.33998 D23 0.59990 0.00000 0.00000 -0.00040 -0.00040 0.59950 D24 -2.71060 -0.00001 0.00000 -0.00056 -0.00056 -2.71115 D25 1.92775 0.00002 0.00000 0.00234 0.00234 1.93008 D26 -2.21860 0.00002 0.00000 0.00246 0.00246 -2.21614 D27 -0.19984 0.00001 0.00000 0.00316 0.00316 -0.19668 D28 -0.57612 0.00002 0.00000 0.00321 0.00321 -0.57291 D29 1.53038 0.00001 0.00000 0.00338 0.00338 1.53376 D30 -2.73952 0.00001 0.00000 0.00321 0.00321 -2.73631 D31 2.95500 0.00001 0.00000 0.00245 0.00245 2.95745 D32 -1.22168 0.00000 0.00000 0.00262 0.00262 -1.21906 D33 0.79160 0.00000 0.00000 0.00245 0.00245 0.79406 D34 1.24090 0.00002 0.00000 0.00096 0.00096 1.24186 D35 -2.93578 0.00001 0.00000 0.00113 0.00113 -2.93465 D36 -0.92250 0.00001 0.00000 0.00096 0.00096 -0.92154 D37 0.00088 -0.00001 0.00000 -0.00099 -0.00099 -0.00012 D38 2.97373 0.00000 0.00000 -0.00073 -0.00073 2.97300 D39 -2.97248 0.00000 0.00000 -0.00082 -0.00082 -2.97330 D40 0.00037 0.00000 0.00000 -0.00056 -0.00056 -0.00019 D41 -1.94471 -0.00002 0.00000 -0.00008 -0.00008 -1.94480 D42 1.76152 -0.00003 0.00000 -0.00051 -0.00051 1.76101 D43 0.00115 0.00000 0.00000 -0.00206 -0.00206 -0.00090 D44 -2.63717 -0.00001 0.00000 -0.00158 -0.00158 -2.63875 D45 2.63917 0.00001 0.00000 -0.00163 -0.00163 2.63754 D46 0.00085 0.00000 0.00000 -0.00115 -0.00115 -0.00030 D47 -0.45758 0.00000 0.00000 0.00108 0.00108 -0.45649 D48 2.68103 0.00000 0.00000 0.00116 0.00116 2.68219 D49 -3.12939 0.00000 0.00000 0.00083 0.00083 -3.12855 D50 0.00922 0.00001 0.00000 0.00091 0.00091 0.01013 D51 1.94502 0.00001 0.00000 -0.00002 -0.00003 1.94500 D52 -1.76095 0.00002 0.00000 -0.00048 -0.00048 -1.76143 D53 3.12783 0.00001 0.00000 0.00117 0.00117 3.12900 D54 -0.01066 0.00000 0.00000 0.00104 0.00104 -0.00962 D55 0.45595 0.00001 0.00000 0.00144 0.00144 0.45739 D56 -2.68254 0.00000 0.00000 0.00131 0.00131 -2.68123 D57 -0.01589 0.00000 0.00000 -0.00026 -0.00026 -0.01615 D58 3.12335 0.00000 0.00000 -0.00020 -0.00020 3.12315 D59 0.01642 0.00000 0.00000 -0.00046 -0.00046 0.01596 D60 -3.12272 0.00000 0.00000 -0.00057 -0.00057 -3.12329 D61 0.00296 -0.00001 0.00000 -0.00426 -0.00426 -0.00130 D62 -2.08529 0.00000 0.00000 -0.00454 -0.00454 -2.08983 D63 2.16852 -0.00001 0.00000 -0.00433 -0.00433 2.16419 D64 2.09178 -0.00002 0.00000 -0.00487 -0.00487 2.08691 D65 0.00353 -0.00002 0.00000 -0.00515 -0.00515 -0.00162 D66 -2.02585 -0.00002 0.00000 -0.00494 -0.00494 -2.03079 D67 -2.16267 0.00001 0.00000 -0.00440 -0.00440 -2.16707 D68 2.03227 0.00002 0.00000 -0.00469 -0.00469 2.02759 D69 0.00290 0.00001 0.00000 -0.00448 -0.00448 -0.00158 Item Value Threshold Converged? Maximum Force 0.000180 0.000015 NO RMS Force 0.000027 0.000010 NO Maximum Displacement 0.010884 0.000060 NO RMS Displacement 0.002706 0.000040 NO Predicted change in Energy=-4.440303D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129159 5.761646 -2.135137 2 6 0 -4.427678 3.524960 -1.322172 3 6 0 -5.177174 4.542364 -1.911631 4 6 0 -4.508194 5.694725 -2.330567 5 1 0 -2.535687 6.561658 -2.607074 6 1 0 -4.874473 2.533416 -1.142781 7 1 0 -6.229300 4.379141 -2.185977 8 1 0 -5.027368 6.449329 -2.938752 9 6 0 -3.416654 3.050363 -3.183500 10 1 0 -4.357698 2.671829 -3.589573 11 6 0 -2.740590 4.213622 -3.605527 12 1 0 -3.065597 4.893815 -4.396344 13 6 0 -2.384111 2.108923 -2.671461 14 6 0 -1.291109 3.989629 -3.353306 15 8 0 -0.275250 4.641870 -3.532918 16 8 0 -2.402892 0.980869 -2.205798 17 8 0 -1.115784 2.714952 -2.777711 18 6 0 -2.522953 5.126692 -0.931535 19 1 0 -2.546761 5.888760 -0.102711 20 1 0 -1.438549 4.896566 -1.117248 21 6 0 -3.251434 3.870362 -0.475705 22 1 0 -3.627403 4.021878 0.574978 23 1 0 -2.535715 3.004733 -0.432554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711056 0.000000 3 C 2.393944 1.394388 0.000000 4 C 1.394420 2.393997 1.396774 0.000000 5 H 1.102249 3.801596 3.396858 2.172283 0.000000 6 H 3.801626 1.102256 2.172241 3.396892 4.882705 7 H 3.394816 2.172930 1.099489 2.171146 4.310856 8 H 2.172994 3.394833 2.171160 1.099481 2.516168 9 C 2.921091 2.170703 2.634986 2.985231 3.665728 10 H 3.629278 2.423600 2.643092 3.278055 4.406336 11 C 2.170118 2.921341 2.985683 2.635074 2.559720 12 H 2.422855 3.630366 3.279645 2.643857 2.502797 13 C 3.766315 2.828764 3.781558 4.181616 4.455780 14 C 2.828852 3.765565 4.181560 3.781928 2.953162 15 O 3.369345 4.835033 5.164042 4.524596 3.106822 16 O 4.836144 3.369415 4.524094 5.164137 5.596773 17 O 3.707954 3.707202 4.537006 4.537338 4.103948 18 C 1.489736 2.519151 2.889104 2.494221 2.206065 19 H 2.118042 3.257681 3.464686 2.974594 2.593212 20 H 2.154675 3.295176 3.838466 3.395868 2.489141 21 C 2.519052 1.489752 2.494384 2.889336 3.506865 22 H 3.258798 2.118147 2.975890 3.466468 4.215185 23 H 3.294167 2.154433 3.395480 3.837862 4.168963 6 7 8 9 10 6 H 0.000000 7 H 2.516051 0.000000 8 H 4.310831 2.509380 0.000000 9 C 2.560665 3.266753 3.769253 0.000000 10 H 2.504597 2.896185 3.891212 1.092587 0.000000 11 C 3.666288 3.770095 3.266853 1.410086 2.234372 12 H 4.407855 3.893536 2.897023 2.234401 2.693997 13 C 2.952789 4.491666 5.088946 1.488166 2.248297 14 C 4.455050 5.089214 4.492394 2.330021 3.346099 15 O 5.595640 6.110154 5.118844 3.538843 4.533283 16 O 3.106304 5.117621 6.109759 2.503282 2.931799 17 O 4.102889 5.409964 5.410360 2.360333 3.342302 18 C 3.507043 3.983650 3.471367 3.190798 4.056823 19 H 4.214063 4.492220 3.809301 4.278373 5.078026 20 H 4.170216 4.935707 4.313765 3.404521 4.425299 21 C 2.206054 3.471538 3.983920 2.834052 3.515178 22 H 2.592566 3.810561 4.494298 3.887726 4.438406 23 H 2.489247 4.313474 4.935039 2.888917 3.660221 11 12 13 14 15 11 C 0.000000 12 H 1.092558 0.000000 13 C 2.330089 3.345933 0.000000 14 C 1.488214 2.248174 2.279610 0.000000 15 O 2.503312 2.931726 3.406645 1.220512 0.000000 16 O 3.538922 4.533080 1.220533 3.406680 4.437459 17 O 2.360357 3.342034 1.409686 1.409557 2.233797 18 C 2.833955 3.514769 3.486194 2.945391 3.471947 19 H 3.887593 4.437836 4.572975 3.968592 4.298932 20 H 2.890200 3.660569 3.328757 2.417484 2.693250 21 C 3.189762 4.056280 2.945550 3.483918 4.335833 22 H 4.277830 5.078380 3.967939 4.570637 5.338177 23 H 3.401638 4.422786 2.416229 3.324132 4.171591 16 17 18 19 20 16 O 0.000000 17 O 2.234004 0.000000 18 C 4.338895 3.347384 0.000000 19 H 5.341449 4.390487 1.126172 0.000000 20 H 4.177031 2.760571 1.124001 1.800518 0.000000 21 C 3.473099 3.345923 1.522114 2.170166 2.179730 22 H 4.298823 4.388258 2.170254 2.261039 2.901687 23 H 2.694079 2.756798 2.179875 2.902849 2.291639 21 22 23 21 C 0.000000 22 H 1.126163 0.000000 23 H 1.124024 1.800414 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371470 1.355089 0.132831 2 6 0 -1.369851 -1.355966 0.135536 3 6 0 -2.306121 -0.700165 -0.662987 4 6 0 -2.306947 0.696608 -0.664473 5 1 0 -1.213141 2.440885 0.028274 6 1 0 -1.210406 -2.441817 0.033207 7 1 0 -2.914175 -1.257587 -1.389918 8 1 0 -2.915506 1.251791 -1.392680 9 6 0 0.292443 -0.705351 -1.099548 10 1 0 -0.066029 -1.347634 -1.907456 11 6 0 0.291885 0.704735 -1.099932 12 1 0 -0.066332 1.346363 -1.908435 13 6 0 1.425738 -1.139512 -0.238279 14 6 0 1.424653 1.140098 -0.238493 15 8 0 1.884983 2.219252 0.097917 16 8 0 1.887157 -2.218206 0.098189 17 8 0 2.077403 0.000732 0.273964 18 6 0 -0.967161 0.762212 1.438336 19 1 0 -1.695470 1.131333 2.213950 20 1 0 0.042861 1.148350 1.745143 21 6 0 -0.965307 -0.759901 1.439535 22 1 0 -1.691423 -1.129701 2.216868 23 1 0 0.046093 -1.143287 1.745336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200824 0.8807800 0.6753792 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5543587799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000967 0.000002 -0.000968 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197448135E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026555 0.000016789 0.000001264 2 6 -0.000013850 0.000041810 -0.000009725 3 6 0.000010242 -0.000004233 0.000015980 4 6 0.000027353 -0.000018489 0.000007998 5 1 -0.000004105 0.000006404 0.000007549 6 1 0.000007772 0.000004030 -0.000011469 7 1 0.000001026 0.000000516 -0.000003970 8 1 -0.000000661 -0.000000766 -0.000001397 9 6 -0.000027889 -0.000016703 0.000005930 10 1 0.000016457 -0.000007261 -0.000001732 11 6 0.000017844 0.000000467 0.000009194 12 1 -0.000010390 -0.000000244 -0.000023375 13 6 0.000016462 0.000009737 0.000006220 14 6 -0.000023170 0.000008720 -0.000003543 15 8 0.000044207 0.000054335 -0.000017640 16 8 0.000002137 0.000009293 -0.000001842 17 8 -0.000038146 -0.000069789 0.000031901 18 6 -0.000014521 -0.000051013 0.000035103 19 1 0.000013209 0.000007748 -0.000007151 20 1 0.000002439 0.000018578 -0.000032560 21 6 0.000007562 -0.000008353 -0.000003492 22 1 -0.000006327 0.000001409 -0.000003340 23 1 -0.000001094 -0.000002987 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069789 RMS 0.000019783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068427 RMS 0.000013161 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 9 10 12 13 14 15 16 18 19 21 22 26 27 28 29 30 32 33 34 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.16929 0.00236 0.00573 0.00948 0.01032 Eigenvalues --- 0.01154 0.01222 0.01466 0.01702 0.01729 Eigenvalues --- 0.01953 0.02379 0.02805 0.02990 0.03493 Eigenvalues --- 0.03899 0.03996 0.04493 0.04639 0.04644 Eigenvalues --- 0.05132 0.06119 0.06450 0.06881 0.07460 Eigenvalues --- 0.08185 0.08515 0.09001 0.09128 0.09342 Eigenvalues --- 0.09712 0.10090 0.11670 0.12375 0.15155 Eigenvalues --- 0.16501 0.18095 0.21565 0.22078 0.27034 Eigenvalues --- 0.29380 0.33272 0.33899 0.34428 0.35246 Eigenvalues --- 0.35436 0.36047 0.36497 0.37512 0.38435 Eigenvalues --- 0.38581 0.39775 0.40273 0.41524 0.42919 Eigenvalues --- 0.45317 0.46696 0.51534 0.53860 0.57859 Eigenvalues --- 0.67577 0.97797 0.98940 Eigenvectors required to have negative eigenvalues: R7 R3 A26 A22 R13 1 0.33698 0.31443 0.28651 0.28628 -0.23470 R5 D41 D51 D44 D45 1 -0.21550 0.21361 -0.20121 -0.19785 0.19748 RFO step: Lambda0=3.406867150D-10 Lambda=-2.35267982D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080120 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63507 -0.00003 0.00000 -0.00012 -0.00012 2.63495 R2 2.08295 0.00000 0.00000 0.00001 0.00001 2.08295 R3 4.57853 0.00001 0.00000 0.00126 0.00126 4.57979 R4 2.81519 0.00000 0.00000 0.00007 0.00007 2.81526 R5 2.63501 -0.00002 0.00000 -0.00003 -0.00003 2.63498 R6 2.08296 -0.00001 0.00000 -0.00001 -0.00001 2.08295 R7 4.57994 -0.00001 0.00000 -0.00027 -0.00027 4.57967 R8 2.81522 -0.00001 0.00000 0.00002 0.00002 2.81524 R9 2.63952 -0.00001 0.00000 -0.00001 -0.00001 2.63951 R10 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R11 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R12 2.06469 -0.00001 0.00000 -0.00004 -0.00004 2.06465 R13 2.66468 0.00001 0.00000 0.00007 0.00007 2.66474 R14 2.81223 0.00000 0.00000 0.00004 0.00004 2.81227 R15 2.06464 0.00002 0.00000 0.00003 0.00003 2.06467 R16 2.81232 0.00000 0.00000 -0.00004 -0.00004 2.81228 R17 2.30647 -0.00001 0.00000 0.00001 0.00001 2.30648 R18 2.66392 -0.00002 0.00000 -0.00010 -0.00010 2.66382 R19 2.30643 0.00007 0.00000 0.00006 0.00006 2.30649 R20 2.66368 0.00006 0.00000 0.00018 0.00018 2.66386 R21 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R22 2.12405 0.00000 0.00000 0.00004 0.00004 2.12409 R23 2.87638 -0.00001 0.00000 -0.00006 -0.00006 2.87631 R24 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R25 2.12410 0.00000 0.00000 -0.00003 -0.00003 2.12407 A1 2.10285 0.00000 0.00000 -0.00007 -0.00007 2.10278 A2 1.44845 0.00001 0.00000 -0.00044 -0.00044 1.44800 A3 2.08887 0.00000 0.00000 0.00022 0.00022 2.08910 A4 1.41644 0.00000 0.00000 0.00057 0.00057 1.41701 A5 2.02214 0.00000 0.00000 -0.00005 -0.00005 2.02210 A6 2.20271 -0.00002 0.00000 -0.00042 -0.00042 2.20228 A7 2.10282 0.00000 0.00000 -0.00002 -0.00002 2.10280 A8 1.44735 0.00001 0.00000 0.00054 0.00054 1.44789 A9 2.08912 0.00001 0.00000 -0.00001 -0.00001 2.08911 A10 1.41751 -0.00001 0.00000 -0.00049 -0.00049 1.41702 A11 2.02210 0.00000 0.00000 -0.00002 -0.00002 2.02208 A12 2.20234 -0.00002 0.00000 0.00004 0.00004 2.20238 A13 2.06158 0.00000 0.00000 -0.00008 -0.00008 2.06150 A14 2.10775 0.00000 0.00000 0.00007 0.00007 2.10782 A15 2.10128 0.00000 0.00000 -0.00001 -0.00001 2.10127 A16 2.06147 0.00001 0.00000 0.00006 0.00006 2.06153 A17 2.10782 0.00000 0.00000 -0.00002 -0.00002 2.10780 A18 2.10132 0.00000 0.00000 -0.00003 -0.00003 2.10128 A19 2.19879 -0.00001 0.00000 -0.00005 -0.00005 2.19874 A20 2.10169 0.00001 0.00000 -0.00010 -0.00010 2.10159 A21 1.86732 0.00000 0.00000 -0.00006 -0.00006 1.86727 A22 1.10985 -0.00003 0.00000 -0.00018 -0.00018 1.10967 A23 2.19889 -0.00002 0.00000 -0.00008 -0.00008 2.19881 A24 1.86720 0.00001 0.00000 0.00006 0.00006 1.86726 A25 2.10146 0.00002 0.00000 0.00002 0.00002 2.10149 A26 1.10992 -0.00003 0.00000 -0.00027 -0.00028 1.10965 A27 2.35362 0.00000 0.00000 -0.00005 -0.00005 2.35357 A28 1.90325 0.00001 0.00000 0.00005 0.00005 1.90330 A29 2.02632 -0.00001 0.00000 0.00000 0.00000 2.02632 A30 2.35362 -0.00002 0.00000 -0.00007 -0.00007 2.35355 A31 1.90335 -0.00002 0.00000 -0.00006 -0.00006 1.90329 A32 2.02621 0.00004 0.00000 0.00014 0.00014 2.02634 A33 1.88350 0.00001 0.00000 0.00001 0.00001 1.88351 A34 1.87296 0.00000 0.00000 0.00006 0.00006 1.87302 A35 1.92448 -0.00003 0.00000 -0.00042 -0.00042 1.92406 A36 1.98122 0.00000 0.00000 0.00004 0.00004 1.98125 A37 1.85515 0.00000 0.00000 -0.00020 -0.00020 1.85496 A38 1.90499 0.00000 0.00000 0.00019 0.00019 1.90518 A39 1.92009 0.00003 0.00000 0.00032 0.00032 1.92040 A40 1.98132 -0.00001 0.00000 -0.00007 -0.00007 1.98125 A41 1.87309 0.00000 0.00000 -0.00012 -0.00012 1.87297 A42 1.92411 0.00000 0.00000 0.00008 0.00008 1.92419 A43 1.90512 0.00000 0.00000 0.00001 0.00001 1.90513 A44 1.92026 0.00001 0.00000 0.00006 0.00006 1.92032 A45 1.85498 0.00000 0.00000 0.00005 0.00005 1.85503 D1 2.94898 0.00000 0.00000 0.00007 0.00007 2.94905 D2 -0.02348 0.00000 0.00000 0.00000 0.00000 -0.02348 D3 1.63308 -0.00001 0.00000 -0.00035 -0.00035 1.63273 D4 -1.33938 -0.00001 0.00000 -0.00041 -0.00041 -1.33980 D5 -0.60003 0.00001 0.00000 0.00037 0.00037 -0.59966 D6 2.71070 0.00001 0.00000 0.00030 0.00030 2.71100 D7 -1.92878 0.00000 0.00000 -0.00057 -0.00057 -1.92935 D8 2.21744 0.00000 0.00000 -0.00048 -0.00048 2.21696 D9 0.19864 0.00000 0.00000 -0.00077 -0.00077 0.19788 D10 -1.53142 -0.00001 0.00000 -0.00150 -0.00150 -1.53292 D11 2.73833 0.00001 0.00000 -0.00108 -0.00108 2.73725 D12 0.57495 -0.00001 0.00000 -0.00120 -0.00120 0.57374 D13 1.22096 -0.00001 0.00000 -0.00122 -0.00122 1.21974 D14 -0.79248 0.00001 0.00000 -0.00080 -0.00080 -0.79328 D15 -2.95586 -0.00001 0.00000 -0.00092 -0.00092 -2.95679 D16 2.93534 -0.00001 0.00000 -0.00073 -0.00073 2.93461 D17 0.92190 0.00000 0.00000 -0.00031 -0.00031 0.92159 D18 -1.24148 -0.00001 0.00000 -0.00043 -0.00043 -1.24191 D19 -2.94904 0.00000 0.00000 -0.00005 -0.00005 -2.94909 D20 0.02349 0.00000 0.00000 -0.00016 -0.00016 0.02332 D21 -1.63255 0.00001 0.00000 -0.00028 -0.00028 -1.63284 D22 1.33998 0.00000 0.00000 -0.00040 -0.00040 1.33958 D23 0.59950 0.00000 0.00000 0.00009 0.00009 0.59959 D24 -2.71115 -0.00001 0.00000 -0.00002 -0.00002 -2.71117 D25 1.93008 0.00001 0.00000 -0.00059 -0.00059 1.92949 D26 -2.21614 0.00000 0.00000 -0.00063 -0.00064 -2.21677 D27 -0.19668 -0.00001 0.00000 -0.00101 -0.00101 -0.19769 D28 -0.57291 0.00000 0.00000 -0.00094 -0.00094 -0.57385 D29 1.53376 0.00000 0.00000 -0.00106 -0.00106 1.53270 D30 -2.73631 0.00000 0.00000 -0.00102 -0.00102 -2.73733 D31 2.95745 0.00000 0.00000 -0.00080 -0.00080 2.95665 D32 -1.21906 -0.00001 0.00000 -0.00092 -0.00092 -1.21998 D33 0.79406 -0.00001 0.00000 -0.00089 -0.00089 0.79317 D34 1.24186 0.00002 0.00000 -0.00013 -0.00013 1.24173 D35 -2.93465 0.00001 0.00000 -0.00025 -0.00025 -2.93490 D36 -0.92154 0.00001 0.00000 -0.00022 -0.00022 -0.92175 D37 -0.00012 0.00000 0.00000 0.00020 0.00020 0.00008 D38 2.97300 0.00000 0.00000 0.00026 0.00026 2.97326 D39 -2.97330 0.00000 0.00000 0.00030 0.00030 -2.97300 D40 -0.00019 0.00000 0.00000 0.00037 0.00037 0.00018 D41 -1.94480 -0.00002 0.00000 -0.00027 -0.00027 -1.94506 D42 1.76101 -0.00002 0.00000 0.00023 0.00023 1.76123 D43 -0.00090 0.00000 0.00000 0.00080 0.00080 -0.00010 D44 -2.63875 0.00000 0.00000 0.00078 0.00078 -2.63796 D45 2.63754 0.00001 0.00000 0.00035 0.00035 2.63789 D46 -0.00030 0.00000 0.00000 0.00033 0.00033 0.00003 D47 -0.45649 0.00000 0.00000 -0.00056 -0.00056 -0.45705 D48 2.68219 0.00000 0.00000 -0.00064 -0.00064 2.68155 D49 -3.12855 0.00000 0.00000 -0.00015 -0.00015 -3.12870 D50 0.01013 0.00000 0.00000 -0.00023 -0.00023 0.00990 D51 1.94500 0.00002 0.00000 0.00008 0.00008 1.94508 D52 -1.76143 0.00002 0.00000 0.00011 0.00011 -1.76132 D53 3.12900 0.00000 0.00000 -0.00022 -0.00022 3.12878 D54 -0.00962 0.00000 0.00000 -0.00033 -0.00033 -0.00995 D55 0.45739 0.00000 0.00000 -0.00021 -0.00021 0.45718 D56 -2.68123 0.00000 0.00000 -0.00031 -0.00031 -2.68154 D57 -0.01615 0.00000 0.00000 0.00003 0.00003 -0.01612 D58 3.12315 0.00000 0.00000 -0.00004 -0.00004 3.12311 D59 0.01596 0.00000 0.00000 0.00018 0.00018 0.01614 D60 -3.12329 0.00000 0.00000 0.00010 0.00010 -3.12319 D61 -0.00130 0.00000 0.00000 0.00138 0.00138 0.00008 D62 -2.08983 0.00000 0.00000 0.00158 0.00158 -2.08825 D63 2.16419 0.00000 0.00000 0.00148 0.00148 2.16567 D64 2.08691 0.00000 0.00000 0.00161 0.00161 2.08852 D65 -0.00162 0.00000 0.00000 0.00181 0.00181 0.00019 D66 -2.03079 0.00000 0.00000 0.00171 0.00171 -2.02908 D67 -2.16707 0.00001 0.00000 0.00166 0.00166 -2.16541 D68 2.02759 0.00002 0.00000 0.00186 0.00186 2.02945 D69 -0.00158 0.00001 0.00000 0.00176 0.00176 0.00018 Item Value Threshold Converged? Maximum Force 0.000068 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.003343 0.000060 NO RMS Displacement 0.000801 0.000040 NO Predicted change in Energy=-1.174667D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129073 5.761621 -2.134770 2 6 0 -4.427929 3.524966 -1.322476 3 6 0 -5.177239 4.542503 -1.911902 4 6 0 -4.508031 5.694894 -2.330367 5 1 0 -2.535543 6.561794 -2.606365 6 1 0 -4.874823 2.533419 -1.143391 7 1 0 -6.229265 4.379401 -2.186690 8 1 0 -5.027061 6.449789 -2.938326 9 6 0 -3.416539 3.050224 -3.183185 10 1 0 -4.357228 2.671015 -3.589395 11 6 0 -2.740896 4.213595 -3.605696 12 1 0 -3.066401 4.893479 -4.396596 13 6 0 -2.383564 2.109416 -2.670793 14 6 0 -1.291286 3.990145 -3.353870 15 8 0 -0.275700 4.642682 -3.534173 16 8 0 -2.401925 0.981588 -2.204558 17 8 0 -1.115483 2.715739 -2.777581 18 6 0 -2.522690 5.125904 -0.931614 19 1 0 -2.544991 5.887913 -0.102701 20 1 0 -1.438593 4.895125 -1.118421 21 6 0 -3.251970 3.870175 -0.475518 22 1 0 -3.628591 4.022480 0.574823 23 1 0 -2.536712 3.004233 -0.431438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710991 0.000000 3 C 2.393930 1.394371 0.000000 4 C 1.394358 2.393919 1.396767 0.000000 5 H 1.102252 3.801555 3.396818 2.172188 0.000000 6 H 3.801547 1.102248 2.172206 3.396818 4.882656 7 H 3.394763 2.172956 1.099486 2.171131 4.310748 8 H 2.172932 3.394778 2.171138 1.099488 2.516030 9 C 2.921212 2.170375 2.634980 2.985453 3.666060 10 H 3.629896 2.423459 2.643646 3.278984 4.407159 11 C 2.170412 2.921195 2.985445 2.635048 2.560248 12 H 2.423521 3.629986 3.279104 2.643835 2.503999 13 C 3.765860 2.828634 3.781593 4.181495 4.455437 14 C 2.828745 3.765831 4.181507 3.781690 2.953019 15 O 3.369286 4.835483 5.163998 4.524259 3.106559 16 O 4.835528 3.369204 4.524172 5.163988 5.596249 17 O 3.707445 3.707355 4.536995 4.537042 4.103416 18 C 1.489772 2.519069 2.889282 2.494361 2.206069 19 H 2.118113 3.258347 3.465842 2.975445 2.592786 20 H 2.154415 3.294708 3.838154 3.395569 2.488988 21 C 2.519084 1.489760 2.494370 2.889247 3.506935 22 H 3.258224 2.118066 2.975321 3.465618 4.214597 23 H 3.294756 2.154487 3.395649 3.838188 4.169719 6 7 8 9 10 6 H 0.000000 7 H 2.516076 0.000000 8 H 4.310791 2.509334 0.000000 9 C 2.560164 3.266672 3.769718 0.000000 10 H 2.503952 2.896668 3.892518 1.092567 0.000000 11 C 3.666003 3.769587 3.266879 1.410120 2.234356 12 H 4.407223 3.892514 2.897039 2.234402 2.693910 13 C 2.952813 4.491837 5.089055 1.488188 2.248238 14 C 4.455334 5.088956 4.492053 2.330082 3.345979 15 O 5.596138 6.109825 5.118212 3.538924 4.533144 16 O 3.106362 5.118007 6.109908 2.503280 2.931749 17 O 4.103225 5.409963 5.410121 2.360350 3.342149 18 C 3.506900 3.983865 3.471518 3.190138 4.056576 19 H 4.214710 4.493606 3.810136 4.278020 5.078353 20 H 4.169646 4.935353 4.313483 3.402819 4.423891 21 C 2.206041 3.471556 3.983814 2.833878 3.515083 22 H 2.592808 3.810099 4.493302 3.887528 4.438253 23 H 2.489037 4.313577 4.935401 2.889346 3.660329 11 12 13 14 15 11 C 0.000000 12 H 1.092575 0.000000 13 C 2.330085 3.345993 0.000000 14 C 1.488192 2.248183 2.279650 0.000000 15 O 2.503282 2.931669 3.406751 1.220544 0.000000 16 O 3.538920 4.533151 1.220536 3.406736 4.437603 17 O 2.360363 3.342132 1.409632 1.409654 2.234004 18 C 2.833837 3.515074 3.484723 2.945103 3.472144 19 H 3.887504 4.438276 4.571454 3.967796 4.298288 20 H 2.889119 3.660081 3.326109 2.416179 2.692936 21 C 3.190164 4.056653 2.945103 3.484765 4.337087 22 H 4.277998 5.078356 3.967862 4.571507 5.339511 23 H 3.402963 4.424059 2.416373 3.326216 4.174165 16 17 18 19 20 16 O 0.000000 17 O 2.233959 0.000000 18 C 4.337087 3.346150 0.000000 19 H 5.339504 4.388754 1.126167 0.000000 20 H 4.174144 2.758067 1.124021 1.800398 0.000000 21 C 3.472189 3.346161 1.522080 2.170272 2.179950 22 H 4.298453 4.388838 2.170233 2.261210 2.902529 23 H 2.693179 2.758171 2.179876 2.902370 2.292004 21 22 23 21 C 0.000000 22 H 1.126169 0.000000 23 H 1.124008 1.800442 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370685 1.355494 0.134228 2 6 0 -1.370600 -1.355497 0.134288 3 6 0 -2.306538 -0.698433 -0.663558 4 6 0 -2.306601 0.698333 -0.663541 5 1 0 -1.211932 2.441334 0.030756 6 1 0 -1.211732 -2.441322 0.030864 7 1 0 -2.914817 -1.254731 -1.391156 8 1 0 -2.915063 1.254603 -1.391010 9 6 0 0.292070 -0.705061 -1.099808 10 1 0 -0.066147 -1.346928 -1.908133 11 6 0 0.292071 0.705060 -1.099817 12 1 0 -0.066051 1.346983 -1.908151 13 6 0 1.425066 -1.139826 -0.238413 14 6 0 1.425096 1.139825 -0.238453 15 8 0 1.885918 2.218810 0.097945 16 8 0 1.885922 -2.218793 0.097965 17 8 0 2.077244 -0.000014 0.273988 18 6 0 -0.965852 0.761069 1.438908 19 1 0 -1.692739 1.130694 2.215610 20 1 0 0.044922 1.146079 1.744727 21 6 0 -0.965867 -0.761011 1.438957 22 1 0 -1.692924 -1.130516 2.215560 23 1 0 0.044866 -1.145925 1.744986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200609 0.8808682 0.6754201 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5599945439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000260 -0.000038 0.000224 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198446618E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011559 0.000001581 0.000006503 2 6 -0.000002517 -0.000009290 -0.000003197 3 6 0.000004062 0.000008853 0.000000613 4 6 -0.000020562 0.000001475 0.000001975 5 1 0.000002087 -0.000002836 0.000000850 6 1 -0.000000689 -0.000002089 0.000000474 7 1 -0.000001202 -0.000000131 0.000004015 8 1 0.000000223 -0.000001751 -0.000003500 9 6 0.000012175 0.000014285 -0.000002760 10 1 -0.000005779 -0.000006247 -0.000001850 11 6 0.000007262 -0.000013187 -0.000001224 12 1 -0.000006160 0.000002351 0.000001466 13 6 0.000002373 -0.000001622 -0.000005949 14 6 0.000011882 0.000000477 0.000009999 15 8 -0.000017493 -0.000019611 0.000004219 16 8 -0.000000016 0.000003020 0.000001824 17 8 0.000001250 0.000018267 -0.000007596 18 6 0.000005907 0.000010083 -0.000011820 19 1 -0.000006665 -0.000001959 0.000000573 20 1 -0.000001187 -0.000011237 0.000005128 21 6 -0.000000480 0.000014223 0.000002933 22 1 0.000001579 -0.000000455 0.000000738 23 1 0.000002391 -0.000004201 -0.000003414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020562 RMS 0.000007316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025663 RMS 0.000004250 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 9 10 12 13 14 15 16 18 19 21 22 26 27 28 29 30 32 33 34 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.16943 0.00191 0.00546 0.00902 0.01038 Eigenvalues --- 0.01141 0.01238 0.01436 0.01677 0.01728 Eigenvalues --- 0.01939 0.02360 0.02816 0.02980 0.03496 Eigenvalues --- 0.03906 0.04021 0.04488 0.04625 0.04654 Eigenvalues --- 0.05124 0.06099 0.06502 0.06881 0.07463 Eigenvalues --- 0.08187 0.08497 0.08997 0.09127 0.09346 Eigenvalues --- 0.09714 0.10091 0.11670 0.12407 0.15192 Eigenvalues --- 0.16522 0.18114 0.21572 0.22119 0.27078 Eigenvalues --- 0.29436 0.33284 0.33998 0.34486 0.35247 Eigenvalues --- 0.35494 0.36077 0.36528 0.37525 0.38459 Eigenvalues --- 0.38594 0.39778 0.40277 0.41525 0.42936 Eigenvalues --- 0.45320 0.46727 0.51557 0.53920 0.57976 Eigenvalues --- 0.67662 0.97935 0.98983 Eigenvectors required to have negative eigenvalues: R7 R3 A26 A22 R13 1 0.33840 0.31422 0.28632 0.28605 -0.23506 R5 D41 D51 D44 D45 1 -0.21390 0.21375 -0.20031 -0.19794 0.19743 RFO step: Lambda0=5.961324490D-11 Lambda=-1.63570367D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011608 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63495 0.00002 0.00000 0.00004 0.00004 2.63500 R2 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R3 4.57979 0.00000 0.00000 -0.00002 -0.00002 4.57977 R4 2.81526 -0.00001 0.00000 -0.00002 -0.00002 2.81524 R5 2.63498 0.00000 0.00000 0.00001 0.00001 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.57967 0.00000 0.00000 -0.00006 -0.00006 4.57961 R8 2.81524 0.00000 0.00000 0.00001 0.00001 2.81525 R9 2.63951 0.00000 0.00000 -0.00001 -0.00001 2.63949 R10 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06465 0.00001 0.00000 0.00002 0.00002 2.06467 R13 2.66474 -0.00001 0.00000 -0.00002 -0.00002 2.66472 R14 2.81227 0.00000 0.00000 0.00001 0.00001 2.81228 R15 2.06467 0.00000 0.00000 0.00001 0.00001 2.06467 R16 2.81228 0.00000 0.00000 -0.00001 -0.00001 2.81227 R17 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30647 R18 2.66382 0.00000 0.00000 -0.00001 -0.00001 2.66380 R19 2.30649 -0.00003 0.00000 -0.00003 -0.00003 2.30647 R20 2.66386 -0.00002 0.00000 -0.00006 -0.00006 2.66380 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R23 2.87631 -0.00001 0.00000 0.00000 0.00000 2.87632 R24 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R25 2.12407 0.00000 0.00000 0.00001 0.00001 2.12408 A1 2.10278 0.00000 0.00000 0.00003 0.00003 2.10282 A2 1.44800 0.00000 0.00000 -0.00010 -0.00010 1.44790 A3 2.08910 0.00000 0.00000 -0.00001 -0.00001 2.08909 A4 1.41701 0.00000 0.00000 0.00004 0.00004 1.41705 A5 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02208 A6 2.20228 0.00000 0.00000 0.00006 0.00006 2.20234 A7 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 A8 1.44789 0.00001 0.00000 0.00016 0.00016 1.44805 A9 2.08911 0.00000 0.00000 -0.00005 -0.00005 2.08906 A10 1.41702 0.00000 0.00000 -0.00008 -0.00008 1.41694 A11 2.02208 0.00000 0.00000 0.00002 0.00002 2.02209 A12 2.20238 0.00000 0.00000 -0.00002 -0.00002 2.20235 A13 2.06150 0.00000 0.00000 0.00002 0.00002 2.06152 A14 2.10782 0.00000 0.00000 -0.00003 -0.00003 2.10779 A15 2.10127 0.00000 0.00000 0.00002 0.00002 2.10130 A16 2.06153 0.00000 0.00000 -0.00002 -0.00002 2.06152 A17 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A18 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A19 2.19874 0.00000 0.00000 0.00006 0.00006 2.19880 A20 2.10159 0.00000 0.00000 -0.00007 -0.00007 2.10152 A21 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86725 A22 1.10967 0.00000 0.00000 0.00002 0.00002 1.10969 A23 2.19881 0.00000 0.00000 -0.00005 -0.00005 2.19875 A24 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A25 2.10149 0.00000 0.00000 0.00010 0.00010 2.10159 A26 1.10965 0.00000 0.00000 0.00000 0.00000 1.10965 A27 2.35357 0.00000 0.00000 0.00001 0.00001 2.35358 A28 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A29 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A30 2.35355 0.00001 0.00000 0.00004 0.00004 2.35358 A31 1.90329 0.00001 0.00000 0.00001 0.00001 1.90330 A32 2.02634 -0.00001 0.00000 -0.00005 -0.00005 2.02630 A33 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A34 1.87302 0.00000 0.00000 -0.00002 -0.00002 1.87300 A35 1.92406 0.00001 0.00000 0.00013 0.00013 1.92419 A36 1.98125 0.00000 0.00000 0.00001 0.00001 1.98127 A37 1.85496 0.00000 0.00000 0.00008 0.00008 1.85503 A38 1.90518 0.00000 0.00000 -0.00005 -0.00005 1.90513 A39 1.92040 -0.00001 0.00000 -0.00014 -0.00014 1.92026 A40 1.98125 0.00000 0.00000 -0.00001 -0.00001 1.98124 A41 1.87297 0.00000 0.00000 0.00002 0.00002 1.87299 A42 1.92419 0.00000 0.00000 -0.00002 -0.00002 1.92417 A43 1.90513 0.00000 0.00000 0.00001 0.00001 1.90513 A44 1.92032 0.00000 0.00000 0.00000 0.00000 1.92032 A45 1.85503 0.00000 0.00000 0.00001 0.00001 1.85504 D1 2.94905 0.00000 0.00000 0.00001 0.00001 2.94906 D2 -0.02348 0.00000 0.00000 0.00009 0.00009 -0.02339 D3 1.63273 0.00000 0.00000 0.00004 0.00004 1.63277 D4 -1.33980 0.00000 0.00000 0.00012 0.00012 -1.33968 D5 -0.59966 0.00000 0.00000 0.00003 0.00003 -0.59962 D6 2.71100 0.00000 0.00000 0.00011 0.00011 2.71111 D7 -1.92935 0.00000 0.00000 -0.00017 -0.00017 -1.92952 D8 2.21696 0.00000 0.00000 -0.00022 -0.00022 2.21673 D9 0.19788 0.00000 0.00000 -0.00025 -0.00025 0.19763 D10 -1.53292 0.00000 0.00000 0.00007 0.00007 -1.53285 D11 2.73725 0.00000 0.00000 -0.00008 -0.00008 2.73717 D12 0.57374 0.00000 0.00000 0.00000 0.00000 0.57374 D13 1.21974 0.00000 0.00000 0.00010 0.00010 1.21984 D14 -0.79328 0.00000 0.00000 -0.00005 -0.00005 -0.79333 D15 -2.95679 0.00000 0.00000 0.00003 0.00003 -2.95675 D16 2.93461 0.00000 0.00000 0.00018 0.00018 2.93479 D17 0.92159 -0.00001 0.00000 0.00003 0.00003 0.92162 D18 -1.24191 0.00000 0.00000 0.00011 0.00011 -1.24180 D19 -2.94909 0.00000 0.00000 0.00006 0.00006 -2.94903 D20 0.02332 0.00000 0.00000 0.00013 0.00013 0.02346 D21 -1.63284 0.00000 0.00000 0.00007 0.00007 -1.63277 D22 1.33958 0.00000 0.00000 0.00014 0.00014 1.33972 D23 0.59959 0.00000 0.00000 0.00013 0.00013 0.59973 D24 -2.71117 0.00000 0.00000 0.00021 0.00021 -2.71097 D25 1.92949 0.00000 0.00000 -0.00017 -0.00017 1.92932 D26 -2.21677 0.00000 0.00000 -0.00018 -0.00018 -2.21695 D27 -0.19769 0.00000 0.00000 -0.00022 -0.00022 -0.19792 D28 -0.57385 0.00000 0.00000 -0.00010 -0.00010 -0.57395 D29 1.53270 0.00000 0.00000 -0.00008 -0.00008 1.53262 D30 -2.73733 0.00000 0.00000 -0.00007 -0.00007 -2.73740 D31 2.95665 0.00000 0.00000 -0.00003 -0.00003 2.95663 D32 -1.21998 0.00000 0.00000 -0.00001 -0.00001 -1.21999 D33 0.79317 0.00000 0.00000 0.00000 0.00000 0.79317 D34 1.24173 0.00000 0.00000 0.00008 0.00008 1.24181 D35 -2.93490 0.00000 0.00000 0.00009 0.00009 -2.93481 D36 -0.92175 0.00000 0.00000 0.00010 0.00010 -0.92165 D37 0.00008 0.00000 0.00000 -0.00010 -0.00010 -0.00003 D38 2.97326 0.00000 0.00000 -0.00018 -0.00018 2.97308 D39 -2.97300 0.00000 0.00000 -0.00017 -0.00017 -2.97317 D40 0.00018 0.00000 0.00000 -0.00025 -0.00025 -0.00006 D41 -1.94506 0.00000 0.00000 0.00000 0.00000 -1.94507 D42 1.76123 0.00000 0.00000 0.00005 0.00005 1.76128 D43 -0.00010 0.00000 0.00000 0.00018 0.00018 0.00009 D44 -2.63796 0.00000 0.00000 0.00004 0.00004 -2.63792 D45 2.63789 0.00000 0.00000 0.00012 0.00012 2.63801 D46 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D47 -0.45705 0.00000 0.00000 -0.00002 -0.00002 -0.45707 D48 2.68155 0.00000 0.00000 0.00003 0.00003 2.68158 D49 -3.12870 0.00000 0.00000 0.00000 0.00000 -3.12871 D50 0.00990 0.00000 0.00000 0.00004 0.00004 0.00994 D51 1.94508 0.00000 0.00000 -0.00002 -0.00002 1.94506 D52 -1.76132 0.00000 0.00000 0.00010 0.00010 -1.76122 D53 3.12878 0.00000 0.00000 -0.00008 -0.00008 3.12870 D54 -0.00995 0.00000 0.00000 -0.00001 -0.00001 -0.00995 D55 0.45718 0.00000 0.00000 -0.00016 -0.00016 0.45703 D56 -2.68154 0.00000 0.00000 -0.00009 -0.00009 -2.68163 D57 -0.01612 0.00000 0.00000 -0.00005 -0.00005 -0.01617 D58 3.12311 0.00000 0.00000 -0.00001 -0.00001 3.12310 D59 0.01614 0.00000 0.00000 0.00003 0.00003 0.01617 D60 -3.12319 0.00000 0.00000 0.00009 0.00009 -3.12310 D61 0.00008 0.00000 0.00000 0.00004 0.00004 0.00012 D62 -2.08825 0.00000 0.00000 0.00001 0.00001 -2.08823 D63 2.16567 0.00000 0.00000 0.00000 0.00000 2.16567 D64 2.08852 0.00000 0.00000 -0.00001 -0.00001 2.08851 D65 0.00019 0.00000 0.00000 -0.00003 -0.00003 0.00016 D66 -2.02908 0.00000 0.00000 -0.00005 -0.00005 -2.02913 D67 -2.16541 0.00000 0.00000 -0.00003 -0.00003 -2.16544 D68 2.02945 0.00000 0.00000 -0.00005 -0.00005 2.02939 D69 0.00018 0.00000 0.00000 -0.00007 -0.00007 0.00011 Item Value Threshold Converged? Maximum Force 0.000026 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000477 0.000060 NO RMS Displacement 0.000116 0.000040 NO Predicted change in Energy=-8.148678D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129009 5.761587 -2.134773 2 6 0 -4.427979 3.524979 -1.322517 3 6 0 -5.177247 4.542592 -1.911880 4 6 0 -4.507990 5.694932 -2.330386 5 1 0 -2.535400 6.561698 -2.606367 6 1 0 -4.874923 2.533448 -1.143459 7 1 0 -6.229326 4.379578 -2.186519 8 1 0 -5.026959 6.449792 -2.938441 9 6 0 -3.416500 3.050202 -3.183165 10 1 0 -4.357162 2.670840 -3.589326 11 6 0 -2.740940 4.213582 -3.605740 12 1 0 -3.066612 4.893445 -4.396596 13 6 0 -2.383437 2.109478 -2.670777 14 6 0 -1.291314 3.990233 -3.353932 15 8 0 -0.275754 4.642756 -3.534327 16 8 0 -2.401693 0.981671 -2.204494 17 8 0 -1.115413 2.715901 -2.777588 18 6 0 -2.522690 5.125844 -0.931614 19 1 0 -2.545036 5.887847 -0.102697 20 1 0 -1.438615 4.894873 -1.118298 21 6 0 -3.252038 3.870156 -0.475511 22 1 0 -3.628677 4.022491 0.574817 23 1 0 -2.536817 3.004173 -0.431414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710996 0.000000 3 C 2.393931 1.394377 0.000000 4 C 1.394381 2.393930 1.396760 0.000000 5 H 1.102248 3.801552 3.396831 2.172225 0.000000 6 H 3.801553 1.102250 2.172218 3.396825 4.882650 7 H 3.394789 2.172946 1.099487 2.171140 4.310802 8 H 2.172953 3.394779 2.171135 1.099487 2.516081 9 C 2.921196 2.170372 2.635075 2.985495 3.666011 10 H 3.629987 2.423425 2.643827 3.279148 4.407245 11 C 2.170406 2.921195 2.985464 2.635031 2.560204 12 H 2.423511 3.629874 3.278977 2.643705 2.504032 13 C 3.765777 2.828710 3.781711 4.181516 4.455279 14 C 2.828633 3.765870 4.181517 3.781620 2.952801 15 O 3.369214 4.835546 5.164010 4.524199 3.106356 16 O 4.835437 3.369293 4.524321 5.164027 5.596078 17 O 3.707288 3.707416 4.537041 4.536981 4.103149 18 C 1.489759 2.519067 2.889252 2.494362 2.206046 19 H 2.118088 3.258310 3.465745 2.975400 2.592785 20 H 2.154494 3.294634 3.838130 3.395632 2.489095 21 C 2.519086 1.489766 2.494345 2.889253 3.506924 22 H 3.258220 2.118084 2.975271 3.465611 4.214589 23 H 3.294761 2.154482 3.395641 3.838203 4.169701 6 7 8 9 10 6 H 0.000000 7 H 2.516064 0.000000 8 H 4.310780 2.509354 0.000000 9 C 2.560163 3.266884 3.769705 0.000000 10 H 2.503840 2.897007 3.892654 1.092578 0.000000 11 C 3.666001 3.769692 3.266773 1.410108 2.234389 12 H 4.407094 3.892462 2.896790 2.234363 2.693915 13 C 2.952956 4.492073 5.089025 1.488195 2.248210 14 C 4.455408 5.089047 4.491893 2.330072 3.345987 15 O 5.596230 6.109900 5.118047 3.538903 4.533142 16 O 3.106553 5.118288 6.109914 2.503289 2.931708 17 O 4.103362 5.410110 5.409991 2.360350 3.342138 18 C 3.506907 3.983824 3.471535 3.190089 4.056571 19 H 4.214684 4.493461 3.810141 4.277963 5.078338 20 H 4.169553 4.935335 4.313572 3.402722 4.423824 21 C 2.206060 3.471499 3.983829 2.833860 3.515039 22 H 2.592847 3.809969 4.493325 3.887518 4.438213 23 H 2.489042 4.313555 4.935410 2.889307 3.660215 11 12 13 14 15 11 C 0.000000 12 H 1.092579 0.000000 13 C 2.330068 3.345990 0.000000 14 C 1.488189 2.248248 2.279621 0.000000 15 O 2.503285 2.931764 3.406692 1.220530 0.000000 16 O 3.538902 4.533145 1.220533 3.406699 4.437524 17 O 