Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4664. 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 09-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exo .chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.10111 0.23303 -1.2805 C 1.59678 0.36929 -1.29436 C 0.608 2.71113 -1.15433 C -0.42452 1.60143 -0.79779 H -0.18586 0.01074 -2.28704 H -0.28208 -0.52748 -0.63266 H -1.39062 1.7537 -1.23179 H -0.50131 1.62782 0.26913 C 1.95401 1.25526 -2.53144 H 2.99981 1.46524 -2.44708 C 1.1035 2.52168 -2.5656 H 1.63915 3.37774 -2.91938 H 0.15615 3.67032 -1.01053 H 2.0859 -0.57906 -1.37356 C 1.79623 2.48008 -0.19166 H 2.32945 3.26122 0.30874 C 2.06419 1.15145 -0.05213 H 2.5436 0.71268 0.7979 C 1.5151 0.56637 -3.82038 C 0.00907 2.21496 -3.58921 O 0.10621 0.86498 -4.09682 O 2.25082 -0.16331 -4.53442 O -0.83155 3.05798 -3.99696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5019 estimate D2E/DX2 ! ! R2 R(1,4) 1.5433 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(1,6) 1.07 estimate D2E/DX2 ! ! R5 R(2,9) 1.563 estimate D2E/DX2 ! ! R6 R(2,14) 1.07 estimate D2E/DX2 ! ! R7 R(2,17) 1.5406 estimate D2E/DX2 ! ! R8 R(3,4) 1.5571 estimate D2E/DX2 ! ! R9 R(3,11) 1.5077 estimate D2E/DX2 ! ! R10 R(3,13) 1.07 estimate D2E/DX2 ! ! R11 R(3,15) 1.5466 estimate D2E/DX2 ! ! R12 R(4,7) 1.07 estimate D2E/DX2 ! ! R13 R(4,8) 1.07 estimate D2E/DX2 ! ! R14 R(9,10) 1.07 estimate D2E/DX2 ! ! R15 R(9,11) 1.5259 estimate D2E/DX2 ! ! R16 R(9,19) 1.526 estimate D2E/DX2 ! ! R17 R(11,12) 1.07 estimate D2E/DX2 ! ! R18 R(11,20) 1.5296 estimate D2E/DX2 ! ! R19 R(15,16) 1.07 estimate D2E/DX2 ! ! R20 R(15,17) 1.3625 estimate D2E/DX2 ! ! R21 R(17,18) 1.07 estimate D2E/DX2 ! ! R22 R(19,21) 1.4665 estimate D2E/DX2 ! ! R23 R(19,22) 1.2584 estimate D2E/DX2 ! ! R24 R(20,21) 1.4455 estimate D2E/DX2 ! ! R25 R(20,23) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,4) 105.1655 estimate D2E/DX2 ! ! A2 A(2,1,5) 106.0962 estimate D2E/DX2 ! ! A3 A(2,1,6) 115.2589 estimate D2E/DX2 ! ! A4 A(4,1,5) 112.7732 estimate D2E/DX2 ! ! A5 A(4,1,6) 108.5936 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.0165 estimate D2E/DX2 ! ! A7 A(1,2,9) 106.639 estimate D2E/DX2 ! ! A8 A(1,2,14) 112.0545 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.9234 estimate D2E/DX2 ! ! A10 A(9,2,14) 109.8362 estimate D2E/DX2 ! ! A11 A(9,2,17) 106.3241 estimate D2E/DX2 ! ! A12 A(14,2,17) 111.7761 estimate D2E/DX2 ! ! A13 A(4,3,11) 110.0424 estimate D2E/DX2 ! ! A14 A(4,3,13) 109.152 estimate D2E/DX2 ! ! A15 A(4,3,15) 105.0969 estimate D2E/DX2 ! ! A16 A(11,3,13) 112.1619 estimate D2E/DX2 ! ! A17 A(11,3,15) 108.1417 estimate D2E/DX2 ! ! A18 A(13,3,15) 112.0055 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.538 estimate D2E/DX2 ! ! A20 A(1,4,7) 107.8684 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.9891 estimate D2E/DX2 ! ! A22 A(3,4,7) 113.8543 estimate D2E/DX2 ! ! A23 A(3,4,8) 104.9706 estimate D2E/DX2 ! ! A24 A(7,4,8) 109.641 estimate D2E/DX2 ! ! A25 A(2,9,10) 105.7972 estimate D2E/DX2 ! ! A26 A(2,9,11) 111.148 estimate D2E/DX2 ! ! A27 A(2,9,19) 110.298 estimate D2E/DX2 ! ! A28 A(10,9,11) 112.5614 estimate D2E/DX2 ! ! A29 A(10,9,19) 115.8683 estimate D2E/DX2 ! ! A30 A(11,9,19) 101.2707 estimate D2E/DX2 ! ! A31 A(3,11,9) 105.457 estimate D2E/DX2 ! ! A32 A(3,11,12) 111.9308 estimate D2E/DX2 ! ! A33 A(3,11,20) 114.611 estimate D2E/DX2 ! ! A34 A(9,11,12) 113.1026 estimate D2E/DX2 ! ! A35 A(9,11,20) 104.3221 estimate D2E/DX2 ! ! A36 A(12,11,20) 107.2985 estimate D2E/DX2 ! ! A37 A(3,15,16) 124.3953 estimate D2E/DX2 ! ! A38 A(3,15,17) 111.1307 estimate D2E/DX2 ! ! A39 A(16,15,17) 124.4696 estimate D2E/DX2 ! ! A40 A(2,17,15) 110.6605 estimate D2E/DX2 ! ! A41 A(2,17,18) 124.6334 estimate D2E/DX2 ! ! A42 A(15,17,18) 124.7025 estimate D2E/DX2 ! ! A43 A(9,19,21) 110.0982 estimate D2E/DX2 ! ! A44 A(9,19,22) 124.9517 estimate D2E/DX2 ! ! A45 A(21,19,22) 124.946 estimate D2E/DX2 ! ! A46 A(11,20,21) 111.9736 estimate D2E/DX2 ! ! A47 A(11,20,23) 124.0883 estimate D2E/DX2 ! ! A48 A(21,20,23) 123.8306 estimate D2E/DX2 ! ! A49 A(19,21,20) 100.8675 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -74.1798 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 165.6083 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 40.6769 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 45.5314 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -74.6805 estimate D2E/DX2 ! ! D6 