2.360343 3.342164 1.409625 1.409622 2.233932 18 C 2.833867 3.515104 3.484615 2.945084 3.472206 19 H 3.887525 4.438293 4.571348 3.967781 4.298369 20 H 2.889217 3.660275 3.325853 2.416222 2.693141 21 C 3.190218 4.056649 2.945105 3.484847 4.337226 22 H 4.278042 5.078329 3.967886 4.571583 5.339652 23 H 3.403039 4.424104 2.416350 3.326364 4.174378 16 17 18 19 20 16 O 0.000000 17 O 2.233944 0.000000 18 C 4.336938 3.346024 0.000000 19 H 5.339350 4.388634 1.126167 0.000000 20 H 4.173786 2.757829 1.124018 1.800447 0.000000 21 C 3.472148 3.346196 1.522080 2.170235 2.179844 22 H 4.298447 4.388883 2.170237 2.261163 2.902423 23 H 2.693063 2.758264 2.179882 2.902360 2.291855 21 22 23 21 C 0.000000 22 H 1.126167 0.000000 23 H 1.124016 1.800452 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370525 1.355541 0.134382 2 6 0 -1.370728 -1.355456 0.134113 3 6 0 -2.306658 -0.698190 -0.663588 4 6 0 -2.306543 0.698571 -0.663463 5 1 0 -1.211603 2.441366 0.031040 6 1 0 -1.211974 -2.441285 0.030544 7 1 0 -2.915119 -1.254377 -1.391119 8 1 0 -2.914872 1.254978 -1.390939 9 6 0 0.292046 -0.705027 -1.099840 10 1 0 -0.066130 -1.346924 -1.908175 11 6 0 0.292099 0.705080 -1.099815 12 1 0 -0.066110 1.346991 -1.908125 13 6 0 1.425037 -1.139837 -0.238449 14 6 0 1.425120 1.139784 -0.238419 15 8 0 1.886040 2.218710 0.097980 16 8 0 1.885871 -2.218814 0.097919 17 8 0 2.077206 -0.000055 0.274012 18 6 0 -0.965762 0.760916 1.438978 19 1 0 -1.692650 1.130493 2.215701 20 1 0 0.045090 1.145622 1.744914 21 6 0 -0.965959 -0.761164 1.438867 22 1 0 -1.693063 -1.130669 2.215422 23 1 0 0.044737 -1.146233 1.744851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200837 0.8808623 0.6754222 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5608803569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 -0.000001 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198493685E-01 A.U. after 9 cycles NFock= 8 Conv=0.89D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003418 -0.000002280 -0.000005603 2 6 0.000001621 -0.000002167 0.000002725 3 6 -0.000001174 0.000002241 -0.000000041 4 6 0.000003237 -0.000000259 0.000003679 5 1 -0.000000293 -0.000000001 -0.000000813 6 1 0.000000404 0.000000501 0.000000523 7 1 0.000000339 -0.000000009 -0.000001899 8 1 0.000000166 0.000000827 0.000001457 9 6 -0.000000861 -0.000008587 0.000003411 10 1 -0.000000822 0.000001748 -0.000001692 11 6 -0.000000398 0.000004744 -0.000000324 12 1 0.000003243 0.000000720 0.000000598 13 6 -0.000006115 -0.000001436 0.000001619 14 6 -0.000007338 0.000002863 -0.000004312 15 8 0.000010339 0.000011108 -0.000002525 16 8 -0.000001994 -0.000004304 0.000002582 17 8 0.000005822 -0.000007219 0.000002810 18 6 0.000001512 -0.000002727 0.000005803 19 1 0.000000345 0.000000702 -0.000000562 20 1 0.000000836 0.000004239 -0.000003058 21 6 -0.000006165 0.000001259 -0.000003223 22 1 0.000000632 -0.000001328 0.000000218 23 1 0.000000081 -0.000000635 -0.000001375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011108 RMS 0.000003484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014914 RMS 0.000002448 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 9 10 12 13 14 15 16 18 19 21 22 26 27 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.16982 0.00209 0.00355 0.00982 0.01044 Eigenvalues --- 0.01126 0.01225 0.01426 0.01651 0.01732 Eigenvalues --- 0.01926 0.02367 0.02824 0.02976 0.03473 Eigenvalues --- 0.03922 0.04057 0.04494 0.04614 0.04703 Eigenvalues --- 0.05107 0.06100 0.06557 0.06882 0.07644 Eigenvalues --- 0.08187 0.08508 0.09024 0.09127 0.09359 Eigenvalues --- 0.09718 0.10096 0.11672 0.12390 0.15201 Eigenvalues --- 0.16555 0.18138 0.21585 0.22121 0.27110 Eigenvalues --- 0.29482 0.33289 0.34154 0.34599 0.35251 Eigenvalues --- 0.35537 0.36104 0.36566 0.37555 0.38480 Eigenvalues --- 0.38605 0.39774 0.40245 0.41515 0.42940 Eigenvalues --- 0.45328 0.46767 0.51598 0.53965 0.58152 Eigenvalues --- 0.67738 0.98134 0.99089 Eigenvectors required to have negative eigenvalues: R7 R3 A26 A22 R13 1 0.34098 0.31416 0.28605 0.28509 -0.23527 D41 R5 D51 D44 D45 1 0.21350 -0.21287 -0.19926 -0.19882 0.19548 RFO step: Lambda0=2.024516665D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R2 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R3 4.57977 0.00000 0.00000 -0.00007 -0.00007 4.57971 R4 2.81524 0.00000 0.00000 0.00001 0.00001 2.81525 R5 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.57961 0.00000 0.00000 0.00005 0.00005 4.57966 R8 2.81525 0.00000 0.00000 -0.00001 -0.00001 2.81524 R9 2.63949 0.00000 0.00000 0.00000 0.00000 2.63950 R10 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R13 2.66472 0.00001 0.00000 0.00001 0.00001 2.66472 R14 2.81228 0.00000 0.00000 -0.00001 -0.00001 2.81227 R15 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R16 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R17 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R18 2.66380 0.00001 0.00000 0.00002 0.00002 2.66383 R19 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R20 2.66380 0.00001 0.00000 0.00002 0.00002 2.66382 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R23 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R24 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R25 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A1 2.10282 0.00000 0.00000 0.00000 0.00000 2.10281 A2 1.44790 0.00000 0.00000 0.00006 0.00006 1.44796 A3 2.08909 0.00000 0.00000 -0.00001 -0.00001 2.08907 A4 1.41705 0.00000 0.00000 -0.00004 -0.00004 1.41700 A5 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A6 2.20234 0.00000 0.00000 0.00000 0.00000 2.20235 A7 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A8 1.44805 0.00000 0.00000 -0.00004 -0.00004 1.44801 A9 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A10 1.41694 0.00000 0.00000 0.00003 0.00003 1.41697 A11 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A12 2.20235 0.00000 0.00000 -0.00002 -0.00002 2.20233 A13 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A14 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A15 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A18 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A19 2.19880 0.00000 0.00000 -0.00002 -0.00002 2.19878 A20 2.10152 0.00000 0.00000 0.00002 0.00002 2.10154 A21 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A22 1.10969 0.00000 0.00000 -0.00001 -0.00001 1.10968 A23 2.19875 0.00000 0.00000 0.00002 0.00002 2.19878 A24 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A25 2.10159 0.00000 0.00000 -0.00003 -0.00003 2.10156 A26 1.10965 0.00000 0.00000 0.00002 0.00002 1.10967 A27 2.35358 0.00000 0.00000 0.00000 0.00000 2.35357 A28 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A29 2.02631 0.00000 0.00000 0.00001 0.00001 2.02632 A30 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A31 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A32 2.02630 0.00001 0.00000 0.00002 0.00002 2.02632 A33 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A34 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A35 1.92419 0.00000 0.00000 -0.00003 -0.00003 1.92416 A36 1.98127 0.00000 0.00000 -0.00001 -0.00001 1.98125 A37 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A38 1.90513 0.00000 0.00000 0.00001 0.00001 1.90514 A39 1.92026 0.00000 0.00000 0.00005 0.00005 1.92031 A40 1.98124 0.00000 0.00000 0.00001 0.00001 1.98125 A41 1.87299 0.00000 0.00000 0.00001 0.00001 1.87299 A42 1.92417 0.00000 0.00000 0.00000 0.00000 1.92416 A43 1.90513 0.00000 0.00000 0.00001 0.00001 1.90514 A44 1.92032 0.00000 0.00000 -0.00001 -0.00001 1.92031 A45 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 D1 2.94906 0.00000 0.00000 -0.00003 -0.00003 2.94904 D2 -0.02339 0.00000 0.00000 -0.00004 -0.00004 -0.02342 D3 1.63277 0.00000 0.00000 -0.00002 -0.00002 1.63275 D4 -1.33968 0.00000 0.00000 -0.00003 -0.00003 -1.33971 D5 -0.59962 0.00000 0.00000 -0.00005 -0.00005 -0.59968 D6 2.71111 0.00000 0.00000 -0.00007 -0.00007 2.71105 D7 -1.92952 0.00000 0.00000 0.00006 0.00006 -1.92946 D8 2.21673 0.00000 0.00000 0.00007 0.00007 2.21680 D9 0.19763 0.00000 0.00000 0.00009 0.00009 0.19772 D10 -1.53285 0.00000 0.00000 0.00009 0.00009 -1.53276 D11 2.73717 0.00000 0.00000 0.00011 0.00011 2.73728 D12 0.57374 0.00000 0.00000 0.00009 0.00009 0.57383 D13 1.21984 0.00000 0.00000 0.00006 0.00006 1.21990 D14 -0.79333 0.00000 0.00000 0.00009 0.00009 -0.79324 D15 -2.95675 0.00000 0.00000 0.00006 0.00006 -2.95669 D16 2.93479 0.00000 0.00000 0.00001 0.00001 2.93480 D17 0.92162 0.00000 0.00000 0.00004 0.00004 0.92166 D18 -1.24180 0.00000 0.00000 0.00001 0.00001 -1.24179 D19 -2.94903 0.00000 0.00000 -0.00002 -0.00002 -2.94905 D20 0.02346 0.00000 0.00000 -0.00004 -0.00004 0.02342 D21 -1.63277 0.00000 0.00000 -0.00001 -0.00001 -1.63277 D22 1.33972 0.00000 0.00000 -0.00002 -0.00002 1.33970 D23 0.59973 0.00000 0.00000 -0.00005 -0.00005 0.59968 D24 -2.71097 0.00000 0.00000 -0.00007 -0.00007 -2.71103 D25 1.92932 0.00000 0.00000 0.00006 0.00006 1.92939 D26 -2.21695 0.00000 0.00000 0.00007 0.00007 -2.21689 D27 -0.19792 0.00000 0.00000 0.00008 0.00008 -0.19783 D28 -0.57395 0.00000 0.00000 0.00009 0.00009 -0.57386 D29 1.53262 0.00000 0.00000 0.00011 0.00011 1.53273 D30 -2.73740 0.00000 0.00000 0.00009 0.00009 -2.73731 D31 2.95663 0.00000 0.00000 0.00006 0.00006 2.95668 D32 -1.21999 0.00000 0.00000 0.00008 0.00008 -1.21991 D33 0.79317 0.00000 0.00000 0.00006 0.00006 0.79323 D34 1.24181 0.00000 0.00000 0.00002 0.00002 1.24183 D35 -2.93481 0.00000 0.00000 0.00005 0.00005 -2.93476 D36 -0.92165 0.00000 0.00000 0.00003 0.00003 -0.92162 D37 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 D38 2.97308 0.00000 0.00000 0.00004 0.00004 2.97312 D39 -2.97317 0.00000 0.00000 0.00005 0.00005 -2.97312 D40 -0.00006 0.00000 0.00000 0.00006 0.00006 -0.00001 D41 -1.94507 0.00000 0.00000 0.00001 0.00001 -1.94505 D42 1.76128 0.00000 0.00000 -0.00001 -0.00001 1.76127 D43 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00003 D44 -2.63792 0.00000 0.00000 -0.00003 -0.00003 -2.63795 D45 2.63801 0.00000 0.00000 -0.00002 -0.00002 2.63799 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D47 -0.45707 0.00000 0.00000 -0.00001 -0.00001 -0.45708 D48 2.68158 0.00000 0.00000 0.00000 0.00000 2.68158 D49 -3.12871 0.00000 0.00000 -0.00002 -0.00002 -3.12873 D50 0.00994 0.00000 0.00000 -0.00002 -0.00002 0.00993 D51 1.94506 0.00000 0.00000 0.00000 0.00000 1.94506 D52 -1.76122 0.00000 0.00000 -0.00002 -0.00002 -1.76123 D53 3.12870 0.00000 0.00000 0.00003 0.00003 3.12874 D54 -0.00995 0.00000 0.00000 0.00001 0.00001 -0.00994 D55 0.45703 0.00000 0.00000 0.00004 0.00004 0.45707 D56 -2.68163 0.00000 0.00000 0.00002 0.00002 -2.68161 D57 -0.01617 0.00000 0.00000 0.00003 0.00003 -0.01615 D58 3.12310 0.00000 0.00000 0.00003 0.00003 3.12313 D59 0.01617 0.00000 0.00000 -0.00002 -0.00002 0.01615 D60 -3.12310 0.00000 0.00000 -0.00004 -0.00004 -3.12314 D61 0.00012 0.00000 0.00000 -0.00010 -0.00010 0.00002 D62 -2.08823 0.00000 0.00000 -0.00012 -0.00012 -2.08835 D63 2.16567 0.00000 0.00000 -0.00010 -0.00010 2.16557 D64 2.08851 0.00000 0.00000 -0.00011 -0.00011 2.08840 D65 0.00016 0.00000 0.00000 -0.00013 -0.00013 0.00003 D66 -2.02913 0.00000 0.00000 -0.00011 -0.00011 -2.02924 D67 -2.16544 0.00000 0.00000 -0.00008 -0.00008 -2.16552 D68 2.02939 0.00000 0.00000 -0.00010 -0.00010 2.02929 D69 0.00011 0.00000 0.00000 -0.00008 -0.00008 0.00003 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000294 0.000060 NO RMS Displacement 0.000059 0.000040 NO Predicted change in Energy=-1.776949D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129028 5.761593 -2.134793 2 6 0 -4.427968 3.524981 -1.322501 3 6 0 -5.177248 4.542580 -1.911872 4 6 0 -4.508008 5.694931 -2.330377 5 1 0 -2.535434 6.561702 -2.606413 6 1 0 -4.874901 2.533449 -1.143425 7 1 0 -6.229320 4.379549 -2.186531 8 1 0 -5.026995 6.449801 -2.938402 9 6 0 -3.416509 3.050198 -3.183178 10 1 0 -4.357185 2.670894 -3.589359 11 6 0 -2.740915 4.213574 -3.605720 12 1 0 -3.066526 4.893460 -4.396579 13 6 0 -2.383487 2.109436 -2.670786 14 6 0 -1.291297 3.990192 -3.353892 15 8 0 -0.275728 4.642727 -3.534240 16 8 0 -2.401793 0.981626 -2.204507 17 8 0 -1.115433 2.715826 -2.777582 18 6 0 -2.522704 5.125891 -0.931611 19 1 0 -2.545127 5.887896 -0.102698 20 1 0 -1.438604 4.895028 -1.118287 21 6 0 -3.251998 3.870159 -0.475542 22 1 0 -3.628578 4.022413 0.574819 23 1 0 -2.536745 3.004197 -0.431529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710996 0.000000 3 C 2.393929 1.394377 0.000000 4 C 1.394376 2.393931 1.396761 0.000000 5 H 1.102249 3.801551 3.396826 2.172219 0.000000 6 H 3.801552 1.102249 2.172218 3.396827 4.882649 7 H 3.394780 2.172948 1.099487 2.171137 4.310787 8 H 2.172947 3.394782 2.171137 1.099487 2.516072 9 C 2.921202 2.170388 2.635076 2.985507 3.666008 10 H 3.629952 2.423451 2.643799 3.279113 4.407193 11 C 2.170397 2.921198 2.985479 2.635059 2.560184 12 H 2.423476 3.629905 3.279029 2.643750 2.503953 13 C 3.765816 2.828700 3.781699 4.181536 4.455323 14 C 2.828661 3.765857 4.181528 3.781660 2.952841 15 O 3.369219 4.835519 5.164011 4.524225 3.106380 16 O 4.835475 3.369269 4.524288 5.164032 5.596127 17 O 3.707350 3.707409 4.537051 4.537028 4.103226 18 C 1.489764 2.519075 2.889251 2.494351 2.206055 19 H 2.118090 3.258279 3.465696 2.975348 2.592817 20 H 2.154473 3.294697 3.838158 3.395622 2.489047 21 C 2.519079 1.489762 2.494350 2.889250 3.506919 22 H 3.258266 2.118086 2.975329 3.465671 4.214640 23 H 3.294714 2.154477 3.395629 3.838170 4.169648 6 7 8 9 10 6 H 0.000000 7 H 2.516070 0.000000 8 H 4.310788 2.509350 0.000000 9 C 2.560182 3.266861 3.769732 0.000000 10 H 2.503900 2.896949 3.892625 1.092578 0.000000 11 C 3.666008 3.769697 3.266832 1.410111 2.234381 12 H 4.407140 3.892516 2.896880 2.234378 2.693920 13 C 2.952925 4.492032 5.089059 1.488192 2.248221 14 C 4.455389 5.089047 4.491966 2.330077 3.345992 15 O 5.596199 6.109897 5.118113 3.538912 4.533151 16 O 3.106496 5.118219 6.109929 2.503285 2.931723 17 O 4.103332 5.410098 5.410061 2.360353 3.342149 18 C 3.506915 3.983825 3.471517 3.190132 4.056594 19 H 4.214650 4.493412 3.810070 4.277990 5.078332 20 H 4.169631 4.935364 4.313547 3.402834 4.423922 21 C 2.206054 3.471514 3.983824 2.833848 3.515043 22 H 2.592817 3.810047 4.493385 3.887508 4.438226 23 H 2.489051 4.313552 4.935377 2.889234 3.660189 11 12 13 14 15 11 C 0.000000 12 H 1.092578 0.000000 13 C 2.330075 3.345997 0.000000 14 C 1.488190 2.248228 2.279639 0.000000 15 O 2.503284 2.931731 3.406723 1.220536 0.000000 16 O 3.538910 4.533155 1.220535 3.406722 4.437567 17 O 2.360350 3.342156 1.409636 1.409635 2.233962 18 C 2.833866 3.515078 3.484697 2.945102 3.472179 19 H 3.887525 4.438262 4.571429 3.967825 4.298383 20 H 2.889241 3.660236 3.326045 2.416270 2.693096 21 C 3.190165 4.056609 2.945090 3.484775 4.337128 22 H 4.278013 5.078328 3.967832 4.571509 5.339547 23 H 3.402905 4.423980 2.416270 3.326189 4.174182 16 17 18 19 20 16 O 0.000000 17 O 2.233961 0.000000 18 C 4.337028 3.346107 0.000000 19 H 5.339441 4.388742 1.126167 0.000000 20 H 4.174005 2.758011 1.124018 1.800444 0.000000 21 C 3.472145 3.346160 1.522082 2.170241 2.179880 22 H 4.298377 4.388811 2.170242 2.261177 2.902421 23 H 2.693039 2.758125 2.179876 2.902398 2.291897 21 22 23 21 C 0.000000 22 H 1.126167 0.000000 23 H 1.124017 1.800444 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370592 1.355508 0.134299 2 6 0 -1.370668 -1.355488 0.134191 3 6 0 -2.306626 -0.698312 -0.663549 4 6 0 -2.306590 0.698450 -0.663489 5 1 0 -1.211718 2.441333 0.030881 6 1 0 -1.211866 -2.441316 0.030689 7 1 0 -2.915043 -1.254560 -1.391071 8 1 0 -2.914973 1.254791 -1.390968 9 6 0 0.292074 -0.705048 -1.099828 10 1 0 -0.066113 -1.346947 -1.908156 11 6 0 0.292085 0.705062 -1.099819 12 1 0 -0.066121 1.346973 -1.908130 13 6 0 1.425075 -1.139825 -0.238439 14 6 0 1.425095 1.139814 -0.238433 15 8 0 1.885953 2.218774 0.097966 16 8 0 1.885920 -2.218793 0.097948 17 8 0 2.077232 -0.000012 0.273997 18 6 0 -0.965827 0.760985 1.438946 19 1 0 -1.692788 1.130530 2.215616 20 1 0 0.044964 1.145845 1.744888 21 6 0 -0.965884 -0.761097 1.438890 22 1 0 -1.692892 -1.130647 2.215514 23 1 0 0.044870 -1.146051 1.744830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200758 0.8808625 0.6754180 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5602846975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000001 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198512187E-01 A.U. after 8 cycles NFock= 7 Conv=0.72D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001029 -0.000000017 -0.000000583 2 6 -0.000000346 -0.000001063 -0.000000580 3 6 0.000000078 0.000001672 0.000001145 4 6 -0.000001848 -0.000000968 0.000000655 5 1 0.000000017 -0.000000020 0.000000285 6 1 0.000000267 -0.000000046 -0.000000050 7 1 -0.000000049 -0.000000023 -0.000000334 8 1 -0.000000191 0.000000068 0.000000007 9 6 0.000000467 -0.000001437 0.000000748 10 1 -0.000000612 0.000000159 -0.000000586 11 6 0.000001322 0.000000369 0.000000318 12 1 0.000000311 0.000000104 -0.000000394 13 6 0.000001501 0.000000777 -0.000000240 14 6 0.000000664 -0.000000214 0.000001094 15 8 -0.000001332 -0.000001265 0.000000566 16 8 0.000000341 0.000001316 0.000000105 17 8 -0.000001720 0.000000063 -0.000000779 18 6 -0.000000200 -0.000000095 -0.000000052 19 1 -0.000000081 0.000000099 -0.000000206 20 1 -0.000000149 -0.000000482 -0.000000393 21 6 0.000000186 0.000001827 0.000000039 22 1 0.000000185 0.000000040 -0.000000050 23 1 0.000000159 -0.000000866 -0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001848 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002207 RMS 0.000000570 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 9 10 12 13 14 15 16 18 19 21 22 26 27 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.16976 0.00041 0.00589 0.00938 0.01042 Eigenvalues --- 0.01099 0.01160 0.01408 0.01597 0.01670 Eigenvalues --- 0.01920 0.02363 0.02835 0.02969 0.03475 Eigenvalues --- 0.03926 0.04055 0.04488 0.04598 0.04706 Eigenvalues --- 0.05091 0.06086 0.06554 0.06850 0.07736 Eigenvalues --- 0.08178 0.08496 0.09042 0.09136 0.09369 Eigenvalues --- 0.09722 0.10096 0.11675 0.12383 0.15218 Eigenvalues --- 0.16560 0.18173 0.21595 0.22013 0.27124 Eigenvalues --- 0.29547 0.33292 0.34244 0.34733 0.35257 Eigenvalues --- 0.35575 0.36133 0.36592 0.37595 0.38496 Eigenvalues --- 0.38619 0.39766 0.40192 0.41532 0.42937 Eigenvalues --- 0.45333 0.46790 0.51604 0.54022 0.58327 Eigenvalues --- 0.67821 0.98279 0.99240 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R13 1 0.34134 0.31813 0.28471 0.28430 -0.23483 D41 R5 D51 D44 D45 1 0.21300 -0.21167 -0.19780 -0.19764 0.19481 RFO step: Lambda0=7.873535157D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024460 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R3 4.57971 0.00000 0.00000 -0.00001 -0.00001 4.57969 R4 2.81525 0.00000 0.00000 -0.00001 -0.00001 2.81524 R5 2.63499 0.00000 0.00000 -0.00002 -0.00002 2.63497 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.57966 0.00000 0.00000 0.00024 0.00024 4.57990 R8 2.81524 0.00000 0.00000 0.00001 0.00001 2.81525 R9 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R10 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R13 2.66472 0.00000 0.00000 0.00001 0.00001 2.66473 R14 2.81227 0.00000 0.00000 -0.00001 -0.00001 2.81227 R15 2.06467 0.00000 0.00000 0.00001 0.00001 2.06468 R16 2.81227 0.00000 0.00000 0.00001 0.00001 2.81228 R17 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30647 R18 2.66383 0.00000 0.00000 -0.00005 -0.00005 2.66378 R19 2.30648 0.00000 0.00000 -0.00002 -0.00002 2.30646 R20 2.66382 0.00000 0.00000 -0.00003 -0.00003 2.66379 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R23 2.87632 0.00000 0.00000 -0.00001 -0.00001 2.87630 R24 2.12815 0.00000 0.00000 0.00000 0.00000 2.12814 R25 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 A1 2.10281 0.00000 0.00000 0.00001 0.00001 2.10282 A2 1.44796 0.00000 0.00000 0.00016 0.00016 1.44812 A3 2.08907 0.00000 0.00000 -0.00003 -0.00003 2.08904 A4 1.41700 0.00000 0.00000 -0.00007 -0.00007 1.41693 A5 2.02209 0.00000 0.00000 0.00001 0.00001 2.02210 A6 2.20235 0.00000 0.00000 -0.00004 -0.00004 2.20231 A7 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A8 1.44801 0.00000 0.00000 -0.00013 -0.00013 1.44788 A9 2.08907 0.00000 0.00000 0.00005 0.00005 2.08912 A10 1.41697 0.00000 0.00000 0.00011 0.00011 1.41709 A11 2.02209 0.00000 0.00000 -0.00001 -0.00001 2.02208 A12 2.20233 0.00000 0.00000 -0.00006 -0.00006 2.20227 A13 2.06152 0.00000 0.00000 0.00001 0.00001 2.06153 A14 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10779 A15 2.10129 0.00000 0.00000 -0.00002 -0.00002 2.10127 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10780 0.00000 0.00000 0.00002 0.00002 2.10781 A18 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10128 A19 2.19878 0.00000 0.00000 -0.00001 -0.00001 2.19878 A20 2.10154 0.00000 0.00000 0.00002 0.00002 2.10156 A21 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A22 1.10968 0.00000 0.00000 -0.00006 -0.00006 1.10962 A23 2.19878 0.00000 0.00000 -0.00001 -0.00001 2.19876 A24 1.86726 0.00000 0.00000 -0.00002 -0.00002 1.86724 A25 2.10156 0.00000 0.00000 -0.00003 -0.00003 2.10153 A26 1.10967 0.00000 0.00000 -0.00001 -0.00001 1.10966 A27 2.35357 0.00000 0.00000 0.00001 0.00001 2.35358 A28 1.90330 0.00000 0.00000 0.00001 0.00001 1.90331 A29 2.02632 0.00000 0.00000 -0.00002 -0.00002 2.02629 A30 2.35357 0.00000 0.00000 0.00002 0.00002 2.35359 A31 1.90330 0.00000 0.00000 0.00001 0.00001 1.90331 A32 2.02632 0.00000 0.00000 -0.00003 -0.00003 2.02629 A33 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A34 1.87300 0.00000 0.00000 -0.00004 -0.00004 1.87296 A35 1.92416 0.00000 0.00000 0.00002 0.00002 1.92417 A36 1.98125 0.00000 0.00000 0.00001 0.00001 1.98127 A37 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A38 1.90514 0.00000 0.00000 0.00003 0.00003 1.90516 A39 1.92031 0.00000 0.00000 -0.00002 -0.00002 1.92029 A40 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A41 1.87299 0.00000 0.00000 0.00003 0.00003 1.87303 A42 1.92416 0.00000 0.00000 -0.00003 -0.00003 1.92413 A43 1.90514 0.00000 0.00000 0.00001 0.00001 1.90514 A44 1.92031 0.00000 0.00000 0.00001 0.00001 1.92031 A45 1.85503 0.00000 0.00000 -0.00001 -0.00001 1.85502 D1 2.94904 0.00000 0.00000 0.00008 0.00008 2.94912 D2 -0.02342 0.00000 0.00000 0.00000 0.00000 -0.02342 D3 1.63275 0.00000 0.00000 0.00007 0.00007 1.63282 D4 -1.33971 0.00000 0.00000 -0.00001 -0.00001 -1.33972 D5 -0.59968 0.00000 0.00000 0.00002 0.00002 -0.59965 D6 2.71105 0.00000 0.00000 -0.00006 -0.00006 2.71099 D7 -1.92946 0.00000 0.00000 0.00023 0.00023 -1.92923 D8 2.21680 0.00000 0.00000 0.00025 0.00025 2.21705 D9 0.19772 0.00000 0.00000 0.00030 0.00030 0.19802 D10 -1.53276 0.00000 0.00000 0.00021 0.00021 -1.53255 D11 2.73728 0.00000 0.00000 0.00022 0.00022 2.73750 D12 0.57383 0.00000 0.00000 0.00023 0.00023 0.57406 D13 1.21990 0.00000 0.00000 0.00015 0.00015 1.22005 D14 -0.79324 0.00000 0.00000 0.00016 0.00016 -0.79308 D15 -2.95669 0.00000 0.00000 0.00017 0.00017 -2.95652 D16 2.93480 0.00000 0.00000 0.00004 0.00004 2.93484 D17 0.92166 0.00000 0.00000 0.00005 0.00005 0.92170 D18 -1.24179 0.00000 0.00000 0.00005 0.00005 -1.24174 D19 -2.94905 0.00000 0.00000 0.00004 0.00004 -2.94901 D20 0.02342 0.00000 0.00000 -0.00007 -0.00007 0.02336 D21 -1.63277 0.00000 0.00000 0.00009 0.00009 -1.63268 D22 1.33970 0.00000 0.00000 -0.00001 -0.00001 1.33969 D23 0.59968 0.00000 0.00000 -0.00005 -0.00005 0.59963 D24 -2.71103 0.00000 0.00000 -0.00015 -0.00015 -2.71119 D25 1.92939 0.00000 0.00000 0.00021 0.00021 1.92960 D26 -2.21689 0.00000 0.00000 0.00022 0.00022 -2.21667 D27 -0.19783 0.00000 0.00000 0.00027 0.00027 -0.19756 D28 -0.57386 0.00000 0.00000 0.00029 0.00029 -0.57357 D29 1.53273 0.00000 0.00000 0.00032 0.00032 1.53305 D30 -2.73731 0.00000 0.00000 0.00031 0.00031 -2.73700 D31 2.95668 0.00000 0.00000 0.00021 0.00021 2.95689 D32 -1.21991 0.00000 0.00000 0.00024 0.00024 -1.21967 D33 0.79323 0.00000 0.00000 0.00022 0.00022 0.79346 D34 1.24183 0.00000 0.00000 0.00010 0.00010 1.24193 D35 -2.93476 0.00000 0.00000 0.00013 0.00013 -2.93464 D36 -0.92162 0.00000 0.00000 0.00011 0.00011 -0.92151 D37 0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00010 D38 2.97312 0.00000 0.00000 -0.00002 -0.00002 2.97310 D39 -2.97312 0.00000 0.00000 0.00000 0.00000 -2.97312 D40 -0.00001 0.00000 0.00000 0.00008 0.00008 0.00008 D41 -1.94505 0.00000 0.00000 -0.00002 -0.00002 -1.94507 D42 1.76127 0.00000 0.00000 -0.00004 -0.00004 1.76123 D43 0.00003 0.00000 0.00000 -0.00027 -0.00027 -0.00023 D44 -2.63795 0.00000 0.00000 -0.00012 -0.00012 -2.63807 D45 2.63799 0.00000 0.00000 -0.00024 -0.00024 2.63775 D46 0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00009 D47 -0.45708 0.00000 0.00000 0.00011 0.00011 -0.45697 D48 2.68158 0.00000 0.00000 0.00010 0.00010 2.68168 D49 -3.12873 0.00000 0.00000 0.00009 0.00009 -3.12864 D50 0.00993 0.00000 0.00000 0.00008 0.00008 0.01001 D51 1.94506 0.00000 0.00000 0.00005 0.00005 1.94511 D52 -1.76123 0.00000 0.00000 -0.00011 -0.00011 -1.76134 D53 3.12874 0.00000 0.00000 0.00005 0.00005 3.12879 D54 -0.00994 0.00000 0.00000 0.00008 0.00008 -0.00986 D55 0.45707 0.00000 0.00000 0.00018 0.00018 0.45725 D56 -2.68161 0.00000 0.00000 0.00021 0.00021 -2.68140 D57 -0.01615 0.00000 0.00000 -0.00003 -0.00003 -0.01617 D58 3.12313 0.00000 0.00000 -0.00004 -0.00004 3.12310 D59 0.01615 0.00000 0.00000 -0.00003 -0.00003 0.01612 D60 -3.12314 0.00000 0.00000 -0.00001 -0.00001 -3.12315 D61 0.00002 0.00000 0.00000 -0.00036 -0.00036 -0.00034 D62 -2.08835 0.00000 0.00000 -0.00041 -0.00041 -2.08876 D63 2.16557 0.00000 0.00000 -0.00040 -0.00040 2.16517 D64 2.08840 0.00000 0.00000 -0.00038 -0.00038 2.08802 D65 0.00003 0.00000 0.00000 -0.00043 -0.00043 -0.00040 D66 -2.02924 0.00000 0.00000 -0.00042 -0.00042 -2.02966 D67 -2.16552 0.00000 0.00000 -0.00037 -0.00037 -2.16590 D68 2.02929 0.00000 0.00000 -0.00042 -0.00042 2.02887 D69 0.00003 0.00000 0.00000 -0.00041 -0.00041 -0.00039 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000939 0.000060 NO RMS Displacement 0.000245 0.000040 NO Predicted change in Energy=-7.243408D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129116 5.761675 -2.134865 2 6 0 -4.427887 3.525001 -1.322432 3 6 0 -5.177249 4.542540 -1.911776 4 6 0 -4.508096 5.694894 -2.330414 5 1 0 -2.535594 6.561817 -2.606515 6 1 0 -4.874763 2.533455 -1.143292 7 1 0 -6.229317 4.379428 -2.186410 8 1 0 -5.027177 6.449699 -2.938442 9 6 0 -3.416578 3.050247 -3.183251 10 1 0 -4.357292 2.671116 -3.589506 11 6 0 -2.740816 4.213582 -3.605646 12 1 0 -3.066209 4.893465 -4.396604 13 6 0 -2.383697 2.109314 -2.670896 14 6 0 -1.291254 3.990022 -3.353624 15 8 0 -0.275586 4.642451 -3.533743 16 8 0 -2.402142 0.981435 -2.204798 17 8 0 -1.115594 2.715579 -2.777461 18 6 0 -2.522766 5.126100 -0.931631 19 1 0 -2.545460 5.888122 -0.102740 20 1 0 -1.438593 4.895486 -1.118185 21 6 0 -3.251790 3.870190 -0.475644 22 1 0 -3.628139 4.022179 0.574836 23 1 0 -2.536419 3.004304 -0.431966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711008 0.000000 3 C 2.393932 1.394366 0.000000 4 C 1.394377 2.393929 1.396762 0.000000 5 H 1.102247 3.801565 3.396835 2.172223 0.000000 6 H 3.801566 1.102249 2.172208 3.396822 4.882667 7 H 3.394777 2.172937 1.099489 2.171126 4.310789 8 H 2.172958 3.394775 2.171134 1.099488 2.516094 9 C 2.921231 2.170435 2.635062 2.985449 3.666045 10 H 3.629870 2.423578 2.643735 3.278916 4.407087 11 C 2.170383 2.921201 2.985568 2.635105 2.560193 12 H 2.423470 3.630068 3.279331 2.643949 2.503871 13 C 3.765995 2.828646 3.781638 4.181553 4.455559 14 C 2.828757 3.765694 4.181527 3.781749 2.953081 15 O 3.369296 4.835308 5.164017 4.524355 3.106664 16 O 4.835708 3.369264 4.524218 5.164060 5.596414 17 O 3.707547 3.707231 4.536986 4.537096 4.103556 18 C 1.489761 2.519073 2.889205 2.494325 2.206056 19 H 2.118059 3.258147 3.465475 2.975199 2.592846 20 H 2.154481 3.294817 3.838217 3.395644 2.489015 21 C 2.519083 1.489768 2.494378 2.889294 3.506908 22 H 3.258427 2.118114 2.975526 3.465945 4.214784 23 H 3.294579 2.154461 3.395584 3.838084 4.169480 6 7 8 9 10 6 H 0.000000 7 H 2.516054 0.000000 8 H 4.310773 2.509326 0.000000 9 C 2.560236 3.266790 3.769646 0.000000 10 H 2.504134 2.896806 3.892341 1.092578 0.000000 11 C 3.666025 3.769797 3.266928 1.410113 2.234380 12 H 4.407329 3.892871 2.897152 2.234376 2.693907 13 C 2.952774 4.491875 5.089057 1.488188 2.248231 14 C 4.455187 5.089057 4.492160 2.330066 3.346004 15 O 5.595940 6.109943 5.118412 3.538896 4.533166 16 O 3.106351 5.118004 6.109906 2.503284 2.931732 17 O 4.103051 5.409982 5.410180 2.360338 3.342155 18 C 3.506921 3.983781 3.471495 3.190275 4.056689 19 H 4.214522 4.493177 3.809921 4.278075 5.078326 20 H 4.169782 4.935429 4.313565 3.403208 4.424257 21 C 2.206050 3.471557 3.983872 2.833831 3.515117 22 H 2.592747 3.810280 4.493693 3.887496 4.438331 23 H 2.489083 4.313529 4.935285 2.889007 3.660144 11 12 13 14 15 11 C 0.000000 12 H 1.092582 0.000000 13 C 2.330072 3.345951 0.000000 14 C 1.488196 2.248218 2.279608 0.000000 15 O 2.503290 2.931743 3.406673 1.220528 0.000000 16 O 3.538905 4.533098 1.220532 3.406680 4.437496 17 O 2.360350 3.342112 1.409610 1.409619 2.233922 18 C 2.833829 3.515036 3.485022 2.945054 3.471991 19 H 3.887492 4.438219 4.571759 3.967879 4.298350 20 H 2.889331 3.660214 3.326693 2.416352 2.692867 21 C 3.189972 4.056532 2.945064 3.484369 4.336606 22 H 4.277897 5.078397 3.967678 4.571090 5.338986 23 H 3.402407 4.423569 2.416017 3.325382 4.173238 16 17 18 19 20 16 O 0.000000 17 O 2.233921 0.000000 18 C 4.337482 3.346316 0.000000 19 H 5.339921 4.389041 1.126168 0.000000 20 H 4.174798 2.758535 1.124018 1.800447 0.000000 21 C 3.472287 3.345867 1.522074 2.170255 2.179856 22 H 4.298320 4.388392 2.170238 2.261204 2.902257 23 H 2.693132 2.757437 2.179879 2.902564 2.291874 21 22 23 21 C 0.000000 22 H 1.126165 0.000000 23 H 1.124020 1.800437 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370960 1.355363 0.133888 2 6 0 -1.370348 -1.355645 0.134623 3 6 0 -2.306493 -0.698953 -0.663278 4 6 0 -2.306775 0.697808 -0.663707 5 1 0 -1.212381 2.441199 0.030153 6 1 0 -1.211287 -2.441467 0.031458 7 1 0 -2.914762 -1.255576 -1.390640 8 1 0 -2.915318 1.253750 -1.391360 9 6 0 0.292159 -0.705152 -1.099766 10 1 0 -0.066003 -1.347172 -1.908009 11 6 0 0.291970 0.704961 -1.099888 12 1 0 -0.066182 1.346735 -1.908337 13 6 0 1.425266 -1.139682 -0.238396 14 6 0 1.424893 1.139926 -0.238484 15 8 0 1.885583 2.218954 0.097894 16 8 0 1.886339 -2.218541 0.098014 17 8 0 2.077217 0.000243 0.273981 18 6 0 -0.966122 0.761338 1.438736 19 1 0 -1.693356 1.130804 2.215188 20 1 0 0.044466 1.146689 1.744730 21 6 0 -0.965524 -0.760736 1.439080 22 1 0 -1.692161 -1.130399 2.215994 23 1 0 0.045476 -1.145185 1.744857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200967 0.8808582 0.6754191 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5611037156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 -0.000005 -0.000086 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198453718E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005048 -0.000002620 -0.000002387 2 6 0.000004414 -0.000004854 0.000003998 3 6 -0.000001166 -0.000000226 -0.000008605 4 6 0.000001111 0.000005968 0.000004365 5 1 0.000000272 -0.000000682 -0.000000959 6 1 0.000000059 -0.000000656 -0.000000391 7 1 -0.000000879 0.000000732 0.000002990 8 1 0.000001615 -0.000001034 -0.000001412 9 6 0.000001668 0.000002865 -0.000003668 10 1 0.000000072 0.000000575 0.000002821 11 6 -0.000001836 -0.000003374 -0.000005049 12 1 -0.000001157 0.000002180 0.000005034 13 6 -0.000015087 -0.000006991 0.000000774 14 6 -0.000008690 0.000006164 -0.000004565 15 8 0.000013687 0.000013929 -0.000004168 16 8 -0.000005072 -0.000011146 0.000005130 17 8 0.000017147 -0.000002705 0.000003341 18 6 0.000006792 0.000001905 0.000000911 19 1 0.000000071 -0.000001926 0.000002223 20 1 0.000000460 0.000000849 -0.000001897 21 6 -0.000007450 -0.000001070 -0.000000412 22 1 -0.000001580 0.000000757 -0.000000745 23 1 0.000000597 0.000001362 0.000002671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017147 RMS 0.000005084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023134 RMS 0.000003713 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 9 10 12 13 14 15 16 18 19 21 22 26 27 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.16986 0.00108 0.00593 0.00969 0.01024 Eigenvalues --- 0.01081 0.01184 0.01395 0.01566 0.01679 Eigenvalues --- 0.01914 0.02331 0.02831 0.02963 0.03467 Eigenvalues --- 0.03927 0.04052 0.04481 0.04580 0.04699 Eigenvalues --- 0.05067 0.06065 0.06520 0.06828 0.07764 Eigenvalues --- 0.08173 0.08483 0.09042 0.09139 0.09374 Eigenvalues --- 0.09726 0.10095 0.11675 0.12359 0.15228 Eigenvalues --- 0.16562 0.18176 0.21598 0.21936 0.27142 Eigenvalues --- 0.29590 0.33290 0.34303 0.34877 0.35269 Eigenvalues --- 0.35610 0.36161 0.36641 0.37614 0.38515 Eigenvalues --- 0.38632 0.39758 0.40163 0.41529 0.42934 Eigenvalues --- 0.45334 0.46808 0.51597 0.54083 0.58428 Eigenvalues --- 0.67882 0.98384 0.99395 Eigenvectors required to have negative eigenvalues: R7 R3 A26 A22 R13 1 0.34413 0.31576 0.28459 0.28364 -0.23494 D41 R5 D51 D44 D45 1 0.21238 -0.21078 -0.19775 -0.19766 0.19520 RFO step: Lambda0=6.601177938D-11 Lambda=-1.20650891D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020896 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R3 4.57969 0.00000 0.00000 -0.00001 -0.00001 4.57968 R4 2.81524 0.00000 0.00000 0.00001 0.00001 2.81524 R5 2.63497 0.00000 0.00000 0.00002 0.00002 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.57990 0.00000 0.00000 -0.00021 -0.00021 4.57969 R8 2.81525 0.00000 0.00000 -0.00001 -0.00001 2.81524 R9 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R10 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R13 2.66473 0.00000 0.00000 -0.00001 -0.00001 2.66472 R14 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R15 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R16 2.81228 0.00000 0.00000 -0.00001 -0.00001 2.81227 R17 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R18 2.66378 0.00002 0.00000 0.00005 0.00005 2.66382 R19 2.30646 0.00002 0.00000 0.00001 0.00001 2.30648 R20 2.66379 0.00002 0.00000 0.00003 0.00003 2.66382 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R23 2.87630 0.00000 0.00000 0.00001 0.00001 2.87632 R24 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R25 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A1 2.10282 0.00000 0.00000 -0.00001 -0.00001 2.10281 A2 1.44812 0.00000 0.00000 -0.00012 -0.00012 1.44800 A3 2.08904 0.00000 0.00000 0.00003 0.00003 2.08907 A4 1.41693 0.00000 0.00000 0.00005 0.00005 1.41698 A5 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A6 2.20231 0.00000 0.00000 0.00003 0.00003 2.20234 A7 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A8 1.44788 0.00000 0.00000 0.00011 0.00011 1.44799 A9 2.08912 0.00000 0.00000 -0.00004 -0.00004 2.08907 A10 1.41709 0.00000 0.00000 -0.00010 -0.00010 1.41699 A11 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A12 2.20227 0.00000 0.00000 0.00006 0.00006 2.20233 A13 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A14 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A15 2.10127 0.00000 0.00000 0.00002 0.00002 2.10129 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10781 0.00000 0.00000 -0.00002 -0.00002 2.10780 A18 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A19 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A20 2.10156 0.00000 0.00000 -0.00001 -0.00001 2.10155 A21 1.86726 0.00001 0.00000 0.00001 0.00001 1.86726 A22 1.10962 0.00000 0.00000 0.00006 0.00006 1.10968 A23 2.19876 