D(5,1,2,17) 160.3881 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 166.2711 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 46.0591 estimate D2E/DX2 ! ! D9 D(6,1,2,17) -78.8722 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 26.4215 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 150.8427 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -89.0289 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -88.75 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 35.6712 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 155.7996 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 150.314 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -85.2648 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 34.8636 estimate D2E/DX2 ! ! D19 D(1,2,9,10) 171.7651 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 49.2877 estimate D2E/DX2 ! ! D21 D(1,2,9,19) -62.213 estimate D2E/DX2 ! ! D22 D(14,2,9,10) -66.6053 estimate D2E/DX2 ! ! D23 D(14,2,9,11) 170.9173 estimate D2E/DX2 ! ! D24 D(14,2,9,19) 59.4167 estimate D2E/DX2 ! ! D25 D(17,2,9,10) 54.4991 estimate D2E/DX2 ! ! D26 D(17,2,9,11) -67.9783 estimate D2E/DX2 ! ! D27 D(17,2,9,19) -179.479 estimate D2E/DX2 ! ! D28 D(1,2,17,15) -75.0687 estimate D2E/DX2 ! ! D29 D(1,2,17,18) 105.5963 estimate D2E/DX2 ! ! D30 D(9,2,17,15) 39.9882 estimate D2E/DX2 ! ! D31 D(9,2,17,18) -139.3467 estimate D2E/DX2 ! ! D32 D(14,2,17,15) 159.84 estimate D2E/DX2 ! ! D33 D(14,2,17,18) -19.495 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 44.5681 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -76.2894 estimate D2E/DX2 ! ! D36 D(11,3,4,8) 163.7982 estimate D2E/DX2 ! ! D37 D(13,3,4,1) 168.0564 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 47.1988 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -72.7135 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -71.6443 estimate D2E/DX2 ! ! D41 D(15,3,4,7) 167.4982 estimate D2E/DX2 ! ! D42 D(15,3,4,8) 47.5859 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -69.416 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 167.2038 estimate D2E/DX2 ! ! D45 D(4,3,11,20) 44.7238 estimate D2E/DX2 ! ! D46 D(13,3,11,9) 168.8703 estimate D2E/DX2 ! ! D47 D(13,3,11,12) 45.49 estimate D2E/DX2 ! ! D48 D(13,3,11,20) -76.9899 estimate D2E/DX2 ! ! D49 D(15,3,11,9) 44.8691 estimate D2E/DX2 ! ! D50 D(15,3,11,12) -78.5112 estimate D2E/DX2 ! ! D51 D(15,3,11,20) 159.0089 estimate D2E/DX2 ! ! D52 D(4,3,15,16) -138.4799 estimate D2E/DX2 ! ! D53 D(4,3,15,17) 40.7875 estimate D2E/DX2 ! ! D54 D(11,3,15,16) 104.0087 estimate D2E/DX2 ! ! D55 D(11,3,15,17) -76.7238 estimate D2E/DX2 ! ! D56 D(13,3,15,16) -20.0863 estimate D2E/DX2 ! ! D57 D(13,3,15,17) 159.1811 estimate D2E/DX2 ! ! D58 D(2,9,11,3) 20.6946 estimate D2E/DX2 ! ! D59 D(2,9,11,12) 143.327 estimate D2E/DX2 ! ! D60 D(2,9,11,20) -100.4058 estimate D2E/DX2 ! ! D61 D(10,9,11,3) -97.7819 estimate D2E/DX2 ! ! D62 D(10,9,11,12) 24.8505 estimate D2E/DX2 ! ! D63 D(10,9,11,20) 141.1177 estimate D2E/DX2 ! ! D64 D(19,9,11,3) 137.847 estimate D2E/DX2 ! ! D65 D(19,9,11,12) -99.5206 estimate D2E/DX2 ! ! D66 D(19,9,11,20) 16.7466 estimate D2E/DX2 ! ! D67 D(2,9,19,21) 85.1695 estimate D2E/DX2 ! ! D68 D(2,9,19,22) -94.1265 estimate D2E/DX2 ! ! D69 D(10,9,19,21) -154.7028 estimate D2E/DX2 ! ! D70 D(10,9,19,22) 26.0012 estimate D2E/DX2 ! ! D71 D(11,9,19,21) -32.6016 estimate D2E/DX2 ! ! D72 D(11,9,19,22) 148.1024 estimate D2E/DX2 ! ! D73 D(3,11,20,21) -111.7414 estimate D2E/DX2 ! ! D74 D(3,11,20,23) 71.9074 estimate D2E/DX2 ! ! D75 D(9,11,20,21) 3.0614 estimate D2E/DX2 ! ! D76 D(9,11,20,23) -173.2898 estimate D2E/DX2 ! ! D77 D(12,11,20,21) 123.304 estimate D2E/DX2 ! ! D78 D(12,11,20,23) -53.0472 estimate D2E/DX2 ! ! D79 D(3,15,17,2) 25.7133 estimate D2E/DX2 ! ! D80 D(3,15,17,18) -154.9523 estimate D2E/DX2 ! ! D81 D(16,15,17,2) -155.02 estimate D2E/DX2 ! ! D82 D(16,15,17,18) 24.3144 estimate D2E/DX2 ! ! D83 D(9,19,21,20) 34.1018 estimate D2E/DX2 ! ! D84 D(22,19,21,20) -146.6021 estimate D2E/DX2 ! ! D85 D(11,20,21,19) -22.1901 estimate D2E/DX2 ! ! D86 D(23,20,21,19) 154.1722 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101114 0.233026 -1.280497 2 6 0 1.596776 0.369294 -1.294357 3 6 0 0.607996 2.711125 -1.154333 4 6 0 -0.424517 1.601426 -0.797788 5 1 0 -0.185860 0.010735 -2.287042 6 1 0 -0.282084 -0.527479 -0.632661 7 1 0 -1.390622 1.753696 -1.231787 8 1 0 -0.501309 1.627823 0.269127 9 6 0 1.954013 1.255262 -2.531436 10 1 0 2.999812 1.465239 -2.447085 11 6 0 1.103503 2.521682 -2.565601 12 1 0 1.639147 3.377735 -2.919378 13 1 0 0.156153 3.670323 -1.010534 14 1 0 2.085900 -0.579065 -1.373563 15 6 0 1.796230 2.480084 -0.191656 16 1 0 2.329452 3.261220 0.308745 17 6 0 2.064194 1.151449 -0.052132 18 1 0 2.543600 0.712685 0.797900 19 6 0 1.515096 0.566367 -3.820382 20 6 0 0.009070 2.214964 -3.589214 21 8 0 0.106213 0.864982 -4.096816 22 8 0 2.250822 -0.163306 -4.534424 23 8 0 -0.831549 3.057977 -3.996964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501921 0.000000 3 C 2.532553 2.545873 0.000000 4 C 1.543313 2.418751 1.557125 0.000000 5 H 1.070000 2.071661 3.034031 2.192061 0.000000 6 H 1.070000 2.184527 3.398962 2.140045 1.742386 7 H 2.130748 3.293180 2.217463 1.070000 2.367050 8 H 2.170185 2.903505 2.104837 1.070000 3.041131 9 C 2.458262 1.562986 2.414066 2.963575 2.487496 10 H 3.358828 2.120940 2.990689 3.803256 3.505667 11 C 2.809665 2.547971 1.507678 2.511350 2.836354 12 H 3.865316 3.419534 2.150122 3.451829 3.881648 13 H 3.448321 3.612858 1.070000 2.159345 3.890890 14 H 2.146516 1.070000 3.613532 3.374649 2.518572 15 C 3.017990 2.389805 1.546618 2.463971 3.796973 16 H 4.081805 3.386737 2.325212 3.400540 4.861127 17 C 2.491197 1.540574 2.401655 2.636696 3.370281 18 H 3.242768 2.322054 3.398756 3.485083 4.178463 19 C 2.926001 2.535018 3.539864 3.737583 2.356505 20 C 3.044130 3.345696 2.556078 2.890759 2.567543 21 O 2.886355 3.212672 3.509735 3.421639 2.022456 22 O 3.919995 3.348055 4.731411 4.922821 3.319403 23 O 4.028573 4.519941 3.205175 3.538636 3.553369 6 7 8 9 10 6 H 0.000000 7 H 2.606064 0.000000 8 H 2.346616 1.749132 0.000000 9 C 3.432731 3.622721 3.743069 0.000000 10 H 4.246633 4.564654 4.434195 1.070000 0.000000 11 C 3.866974 2.930789 3.377882 1.525894 2.173961 12 H 4.916391 3.829486 4.220226 2.180489 2.394183 13 H 4.237497 2.472837 2.498318 3.373124 3.874593 14 H 2.481722 4.189043 3.776564 2.173205 2.483317 15 C 3.682296 3.430093 2.493463 2.645687 2.750542 16 H 4.696871 4.299397 3.268450 3.497349 3.357012 17 C 2.942929 3.700005 2.629058 2.483922 2.590298 18 H 3.401323 4.547685 3.223128 3.424396 3.362201 19 C 3.819414 4.068633 4.681524 1.525977 2.213210 20 C 4.043139 2.780174 3.935990 2.413033 3.288021 21 O 3.753677 3.352420 4.473529 2.452977 3.384499 22 O 4.666046 5.276592 5.818631 2.472325 2.751387 23 O 4.947316 3.108040 4.511533 3.627245 4.429251 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 2.152924 2.434864 0.000000 14 H 3.464201 4.271464 4.681133 0.000000 15 C 2.473301 2.875921 2.185654 3.292295 0.000000 16 H 3.211189 3.303161 2.575090 4.199675 1.070000 17 C 3.019601 3.654875 3.302102 2.177460 1.362549 18 H 4.081604 4.662477 4.209271 2.567754 2.159047 19 C 2.359479 2.954825 4.401877 2.761296 4.112056 20 C 1.529589 2.111366 2.964674 4.126613 3.848068 21 O 2.466548 3.170201 4.171040 3.663405 4.551372 22 O 3.521614 3.939733 5.612678 3.192350 5.104292 23 O 2.465935 2.714364 3.204573 5.349936 4.660424 16 17 18 19 20 16 H 0.000000 17 C 2.156786 0.000000 18 H 2.603875 1.070000 0.000000 19 C 4.997509 3.852732 4.733684 0.000000 20 C 4.655417 4.226765 5.284644 2.244867 0.000000 21 O 5.485774 4.502801 5.470128 1.466471 1.445527 22 O 5.932103 4.674864 5.411724 1.258400 3.402212 23 O 5.345312 5.251845 6.315279 3.427250 1.258400 21 22 23 21 O 0.000000 22 O 2.418310 0.000000 23 O 2.387173 4.490717 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739440 -0.338853 1.560993 2 6 0 0.944995 -1.261923 0.394179 3 6 0 1.231801 1.123786 -0.447013 4 6 0 1.308318 1.021341 1.104853 5 1 0 -0.316134 -0.309428 1.733615 6 1 0 1.232622 -0.629021 2.465135 7 1 0 0.769007 1.790968 1.616439 8 1 0 2.350272 1.097895 1.335876 9 6 0 -0.115982 -0.865089 -0.682750 10 1 0 0.134091 -1.426388 -1.558710 11 6 0 -0.111743 0.640449 -0.931130 12 1 0 -0.283544 0.897457 -1.955499 13 1 0 1.427934 2.133368 -0.742268 14 1 0 0.818743 -2.288790 0.667133 15 6 0 2.311579 0.147194 -0.968908 16 1 0 2.970364 0.355017 -1.786044 17 6 0 2.324471 -1.005038 -0.241765 18 1 0 3.172296 -1.649173 -0.136010 19 6 0 -1.526265 -1.073602 -0.138479 20 6 0 -1.303744 1.160172 -0.125734 21 8 0 -1.952949 0.106229 0.620782 22 8 0 -2.216933 -2.112300 -0.304781 23 8 0 -1.716725 2.348255 -0.164145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2845234 0.9057691 0.6885712 