0.00000 0.00000 0.00002 0.00002 2.19878 A24 1.86724 0.00001 0.00000 0.00002 0.00002 1.86726 A25 2.10153 -0.00001 0.00000 0.00002 0.00002 2.10155 A26 1.10966 0.00000 0.00000 0.00001 0.00001 1.10968 A27 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A28 1.90331 -0.00001 0.00000 -0.00001 -0.00001 1.90330 A29 2.02629 0.00001 0.00000 0.00002 0.00002 2.02631 A30 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35357 A31 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A32 2.02629 0.00001 0.00000 0.00002 0.00002 2.02632 A33 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A34 1.87296 0.00000 0.00000 0.00004 0.00004 1.87300 A35 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92416 A36 1.98127 0.00000 0.00000 -0.00002 -0.00002 1.98125 A37 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A38 1.90516 0.00000 0.00000 -0.00003 -0.00003 1.90514 A39 1.92029 0.00000 0.00000 0.00002 0.00002 1.92031 A40 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A41 1.87303 0.00000 0.00000 -0.00003 -0.00003 1.87300 A42 1.92413 0.00000 0.00000 0.00003 0.00003 1.92416 A43 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A44 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92031 A45 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 D1 2.94912 0.00000 0.00000 -0.00008 -0.00008 2.94904 D2 -0.02342 0.00000 0.00000 0.00000 0.00000 -0.02342 D3 1.63282 0.00000 0.00000 -0.00006 -0.00006 1.63276 D4 -1.33972 0.00000 0.00000 0.00001 0.00001 -1.33971 D5 -0.59965 0.00000 0.00000 -0.00003 -0.00003 -0.59968 D6 2.71099 0.00000 0.00000 0.00004 0.00004 2.71104 D7 -1.92923 0.00000 0.00000 -0.00019 -0.00019 -1.92942 D8 2.21705 0.00000 0.00000 -0.00020 -0.00020 2.21685 D9 0.19802 0.00000 0.00000 -0.00024 -0.00024 0.19778 D10 -1.53255 0.00000 0.00000 -0.00018 -0.00018 -1.53273 D11 2.73750 0.00000 0.00000 -0.00019 -0.00019 2.73731 D12 0.57406 0.00000 0.00000 -0.00020 -0.00020 0.57386 D13 1.22005 0.00000 0.00000 -0.00014 -0.00014 1.21992 D14 -0.79308 0.00000 0.00000 -0.00015 -0.00015 -0.79323 D15 -2.95652 0.00000 0.00000 -0.00015 -0.00015 -2.95668 D16 2.93484 0.00000 0.00000 -0.00005 -0.00005 2.93478 D17 0.92170 0.00000 0.00000 -0.00007 -0.00007 0.92164 D18 -1.24174 0.00000 0.00000 -0.00007 -0.00007 -1.24181 D19 -2.94901 0.00000 0.00000 -0.00003 -0.00003 -2.94904 D20 0.02336 0.00000 0.00000 0.00007 0.00007 0.02342 D21 -1.63268 0.00000 0.00000 -0.00008 -0.00008 -1.63276 D22 1.33969 0.00000 0.00000 0.00002 0.00002 1.33971 D23 0.59963 0.00000 0.00000 0.00004 0.00004 0.59967 D24 -2.71119 0.00000 0.00000 0.00014 0.00014 -2.71104 D25 1.92960 0.00000 0.00000 -0.00017 -0.00017 1.92943 D26 -2.21667 0.00000 0.00000 -0.00017 -0.00017 -2.21684 D27 -0.19756 0.00000 0.00000 -0.00022 -0.00022 -0.19778 D28 -0.57357 0.00000 0.00000 -0.00027 -0.00027 -0.57383 D29 1.53305 0.00000 0.00000 -0.00029 -0.00029 1.53276 D30 -2.73700 0.00000 0.00000 -0.00028 -0.00028 -2.73728 D31 2.95689 0.00000 0.00000 -0.00020 -0.00020 2.95670 D32 -1.21967 0.00000 0.00000 -0.00022 -0.00022 -1.21989 D33 0.79346 0.00000 0.00000 -0.00021 -0.00021 0.79325 D34 1.24193 0.00000 0.00000 -0.00011 -0.00011 1.24182 D35 -2.93464 0.00000 0.00000 -0.00013 -0.00013 -2.93477 D36 -0.92151 0.00000 0.00000 -0.00012 -0.00012 -0.92162 D37 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D38 2.97310 0.00000 0.00000 0.00002 0.00002 2.97312 D39 -2.97312 0.00000 0.00000 0.00000 0.00000 -2.97312 D40 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D41 -1.94507 0.00000 0.00000 0.00002 0.00002 -1.94505 D42 1.76123 0.00000 0.00000 0.00002 0.00002 1.76125 D43 -0.00023 0.00000 0.00000 0.00022 0.00022 -0.00002 D44 -2.63807 0.00000 0.00000 0.00009 0.00009 -2.63798 D45 2.63775 0.00000 0.00000 0.00021 0.00021 2.63796 D46 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D47 -0.45697 0.00000 0.00000 -0.00010 -0.00010 -0.45708 D48 2.68168 0.00000 0.00000 -0.00008 -0.00008 2.68159 D49 -3.12864 0.00000 0.00000 -0.00010 -0.00010 -3.12875 D50 0.01001 0.00000 0.00000 -0.00008 -0.00008 0.00993 D51 1.94511 0.00000 0.00000 -0.00005 -0.00005 1.94506 D52 -1.76134 0.00000 0.00000 0.00009 0.00009 -1.76125 D53 3.12879 0.00000 0.00000 -0.00003 -0.00003 3.12875 D54 -0.00986 0.00000 0.00000 -0.00006 -0.00006 -0.00992 D55 0.45725 0.00000 0.00000 -0.00015 -0.00015 0.45710 D56 -2.68140 0.00000 0.00000 -0.00018 -0.00018 -2.68158 D57 -0.01617 0.00000 0.00000 0.00004 0.00004 -0.01613 D58 3.12310 0.00000 0.00000 0.00006 0.00006 3.12316 D59 0.01612 0.00000 0.00000 0.00001 0.00001 0.01613 D60 -3.12315 0.00000 0.00000 -0.00001 -0.00001 -3.12316 D61 -0.00034 0.00000 0.00000 0.00033 0.00033 -0.00002 D62 -2.08876 0.00000 0.00000 0.00036 0.00036 -2.08840 D63 2.16517 0.00000 0.00000 0.00035 0.00035 2.16552 D64 2.08802 0.00000 0.00000 0.00034 0.00034 2.08836 D65 -0.00040 0.00000 0.00000 0.00038 0.00038 -0.00002 D66 -2.02966 0.00000 0.00000 0.00037 0.00037 -2.02928 D67 -2.16590 0.00000 0.00000 0.00034 0.00034 -2.16556 D68 2.02887 0.00000 0.00000 0.00038 0.00038 2.02925 D69 -0.00039 0.00000 0.00000 0.00037 0.00037 -0.00002 Item Value Threshold Converged? Maximum Force 0.000023 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000768 0.000060 NO RMS Displacement 0.000209 0.000040 NO Predicted change in Energy=-5.999543D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129046 5.761601 -2.134809 2 6 0 -4.427955 3.524978 -1.322493 3 6 0 -5.177253 4.542569 -1.911855 4 6 0 -4.508029 5.694923 -2.330376 5 1 0 -2.535466 6.561716 -2.606437 6 1 0 -4.874871 2.533440 -1.143413 7 1 0 -6.229326 4.379527 -2.186502 8 1 0 -5.027033 6.449786 -2.938396 9 6 0 -3.416515 3.050208 -3.183197 10 1 0 -4.357202 2.670940 -3.589385 11 6 0 -2.740893 4.213577 -3.605711 12 1 0 -3.066466 4.893472 -4.396580 13 6 0 -2.383521 2.109418 -2.670803 14 6 0 -1.291284 3.990167 -3.353849 15 8 0 -0.275700 4.642691 -3.534150 16 8 0 -2.401858 0.981607 -2.204529 17 8 0 -1.115454 2.715782 -2.777572 18 6 0 -2.522709 5.125919 -0.931622 19 1 0 -2.545160 5.887924 -0.102711 20 1 0 -1.438602 4.895084 -1.118291 21 6 0 -3.251970 3.870166 -0.475558 22 1 0 -3.628521 4.022392 0.574817 23 1 0 -2.536700 3.004214 -0.431584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710997 0.000000 3 C 2.393930 1.394377 0.000000 4 C 1.394376 2.393930 1.396761 0.000000 5 H 1.102249 3.801552 3.396827 2.172220 0.000000 6 H 3.801552 1.102249 2.172220 3.396827 4.882649 7 H 3.394781 2.172948 1.099487 2.171136 4.310788 8 H 2.172948 3.394781 2.171136 1.099487 2.516074 9 C 2.921200 2.170400 2.635081 2.985502 3.666004 10 H 3.629924 2.423466 2.643783 3.279074 4.407158 11 C 2.170391 2.921204 2.985505 2.635078 2.560176 12 H 2.423463 3.629936 3.279087 2.643790 2.503919 13 C 3.765839 2.828685 3.781688 4.181539 4.455354 14 C 2.828677 3.765835 4.181537 3.781685 2.952877 15 O 3.369228 4.835486 5.164018 4.524254 3.106421 16 O 4.835495 3.369242 4.524260 5.164024 5.596159 17 O 3.707387 3.707387 4.537051 4.537051 4.103283 18 C 1.489763 2.519077 2.889248 2.494348 2.206055 19 H 2.118089 3.258266 3.465674 2.975331 2.592823 20 H 2.154475 3.294710 3.838166 3.395625 2.489046 21 C 2.519078 1.489763 2.494351 2.889251 3.506916 22 H 3.258281 2.118089 2.975347 3.465695 4.214654 23 H 3.294697 2.154474 3.395623 3.838158 4.169628 6 7 8 9 10 6 H 0.000000 7 H 2.516073 0.000000 8 H 4.310787 2.509348 0.000000 9 C 2.560190 3.266864 3.769725 0.000000 10 H 2.503930 2.896929 3.892575 1.092577 0.000000 11 C 3.666011 3.769730 3.266860 1.410110 2.234380 12 H 4.407173 3.892591 2.896936 2.234379 2.693921 13 C 2.952887 4.492011 5.089062 1.488190 2.248225 14 C 4.455354 5.089063 4.492009 2.330075 3.345996 15 O 5.596154 6.109916 5.118171 3.538910 4.533157 16 O 3.106437 5.118174 6.109917 2.503284 2.931730 17 O 4.103285 5.410093 5.410093 2.360351 3.342152 18 C 3.506917 3.983822 3.471513 3.190149 4.056598 19 H 4.214639 4.493387 3.810051 4.278000 5.078324 20 H 4.169645 4.935373 4.313550 3.402873 4.423952 21 C 2.206054 3.471517 3.983825 2.833852 3.515053 22 H 2.592813 3.810068 4.493412 3.887513 4.438240 23 H 2.489050 4.313549 4.935365 2.889215 3.660192 11 12 13 14 15 11 C 0.000000 12 H 1.092578 0.000000 13 C 2.330076 3.345994 0.000000 14 C 1.488191 2.248226 2.279638 0.000000 15 O 2.503285 2.931731 3.406721 1.220536 0.000000 16 O 3.538911 4.533153 1.220535 3.406720 4.437564 17 O 2.360351 3.342150 1.409635 1.409634 2.233960 18 C 2.833853 3.515058 3.484738 2.945085 3.472133 19 H 3.887513 4.438243 4.571469 3.967819 4.298352 20 H 2.889234 3.660208 3.326124 2.416258 2.693032 21 C 3.190140 4.056597 2.945087 3.484717 4.337046 22 H 4.277996 5.078334 3.967813 4.571448 5.339456 23 H 3.402842 4.423927 2.416242 3.326078 4.174044 16 17 18 19 20 16 O 0.000000 17 O 2.233960 0.000000 18 C 4.337075 3.346141 0.000000 19 H 5.339488 4.388785 1.126167 0.000000 20 H 4.174097 2.758079 1.124018 1.800445 0.000000 21 C 3.472147 3.346128 1.522081 2.170241 2.179877 22 H 4.298354 4.388764 2.170242 2.261178 2.902404 23 H 2.693039 2.758042 2.179877 2.902415 2.291893 21 22 23 21 C 0.000000 22 H 1.126167 0.000000 23 H 1.124018 1.800444 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370636 1.355493 0.134234 2 6 0 -1.370625 -1.355504 0.134257 3 6 0 -2.306615 -0.698396 -0.663502 4 6 0 -2.306620 0.698365 -0.663514 5 1 0 -1.211799 2.441319 0.030762 6 1 0 -1.211782 -2.441330 0.030805 7 1 0 -2.915021 -1.254698 -1.390992 8 1 0 -2.915031 1.254650 -1.391013 9 6 0 0.292083 -0.705059 -1.099826 10 1 0 -0.066119 -1.346969 -1.908138 11 6 0 0.292075 0.705051 -1.099830 12 1 0 -0.066122 1.346951 -1.908153 13 6 0 1.425092 -1.139815 -0.238439 14 6 0 1.425078 1.139823 -0.238441 15 8 0 1.885912 2.218790 0.097965 16 8 0 1.885944 -2.218775 0.097965 17 8 0 2.077241 0.000009 0.273981 18 6 0 -0.965853 0.761048 1.438910 19 1 0 -1.692839 1.130591 2.215557 20 1 0 0.044918 1.145968 1.744845 21 6 0 -0.965835 -0.761033 1.438919 22 1 0 -1.692797 -1.130587 2.215583 23 1 0 0.044951 -1.145925 1.744840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200781 0.8808633 0.6754181 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5604078158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000076 0.000003 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198513649E-01 A.U. after 9 cycles NFock= 8 Conv=0.97D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000291 0.000000416 -0.000000076 2 6 -0.000000363 0.000000057 -0.000000332 3 6 0.000000450 0.000000245 0.000000687 4 6 -0.000000558 -0.000000243 0.000000256 5 1 -0.000000012 0.000000040 0.000000246 6 1 0.000000101 -0.000000033 -0.000000043 7 1 0.000000031 -0.000000038 -0.000000072 8 1 -0.000000023 -0.000000037 -0.000000110 9 6 0.000000215 -0.000000244 0.000000446 10 1 -0.000000358 -0.000000251 -0.000000421 11 6 0.000000623 -0.000000111 -0.000000083 12 1 -0.000000095 0.000000061 -0.000000038 13 6 0.000000717 0.000000412 0.000000030 14 6 0.000000676 -0.000000092 0.000000198 15 8 -0.000000879 -0.000000819 0.000000202 16 8 0.000000234 0.000000569 -0.000000176 17 8 -0.000000833 0.000000164 -0.000000085 18 6 -0.000000117 -0.000000458 0.000000268 19 1 0.000000024 0.000000067 -0.000000158 20 1 -0.000000101 -0.000000046 -0.000000312 21 6 -0.000000016 0.000000490 -0.000000207 22 1 -0.000000023 0.000000106 -0.000000114 23 1 0.000000017 -0.000000256 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000879 RMS 0.000000330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001199 RMS 0.000000236 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 9 10 12 13 14 15 16 18 19 21 22 26 27 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.16991 0.00119 0.00584 0.00970 0.01029 Eigenvalues --- 0.01067 0.01198 0.01382 0.01580 0.01692 Eigenvalues --- 0.01910 0.02349 0.02826 0.02959 0.03462 Eigenvalues --- 0.03930 0.04048 0.04474 0.04557 0.04712 Eigenvalues --- 0.05053 0.06040 0.06497 0.06781 0.07791 Eigenvalues --- 0.08170 0.08470 0.09044 0.09138 0.09378 Eigenvalues --- 0.09722 0.10094 0.11675 0.12306 0.15224 Eigenvalues --- 0.16561 0.18175 0.21603 0.21886 0.27164 Eigenvalues --- 0.29676 0.33290 0.34365 0.34955 0.35275 Eigenvalues --- 0.35631 0.36185 0.36676 0.37640 0.38523 Eigenvalues --- 0.38638 0.39751 0.40116 0.41504 0.42930 Eigenvalues --- 0.45336 0.46817 0.51611 0.54110 0.58527 Eigenvalues --- 0.67914 0.98447 0.99541 Eigenvectors required to have negative eigenvalues: R7 R3 A26 A22 R13 1 0.34606 0.31733 0.28350 0.28303 -0.23510 D41 R5 D44 D51 D45 1 0.21205 -0.20998 -0.19790 -0.19617 0.19321 RFO step: Lambda0=3.747002708D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R3 4.57968 0.00000 0.00000 0.00002 0.00002 4.57971 R4 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R5 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.57969 0.00000 0.00000 -0.00001 -0.00001 4.57968 R8 2.81524 0.00000 0.00000 0.00000 0.00000 2.81525 R9 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R10 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R13 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R14 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R15 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R16 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R17 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R18 2.66382 0.00000 0.00000 -0.00001 -0.00001 2.66382 R19 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R20 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R23 2.87632 0.00000 0.00000 0.00000 0.00000 2.87631 R24 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R25 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A1 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A2 1.44800 0.00000 0.00000 -0.00002 -0.00002 1.44798 A3 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A4 1.41698 0.00000 0.00000 0.00002 0.00002 1.41700 A5 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A6 2.20234 0.00000 0.00000 -0.00001 -0.00001 2.20232 A7 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A8 1.44799 0.00000 0.00000 0.00002 0.00002 1.44801 A9 2.08907 0.00000 0.00000 -0.00001 -0.00001 2.08907 A10 1.41699 0.00000 0.00000 -0.00001 -0.00001 1.41698 A11 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A12 2.20233 0.00000 0.00000 0.00000 0.00000 2.20233 A13 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A14 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A15 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A18 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A19 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A20 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A21 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A22 1.10968 0.00000 0.00000 -0.00001 -0.00001 1.10967 A23 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A24 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A25 2.10155 0.00000 0.00000 0.00001 0.00001 2.10156 A26 1.10968 0.00000 0.00000 0.00000 0.00000 1.10968 A27 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A28 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A29 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A30 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A31 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A32 2.02632 0.00000 0.00000 0.00000 0.00000 2.02631 A33 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A34 1.87300 0.00000 0.00000 0.00000 0.00000 1.87299 A35 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A36 1.98125 0.00000 0.00000 0.00000 0.00000 1.98126 A37 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A38 1.90514 0.00000 0.00000 0.00001 0.00001 1.90514 A39 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A40 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A41 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A42 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A43 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A44 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A45 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 D1 2.94904 0.00000 0.00000 0.00000 0.00000 2.94904 D2 -0.02342 0.00000 0.00000 0.00000 0.00000 -0.02342 D3 1.63276 0.00000 0.00000 -0.00001 -0.00001 1.63275 D4 -1.33971 0.00000 0.00000 -0.00001 -0.00001 -1.33972 D5 -0.59968 0.00000 0.00000 0.00002 0.00002 -0.59967 D6 2.71104 0.00000 0.00000 0.00001 0.00001 2.71105 D7 -1.92942 0.00000 0.00000 -0.00002 -0.00002 -1.92944 D8 2.21685 0.00000 0.00000 -0.00002 -0.00002 2.21683 D9 0.19778 0.00000 0.00000 -0.00003 -0.00003 0.19776 D10 -1.53273 0.00000 0.00000 -0.00005 -0.00005 -1.53278 D11 2.73731 0.00000 0.00000 -0.00004 -0.00004 2.73727 D12 0.57386 0.00000 0.00000 -0.00004 -0.00004 0.57382 D13 1.21992 0.00000 0.00000 -0.00004 -0.00004 1.21988 D14 -0.79323 0.00000 0.00000 -0.00003 -0.00003 -0.79326 D15 -2.95668 0.00000 0.00000 -0.00003 -0.00003 -2.95670 D16 2.93478 0.00000 0.00000 -0.00002 -0.00002 2.93477 D17 0.92164 0.00000 0.00000 -0.00001 -0.00001 0.92163 D18 -1.24181 0.00000 0.00000 -0.00001 -0.00001 -1.24182 D19 -2.94904 0.00000 0.00000 0.00000 0.00000 -2.94905 D20 0.02342 0.00000 0.00000 -0.00001 -0.00001 0.02341 D21 -1.63276 0.00000 0.00000 -0.00001 -0.00001 -1.63276 D22 1.33971 0.00000 0.00000 -0.00001 -0.00001 1.33970 D23 0.59967 0.00000 0.00000 0.00001 0.00001 0.59968 D24 -2.71104 0.00000 0.00000 0.00000 0.00000 -2.71104 D25 1.92943 0.00000 0.00000 -0.00002 -0.00002 1.92941 D26 -2.21684 0.00000 0.00000 -0.00002 -0.00002 -2.21686 D27 -0.19778 0.00000 0.00000 -0.00003 -0.00003 -0.19780 D28 -0.57383 0.00000 0.00000 -0.00003 -0.00003 -0.57387 D29 1.53276 0.00000 0.00000 -0.00004 -0.00004 1.53272 D30 -2.73728 0.00000 0.00000 -0.00004 -0.00004 -2.73732 D31 2.95670 0.00000 0.00000 -0.00002 -0.00002 2.95667 D32 -1.21989 0.00000 0.00000 -0.00003 -0.00003 -1.21992 D33 0.79325 0.00000 0.00000 -0.00003 -0.00003 0.79322 D34 1.24182 0.00000 0.00000 -0.00001 -0.00001 1.24181 D35 -2.93477 0.00000 0.00000 -0.00001 -0.00001 -2.93478 D36 -0.92162 0.00000 0.00000 -0.00001 -0.00001 -0.92164 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.97312 0.00000 0.00000 0.00000 0.00000 2.97313 D39 -2.97312 0.00000 0.00000 0.00001 0.00001 -2.97311 D40 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D41 -1.94505 0.00000 0.00000 -0.00001 -0.00001 -1.94506 D42 1.76125 0.00000 0.00000 0.00001 0.00001 1.76126 D43 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00003 D44 -2.63798 0.00000 0.00000 0.00003 0.00003 -2.63795 D45 2.63796 0.00000 0.00000 0.00002 0.00002 2.63798 D46 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D47 -0.45708 0.00000 0.00000 -0.00002 -0.00002 -0.45710 D48 2.68159 0.00000 0.00000 -0.00002 -0.00002 2.68157 D49 -3.12875 0.00000 0.00000 0.00000 0.00000 -3.12875 D50 0.00993 0.00000 0.00000 0.00000 0.00000 0.00992 D51 1.94506 0.00000 0.00000 0.00000 0.00000 1.94506 D52 -1.76125 0.00000 0.00000 0.00000 0.00000 -1.76125 D53 3.12875 0.00000 0.00000 -0.00002 -0.00002 3.12873 D54 -0.00992 0.00000 0.00000 -0.00002 -0.00002 -0.00993 D55 0.45710 0.00000 0.00000 -0.00003 -0.00003 0.45707 D56 -2.68158 0.00000 0.00000 -0.00002 -0.00002 -2.68160 D57 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01613 D58 3.12316 0.00000 0.00000 -0.00001 -0.00001 3.12315 D59 0.01613 0.00000 0.00000 0.00001 0.00001 0.01614 D60 -3.12316 0.00000 0.00000 0.00002 0.00002 -3.12314 D61 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D62 -2.08840 0.00000 0.00000 0.00005 0.00005 -2.08835 D63 2.16552 0.00000 0.00000 0.00005 0.00005 2.16557 D64 2.08836 0.00000 0.00000 0.00005 0.00005 2.08841 D65 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D66 -2.02928 0.00000 0.00000 0.00005 0.00005 -2.02923 D67 -2.16556 0.00000 0.00000 0.00005 0.00005 -2.16551 D68 2.02925 0.00000 0.00000 0.00005 0.00005 2.02930 D69 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000095 0.000060 NO RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-4.396272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129043 5.761605 -2.134796 2 6 0 -4.427961 3.524976 -1.322503 3 6 0 -5.177253 4.542573 -1.911861 4 6 0 -4.508024 5.694928 -2.330370 5 1 0 -2.535461 6.561724 -2.606412 6 1 0 -4.874880 2.533438 -1.143430 7 1 0 -6.229323 4.379533 -2.186522 8 1 0 -5.027026 6.449798 -2.938385 9 6 0 -3.416511 3.050205 -3.183187 10 1 0 -4.357187 2.670915 -3.589382 11 6 0 -2.740901 4.213578 -3.605715 12 1 0 -3.066493 4.893468 -4.396579 13 6 0 -2.383502 2.109434 -2.670786 14 6 0 -1.291289 3.990177 -3.353870 15 8 0 -0.275708 4.642696 -3.534200 16 8 0 -2.401821 0.981629 -2.204499 17 8 0 -1.115445 2.715806 -2.777571 18 6 0 -2.522704 5.125898 -0.931624 19 1 0 -2.545114 5.887904 -0.102712 20 1 0 -1.438607 4.895035 -1.118315 21 6 0 -3.251988 3.870163 -0.475551 22 1 0 -3.628560 4.022415 0.574813 23 1 0 -2.536732 3.004202 -0.431546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710999 0.000000 3 C 2.393931 1.394376 0.000000 4 C 1.394376 2.393929 1.396761 0.000000 5 H 1.102249 3.801554 3.396828 2.172220 0.000000 6 H 3.801554 1.102249 2.172220 3.396827 4.882652 7 H 3.394781 2.172948 1.099487 2.171135 4.310787 8 H 2.172948 3.394780 2.171135 1.099487 2.516074 9 C 2.921207 2.170387 2.635079 2.985508 3.666017 10 H 3.629948 2.423462 2.643802 3.279103 4.407188 11 C 2.170403 2.921199 2.985497 2.635077 2.560196 12 H 2.423476 3.629918 3.279063 2.643779 2.503950 13 C 3.765829 2.828681 3.781690 4.181536 4.455347 14 C 2.828682 3.765843 4.181537 3.781682 2.952882 15 O 3.369245 4.835505 5.164025 4.524257 3.106435 16 O 4.835482 3.369239 4.524266 5.164023 5.596147 17 O 3.707375 3.707390 4.537049 4.537042 4.103270 18 C 1.489763 2.519075 2.889250 2.494350 2.206054 19 H 2.118086 3.258287 3.465703 2.975352 2.592805 20 H 2.154472 3.294691 3.838153 3.395619 2.489051 21 C 2.519080 1.489764 2.494347 2.889247 3.506919 22 H 3.258263 2.118088 2.975325 3.465666 4.214635 23 H 3.294718 2.154474 3.395625 3.838168 4.169653 6 7 8 9 10 6 H 0.000000 7 H 2.516073 0.000000 8 H 4.310787 2.509345 0.000000 9 C 2.560176 3.266859 3.769737 0.000000 10 H 2.503915 2.896944 3.892613 1.092578 0.000000 11 C 3.666004 3.769714 3.266861 1.410111 2.234381 12 H 4.407151 3.892554 2.896926 2.234379 2.693919 13 C 2.952891 4.492016 5.089065 1.488191 2.248225 14 C 4.455364 5.089056 4.492003 2.330075 3.345991 15 O 5.596172 6.109912 5.118167 3.538909 4.533149 16 O 3.106445 5.118188 6.109923 2.503285 2.931731 17 O 4.103295 5.410091 5.410085 2.360350 3.342147 18 C 3.506914 3.983825 3.471517 3.190129 4.056593 19 H 4.214659 4.493423 3.810072 4.277989 5.078336 20 H 4.169622 4.935359 4.313547 3.402822 4.423911 21 C 2.206055 3.471514 3.983821 2.833848 3.515054 22 H 2.592822 3.810049 4.493378 3.887508 4.438240 23 H 2.489043 4.313550 4.935376 2.889231 3.660201 11 12 13 14 15 11 C 0.000000 12 H 1.092578 0.000000 13 C 2.330074 3.345995 0.000000 14 C 1.488190 2.248228 2.279633 0.000000 15 O 2.503284 2.931734 3.406713 1.220534 0.000000 16 O 3.538909 4.533155 1.220535 3.406714 4.437553 17 O 2.360349 3.342153 1.409631 1.409632 2.233954 18 C 2.833849 3.515059 3.484697 2.945084 3.472158 19 H 3.887510 4.438246 4.571428 3.967805 4.298355 20 H 2.889206 3.660195 3.326043 2.416231 2.693048 21 C 3.190152 4.056602 2.945079 3.484748 4.337094 22 H 4.278002 5.078325 3.967818 4.571480 5.339509 23 H 3.402885 4.423964 2.416255 3.326147 4.174129 16 17 18 19 20 16 O 0.000000 17 O 2.233953 0.000000 18 C 4.337025 3.346108 0.000000 19 H 5.339436 4.388739 1.126166 0.000000 20 H 4.174006 2.758006 1.124018 1.800444 0.000000 21 C 3.472128 3.346140 1.522080 2.170244 2.179876 22 H 4.298354 4.388787 2.170240 2.261182 2.902420 23 H 2.693022 2.758090 2.179878 2.902402 2.291894 21 22 23 21 C 0.000000 22 H 1.126167 0.000000 23 H 1.124018 1.800446 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370615 1.355510 0.134278 2 6 0 -1.370649 -1.355489 0.134215 3 6 0 -2.306628 -0.698341 -0.663522 4 6 0 -2.306610 0.698420 -0.663489 5 1 0 -1.211765 2.441336 0.030843 6 1 0 -1.211826 -2.441315 0.030730 7 1 0 -2.915039 -1.254608 -1.391034 8 1 0 -2.915015 1.254737 -1.390969 9 6 0 0.292070 -0.705048 -1.099832 10 1 0 -0.066120 -1.346945 -1.908161 11 6 0 0.292082 0.705063 -1.099823 12 1 0 -0.066119 1.346974 -1.908135 13 6 0 1.425072 -1.139823 -0.238442 14 6 0 1.425095 1.139811 -0.238437 15 8 0 1.885960 2.218764 0.097964 16 8 0 1.885910 -2.218789 0.097958 17 8 0 2.077234 -0.000015 0.273985 18 6 0 -0.965822 0.761013 1.438927 19 1 0 -1.692770 1.130572 2.215601 20 1 0 0.044972 1.145887 1.744843 21 6 0 -0.965861 -0.761067 1.438900 22 1 0 -1.692856 -1.130610 2.215539 23 1 0 0.044902 -1.146007 1.744833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200811 0.8808630 0.6754185 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5605659766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000000 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198513267E-01 A.U. after 6 cycles NFock= 5 Conv=0.74D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000285 -0.000001021 -0.000000720 2 6 0.000000313 -0.000000932 0.000000446 3 6 -0.000000212 0.000000676 -0.000000695 4 6 -0.000000531 0.000000569 0.000000644 5 1 0.000000034 -0.000000143 -0.000000102 6 1 -0.000000009 -0.000000011 0.000000124 7 1 -0.000000128 0.000000044 0.000000149 8 1 0.000000124 -0.000000061 -0.000000108 9 6 0.000000492 -0.000000095 -0.000000119 10 1 -0.000000125 0.000000250 0.000000124 11 6 -0.000000493 0.000000047 -0.000000240 12 1 0.000000357 0.000000010 0.000000191 13 6 -0.000001738 -0.000000819 0.000000084 14 6 -0.000001079 0.000000679 -0.000000405 15 8 0.000001711 0.000001808 -0.000000380 16 8 -0.000000623 -0.000001274 0.000000596 17 8 0.000001917 -0.000000445 0.000000242 18 6 0.000000962 0.000000842 -0.000000011 19 1 -0.000000263 -0.000000338 0.000000367 20 1 0.000000050 0.000000008 -0.000000005 21 6 -0.000000743 0.000000391 0.000000076 22 1 0.000000099 -0.000000105 -0.000000015 23 1 0.000000169 -0.000000082 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002678 RMS 0.000000443 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 9 10 12 13 14 15 16 18 19 21 22 26 27 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16950 -0.00026 0.00487 0.00992 0.01022 Eigenvalues --- 0.01061 0.01204 0.01359 0.01608 0.01750 Eigenvalues --- 0.01910 0.02481 0.02812 0.02936 0.03457 Eigenvalues --- 0.03932 0.04043 0.04469 0.04530 0.04723 Eigenvalues --- 0.05063 0.06012 0.06505 0.06698 0.07829 Eigenvalues --- 0.08170 0.08468 0.09046 0.09148 0.09384 Eigenvalues --- 0.09713 0.10093 0.11675 0.12207 0.15231 Eigenvalues --- 0.16555 0.18183 0.21516 0.21622 0.27170 Eigenvalues --- 0.29817 0.33290 0.34457 0.35171 0.35360 Eigenvalues --- 0.35649 0.36205 0.36698 0.37658 0.38539 Eigenvalues --- 0.38645 0.39726 0.40020 0.41456 0.42917 Eigenvalues --- 0.45338 0.46812 0.51621 0.54150 0.58660 Eigenvalues --- 0.67943 0.98508 0.99864 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R13 1 0.34646 0.31961 0.28298 0.28156 -0.23502 D41 R5 D44 D51 D45 1 0.21215 -0.20919 -0.19839 -0.19432 0.19199 RFO step: Lambda0=1.837835439D-13 Lambda=-2.55502601D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05847820 RMS(Int)= 0.00239829 Iteration 2 RMS(Cart)= 0.00281763 RMS(Int)= 0.00074270 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00074269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 0.00000 0.00000 -0.00026 -0.00045 2.63454 R2 2.08295 0.00000 0.00000 0.00082 0.00082 2.08377 R3 4.57971 0.00000 0.00000 0.00774 0.00757 4.58728 R4 2.81524 0.00000 0.00000 0.00026 0.00006 2.81531 R5 2.63499 0.00000 0.00000 0.00585 0.00570 2.64068 R6 2.08295 0.00000 0.00000 -0.00134 -0.00134 2.08160 R7 4.57968 0.00000 0.00000 0.00782 0.00799 4.58767 R8 2.81525 0.00000 0.00000 0.00057 0.00059 2.81583 R9 2.63950 0.00000 0.00000 -0.00026 -0.00063 2.63887 R10 2.07773 0.00000 0.00000 0.00003 0.00003 2.07776 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06467 0.00000 0.00000 -0.00116 -0.00094 2.06373 R13 2.66472 0.00000 0.00000 -0.00468 -0.00393 2.66080 R14 2.81227 0.00000 0.00000 -0.00167 -0.00164 2.81063 R15 2.06467 0.00000 0.00000 -0.00103 -0.00056 2.06412 R16 2.81227 0.00000 0.00000 0.00246 0.00252 2.81480 R17 2.30648 0.00000 0.00000 0.00282 0.00282 2.30930 R18 2.66382 0.00000 0.00000 0.02082 0.02068 2.68450 R19 2.30648 0.00000 0.00000 0.00692 0.00692 2.31339 R20 2.66382 0.00000 0.00000 0.01332 0.01320 2.67702 R21 2.12815 0.00000 0.00000 -0.00180 -0.00180 2.12634 R22 2.12409 0.00000 0.00000 0.00003 0.00003 2.12412 R23 2.87631 0.00000 0.00000 0.00520 0.00497 2.88129 R24 2.12815 0.00000 0.00000 -0.00074 -0.00074 2.12740 R25 2.12409 0.00000 0.00000 0.00179 0.00179 2.12588 A1 2.10281 0.00000 0.00000 -0.01287 -0.01286 2.08996 A2 1.44798 0.00000 0.00000 0.04241 0.04366 1.49164 A3 2.08907 0.00000 0.00000 0.02268 0.02276 2.11184 A4 1.41700 0.00000 0.00000 -0.00928 -0.00923 1.40777 A5 2.02209 0.00000 0.00000 -0.00913 -0.00912 2.01297 A6 2.20232 0.00000 0.00000 -0.04441 -0.04631 2.15602 A7 2.10281 0.00000 0.00000 0.01105 0.01111 2.11393 A8 1.44801 0.00000 0.00000 -0.01004 -0.00915 1.43886 A9 2.08907 0.00000 0.00000 -0.01989 -0.02043 2.06864 A10 1.41698 0.00000 0.00000 0.00307 0.00320 1.42018 A11 2.02209 0.00000 0.00000 0.00359 0.00402 2.02611 A12 2.20233 0.00000 0.00000 0.02684 0.02575 2.22808 A13 2.06152 0.00000 0.00000 -0.00761 -0.00862 2.05290 A14 2.10780 0.00000 0.00000 0.00269 0.00318 2.11098 A15 2.10129 0.00000 0.00000 0.00500 0.00557 2.10686 A16 2.06152 0.00000 0.00000 0.00218 0.00115 2.06267 A17 2.10780 0.00000 0.00000 -0.00548 -0.00505 2.10275 A18 2.10129 0.00000 0.00000 0.00075 0.00127 2.10256 A19 2.19878 0.00000 0.00000 -0.01681 -0.01579 2.18299 A20 2.10155 0.00000 0.00000 0.00978 0.00914 2.11069 A21 1.86726 0.00000 0.00000 0.00826 0.00799 1.87525 A22 1.10967 0.00000 0.00000 -0.00024 -0.00090 1.10878 A23 2.19878 0.00000 0.00000 0.01654 0.01792 2.21670 A24 1.86726 0.00000 0.00000 0.00305 0.00277 1.87003 A25 2.10156 0.00000 0.00000 -0.01743 -0.01843 2.08312 A26 1.10968 0.00000 0.00000 0.00380 0.00296 1.11263 A27 2.35357 0.00000 0.00000 -0.00469 -0.00481 2.34877 A28 1.90330 0.00000 0.00000 -0.00660 -0.00659 1.89671 A29 2.02631 0.00000 0.00000 0.01134 0.01122 2.03753 A30 2.35357 0.00000 0.00000 -0.00825 -0.00832 2.34526 A31 1.90330 0.00000 0.00000 -0.00329 -0.00316 1.90014 A32 2.02631 0.00000 0.00000 0.01152 0.01145 2.03776 A33 1.88351 0.00000 0.00000 -0.00104 -0.00113 1.88238 A34 1.87299 0.00000 0.00000 0.03328 0.03435 1.90735 A35 1.92416 0.00000 0.00000 0.00550 0.00634 1.93049 A36 1.98126 0.00000 0.00000 -0.01350 -0.01713 1.96413 A37 1.85503 0.00000 0.00000 -0.00096 -0.00186 1.85317 A38 1.90514 0.00000 0.00000 -0.01493 -0.01319 1.89195 A39 1.92031 0.00000 0.00000 -0.00790 -0.00729 1.91302 A40 1.98125 0.00000 0.00000 0.00738 0.00350 1.98475 A41 1.87300 0.00000 0.00000 -0.01068 -0.00967 1.86333 A42 1.92416 0.00000 0.00000 -0.00384 -0.00247 1.92169 A43 1.90514 0.00000 0.00000 -0.00259 -0.00100 1.90414 A44 1.92031 0.00000 0.00000 -0.00395 -0.00323 1.91708 A45 1.85503 0.00000 0.00000 0.01409 0.01350 1.86854 D1 2.94904 0.00000 0.00000 0.00494 0.00533 2.95437 D2 -0.02342 0.00000 0.00000 0.02183 0.02184 -0.00159 D3 1.63275 0.00000 0.00000 -0.01475 -0.01417 1.61859 D4 -1.33972 0.00000 0.00000 0.00215 0.00234 -1.33737 D5 -0.59967 0.00000 0.00000 0.00485 0.00547 -0.59420 D6 2.71105 0.00000 0.00000 0.02174 0.02197 2.73302 D7 -1.92944 0.00000 0.00000 0.01589 0.01612 -1.91332 D8 2.21683 0.00000 0.00000 0.03814 0.03838 2.25520 D9 0.19776 0.00000 0.00000 0.06439 0.06285 0.26060 D10 -1.53278 0.00000 0.00000 -0.09906 -0.09897 -1.63175 D11 2.73727 0.00000 0.00000 -0.11928 -0.11998 2.61729 D12 0.57382 0.00000 0.00000 -0.10317 -0.10278 0.47104 D13 1.21988 0.00000 0.00000 -0.10045 -0.10010 1.11978 D14 -0.79326 0.00000 0.00000 -0.12066 -0.12111 -0.91437 D15 -2.95670 0.00000 0.00000 -0.10455 -0.10392 -3.06062 D16 2.93477 0.00000 0.00000 -0.14706 -0.14573 2.78904 D17 0.92163 0.00000 0.00000 -0.16727 -0.16674 0.75489 D18 -1.24182 0.00000 0.00000 -0.15116 -0.14954 -1.39136 D19 -2.94905 0.00000 0.00000 0.00858 0.00792 -2.94113 D20 0.02341 0.00000 0.00000 0.00961 0.00936 0.03277 D21 -1.63276 0.00000 0.00000 0.00272 0.00259 -1.63017 D22 1.33970 0.00000 0.00000 0.00374 0.00403 1.34373 D23 0.59968 0.00000 0.00000 0.02255 0.02166 0.62134 D24 -2.71104 0.00000 0.00000 0.02358 0.02310 -2.68795 D25 1.92941 0.00000 0.00000 0.02572 0.02572 1.95513 D26 -2.21686 0.00000 0.00000 0.03911 0.03893 -2.17793 D27 -0.19780 0.00000 0.00000 0.05069 0.05151 -0.14629 D28 -0.57387 0.00000 0.00000 -0.12006 -0.12055 -0.69441 D29 1.53272 0.00000 0.00000 -0.12612 -0.12631 1.40641 D30 -2.73732 0.00000 0.00000 -0.11734 -0.11696 -2.85428 D31 2.95667 0.00000 0.00000 -0.10874 -0.10947 2.84720 D32 -1.21992 0.00000 0.00000 -0.11479 -0.11523 -1.33515 D33 0.79322 0.00000 0.00000 -0.10602 -0.10588 0.68734 D34 1.24181 0.00000 0.00000 -0.13186 -0.13303 1.10879 D35 -2.93478 0.00000 0.00000 -0.13791 -0.13879 -3.07357 D36 -0.92164 0.00000 0.00000 -0.12914 -0.12944 -1.05107 D37 0.00000 0.00000 0.00000 0.02781 0.02787 0.02787 D38 2.97313 0.00000 0.00000 0.01035 0.01072 2.98385 D39 -2.97311 0.00000 0.00000 0.02701 0.02667 -2.94644 D40 0.00001 0.00000 0.00000 0.00955 0.00953 0.00954 D41 -1.94506 0.00000 0.00000 -0.02669 -0.02660 -1.97166 D42 1.76126 0.00000 0.00000 -0.03244 -0.03243 1.72883 D43 0.00003 0.00000 0.00000 0.01312 0.01313 0.01315 D44 -2.63795 0.00000 0.00000 0.01483 0.01499 -2.62296 D45 2.63798 0.00000 0.00000 0.01990 0.01980 2.65779 D46 0.00001 0.00000 0.00000 0.02161 0.02166 0.02167 D47 -0.45710 0.00000 0.00000 -0.05820 -0.05778 -0.51487 D48 2.68157 0.00000 0.00000 -0.03360 -0.03304 2.64853 D49 -3.12875 0.00000 0.00000 -0.05534 -0.05549 3.09895 D50 0.00992 0.00000 0.00000 -0.03074 -0.03076 -0.02084 D51 1.94506 0.00000 0.00000 -0.03163 -0.03196 1.91309 D52 -1.76125 0.00000 0.00000 -0.02652 -0.02688 -1.78812 D53 3.12873 0.00000 0.00000 -0.01156 -0.01133 3.11740 D54 -0.00993 0.00000 0.00000 -0.00583 -0.00562 -0.01556 D55 0.45707 0.00000 0.00000 -0.02128 -0.02161 0.43546 D56 -2.68160 0.00000 0.00000 -0.01555 -0.01590 -2.69750 D57 -0.01613 0.00000 0.00000 0.02706 0.02709 0.01095 D58 3.12315 0.00000 0.00000 0.04646 0.04679 -3.11325 D59 0.01614 0.00000 0.00000 -0.01351 -0.01368 0.00246 D60 -3.12314 0.00000 0.00000 -0.00896 -0.00908 -3.13222 D61 0.00003 0.00000 0.00000 0.15099 0.15071 0.15074 D62 -2.08835 0.00000 0.00000 0.16156 0.16141 -1.92694 D63 2.16557 0.00000 0.00000 0.14831 0.14753 2.31310 D64 2.08841 0.00000 0.00000 0.17404 0.17395 2.26237 D65 0.00003 0.00000 0.00000 0.18462 0.18465 0.18468 D66 -2.02923 0.00000 0.00000 0.17136 0.17077 -1.85846 D67 -2.16551 0.00000 0.00000 0.15976 0.16024 -2.00527 D68 2.02930 0.00000 0.00000 0.17034 0.17094 2.20024 D69 0.00003 0.00000 0.00000 0.15709 0.15706 0.15709 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.289032 0.000060 NO RMS Displacement 0.058750 0.000040 NO Predicted change in Energy=-7.951560D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.157687 5.754937 -2.124950 2 6 0 -4.425432 3.503980 -1.329915 3 6 0 -5.195518 4.517044 -1.907295 4 6 0 -4.538973 5.685113 -2.300453 5 1 0 -2.589105 6.581394 -2.582768 6 1 0 -4.838597 2.495339 -1.170781 7 1 0 -6.243463 4.339902 -2.188959 8 1 0 -5.065454 6.448856 -2.890694 9 6 0 -3.397792 3.072829 -3.195597 10 1 0 -4.334714 2.707465 -3.621422 11 6 0 -2.715398 4.230710 -3.615368 12 1 0 -3.020150 4.924685 -4.401886 13 6 0 -2.383309 2.128231 -2.656444 14 6 0 -1.264979 3.999923 -3.366957 15 8 0 -0.248431 4.653703 -3.561518 16 8 0 -2.430757 1.022162 -2.139032 17 8 0 -1.097982 2.719517 -2.784309 18 6 0 -2.497008 5.091886 -0.965917 19 1 0 -2.392165 5.831846 -0.124745 20 1 0 -1.453125 4.773244 -1.234681 21 6 0 -3.283165 3.889819 -0.454313 22 1 0 -3.716546 4.135677 0.555192 23 1 0 -2.591784 3.013838 -0.312193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.702974 0.000000 3 C 2.394265 1.397390 0.000000 4 C 1.394140 2.390017 1.396428 0.000000 5 H 1.102684 3.796342 3.392815 2.164488 0.000000 6 H 3.789575 1.101538 2.181086 3.397145 4.873373 7 H 3.395354 2.177604 1.099501 2.174237 4.305079 8 H 2.169668 3.393811 2.171610 1.099486 2.498938 9 C 2.897868 2.173178 2.641457 2.987910 3.652336 10 H 3.593314 2.427689 2.637004 3.263904 4.374160 11 C 2.177208 2.945446 3.024978 2.677632 2.570589 12 H 2.427482 3.664728 3.334873 2.702054 2.497934 13 C 3.746351 2.796897 3.765125 4.174330 4.458524 14 C 2.864437 3.792620 4.224590 3.833580 3.005370 15 O 3.426399 4.873321 5.218121 4.589427 3.186329 16 O 4.788297 3.285243 4.462264 5.119936 5.579160 17 O 3.727052 3.715181 4.559611 4.568293 4.144654 18 C 1.489797 2.524433 2.915235 2.510484 2.200300 19 H 2.143073 3.317465 3.572811 3.060069 2.577301 20 H 2.159128 3.233375 3.810978 3.389666 2.525310 21 C 2.507078 1.490075 2.482269 2.865025 3.500944 22 H 3.180800 2.110732 2.897696 3.351395 4.135148 23 H 3.334660 2.153663 3.403441 3.857517 4.228826 6 7 8 9 10 6 H 0.000000 7 H 2.532341 0.000000 8 H 4.317391 2.515517 0.000000 9 C 2.551331 3.273627 3.777780 0.000000 10 H 2.510885 2.891388 3.881489 1.092081 0.000000 11 C 3.673621 3.807073 3.311810 1.408034 2.223172 12 H 4.432664 3.953323 2.964805 2.242124 2.693189 13 C 2.893164 4.473345 5.090833 1.487322 2.252704 14 C 4.456199 5.127238 4.546175 2.331901 3.340430 15 O 5.607475 6.158148 5.184235 3.542815 4.526493 16 O 2.984200 5.054366 6.079115 2.501344 2.943260 17 O 4.079942 5.427344 5.446111 2.362861 3.343252 18 C 3.502437 4.012136 3.484688 3.139980 4.014267 19 H 4.267493 4.617290 3.895850 4.248952 5.075628 20 H 4.080975 4.903648 4.312653 3.243198 4.274053 21 C 2.208453 3.460481 3.957420 2.862734 3.540381 22 H 2.632240 3.735958 4.363998 3.911479 4.457132 23 H 2.460525 4.314563 4.956517 2.994519 3.752688 11 12 13 14 15 11 C 0.000000 12 H 1.092284 0.000000 13 C 2.334575 3.357423 0.000000 14 C 1.489526 2.237608 2.293191 0.000000 15 O 2.503547 2.908965 3.428538 1.224194 0.000000 16 O 3.543356 4.549459 1.222029 3.425478 4.469240 17 O 2.364403 3.342761 1.420576 1.416619 2.250971 18 C 2.794443 3.479586 3.413805 2.911232 3.461971 19 H 3.853902 4.417153 4.486239 3.890813 4.218414 20 H 2.748699 3.536904 3.143684 2.275967 2.622927 21 C 3.229680 4.089432 2.960121 3.545235 4.409972 22 H 4.290093 5.067556 4.015217 4.627295 5.407723 23 H 3.522361 4.534360 2.514612 3.473378 4.328807 16 17 18 19 20 16 O 0.000000 17 O 2.252484 0.000000 18 C 4.235946 3.300297 0.000000 19 H 5.214585 4.293574 1.125212 0.000000 20 H 3.980482 2.597166 1.124036 1.798441 0.000000 21 C 3.433415 3.401987 1.524712 2.161936 2.176801 22 H 4.313476 4.473774 2.171493 2.256832 2.955201 23 H 2.707405 2.903347 2.180509 2.831281 2.289768 21 22 23 21 C 0.000000 22 H 1.125773 0.000000 23 H 1.124967 1.809964 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.313049 1.402956 0.158769 2 6 0 -1.425255 -1.297206 0.107751 3 6 0 -2.345311 -0.591270 -0.671896 4 6 0 -2.294947 0.803584 -0.628794 5 1 0 -1.132811 2.487731 0.076965 6 1 0 -1.285026 -2.382302 -0.019871 7 1 0 -2.974023 -1.107930 -1.411278 8 1 0 -2.891721 1.404913 -1.329603 9 6 0 0.257059 -0.671574 -1.117446 10 1 0 -0.137204 -1.258557 -1.949700 11 6 0 0.342246 0.733553 -1.087076 12 1 0 0.023831 1.428548 -1.867254 13 6 0 1.346365 -1.203022 -0.255412 14 6 0 1.507248 1.084352 -0.227775 15 8 0 2.033794 2.135607 0.113198 16 8 0 1.696409 -2.320834 0.092898 17 8 0 2.091676 -0.109724 0.261546 18 6 0 -0.863555 0.776376 1.433464 19 1 0 -1.458797 1.203383 2.287545 20 1 0 0.211070 1.031388 1.642289 21 6 0 -1.039447 -0.738156 1.434001 22 1 0 -1.860321 -1.013398 2.153566 23 1 0 -0.098167 -1.231726 1.802689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2174471 0.8806806 0.6729977 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2804617701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999601 -0.007320 -0.001581 0.027232 Ang= -3.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.489521708233E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003019547 0.004067297 0.001047494 2 6 -0.001989996 0.003614018 -0.000716664 3 6 0.001635098 -0.003460902 0.000491022 4 6 0.002205150 -0.001029278 -0.001157526 5 1 0.000402924 -0.000198979 -0.000559974 6 1 -0.000531135 0.000172291 0.000038570 7 1 0.000315974 0.000136054 -0.000012337 8 1 -0.000286163 0.000189682 0.000362649 9 6 -0.000109892 -0.000442407 -0.000955355 10 1 -0.000667412 -0.001037972 0.000690371 11 6 0.001129443 0.000643770 0.000675122 12 1 -0.001613924 -0.000362218 0.000098289 13 6 0.006359620 0.003050879 0.000551855 14 6 0.004045010 -0.002792251 0.000289471 15 8 -0.006804661 -0.006884206 0.002159428 16 8 0.002667343 0.004894552 -0.003147352 17 8 -0.007148289 0.001628869 -0.001139789 18 6 -0.004555986 -0.003718791 0.001975460 19 1 -0.000578033 0.001636496 -0.001736829 20 1 0.000305736 0.001883611 0.001495934 21 6 0.002094880 -0.002136237 -0.000897750 22 1 0.000597961 -0.000562678 0.000550505 23 1 -0.000493195 0.000708400 -0.000102591 ------------------------------------------------------------------- Cartesian Forces: Max 0.007148289 RMS 0.002426392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010260515 RMS 0.001816205 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 16 17 22 25 26 33 37 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 --- -0.16685 0.00252 0.00529 0.00977 0.01008 Eigenvalues --- 0.01056 0.01217 0.01360 0.01619 0.01763 Eigenvalues --- 0.01926 0.02450 0.02852 0.02939 0.03463 Eigenvalues --- 0.03971 0.04077 0.04517 0.04552 0.04751 Eigenvalues --- 0.05142 0.05989 0.06608 0.06761 0.07860 Eigenvalues --- 0.08119 0.08517 0.09047 0.09130 0.09363 Eigenvalues --- 0.09736 0.10052 0.11676 0.12128 0.15221 Eigenvalues --- 0.16573 0.18088 0.21398 0.21614 0.27156 Eigenvalues --- 0.29934 0.33281 0.34487 0.35226 0.35602 Eigenvalues --- 0.35769 0.36218 0.36758 0.37645 0.38607 Eigenvalues --- 0.38653 0.39729 0.40027 0.41444 0.42869 Eigenvalues --- 0.45326 0.46798 0.51684 0.54170 0.58742 Eigenvalues --- 0.68033 0.98520 1.00397 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R13 1 -0.34529 -0.31874 -0.28881 -0.27569 0.23546 D41 R5 D44 D51 D45 1 -0.21195 0.20396 0.20116 0.19555 -0.19051 RFO step: Lambda0=1.790432239D-05 Lambda=-2.28875911D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03465644 RMS(Int)= 0.00078601 Iteration 2 RMS(Cart)= 0.00090293 RMS(Int)= 0.00029828 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00029828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63454 -0.00119 0.00000 -0.00004 -0.00018 2.63437 R2 2.08377 0.00029 0.00000 -0.00074 -0.00074 2.08304 R3 4.58728 0.00068 0.00000 0.00141 0.00132 4.58860 R4 2.81531 -0.00043 0.00000 0.00030 0.00022 2.81553 R5 2.64068 -0.00310 0.00000 -0.00510 -0.00520 2.63548 R6 2.08160 0.00005 0.00000 0.00098 0.00098 2.08258 R7 4.58767 0.00038 0.00000 -0.01766 -0.01757 4.57010 R8 2.81583 0.00074 0.00000 -0.00031 -0.00025 2.81558 R9 2.63887 0.00123 0.00000 0.00139 0.00114 2.64000 R10 2.07776 -0.00032 0.00000 -0.00018 -0.00018 2.07758 R11 2.07773 0.00007 0.00000 0.00030 0.00030 2.07803 R12 2.06373 -0.00026 0.00000 0.00147 0.00156 2.06530 R13 2.66080 -0.00131 0.00000 0.00349 0.00382 2.66462 R14 2.81063 -0.00085 0.00000 0.00171 0.00174 2.81237 R15 2.06412 -0.00026 0.00000 0.00006 0.00028 2.06440 R16 2.81480 -0.00139 0.00000 -0.00248 -0.00247 2.81233 R17 2.30930 -0.00587 0.00000 -0.00321 -0.00321 2.30609 R18 2.68450 -0.01026 0.00000 -0.02270 -0.02274 2.66175 R19 2.31339 -0.00967 0.00000 -0.00767 -0.00767 2.30572 R20 2.67702 -0.00820 0.00000 -0.01377 -0.01383 2.66319 R21 2.12634 -0.00028 0.00000 0.00117 0.00117 2.12751 R22 2.12412 -0.00061 0.00000 0.00024 0.00024 2.12436 R23 2.88129 -0.00024 0.00000 -0.00539 -0.00540 2.87589 R24 2.12740 0.00014 0.00000 0.00106 0.00106 2.12846 R25 2.12588 -0.00087 0.00000 -0.00211 -0.00211 2.12377 A1 2.08996 0.00080 0.00000 0.00996 0.00993 2.09989 A2 1.49164 -0.00203 0.00000 -0.04073 -0.04021 1.45143 A3 2.11184 -0.00119 0.00000 -0.01726 -0.01692 2.09492 A4 1.40777 0.00020 0.00000 0.01501 0.01504 1.42280 A5 2.01297 0.00046 0.00000 0.00830 0.00804 2.02102 A6 2.15602 0.00220 0.00000 0.03175 0.03052 2.18654 A7 2.11393 0.00000 0.00000 -0.00679 -0.00682 2.10711 A8 1.43886 -0.00147 0.00000 0.00631 0.00655 1.44541 A9 2.06864 0.00005 0.00000 0.01076 0.01065 2.07929 A10 1.42018 -0.00043 0.00000 -0.00771 -0.00759 1.41259 A11 2.02611 -0.00010 0.00000 -0.00150 -0.00138 2.02473 A12 2.22808 0.00215 0.00000 -0.00847 -0.00894 2.21914 A13 2.05290 0.00039 0.00000 0.00686 0.00652 2.05943 A14 2.11098 -0.00008 0.00000 -0.00126 -0.00110 2.10988 A15 2.10686 -0.00025 0.00000 -0.00521 -0.00503 2.10183 A16 2.06267 0.00032 0.00000 0.00224 0.00186 2.06452 A17 2.10275 0.00006 0.00000 0.00269 0.00284 2.10559 A18 2.10256 -0.00030 0.00000 -0.00292 -0.00274 2.09982 A19 2.18299 0.00154 0.00000 0.01163 0.01198 2.19497 A20 2.11069 0.00067 0.00000 -0.00530 -0.00553 2.10516 A21 1.87525 -0.00236 0.00000 -0.00796 -0.00803 1.86722 A22 1.10878 0.00155 0.00000 0.00305 0.00271 1.11148 A23 2.21670 0.00119 0.00000 -0.01330 -0.01271 2.20399 A24 1.87003 -0.00242 0.00000 -0.00348 -0.00358 1.86645 A25 2.08312 0.00092 0.00000 0.01310 0.01263 2.09575 A26 1.11263 0.00176 0.00000 -0.00172 -0.00215 1.11049 A27 2.34877 0.00149 0.00000 0.00510 0.00501 2.35378 A28 1.89671 0.00250 0.00000 0.00697 0.00697 1.90368 A29 2.03753 -0.00397 0.00000 -0.01172 -0.01181 2.02573 A30 2.34526 0.00142 0.00000 0.00887 0.00885 2.35410 A31 1.90014 0.00222 0.00000 0.00354 0.00358 1.90372 A32 2.03776 -0.00364 0.00000 -0.01239 -0.01241 2.02535 A33 1.88238 0.00007 0.00000 0.00115 0.00113 1.88352 A34 1.90735 -0.00188 0.00000 -0.02916 -0.02893 1.87842 A35 1.93049 -0.00025 0.00000 -0.00864 -0.00849 1.92200 A36 1.96413 0.00112 0.00000 0.01730 0.01610 1.98023 A37 1.85317 -0.00025 0.00000 -0.00286 -0.00340 1.84977 A38 1.89195 0.00156 0.00000 0.01625 0.01701 1.90897 A39 1.91302 -0.00035 0.00000 0.00623 0.00639 1.91941 A40 1.98475 -0.00070 0.00000 -0.00144 -0.00264 1.98211 A41 1.86333 -0.00013 0.00000 0.00366 0.00396 1.86728 A42 1.92169 0.00082 0.00000 0.00264 0.00307 1.92476 A43 1.90414 0.00023 0.00000 -0.00151 -0.00092 1.90322 A44 1.91708 0.00014 0.00000 0.00382 0.00393 1.92101 A45 1.86854 -0.00036 0.00000 -0.00772 -0.00790 1.86063 D1 2.95437 -0.00017 0.00000 -0.00235 -0.00228 2.95209 D2 -0.00159 -0.00061 0.00000 -0.01413 -0.01419 -0.01578 D3 1.61859 0.00100 0.00000 0.00693 0.00730 1.62589 D4 -1.33737 0.00056 0.00000 -0.00485 -0.00461 -1.34199 D5 -0.59420 0.00014 0.00000 0.00245 0.00258 -0.59163 D6 2.73302 -0.00030 0.00000 -0.00934 -0.00934 2.72369 D7 -1.91332 0.00146 0.00000 -0.01491 -0.01484 -1.92816 D8 2.25520 0.00018 0.00000 -0.03208 -0.03178 2.22342 D9 0.26060 -0.00076 0.00000 -0.05565 -0.05633 0.20428 D10 -1.63175 -0.00124 0.00000 0.03835 0.03845 -1.59329 D11 2.61729 0.00033 0.00000 0.06418 0.06381 2.68111 D12 0.47104 0.00016 0.00000 0.05006 0.05020 0.52124 D13 1.11978 -0.00084 0.00000 0.04364 0.04385 1.16363 D14 -0.91437 0.00073 0.00000 0.06947 0.06921 -0.84516 D15 -3.06062 0.00056 0.00000 0.05536 0.05560 -3.00502 D16 2.78904 0.00093 0.00000 0.08649 0.08720 2.87624 D17 0.75489 0.00250 0.00000 0.11233 0.11256 0.86745 D18 -1.39136 0.00234 0.00000 0.09821 0.09895 -1.29241 D19 -2.94113 0.00000 0.00000 -0.00594 -0.00622 -2.94735 D20 0.03277 0.00031 0.00000 -0.00387 -0.00399 0.02878 D21 -1.63017 -0.00148 0.00000 -0.00905 -0.00906 -1.63923 D22 1.34373 -0.00117 0.00000 -0.00698 -0.00682 1.33691 D23 0.62134 0.00017 0.00000 -0.01232 -0.01265 0.60869 D24 -2.68795 0.00048 0.00000 -0.01025 -0.01042 -2.69836 D25 1.95513 -0.00105 0.00000 -0.02599 -0.02596 1.92917 D26 -2.17793 -0.00054 0.00000 -0.03278 -0.03291 -2.21084 D27 -0.14629 -0.00055 0.00000 -0.04258 -0.04235 -0.18864 D28 -0.69441 0.00040 0.00000 0.06717 0.06684 -0.62757 D29 1.40641 0.00018 0.00000 0.06692 0.06680 1.47322 D30 -2.85428 0.00010 0.00000 0.06116 0.06122 -2.79305 D31 2.84720 0.00055 0.00000 0.06257 0.06219 2.90939 D32 -1.33515 0.00032 0.00000 0.06231 0.06215 -1.27301 D33 0.68734 0.00024 0.00000 0.05656 0.05657 0.74391 D34 1.10879 -0.00011 0.00000 0.08006 0.07953 1.18832 D35 -3.07357 -0.00034 0.00000 0.07980 0.07949 -2.99408 D36 -1.05107 -0.00042 0.00000 0.07405 0.07391 -0.97716 D37 0.02787 -0.00007 0.00000 -0.01583 -0.01577 0.01210 D38 2.98385 0.00041 0.00000 -0.00343 -0.00328 2.98057 D39 -2.94644 -0.00039 0.00000 -0.01829 -0.01839 -2.96483 D40 0.00954 0.00009 0.00000 -0.00589 -0.00590 0.00364 D41 -1.97166 0.00116 0.00000 0.01897 0.01905 -1.95261 D42 1.72883 0.00222 0.00000 0.02527 0.02529 1.75411 D43 0.01315 0.00005 0.00000 -0.00374 -0.00372 0.00943 D44 -2.62296 0.00062 0.00000 -0.00069 -0.00066 -2.62363 D45 2.65779 -0.00025 0.00000 -0.00957 -0.00957 2.64822 D46 0.02167 0.00031 0.00000 -0.00652 -0.00651 0.01516 D47 -0.51487 0.00061 0.00000 0.03610 0.03632 -0.47855 D48 2.64853 -0.00023 0.00000 0.01466 0.01493 2.66346 D49 3.09895 0.00055 0.00000 0.03580 0.03576 3.13470 D50 -0.02084 -0.00029 0.00000 0.01436 0.01436 -0.00647 D51 1.91309 -0.00050 0.00000 0.02332 0.02306 1.93616 D52 -1.78812 -0.00193 0.00000 0.01458 0.01433 -1.77380 D53 3.11740 -0.00031 0.00000 -0.00003 0.00006 3.11746 D54 -0.01556 -0.00035 0.00000 -0.00370 -0.00361 -0.01917 D55 0.43546 0.00001 0.00000 0.01131 0.01119 0.44665 D56 -2.69750 -0.00003 0.00000 0.00764 0.00752 -2.68998 D57 0.01095 0.00008 0.00000 -0.01653 -0.01653 -0.00557 D58 -3.11325 -0.00065 0.00000 -0.03382 -0.03359 3.13634 D59 0.00246 0.00017 0.00000 0.01267 0.01261 0.01507 D60 -3.13222 0.00012 0.00000 0.00963 0.00961 -3.12261 D61 0.15074 -0.00072 0.00000 -0.08021 -0.08033 0.07042 D62 -1.92694 -0.00027 0.00000 -0.08287 -0.08301 -2.00995 D63 2.31310 -0.00004 0.00000 -0.07485 -0.07518 2.23792 D64 2.26237 -0.00130 0.00000 -0.09471 -0.09466 2.16771 D65 0.18468 -0.00085 0.00000 -0.09737 -0.09734 0.08735 D66 -1.85846 -0.00063 0.00000 -0.08935 -0.08951 -1.94797 D67 -2.00527 -0.00093 0.00000 -0.08578 -0.08559 -2.09086 D68 2.20024 -0.00048 0.00000 -0.08844 -0.08827 2.11197 D69 0.15709 -0.00026 0.00000 -0.08042 -0.08044 0.07665 Item Value Threshold Converged? Maximum Force 0.010261 0.000015 NO RMS Force 0.001816 0.000010 NO Maximum Displacement 0.159637 0.000060 NO RMS Displacement 0.034591 0.000040 NO Predicted change in Energy=-1.341639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.134691 5.761394 -2.124855 2 6 0 -4.428880 3.515216 -1.326844 3 6 0 -5.180458 4.531723 -1.915789 4 6 0 -4.513318 5.690957 -2.319262 5 1 0 -2.548520 6.573039 -2.586039 6 1 0 -4.865449 2.517441 -1.158380 7 1 0 -6.229899 4.366258 -2.198619 8 1 0 -5.033972 6.450011 -2.920903 9 6 0 -3.409213 3.057081 -3.184245 10 1 0 -4.348303 2.676389 -3.593672 11 6 0 -2.736931 4.221451 -3.609139 12 1 0 -3.063083 4.905430 -4.396035 13 6 0 -2.373881 2.121912 -2.666164 14 6 0 -1.285252 3.994778 -3.372397 15 8 0 -0.269581 4.641767 -3.568720 16 8 0 -2.390627 1.002517 -2.180494 17 8 0 -1.106334 2.723200 -2.791700 18 6 0 -2.514555 5.107006 -0.938662 19 1 0 -2.476641 5.868440 -0.110242 20 1 0 -1.445982 4.837272 -1.160341 21 6 0 -3.272539 3.877280 -0.459832 22 1 0 -3.683011 4.076395 0.569971 23 1 0 -2.570412 3.005147 -0.362642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.712391 0.000000 3 C 2.396031 1.394637 0.000000 4 C 1.394047 2.392880 1.397029 0.000000 5 H 1.102295 3.804156 3.397543 2.170177 0.000000 6 H 3.801688 1.102056 2.174909 3.397476 4.884080 7 H 3.395903 2.174381 1.099408 2.171643 4.309586 8 H 2.171441 3.394140 2.170609 1.099644 2.510924 9 C 2.917359 2.167844 2.630753 2.984049 3.668869 10 H 3.625953 2.418394 2.636292 3.277036 4.408902 11 C 2.175486 2.927512 2.989068 2.641738 2.571419 12 H 2.428181 3.635661 3.282461 2.652021 2.514315 13 C 3.757350 2.821009 3.774536 4.175597 4.455272 14 C 2.845650 3.781093 4.193167 3.795593 2.976850 15 O 3.398113 4.857458 5.182760 4.546564 3.144684 16 O 4.817016 3.346170 4.506498 5.148451 5.587496 17 O 3.713427 3.716505 4.542737 4.542941 4.116243 18 C 1.489915 2.519746 2.897027 2.498421 2.205506 19 H 2.122063 3.290748 3.515315 3.009871 2.575111 20 H 2.153144 3.266992 3.822352 3.388278 2.502217 21 C 2.518172 1.489941 2.487622 2.878617 3.508856 22 H 3.225208 2.114037 2.937461 3.412315 4.180993 23 H 3.319745 2.154939 3.399271 3.849262 4.204025 6 7 8 9 10 6 H 0.000000 7 H 2.522289 0.000000 8 H 4.312771 2.508778 0.000000 9 C 2.552638 3.262158 3.771097 0.000000 10 H 2.494664 2.888292 3.893968 1.092908 0.000000 11 C 3.666123 3.769796 3.273614 1.410055 2.232482 12 H 4.408336 3.892052 2.906226 2.237105 2.695218 13 C 2.939008 4.486041 5.086592 1.488240 2.250790 14 C 4.461189 5.095614 4.503878 2.329353 3.342064 15 O 5.607540 6.121966 5.137007 3.537844 4.527616 16 O 3.076436 5.104419 6.100056 2.503251 2.937927 17 O 4.103781 5.413160 5.415917 2.359834 3.340017 18 C 3.504400 3.992491 3.475688 3.169424 4.039753 19 H 4.246668 4.550255 3.844215 4.268831 5.081987 20 H 4.132115 4.917900 4.309777 3.334598 4.360502 21 C 2.207825 3.465322 3.972212 2.848478 3.524253 22 H 2.610689 3.773030 4.432309 3.899757 4.442809 23 H 2.477550 4.314543 4.947820 2.944101 3.702504 11 12 13 14 15 11 C 0.000000 12 H 1.092433 0.000000 13 C 2.330036 3.348944 0.000000 14 C 1.488220 2.244505 2.278487 0.000000 15 O 2.503221 2.925341 3.404755 1.220133 0.000000 16 O 3.538713 4.538012 1.220329 3.405307 4.435104 17 O 2.360467 3.341389 1.408540 1.409301 2.232669 18 C 2.822252 3.506415 3.451788 2.944708 3.489063 19 H 3.875900 4.431627 4.536493 3.946095 4.282161 20 H 2.835912 3.617924 3.240630 2.372514 2.687458 21 C 3.213014 4.073654 2.959189 3.527910 4.389462 22 H 4.287315 5.072753 4.000800 4.614995 5.394433 23 H 3.470859 4.485762 2.474863 3.419010 4.272152 16 17 18 19 20 16 O 0.000000 17 O 2.232428 0.000000 18 C 4.290027 3.331571 0.000000 19 H 5.288719 4.354364 1.125832 0.000000 20 H 4.079021 2.691838 1.124165 1.796739 0.000000 21 C 3.464492 3.385551 1.521855 2.172645 2.179130 22 H 4.322504 4.446486 2.168737 2.264827 2.928688 23 H 2.710616 2.850148 2.180075 2.875925 2.292890 21 22 23 21 C 0.000000 22 H 1.126335 0.000000 23 H 1.123852 1.804222 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344670 1.379255 0.158958 2 6 0 -1.400036 -1.332078 0.107223 3 6 0 -2.318671 -0.641534 -0.682885 4 6 0 -2.293622 0.754862 -0.649122 5 1 0 -1.173534 2.465223 0.078710 6 1 0 -1.253736 -2.417255 -0.017333 7 1 0 -2.933434 -1.169565 -1.425818 8 1 0 -2.891952 1.338108 -1.363994 9 6 0 0.277330 -0.689320 -1.106388 10 1 0 -0.092393 -1.309239 -1.927029 11 6 0 0.311028 0.720224 -1.088874 12 1 0 -0.033107 1.384991 -1.884527 13 6 0 1.393924 -1.161615 -0.243246 14 6 0 1.461666 1.115837 -0.231949 15 8 0 1.957863 2.177824 0.106723 16 8 0 1.816318 -2.255009 0.096275 17 8 0 2.082820 -0.045361 0.269963 18 6 0 -0.931172 0.751029 1.445115 19 1 0 -1.603366 1.154414 2.253158 20 1 0 0.109856 1.076421 1.717378 21 6 0 -1.013988 -0.768508 1.431338 22 1 0 -1.795796 -1.100726 2.170958 23 1 0 -0.039285 -1.210918 1.773789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211117 0.8788388 0.6743711 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4480367434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.001545 0.002300 -0.015284 Ang= 1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502536906434E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018811 -0.000045963 0.000375658 2 6 -0.000223486 0.000742030 -0.000005314 3 6 0.000102419 0.000089682 -0.000017008 4 6 0.000156312 0.000006228 -0.000401741 5 1 0.000160053 -0.000270492 -0.000216118 6 1 -0.000148741 0.000119724 0.000148924 7 1 0.000064906 -0.000060875 -0.000110884 8 1 -0.000049100 0.000053346 0.000117766 9 6 -0.000172789 0.000302277 -0.000152899 10 1 0.000192088 -0.000250865 0.000204221 11 6 0.000037803 -0.000170200 -0.000322686 12 1 -0.000489719 -0.000064016 0.000106855 13 6 -0.000520196 -0.000103664 0.000030546 14 6 -0.000435056 0.000192662 0.000049224 15 8 0.000686801 0.000610474 -0.000207611 16 8 -0.000188495 -0.000684645 0.000140518 17 8 0.000561907 -0.000026764 0.000291926 18 6 0.000077687 0.000140884 -0.000285541 19 1 -0.000604957 -0.000048183 0.000099091 20 1 0.000215071 0.000151919 0.000389733 21 6 0.000283273 -0.000386208 -0.000091566 22 1 0.000313897 -0.000375906 0.000221605 23 1 -0.000000866 0.000078555 -0.000364701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742030 RMS 0.000284000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000928827 RMS 0.000187703 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 9 10 12 16 18 19 22 25 26 28 29 30 33 34 37 38 39 40 41 42 43 44 45 46 47 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 --- -0.16419 0.00180 0.00469 0.00876 0.00993 Eigenvalues --- 0.01069 0.01230 0.01418 0.01643 0.01810 Eigenvalues --- 0.01933 0.02467 0.02857 0.02942 0.03480 Eigenvalues --- 0.03944 0.04016 0.04487 0.04568 0.04768 Eigenvalues --- 0.05137 0.05939 0.06646 0.06783 0.07875 Eigenvalues --- 0.08110 0.08490 0.09065 0.09138 0.09371 Eigenvalues --- 0.09713 0.10081 0.11675 0.12188 0.15204 Eigenvalues --- 0.16582 0.18166 0.21205 0.21636 0.27171 Eigenvalues --- 0.30002 0.33290 0.34510 0.35230 0.35612 Eigenvalues --- 0.35861 0.36253 0.36794 0.37688 0.38628 Eigenvalues --- 0.38674 0.39731 0.40029 0.41470 0.42882 Eigenvalues --- 0.45336 0.46820 0.51728 0.54186 0.58771 Eigenvalues --- 0.68088 0.98551 1.00551 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R13 1 0.34654 0.32702 0.28310 0.27548 -0.23675 D41 R5 D44 D51 D45 1 0.21156 -0.20678 -0.19996 -0.19071 0.18841 RFO step: Lambda0=1.440208484D-08 Lambda=-4.47668051D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03390068 RMS(Int)= 0.00079244 Iteration 2 RMS(Cart)= 0.00094202 RMS(Int)= 0.00020907 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00020907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63437 -0.00015 0.00000 -0.00019 -0.00016 2.63421 R2 2.08304 -0.00002 0.00000 0.00036 0.00036 2.08340 R3 4.58860 -0.00006 0.00000 -0.00419 -0.00417 4.58443 R4 2.81553 -0.00003 0.00000 -0.00148 -0.00147 2.81406 R5 2.63548 -0.00009 0.00000 -0.00004 -0.00009 2.63539 R6 2.08258 -0.00003 0.00000 0.00053 0.00053 2.08312 R7 4.57010 -0.00001 0.00000 0.01605 0.01602 4.58612 R8 2.81558 0.00008 0.00000 0.00071 0.00062 2.81620 R9 2.64000 -0.00017 0.00000 -0.00122 -0.00124 2.63877 R10 2.07758 -0.00002 0.00000 -0.00005 -0.00005 2.07753 R11 2.07803 0.00000 0.00000 -0.00046 -0.00046 2.07756 R12 2.06530 -0.00023 0.00000 -0.00258 -0.00248 2.06281 R13 2.66462 0.00001 0.00000 -0.00043 -0.00028 2.66434 R14 2.81237 0.00013 0.00000 0.00072 0.00072 2.81308 R15 2.06440 0.00000 0.00000 0.00043 0.00048 2.06487 R16 2.81233 0.00016 0.00000 -0.00038 -0.00036 2.81197 R17 2.30609 0.00069 0.00000 0.00162 0.00162 2.30771 R18 2.66175 0.00083 0.00000 0.00706 0.00703 2.66878 R19 2.30572 0.00093 0.00000 0.00285 0.00285 2.30857 R20 2.66319 0.00068 0.00000 0.00367 0.00365 2.66684 R21 2.12751 0.00002 0.00000 0.00079 0.00079 2.12830 R22 2.12436 0.00009 0.00000 -0.00043 -0.00043 2.12393 R23 2.87589 -0.00008 0.00000 0.00276 0.00266 2.87855 R24 2.12846 0.00002 0.00000 -0.00025 -0.00025 2.12822 R25 2.12377 -0.00009 0.00000 -0.00065 -0.00065 2.12313 A1 2.09989 -0.00012 0.00000 0.00158 0.00162 2.10151 A2 1.45143 -0.00021 0.00000 -0.01066 -0.01042 1.44101 A3 2.09492 0.00023 0.00000 -0.00175 -0.00202 2.09290 A4 1.42280 0.00000 0.00000 -0.00651 -0.00646 1.41634 A5 2.02102 -0.00006 0.00000 -0.00118 -0.00097 2.02004 A6 2.18654 0.00006 0.00000 0.02209 0.02190 2.20845 A7 2.10711 -0.00009 0.00000 -0.00584 -0.00580 2.10131 A8 1.44541 -0.00001 0.00000 0.00760 0.00794 1.45334 A9 2.07929 0.00020 0.00000 0.01549 0.01534 2.09462 A10 1.41259 -0.00001 0.00000 -0.00091 -0.00097 1.41162 A11 2.02473 -0.00008 0.00000 -0.00481 -0.00475 2.01997 A12 2.21914 -0.00010 0.00000 -0.02275 -0.02308 2.19607 A13 2.05943 -0.00004 0.00000 0.00123 0.00088 2.06030 A14 2.10988 -0.00001 0.00000 -0.00282 -0.00267 2.10721 A15 2.10183 0.00003 0.00000 0.00016 0.00033 2.10216 A16 2.06452 -0.00008 0.00000 -0.00526 -0.00552 2.05900 A17 2.10559 0.00007 0.00000 0.00466 0.00477 2.11035 A18 2.09982 0.00002 0.00000 0.00228 0.00240 2.10221 A19 2.19497 -0.00013 0.00000 0.00489 0.00526 2.20023 A20 2.10516 -0.00010 0.00000 -0.00888 -0.00911 2.09605 A21 1.86722 0.00024 0.00000 0.00068 0.00053 1.86775 A22 1.11148 -0.00024 0.00000 -0.00595 -0.00613 1.10535 A23 2.20399 -0.00018 0.00000 -0.00753 -0.00729 2.19671 A24 1.86645 0.00018 0.00000 0.00278 0.00265 1.86909 A25 2.09575 0.00007 0.00000 0.01090 0.01073 2.10648 A26 1.11049 -0.00023 0.00000 -0.00314 -0.00330 1.10719 A27 2.35378 -0.00010 0.00000 -0.00171 -0.00170 2.35208 A28 1.90368 -0.00024 0.00000 -0.00156 -0.00157 1.90210 A29 2.02573 0.00034 0.00000 0.00326 0.00327 2.02900 A30 2.35410 -0.00009 0.00000 -0.00199 -0.00200 2.35210 A31 1.90372 -0.00017 0.00000 -0.00139 -0.00137 1.90235 A32 2.02535 0.00027 0.00000 0.00339 0.00338 2.02873 A33 1.88352 0.00000 0.00000 -0.00019 -0.00025 1.88326 A34 1.87842 0.00008 0.00000 -0.00269 -0.00249 1.87593 A35 1.92200 0.00011 0.00000 0.00720 0.00762 1.92962 A36 1.98023 -0.00007 0.00000 0.00035 -0.00079 1.97945 A37 1.84977 0.00004 0.00000 0.01002 0.00984 1.85961 A38 1.90897 -0.00014 0.00000 -0.01215 -0.01174 1.89723 A39 1.91941 -0.00002 0.00000 -0.00225 -0.00202 1.91739 A40 1.98211 -0.00012 0.00000 -0.00245 -0.00365 1.97846 A41 1.86728 0.00005 0.00000 0.00659 0.00702 1.87430 A42 1.92476 0.00005 0.00000 0.00099 0.00130 1.92606 A43 1.90322 0.00000 0.00000 0.00138 0.00175 1.90497 A44 1.92101 0.00007 0.00000 0.00112 0.00147 1.92248 A45 1.86063 -0.00007 0.00000 -0.00790 -0.00808 1.85256 D1 2.95209 -0.00003 0.00000 -0.00298 -0.00282 2.94928 D2 -0.01578 -0.00012 0.00000 -0.01407 -0.01403 -0.02981 D3 1.62589 0.00008 0.00000 0.01193 0.01199 1.63787 D4 -1.34199 -0.00001 0.00000 0.00084 0.00077 -1.34121 D5 -0.59163 0.00008 0.00000 -0.00710 -0.00691 -0.59853 D6 2.72369 -0.00001 0.00000 -0.01819 -0.01812 2.70557 D7 -1.92816 -0.00022 0.00000 -0.00912 -0.00907 -1.93723 D8 2.22342 -0.00015 0.00000 -0.01497 -0.01504 2.20838 D9 0.20428 -0.00008 0.00000 -0.01273 -0.01302 0.19126 D10 -1.59329 0.00020 0.00000 0.08097 0.08108 -1.51221 D11 2.68111 0.00005 0.00000 0.06681 0.06675 2.74786 D12 0.52124 0.00004 0.00000 0.06400 0.06412 0.58537 D13 1.16363 0.00028 0.00000 0.07766 0.07777 1.24140 D14 -0.84516 0.00013 0.00000 0.06350 0.06344 -0.78172 D15 -3.00502 0.00012 0.00000 0.06068 0.06081 -2.94421 D16 2.87624 0.00027 0.00000 0.08090 0.08112 2.95736 D17 0.86745 0.00012 0.00000 0.06674 0.06678 0.93423 D18 -1.29241 0.00011 0.00000 0.06393 0.06415 -1.22826 D19 -2.94735 -0.00001 0.00000 0.00401 0.00393 -2.94342 D20 0.02878 -0.00005 0.00000 -0.00570 -0.00572 0.02307 D21 -1.63923 0.00000 0.00000 0.00955 0.00952 -1.62971 D22 1.33691 -0.00004 0.00000 -0.00015 -0.00013 1.33678 D23 0.60869 -0.00007 0.00000 -0.00819 -0.00841 0.60028 D24 -2.69836 -0.00011 0.00000 -0.01790 -0.01805 -2.71641 D25 1.92917 0.00004 0.00000 -0.00534 -0.00532 1.92384 D26 -2.21084 -0.00005 0.00000 -0.01327 -0.01325 -2.22409 D27 -0.18864 -0.00018 0.00000 -0.02439 -0.02402 -0.21266 D28 -0.62757 0.00020 0.00000 0.06566 0.06573 -0.56185 D29 1.47322 0.00017 0.00000 0.07041 0.07049 1.54371 D30 -2.79305 0.00014 0.00000 0.06523 0.06549 -2.72756 D31 2.90939 0.00014 0.00000 0.05455 0.05447 2.96386 D32 -1.27301 0.00011 0.00000 0.05930 0.05924 -1.21377 D33 0.74391 0.00009 0.00000 0.05412 0.05424 0.79815 D34 1.18832 0.00029 0.00000 0.07370 0.07341 1.26173 D35 -2.99408 0.00026 0.00000 0.07845 0.07818 -2.91590 D36 -0.97716 0.00024 0.00000 0.07327 0.07318 -0.90398 D37 0.01210 -0.00007 0.00000 -0.01903 -0.01911 -0.00701 D38 2.98057 0.00003 0.00000 -0.00773 -0.00770 2.97287 D39 -2.96483 -0.00002 0.00000 -0.00908 -0.00920 -2.97402 D40 0.00364 0.00007 0.00000 0.00222 0.00221 0.00585 D41 -1.95261 -0.00005 0.00000 0.00380 0.00381 -1.94880 D42 1.75411 -0.00015 0.00000 0.01133 0.01138 1.76550 D43 0.00943 0.00008 0.00000 0.00185 0.00184 0.01127 D44 -2.62363 -0.00010 0.00000 -0.01436 -0.01427 -2.63790 D45 2.64822 0.00009 0.00000 -0.00768 -0.00781 2.64041 D46 0.01516 -0.00009 0.00000 -0.02389 -0.02391 -0.00875 D47 -0.47855 0.00007 0.00000 0.02302 0.02312 -0.45542 D48 2.66346 0.00010 0.00000 0.02002 0.02013 2.68359 D49 3.13470 0.00008 0.00000 0.02739 0.02733 -3.12115 D50 -0.00647 0.00012 0.00000 0.02439 0.02433 0.01786 D51 1.93616 0.00018 0.00000 0.00894 0.00897 1.94512 D52 -1.77380 0.00039 0.00000 0.02402 0.02402 -1.74977 D53 3.11746 0.00005 0.00000 0.02027 0.02034 3.13781 D54 -0.01917 0.00004 0.00000 0.01607 0.01608 -0.00309 D55 0.44665 -0.00002 0.00000 0.01149 0.01136 0.45801 D56 -2.68998 -0.00003 0.00000 0.00729 0.00709 -2.68288 D57 -0.00557 -0.00009 0.00000 -0.01423 -0.01418 -0.01975 D58 3.13634 -0.00006 0.00000 -0.01660 -0.01655 3.11980 D59 0.01507 0.00003 0.00000 -0.00076 -0.00078 0.01429 D60 -3.12261 0.00003 0.00000 -0.00406 -0.00414 -3.12675 D61 0.07042 -0.00016 0.00000 -0.08693 -0.08680 -0.01638 D62 -2.00995 -0.00016 0.00000 -0.09466 -0.09455 -2.10449 D63 2.23792 -0.00012 0.00000 -0.08657 -0.08665 2.15128 D64 2.16771 -0.00020 0.00000 -0.09870 -0.09865 2.06906 D65 0.08735 -0.00020 0.00000 -0.10643 -0.10640 -0.01905 D66 -1.94797 -0.00016 0.00000 -0.09834 -0.09850 -2.04647 D67 -2.09086 -0.00024 0.00000 -0.09489 -0.09467 -2.18552 D68 2.11197 -0.00024 0.00000 -0.10262 -0.10242 2.00955 D69 0.07665 -0.00020 0.00000 -0.09453 -0.09452 -0.01786 Item Value Threshold Converged? Maximum Force 0.000929 0.000015 NO RMS Force 0.000188 0.000010 NO Maximum Displacement 0.157056 0.000060 NO RMS Displacement 0.033927 0.000040 NO Predicted change in Energy=-2.635645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.125703 5.758119 -2.136804 2 6 0 -4.428040 3.530322 -1.322601 3 6 0 -5.176532 4.548756 -1.912029 4 6 0 -4.503955 5.696602 -2.336238 5 1 0 -2.528090 6.553559 -2.611788 6 1 0 -4.877351 2.539668 -1.144067 7 1 0 -6.228555 4.386016 -2.186625 8 1 0 -5.020904 6.452388 -2.944705 9 6 0 -3.419788 3.047859 -3.181083 10 1 0 -4.356364 2.661584 -3.587522 11 6 0 -2.745975 4.210013 -3.609120 12 1 0 -3.076831 4.886985 -4.400450 13 6 0 -2.385216 2.108652 -2.667723 14 6 0 -1.296488 3.995702 -3.349707 15 8 0 -0.284245 4.656875 -3.524704 16 8 0 -2.403452 0.979239 -2.203623 17 8 0 -1.116963 2.721386 -2.770519 18 6 0 -2.520930 5.127446 -0.930975 19 1 0 -2.559751 5.884276 -0.097826 20 1 0 -1.434282 4.900722 -1.107122 21 6 0 -3.246067 3.866264 -0.479401 22 1 0 -3.614679 4.009619 0.575070 23 1 0 -2.531371 3.000048 -0.445441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.705936 0.000000 3 C 2.391439 1.394587 0.000000 4 C 1.393964 2.392905 1.396375 0.000000 5 H 1.102486 3.796285 3.394575 2.171254 0.000000 6 H 3.796343 1.102338 2.171568 3.395133 4.876941 7 H 3.393058 2.172695 1.099382 2.171236 4.309576 8 H 2.174051 3.394286 2.171279 1.099400 2.516980 9 C 2.919334 2.168709 2.636159 2.984128 3.661851 10 H 3.634231 2.426873 2.653558 3.286157 4.409321 11 C 2.169917 2.918817 2.983701 2.630716 2.556238 12 H 2.425976 3.624839 3.273436 2.636880 2.505574 13 C 3.761490 2.829068 3.783731 4.179991 4.447554 14 C 2.814831 3.759303 4.174628 3.769353 2.933257 15 O 3.348565 4.825911 5.152366 4.505490 3.076632 16 O 4.833612 3.373897 4.529508 5.165580 5.590633 17 O 3.695724 3.703252 4.533914 4.529042 4.086811 18 C 1.489135 2.518183 2.889562 2.496216 2.204311 19 H 2.119823 3.245255 3.452896 2.970798 2.601721 20 H 2.157842 3.299548 3.843981 3.401036 2.488435 21 C 2.518052 1.490269 2.498982 2.894868 3.504871 22 H 3.263527 2.119536 2.985919 3.480293 4.219997 23 H 3.289513 2.155911 3.397977 3.838959 4.161792 6 7 8 9 10 6 H 0.000000 7 H 2.514295 0.000000 8 H 4.309557 2.510577 0.000000 9 C 2.555814 3.266310 3.769650 0.000000 10 H 2.501353 2.905388 3.901925 1.091593 0.000000 11 C 3.661871 3.766010 3.262667 1.409908 2.234155 12 H 4.399523 3.883987 2.889481 2.233127 2.692668 13 C 2.952632 4.493228 5.088380 1.488620 2.244368 14 C 4.450557 5.082360 4.480023 2.331361 3.346530 15 O 5.589868 6.099069 5.098647 3.540994 4.535117 16 O 3.110912 5.122287 6.111924 2.503509 2.925632 17 O 4.101083 5.407429 5.402913 2.361811 3.341375 18 C 3.506383 3.984076 3.472816 3.193057 4.062823 19 H 4.201462 4.479731 3.805883 4.276844 5.078537 20 H 4.175005 4.941185 4.318360 3.417111 4.438996 21 C 2.205158 3.475628 3.989461 2.828259 3.513464 22 H 2.590468 3.821123 4.509257 3.882222 4.437844 23 H 2.490712 4.315298 4.935863 2.876684 3.649360 11 12 13 14 15 11 C 0.000000 12 H 1.092685 0.000000 13 C 2.330685 3.346611 0.000000 14 C 1.488031 2.251237 2.282847 0.000000 15 O 2.503383 2.935715 3.412028 1.221642 0.000000 16 O 3.539865 4.533207 1.221186 3.411441 4.445369 17 O 2.360708 3.344784 1.412259 1.411230 2.237931 18 C 2.839858 3.521947 3.485373 2.937749 3.457113 19 H 3.894487 4.446858 4.570576 3.967024 4.292778 20 H 2.908198 3.680240 3.336976 2.422237 2.688261 21 C 3.188008 4.055261 2.935816 3.472214 4.321033 22 H 4.278113 5.080832 3.954865 4.558297 5.321549 23 H 3.393956 4.415898 2.398851 3.309234 4.156503 16 17 18 19 20 16 O 0.000000 17 O 2.238638 0.000000 18 C 4.340628 3.338288 0.000000 19 H 5.340243 4.385065 1.126249 0.000000 20 H 4.185647 2.759907 1.123938 1.803535 0.000000 21 C 3.466678 3.330623 1.523261 2.165410 2.178694 22 H 4.286188 4.369335 2.171173 2.253886 2.894472 23 H 2.681649 2.735725 2.182126 2.905238 2.292158 21 22 23 21 C 0.000000 22 H 1.126203 0.000000 23 H 1.123509 1.798397 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371334 1.346219 0.134302 2 6 0 -1.363436 -1.359702 0.138199 3 6 0 -2.304772 -0.708001 -0.658070 4 6 0 -2.306083 0.688363 -0.663573 5 1 0 -1.212347 2.431967 0.027754 6 1 0 -1.200475 -2.444955 0.034190 7 1 0 -2.911486 -1.268506 -1.383585 8 1 0 -2.918084 1.242055 -1.389906 9 6 0 0.294089 -0.709386 -1.099944 10 1 0 -0.054783 -1.358056 -1.905605 11 6 0 0.286894 0.700484 -1.107408 12 1 0 -0.078907 1.334472 -1.918708 13 6 0 1.431367 -1.134618 -0.238686 14 6 0 1.411247 1.148139 -0.241572 15 8 0 1.857149 2.234114 0.096423 16 8 0 1.901014 -2.211039 0.096045 17 8 0 2.072964 0.013792 0.275108 18 6 0 -0.965292 0.758292 1.440822 19 1 0 -1.703696 1.110976 2.214650 20 1 0 0.039833 1.151013 1.755038 21 6 0 -0.948545 -0.764877 1.440101 22 1 0 -1.662109 -1.142500 2.225315 23 1 0 0.068216 -1.140884 1.735210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2178971 0.8837996 0.6770250 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6860079070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 0.006379 -0.001429 -0.015061 Ang= 1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503531491524E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001316585 0.001140582 -0.000853207 2 6 0.000295926 -0.000992815 0.000081913 3 6 0.000221133 -0.000600867 -0.000075975 4 6 -0.000554398 0.000212988 0.000978272 5 1 -0.000014414 0.000128467 0.000044559 6 1 -0.000164804 0.000019268 0.000165061 7 1 -0.000102372 0.000067603 0.000146885 8 1 0.000163792 -0.000055671 -0.000165146 9 6 0.001083034 -0.000775380 -0.000016747 10 1 -0.000854426 0.000113483 -0.000217821 11 6 0.000114954 0.000402473 0.000709448 12 1 0.000373052 -0.000052611 -0.000007483 13 6 0.001504818 0.000321914 0.000207735 14 6 0.001271894 -0.000534020 -0.000104152 15 8 -0.001969150 -0.001863477 0.000508024 16 8 0.000624796 0.001939435 -0.000753837 17 8 -0.001775873 0.000261031 -0.000459756 18 6 -0.000999223 -0.001518066 0.001145684 19 1 0.000486046 0.000512453 -0.000507909 20 1 -0.000133052 0.000479005 -0.000284546 21 6 -0.000915915 0.000825657 -0.000381332 22 1 -0.000113524 0.000080296 -0.000089939 23 1 0.000141121 -0.000111750 -0.000069731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001969150 RMS 0.000738565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002712939 RMS 0.000503141 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 9 10 12 13 14 15 16 18 19 21 22 26 27 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 48 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 --- -0.16613 0.00236 0.00467 0.01041 0.01079 Eigenvalues --- 0.01112 0.01246 0.01336 