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.4686390957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.803023669291E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9983 ********************************************************************** 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 -- -1.59737 -1.45293 -1.42265 -1.36206 -1.22843 Alpha occ. eigenvalues -- -1.20422 -1.18126 -0.96324 -0.91045 -0.87069 Alpha occ. eigenvalues -- -0.82760 -0.80302 -0.69589 -0.68987 -0.67431 Alpha occ. eigenvalues -- -0.66240 -0.62907 -0.60407 -0.57218 -0.56691 Alpha occ. eigenvalues -- -0.55586 -0.54279 -0.52893 -0.52324 -0.51210 Alpha occ. eigenvalues -- -0.50488 -0.49020 -0.46668 -0.45377 -0.44869 Alpha occ. eigenvalues -- -0.43116 -0.42543 -0.42375 -0.37506 Alpha virt. eigenvalues -- -0.00278 0.00787 0.01256 0.03892 0.06751 Alpha virt. eigenvalues -- 0.09034 0.09579 0.09915 0.11617 0.11888 Alpha virt. eigenvalues -- 0.12204 0.12347 0.13008 0.13769 0.13887 Alpha virt. eigenvalues -- 0.14939 0.15126 0.15644 0.16050 0.16287 Alpha virt. eigenvalues -- 0.16515 0.16884 0.17260 0.17727 0.18013 Alpha virt. eigenvalues -- 0.19157 0.20342 0.20937 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.176191 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066016 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.064004 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162941 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.896007 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897679 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.901472 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.904511 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.139372 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854088 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.126185 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861175 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.881859 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.883154 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.179847 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851065 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.161725 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848372 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.704095 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.704874 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.224102 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.249876 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.261389 Mulliken charges: 1 1 C -0.176191 2 C -0.066016 3 C -0.064004 4 C -0.162941 5 H 0.103993 6 H 0.102321 7 H 0.098528 8 H 0.095489 9 C -0.139372 10 H 0.145912 11 C -0.126185 12 H 0.138825 13 H 0.118141 14 H 0.116846 15 C -0.179847 16 H 0.148935 17 C -0.161725 18 H 0.151628 19 C 0.295905 20 C 0.295126 21 O -0.224102 22 O -0.249876 23 O -0.261389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030123 2 C 0.050830 3 C 0.054137 4 C 0.031076 9 C 0.006539 11 C 0.012640 15 C -0.030912 17 C -0.010097 19 C 0.295905 20 C 0.295126 21 O -0.224102 22 O -0.249876 23 O -0.261389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5078 Y= -0.6062 Z= -1.0446 Tot= 4.6668 N-N= 4.764686390957D+02 E-N=-8.545786742125D+02 KE=-4.731689251705D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004711336 0.040013273 0.026277546 2 6 0.010551255 0.026388131 0.021950050 3 6 0.013508452 -0.020857807 0.020189881 4 6 0.030118411 -0.004167352 -0.026228663 5 1 -0.023218065 -0.012053330 -0.025963114 6 1 -0.007291322 -0.026150194 0.021737489 7 1 -0.028776461 0.011737470 -0.015542824 8 1 -0.007266153 -0.003753926 0.036260588 9 6 -0.026285358 -0.022583970 -0.010562513 10 1 0.033807740 0.005679883 -0.008111837 11 6 -0.019938805 -0.029019700 0.003603345 12 1 0.019362737 0.028896560 -0.010325871 13 1 -0.011675966 0.031225369 0.004828656 14 1 0.017274546 -0.029113699 -0.001378602 15 6 -0.024555537 -0.031667007 -0.012301278 16 1 -0.003175183 0.014438106 0.010107856 17 6 -0.009194496 0.023280258 -0.040265013 18 1 0.012979646 -0.010815988 0.004219150 19 6 0.031101411 -0.049050087 -0.029113611 20 6 -0.044379009 0.035732574 -0.018472699 21 8 0.056933132 0.047332314 -0.002159261 22 8 -0.069455510 0.046098337 0.035902474 23 8 0.044863200 -0.071589216 0.015348252 ------------------------------------------------------------------- Cartesian Forces: Max 0.071589216 RMS 0.027541353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087708820 RMS 0.015495794 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00501 0.00526 0.00562 0.00725 0.00809 Eigenvalues --- 0.01228 0.01343 0.01678 0.02234 0.02972 Eigenvalues --- 0.03197 0.03793 0.04329 0.04569 0.04616 Eigenvalues --- 0.05047 0.05133 0.05201 0.05277 0.05356 Eigenvalues --- 0.05712 0.06555 0.07139 0.07275 0.07366 Eigenvalues --- 0.07649 0.08398 0.08736 0.09255 0.10518 Eigenvalues --- 0.11853 0.15270 0.15999 0.15999 0.18549 Eigenvalues --- 0.20851 0.23410 0.24786 0.24943 0.24997 Eigenvalues --- 0.25184 0.25759 0.26150 0.27960 0.28111 Eigenvalues --- 0.29312 0.29880 0.30469 0.34378 0.36790 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.47131 0.80209 0.80209 RFO step: Lambda=-8.75583946D-02 EMin= 5.00587686D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.05435058 RMS(Int)= 0.00200730 Iteration 2 RMS(Cart)= 0.00192843 RMS(Int)= 0.00058932 Iteration 3 RMS(Cart)= 0.00000488 RMS(Int)= 0.00058931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83822 0.02720 0.00000 0.05557 0.05596 2.89418 R2 2.91644 -0.00088 0.00000 -0.00110 -0.00116 2.91528 R3 2.02201 0.03315 0.00000 0.05292 0.05292 2.07492 R4 2.02201 0.03436 0.00000 0.05484 0.05484 2.07685 R5 2.95361 0.01131 0.00000 0.02073 0.02025 2.97387 R6 2.02201 0.03380 0.00000 0.05395 0.05395 2.07596 R7 2.91126 -0.02095 0.00000 -0.04249 -0.04239 2.86887 R8 2.94254 0.00136 0.00000 -0.00194 -0.00217 2.94037 R9 2.84910 0.01733 0.00000 0.03706 0.03728 2.88638 R10 2.02201 0.03357 0.00000 0.05358 0.05358 2.07559 R11 2.92268 -0.01966 0.00000 -0.04371 -0.04340 2.87929 R12 2.02201 0.03396 0.00000 0.05420 0.05420 2.07621 R13 2.02201 0.03658 0.00000 0.05839 0.05839 2.08040 R14 2.02201 0.03352 0.00000 0.05350 0.05350 2.07550 R15 2.88352 0.01801 0.00000 0.04356 0.04269 2.92621 R16 2.88368 -0.00624 0.00000 -0.01004 -0.01019 2.87348 R17 2.02201 0.03623 0.00000 0.05782 0.05782 2.07983 R18 2.89050 -0.00568 0.00000 -0.00918 -0.00914 2.88137 R19 2.02201 0.01369 0.00000 0.02184 0.02184 2.04385 R20 2.57485 -0.01010 0.00000 -0.01455 -0.01402 2.56082 R21 2.02201 0.01360 0.00000 0.02171 0.02171 2.04372 R22 2.77123 -0.04688 0.00000 -0.08132 -0.08120 2.69003 R23 2.37803 -0.08771 0.00000 -0.07236 -0.07236 2.30567 R24 2.73165 -0.04071 0.00000 -0.06716 -0.06696 2.66469 R25 2.37803 -0.08290 0.00000 -0.06839 -0.06839 2.30964 A1 1.83548 -0.00108 0.00000 0.01241 0.01211 1.84759 A2 1.85173 0.00421 0.00000 0.02010 0.02049 1.87222 A3 2.01165 0.00035 0.00000 -0.00714 -0.00729 2.00435 A4 1.96826 -0.00362 0.00000 -0.02095 -0.02116 1.94710 A5 1.89532 0.00297 0.00000 0.00914 0.00936 1.90468 A6 1.90270 -0.00296 0.00000 -0.01394 -0.01401 1.88869 A7 1.86120 0.01495 0.00000 0.04481 0.04448 1.90568 A8 1.95572 0.00221 0.00000 0.01228 0.01202 1.96774 A9 1.91852 -0.00923 0.00000 -0.02358 -0.02328 1.89525 A10 1.91700 -0.00574 0.00000 -0.01206 -0.01239 1.90461 A11 1.85571 -0.00740 0.00000 -0.02566 -0.02571 1.83000 A12 1.95086 0.00513 0.00000 0.00408 0.00423 1.95509 A13 1.92060 0.01318 0.00000 0.03625 0.03619 1.95679 A14 1.90506 -0.00493 0.00000 -0.00646 -0.00669 1.89838 A15 1.83429 -0.00349 0.00000 -0.01068 -0.01053 1.82375 A16 1.95759 0.00152 0.00000 0.00676 0.00654 1.96413 A17 1.88743 -0.01001 0.00000 -0.02733 -0.02754 1.85989 A18 1.95487 0.00379 0.00000 0.00135 0.00158 1.95645 A19 1.91180 0.00289 0.00000 0.00444 0.00348 1.91528 A20 1.88266 0.00179 0.00000 0.01687 0.01738 1.90004 A21 1.93712 -0.00243 0.00000 -0.01443 -0.01440 1.92273 A22 1.98713 -0.00038 0.00000 -0.00313 -0.00315 1.98399 A23 1.83208 -0.00220 0.00000 -0.00304 -0.00264 1.82944 A24 1.91360 0.00012 0.00000 -0.00213 -0.00223 1.91137 A25 1.84651 -0.00300 0.00000 -0.00383 -0.00335 1.84316 A26 1.93990 -0.00734 0.00000 -0.02051 -0.02075 1.91915 A27 1.92506 0.01305 0.00000 0.03616 0.03697 1.96203 A28 1.96457 0.00653 0.00000 0.01291 0.01249 1.97706 A29 2.02228 -0.00496 0.00000 -0.02715 -0.02710 1.99519 A30 1.76751 -0.00418 0.00000 0.00269 0.00229 1.76980 A31 1.84057 0.00125 0.00000 0.01546 0.01534 1.85592 A32 1.95356 -0.00351 0.00000 -0.01196 -0.01198 1.94158 A33 2.00034 0.00956 0.00000 0.02117 0.02222 2.02256 A34 1.97401 0.00368 0.00000 0.00552 0.00527 1.97929 A35 1.82076 -0.00912 0.00000 -0.01837 -0.01904 1.80173 A36 1.87271 -0.00180 0.00000 -0.01105 -0.01116 1.86156 A37 2.17111 -0.01021 0.00000 -0.03142 -0.03126 2.13985 A38 1.93960 0.00570 0.00000 0.01952 0.01903 1.95863 A39 2.17240 0.00453 0.00000 0.01213 0.01229 2.18470 A40 