0.01592 0.01802 Eigenvalues --- 0.01975 0.02503 0.02859 0.02945 0.03433 Eigenvalues --- 0.03957 0.04053 0.04492 0.04556 0.04775 Eigenvalues --- 0.05166 0.05960 0.06658 0.07005 0.07868 Eigenvalues --- 0.08105 0.08541 0.09029 0.09150 0.09384 Eigenvalues --- 0.09741 0.10107 0.11677 0.12256 0.15242 Eigenvalues --- 0.16593 0.18231 0.21517 0.21638 0.27227 Eigenvalues --- 0.30076 0.33288 0.34517 0.35245 0.35613 Eigenvalues --- 0.36011 0.36262 0.36915 0.37721 0.38652 Eigenvalues --- 0.38727 0.39751 0.40061 0.41509 0.42933 Eigenvalues --- 0.45344 0.46847 0.51717 0.54305 0.58842 Eigenvalues --- 0.68234 0.98562 1.01091 Eigenvectors required to have negative eigenvalues: R7 R3 A26 A22 R13 1 0.34903 0.32100 0.28023 0.27959 -0.23602 D41 R5 D44 D51 D45 1 0.20867 -0.20594 -0.19669 -0.19555 0.19369 RFO step: Lambda0=1.380869898D-06 Lambda=-1.37092681D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00778727 RMS(Int)= 0.00004077 Iteration 2 RMS(Cart)= 0.00004410 RMS(Int)= 0.00001461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63421 0.00051 0.00000 0.00072 0.00072 2.63493 R2 2.08340 0.00007 0.00000 -0.00048 -0.00048 2.08292 R3 4.58443 0.00009 0.00000 -0.00326 -0.00326 4.58117 R4 2.81406 -0.00004 0.00000 0.00121 0.00121 2.81527 R5 2.63539 -0.00013 0.00000 -0.00029 -0.00030 2.63509 R6 2.08312 0.00008 0.00000 -0.00014 -0.00014 2.08297 R7 4.58612 0.00011 0.00000 -0.00728 -0.00728 4.57884 R8 2.81620 -0.00051 0.00000 -0.00104 -0.00105 2.81515 R9 2.63877 0.00063 0.00000 0.00083 0.00082 2.63958 R10 2.07753 0.00005 0.00000 0.00019 0.00019 2.07772 R11 2.07756 -0.00002 0.00000 0.00014 0.00014 2.07770 R12 2.06281 0.00089 0.00000 0.00203 0.00204 2.06485 R13 2.66434 -0.00013 0.00000 0.00030 0.00032 2.66466 R14 2.81308 -0.00037 0.00000 -0.00063 -0.00063 2.81245 R15 2.06487 0.00004 0.00000 -0.00034 -0.00033 2.06454 R16 2.81197 -0.00046 0.00000 0.00014 0.00014 2.81212 R17 2.30771 -0.00209 0.00000 -0.00135 -0.00135 2.30636 R18 2.66878 -0.00254 0.00000 -0.00521 -0.00521 2.66357 R19 2.30857 -0.00271 0.00000 -0.00221 -0.00221 2.30635 R20 2.66684 -0.00202 0.00000 -0.00319 -0.00319 2.66365 R21 2.12830 -0.00005 0.00000 -0.00014 -0.00014 2.12817 R22 2.12393 -0.00018 0.00000 0.00019 0.00019 2.12412 R23 2.87855 0.00005 0.00000 -0.00226 -0.00226 2.87629 R24 2.12822 -0.00004 0.00000 -0.00001 -0.00001 2.12820 R25 2.12313 0.00017 0.00000 0.00087 0.00087 2.12399 A1 2.10151 0.00044 0.00000 0.00169 0.00169 2.10320 A2 1.44101 0.00034 0.00000 0.00502 0.00502 1.44603 A3 2.09290 -0.00078 0.00000 -0.00395 -0.00396 2.08894 A4 1.41634 0.00002 0.00000 0.00110 0.00111 1.41745 A5 2.02004 0.00030 0.00000 0.00234 0.00235 2.02239 A6 2.20845 -0.00004 0.00000 -0.00574 -0.00574 2.20270 A7 2.10131 0.00020 0.00000 0.00133 0.00133 2.10264 A8 1.45334 0.00012 0.00000 -0.00397 -0.00395 1.44939 A9 2.09462 -0.00052 0.00000 -0.00593 -0.00591 2.08871 A10 1.41162 0.00006 0.00000 0.00448 0.00446 1.41608 A11 2.01997 0.00024 0.00000 0.00235 0.00232 2.02229 A12 2.19607 0.00015 0.00000 0.00652 0.00648 2.20254 A13 2.06030 0.00019 0.00000 0.00133 0.00130 2.06160 A14 2.10721 -0.00008 0.00000 0.00044 0.00044 2.10765 A15 2.10216 -0.00009 0.00000 -0.00088 -0.00087 2.10129 A16 2.05900 0.00017 0.00000 0.00262 0.00261 2.06161 A17 2.11035 -0.00023 0.00000 -0.00272 -0.00272 2.10763 A18 2.10221 0.00003 0.00000 -0.00079 -0.00080 2.10142 A19 2.20023 0.00034 0.00000 -0.00153 -0.00151 2.19872 A20 2.09605 0.00033 0.00000 0.00501 0.00499 2.10104 A21 1.86775 -0.00065 0.00000 -0.00071 -0.00072 1.86703 A22 1.10535 0.00068 0.00000 0.00398 0.00396 1.10931 A23 2.19671 0.00050 0.00000 0.00191 0.00191 2.19862 A24 1.86909 -0.00056 0.00000 -0.00168 -0.00170 1.86739 A25 2.10648 -0.00007 0.00000 -0.00444 -0.00446 2.10202 A26 1.10719 0.00066 0.00000 0.00250 0.00250 1.10969 A27 2.35208 0.00035 0.00000 0.00154 0.00154 2.35362 A28 1.90210 0.00067 0.00000 0.00129 0.00129 1.90339 A29 2.02900 -0.00102 0.00000 -0.00283 -0.00283 2.02617 A30 2.35210 0.00031 0.00000 0.00167 0.00166 2.35377 A31 1.90235 0.00051 0.00000 0.00094 0.00094 1.90330 A32 2.02873 -0.00082 0.00000 -0.00261 -0.00261 2.02612 A33 1.88326 0.00003 0.00000 0.00026 0.00025 1.88352 A34 1.87593 -0.00047 0.00000 -0.00336 -0.00339 1.87254 A35 1.92962 -0.00041 0.00000 -0.00582 -0.00580 1.92382 A36 1.97945 0.00025 0.00000 0.00206 0.00202 1.98146 A37 1.85961 -0.00011 0.00000 -0.00476 -0.00480 1.85481 A38 1.89723 0.00054 0.00000 0.00831 0.00833 1.90556 A39 1.91739 0.00018 0.00000 0.00325 0.00326 1.92064 A40 1.97846 0.00045 0.00000 0.00286 0.00280 1.98126 A41 1.87430 -0.00017 0.00000 -0.00144 -0.00141 1.87289 A42 1.92606 -0.00015 0.00000 -0.00164 -0.00164 1.92442 A43 1.90497 0.00000 0.00000 0.00012 0.00014 1.90511 A44 1.92248 -0.00028 0.00000 -0.00235 -0.00233 1.92015 A45 1.85256 0.00013 0.00000 0.00251 0.00250 1.85506 D1 2.94928 -0.00009 0.00000 -0.00145 -0.00144 2.94784 D2 -0.02981 0.00010 0.00000 0.00479 0.00480 -0.02501 D3 1.63787 -0.00020 0.00000 -0.00549 -0.00550 1.63238 D4 -1.34121 -0.00002 0.00000 0.00075 0.00074 -1.34048 D5 -0.59853 -0.00015 0.00000 -0.00071 -0.00070 -0.59923 D6 2.70557 0.00004 0.00000 0.00554 0.00554 2.71110 D7 -1.93723 0.00051 0.00000 0.00619 0.00619 -1.93104 D8 2.20838 0.00015 0.00000 0.00605 0.00604 2.21443 D9 0.19126 -0.00024 0.00000 0.00333 0.00332 0.19458 D10 -1.51221 -0.00046 0.00000 -0.02163 -0.02160 -1.53381 D11 2.74786 0.00016 0.00000 -0.01094 -0.01094 2.73691 D12 0.58537 0.00005 0.00000 -0.01226 -0.01224 0.57313 D13 1.24140 -0.00047 0.00000 -0.02098 -0.02096 1.22044 D14 -0.78172 0.00015 0.00000 -0.01029 -0.01030 -0.79202 D15 -2.94421 0.00004 0.00000 -0.01161 -0.01160 -2.95581 D16 2.95736 -0.00022 0.00000 -0.02097 -0.02095 2.93641 D17 0.93423 0.00040 0.00000 -0.01028 -0.01029 0.92395 D18 -1.22826 0.00029 0.00000 -0.01160 -0.01159 -1.23984 D19 -2.94342 -0.00015 0.00000 -0.00597 -0.00597 -2.94939 D20 0.02307 -0.00002 0.00000 -0.00036 -0.00035 0.02271 D21 -1.62971 -0.00006 0.00000 -0.00354 -0.00354 -1.63325 D22 1.33678 0.00006 0.00000 0.00208 0.00207 1.33885 D23 0.60028 0.00004 0.00000 -0.00007 -0.00007 0.60021 D24 -2.71641 0.00016 0.00000 0.00554 0.00554 -2.71088 D25 1.92384 -0.00022 0.00000 0.00376 0.00376 1.92761 D26 -2.22409 -0.00006 0.00000 0.00511 0.00510 -2.21899 D27 -0.21266 0.00031 0.00000 0.01233 0.01236 -0.20030 D28 -0.56185 -0.00020 0.00000 -0.01282 -0.01280 -0.57465 D29 1.54371 -0.00003 0.00000 -0.01188 -0.01187 1.53184 D30 -2.72756 -0.00005 0.00000 -0.01057 -0.01054 -2.73810 D31 2.96386 -0.00002 0.00000 -0.00706 -0.00706 2.95680 D32 -1.21377 0.00014 0.00000 -0.00613 -0.00613 -1.21990 D33 0.79815 0.00013 0.00000 -0.00481 -0.00480 0.79335 D34 1.26173 -0.00038 0.00000 -0.01881 -0.01884 1.24289 D35 -2.91590 -0.00021 0.00000 -0.01788 -0.01791 -2.93381 D36 -0.90398 -0.00023 0.00000 -0.01657 -0.01658 -0.92056 D37 -0.00701 0.00016 0.00000 0.00671 0.00670 -0.00031 D38 2.97287 -0.00005 0.00000 0.00031 0.00030 2.97317 D39 -2.97402 0.00003 0.00000 0.00098 0.00097 -2.97305 D40 0.00585 -0.00018 0.00000 -0.00543 -0.00543 0.00043 D41 -1.94880 0.00038 0.00000 0.00353 0.00353 -1.94527 D42 1.76550 0.00053 0.00000 -0.00257 -0.00256 1.76293 D43 0.01127 -0.00022 0.00000 -0.00875 -0.00876 0.00251 D44 -2.63790 0.00014 0.00000 0.00140 0.00141 -2.63648 D45 2.64041 -0.00014 0.00000 -0.00168 -0.00171 2.63871 D46 -0.00875 0.00023 0.00000 0.00847 0.00846 -0.00029 D47 -0.45542 0.00006 0.00000 -0.00237 -0.00236 -0.45779 D48 2.68359 -0.00010 0.00000 -0.00325 -0.00325 2.68034 D49 -3.12115 -0.00004 0.00000 -0.00678 -0.00679 -3.12794 D50 0.01786 -0.00021 0.00000 -0.00766 -0.00767 0.01018 D51 1.94512 -0.00030 0.00000 0.00017 0.00018 1.94530 D52 -1.74977 -0.00080 0.00000 -0.01020 -0.01020 -1.75997 D53 3.13781 -0.00013 0.00000 -0.00835 -0.00834 3.12946 D54 -0.00309 -0.00016 0.00000 -0.00660 -0.00660 -0.00969 D55 0.45801 0.00001 0.00000 -0.00094 -0.00096 0.45705 D56 -2.68288 -0.00002 0.00000 0.00081 0.00078 -2.68210 D57 -0.01975 0.00010 0.00000 0.00350 0.00351 -0.01625 D58 3.11980 -0.00003 0.00000 0.00281 0.00282 3.12261 D59 0.01429 0.00003 0.00000 0.00178 0.00178 0.01606 D60 -3.12675 0.00001 0.00000 0.00316 0.00315 -3.12361 D61 -0.01638 0.00003 0.00000 0.01723 0.01725 0.00087 D62 -2.10449 -0.00005 0.00000 0.01713 0.01714 -2.08735 D63 2.15128 -0.00005 0.00000 0.01537 0.01537 2.16664 D64 2.06906 -0.00003 0.00000 0.02003 0.02005 2.08911 D65 -0.01905 -0.00011 0.00000 0.01993 0.01993 0.00088 D66 -2.04647 -0.00011 0.00000 0.01816 0.01816 -2.02831 D67 -2.18552 0.00024 0.00000 0.02086 0.02089 -2.16464 D68 2.00955 0.00017 0.00000 0.02076 0.02077 2.03032 D69 -0.01786 0.00017 0.00000 0.01899 0.01900 0.00113 Item Value Threshold Converged? Maximum Force 0.002713 0.000015 NO RMS Force 0.000503 0.000010 NO Maximum Displacement 0.030354 0.000060 NO RMS Displacement 0.007783 0.000040 NO Predicted change in Energy=-6.843473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.128094 5.761624 -2.134111 2 6 0 -4.428471 3.525075 -1.323041 3 6 0 -5.176961 4.543308 -1.912442 4 6 0 -4.506959 5.695451 -2.330457 5 1 0 -2.533459 6.560742 -2.606067 6 1 0 -4.876323 2.533907 -1.144167 7 1 0 -6.228915 4.380717 -2.187790 8 1 0 -5.025240 6.450828 -2.938427 9 6 0 -3.416419 3.049446 -3.182257 10 1 0 -4.356530 2.668492 -3.588458 11 6 0 -2.742025 4.213034 -3.606023 12 1 0 -3.069301 4.892511 -4.396450 13 6 0 -2.381963 2.109798 -2.670444 14 6 0 -1.292098 3.991089 -3.355190 15 8 0 -0.277220 4.644427 -3.536074 16 8 0 -2.398653 0.982016 -2.204206 17 8 0 -1.114657 2.717206 -2.778526 18 6 0 -2.522754 5.125063 -0.930870 19 1 0 -2.544648 5.887351 -0.102190 20 1 0 -1.438723 4.893713 -1.117463 21 6 0 -3.253137 3.869866 -0.475128 22 1 0 -3.630742 4.022712 0.574811 23 1 0 -2.538240 3.003728 -0.430037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711267 0.000000 3 C 2.394010 1.394428 0.000000 4 C 1.394345 2.394072 1.396808 0.000000 5 H 1.102235 3.801644 3.396948 2.172415 0.000000 6 H 3.801902 1.102262 2.172170 3.396922 4.882783 7 H 3.394831 2.172904 1.099482 2.171177 4.310899 8 H 2.172807 3.394942 2.171243 1.099471 2.516250 9 C 2.921926 2.169599 2.635064 2.985997 3.666171 10 H 3.632031 2.423020 2.645198 3.281414 4.408888 11 C 2.171107 2.920513 2.984327 2.634315 2.560302 12 H 2.424252 3.628094 3.276350 2.641949 2.505114 13 C 3.765661 2.829611 3.782664 4.181878 4.453987 14 C 2.827845 3.766117 4.180745 3.780245 2.950471 15 O 3.367657 4.835634 5.162738 4.522041 3.102869 16 O 4.835458 3.371019 4.526248 5.165013 5.594806 17 O 3.706438 3.708431 4.537297 4.536345 4.100673 18 C 1.489776 2.519031 2.889071 2.494244 2.206258 19 H 2.117763 3.258775 3.465910 2.975343 2.592871 20 H 2.154255 3.294545 3.837863 3.395321 2.488649 21 C 2.519248 1.489714 2.494091 2.889131 3.507086 22 H 3.258024 2.117983 2.974598 3.465024 4.214689 23 H 3.295115 2.154584 3.395685 3.838336 4.169829 6 7 8 9 10 6 H 0.000000 7 H 2.515823 0.000000 8 H 4.310895 2.509511 0.000000 9 C 2.559476 3.266708 3.770565 0.000000 10 H 2.502570 2.898174 3.895611 1.092673 0.000000 11 C 3.665438 3.768010 3.265957 1.410078 2.234401 12 H 4.405189 3.888865 2.894802 2.234198 2.693709 13 C 2.954864 4.493224 5.089525 1.488284 2.248066 14 C 4.456307 5.087906 4.490028 2.330093 3.345807 15 O 5.597077 6.108198 5.115072 3.538887 4.532972 16 O 3.109807 5.120776 6.111133 2.503338 2.931491 17 O 4.105468 5.410349 5.409082 2.360401 3.341872 18 C 3.506975 3.983657 3.471364 3.189916 4.057123 19 H 4.215212 4.493717 3.809866 4.277909 5.079177 20 H 4.169711 4.935048 4.313191 3.402348 4.423915 21 C 2.206158 3.471229 3.983661 2.833425 3.514769 22 H 2.592855 3.809282 4.492572 3.886996 4.437734 23 H 2.489446 4.313568 4.935553 2.889291 3.659807 11 12 13 14 15 11 C 0.000000 12 H 1.092508 0.000000 13 C 2.329926 3.345896 0.000000 14 C 1.488108 2.248385 2.279460 0.000000 15 O 2.503249 2.932152 3.406406 1.220470 0.000000 16 O 3.538711 4.532955 1.220471 3.406428 4.437072 17 O 2.360208 3.342195 1.409501 1.409541 2.233688 18 C 2.834840 3.516111 3.483929 2.945800 3.472826 19 H 3.888334 4.439104 4.570810 3.968211 4.298564 20 H 2.890476 3.662041 3.324400 2.417364 2.694608 21 C 3.190847 4.056645 2.945539 3.486420 4.338827 22 H 4.278482 5.077913 3.968673 4.573309 5.341537 23 H 3.404532 4.425151 2.417221 3.329305 4.177508 16 17 18 19 20 16 O 0.000000 17 O 2.233691 0.000000 18 C 4.336084 3.345795 0.000000 19 H 5.338736 4.388334 1.126177 0.000000 20 H 4.171792 2.757052 1.124038 1.800324 0.000000 21 C 3.472684 3.347741 1.522065 2.170550 2.180127 22 H 4.299629 4.390888 2.170228 2.261594 2.902995 23 H 2.693414 2.761175 2.179710 2.902207 2.292059 21 22 23 21 C 0.000000 22 H 1.126196 0.000000 23 H 1.123969 1.800446 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370095 1.355411 0.136316 2 6 0 -1.371121 -1.355852 0.132022 3 6 0 -2.306602 -0.696957 -0.664948 4 6 0 -2.305914 0.699849 -0.662858 5 1 0 -1.209645 2.441097 0.034019 6 1 0 -1.213224 -2.441679 0.027001 7 1 0 -2.914843 -1.251865 -1.393632 8 1 0 -2.913867 1.257643 -1.389561 9 6 0 0.292362 -0.705300 -1.099547 10 1 0 -0.064356 -1.347520 -1.908399 11 6 0 0.291894 0.704778 -1.099879 12 1 0 -0.067258 1.346188 -1.908073 13 6 0 1.425797 -1.139180 -0.238117 14 6 0 1.424529 1.140280 -0.238519 15 8 0 1.884626 2.219385 0.098215 16 8 0 1.887691 -2.217686 0.098082 17 8 0 2.077254 0.000978 0.274069 18 6 0 -0.965936 0.758474 1.440062 19 1 0 -1.692705 1.127938 2.216964 20 1 0 0.045020 1.142505 1.746575 21 6 0 -0.967141 -0.763589 1.437883 22 1 0 -1.695306 -1.133651 2.213220 23 1 0 0.042978 -1.149552 1.744473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201191 0.8808030 0.6754229 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5593555800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000895 0.000853 0.003029 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504193083531E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046464 -0.000144672 -0.000048419 2 6 -0.000030982 0.000018732 -0.000017967 3 6 0.000014238 0.000037077 -0.000052737 4 6 -0.000044077 -0.000002026 0.000056363 5 1 -0.000018452 0.000021138 0.000033454 6 1 0.000018590 0.000004148 0.000006907 7 1 -0.000006592 0.000015165 0.000003306 8 1 -0.000021233 -0.000009214 -0.000016585 9 6 -0.000039801 -0.000082297 -0.000043005 10 1 0.000022290 0.000039958 0.000031263 11 6 0.000030794 0.000047204 0.000024780 12 1 0.000017781 0.000030612 -0.000027931 13 6 -0.000074963 0.000036533 -0.000016755 14 6 -0.000085819 0.000019916 0.000009538 15 8 0.000130504 0.000120663 -0.000053061 16 8 -0.000039096 -0.000137952 0.000074395 17 8 0.000077066 -0.000041816 0.000031714 18 6 0.000055105 0.000103447 -0.000066805 19 1 -0.000015417 -0.000039492 0.000037694 20 1 -0.000010941 -0.000048210 0.000007686 21 6 0.000053164 0.000044973 0.000048854 22 1 0.000012631 0.000000468 -0.000007009 23 1 0.000001675 -0.000034356 -0.000015680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144672 RMS 0.000050525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180977 RMS 0.000034350 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 9 10 12 13 14 15 16 18 19 21 22 26 27 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 48 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 --- -0.16736 0.00147 0.00618 0.00997 0.01072 Eigenvalues --- 0.01116 0.01245 0.01347 0.01633 0.01791 Eigenvalues --- 0.01961 0.02467 0.02869 0.02935 0.03422 Eigenvalues --- 0.03956 0.04062 0.04485 0.04527 0.04780 Eigenvalues --- 0.05179 0.05950 0.06646 0.07123 0.07860 Eigenvalues --- 0.08134 0.08511 0.09033 0.09155 0.09379 Eigenvalues --- 0.09717 0.10091 0.11677 0.12292 0.15241 Eigenvalues --- 0.16608 0.18231 0.21604 0.21657 0.27247 Eigenvalues --- 0.30123 0.33291 0.34533 0.35250 0.35618 Eigenvalues --- 0.36043 0.36278 0.37012 0.37740 0.38671 Eigenvalues --- 0.38761 0.39768 0.40078 0.41514 0.42946 Eigenvalues --- 0.45341 0.46849 0.51726 0.54359 0.58895 Eigenvalues --- 0.68240 0.98583 1.01399 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R13 1 0.35102 0.31882 0.28004 0.27965 -0.23649 D41 R5 D44 D51 D45 1 0.20853 -0.20552 -0.19813 -0.19492 0.19282 RFO step: Lambda0=2.133655497D-08 Lambda=-1.11295384D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143814 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63493 0.00003 0.00000 0.00005 0.00005 2.63499 R2 2.08292 -0.00001 0.00000 0.00003 0.00003 2.08295 R3 4.58117 -0.00001 0.00000 -0.00143 -0.00143 4.57974 R4 2.81527 0.00000 0.00000 -0.00003 -0.00003 2.81524 R5 2.63509 0.00002 0.00000 -0.00010 -0.00010 2.63499 R6 2.08297 -0.00001 0.00000 -0.00003 -0.00003 2.08295 R7 4.57884 -0.00003 0.00000 0.00082 0.00082 4.57966 R8 2.81515 0.00003 0.00000 0.00010 0.00010 2.81525 R9 2.63958 -0.00007 0.00000 -0.00009 -0.00009 2.63950 R10 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R11 2.07770 0.00001 0.00000 0.00003 0.00003 2.07773 R12 2.06485 -0.00003 0.00000 -0.00018 -0.00018 2.06467 R13 2.66466 0.00007 0.00000 0.00006 0.00006 2.66472 R14 2.81245 0.00001 0.00000 -0.00018 -0.00017 2.81227 R15 2.06454 0.00003 0.00000 0.00013 0.00013 2.06467 R16 2.81212 0.00002 0.00000 0.00015 0.00015 2.81227 R17 2.30636 0.00016 0.00000 0.00012 0.00012 2.30648 R18 2.66357 0.00013 0.00000 0.00026 0.00026 2.66383 R19 2.30635 0.00018 0.00000 0.00013 0.00013 2.30648 R20 2.66365 0.00014 0.00000 0.00018 0.00018 2.66383 R21 2.12817 0.00000 0.00000 -0.00002 -0.00002 2.12815 R22 2.12412 0.00000 0.00000 -0.00004 -0.00004 2.12409 R23 2.87629 -0.00004 0.00000 0.00003 0.00003 2.87632 R24 2.12820 -0.00001 0.00000 -0.00006 -0.00006 2.12815 R25 2.12399 0.00003 0.00000 0.00009 0.00009 2.12409 A1 2.10320 -0.00001 0.00000 -0.00039 -0.00039 2.10281 A2 1.44603 0.00004 0.00000 0.00195 0.00195 1.44798 A3 2.08894 0.00002 0.00000 0.00014 0.00014 2.08908 A4 1.41745 0.00000 0.00000 -0.00044 -0.00044 1.41701 A5 2.02239 -0.00001 0.00000 -0.00030 -0.00031 2.02209 A6 2.20270 -0.00003 0.00000 -0.00040 -0.00040 2.20230 A7 2.10264 0.00000 0.00000 0.00018 0.00018 2.10282 A8 1.44939 0.00001 0.00000 -0.00137 -0.00137 1.44802 A9 2.08871 0.00002 0.00000 0.00035 0.00035 2.08906 A10 1.41608 0.00001 0.00000 0.00090 0.00090 1.41697 A11 2.02229 -0.00001 0.00000 -0.00021 -0.00021 2.02209 A12 2.20254 -0.00003 0.00000 -0.00019 -0.00019 2.20235 A13 2.06160 0.00000 0.00000 -0.00008 -0.00008 2.06152 A14 2.10765 0.00002 0.00000 0.00015 0.00015 2.10780 A15 2.10129 -0.00001 0.00000 -0.00001 -0.00001 2.10129 A16 2.06161 -0.00001 0.00000 -0.00009 -0.00009 2.06152 A17 2.10763 0.00002 0.00000 0.00017 0.00017 2.10780 A18 2.10142 -0.00002 0.00000 -0.00013 -0.00013 2.10128 A19 2.19872 -0.00002 0.00000 0.00005 0.00005 2.19877 A20 2.10104 0.00000 0.00000 0.00052 0.00052 2.10156 A21 1.86703 0.00003 0.00000 0.00023 0.00023 1.86726 A22 1.10931 -0.00004 0.00000 0.00037 0.00037 1.10968 A23 2.19862 -0.00004 0.00000 0.00016 0.00016 2.19878 A24 1.86739 0.00002 0.00000 -0.00013 -0.00013 1.86727 A25 2.10202 0.00001 0.00000 -0.00046 -0.00046 2.10156 A26 1.10969 -0.00005 0.00000 -0.00001 -0.00001 1.10968 A27 2.35362 -0.00002 0.00000 -0.00005 -0.00005 2.35357 A28 1.90339 -0.00003 0.00000 -0.00010 -0.00010 1.90329 A29 2.02617 0.00006 0.00000 0.00015 0.00015 2.02632 A30 2.35377 -0.00003 0.00000 -0.00020 -0.00020 2.35357 A31 1.90330 -0.00004 0.00000 0.00000 0.00000 1.90329 A32 2.02612 0.00006 0.00000 0.00020 0.00020 2.02632 A33 1.88352 0.00001 0.00000 -0.00001 -0.00001 1.88351 A34 1.87254 0.00004 0.00000 0.00048 0.00048 1.87302 A35 1.92382 0.00001 0.00000 0.00034 0.00034 1.92416 A36 1.98146 0.00000 0.00000 -0.00021 -0.00021 1.98125 A37 1.85481 0.00001 0.00000 0.00021 0.00021 1.85502 A38 1.90556 -0.00005 0.00000 -0.00043 -0.00043 1.90513 A39 1.92064 -0.00001 0.00000 -0.00034 -0.00034 1.92030 A40 1.98126 -0.00002 0.00000 -0.00001 -0.00001 1.98125 A41 1.87289 0.00001 0.00000 0.00010 0.00010 1.87299 A42 1.92442 -0.00001 0.00000 -0.00026 -0.00026 1.92416 A43 1.90511 -0.00001 0.00000 0.00002 0.00002 1.90513 A44 1.92015 0.00003 0.00000 0.00016 0.00016 1.92031 A45 1.85506 0.00000 0.00000 -0.00002 -0.00002 1.85504 D1 2.94784 0.00002 0.00000 0.00119 0.00119 2.94903 D2 -0.02501 0.00002 0.00000 0.00159 0.00159 -0.02342 D3 1.63238 -0.00001 0.00000 0.00035 0.00035 1.63273 D4 -1.34048 0.00000 0.00000 0.00075 0.00075 -1.33973 D5 -0.59923 0.00000 0.00000 -0.00044 -0.00044 -0.59967 D6 2.71110 0.00000 0.00000 -0.00004 -0.00004 2.71106 D7 -1.93104 -0.00002 0.00000 0.00158 0.00158 -1.92946 D8 2.21443 0.00001 0.00000 0.00239 0.00239 2.21682 D9 0.19458 0.00003 0.00000 0.00317 0.00317 0.19775 D10 -1.53381 0.00004 0.00000 0.00098 0.00098 -1.53284 D11 2.73691 -0.00001 0.00000 0.00029 0.00029 2.73720 D12 0.57313 0.00000 0.00000 0.00063 0.00063 0.57376 D13 1.22044 0.00002 0.00000 -0.00060 -0.00060 1.21984 D14 -0.79202 -0.00003 0.00000 -0.00129 -0.00129 -0.79331 D15 -2.95581 -0.00002 0.00000 -0.00095 -0.00095 -2.95675 D16 2.93641 -0.00001 0.00000 -0.00169 -0.00169 2.93472 D17 0.92395 -0.00006 0.00000 -0.00238 -0.00238 0.92157 D18 -1.23984 -0.00005 0.00000 -0.00203 -0.00203 -1.24188 D19 -2.94939 -0.00001 0.00000 0.00033 0.00033 -2.94906 D20 0.02271 0.00000 0.00000 0.00070 0.00070 0.02341 D21 -1.63325 0.00001 0.00000 0.00047 0.00047 -1.63278 D22 1.33885 0.00002 0.00000 0.00084 0.00084 1.33969 D23 0.60021 -0.00001 0.00000 -0.00052 -0.00052 0.59969 D24 -2.71088 -0.00001 0.00000 -0.00015 -0.00015 -2.71103 D25 1.92761 0.00003 0.00000 0.00180 0.00180 1.92940 D26 -2.21899 0.00002 0.00000 0.00213 0.00213 -2.21686 D27 -0.20030 0.00001 0.00000 0.00249 0.00249 -0.19781 D28 -0.57465 0.00001 0.00000 0.00071 0.00071 -0.57394 D29 1.53184 0.00000 0.00000 0.00080 0.00080 1.53264 D30 -2.73810 0.00000 0.00000 0.00071 0.00071 -2.73739 D31 2.95680 0.00001 0.00000 -0.00018 -0.00018 2.95662 D32 -1.21990 -0.00001 0.00000 -0.00008 -0.00008 -1.21998 D33 0.79335 -0.00001 0.00000 -0.00018 -0.00018 0.79317 D34 1.24289 0.00003 0.00000 -0.00113 -0.00113 1.24176 D35 -2.93381 0.00001 0.00000 -0.00104 -0.00104 -2.93484 D36 -0.92056 0.00001 0.00000 -0.00113 -0.00113 -0.92169 D37 -0.00031 0.00001 0.00000 0.00034 0.00034 0.00003 D38 2.97317 0.00001 0.00000 -0.00003 -0.00003 2.97314 D39 -2.97305 0.00000 0.00000 -0.00005 -0.00005 -2.97310 D40 0.00043 0.00000 0.00000 -0.00042 -0.00042 0.00001 D41 -1.94527 -0.00002 0.00000 0.00021 0.00021 -1.94506 D42 1.76293 -0.00006 0.00000 -0.00168 -0.00168 1.76125 D43 0.00251 -0.00001 0.00000 -0.00247 -0.00247 0.00004 D44 -2.63648 -0.00002 0.00000 -0.00145 -0.00145 -2.63793 D45 2.63871 0.00002 0.00000 -0.00070 -0.00070 2.63801 D46 -0.00029 0.00001 0.00000 0.00032 0.00032 0.00003 D47 -0.45779 0.00000 0.00000 0.00065 0.00065 -0.45714 D48 2.68034 0.00001 0.00000 0.00120 0.00120 2.68154 D49 -3.12794 -0.00002 0.00000 -0.00085 -0.00085 -3.12879 D50 0.01018 -0.00001 0.00000 -0.00029 -0.00029 0.00989 D51 1.94530 0.00000 0.00000 -0.00025 -0.00026 1.94504 D52 -1.75997 0.00001 0.00000 -0.00128 -0.00128 -1.76125 D53 3.12946 -0.00001 0.00000 -0.00074 -0.00074 3.12872 D54 -0.00969 -0.00001 0.00000 -0.00025 -0.00025 -0.00994 D55 0.45705 0.00000 0.00000 0.00001 0.00001 0.45706 D56 -2.68210 0.00000 0.00000 0.00049 0.00049 -2.68161 D57 -0.01625 0.00000 0.00000 0.00014 0.00014 -0.01611 D58 3.12261 0.00001 0.00000 0.00057 0.00057 3.12318 D59 0.01606 0.00000 0.00000 0.00007 0.00007 0.01613 D60 -3.12361 0.00001 0.00000 0.00045 0.00045 -3.12315 D61 0.00087 0.00000 0.00000 -0.00075 -0.00075 0.00012 D62 -2.08735 0.00000 0.00000 -0.00089 -0.00089 -2.08824 D63 2.16664 -0.00001 0.00000 -0.00098 -0.00098 2.16567 D64 2.08911 0.00001 0.00000 -0.00059 -0.00059 2.08852 D65 0.00088 0.00001 0.00000 -0.00072 -0.00072 0.00016 D66 -2.02831 0.00000 0.00000 -0.00081 -0.00081 -2.02912 D67 -2.16464 -0.00001 0.00000 -0.00078 -0.00078 -2.16542 D68 2.03032 -0.00001 0.00000 -0.00092 -0.00092 2.02941 D69 0.00113 -0.00002 0.00000 -0.00100 -0.00100 0.00013 Item Value Threshold Converged? Maximum Force 0.000181 0.000015 NO RMS Force 0.000034 0.000010 NO Maximum Displacement 0.005933 0.000060 NO RMS Displacement 0.001438 0.000040 NO Predicted change in Energy=-5.458093D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129050 5.761605 -2.134753 2 6 0 -4.428015 3.524955 -1.322607 3 6 0 -5.177272 4.542561 -1.911995 4 6 0 -4.508018 5.694936 -2.330413 5 1 0 -2.535442 6.561738 -2.606313 6 1 0 -4.874938 2.533410 -1.143585 7 1 0 -6.229321 4.379526 -2.186739 8 1 0 -5.026983 6.449822 -2.938439 9 6 0 -3.416424 3.050221 -3.183221 10 1 0 -4.357069 2.670929 -3.589484 11 6 0 -2.740802 4.213604 -3.605697 12 1 0 -3.066362 4.893505 -4.396565 13 6 0 -2.383442 2.109458 -2.670751 14 6 0 -1.291200 3.990215 -3.353784 15 8 0 -0.275618 4.642750 -3.534065 16 8 0 -2.401792 0.981662 -2.204437 17 8 0 -1.115376 2.715836 -2.777483 18 6 0 -2.522766 5.125853 -0.931578 19 1 0 -2.545155 5.887829 -0.102638 20 1 0 -1.438676 4.894940 -1.118247 21 6 0 -3.252119 3.870142 -0.475545 22 1 0 -3.628806 4.022439 0.574771 23 1 0 -2.536887 3.004167 -0.431439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710995 0.000000 3 C 2.393930 1.394376 0.000000 4 C 1.394374 2.393927 1.396761 0.000000 5 H 1.102249 3.801550 3.396824 2.172216 0.000000 6 H 3.801550 1.102248 2.172222 3.396828 4.882647 7 H 3.394779 2.172951 1.099487 2.171135 4.310781 8 H 2.172948 3.394779 2.171133 1.099488 2.516070 9 C 2.921211 2.170386 2.635087 2.985527 3.666020 10 H 3.629952 2.423454 2.643806 3.279125 4.407192 11 C 2.170419 2.921203 2.985502 2.635098 2.560210 12 H 2.423493 3.629910 3.279053 2.643794 2.503973 13 C 3.765820 2.828675 3.781691 4.181543 4.455339 14 C 2.828701 3.765867 4.181554 3.781703 2.952893 15 O 3.369271 4.835537 5.164045 4.524277 3.106452 16 O 4.835454 3.369206 4.524247 5.164011 5.596125 17 O 3.707384 3.707414 4.537069 4.537062 4.103273 18 C 1.489762 2.519078 2.889264 2.494358 2.206051 19 H 2.118103 3.258322 3.465769 2.975403 2.592804 20 H 2.154474 3.294658 3.838138 3.395615 2.489066 21 C 2.519077 1.489766 2.494344 2.889237 3.506919 22 H 3.258216 2.118082 2.975278 3.465596 4.214590 23 H 3.294753 2.154476 3.395635 3.838189 4.169698 6 7 8 9 10 6 H 0.000000 7 H 2.516082 0.000000 8 H 4.310790 2.509342 0.000000 9 C 2.560171 3.266866 3.769762 0.000000 10 H 2.503902 2.896951 3.892645 1.092577 0.000000 11 C 3.666004 3.769713 3.266884 1.410110 2.234374 12 H 4.407139 3.892533 2.896945 2.234377 2.693909 13 C 2.952884 4.492022 5.089079 1.488191 2.248227 14 C 4.455383 5.089066 4.492021 2.330076 3.345986 15 O 5.596201 6.109923 5.118179 3.538913 4.533144 16 O 3.106410 5.118180 6.109924 2.503285 2.931738 17 O 4.103317 5.410109 5.410105 2.360352 3.342146 18 C 3.506911 3.983840 3.471525 3.190105 4.056573 19 H 4.214687 4.493499 3.810128 4.277981 5.078344 20 H 4.169576 4.935343 4.313549 3.402734 4.423828 21 C 2.206054 3.471511 3.983809 2.833863 3.515060 22 H 2.592837 3.810004 4.493298 3.887522 4.438240 23 H 2.489026 4.313555 4.935399 2.889293 3.660240 11 12 13 14 15 11 C 0.000000 12 H 1.092578 0.000000 13 C 2.330077 3.346002 0.000000 14 C 1.488189 2.248227 2.279643 0.000000 15 O 2.503284 2.931730 3.406729 1.220537 0.000000 16 O 3.538914 4.533166 1.220537 3.406730 4.437578 17 O 2.360351 3.342158 1.409637 1.409638 2.233967 18 C 2.833840 3.515056 3.484648 2.945082 3.472176 19 H 3.887509 4.438259 4.571372 3.967782 4.298339 20 H 2.889145 3.660155 3.325922 2.416175 2.693043 21 C 3.190182 4.056621 2.945087 3.484807 4.337168 22 H 4.278014 5.078315 3.967851 4.571540 5.339587 23 H 3.402974 4.424044 2.416312 3.326278 4.174276 16 17 18 19 20 16 O 0.000000 17 O 2.233967 0.000000 18 C 4.336949 3.346086 0.000000 19 H 5.339343 4.388690 1.126166 0.000000 20 H 4.173865 2.757912 1.124018 1.800441 0.000000 21 C 3.472095 3.346194 1.522081 2.170234 2.179874 22 H 4.298359 4.388866 2.170238 2.261163 2.902453 23 H 2.693010 2.758215 2.179883 2.902358 2.291897 21 22 23 21 C 0.000000 22 H 1.126167 0.000000 23 H 1.124018 1.800451 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370578 1.355538 0.134327 2 6 0 -1.370692 -1.355457 0.134162 3 6 0 -2.306650 -0.698252 -0.663554 4 6 0 -2.306600 0.698509 -0.663454 5 1 0 -1.211697 2.441364 0.030928 6 1 0 -1.211897 -2.441283 0.030643 7 1 0 -2.915075 -1.254471 -1.391092 8 1 0 -2.914996 1.254871 -1.390908 9 6 0 0.292058 -0.705026 -1.099847 10 1 0 -0.066147 -1.346890 -1.908193 11 6 0 0.292110 0.705084 -1.099811 12 1 0 -0.066083 1.347019 -1.908108 13 6 0 1.425033 -1.139856 -0.238451 14 6 0 1.425142 1.139787 -0.238430 15 8 0 1.886041 2.218729 0.097976 16 8 0 1.885807 -2.218850 0.097959 17 8 0 2.077249 -0.000071 0.273977 18 6 0 -0.965765 0.760986 1.438944 19 1 0 -1.692639 1.130564 2.215678 20 1 0 0.045074 1.145775 1.744820 21 6 0 -0.965916 -0.761095 1.438881 22 1 0 -1.692984 -1.130598 2.215469 23 1 0 0.044803 -1.146122 1.744852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200760 0.8808613 0.6754159 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5600825946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000332 -0.000086 0.000113 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198508704E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000958 0.000001196 0.000000233 2 6 -0.000000380 0.000000406 0.000002235 3 6 0.000000238 -0.000000808 0.000000897 4 6 0.000000594 -0.000000001 -0.000001253 5 1 0.000000192 -0.000000108 -0.000000239 6 1 -0.000000195 -0.000000219 -0.000000253 7 1 0.000000061 -0.000000238 0.000000061 8 1 0.000000466 0.000000060 0.000000171 9 6 0.000001624 0.000001149 -0.000000200 10 1 -0.000001149 -0.000000627 0.000000129 11 6 -0.000000303 -0.000001595 -0.000000977 12 1 0.000000270 0.000000488 0.000000707 13 6 0.000002715 -0.000001040 0.000001036 14 6 0.000003295 -0.000000430 0.000000713 15 8 -0.000004686 -0.000004134 0.000001438 16 8 0.000001374 0.000005030 -0.000002398 17 8 -0.000003388 0.000001309 -0.000000575 18 6 0.000000064 -0.000001535 0.000001456 19 1 -0.000000576 0.000001134 -0.000001174 20 1 0.000000204 0.000000725 -0.000000009 21 6 -0.000001963 -0.000000428 -0.000001768 22 1 0.000000534 -0.000000795 0.000000508 23 1 0.000000050 0.000000461 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005030 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006322 RMS 0.000001047 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 9 10 12 13 14 15 16 18 19 21 22 26 27 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 48 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 --- -0.16685 0.00169 0.00599 0.00990 0.01054 Eigenvalues --- 0.01078 0.01227 0.01334 0.01652 0.01795 Eigenvalues --- 0.01981 0.02451 0.02893 0.02916 0.03437 Eigenvalues --- 0.03952 0.04061 0.04474 0.04490 0.04794 Eigenvalues --- 0.05177 0.05924 0.06581 0.07177 0.07852 Eigenvalues --- 0.08149 0.08489 0.09033 0.09162 0.09382 Eigenvalues --- 0.09701 0.10088 0.11672 0.12235 0.15247 Eigenvalues --- 0.16597 0.18229 0.21490 0.21644 0.27276 Eigenvalues --- 0.30174 0.33290 0.34548 0.35252 0.35638 Eigenvalues --- 0.36092 0.36292 0.37090 0.37758 0.38687 Eigenvalues --- 0.38804 0.39755 0.39999 0.41476 0.42979 Eigenvalues --- 0.45341 0.46831 0.51748 0.54459 0.58964 Eigenvalues --- 0.68250 0.98611 1.01774 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R13 1 0.35054 0.32180 0.28137 0.27696 -0.23563 D41 R5 D44 D51 D45 1 0.20903 -0.20484 -0.19973 -0.19264 0.18981 RFO step: Lambda0=1.072307521D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R3 4.57974 0.00000 0.00000 -0.00006 -0.00006 4.57968 R4 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R5 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.57966 0.00000 0.00000 0.00006 0.00006 4.57972 R8 2.81525 0.00000 0.00000 -0.00001 -0.00001 2.81524 R9 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R10 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R13 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R14 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R15 2.06467 0.00000 0.00000 0.00000 0.00000 2.06468 R16 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R17 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30647 R18 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66381 R19 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30647 R20 2.66383 0.00000 0.00000 -0.00002 -0.00002 2.66381 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R23 2.87632 0.00000 0.00000 0.00000 0.00000 2.87631 R24 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R25 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A1 2.10281 0.00000 0.00000 0.00001 0.00001 2.10282 A2 1.44798 0.00000 0.00000 0.00004 0.00004 1.44803 A3 2.08908 0.00000 0.00000 -0.00003 -0.00003 2.08906 A4 1.41701 0.00000 0.00000 -0.00004 -0.00004 1.41697 A5 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A6 2.20230 0.00000 0.00000 0.00003 0.00003 2.20233 A7 2.10282 0.00000 0.00000 0.00000 0.00000 2.10281 A8 1.44802 0.00000 0.00000 -0.00004 -0.00004 1.44798 A9 2.08906 0.00000 0.00000 0.00002 0.00002 2.08908 A10 1.41697 0.00000 0.00000 0.00002 0.00002 1.41700 A11 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A12 2.20235 0.00000 0.00000 -0.00003 -0.00003 2.20232 A13 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A14 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10779 A15 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A18 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A19 2.19877 0.00000 0.00000 0.00001 0.00001 2.19878 A20 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A21 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A22 1.10968 0.00000 0.00000 -0.00001 -0.00001 1.10967 A23 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A24 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A25 2.10156 0.00000 0.00000 -0.00001 -0.00001 2.10155 A26 1.10968 0.00000 0.00000 -0.00001 -0.00001 1.10967 A27 2.35357 0.00000 0.00000 0.00001 0.00001 2.35358 A28 1.90329 0.00000 0.00000 0.00000 0.00000 1.90330 A29 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A30 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A31 1.90329 0.00000 0.00000 0.00000 0.00000 1.90330 A32 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A33 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A34 1.87302 0.00000 0.00000 -0.00003 -0.00003 1.87298 A35 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A36 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A37 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A38 1.90513 0.00000 0.00000 0.00001 0.00001 1.90514 A39 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A40 1.98125 0.00000 0.00000 0.00000 0.00000 1.98126 A41 1.87299 0.00000 0.00000 0.00002 0.00002 1.87300 A42 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A43 1.90513 0.00000 0.00000 0.00001 0.00001 1.90514 A44 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92030 A45 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 D1 2.94903 0.00000 0.00000 0.00002 0.00002 2.94905 D2 -0.02342 0.00000 0.00000 -0.00001 -0.00001 -0.02343 D3 1.63273 0.00000 0.00000 0.00004 0.00004 1.63276 D4 -1.33973 0.00000 0.00000 0.00001 0.00001 -1.33971 D5 -0.59967 0.00000 0.00000 -0.00002 -0.00002 -0.59969 D6 2.71106 0.00000 0.00000 -0.00005 -0.00005 2.71102 D7 -1.92946 0.00000 0.00000 0.00007 0.00007 -1.92939 D8 2.21682 0.00000 0.00000 0.00006 0.00006 2.21688 D9 0.19775 0.00000 0.00000 0.00008 0.00008 0.19782 D10 -1.53284 0.00000 0.00000 0.00015 0.00015 -1.53269 D11 2.73720 0.00000 0.00000 0.00015 0.00015 2.73736 D12 0.57376 0.00000 0.00000 0.00014 0.00014 0.57390 D13 1.21984 0.00000 0.00000 0.00011 0.00011 1.21995 D14 -0.79331 0.00000 0.00000 0.00012 0.00012 -0.79319 D15 -2.95675 0.00000 0.00000 0.00010 0.00010 -2.95665 D16 2.93472 0.00000 0.00000 0.00008 0.00008 2.93480 D17 0.92157 0.00000 0.00000 0.00009 0.00009 0.92165 D18 -1.24188 0.00000 0.00000 0.00008 0.00008 -1.24180 D19 -2.94906 0.00000 0.00000 0.00003 0.00003 -2.94903 D20 0.02341 0.00000 0.00000 0.00001 0.00001 0.02342 D21 -1.63278 0.00000 0.00000 0.00003 0.00003 -1.63275 D22 1.33969 0.00000 0.00000 0.00002 0.00002 1.33971 D23 0.59969 0.00000 0.00000 -0.00003 -0.00003 