1.93139 0.00849 0.00000 0.02520 0.02439 1.95578 A41 2.17526 -0.01145 0.00000 -0.03377 -0.03356 2.14170 A42 2.17647 0.00302 0.00000 0.00888 0.00909 2.18556 A43 1.92158 -0.00200 0.00000 0.00365 0.00175 1.92333 A44 2.18082 0.02872 0.00000 0.05872 0.05893 2.23975 A45 2.18072 -0.02664 0.00000 -0.06176 -0.06134 2.11938 A46 1.95431 -0.00289 0.00000 0.00098 -0.00001 1.95430 A47 2.16575 0.02770 0.00000 0.05586 0.05597 2.22172 A48 2.16125 -0.02514 0.00000 -0.05885 -0.05840 2.10286 A49 1.76047 0.02517 0.00000 0.05778 0.05820 1.81867 D1 -1.29468 0.00556 0.00000 0.03017 0.03082 -1.26387 D2 2.89041 0.00170 0.00000 0.00900 0.00887 2.89928 D3 0.70995 0.00033 0.00000 0.01241 0.01218 0.72212 D4 0.79467 0.00290 0.00000 0.02181 0.02250 0.81717 D5 -1.30342 -0.00096 0.00000 0.00065 0.00055 -1.30287 D6 2.79930 -0.00233 0.00000 0.00406 0.00386 2.80316 D7 2.90198 0.00240 0.00000 0.01425 0.01492 2.91690 D8 0.80388 -0.00146 0.00000 -0.00691 -0.00703 0.79686 D9 -1.37658 -0.00283 0.00000 -0.00350 -0.00372 -1.38030 D10 0.46114 -0.00706 0.00000 -0.03720 -0.03708 0.42406 D11 2.63270 -0.00453 0.00000 -0.02727 -0.02719 2.60551 D12 -1.55385 -0.00470 0.00000 -0.02783 -0.02769 -1.58154 D13 -1.54898 -0.00964 0.00000 -0.05811 -0.05792 -1.60690 D14 0.62258 -0.00711 0.00000 -0.04818 -0.04803 0.57455 D15 2.71922 -0.00729 0.00000 -0.04874 -0.04853 2.67069 D16 2.62347 -0.00563 0.00000 -0.03336 -0.03327 2.59020 D17 -1.48815 -0.00310 0.00000 -0.02343 -0.02338 -1.51153 D18 0.60848 -0.00327 0.00000 -0.02399 -0.02388 0.58460 D19 2.99787 -0.00430 0.00000 -0.01454 -0.01474 2.98313 D20 0.86023 -0.00608 0.00000 -0.01592 -0.01591 0.84432 D21 -1.08582 -0.00434 0.00000 -0.02818 -0.02755 -1.11338 D22 -1.16248 0.00416 0.00000 0.02061 0.02030 -1.14218 D23 2.98307 0.00238 0.00000 0.01923 0.01913 3.00220 D24 1.03702 0.00413 0.00000 0.00697 0.00749 1.04451 D25 0.95119 0.00269 0.00000 0.00341 0.00389 0.95508 D26 -1.18645 0.00091 0.00000 0.00203 0.00272 -1.18372 D27 -3.13250 0.00265 0.00000 -0.01023 -0.00892 -3.14142 D28 -1.31020 0.00651 0.00000 0.04561 0.04547 -1.26473 D29 1.84300 0.00184 0.00000 0.01713 0.01715 1.86015 D30 0.69793 0.01552 0.00000 0.07274 0.07258 0.77051 D31 -2.43206 0.01085 0.00000 0.04426 0.04426 -2.38780 D32 2.78973 0.00679 0.00000 0.04423 0.04412 2.83385 D33 -0.34025 0.00212 0.00000 0.01575 0.01580 -0.32445 D34 0.77786 -0.00376 0.00000 -0.00456 -0.00458 0.77328 D35 -1.33150 -0.00791 0.00000 -0.02737 -0.02742 -1.35892 D36 2.85882 -0.00639 0.00000 -0.02097 -0.02119 2.83763 D37 2.93314 0.00352 0.00000 0.02344 0.02360 2.95673 D38 0.82378 -0.00062 0.00000 0.00063 0.00075 0.82453 D39 -1.26909 0.00090 0.00000 0.00703 0.00698 -1.26210 D40 -1.25043 0.00349 0.00000 0.01571 0.01629 -1.23414 D41 2.92339 -0.00066 0.00000 -0.00710 -0.00656 2.91684 D42 0.83053 0.00086 0.00000 -0.00070 -0.00033 0.83020 D43 -1.21154 0.00482 0.00000 0.02345 0.02378 -1.18776 D44 2.91826 0.00155 0.00000 0.01351 0.01432 2.93258 D45 0.78058 -0.00059 0.00000 0.02162 0.02199 0.80256 D46 2.94734 0.00079 0.00000 0.00156 0.00131 2.94865 D47 0.79395 -0.00248 0.00000 -0.00838 -0.00814 0.78581 D48 -1.34373 -0.00462 0.00000 -0.00027 -0.00048 -1.34421 D49 0.78311 0.00209 0.00000 0.01479 0.01439 0.79751 D50 -1.37028 -0.00118 0.00000 0.00485 0.00494 -1.36534 D51 2.77523 -0.00332 0.00000 0.01296 0.01260 2.78783 D52 -2.41693 0.00904 0.00000 0.03740 0.03737 -2.37956 D53 0.71188 0.01001 0.00000 0.05602 0.05599 0.76786 D54 1.81529 0.00036 0.00000 0.01397 0.01395 1.82924 D55 -1.33908 0.00133 0.00000 0.03259 0.03256 -1.30652 D56 -0.35057 0.00300 0.00000 0.02389 0.02388 -0.32669 D57 2.77823 0.00397 0.00000 0.04251 0.04250 2.82073 D58 0.36119 -0.00586 0.00000 -0.02781 -0.02747 0.33371 D59 2.50153 -0.00715 0.00000 -0.02878 -0.02859 2.47294 D60 -1.75241 -0.01296 0.00000 -0.05030 -0.05064 -1.80306 D61 -1.70662 -0.00138 0.00000 -0.01753 -0.01725 -1.72387 D62 0.43372 -0.00268 0.00000 -0.01851 -0.01837 0.41536 D63 2.46297 -0.00849 0.00000 -0.04002 -0.04042 2.42255 D64 2.40588 0.00383 0.00000 0.00664 0.00740 2.41328 D65 -1.73696 0.00254 0.00000 0.00566 0.00629 -1.73067 D66 0.29228 -0.00327 0.00000 -0.01585 -0.01577 0.27651 D67 1.48649 0.00607 0.00000 0.05336 0.05271 1.53920 D68 -1.64282 -0.00123 0.00000 0.00058 -0.00080 -1.64362 D69 -2.70007 0.00871 0.00000 0.05709 0.05710 -2.64298 D70 0.45381 0.00142 0.00000 0.00431 0.00358 0.45739 D71 -0.56901 0.01119 0.00000 0.06027 0.05956 -0.50945 D72 2.58487 0.00389 0.00000 0.00749 0.00605 