0.59966 D24 -2.71103 0.00000 0.00000 -0.00004 -0.00004 -2.71107 D25 1.92940 0.00000 0.00000 0.00004 0.00004 1.92945 D26 -2.21686 0.00000 0.00000 0.00005 0.00005 -2.21682 D27 -0.19781 0.00000 0.00000 0.00006 0.00006 -0.19775 D28 -0.57394 0.00000 0.00000 0.00014 0.00014 -0.57379 D29 1.53264 0.00000 0.00000 0.00017 0.00017 1.53281 D30 -2.73739 0.00000 0.00000 0.00016 0.00016 -2.73723 D31 2.95662 0.00000 0.00000 0.00009 0.00009 2.95672 D32 -1.21998 0.00000 0.00000 0.00012 0.00012 -1.21987 D33 0.79317 0.00000 0.00000 0.00011 0.00011 0.79328 D34 1.24176 0.00000 0.00000 0.00008 0.00008 1.24184 D35 -2.93484 0.00000 0.00000 0.00010 0.00010 -2.93474 D36 -0.92169 0.00000 0.00000 0.00009 0.00009 -0.92160 D37 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D38 2.97314 0.00000 0.00000 -0.00001 -0.00001 2.97313 D39 -2.97310 0.00000 0.00000 -0.00001 -0.00001 -2.97311 D40 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D41 -1.94506 0.00000 0.00000 0.00001 0.00001 -1.94506 D42 1.76125 0.00000 0.00000 -0.00001 -0.00001 1.76124 D43 0.00004 0.00000 0.00000 -0.00009 -0.00009 -0.00005 D44 -2.63793 0.00000 0.00000 -0.00007 -0.00007 -2.63800 D45 2.63801 0.00000 0.00000 -0.00007 -0.00007 2.63794 D46 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D47 -0.45714 0.00000 0.00000 0.00006 0.00006 -0.45708 D48 2.68154 0.00000 0.00000 0.00006 0.00006 2.68160 D49 -3.12879 0.00000 0.00000 0.00004 0.00004 -3.12875 D50 0.00989 0.00000 0.00000 0.00004 0.00004 0.00993 D51 1.94504 0.00000 0.00000 0.00002 0.00002 1.94507 D52 -1.76125 0.00000 0.00000 0.00000 0.00000 -1.76126 D53 3.12872 0.00000 0.00000 0.00005 0.00005 3.12877 D54 -0.00994 0.00000 0.00000 0.00004 0.00004 -0.00990 D55 0.45706 0.00000 0.00000 0.00007 0.00007 0.45713 D56 -2.68161 0.00000 0.00000 0.00006 0.00006 -2.68155 D57 -0.01611 0.00000 0.00000 -0.00001 -0.00001 -0.01612 D58 3.12318 0.00000 0.00000 -0.00001 -0.00001 3.12317 D59 0.01613 0.00000 0.00000 -0.00002 -0.00002 0.01611 D60 -3.12315 0.00000 0.00000 -0.00002 -0.00002 -3.12318 D61 0.00012 0.00000 0.00000 -0.00019 -0.00019 -0.00007 D62 -2.08824 0.00000 0.00000 -0.00022 -0.00022 -2.08846 D63 2.16567 0.00000 0.00000 -0.00020 -0.00020 2.16546 D64 2.08852 0.00000 0.00000 -0.00022 -0.00022 2.08829 D65 0.00016 0.00000 0.00000 -0.00025 -0.00025 -0.00010 D66 -2.02912 0.00000 0.00000 -0.00023 -0.00023 -2.02936 D67 -2.16542 0.00000 0.00000 -0.00020 -0.00020 -2.16561 D68 2.02941 0.00000 0.00000 -0.00023 -0.00023 2.02918 D69 0.00013 0.00000 0.00000 -0.00021 -0.00021 -0.00008 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000369 0.000060 NO RMS Displacement 0.000092 0.000040 NO Predicted change in Energy=-8.228534D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129055 5.761607 -2.134795 2 6 0 -4.427996 3.524967 -1.322576 3 6 0 -5.177266 4.542560 -1.911965 4 6 0 -4.508026 5.694922 -2.330439 5 1 0 -2.535452 6.561731 -2.606378 6 1 0 -4.874913 2.533421 -1.143536 7 1 0 -6.229321 4.379511 -2.186680 8 1 0 -5.027003 6.449793 -2.938472 9 6 0 -3.416455 3.050230 -3.183240 10 1 0 -4.357120 2.670984 -3.589503 11 6 0 -2.740785 4.213601 -3.605677 12 1 0 -3.066279 4.893506 -4.396570 13 6 0 -2.383510 2.109418 -2.670791 14 6 0 -1.291200 3.990169 -3.353694 15 8 0 -0.275595 4.642687 -3.533879 16 8 0 -2.401890 0.981599 -2.204543 17 8 0 -1.115431 2.715767 -2.777446 18 6 0 -2.522792 5.125923 -0.931572 19 1 0 -2.545343 5.887924 -0.102658 20 1 0 -1.438662 4.895135 -1.118157 21 6 0 -3.252046 3.870139 -0.475587 22 1 0 -3.628629 4.022308 0.574785 23 1 0 -2.536762 3.004199 -0.431632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710998 0.000000 3 C 2.393930 1.394375 0.000000 4 C 1.394377 2.393930 1.396761 0.000000 5 H 1.102249 3.801553 3.396828 2.172222 0.000000 6 H 3.801552 1.102249 2.172220 3.396827 4.882649 7 H 3.394780 2.172946 1.099487 2.171135 4.310789 8 H 2.172949 3.394782 2.171137 1.099487 2.516077 9 C 2.921199 2.170406 2.635079 2.985497 3.666002 10 H 3.629913 2.423483 2.643780 3.279057 4.407144 11 C 2.170385 2.921207 2.985517 2.635087 2.560170 12 H 2.423462 3.629961 3.279130 2.643823 2.503905 13 C 3.765849 2.828672 3.781676 4.181537 4.455370 14 C 2.828678 3.765812 4.181534 3.781693 2.952892 15 O 3.369221 4.835451 5.164011 4.524261 3.106435 16 O 4.835506 3.369227 4.524242 5.164018 5.596176 17 O 3.707401 3.707362 4.537040 4.537057 4.103311 18 C 1.489763 2.519077 2.889242 2.494343 2.206055 19 H 2.118079 3.258243 3.465634 2.975296 2.592823 20 H 2.154473 3.294733 3.838177 3.395628 2.489034 21 C 2.519077 1.489762 2.494354 2.889255 3.506913 22 H 3.258306 2.118091 2.975376 3.465733 4.214677 23 H 3.294674 2.154471 3.395616 3.838144 4.169599 6 7 8 9 10 6 H 0.000000 7 H 2.516072 0.000000 8 H 4.310788 2.509348 0.000000 9 C 2.560192 3.266854 3.769722 0.000000 10 H 2.503955 2.896915 3.892555 1.092578 0.000000 11 C 3.666012 3.769743 3.266881 1.410111 2.234382 12 H 4.407197 3.892640 2.896984 2.234381 2.693925 13 C 2.952859 4.491988 5.089064 1.488190 2.248227 14 C 4.455323 5.089062 4.492036 2.330075 3.346000 15 O 5.596112 6.109915 5.118204 3.538908 4.533161 16 O 3.106402 5.118140 6.109912 2.503284 2.931734 17 O 4.103244 5.410076 5.410109 2.360349 3.342153 18 C 3.506917 3.983816 3.471506 3.190164 4.056610 19 H 4.214619 4.493345 3.810010 4.278005 5.078319 20 H 4.169672 4.935385 4.313549 3.402927 4.424002 21 C 2.206053 3.471522 3.983828 2.833843 3.515058 22 H 2.592804 3.810102 4.493452 3.887506 4.438251 23 H 2.489054 4.313545 4.935350 2.889175 3.660176 11 12 13 14 15 11 C 0.000000 12 H 1.092579 0.000000 13 C 2.330074 3.345988 0.000000 14 C 1.488192 2.248225 2.279632 0.000000 15 O 2.503284 2.931734 3.406711 1.220533 0.000000 16 O 3.538908 4.533147 1.220533 3.406710 4.437548 17 O 2.360350 3.342143 1.409630 1.409630 2.233951 18 C 2.833847 3.515055 3.484765 2.945069 3.472090 19 H 3.887505 4.438235 4.571499 3.967819 4.298331 20 H 2.889251 3.660210 3.326204 2.416264 2.692984 21 C 3.190112 4.056587 2.945067 3.484655 4.336962 22 H 4.277981 5.078346 3.967774 4.571384 5.339365 23 H 3.402770 4.423868 2.416186 3.325960 4.173902 16 17 18 19 20 16 O 0.000000 17 O 2.233950 0.000000 18 C 4.337107 3.346157 0.000000 19 H 5.339525 4.388817 1.126167 0.000000 20 H 4.174184 2.758145 1.124018 1.800448 0.000000 21 C 3.472135 3.346080 1.522080 2.170244 2.179880 22 H 4.298309 4.388697 2.170242 2.261185 2.902385 23 H 2.693012 2.757937 2.179874 2.902442 2.291895 21 22 23 21 C 0.000000 22 H 1.126166 0.000000 23 H 1.124019 1.800443 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370670 1.355476 0.134186 2 6 0 -1.370586 -1.355522 0.134311 3 6 0 -2.306602 -0.698470 -0.663461 4 6 0 -2.306645 0.698291 -0.663528 5 1 0 -1.211864 2.441302 0.030676 6 1 0 -1.211709 -2.441347 0.030894 7 1 0 -2.914994 -1.254816 -1.390929 8 1 0 -2.915084 1.254533 -1.391036 9 6 0 0.292088 -0.705071 -1.099825 10 1 0 -0.066112 -1.346998 -1.908126 11 6 0 0.292060 0.705040 -1.099845 12 1 0 -0.066130 1.346927 -1.908183 13 6 0 1.425109 -1.139798 -0.238439 14 6 0 1.425051 1.139834 -0.238451 15 8 0 1.885861 2.218806 0.097962 16 8 0 1.885980 -2.218742 0.097980 17 8 0 2.077238 0.000037 0.273968 18 6 0 -0.965875 0.761089 1.438885 19 1 0 -1.692901 1.130623 2.215499 20 1 0 0.044868 1.146077 1.744826 21 6 0 -0.965776 -0.760991 1.438938 22 1 0 -1.692681 -1.130563 2.215647 23 1 0 0.045045 -1.145817 1.744826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200830 0.8808668 0.6754209 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5609363966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000002 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198511317E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000187 -0.000000256 -0.000000518 2 6 -0.000000040 -0.000001030 -0.000001567 3 6 0.000000279 0.000000377 -0.000000308 4 6 -0.000000606 0.000000335 0.000000376 5 1 -0.000000134 0.000000166 0.000000149 6 1 -0.000000129 0.000000146 0.000000137 7 1 -0.000000122 0.000000240 0.000000419 8 1 -0.000000007 -0.000000331 -0.000000562 9 6 0.000000435 0.000000171 -0.000000207 10 1 0.000000120 0.000000161 0.000000012 11 6 -0.000000672 0.000000217 -0.000000591 12 1 -0.000000214 -0.000000113 0.000000888 13 6 -0.000002334 0.000000806 -0.000000652 14 6 -0.000002891 0.000000358 -0.000000789 15 8 0.000003951 0.000003185 -0.000001331 16 8 -0.000001073 -0.000004580 0.000001400 17 8 0.000002936 -0.000000562 0.000000956 18 6 0.000000001 0.000001448 -0.000000286 19 1 0.000000466 -0.000000702 0.000000710 20 1 -0.000000150 -0.000000495 0.000000098 21 6 0.000000635 0.000000234 0.000001272 22 1 -0.000000190 0.000000387 -0.000000234 23 1 -0.000000072 -0.000000163 0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004580 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005187 RMS 0.000000871 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 9 10 12 13 14 15 16 18 19 21 22 26 27 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 48 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 --- -0.16710 0.00224 0.00601 0.01003 0.01030 Eigenvalues --- 0.01057 0.01245 0.01332 0.01638 0.01793 Eigenvalues --- 0.01971 0.02427 0.02898 0.02923 0.03438 Eigenvalues --- 0.03954 0.04060 0.04458 0.04476 0.04799 Eigenvalues --- 0.05178 0.05905 0.06544 0.07235 0.07847 Eigenvalues --- 0.08165 0.08472 0.09032 0.09170 0.09384 Eigenvalues --- 0.09695 0.10087 0.11669 0.12208 0.15259 Eigenvalues --- 0.16597 0.18233 0.21473 0.21649 0.27293 Eigenvalues --- 0.30200 0.33291 0.34548 0.35254 0.35649 Eigenvalues --- 0.36158 0.36299 0.37167 0.37761 0.38693 Eigenvalues --- 0.38838 0.39746 0.39967 0.41473 0.42984 Eigenvalues --- 0.45340 0.46841 0.51743 0.54504 0.59031 Eigenvalues --- 0.68276 0.98633 1.02037 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R13 1 0.35364 0.32077 0.28041 0.27795 -0.23578 D41 R5 D44 D51 D45 1 0.20837 -0.20379 -0.19887 -0.19294 0.19006 RFO step: Lambda0=1.322233989D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R3 4.57968 0.00000 0.00000 0.00001 0.00001 4.57969 R4 2.81524 0.00000 0.00000 0.00000 0.00000 2.81525 R5 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.57972 0.00000 0.00000 -0.00004 -0.00004 4.57968 R8 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R9 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R10 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R13 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R14 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R15 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R16 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R17 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R18 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R19 2.30647 0.00001 0.00000 0.00000 0.00000 2.30648 R20 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R23 2.87631 0.00000 0.00000 0.00000 0.00000 2.87632 R24 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R25 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A1 2.10282 0.00000 0.00000 0.00000 0.00000 2.10281 A2 1.44803 0.00000 0.00000 -0.00003 -0.00003 1.44800 A3 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A4 1.41697 0.00000 0.00000 0.00002 0.00002 1.41699 A5 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A6 2.20233 0.00000 0.00000 0.00000 0.00000 2.20233 A7 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A8 1.44798 0.00000 0.00000 0.00002 0.00002 1.44800 A9 2.08908 0.00000 0.00000 -0.00001 -0.00001 2.08907 A10 1.41700 0.00000 0.00000 -0.00001 -0.00001 1.41699 A11 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A12 2.20232 0.00000 0.00000 0.00001 0.00001 2.20233 A13 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A14 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A15 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A18 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A19 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A20 2.10156 0.00000 0.00000 0.00000 0.00000 2.10155 A21 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A22 1.10967 0.00000 0.00000 0.00001 0.00001 1.10968 A23 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A24 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A25 2.10155 0.00000 0.00000 0.00001 0.00001 2.10155 A26 1.10967 0.00000 0.00000 0.00001 0.00001 1.10968 A27 2.35358 0.00000 0.00000 0.00000 0.00000 2.35357 A28 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A29 2.02631 0.00000 0.00000 0.00001 0.00001 2.02631 A30 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A31 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A32 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A33 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A34 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A35 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A36 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A37 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A38 1.90514 0.00000 0.00000 -0.00001 -0.00001 1.90514 A39 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A40 1.98126 0.00000 0.00000 0.00000 0.00000 1.98125 A41 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A42 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A43 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A44 1.92030 0.00000 0.00000 0.00000 0.00000 1.92031 A45 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 D1 2.94905 0.00000 0.00000 0.00000 0.00000 2.94904 D2 -0.02343 0.00000 0.00000 0.00001 0.00001 -0.02342 D3 1.63276 0.00000 0.00000 -0.00001 -0.00001 1.63276 D4 -1.33971 0.00000 0.00000 0.00001 0.00001 -1.33971 D5 -0.59969 0.00000 0.00000 0.00001 0.00001 -0.59968 D6 2.71102 0.00000 0.00000 0.00003 0.00003 2.71105 D7 -1.92939 0.00000 0.00000 -0.00003 -0.00003 -1.92943 D8 2.21688 0.00000 0.00000 -0.00003 -0.00003 2.21684 D9 0.19782 0.00000 0.00000 -0.00005 -0.00005 0.19778 D10 -1.53269 0.00000 0.00000 -0.00006 -0.00006 -1.53274 D11 2.73736 0.00000 0.00000 -0.00006 -0.00006 2.73730 D12 0.57390 0.00000 0.00000 -0.00005 -0.00005 0.57385 D13 1.21995 0.00000 0.00000 -0.00004 -0.00004 1.21991 D14 -0.79319 0.00000 0.00000 -0.00004 -0.00004 -0.79324 D15 -2.95665 0.00000 0.00000 -0.00004 -0.00004 -2.95668 D16 2.93480 0.00000 0.00000 -0.00002 -0.00002 2.93478 D17 0.92165 0.00000 0.00000 -0.00002 -0.00002 0.92163 D18 -1.24180 0.00000 0.00000 -0.00001 -0.00001 -1.24181 D19 -2.94903 0.00000 0.00000 -0.00001 -0.00001 -2.94904 D20 0.02342 0.00000 0.00000 0.00000 0.00000 0.02342 D21 -1.63275 0.00000 0.00000 -0.00001 -0.00001 -1.63275 D22 1.33971 0.00000 0.00000 0.00000 0.00000 1.33971 D23 0.59966 0.00000 0.00000 0.00002 0.00002 0.59968 D24 -2.71107 0.00000 0.00000 0.00003 0.00003 -2.71104 D25 1.92945 0.00000 0.00000 -0.00002 -0.00002 1.92943 D26 -2.21682 0.00000 0.00000 -0.00003 -0.00003 -2.21684 D27 -0.19775 0.00000 0.00000 -0.00003 -0.00003 -0.19778 D28 -0.57379 0.00000 0.00000 -0.00006 -0.00006 -0.57385 D29 1.53281 0.00000 0.00000 -0.00006 -0.00006 1.53275 D30 -2.73723 0.00000 0.00000 -0.00006 -0.00006 -2.73729 D31 2.95672 0.00000 0.00000 -0.00003 -0.00003 2.95669 D32 -1.21987 0.00000 0.00000 -0.00003 -0.00003 -1.21990 D33 0.79328 0.00000 0.00000 -0.00003 -0.00003 0.79324 D34 1.24184 0.00000 0.00000 -0.00002 -0.00002 1.24182 D35 -2.93474 0.00000 0.00000 -0.00003 -0.00003 -2.93477 D36 -0.92160 0.00000 0.00000 -0.00003 -0.00003 -0.92163 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.97313 0.00000 0.00000 -0.00001 -0.00001 2.97312 D39 -2.97311 0.00000 0.00000 -0.00001 -0.00001 -2.97312 D40 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D41 -1.94506 0.00000 0.00000 0.00000 0.00000 -1.94506 D42 1.76124 0.00000 0.00000 0.00001 0.00001 1.76125 D43 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D44 -2.63800 0.00000 0.00000 0.00003 0.00003 -2.63797 D45 2.63794 0.00000 0.00000 0.00004 0.00004 2.63797 D46 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D47 -0.45708 0.00000 0.00000 -0.00001 -0.00001 -0.45709 D48 2.68160 0.00000 0.00000 -0.00002 -0.00002 2.68159 D49 -3.12875 0.00000 0.00000 0.00000 0.00000 -3.12875 D50 0.00993 0.00000 0.00000 -0.00001 -0.00001 0.00992 D51 1.94507 0.00000 0.00000 -0.00001 -0.00001 1.94505 D52 -1.76126 0.00000 0.00000 0.00001 0.00001 -1.76125 D53 3.12877 0.00000 0.00000 -0.00002 -0.00002 3.12875 D54 -0.00990 0.00000 0.00000 -0.00002 -0.00002 -0.00992 D55 0.45713 0.00000 0.00000 -0.00004 -0.00004 0.45709 D56 -2.68155 0.00000 0.00000 -0.00004 -0.00004 -2.68159 D57 -0.01612 0.00000 0.00000 0.00000 0.00000 -0.01613 D58 3.12317 0.00000 0.00000 -0.00001 -0.00001 3.12316 D59 0.01611 0.00000 0.00000 0.00002 0.00002 0.01613 D60 -3.12318 0.00000 0.00000 0.00002 0.00002 -3.12316 D61 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D62 -2.08846 0.00000 0.00000 0.00008 0.00008 -2.08839 D63 2.16546 0.00000 0.00000 0.00007 0.00007 2.16553 D64 2.08829 0.00000 0.00000 0.00008 0.00008 2.08838 D65 -0.00010 0.00000 0.00000 0.00009 0.00009 0.00000 D66 -2.02936 0.00000 0.00000 0.00009 0.00009 -2.02927 D67 -2.16561 0.00000 0.00000 0.00007 0.00007 -2.16554 D68 2.02918 0.00000 0.00000 0.00008 0.00008 2.02926 D69 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000169 0.000060 NO RMS Displacement 0.000038 0.000040 YES Predicted change in Energy=-2.624419D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129048 5.761605 -2.134778 2 6 0 -4.428006 3.524963 -1.322589 3 6 0 -5.177267 4.542565 -1.911978 4 6 0 -4.508018 5.694927 -2.330435 5 1 0 -2.535439 6.561729 -2.606351 6 1 0 -4.874932 2.533421 -1.143555 7 1 0 -6.229323 4.379528 -2.186695 8 1 0 -5.026984 6.449799 -2.938477 9 6 0 -3.416441 3.050224 -3.183228 10 1 0 -4.357099 2.670956 -3.589486 11 6 0 -2.740795 4.213600 -3.605684 12 1 0 -3.066324 4.893507 -4.396560 13 6 0 -2.383476 2.109433 -2.670776 14 6 0 -1.291202 3.990190 -3.353736 15 8 0 -0.275608 4.642717 -3.533968 16 8 0 -2.401840 0.981618 -2.204511 17 8 0 -1.115405 2.715800 -2.777461 18 6 0 -2.522785 5.125896 -0.931568 19 1 0 -2.545277 5.887886 -0.102644 20 1 0 -1.438669 4.895059 -1.118181 21 6 0 -3.252079 3.870139 -0.475569 22 1 0 -3.628701 4.022353 0.574782 23 1 0 -2.536814 3.004185 -0.431557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710998 0.000000 3 C 2.393930 1.394377 0.000000 4 C 1.394376 2.393930 1.396761 0.000000 5 H 1.102249 3.801553 3.396828 2.172221 0.000000 6 H 3.801554 1.102249 2.172220 3.396827 4.882650 7 H 3.394781 2.172949 1.099487 2.171135 4.310788 8 H 2.172948 3.394781 2.171136 1.099487 2.516075 9 C 2.921203 2.170396 2.635084 2.985507 3.666009 10 H 3.629931 2.423464 2.643791 3.279084 4.407166 11 C 2.170397 2.921203 2.985508 2.635084 2.560185 12 H 2.423466 3.629930 3.279084 2.643791 2.503927 13 C 3.765838 2.828681 3.781690 4.181541 4.455355 14 C 2.828683 3.765837 4.181541 3.781690 2.952883 15 O 3.369238 4.835492 5.164024 4.524260 3.106431 16 O 4.835491 3.369234 4.524259 5.164023 5.596156 17 O 3.707388 3.707387 4.537054 4.537053 4.103284 18 C 1.489764 2.519077 2.889248 2.494349 2.206054 19 H 2.118090 3.258273 3.465682 2.975338 2.592819 20 H 2.154473 3.294705 3.838161 3.395622 2.489045 21 C 2.519078 1.489763 2.494349 2.889250 3.506916 22 H 3.258277 2.118090 2.975341 3.465687 4.214649 23 H 3.294703 2.154473 3.395622 3.838160 4.169634 6 7 8 9 10 6 H 0.000000 7 H 2.516074 0.000000 8 H 4.310788 2.509347 0.000000 9 C 2.560185 3.266869 3.769730 0.000000 10 H 2.503927 2.896941 3.892585 1.092578 0.000000 11 C 3.666010 3.769734 3.266865 1.410111 2.234379 12 H 4.407167 3.892588 2.896936 2.234379 2.693919 13 C 2.952884 4.492016 5.089065 1.488191 2.248226 14 C 4.455356 5.089068 4.492013 2.330075 3.345995 15 O 5.596158 6.109921 5.118176 3.538910 4.533155 16 O 3.106430 5.118177 6.109918 2.503284 2.931733 17 O 4.103286 5.410097 5.410095 2.360351 3.342151 18 C 3.506916 3.983822 3.471515 3.190142 4.056595 19 H 4.214645 4.493397 3.810061 4.277996 5.078327 20 H 4.169638 4.935369 4.313548 3.402854 4.423937 21 C 2.206054 3.471515 3.983824 2.833848 3.515052 22 H 2.592816 3.810061 4.493404 3.887510 4.438240 23 H 2.489047 4.313549 4.935367 2.889214 3.660190 11 12 13 14 15 11 C 0.000000 12 H 1.092578 0.000000 13 C 2.330075 3.345995 0.000000 14 C 1.488190 2.248226 2.279637 0.000000 15 O 2.503284 2.931733 3.406720 1.220535 0.000000 16 O 3.538910 4.533155 1.220535 3.406720 4.437563 17 O 2.360350 3.342151 1.409634 1.409634 2.233959 18 C 2.833850 3.515055 3.484724 2.945084 3.472139 19 H 3.887512 4.438242 4.571454 3.967814 4.298352 20 H 2.889220 3.660196 3.326098 2.416245 2.693031 21 C 3.190141 4.056595 2.945080 3.484723 4.337057 22 H 4.277997 5.078329 3.967808 4.571454 5.339468 23 H 3.402848 4.423931 2.416236 3.326091 4.174062 16 17 18 19 20 16 O 0.000000 17 O 2.233959 0.000000 18 C 4.337055 3.346132 0.000000 19 H 5.339465 4.388771 1.126167 0.000000 20 H 4.174066 2.758057 1.124018 1.800445 0.000000 21 C 3.472133 3.346129 1.522081 2.170241 2.179877 22 H 4.298341 4.388766 2.170242 2.261179 2.902409 23 H 2.693021 2.758049 2.179877 2.902411 2.291894 21 22 23 21 C 0.000000 22 H 1.126166 0.000000 23 H 1.124018 1.800445 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370631 1.355500 0.134247 2 6 0 -1.370631 -1.355498 0.134244 3 6 0 -2.306622 -0.698378 -0.663504 4 6 0 -2.306621 0.698382 -0.663503 5 1 0 -1.211790 2.441326 0.030787 6 1 0 -1.211794 -2.441325 0.030782 7 1 0 -2.915035 -1.254670 -1.390996 8 1 0 -2.915030 1.254676 -1.390997 9 6 0 0.292078 -0.705054 -1.099829 10 1 0 -0.066123 -1.346958 -1.908147 11 6 0 0.292079 0.705056 -1.099828 12 1 0 -0.066121 1.346961 -1.908146 13 6 0 1.425084 -1.139819 -0.238441 14 6 0 1.425086 1.139818 -0.238440 15 8 0 1.885931 2.218780 0.097965 16 8 0 1.885925 -2.218782 0.097965 17 8 0 2.077241 -0.000001 0.273979 18 6 0 -0.965840 0.761039 1.438914 19 1 0 -1.692812 1.130586 2.215573 20 1 0 0.044938 1.145947 1.744838 21 6 0 -0.965839 -0.761041 1.438912 22 1 0 -1.692806 -1.130593 2.215572 23 1 0 0.044942 -1.145947 1.744831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200793 0.8808632 0.6754179 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5604503783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 0.000002 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198513843E-01 A.U. after 6 cycles NFock= 5 Conv=0.83D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000143 -0.000000186 0.000000243 2 6 -0.000000500 0.000000448 -0.000000046 3 6 0.000000281 -0.000000101 0.000000291 4 6 0.000000194 -0.000000088 0.000000010 5 1 -0.000000045 0.000000044 0.000000011 6 1 0.000000042 -0.000000016 -0.000000035 7 1 0.000000068 -0.000000096 -0.000000073 8 1 -0.000000042 0.000000022 0.000000052 9 6 0.000000196 -0.000000016 0.000000031 10 1 -0.000000131 -0.000000131 -0.000000135 11 6 -0.000000192 -0.000000036 0.000000061 12 1 0.000000064 0.000000070 -0.000000108 13 6 0.000000216 -0.000000015 0.000000096 14 6 0.000000375 0.000000082 0.000000028 15 8 -0.000000358 -0.000000327 0.000000087 16 8 0.000000134 0.000000333 -0.000000245 17 8 -0.000000304 -0.000000079 0.000000049 18 6 0.000000033 0.000000113 -0.000000049 19 1 -0.000000060 0.000000037 -0.000000119 20 1 -0.000000021 -0.000000097 -0.000000015 21 6 0.000000289 -0.000000033 -0.000000188 22 1 -0.000000089 0.000000073 -0.000000035 23 1 -0.000000008 -0.000000003 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000500 RMS 0.000000166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000096 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 9 10 12 13 14 15 16 18 19 21 22 26 27 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 48 50 51 52 53 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 --- -0.16638 0.00187 0.00608 0.01002 0.01056 Eigenvalues --- 0.01081 0.01235 0.01332 0.01663 0.01793 Eigenvalues --- 0.01962 0.02423 0.02888 0.02944 0.03446 Eigenvalues --- 0.03956 0.04063 0.04452 0.04469 0.04812 Eigenvalues --- 0.05179 0.05887 0.06523 0.07281 0.07845 Eigenvalues --- 0.08181 0.08457 0.09035 0.09174 0.09386 Eigenvalues --- 0.09693 0.10086 0.11666 0.12180 0.15253 Eigenvalues --- 0.16592 0.18237 0.21352 0.21641 0.27293 Eigenvalues --- 0.30244 0.33292 0.34566 0.35257 0.35664 Eigenvalues --- 0.36184 0.36317 0.37236 0.37777 0.38701 Eigenvalues --- 0.38886 0.39711 0.39921 0.41461 0.42996 Eigenvalues --- 0.45341 0.46826 0.51743 0.54551 0.59102 Eigenvalues --- 0.68300 0.98656 1.02315 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R13 1 0.35424 0.32239 0.28042 0.27615 -0.23524 D41 R5 D44 D51 D45 1 0.20854 -0.20347 -0.19902 -0.19102 0.18865 RFO step: Lambda0=2.357142259D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R3 4.57969 0.00000 0.00000 0.00000 0.00000 4.57969 R4 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R5 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.57968 0.00000 0.00000 0.00000 0.00000 4.57969 R8 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R9 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R10 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R13 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R14 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R15 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R16 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R17 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R18 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R19 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R20 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R23 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R24 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R25 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A1 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A2 1.44800 0.00000 0.00000 0.00000 0.00000 1.44800 A3 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A4 1.41699 0.00000 0.00000 0.00000 0.00000 1.41699 A5 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A6 2.20233 0.00000 0.00000 0.00000 0.00000 2.20233 A7 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A8 1.44800 0.00000 0.00000 0.00000 0.00000 1.44800 A9 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A10 1.41699 0.00000 0.00000 0.00000 0.00000 1.41699 A11 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A12 2.20233 0.00000 0.00000 0.00000 0.00000 2.20233 A13 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A14 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A15 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A18 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A19 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A20 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A21 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A22 1.10968 0.00000 0.00000 0.00000 0.00000 1.10968 A23 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A24 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A25 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A26 1.10968 0.00000 0.00000 0.00000 0.00000 1.10968 A27 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A28 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A29 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A30 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A31 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A32 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A33 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A34 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A35 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A36 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A37 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A38 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A39 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A40 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A41 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A42 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A43 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A44 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A45 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 D1 2.94904 0.00000 0.00000 0.00000 0.00000 2.94904 D2 -0.02342 0.00000 0.00000 0.00000 0.00000 -0.02342 D3 1.63276 0.00000 0.00000 0.00000 0.00000 1.63275 D4 -1.33971 0.00000 0.00000 0.00000 0.00000 -1.33971 D5 -0.59968 0.00000 0.00000 0.00000 0.00000 -0.59968 D6 2.71105 0.00000 0.00000 0.00000 0.00000 2.71104 D7 -1.92943 0.00000 0.00000 0.00000 0.00000 -1.92943 D8 2.21684 0.00000 0.00000 0.00000 0.00000 2.21684 D9 0.19778 0.00000 0.00000 0.00000 0.00000 0.19778 D10 -1.53274 0.00000 0.00000 0.00000 0.00000 -1.53275 D11 2.73730 0.00000 0.00000 -0.00001 -0.00001 2.73729 D12 0.57385 0.00000 0.00000 -0.00001 -0.00001 0.57384 D13 1.21991 0.00000 0.00000 -0.00001 -0.00001 1.21990 D14 -0.79324 0.00000 0.00000 -0.00001 -0.00001 -0.79324 D15 -2.95668 0.00000 0.00000 -0.00001 -0.00001 -2.95669 D16 2.93478 0.00000 0.00000 -0.00001 -0.00001 2.93477 D17 0.92163 0.00000 0.00000 -0.00001 -0.00001 0.92163 D18 -1.24181 0.00000 0.00000 -0.00001 -0.00001 -1.24182 D19 -2.94904 0.00000 0.00000 0.00000 0.00000 -2.94904 D20 0.02342 0.00000 0.00000 0.00000 0.00000 0.02342 D21 -1.63275 0.00000 0.00000 0.00000 0.00000 -1.63276 D22 1.33971 0.00000 0.00000 0.00000 0.00000 1.33971 D23 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D24 -2.71104 0.00000 0.00000 0.00000 0.00000 -2.71104 D25 1.92943 0.00000 0.00000 0.00000 0.00000 1.92942 D26 -2.21684 0.00000 0.00000 0.00000 0.00000 -2.21684 D27 -0.19778 0.00000 0.00000 0.00000 0.00000 -0.19778 D28 -0.57385 0.00000 0.00000 -0.00001 -0.00001 -0.57385 D29 1.53275 0.00000 0.00000 -0.00001 -0.00001 1.53274 D30 -2.73729 0.00000 0.00000 -0.00001 -0.00001 -2.73730 D31 2.95669 0.00000 0.00000 -0.00001 -0.00001 2.95668 D32 -1.21990 0.00000 0.00000 -0.00001 -0.00001 -1.21991 D33 0.79324 0.00000 0.00000 -0.00001 -0.00001 0.79323 D34 1.24182 0.00000 0.00000 0.00000 0.00000 1.24182 D35 -2.93477 0.00000 0.00000 -0.00001 -0.00001 -2.93478 D36 -0.92163 0.00000 0.00000 -0.00001 -0.00001 -0.92163 D37 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D38 2.97312 0.00000 0.00000 0.00001 0.00001 2.97312 D39 -2.97312 0.00000 0.00000 0.00001 0.00001 -2.97312 D40 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D41 -1.94506 0.00000 0.00000 0.00000 0.00000 -1.94506 D42 1.76125 0.00000 0.00000 0.00000 0.00000 1.76125 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -2.63797 0.00000 0.00000 0.00000 0.00000 -2.63797 D45 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -0.45709 0.00000 0.00000 0.00000 0.00000 -0.45709 D48 2.68159 0.00000 0.00000 0.00000 0.00000 2.68158 D49 -3.12875 0.00000 0.00000 0.00000 0.00000 -3.12875 D50 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D51 1.94505 0.00000 0.00000 0.00000 0.00000 1.94506 D52 -1.76125 0.00000 0.00000 0.00000 0.00000 -1.76125 D53 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D54 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00993 D55 0.45709 0.00000 0.00000 0.00000 0.00000 0.45708 D56 -2.68159 0.00000 0.00000 0.00000 0.00000 -2.68159 D57 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01613 D58 3.12316 0.00000 0.00000 -0.00001 -0.00001 3.12315 D59 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D60 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12315 D61 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D62 -2.08839 0.00000 0.00000 0.00001 0.00001 -2.08837 D63 2.16553 0.00000 0.00000 0.00001 0.00001 2.16555 D64 2.08838 0.00000 0.00000 0.00001 0.00001 2.08838 D65 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D66 -2.02927 0.00000 0.00000 0.00001 0.00001 -2.02926 D67 -2.16554 0.00000 0.00000 0.00001 0.00001 -2.16553 D68 2.02926 0.00000 0.00000 0.00001 0.00001 2.02927 D69 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000019 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-5.969246D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1022 -DE/DX = 0.0 ! ! R3 R(1,12) 2.4235 -DE/DX = 0.0 ! ! R4 R(1,18) 1.4898 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,10) 2.4235 -DE/DX = 0.0 ! ! R8 R(2,21) 1.4898 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3968 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0995 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0995 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R13 R(9,11) 1.4101 -DE/DX = 0.0 ! ! R14 R(9,13) 1.4882 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0926 -DE/DX = 0.0 ! ! R16 R(11,14) 1.4882 -DE/DX = 0.0 ! ! R17 R(13,16) 1.2205 -DE/DX = 0.0 ! ! R18 R(13,17) 1.4096 -DE/DX = 0.0 ! ! R19 R(14,15) 1.2205 -DE/DX = 0.0 ! ! R20 R(14,17) 1.4096 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1262 -DE/DX = 0.0 ! ! R22 R(18,20) 1.124 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5221 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1262 -DE/DX = 0.0 ! ! R25 R(21,23) 1.124 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.4824 -DE/DX = 0.0 ! ! A2 A(4,1,12) 82.9642 -DE/DX = 0.0 ! ! A3 A(4,1,18) 119.6948 -DE/DX = 0.0 ! ! A4 A(5,1,12) 81.1874 -DE/DX = 0.0 ! ! A5 A(5,1,18) 115.8572 -DE/DX = 0.0 ! ! A6 A(12,1,18) 126.1842 -DE/DX = 0.0 ! ! A7 A(3,2,6) 120.4823 -DE/DX = 0.0 ! ! A8 A(3,2,10) 82.9642 -DE/DX = 0.0 ! ! A9 A(3,2,21) 119.6948 -DE/DX = 0.0 ! ! A10 A(6,2,10) 81.1875 -DE/DX = 0.0 ! ! A11 A(6,2,21) 115.8572 -DE/DX = 0.0 ! ! A12 A(10,2,21) 126.1842 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.1163 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.7679 -DE/DX = 0.0 ! ! A15 A(4,3,7) 120.3949 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1163 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.7678 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.3949 -DE/DX = 0.0 ! ! A19 A(10,9,11) 125.9808 -DE/DX = 0.0 ! ! A20 A(10,9,13) 120.4102 -DE/DX = 0.0 ! ! A21 A(11,9,13) 106.9862 -DE/DX = 0.0 ! ! A22 A(2,10,9) 63.58 -DE/DX = 0.0 ! ! A23 A(9,11,12) 125.9807 -DE/DX = 0.0 ! ! A24 A(9,11,14) 106.9863 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.4102 -DE/DX = 0.0 ! ! A26 A(1,12,11) 63.58 -DE/DX = 0.0 ! ! A27 A(9,13,16) 134.8497 -DE/DX = 0.0 ! ! A28 A(9,13,17) 109.0508 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.0993 -DE/DX = 0.0 ! ! A30 A(11,14,15) 134.8497 -DE/DX = 0.0 ! ! A31 A(11,14,17) 109.0508 -DE/DX = 0.0 ! ! A32 A(15,14,17) 116.0993 -DE/DX = 0.0 ! ! A33 A(13,17,14) 107.9172 -DE/DX = 0.0 ! ! A34 A(1,18,19) 107.3149 -DE/DX = 0.0 ! ! A35 A(1,18,20) 110.246 -DE/DX = 0.0 ! ! A36 A(1,18,21) 113.5175 -DE/DX = 0.0 ! ! A37 A(19,18,20) 106.2854 -DE/DX = 0.0 ! ! A38 A(19,18,21) 109.1564 -DE/DX = 0.0 ! ! A39 A(20,18,21) 110.0255 -DE/DX = 0.0 ! ! A40 A(2,21,18) 113.5175 -DE/DX = 0.0 ! ! A41 A(2,21,22) 107.3149 -DE/DX = 0.0 ! ! A42 A(2,21,23) 110.246 -DE/DX = 0.0 ! ! A43 A(18,21,22) 109.1564 -DE/DX = 0.0 ! ! A44 A(18,21,23) 110.0254 -DE/DX = 0.0 ! ! A45 A(22,21,23) 106.2854 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 168.9677 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -1.3419 -DE/DX = 0.0 ! ! D3 D(12,1,4,3) 93.55 -DE/DX = 0.0 ! ! D4 D(12,1,4,8) -76.7595 -DE/DX = 0.0 ! ! D5 D(18,1,4,3) -34.359 -DE/DX = 0.0 ! ! D6 D(18,1,4,8) 155.3314 -DE/DX = 0.0 ! ! D7 D(4,1,12,11) -110.548 -DE/DX = 0.0 ! ! D8 D(5,1,12,11) 127.0157 -DE/DX = 0.0 ! ! D9 D(18,1,12,11) 11.3318 -DE/DX = 0.0 ! ! D10 D(4,1,18,19) -87.8197 -DE/DX = 0.0 ! ! D11 D(4,1,18,20) 156.8356 -DE/DX = 0.0 ! ! D12 D(4,1,18,21) 32.8792 -DE/DX = 0.0 ! ! D13 D(5,1,18,19) 69.8956 -DE/DX = 0.0 ! ! D14 D(5,1,18,20) -45.4491 -DE/DX = 0.0 ! ! D15 D(5,1,18,21) -169.4055 -DE/DX = 0.0 ! ! D16 D(12,1,18,19) 168.1503 -DE/DX = 0.0 ! ! D17 D(12,1,18,20) 52.8057 -DE/DX = 0.0 ! ! D18 D(12,1,18,21) -71.1508 -DE/DX = 0.0 ! ! D19 D(6,2,3,4) -168.9678 -DE/DX = 0.0 ! ! D20 D(6,2,3,7) 1.342 -DE/DX = 0.0 ! ! D21 D(10,2,3,4) -93.5499 -DE/DX = 0.0 ! ! D22 D(10,2,3,7) 76.7598 -DE/DX = 0.0 ! ! D23 D(21,2,3,4) 34.3591 -DE/DX = 0.0 ! ! D24 D(21,2,3,7) -155.3312 -DE/DX = 0.0 ! ! D25 D(3,2,10,9) 110.5479 -DE/DX = 0.0 ! ! D26 D(6,2,10,9) -127.0159 -DE/DX = 0.0 ! ! D27 D(21,2,10,9) -11.332 -DE/DX = 0.0 ! ! D28 D(3,2,21,18) -32.879 -DE/DX = 0.0 ! ! D29 D(3,2,21,22) 87.82 -DE/DX = 0.0 ! ! D30 D(3,2,21,23) -156.8353 -DE/DX = 0.0 ! ! D31 D(6,2,21,18) 169.4059 -DE/DX = 0.0 ! ! D32 D(6,2,21,22) -69.8951 -DE/DX = 0.0 ! ! D33 D(6,2,21,23) 45.4496 -DE/DX = 0.0 ! ! D34 D(10,2,21,18) 71.1511 -DE/DX = 0.0 ! ! D35 D(10,2,21,22) -168.15 -DE/DX = 0.0 ! ! D36 D(10,2,21,23) -52.8053 -DE/DX = 0.0 ! ! D37 D(2,3,4,1) -0.0001 -DE/DX = 0.0 ! ! D38 D(2,3,4,8) 170.347 -DE/DX = 0.0 ! ! D39 D(7,3,4,1) -170.3474 -DE/DX = 0.0 ! ! D40 D(7,3,4,8) -0.0003 -DE/DX = 0.0 ! ! D41 D(11,9,10,2) -111.4435 -DE/DX = 0.0 ! ! D42 D(13,9,10,2) 100.9121 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 0.0001 -DE/DX = 0.0 ! ! D44 D(10,9,11,14) -151.1447 -DE/DX = 0.0 ! ! D45 D(13,9,11,12) 151.1448 -DE/DX = 0.0 ! ! D46 D(13,9,11,14) 0.0 -DE/DX = 0.0 ! ! D47 D(10,9,13,16) -26.1893 -DE/DX = 0.0 ! ! D48 D(10,9,13,17) 153.6435 -DE/DX = 0.0 ! ! D49 D(11,9,13,16) -179.2643 -DE/DX = 0.0 ! ! D50 D(11,9,13,17) 0.5685 -DE/DX = 0.0 ! ! D51 D(9,11,12,1) 111.4434 -DE/DX = 0.0 ! ! D52 D(14,11,12,1) -100.9121 -DE/DX = 0.0 ! ! D53 D(9,11,14,15) 179.2642 -DE/DX = 0.0 ! ! D54 D(9,11,14,17) -0.5685 -DE/DX = 0.0 ! ! D55 D(12,11,14,15) 26.1891 -DE/DX = 0.0 ! ! D56 D(12,11,14,17) -153.6435 -DE/DX = 0.0 ! ! D57 D(9,13,17,14) -0.9241 -DE/DX = 0.0 ! ! D58 D(16,13,17,14) 178.9439 -DE/DX = 0.0 ! ! D59 D(11,14,17,13) 0.9241 -DE/DX = 0.0 ! ! D60 D(15,14,17,13) -178.9438 -DE/DX = 0.0 ! ! D61 D(1,18,21,2) -0.0002 -DE/DX = 0.0 ! ! D62 D(1,18,21,22) -119.6557 -DE/DX = 0.0 ! ! D63 D(1,18,21,23) 124.076 -DE/DX = 0.0 ! ! D64 D(19,18,21,2) 119.6553 -DE/DX = 0.0 ! ! D65 D(19,18,21,22) -0.0002 -DE/DX = 0.0 ! ! D66 D(19,18,21,23) -116.2686 -DE/DX = 0.0 ! ! D67 D(20,18,21,2) -124.0764 -DE/DX = 0.0 ! ! D68 D(20,18,21,22) 116.2681 -DE/DX = 0.0 ! ! D69 D(20,18,21,23) -0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129048 5.761605 -2.134778 2 6 0 -4.428006 3.524963 -1.322589 3 6 0 -5.177267 4.542565 -1.911978 4 6 0 -4.508018 5.694927 -2.330435 5 1 0 -2.535439 6.561729 -2.606351 6 1 0 -4.874932 2.533421 -1.143555 7 1 0 -6.229323 4.379528 -2.186695 8 1 0 -5.026984 6.449799 -2.938477 9 6 0 -3.416441 3.050224 -3.183228 10 1 0 -4.357099 2.670956 -3.589486 11 6 0 -2.740795 4.213600 -3.605684 12 1 0 -3.066324 4.893507 -4.396560 13 6 0 -2.383476 2.109433 -2.670776 14 6 0 -1.291202 3.990190 -3.353736 15 8 0 -0.275608 4.642717 -3.533968 16 8 0 -2.401840 0.981618 -2.204511 17 8 0 -1.115405 2.715800 -2.777461 18 6 0 -2.522785 5.125896 -0.931568 19 1 0 -2.545277 5.887886 -0.102644 20 1 0 -1.438669 4.895059 -1.118181 21 6 0 -3.252079 3.870139 -0.475569 22 1 0 -3.628701 4.022353 0.574782 23 1 0 -2.536814 3.004185 -0.431557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710998 0.000000 3 C 2.393930 1.394377 0.000000 4 C 1.394376 2.393930 1.396761 0.000000 5 H 1.102249 3.801553 3.396828 2.172221 0.000000 6 H 3.801554 1.102249 2.172220 3.396827 4.882650 7 H 3.394781 2.172949 1.099487 2.171135 4.310788 8 H 2.172948 3.394781 2.171136 1.099487 2.516075 9 C 2.921203 2.170396 2.635084 2.985507 3.666009 10 H 3.629931 2.423464 2.643791 3.279084 4.407166 11 C 2.170397 2.921203 2.985508 2.635084 2.560185 12 H 2.423466 3.629930 3.279084 2.643791 2.503927 13 C 3.765838 2.828681 3.781690 4.181541 4.455355 14 C 2.828683 3.765837 4.181541 3.781690 2.952883 15 O 3.369238 4.835492 5.164024 4.524260 3.106431 16 O 4.835491 3.369234 4.524259 5.164023 5.596156 17 O 3.707388 3.707387 4.537054 4.537053 4.103284 18 C 1.489764 2.519077 2.889248 2.494349 2.206054 19 H 2.118090 3.258273 3.465682 2.975338 2.592819 20 H 2.154473 3.294705 3.838161 3.395622 2.489045 21 C 2.519078 1.489763 2.494349 2.889250 3.506916 22 H 3.258277 2.118090 2.975341 3.465687 4.214649 23 H 3.294703 2.154473 3.395622 3.838160 4.169634 6 7 8 9 10 6 H 0.000000 7 H 2.516074 0.000000 8 H 4.310788 2.509347 0.000000 9 C 2.560185 3.266869 3.769730 0.000000 10 H 2.503927 2.896941 3.892585 1.092578 0.000000 11 C 3.666010 3.769734 3.266865 1.410111 2.234379 12 H 4.407167 3.892588 2.896936 2.234379 2.693919 13 C 2.952884 4.492016 5.089065 1.488191 2.248226 14 C 4.455356 5.089068 4.492013 2.330075 3.345995 15 O 5.596158 6.109921 5.118176 3.538910 4.533155 16 O 3.106430 5.118177 6.109918 2.503284 2.931733 17 O 4.103286 5.410097 5.410095 2.360351 3.342151 18 C 3.506916 3.983822 3.471515 3.190142 4.056595 19 H 4.214645 4.493397 3.810061 4.277996 5.078327 20 H 4.169638 4.935369 4.313548 3.402854 4.423937 21 C 2.206054 3.471515 3.983824 2.833848 3.515052 22 H 2.592816 3.810061 4.493404 3.887510 4.438240 23 H 2.489047 4.313549 4.935367 2.889214 3.660190 11 12 13 14 15 11 C 0.000000 12 H 1.092578 0.000000 13 C 2.330075 3.345995 0.000000 14 C 1.488190 2.248226 2.279637 0.000000 15 O 2.503284 2.931733 3.406720 1.220535 0.000000 16 O 3.538910 4.533155 1.220535 3.406720 4.437563 17 O 2.360350 3.342151 1.409634 1.409634 2.233959 18 C 2.833850 3.515055 3.484724 2.945084 3.472139 19 H 3.887512 4.438242 4.571454 3.967814 4.298352 20 H 2.889220 3.660196 3.326098 2.416245 2.693031 21 C 3.190141 4.056595 2.945080 3.484723 4.337057 22 H 4.277997 5.078329 3.967808 4.571454 5.339468 23 H 3.402848 4.423931 2.416236 3.326091 4.174062 16 17 18 19 20 16 O 0.000000 17 O 2.233959 0.000000 18 C 4.337055 3.346132 0.000000 19 H 5.339465 4.388771 1.126167 0.000000 20 H 4.174066 2.758057 1.124018 1.800445 0.000000 21 C 3.472133 3.346129 1.522081 2.170241 2.179877 22 H 4.298341 4.388766 2.170242 2.261179 2.902409 23 H 2.693021 2.758049 2.179877 2.902411 2.291894 21 22 23 21 C 0.000000 22 H 1.126166 0.000000 23 H 1.124018 1.800445 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370631 1.355500 0.134247 2 6 0 -1.370631 -1.355498 0.134244 3 6 0 -2.306622 -0.698378 -0.663504 4 6 0 -2.306621 0.698382 -0.663503 5 1 0 -1.211790 2.441326 0.030787 6 1 0 -1.211794 -2.441325 0.030782 7 1 0 -2.915035 -1.254670 -1.390996 8 1 0 -2.915030 1.254676 -1.390997 9 6 0 0.292078 -0.705054 -1.099829 10 1 0 -0.066123 -1.346958 -1.908147 11 6 0 0.292079 0.705056 -1.099828 12 1 0 -0.066121 1.346961 -1.908146 13 6 0 1.425084 -1.139819 -0.238441 14 6 0 1.425086 1.139818 -0.238440 15 8 0 1.885931 2.218780 0.097965 16 8 0 1.885925 -2.218782 0.097965 17 8 0 2.077241 -0.000001 0.273979 18 6 0 -0.965840 0.761039 1.438914 19 1 0 -1.692812 1.130586 2.215573 20 1 0 0.044938 1.145947 1.744838 21 6 0 -0.965839 -0.761041 1.438912 22 1 0 -1.692806 -1.130593 2.215572 23 1 0 0.044942 -1.145947 1.744831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200793 0.8808632 0.6754179 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080715 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080715 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148966 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148966 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861887 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861887 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859923 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859923 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205188 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829378 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205188 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829378 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.677298 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.677298 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.263258 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.263258 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264536 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151514 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897100 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892504 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151514 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897100 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.892504 Mulliken charges: 1 1 C -0.080715 2 C -0.080715 3 C -0.148966 4 C -0.148966 5 H 0.138113 6 H 0.138113 7 H 0.140077 8 H 0.140077 9 C -0.205188 10 H 0.170622 11 C -0.205188 12 H 0.170622 13 C 0.322702 14 C 0.322702 15 O -0.263258 16 O -0.263258 17 O -0.264536 18 C -0.151514 19 H 0.102900 20 H 0.107496 21 C -0.151514 22 H 0.102900 23 H 0.107496 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057398 2 C 0.057398 3 C -0.008889 4 C -0.008889 9 C -0.034566 11 C -0.034566 13 C 0.322702 14 C 0.322702 15 O -0.263258 16 O -0.263258 17 O -0.264536 18 C 0.058882 21 C 0.058882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= 0.0000 Z= -1.7787 Tot= 5.5639 N-N= 4.705604503783D+02 E-N=-8.432723737327D+02 KE=-4.715048184755D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RAM1|ZDO|C10H10O3|PN813|15-Oct-2015 |0||# opt=(calcfc,tight,ts,noeigen) freq am1 geom=connectivity integra l=grid=ultrafine||Title Card Required||0,1|C,-3.1290481559,5.761604943 3,-2.1347780224|C,-4.4280057833,3.5249626636,-1.3225888054|C,-5.177267 4971,4.5425648285,-1.911977538|C,-4.508018021,5.694927441,-2.330434710 8|H,-2.5354388584,6.5617289722,-2.6063514738|H,-4.8749321826,2.5334205 797,-1.1435545308|H,-6.2293233674,4.3795278651,-2.1866951652|H,-5.0269 83669,6.4497994093,-2.9384769214|C,-3.4164414102,3.0502238297,-3.18322 78557|H,-4.3570988803,2.6709558868,-3.5894861271|C,-2.7407952261,4.213 6003062,-3.6056844267|H,-3.0663240972,4.8935071116,-4.3965601564|C,-2. 3834764084,2.109432646,-2.6707763713|C,-1.2912021439,3.9901900983,-3.3 537357145|O,-0.2756081297,4.6427170047,-3.533968043|O,-2.4018396645,0. 9816180316,-2.2045113877|O,-1.1154050259,2.7158002137,-2.7774605603|C, -2.5227847756,5.1258956438,-0.9315682537|H,-2.5452766899,5.8878864759, -0.1026441969|H,-1.4386691053,4.8950587996,-1.1181811596|C,-3.25207890 03,3.8701393713,-0.4755685883|H,-3.6287010504,4.0223533993,0.574782416 2|H,-2.5368140474,3.0041854788,-0.4315571273||Version=EM64W-G09RevD.01 |State=1-A|HF=-0.0504199|RMSD=8.283e-009|RMSF=1.658e-007|Dipole=-1.878 5357,1.1207912,0.0820896|PG=C01 [X(C10H10O3)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 3 minutes 9.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 10:49:31 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1290481559,5.7616049433,-2.1347780224 C,0,-4.4280057833,3.5249626636,-1.3225888054 C,0,-5.1772674971,4.5425648285,-1.911977538 C,0,-4.508018021,5.694927441,-2.3304347108 H,0,-2.5354388584,6.5617289722,-2.6063514738 H,0,-4.8749321826,2.5334205797,-1.1435545308 H,0,-6.2293233674,4.3795278651,-2.1866951652 H,0,-5.026983669,6.4497994093,-2.9384769214 C,0,-3.4164414102,3.0502238297,-3.1832278557 H,0,-4.3570988803,2.6709558868,-3.5894861271 C,0,-2.7407952261,4.2136003062,-3.6056844267 H,0,-3.0663240972,4.8935071116,-4.3965601564 C,0,-2.3834764084,2.109432646,-2.6707763713 C,0,-1.2912021439,3.9901900983,-3.3537357145 O,0,-0.2756081297,4.6427170047,-3.533968043 O,0,-2.4018396645,0.9816180316,-2.2045113877 O,0,-1.1154050259,2.7158002137,-2.7774605603 C,0,-2.5227847756,5.1258956438,-0.9315682537 H,0,-2.5452766899,5.8878864759,-0.1026441969 H,0,-1.4386691053,4.8950587996,-1.1181811596 C,0,-3.2520789003,3.8701393713,-0.4755685883 H,0,-3.6287010504,4.0223533993,0.5747824162 H,0,-2.5368140474,3.0041854788,-0.4315571273 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1022 calculate D2E/DX2 analytically ! ! R3 R(1,12) 2.4235 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.4898 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1022 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.4235 calculate D2E/DX2 analytically ! ! R8 R(2,21) 1.4898 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3968 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0995 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.4101 calculate D2E/DX2 analytically ! ! R14 R(9,13) 1.4882 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0926 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.4882 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.2205 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.4096 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.2205 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.4096 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1262 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.124 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5221 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1262 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.124 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 120.4824 calculate D2E/DX2 analytically ! ! A2 A(4,1,12) 82.9642 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 119.6948 calculate D2E/DX2 analytically ! ! A4 A(5,1,12) 81.1874 calculate D2E/DX2 analytically ! ! A5 A(5,1,18) 115.8572 calculate D2E/DX2 analytically ! ! A6 A(12,1,18) 126.1842 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 120.4823 calculate D2E/DX2 analytically ! ! A8 A(3,2,10) 82.9642 calculate D2E/DX2 analytically ! ! A9 A(3,2,21) 119.6948 calculate D2E/DX2 analytically ! ! A10 A(6,2,10) 81.1875 calculate D2E/DX2 analytically ! ! A11 A(6,2,21) 115.8572 calculate D2E/DX2 analytically ! ! A12 A(10,2,21) 126.1842 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.1163 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 120.7679 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 120.3949 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.1163 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 120.7678 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.3949 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 125.9808 calculate D2E/DX2 analytically ! ! A20 A(10,9,13) 120.4102 calculate D2E/DX2 analytically ! ! A21 A(11,9,13) 106.9862 calculate D2E/DX2 analytically ! ! A22 A(2,10,9) 63.58 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 125.9807 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 106.9863 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 120.4102 calculate D2E/DX2 analytically ! ! A26 A(1,12,11) 63.58 calculate D2E/DX2 analytically ! ! A27 A(9,13,16) 134.8497 calculate D2E/DX2 analytically ! ! A28 A(9,13,17) 109.0508 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.0993 calculate D2E/DX2 analytically ! ! A30 A(11,14,15) 134.8497 calculate D2E/DX2 analytically ! ! A31 A(11,14,17) 109.0508 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 116.0993 calculate D2E/DX2 analytically ! ! A33 A(13,17,14) 107.9172 calculate D2E/DX2 analytically ! ! A34 A(1,18,19) 107.3149 calculate D2E/DX2 analytically ! ! A35 A(1,18,20) 110.246 calculate D2E/DX2 analytically ! ! A36 A(1,18,21) 113.5175 calculate D2E/DX2 analytically ! ! A37 A(19,18,20) 106.2854 calculate D2E/DX2 analytically ! ! A38 A(19,18,21) 109.1564 calculate D2E/DX2 analytically ! ! A39 A(20,18,21) 110.0255 calculate D2E/DX2 analytically ! ! A40 A(2,21,18) 113.5175 calculate D2E/DX2 analytically ! ! A41 A(2,21,22) 107.3149 calculate D2E/DX2 analytically ! ! A42 A(2,21,23) 110.246 calculate D2E/DX2 analytically ! ! A43 A(18,21,22) 109.1564 calculate D2E/DX2 analytically ! ! A44 A(18,21,23) 110.0254 calculate D2E/DX2 analytically ! ! A45 A(22,21,23) 106.2854 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 168.9677 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -1.3419 calculate D2E/DX2 analytically ! ! D3 D(12,1,4,3) 93.55 calculate D2E/DX2 analytically ! ! D4 D(12,1,4,8) -76.7595 calculate D2E/DX2 analytically ! ! D5 D(18,1,4,3) -34.359 calculate D2E/DX2 analytically ! ! D6 D(18,1,4,8) 155.3314 calculate D2E/DX2 analytically ! ! D7 D(4,1,12,11) -110.548 calculate D2E/DX2 analytically ! ! D8 D(5,1,12,11) 127.0157 calculate D2E/DX2 analytically ! ! D9 D(18,1,12,11) 11.3318 calculate D2E/DX2 analytically ! ! D10 D(4,1,18,19) -87.8197 calculate D2E/DX2 analytically ! ! D11 D(4,1,18,20) 156.8356 calculate D2E/DX2 analytically ! ! D12 D(4,1,18,21) 32.8792 calculate D2E/DX2 analytically ! ! D13 D(5,1,18,19) 69.8956 calculate D2E/DX2 analytically ! ! D14 D(5,1,18,20) -45.4491 calculate D2E/DX2 analytically ! ! D15 D(5,1,18,21) -169.4055 calculate D2E/DX2 analytically ! ! D16 D(12,1,18,19) 168.1503 calculate D2E/DX2 analytically ! ! D17 D(12,1,18,20) 52.8057 calculate D2E/DX2 analytically ! ! D18 D(12,1,18,21) -71.1508 calculate D2E/DX2 analytically ! ! D19 D(6,2,3,4) -168.9678 calculate D2E/DX2 analytically ! ! D20 D(6,2,3,7) 1.342 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,4) -93.5499 calculate D2E/DX2 analytically ! ! D22 D(10,2,3,7) 76.7598 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,4) 34.3591 calculate D2E/DX2 analytically ! ! D24 D(21,2,3,7) -155.3312 calculate D2E/DX2 analytically ! ! D25 D(3,2,10,9) 110.5479 calculate D2E/DX2 analytically ! ! D26 D(6,2,10,9) -127.0159 calculate D2E/DX2 analytically ! ! D27 D(21,2,10,9) -11.332 calculate D2E/DX2 analytically ! ! D28 D(3,2,21,18) -32.879 calculate D2E/DX2 analytically ! ! D29 D(3,2,21,22) 87.82 calculate D2E/DX2 analytically ! ! D30 D(3,2,21,23) -156.8353 calculate D2E/DX2 analytically ! ! D31 D(6,2,21,18) 169.4059 calculate D2E/DX2 analytically ! ! D32 D(6,2,21,22) -69.8951 calculate D2E/DX2 analytically ! ! D33 D(6,2,21,23) 45.4496 calculate D2E/DX2 analytically ! ! D34 D(10,2,21,18) 71.1511 calculate D2E/DX2 analytically ! ! D35 D(10,2,21,22) -168.15 calculate D2E/DX2 analytically ! ! D36 D(10,2,21,23) -52.8053 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,1) -0.0001 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,8) 170.347 calculate D2E/DX2 analytically ! ! D39 D(7,3,4,1) -170.3474 calculate D2E/DX2 analytically ! ! D40 D(7,3,4,8) -0.0003 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,2) -111.4435 calculate D2E/DX2 analytically ! ! D42 D(13,9,10,2) 100.9121 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 0.0001 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,14) -151.1447 calculate D2E/DX2 analytically ! ! D45 D(13,9,11,12) 151.1448 calculate D2E/DX2 analytically ! ! D46 D(13,9,11,14) 0.0 calculate D2E/DX2 analytically ! ! D47 D(10,9,13,16) -26.1893 calculate D2E/DX2 analytically ! ! D48 D(10,9,13,17) 153.6435 calculate D2E/DX2 analytically ! ! D49 D(11,9,13,16) -179.2643 calculate D2E/DX2 analytically ! ! D50 D(11,9,13,17) 0.5685 calculate D2E/DX2 analytically ! ! D51 D(9,11,12,1) 111.4434 calculate D2E/DX2 analytically ! ! D52 D(14,11,12,1) -100.9121 calculate D2E/DX2 analytically ! ! D53 D(9,11,14,15) 179.2642 calculate D2E/DX2 analytically ! ! D54 D(9,11,14,17) -0.5685 calculate D2E/DX2 analytically ! ! D55 D(12,11,14,15) 26.1891 calculate D2E/DX2 analytically ! ! D56 D(12,11,14,17) -153.6435 calculate D2E/DX2 analytically ! ! D57 D(9,13,17,14) -0.9241 calculate D2E/DX2 analytically ! ! D58 D(16,13,17,14) 178.9439 calculate D2E/DX2 analytically ! ! D59 D(11,14,17,13) 0.9241 calculate D2E/DX2 analytically ! ! D60 D(15,14,17,13) -178.9438 calculate D2E/DX2 analytically ! ! D61 D(1,18,21,2) -0.0002 calculate D2E/DX2 analytically ! ! D62 D(1,18,21,22) -119.6557 calculate D2E/DX2 analytically ! ! D63 D(1,18,21,23) 124.076 calculate D2E/DX2 analytically ! ! D64 D(19,18,21,2) 119.6553 calculate D2E/DX2 analytically ! ! D65 D(19,18,21,22) -0.0002 calculate D2E/DX2 analytically ! ! D66 D(19,18,21,23) -116.2686 calculate D2E/DX2 analytically ! ! D67 D(20,18,21,2) -124.0764 calculate D2E/DX2 analytically ! ! D68 D(20,18,21,22) 116.2681 calculate D2E/DX2 analytically ! ! D69 D(20,18,21,23) -0.0002 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 -3.129048 5.761605 -2.134778 2 6 0 -4.428006 3.524963 -1.322589 3 6 0 -5.177267 4.542565 -1.911978 4 6 0 -4.508018 5.694927 -2.330435 5 1 0 -2.535439 6.561729 -2.606351 6 1 0 -4.874932 2.533421 -1.143555 7 1 0 -6.229323 4.379528 -2.186695 8 1 0 -5.026984 6.449799 -2.938477 9 6 0 -3.416441 3.050224 -3.183228 10 1 0 -4.357099 2.670956 -3.589486 11 6 0 -2.740795 4.213600 -3.605684 12 1 0 -3.066324 4.893507 -4.396560 13 6 0 -2.383476 2.109433 -2.670776 14 6 0 -1.291202 3.990190 -3.353736 15 8 0 -0.275608 4.642717 -3.533968 16 8 0 -2.401840 0.981618 -2.204511 17 8 0 -1.115405 2.715800 -2.777461 18 6 0 -2.522785 5.125896 -0.931568 19 1 0 -2.545277 5.887886 -0.102644 20 1 0 -1.438669 4.895059 -1.118181 21 6 0 -3.252079 3.870139 -0.475569 22 1 0 -3.628701 4.022353 0.574782 23 1 0 -2.536814 3.004185 -0.431557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710998 0.000000 3 C 2.393930 1.394377 0.000000 4 C 1.394376 2.393930 1.396761 0.000000 5 H 1.102249 3.801553 3.396828 2.172221 0.000000 6 H 3.801554 1.102249 2.172220 3.396827 4.882650 7 H 3.394781 2.172949 1.099487 2.171135 4.310788 8 H 2.172948 3.394781 2.171136 1.099487 2.516075 9 C 2.921203 2.170396 2.635084 2.985507 3.666009 10 H 3.629931 2.423464 2.643791 3.279084 4.407166 11 C 2.170397 2.921203 2.985508 2.635084 2.560185 12 H 2.423466 3.629930 3.279084 2.643791 2.503927 13 C 3.765838 2.828681 3.781690 4.181541 4.455355 14 C 2.828683 3.765837 4.181541 3.781690 2.952883 15 O 3.369238 4.835492 5.164024 4.524260 3.106431 16 O 4.835491 3.369234 4.524259 5.164023 5.596156 17 O 3.707388 3.707387 4.537054 4.537053 4.103284 18 C 1.489764 2.519077 2.889248 2.494349 2.206054 19 H 2.118090 3.258273 3.465682 2.975338 2.592819 20 H 2.154473 3.294705 3.838161 3.395622 2.489045 21 C 2.519078 1.489763 2.494349 2.889250 3.506916 22 H 3.258277 2.118090 2.975341 3.465687 4.214649 23 H 3.294703 2.154473 3.395622 3.838160 4.169634 6 7 8 9 10 6 H 0.000000 7 H 2.516074 0.000000 8 H 4.310788 2.509347 0.000000 9 C 2.560185 3.266869 3.769730 0.000000 10 H 2.503927 2.896941 3.892585 1.092578 0.000000 11 C 3.666010 3.769734 3.266865 1.410111 2.234379 12 H 4.407167 3.892588 2.896936 2.234379 2.693919 13 C 2.952884 4.492016 5.089065 1.488191 2.248226 14 C 4.455356 5.089068 4.492013 2.330075 3.345995 15 O 5.596158 6.109921 5.118176 3.538910 4.533155 16 O 3.106430 5.118177 6.109918 2.503284 2.931733 17 O 4.103286 5.410097 5.410095 2.360351 3.342151 18 C 3.506916 3.983822 3.471515 3.190142 4.056595 19 H 4.214645 4.493397 3.810061 4.277996 5.078327 20 H 4.169638 4.935369 4.313548 3.402854 4.423937 21 C 2.206054 3.471515 3.983824 2.833848 3.515052 22 H 2.592816 3.810061 4.493404 3.887510 4.438240 23 H 2.489047 4.313549 4.935367 2.889214 3.660190 11 12 13 14 15 11 C 0.000000 12 H 1.092578 0.000000 13 C 2.330075 3.345995 0.000000 14 C 1.488190 2.248226 2.279637 0.000000 15 O 2.503284 2.931733 3.406720 1.220535 0.000000 16 O 3.538910 4.533155 1.220535 3.406720 4.437563 17 O 2.360350 3.342151 1.409634 1.409634 2.233959 18 C 2.833850 3.515055 3.484724 2.945084 3.472139 19 H 3.887512 4.438242 4.571454 3.967814 4.298352 20 H 2.889220 3.660196 3.326098 2.416245 2.693031 21 C 3.190141 4.056595 2.945080 3.484723 4.337057 22 H 4.277997 5.078329 3.967808 4.571454 5.339468 23 H 3.402848 4.423931 2.416236 3.326091 4.174062 16 17 18 19 20 16 O 0.000000 17 O 2.233959 0.000000 18 C 4.337055 3.346132 0.000000 19 H 5.339465 4.388771 1.126167 0.000000 20 H 4.174066 2.758057 1.124018 1.800445 0.000000 21 C 3.472133 3.346129 1.522081 2.170241 2.179877 22 H 4.298341 4.388766 2.170242 2.261179 2.902409 23 H 2.693021 2.758049 2.179877 2.902411 2.291894 21 22 23 21 C 0.000000 22 H 1.126166 0.000000 23 H 1.124018 1.800445 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370631 1.355500 0.134247 2 6 0 -1.370631 -1.355498 0.134244 3 6 0 -2.306622 -0.698378 -0.663504 4 6 0 -2.306621 0.698382 -0.663503 5 1 0 -1.211790 2.441326 0.030787 6 1 0 -1.211794 -2.441325 0.030782 7 1 0 -2.915035 -1.254670 -1.390996 8 1 0 -2.915030 1.254676 -1.390997 9 6 0 0.292078 -0.705054 -1.099829 10 1 0 -0.066123 -1.346958 -1.908147 11 6 0 0.292079 0.705056 -1.099828 12 1 0 -0.066121 1.346961 -1.908146 13 6 0 1.425084 -1.139819 -0.238441 14 6 0 1.425086 1.139818 -0.238440 15 8 0 1.885931 2.218780 0.097965 16 8 0 1.885925 -2.218782 0.097965 17 8 0 2.077241 -0.000001 0.273979 18 6 0 -0.965840 0.761039 1.438914 19 1 0 -1.692812 1.130586 2.215573 20 1 0 0.044938 1.145947 1.744838 21 6 0 -0.965839 -0.761041 1.438912 22 1 0 -1.692806 -1.130593 2.215572 23 1 0 0.044942 -1.145947 1.744831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200793 0.8808632 0.6754179 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5604503783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_exo_tsfrequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198513846E-01 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080715 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080715 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148966 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148966 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861887 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861887 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859923 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859923 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205188 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829378 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205188 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829378 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.677298 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.677298 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.263258 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.263258 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264536 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151514 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897100 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892504 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151514 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897100 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.892504 Mulliken charges: 1 1 C -0.080715 2 C -0.080715 3 C -0.148966 4 C -0.148966 5 H 0.138113 6 H 0.138113 7 H 0.140077 8 H 0.140077 9 C -0.205188 10 H 0.170622 11 C -0.205188 12 H 0.170622 13 C 0.322702 14 C 0.322702 15 O -0.263258 16 O -0.263258 17 O -0.264536 18 C -0.151514 19 H 0.102900 20 H 0.107496 21 C -0.151514 22 H 0.102900 23 H 0.107496 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057398 2 C 0.057398 3 C -0.008889 4 C -0.008889 9 C -0.034566 11 C -0.034566 13 C 0.322702 14 C 0.322702 15 O -0.263258 16 O -0.263258 17 O -0.264536 18 C 0.058882 21 C 0.058882 APT charges: 1 1 C -0.119444 2 C -0.119446 3 C -0.157084 4 C -0.157085 5 H 0.098365 6 H 0.098365 7 H 0.140653 8 H 0.140653 9 C -0.136067 10 H 0.094450 11 C -0.136069 12 H 0.094450 13 C 1.154993 14 C 1.154994 15 O -0.718154 16 O -0.718154 17 O -0.819597 18 C -0.063176 19 H 0.058142 20 H 0.057113 21 C -0.063175 22 H 0.058142 23 H 0.057113 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021079 2 C -0.021081 3 C -0.016431 4 C -0.016432 9 C -0.041617 11 C -0.041619 13 C 1.154993 14 C 1.154994 15 O -0.718154 16 O -0.718154 17 O -0.819597 18 C 0.052079 21 C 0.052080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= 0.0000 Z= -1.7787 Tot= 5.5639 N-N= 4.705604503783D+02 E-N=-8.432723736756D+02 KE=-4.715048184665D+01 Exact polarizability: 112.809 0.000 122.737 7.070 0.000 70.265 Approx polarizability: 87.613 0.000 117.866 8.108 0.000 51.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.1928 -1.3889 -1.3121 -0.0047 0.2313 1.0608 Low frequencies --- 2.2008 60.8556 123.8673 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3337702 16.5303831 8.9835220 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.1928 60.8556 123.8673 Red. masses -- 7.0435 4.4894 7.1642 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8971 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.07 -0.16 0.09 -0.04 0.12 0.15 0.06 -0.03 2 6 0.32 0.07 -0.16 -0.09 -0.04 -0.12 -0.15 0.06 0.03 3 6 -0.05 0.09 -0.05 -0.04 0.10 -0.07 -0.08 0.15 0.02 4 6 -0.05 -0.09 -0.05 0.04 0.10 0.07 0.08 0.15 -0.02 5 1 0.04 -0.02 -0.05 0.16 -0.04 0.22 0.30 0.04 -0.05 6 1 0.04 0.02 -0.05 -0.16 -0.04 -0.22 -0.30 0.04 0.05 7 1 -0.18 -0.05 0.18 -0.07 0.20 -0.13 -0.15 0.21 0.04 8 1 -0.18 0.05 0.18 0.07 0.20 0.13 0.15 0.21 -0.04 9 6 -0.25 -0.13 0.23 0.01 -0.03 0.03 0.01 -0.18 0.06 10 1 0.28 0.12 -0.21 0.07 -0.07 0.04 0.00 -0.26 0.13 11 6 -0.25 0.13 0.23 -0.01 -0.03 -0.03 -0.01 -0.18 -0.06 12 1 0.28 -0.12 -0.21 -0.07 -0.07 -0.04 0.00 -0.26 -0.13 13 6 -0.02 0.00 -0.01 0.00 0.04 0.09 0.11 -0.07 0.00 14 6 -0.02 0.00 -0.01 0.00 0.04 -0.09 -0.11 -0.07 0.00 15 8 0.01 0.00 0.00 0.01 0.07 -0.19 -0.33 -0.01 0.11 16 8 0.01 0.00 0.00 -0.01 0.07 0.19 0.33 -0.01 -0.11 17 8 -0.01 0.00 -0.03 0.00 0.08 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.10 -0.18 0.05 0.04 0.04 0.00 19 1 -0.07 0.03 -0.08 0.19 -0.15 0.12 0.02 0.09 -0.05 20 1 -0.02 -0.01 0.08 0.16 -0.33 0.02 0.05 -0.02 0.06 21 6 0.00 0.00 0.00 -0.10 -0.18 -0.05 -0.04 0.04 0.00 22 1 -0.07 -0.03 -0.08 -0.19 -0.15 -0.12 -0.02 0.09 0.05 23 1 -0.02 0.01 0.08 -0.16 -0.33 -0.02 -0.05 -0.02 -0.06 4 5 6 A A A Frequencies -- 139.2149 167.4997 218.9233 Red. masses -- 8.3667 14.3974 4.4335 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1511 0.3660 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 -0.15 2 6 -0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 0.15 3 6 -0.10 0.00 -0.06 -0.05 0.00 -0.03 -0.08 -0.09 0.07 4 6 -0.10 0.00 -0.06 -0.05 0.00 -0.03 0.08 -0.09 -0.07 5 1 -0.18 0.00 0.04 -0.08 0.00 0.01 0.17 -0.10 -0.16 6 1 -0.18 0.00 0.04 -0.08 0.00 0.01 -0.17 -0.10 0.16 7 1 -0.05 0.00 -0.10 -0.03 0.00 -0.05 -0.13 -0.09 0.10 8 1 -0.05 0.00 -0.10 -0.03 0.00 -0.05 0.13 -0.09 -0.10 9 6 -0.03 0.00 0.20 -0.01 0.00 0.09 -0.01 0.10 0.00 10 1 -0.04 0.01 0.20 -0.05 0.00 0.10 -0.15 0.09 0.07 11 6 -0.03 0.00 0.20 -0.01 0.00 0.09 0.01 0.10 0.00 12 1 -0.04 -0.01 0.20 -0.05 0.00 0.10 0.15 0.09 -0.07 13 6 0.11 0.00 0.03 0.11 0.00 -0.06 -0.04 0.07 -0.03 14 6 0.11 0.00 0.03 0.11 0.00 -0.06 0.04 0.07 0.03 15 8 0.29 -0.01 -0.19 -0.14 0.00 0.29 0.04 0.05 0.08 16 8 0.29 0.01 -0.19 -0.14 0.00 0.29 -0.04 0.05 -0.08 17 8 0.14 0.00 0.00 0.52 0.00 -0.59 0.00 0.04 0.00 18 6 -0.24 0.00 0.04 -0.10 0.00 0.01 0.14 -0.04 -0.10 19 1 -0.26 0.01 0.02 -0.10 0.00 0.00 0.24 0.18 -0.11 20 1 -0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 -0.16 21 6 -0.24 0.00 0.04 -0.10 0.00 0.01 -0.14 -0.04 0.10 22 1 -0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 0.18 0.11 23 1 -0.24 0.01 0.05 -0.10 0.00 0.00 -0.22 -0.20 0.16 7 8 9 A A A Frequencies -- 234.7603 257.8345 359.4502 Red. masses -- 3.8325 1.9110 3.0031 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3482 0.1318 2.8088 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 2 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 3 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 4 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 5 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 6 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 7 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 8 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 9 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 10 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 11 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 12 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 13 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.06 14 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.06 15 8 -0.06 0.02 -0.07 -0.03 -0.01 0.03 0.03 -0.02 0.03 16 8 -0.06 -0.02 -0.07 0.03 -0.01 -0.03 0.03 0.02 0.03 17 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 18 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 19 1 -0.23 0.01 0.05 0.41 0.20 0.14 -0.33 0.01 -0.12 20 1 -0.15 -0.01 0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 21 6 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 22 1 -0.23 -0.01 0.05 -0.41 0.20 -0.14 -0.33 -0.01 -0.12 23 1 -0.15 0.01 0.27 -0.27 -0.11 0.28 -0.20 0.00 0.24 10 11 12 A A A Frequencies -- 390.6284 446.5999 500.8205 Red. masses -- 11.0337 7.0441 2.1240 Frc consts -- 0.9920 0.8278 0.3139 IR Inten -- 19.5837 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 2 6 0.04 0.01 -0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 3 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 4 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 5 1 0.12 -0.03 -0.10 -0.02 -0.01 0.05 -0.10 0.03 0.08 6 1 0.12 0.03 -0.10 0.02 -0.01 -0.05 0.10 0.03 -0.08 7 1 -0.15 0.00 0.13 -0.14 -0.04 0.18 -0.42 -0.06 0.40 8 1 -0.15 0.00 0.13 0.14 -0.04 -0.18 0.42 -0.06 -0.40 9 6 0.16 0.02 0.10 -0.21 -0.02 0.29 0.00 0.01 -0.04 10 1 0.20 -0.02 0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 11 6 0.16 -0.02 0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 12 1 0.20 0.02 0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 13 6 0.13 0.01 0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04 14 6 0.13 -0.01 0.12 0.14 0.07 -0.26 -0.01 -0.02 0.04 15 8 -0.31 0.28 -0.25 0.02 -0.01 0.15 -0.02 0.01 -0.03 16 8 -0.31 -0.28 -0.25 -0.02 -0.01 -0.15 0.02 0.01 0.03 17 8 0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 18 6 -0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 19 1 -0.10 -0.01 -0.08 -0.04 -0.14 0.04 0.17 0.01 0.16 20 1 -0.06 0.01 0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 21 6 -0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 22 1 -0.10 0.01 -0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 23 1 -0.06 -0.01 0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 13 14 15 A A A Frequencies -- 554.9207 581.9276 601.5121 Red. masses -- 6.2301 5.5740 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4597 0.4703 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 -0.10 0.07 -0.12 0.03 0.31 -0.04 2 6 -0.01 0.00 -0.03 0.10 0.07 0.12 0.03 -0.31 -0.04 3 6 -0.05 -0.02 0.00 0.12 0.18 0.16 0.14 -0.02 0.16 4 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 0.14 0.02 0.16 5 1 0.01 -0.01 -0.02 0.01 0.07 0.10 0.03 0.30 -0.06 6 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 0.03 -0.30 -0.06 7 1 -0.15 0.00 0.08 0.19 0.03 0.21 -0.03 0.19 0.13 8 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 -0.03 -0.19 0.13 9 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 -0.04 0.01 0.04 10 1 0.35 -0.34 0.10 0.04 -0.03 0.00 -0.03 0.00 0.04 11 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 -0.04 -0.01 0.04 12 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 -0.03 0.00 0.04 13 6 0.23 0.13 0.06 0.07 0.01 -0.03 -0.09 0.00 0.09 14 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 -0.09 0.00 0.09 15 8 0.18 -0.10 0.10 0.02 -0.02 0.00 0.02 -0.01 -0.02 16 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 0.02 0.01 -0.02 17 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 -0.07 18 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 -0.05 0.03 -0.18 19 1 0.05 0.05 0.07 0.01 -0.14 -0.19 -0.22 -0.13 -0.24 20 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 -0.12 -0.02 0.08 21 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 -0.05 -0.03 -0.18 22 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 -0.22 0.13 -0.24 23 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 -0.12 0.02 0.08 16 17 18 A A A Frequencies -- 674.2429 698.0949 734.5366 Red. masses -- 6.7830 12.1762 6.0656 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2673 0.8738 4.8199 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 -0.02 2 6 0.02 0.13 -0.02 -0.01 0.02 0.00 -0.04 0.00 0.02 3 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 4 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 5 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 -0.12 0.04 0.10 6 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 0.12 0.04 -0.10 7 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 -0.03 0.00 0.03 8 1 0.07 0.06 -0.07 -0.02 0.01 0.01 0.03 0.00 -0.03 