2.59092 D73 -1.95025 -0.00778 0.00000 -0.05255 -0.05145 -2.00170 D74 1.25502 -0.00109 0.00000 -0.01585 -0.01479 1.24024 D75 0.05343 -0.00724 0.00000 -0.03492 -0.03402 0.01941 D76 -3.02448 -0.00055 0.00000 0.00178 0.00264 -3.02184 D77 2.15206 -0.00851 0.00000 -0.04320 -0.04253 2.10953 D78 -0.92585 -0.00182 0.00000 -0.00650 -0.00587 -0.93172 D79 0.44878 -0.00441 0.00000 -0.05094 -0.05184 0.39694 D80 -2.70443 0.00015 0.00000 -0.02278 -0.02301 -2.72744 D81 -2.70561 -0.00357 0.00000 -0.03268 -0.03304 -2.73865 D82 0.42437 0.00099 0.00000 -0.00452 -0.00421 0.42016 D83 0.59519 -0.00671 0.00000 -0.06498 -0.06521 0.52998 D84 -2.55869 0.00106 0.00000 -0.01117 -0.01502 -2.57371 D85 -0.38729 0.00670 0.00000 0.05637 0.05654 -0.33075 D86 2.69081 0.00229 0.00000 0.02469 0.02742 2.71823 Item Value Threshold Converged? Maximum Force 0.087709 0.000450 NO RMS Force 0.015496 0.000300 NO Maximum Displacement 0.229871 0.001800 NO RMS Displacement 0.055007 0.001200 NO Predicted change in Energy=-4.790589D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070122 0.222218 -1.210903 2 6 0 1.593438 0.355615 -1.296431 3 6 0 0.579405 2.703785 -1.141998 4 6 0 -0.448998 1.601828 -0.755802 5 1 0 -0.291605 -0.033687 -2.215531 6 1 0 -0.287502 -0.545968 -0.511019 7 1 0 -1.449044 1.763104 -1.181238 8 1 0 -0.505862 1.642357 0.342882 9 6 0 1.966278 1.233746 -2.547998 10 1 0 3.043496 1.429584 -2.461194 11 6 0 1.109156 2.523285 -2.563176 12 1 0 1.663805 3.412975 -2.898031 13 1 0 0.117613 3.688174 -0.986726 14 1 0 2.101116 -0.615499 -1.373972 15 6 0 1.758596 2.469806 -0.205897 16 1 0 2.269794 3.277249 0.300543 17 6 0 2.076975 1.156793 -0.100996 18 1 0 2.598003 0.705955 0.732606 19 6 0 1.551940 0.581957 -3.857832 20 6 0 0.061398 2.233350 -3.632295 21 8 0 0.215751 0.946151 -4.186960 22 8 0 2.219806 -0.122559 -4.596936 23 8 0 -0.770529 3.007027 -4.082976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531536 0.000000 3 C 2.534224 2.562423 0.000000 4 C 1.542701 2.452931 1.555978 0.000000 5 H 1.098003 2.133000 3.066738 2.197838 0.000000 6 H 1.099020 2.228825 3.422069 2.167724 1.779834 7 H 2.164041 3.354250 2.236297 1.098680 2.374423 8 H 2.182384 2.958059 2.123511 1.100900 3.066024 9 C 2.531090 1.573703 2.461965 3.030018 2.610548 10 H 3.444113 2.147731 3.071744 3.890443 3.650262 11 C 2.864112 2.556944 1.527405 2.558032 2.936170 12 H 3.945524 3.452177 2.182322 3.511885 4.021060 13 H 3.473523 3.657858 1.098355 2.174215 3.940770 14 H 2.203020 1.098550 3.658834 3.435368 2.602276 15 C 2.985403 2.384606 1.523654 2.435005 3.809125 16 H 4.056629 3.397606 2.295038 3.363737 4.884024 17 C 2.476446 1.518143 2.391565 2.647143 3.390969 18 H 3.225122 2.291043 3.402969 3.507443 4.193854 19 C 3.054738 2.571717 3.581024 3.829684 2.544568 20 C 3.147676 3.365902 2.586740 2.988903 2.696533 21 O 3.066300 3.256057 3.534588 3.555932 2.259209 22 O 4.025572 3.393276 4.755600 4.985012 3.462106 23 O 4.087867 4.514771 3.250174 3.626025 3.600370 6 7 8 9 10 6 H 0.000000 7 H 2.670241 0.000000 8 H 2.359151 1.796417 0.000000 9 C 3.520823 3.716541 3.825653 0.000000 10 H 4.336074 4.683208 4.528361 1.098310 0.000000 11 C 3.947444 3.005331 3.439402 1.548483 2.224467 12 H 5.017834 3.919092 4.283230 2.227792 2.455242 13 H 4.279997 2.489607 2.518321 3.446644 3.979457 14 H 2.540674 4.277679 3.852510 2.194590 2.500499 15 C 3.657118 3.426320 2.472569 2.656391 2.796318 16 H 4.670694 4.279961 3.221634 3.518837 3.411697 17 C 2.942493 3.737291 2.665304 2.450712 2.564978 18 H 3.382315 4.599886 3.265380 3.382307 3.304915 19 C 3.982075 4.191082 4.796351 1.520582 2.212195 20 C 4.193890 2.917233 4.058705 2.409041 3.303093 21 O 3.999028 3.531758 4.639493 2.415213 3.347852 22 O 4.812546 5.355668 5.911514 2.470220 2.765684 23 O 5.061222 3.229212 4.639029 3.604275 4.434556 11 12 13 14 15 11 C 0.000000 12 H 1.100597 0.000000 13 H 2.196661 2.473769 0.000000 14 H 3.500022 4.329273 4.754561 0.000000 15 C 2.445690 2.854144 2.187907 3.316750 0.000000 16 H 3.180634 3.258300 2.541221 4.240983 1.081559 17 C 2.977634 3.617246 3.321371 2.182217 1.355128 18 H 4.047411 4.624090 4.242884 2.535904 2.167156 19 C 2.375067 2.991387 4.466445 2.811593 4.116225 20 C 1.524754 2.120936 3.019720 4.168503 3.831005 21 O 2.433556 3.137423 4.215426 3.729109 4.533294 22 O 3.517131 3.961744 5.654602 3.262603 5.119990 23 O 2.465160 2.737676 3.292343 5.357961 4.660131 16 17 18 19 20 16 H 0.000000 17 C 2.166736 0.000000 18 H 2.627918 1.081489 