9 6 0.05 0.03 -0.09 0.11 -0.03 0.05 0.23 0.20 -0.07 10 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 0.42 0.22 -0.16 11 6 0.05 -0.03 -0.09 0.11 0.03 0.05 -0.23 0.20 0.07 12 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 -0.42 0.22 0.16 13 6 -0.27 0.03 0.33 -0.05 -0.39 0.04 -0.09 -0.06 0.30 14 6 -0.27 -0.03 0.33 -0.05 0.39 0.04 0.09 -0.06 -0.30 15 8 0.05 -0.05 -0.08 0.13 0.37 0.07 -0.09 -0.11 0.02 16 8 0.05 0.05 -0.08 0.13 -0.37 0.07 0.09 -0.11 -0.02 17 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 -0.03 0.00 18 6 0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 19 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 20 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 21 6 0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 22 1 -0.05 0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 23 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 19 20 21 A A A Frequencies -- 771.5549 802.3414 819.7734 Red. masses -- 5.8259 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5753 72.0889 0.3781 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 2 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 3 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 4 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 5 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 6 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 7 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.03 0.04 8 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.03 0.04 9 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 10 1 -0.24 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 11 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 12 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 13 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 14 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 15 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 19 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 20 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 21 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 22 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 23 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 22 23 24 A A A Frequencies -- 877.5842 891.9308 971.0804 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2851 13.6386 1.0185 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 2 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 3 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 4 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 5 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 6 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 7 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 8 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 9 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 10 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 11 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 12 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 13 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 14 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 15 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 19 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 20 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 21 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 22 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 23 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 25 26 27 A A A Frequencies -- 976.7599 984.8494 996.8591 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7323 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 2 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 3 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 4 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 5 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 6 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 7 1 -0.20 0.00 0.13 0.41 0.04 -0.39 0.02 -0.11 -0.11 8 1 -0.20 0.00 0.14 -0.41 0.04 0.39 -0.02 -0.11 0.11 9 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 10 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 11 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 12 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 13 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 14 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 15 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 19 1 -0.03 -0.15 0.06 0.03 0.01 0.04 0.08 -0.14 0.13 20 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 21 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 22 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 23 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 28 29 30 A A A Frequencies -- 1059.1427 1063.8559 1068.9945 Red. masses -- 1.6383 2.0732 2.1180 Frc consts -- 1.0828 1.3825 1.4260 IR Inten -- 0.0559 1.9137 19.0313 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.03 0.01 0.06 -0.07 -0.01 0.02 0.00 2 6 -0.06 -0.03 0.03 0.01 -0.06 -0.07 0.01 0.02 0.00 3 6 -0.02 0.00 -0.05 -0.01 0.02 -0.02 0.00 0.00 0.02 4 6 0.02 0.00 0.05 -0.01 -0.02 -0.02 0.00 0.00 -0.02 5 1 -0.17 0.03 0.17 -0.30 0.08 -0.41 0.06 0.00 -0.06 6 1 0.17 0.03 -0.17 -0.30 -0.08 -0.41 -0.06 0.00 0.06 7 1 -0.13 0.15 -0.07 -0.06 0.16 -0.09 0.08 -0.08 0.02 8 1 0.13 0.15 0.07 -0.06 -0.16 -0.09 -0.08 -0.08 -0.02 9 6 0.00 0.00 0.04 -0.01 -0.01 -0.03 0.08 0.03 0.08 10 1 0.22 -0.03 -0.04 -0.12 -0.17 0.15 0.46 -0.38 0.23 11 6 0.00 0.00 -0.04 -0.01 0.01 -0.03 -0.08 0.03 -0.08 12 1 -0.22 -0.03 0.04 -0.12 0.17 0.15 -0.46 -0.38 -0.23 13 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.03 0.03 -0.05 14 6 0.00 0.00 0.02 0.00 0.01 0.01 0.03 0.03 0.05 15 8 0.00 0.01 0.00 0.01 0.02 0.00 0.01 0.07 0.00 16 8 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 0.07 0.00 17 8 0.00 -0.03 0.00 0.01 0.00 0.01 0.00 -0.18 0.00 18 6 -0.13 0.00 -0.02 0.03 0.14 0.12 0.03 0.00 0.02 19 1 0.21 0.04 0.24 0.04 0.18 0.08 -0.03 -0.03 -0.02 20 1 -0.01 0.11 -0.45 0.01 0.18 0.08 0.01 -0.07 0.14 21 6 0.13 0.00 0.02 0.03 -0.14 0.12 -0.03 0.00 -0.02 22 1 -0.21 0.04 -0.24 0.04 -0.18 0.08 0.03 -0.03 0.02 23 1 0.01 0.11 0.45 0.01 -0.18 0.08 -0.01 -0.07 -0.14 31 32 33 A A A Frequencies -- 1095.9799 1099.5857 1101.8408 Red. masses -- 1.1732 5.1428 1.6994 Frc consts -- 0.8303 3.6636 1.2156 IR Inten -- 3.2124 2.8593 9.3833 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 2 6 0.01 0.01 -0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 3 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 5 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 -0.15 0.11 -0.02 6 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 0.15 0.11 0.02 7 1 0.01 0.00 -0.01 0.01 0.03 -0.02 0.15 -0.36 0.20 8 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.20 9 6 0.05 0.03 0.03 0.23 0.01 0.20 -0.04 -0.02 0.01 10 1 -0.32 0.56 -0.22 0.36 -0.22 0.33 0.11 0.09 -0.14 11 6 0.05 -0.03 0.03 0.23 -0.01 0.20 0.04 -0.02 -0.01 12 1 -0.32 -0.56 -0.22 0.36 0.22 0.33 -0.11 0.09 0.14 13 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 -0.01 0.00 14 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 -0.01 0.00 15 8 -0.01 -0.03 -0.01 -0.06 -0.13 -0.04 0.00 -0.01 0.00 16 8 -0.01 0.03 -0.01 -0.06 0.13 -0.04 0.00 -0.01 0.00 17 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 0.03 0.00 18 6 0.00 0.02 0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 19 1 -0.01 0.11 -0.04 0.00 0.10 -0.04 0.12 -0.17 0.27 20 1 0.02 -0.03 0.03 0.01 0.00 0.01 0.07 -0.26 0.12 21 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 22 1 -0.01 -0.11 -0.04 0.00 -0.10 -0.04 -0.12 -0.17 -0.27 23 1 0.02 0.03 0.03 0.01 0.00 0.01 -0.07 -0.26 -0.12 34 35 36 A A A Frequencies -- 1160.6179 1167.5001 1182.3577 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3472 3.2309 0.6745 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 0.01 0.00 -0.01 0.02 0.04 -0.04 2 6 0.03 0.03 -0.01 -0.01 0.00 0.01 0.02 -0.04 -0.04 3 6 0.03 0.03 0.03 0.00 0.01 0.00 -0.04 -0.02 -0.03 4 6 0.03 -0.03 0.03 0.00 0.01 0.00 -0.04 0.02 -0.03 5 1 -0.12 -0.02 -0.08 -0.06 0.00 -0.12 0.20 0.05 0.38 6 1 -0.12 0.02 -0.08 0.06 0.00 0.12 0.20 -0.05 0.38 7 1 0.03 0.01 0.04 -0.01 0.03 -0.01 -0.21 0.41 -0.22 8 1 0.03 -0.01 0.04 0.01 0.03 0.01 -0.21 -0.41 -0.22 9 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 10 1 -0.09 0.03 0.01 0.02 0.00 -0.01 -0.08 0.03 0.02 11 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 12 1 -0.09 -0.03 0.01 -0.02 0.00 0.01 -0.08 -0.03 0.02 13 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 18 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 0.01 -0.02 0.05 19 1 0.09 -0.38 0.29 0.01 -0.51 0.17 0.05 -0.10 0.12 20 1 -0.09 0.35 -0.30 -0.07 0.41 -0.08 -0.02 0.08 0.01 21 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 0.01 0.02 0.05 22 1 0.09 0.38 0.29 -0.01 -0.51 -0.17 0.05 0.10 0.12 23 1 -0.09 -0.35 -0.30 0.07 0.41 0.08 -0.02 -0.08 0.01 37 38 39 A A A Frequencies -- 1198.6991 1203.0920 1208.2656 Red. masses -- 1.4780 1.5013 2.0265 Frc consts -- 1.2512 1.2803 1.7431 IR Inten -- 92.1113 0.8587 162.6352 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.03 -0.09 0.02 0.02 0.01 0.01 2 6 -0.01 0.01 -0.02 -0.03 0.09 0.02 -0.02 0.01 -0.01 3 6 0.00 -0.02 -0.01 0.07 0.05 0.04 0.00 -0.01 -0.01 4 6 0.00 -0.02 0.01 0.07 -0.05 0.04 0.00 -0.01 0.01 5 1 0.31 0.01 0.47 -0.11 -0.10 -0.22 0.25 0.01 0.42 6 1 -0.31 0.01 -0.47 -0.11 0.10 -0.22 -0.25 0.01 -0.42 7 1 0.11 -0.27 0.09 -0.21 0.55 -0.10 0.10 -0.26 0.09 8 1 -0.11 -0.27 -0.09 -0.21 -0.55 -0.10 -0.10 -0.26 -0.09 9 6 0.01 0.02 0.02 -0.02 0.01 0.00 -0.01 -0.03 -0.02 10 1 0.11 -0.12 0.08 0.07 -0.01 -0.03 -0.21 0.21 -0.11 11 6 -0.01 0.02 -0.02 -0.02 -0.01 0.00 0.01 -0.03 0.02 12 1 -0.11 -0.12 -0.08 0.07 0.01 -0.03 0.21 0.21 0.11 13 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 0.10 0.07 14 6 0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 0.10 -0.07 15 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 16 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 17 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 -0.18 0.00 18 6 0.01 0.01 -0.01 0.00 -0.04 -0.03 0.01 0.01 -0.01 19 1 -0.01 0.04 -0.04 -0.07 0.10 -0.15 0.01 -0.02 0.01 20 1 -0.03 0.18 -0.06 0.01 -0.06 -0.04 -0.04 0.19 -0.07 21 6 -0.01 0.01 0.01 0.00 0.04 -0.03 -0.01 0.01 0.01 22 1 0.01 0.04 0.04 -0.07 -0.10 -0.15 -0.01 -0.02 -0.01 23 1 0.03 0.18 0.06 0.01 0.06 -0.04 0.04 0.19 0.07 40 41 42 A A A Frequencies -- 1242.7586 1303.9939 1335.8898 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2018 0.0541 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 2 6 0.01 -0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 3 6 -0.02 0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 4 6 -0.02 -0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 5 1 -0.12 0.01 -0.23 0.03 0.00 0.00 0.20 0.02 0.31 6 1 -0.12 -0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 7 1 -0.03 0.04 -0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 8 1 -0.03 -0.04 -0.04 0.03 0.07 0.02 0.18 0.39 0.14 9 6 0.01 -0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 10 1 -0.05 0.00 0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 11 6 0.01 0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 12 1 -0.05 0.00 0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 13 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 19 1 0.07 -0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 20 1 0.06 -0.40 0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 21 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 22 1 0.07 0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 23 1 0.06 0.40 0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 43 44 45 A A A Frequencies -- 1391.5390 1401.5410 1409.4236 Red. masses -- 8.1498 1.1166 3.5019 Frc consts -- 9.2980 1.2923 4.0986 IR Inten -- 220.4127 5.3843 1.5326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 -0.01 -0.09 0.04 2 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.09 0.04 3 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 0.01 4 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 0.01 5 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 0.14 -0.07 0.35 6 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 0.14 0.07 0.35 7 1 0.00 0.00 0.02 0.03 -0.06 0.02 -0.04 0.11 0.01 8 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 -0.04 -0.11 0.01 9 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 0.01 0.01 -0.02 11 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 0.01 -0.01 -0.02 13 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.02 -0.01 0.01 0.06 0.03 -0.03 0.29 -0.12 19 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 0.07 -0.19 0.19 20 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 0.05 -0.27 0.27 21 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 -0.03 -0.29 -0.12 22 1 0.10 -0.08 0.05 0.35 -0.25 0.19 0.07 0.19 0.19 23 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 0.05 0.27 0.27 46 47 48 A A A Frequencies -- 1415.1974 1442.3963 1470.7317 Red. masses -- 1.1212 2.2877 6.0532 Frc consts -- 1.3230 2.8042 7.7144 IR Inten -- 3.2348 2.8755 95.6585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 0.08 -0.08 -0.02 -0.06 -0.18 2 6 0.00 0.01 0.00 0.02 0.08 0.08 -0.02 0.06 -0.18 3 6 0.01 0.01 0.01 0.03 -0.05 0.02 0.07 -0.15 0.06 4 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 0.07 0.15 0.06 5 1 0.00 -0.01 -0.01 0.05 0.07 0.02 -0.13 -0.01 0.11 6 1 0.00 0.01 -0.01 -0.05 0.07 -0.02 -0.13 0.01 0.11 7 1 0.01 0.00 0.01 -0.11 0.23 -0.07 -0.01 -0.06 0.06 8 1 0.01 0.00 0.01 0.11 0.23 0.07 -0.01 0.06 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 10 1 0.02 -0.01 0.01 0.02 0.00 -0.01 0.37 0.07 0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 12 1 0.02 0.01 0.01 -0.02 0.00 0.01 0.37 -0.07 0.07 13 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 14 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 17 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 0.01 0.06 19 1 0.35 0.25 0.19 -0.15 0.28 -0.23 0.04 -0.19 0.17 20 1 -0.23 0.24 0.40 0.02 0.33 -0.32 0.02 -0.11 0.08 21 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 -0.01 0.06 22 1 0.35 -0.25 0.19 0.15 0.28 0.23 0.04 0.19 0.17 23 1 -0.23 -0.24 0.40 -0.02 0.33 0.32 0.02 0.11 0.08 49 50 51 A A A Frequencies -- 1544.1332 1665.6955 1691.7633 Red. masses -- 4.5785 9.5867 8.3909 Frc consts -- 6.4320 15.6716 14.1494 IR Inten -- 1.9070 14.3370 17.1335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 0.26 0.13 0.31 2 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 -0.26 0.13 -0.31 3 6 0.09 0.23 0.08 -0.14 0.44 -0.12 0.25 -0.19 0.23 4 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 -0.25 -0.19 -0.23 5 1 0.25 -0.05 0.29 0.10 0.10 0.08 -0.04 0.15 -0.13 6 1 0.25 0.05 0.29 0.10 -0.10 0.08 0.04 0.15 0.13 7 1 0.26 -0.15 0.23 0.08 0.02 0.00 -0.02 0.31 0.03 8 1 0.26 0.15 0.23 0.08 -0.02 0.00 0.02 0.31 -0.03 9 6 0.01 -0.07 0.00 0.01 0.33 -0.03 -0.01 0.00 0.01 10 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 -0.01 0.00 0.00 11 6 0.01 0.07 0.00 0.01 -0.33 -0.03 0.01 0.00 -0.01 12 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 0.01 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 -0.03 0.01 -0.08 19 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 -0.03 0.01 -0.04 20 1 0.03 -0.12 0.13 0.01 0.08 -0.11 0.01 0.05 -0.15 21 6 0.03 0.03 0.08 0.00 0.02 -0.03 0.03 0.01 0.08 22 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 0.03 0.01 0.04 23 1 0.03 0.12 0.13 0.01 -0.08 -0.11 -0.01 0.05 0.15 52 53 54 A A A Frequencies -- 2098.6469 2176.0243 2980.7302 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3484 202.3297 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 7 1 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 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 10 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 11 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 12 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 13 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 14 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 15 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 16 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 19 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 -0.18 -0.38 20 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.40 0.16 0.14 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 22 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 -0.18 0.38 23 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.40 0.16 -0.14 55 56 57 A A A Frequencies -- 3003.4051 3071.9411 3073.1780 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0989 11.7112 4.7067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.06 0.00 -0.02 0.02 0.02 0.03 -0.01 -0.03 -0.03 19 1 -0.34 0.19 0.39 0.30 -0.13 -0.30 -0.31 0.14 0.31 20 1 -0.38 -0.16 -0.14 -0.50 -0.18 -0.14 0.49 0.18 0.13 21 6 0.06 0.00 -0.02 0.02 -0.02 0.03 0.01 -0.03 0.03 22 1 -0.34 -0.19 0.39 0.30 0.13 -0.30 0.31 0.14 -0.31 23 1 -0.38 0.16 -0.14 -0.50 0.18 -0.14 -0.49 0.18 -0.13 58 59 60 A A A Frequencies -- 3165.2084 3166.3759 3186.6602 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6936 4.6756 32.5312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 2 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 4 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.03 0.04 5 1 0.10 0.68 -0.07 0.10 0.68 -0.07 0.02 0.11 -0.01 6 1 -0.10 0.69 0.07 0.10 -0.68 -0.07 -0.02 0.11 0.01 7 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 0.39 0.35 0.46 8 1 0.06 -0.06 0.07 0.08 -0.08 0.10 -0.39 0.35 -0.46 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8604 3224.5048 3230.6008 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2448 46.3273 82.8251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 6 1 -0.02 0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 7 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 8 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 9 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 10 1 -0.01 -0.02 -0.02 0.24 0.41 0.52 0.23 0.41 0.52 11 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 12 1 -0.01 0.02 -0.02 -0.24 0.41 -0.52 0.23 -0.41 0.52 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.199972048.832562672.03641 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88086 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.6 (Joules/Mol) 116.27787 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.22 200.30 240.99 314.98 (Kelvin) 337.77 370.97 517.17 562.03 642.56 720.57 798.41 837.26 865.44 970.08 1004.40 1056.83 1110.09 1154.39 1179.47 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.65 1538.04 1576.87 1582.06 1585.30 1669.87 1679.77 1701.15 1724.66 1730.98 1738.42 1788.05 1876.15 1922.05 2002.11 2016.50 2027.84 2036.15 2075.28 2116.05 2221.66 2396.56 2434.07 3019.48 3130.81 4288.60 4321.22 4419.83 4421.61 4554.02 4555.70 4584.89 4599.56 4639.34 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165087D-68 -68.782288 -158.377071 Total V=0 0.281761D+17 16.449881 37.877250 Vib (Bot) 0.173525D-82 -82.760638 -190.563411 Vib (Bot) 1 0.339299D+01 0.530582 1.221711 Vib (Bot) 2 0.164831D+01 0.217039 0.499751 Vib (Bot) 3 0.146090D+01 0.164620 0.379051 Vib (Bot) 4 0.120412D+01 0.080669 0.185747 Vib (Bot) 5 0.903937D+00 -0.043862 -0.100995 Vib (Bot) 6 0.837214D+00 -0.077163 -0.177675 Vib (Bot) 7 0.754119D+00 -0.122560 -0.282205 Vib (Bot) 8 0.510106D+00 -0.292340 -0.673137 Vib (Bot) 9 0.459389D+00 -0.337819 -0.777858 Vib (Bot) 10 0.385042D+00 -0.414492 -0.954404 Vib (Bot) 11 0.327929D+00 -0.484221 -1.114959 Vib (Bot) 12 0.281464D+00 -0.550577 -1.267750 Vib (Bot) 13 0.261352D+00 -0.582774 -1.341887 Vib (Bot) 14 0.247855D+00 -0.605803 -1.394913 Vib (V=0) 0.296163D+03 2.471531 5.690910 Vib (V=0) 1 0.392963D+01 0.594352 1.368545 Vib (V=0) 2 0.222248D+01 0.346837 0.798622 Vib (V=0) 3 0.204409D+01 0.310501 0.714954 Vib (V=0) 4 0.180380D+01 0.256189 0.589897 Vib (V=0) 5 0.153301D+01 0.185544 0.427231 Vib (V=0) 6 0.147516D+01 0.168838 0.388763 Vib (V=0) 7 0.140482D+01 0.147620 0.339908 Vib (V=0) 8 0.121429D+01 0.084322 0.194158 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113108D+01 0.053492 0.123170 Vib (V=0) 11 0.109794D+01 0.040580 0.093439 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106419D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008034 13.834010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000151 -0.000000180 0.000000249 2 6 -0.000000506 0.000000452 -0.000000044 3 6 0.000000282 -0.000000109 0.000000295 4 6 0.000000203 -0.000000082 0.000000009 5 1 -0.000000044 0.000000043 0.000000010 6 1 0.000000042 -0.000000016 -0.000000035 7 1 0.000000068 -0.000000096 -0.000000073 8 1 -0.000000042 0.000000022 0.000000051 9 6 0.000000199 -0.000000009 0.000000026 10 1 -0.000000132 -0.000000130 -0.000000134 11 6 -0.000000190 -0.000000048 0.000000055 12 1 0.000000064 0.000000070 -0.000000107 13 6 0.000000222 -0.000000013 0.000000097 14 6 0.000000375 0.000000078 0.000000026 15 8 -0.000000363 -0.000000319 0.000000085 16 8 0.000000137 0.000000331 -0.000000245 17 8 -0.000000308 -0.000000082 0.000000053 18 6 0.000000033 0.000000113 -0.000000050 19 1 -0.000000062 0.000000037 -0.000000119 20 1 -0.000000021 -0.000000096 -0.000000013 21 6 0.000000290 -0.000000034 -0.000000189 22 1 -0.000000088 0.000000072 -0.000000035 23 1 -0.000000008 -0.000000003 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000506 RMS 0.000000167 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000485 RMS 0.000000097 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 --- -0.13531 0.00246 0.00600 0.00991 0.01044 Eigenvalues --- 0.01136 0.01274 0.01352 0.01774 0.01858 Eigenvalues --- 0.01995 0.02435 0.02513 0.02943 0.03385 Eigenvalues --- 0.03680 0.03754 0.03954 0.04211 0.04505 Eigenvalues --- 0.05356 0.05660 0.06376 0.07004 0.07662 Eigenvalues --- 0.07821 0.08155 0.08283 0.08382 0.09650 Eigenvalues --- 0.10614 0.11133 0.11626 0.12769 0.15493 Eigenvalues --- 0.17144 0.17607 0.19898 0.24022 0.28487 Eigenvalues --- 0.31428 0.31457 0.31858 0.32138 0.33200 Eigenvalues --- 0.33943 0.35163 0.35362 0.36242 0.36304 Eigenvalues --- 0.36939 0.39618 0.39837 0.40351 0.41349 Eigenvalues --- 0.43057 0.45039 0.53549 0.55757 0.62624 Eigenvalues --- 0.70347 1.17545 1.18729 Eigenvectors required to have negative eigenvalues: R3 R7 A22 A26 R13 1 0.33312 0.33312 0.28464 0.28464 -0.21736 D45 D44 D51 D41 R9 1 0.19930 -0.19930 -0.19609 0.19608 0.17618 Angle between quadratic step and forces= 73.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R3 4.57969 0.00000 0.00000 0.00000 0.00000 4.57969 R4 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R5 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.57968 0.00000 0.00000 0.00000 0.00000 4.57969 R8 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R9 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R10 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R13 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R14 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R15 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R16 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R17 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R18 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R19 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R20 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R23 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R24 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R25 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A1 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A2 1.44800 0.00000 0.00000 0.00000 0.00000 1.44800 A3 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A4 1.41699 0.00000 0.00000 0.00000 0.00000 1.41699 A5 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A6 2.20233 0.00000 0.00000 0.00000 0.00000 2.20233 A7 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A8 1.44800 0.00000 0.00000 0.00000 0.00000 1.44800 A9 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A10 1.41699 0.00000 0.00000 0.00000 0.00000 1.41699 A11 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A12 2.20233 0.00000 0.00000 0.00000 0.00000 2.20233 A13 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A14 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A15 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A18 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A19 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A20 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A21 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A22 1.10968 0.00000 0.00000 0.00000 0.00000 1.10968 A23 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A24 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A25 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A26 1.10968 0.00000 0.00000 0.00000 0.00000 1.10968 A27 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A28 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A29 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A30 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A31 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A32 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A33 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A34 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A35 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A36 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A37 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A38 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A39 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A40 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A41 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A42 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A43 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A44 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A45 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 D1 2.94904 0.00000 0.00000 0.00000 0.00000 2.94904 D2 -0.02342 0.00000 0.00000 0.00000 0.00000 -0.02342 D3 1.63276 0.00000 0.00000 0.00000 0.00000 1.63276 D4 -1.33971 0.00000 0.00000 0.00000 0.00000 -1.33971 D5 -0.59968 0.00000 0.00000 0.00000 0.00000 -0.59968 D6 2.71105 0.00000 0.00000 0.00000 0.00000 2.71104 D7 -1.92943 0.00000 0.00000 0.00000 0.00000 -1.92942 D8 2.21684 0.00000 0.00000 0.00000 0.00000 2.21684 D9 0.19778 0.00000 0.00000 0.00000 0.00000 0.19778 D10 -1.53274 0.00000 0.00000 0.00000 0.00000 -1.53274 D11 2.73730 0.00000 0.00000 0.00000 0.00000 2.73730 D12 0.57385 0.00000 0.00000 0.00000 0.00000 0.57385 D13 1.21991 0.00000 0.00000 0.00000 0.00000 1.21990 D14 -0.79324 0.00000 0.00000 0.00000 0.00000 -0.79324 D15 -2.95668 0.00000 0.00000 0.00000 0.00000 -2.95669 D16 2.93478 0.00000 0.00000 0.00000 0.00000 2.93477 D17 0.92163 0.00000 0.00000 0.00000 0.00000 0.92163 D18 -1.24181 0.00000 0.00000 0.00000 0.00000 -1.24182 D19 -2.94904 0.00000 0.00000 0.00000 0.00000 -2.94904 D20 0.02342 0.00000 0.00000 0.00000 0.00000 0.02342 D21 -1.63275 0.00000 0.00000 0.00000 0.00000 -1.63276 D22 1.33971 0.00000 0.00000 0.00000 0.00000 1.33971 D23 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D24 -2.71104 0.00000 0.00000 0.00000 0.00000 -2.71104 D25 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 D26 -2.21684 0.00000 0.00000 0.00000 0.00000 -2.21684 D27 -0.19778 0.00000 0.00000 0.00000 0.00000 -0.19778 D28 -0.57385 0.00000 0.00000 0.00000 0.00000 -0.57385 D29 1.53275 0.00000 0.00000 0.00000 0.00000 1.53274 D30 -2.73729 0.00000 0.00000 0.00000 0.00000 -2.73730 D31 2.95669 0.00000 0.00000 0.00000 0.00000 2.95669 D32 -1.21990 0.00000 0.00000 0.00000 0.00000 -1.21991 D33 0.79324 0.00000 0.00000 0.00000 0.00000 0.79324 D34 1.24182 0.00000 0.00000 0.00000 0.00000 1.24182 D35 -2.93477 0.00000 0.00000 0.00000 0.00000 -2.93477 D36 -0.92163 0.00000 0.00000 0.00000 0.00000 -0.92163 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.97312 0.00000 0.00000 0.00000 0.00000 2.97312 D39 -2.97312 0.00000 0.00000 0.00000 0.00000 -2.97312 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.94506 0.00000 0.00000 0.00000 0.00000 -1.94506 D42 1.76125 0.00000 0.00000 0.00000 0.00000 1.76125 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -2.63797 0.00000 0.00000 0.00000 0.00000 -2.63797 D45 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -0.45709 0.00000 0.00000 0.00000 0.00000 -0.45709 D48 2.68159 0.00000 0.00000 0.00000 0.00000 2.68159 D49 -3.12875 0.00000 0.00000 0.00000 0.00000 -3.12875 D50 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D51 1.94505 0.00000 0.00000 0.00000 0.00000 1.94506 D52 -1.76125 0.00000 0.00000 0.00000 0.00000 -1.76125 D53 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D54 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D55 0.45709 0.00000 0.00000 0.00000 0.00000 0.45709 D56 -2.68159 0.00000 0.00000 0.00000 0.00000 -2.68159 D57 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01613 D58 3.12316 0.00000 0.00000 0.00000 0.00000 3.12316 D59 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D60 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -2.08839 0.00000 0.00000 0.00000 0.00000 -2.08838 D63 2.16553 0.00000 0.00000 0.00000 0.00000 2.16554 D64 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -2.02927 0.00000 0.00000 0.00000 0.00000 -2.02927 D67 -2.16554 0.00000 0.00000 0.00000 0.00000 -2.16554 D68 2.02926 0.00000 0.00000 0.00000 0.00000 2.02927 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000008 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-3.596279D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1022 -DE/DX = 0.0 ! ! R3 R(1,12) 2.4235 -DE/DX = 0.0 ! ! R4 R(1,18) 1.4898 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,10) 2.4235 -DE/DX = 0.0 ! ! R8 R(2,21) 1.4898 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3968 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0995 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0995 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R13 R(9,11) 1.4101 -DE/DX = 0.0 ! ! R14 R(9,13) 1.4882 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0926 -DE/DX = 0.0 ! ! R16 R(11,14) 1.4882 -DE/DX = 0.0 ! ! R17 R(13,16) 1.2205 -DE/DX = 0.0 ! ! R18 R(13,17) 1.4096 -DE/DX = 0.0 ! ! R19 R(14,15) 1.2205 -DE/DX = 0.0 ! ! R20 R(14,17) 1.4096 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1262 -DE/DX = 0.0 ! ! R22 R(18,20) 1.124 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5221 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1262 -DE/DX = 0.0 ! ! R25 R(21,23) 1.124 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.4824 -DE/DX = 0.0 ! ! A2 A(4,1,12) 82.9642 -DE/DX = 0.0 ! ! A3 A(4,1,18) 119.6948 -DE/DX = 0.0 ! ! A4 A(5,1,12) 81.1874 -DE/DX = 0.0 ! ! A5 A(5,1,18) 115.8572 -DE/DX = 0.0 ! ! A6 A(12,1,18) 126.1842 -DE/DX = 0.0 ! ! A7 A(3,2,6) 120.4823 -DE/DX = 0.0 ! ! A8 A(3,2,10) 82.9642 -DE/DX = 0.0 ! ! A9 A(3,2,21) 119.6948 -DE/DX = 0.0 ! ! A10 A(6,2,10) 81.1875 -DE/DX = 0.0 ! ! A11 A(6,2,21) 115.8572 -DE/DX = 0.0 ! ! A12 A(10,2,21) 126.1842 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.1163 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.7679 -DE/DX = 0.0 ! ! A15 A(4,3,7) 120.3949 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1163 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.7678 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.3949 -DE/DX = 0.0 ! ! A19 A(10,9,11) 125.9808 -DE/DX = 0.0 ! ! A20 A(10,9,13) 120.4102 -DE/DX = 0.0 ! ! A21 A(11,9,13) 106.9862 -DE/DX = 0.0 ! ! A22 A(2,10,9) 63.58 -DE/DX = 0.0 ! ! A23 A(9,11,12) 125.9807 -DE/DX = 0.0 ! ! A24 A(9,11,14) 106.9863 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.4102 -DE/DX = 0.0 ! ! A26 A(1,12,11) 63.58 -DE/DX = 0.0 ! ! A27 A(9,13,16) 134.8497 -DE/DX = 0.0 ! ! A28 A(9,13,17) 109.0508 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.0993 -DE/DX = 0.0 ! ! A30 A(11,14,15) 134.8497 -DE/DX = 0.0 ! ! A31 A(11,14,17) 109.0508 -DE/DX = 0.0 ! ! A32 A(15,14,17) 116.0993 -DE/DX = 0.0 ! ! A33 A(13,17,14) 107.9172 -DE/DX = 0.0 ! ! A34 A(1,18,19) 107.3149 -DE/DX = 0.0 ! ! A35 A(1,18,20) 110.246 -DE/DX = 0.0 ! ! A36 A(1,18,21) 113.5175 -DE/DX = 0.0 ! ! A37 A(19,18,20) 106.2854 -DE/DX = 0.0 ! ! A38 A(19,18,21) 109.1564 -DE/DX = 0.0 ! ! A39 A(20,18,21) 110.0255 -DE/DX = 0.0 ! ! A40 A(2,21,18) 113.5175 -DE/DX = 0.0 ! ! A41 A(2,21,22) 107.3149 -DE/DX = 0.0 ! ! A42 A(2,21,23) 110.246 -DE/DX = 0.0 ! ! A43 A(18,21,22) 109.1564 -DE/DX = 0.0 ! ! A44 A(18,21,23) 110.0254 -DE/DX = 0.0 ! ! A45 A(22,21,23) 106.2854 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 168.9677 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -1.3419 -DE/DX = 0.0 ! ! D3 D(12,1,4,3) 93.55 -DE/DX = 0.0 ! ! D4 D(12,1,4,8) -76.7595 -DE/DX = 0.0 ! ! D5 D(18,1,4,3) -34.359 -DE/DX = 0.0 ! ! D6 D(18,1,4,8) 155.3314 -DE/DX = 0.0 ! ! D7 D(4,1,12,11) -110.548 -DE/DX = 0.0 ! ! D8 D(5,1,12,11) 127.0157 -DE/DX = 0.0 ! ! D9 D(18,1,12,11) 11.3318 -DE/DX = 0.0 ! ! D10 D(4,1,18,19) -87.8197 -DE/DX = 0.0 ! ! D11 D(4,1,18,20) 156.8356 -DE/DX = 0.0 ! ! D12 D(4,1,18,21) 32.8792 -DE/DX = 0.0 ! ! D13 D(5,1,18,19) 69.8956 -DE/DX = 0.0 ! ! D14 D(5,1,18,20) -45.4491 -DE/DX = 0.0 ! ! D15 D(5,1,18,21) -169.4055 -DE/DX = 0.0 ! ! D16 D(12,1,18,19) 168.1503 -DE/DX = 0.0 ! ! D17 D(12,1,18,20) 52.8057 -DE/DX = 0.0 ! ! D18 D(12,1,18,21) -71.1508 -DE/DX = 0.0 ! ! D19 D(6,2,3,4) -168.9678 -DE/DX = 0.0 ! ! D20 D(6,2,3,7) 1.342 -DE/DX = 0.0 ! ! D21 D(10,2,3,4) -93.5499 -DE/DX = 0.0 ! ! D22 D(10,2,3,7) 76.7598 -DE/DX = 0.0 ! ! D23 D(21,2,3,4) 34.3591 -DE/DX = 0.0 ! ! D24 D(21,2,3,7) -155.3312 -DE/DX = 0.0 ! ! D25 D(3,2,10,9) 110.5479 -DE/DX = 0.0 ! ! D26 D(6,2,10,9) -127.0159 -DE/DX = 0.0 ! ! D27 D(21,2,10,9) -11.332 -DE/DX = 0.0 ! ! D28 D(3,2,21,18) -32.879 -DE/DX = 0.0 ! ! D29 D(3,2,21,22) 87.82 -DE/DX = 0.0 ! ! D30 D(3,2,21,23) -156.8353 -DE/DX = 0.0 ! ! D31 D(6,2,21,18) 169.4059 -DE/DX = 0.0 ! ! D32 D(6,2,21,22) -69.8951 -DE/DX = 0.0 ! ! D33 D(6,2,21,23) 45.4496 -DE/DX = 0.0 ! ! D34 D(10,2,21,18) 71.1511 -DE/DX = 0.0 ! ! D35 D(10,2,21,22) -168.15 -DE/DX = 0.0 ! ! D36 D(10,2,21,23) -52.8053 -DE/DX = 0.0 ! ! D37 D(2,3,4,1) -0.0001 -DE/DX = 0.0 ! ! D38 D(2,3,4,8) 170.347 -DE/DX = 0.0 ! ! D39 D(7,3,4,1) -170.3474 -DE/DX = 0.0 ! ! D40 D(7,3,4,8) -0.0003 -DE/DX = 0.0 ! ! D41 D(11,9,10,2) -111.4435 -DE/DX = 0.0 ! ! D42 D(13,9,10,2) 100.9121 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 0.0001 -DE/DX = 0.0 ! ! D44 D(10,9,11,14) -151.1447 -DE/DX = 0.0 ! ! D45 D(13,9,11,12) 151.1448 -DE/DX = 0.0 ! ! D46 D(13,9,11,14) 0.0 -DE/DX = 0.0 ! ! D47 D(10,9,13,16) -26.1893 -DE/DX = 0.0 ! ! D48 D(10,9,13,17) 153.6435 -DE/DX = 0.0 ! ! D49 D(11,9,13,16) -179.2643 -DE/DX = 0.0 ! ! D50 D(11,9,13,17) 0.5685 -DE/DX = 0.0 ! ! D51 D(9,11,12,1) 111.4434 -DE/DX = 0.0 ! ! D52 D(14,11,12,1) -100.9121 -DE/DX = 0.0 ! ! D53 D(9,11,14,15) 179.2642 -DE/DX = 0.0 ! ! D54 D(9,11,14,17) -0.5685 -DE/DX = 0.0 ! ! D55 D(12,11,14,15) 26.1891 -DE/DX = 0.0 ! ! D56 D(12,11,14,17) -153.6435 -DE/DX = 0.0 ! ! D57 D(9,13,17,14) -0.9241 -DE/DX = 0.0 ! ! D58 D(16,13,17,14) 178.9439 -DE/DX = 0.0 ! ! D59 D(11,14,17,13) 0.9241 -DE/DX = 0.0 ! ! D60 D(15,14,17,13) -178.9438 -DE/DX = 0.0 ! ! D61 D(1,18,21,2) -0.0002 -DE/DX = 0.0 ! ! D62 D(1,18,21,22) -119.6557 -DE/DX = 0.0 ! ! D63 D(1,18,21,23) 124.076 -DE/DX = 0.0 ! ! D64 D(19,18,21,2) 119.6553 -DE/DX = 0.0 ! ! D65 D(19,18,21,22) -0.0002 -DE/DX = 0.0 ! ! D66 D(19,18,21,23) -116.2686 -DE/DX = 0.0 ! ! D67 D(20,18,21,2) -124.0764 -DE/DX = 0.0 ! ! D68 D(20,18,21,22) 116.2681 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 10:49:38 2015.