0.000000 19 C 5.007194 3.836653 4.709749 0.000000 20 C 4.629682 4.206138 5.274435 2.235997 0.000000 21 O 5.458094 4.494844 5.471283 1.423503 1.410092 22 O 5.962088 4.676603 5.406800 1.220108 3.337598 23 O 5.341519 5.233336 6.311241 3.365340 1.222207 21 22 23 21 O 0.000000 22 O 2.307912 0.000000 23 O 2.287088 4.358964 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871233 -0.331739 1.587458 2 6 0 0.952603 -1.279909 0.387477 3 6 0 1.259280 1.121584 -0.452042 4 6 0 1.419437 1.022670 1.092507 5 1 0 -0.186192 -0.258616 1.874015 6 1 0 1.444584 -0.652016 2.468670 7 1 0 0.916677 1.831166 1.640836 8 1 0 2.504897 1.079433 1.267248 9 6 0 -0.152980 -0.884269 -0.660234 10 1 0 0.061255 -1.482562 -1.556020 11 6 0 -0.113321 0.641800 -0.919735 12 1 0 -0.292840 0.911198 -1.971643 13 1 0 1.473740 2.152557 -0.764269 14 1 0 0.821031 -2.333573 0.669068 15 6 0 2.277070 0.131766 -1.005112 16 1 0 2.916439 0.362225 -1.846459 17 6 0 2.270032 -1.042374 -0.328564 18 1 0 3.097458 -1.736771 -0.275663 19 6 0 -1.560473 -1.059512 -0.112124 20 6 0 -1.306454 1.161969 -0.125547 21 8 0 -1.979385 0.126276 0.554795 22 8 0 -2.301548 -2.022321 -0.223792 23 8 0 -1.751019 2.300426 -0.117288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3078428 0.8831287 0.6819531 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4142269701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.001417 -0.012622 0.006432 Ang= 1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.122801420380 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010855386 0.027869969 0.008169978 2 6 -0.001468365 0.010596025 0.004673185 3 6 0.004106479 -0.009353580 0.003298463 4 6 0.016001650 -0.004499502 -0.017567837 5 1 -0.010250125 -0.003975316 -0.011784357 6 1 0.002394925 -0.009150692 0.008196568 7 1 -0.008534184 0.006736159 -0.006025611 8 1 -0.006297094 -0.002832191 0.013279432 9 6 -0.020125639 -0.010712175 0.003671028 10 1 0.012053671 0.003284280 -0.007394695 11 6 -0.008699284 -0.020964601 0.008519789 12 1 0.008984726 0.009534408 -0.001096438 13 1 -0.003085710 0.012446909 -0.000425233 14 1 0.004223308 -0.010846735 -0.000345789 15 6 -0.009939157 -0.015138164 -0.002150423 16 1 -0.005046758 0.006725561 0.008094720 17 6 -0.002570940 0.012780493 -0.018327754 18 1 0.010346714 -0.004920828 -0.000604801 19 6 0.005239379 -0.009970710 0.011887902 20 6 -0.003761959 0.011072639 0.007214986 21 8 0.024894239 0.016916226 -0.005675546 22 8 -0.017435015 0.000977256 -0.002501022 23 8 -0.001886248 -0.016575429 -0.003106544 ------------------------------------------------------------------- Cartesian Forces: Max 0.027869969 RMS 0.010424391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019352098 RMS 0.005338371 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.25D-02 DEPred=-4.79D-02 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 5.0454D-01 1.2193D+00 Trust test= 8.87D-01 RLast= 4.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00493 0.00522 0.00552 0.00719 0.00835 Eigenvalues --- 0.01189 0.01367 0.01709 0.02195 0.02920 Eigenvalues --- 0.03147 0.03755 0.04269 0.04509 0.04579 Eigenvalues --- 0.05094 0.05249 0.05279 0.05300 0.05460 Eigenvalues --- 0.05773 0.06491 0.07123 0.07292 0.07426 Eigenvalues --- 0.07721 0.08459 0.08802 0.09318 0.10528 Eigenvalues --- 0.11837 0.15590 0.15936 0.15999 0.18597 Eigenvalues --- 0.20854 0.22619 0.23599 0.24885 0.24927 Eigenvalues --- 0.25683 0.25903 0.26797 0.28034 0.28176 Eigenvalues --- 0.29335 0.29762 0.31376 0.34821 0.36778 Eigenvalues --- 0.37094 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39696 Eigenvalues --- 0.47028 0.80209 0.90356 RFO step: Lambda=-2.66787143D-02 EMin= 4.92713235D-03 Quartic linear search produced a step of 0.50868. Iteration 1 RMS(Cart)= 0.06990578 RMS(Int)= 0.00404184 Iteration 2 RMS(Cart)= 0.00445232 RMS(Int)= 0.00179748 Iteration 3 RMS(Cart)= 0.00001195 RMS(Int)= 0.00179745 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00179745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89418 -0.00231 0.02847 -0.03092 -0.00241 2.89178 R2 2.91528 -0.00763 -0.00059 -0.03418 -0.03426 2.88102 R3 2.07492 0.01509 0.02692 0.02365 0.05057 2.12549 R4 2.07685 0.01084 0.02790 0.00740 0.03529 2.11214 R5 2.97387 -0.01041 0.01030 -0.07424 -0.06484 2.90903 R6 2.07596 0.01156 0.02744 0.01050 0.03795 2.11390 R7 2.86887 -0.00677 -0.02156 -0.00870 -0.02984 2.83903 R8 2.94037 -0.00768 -0.00110 -0.04370 -0.04467 2.89571 R9 2.88638 -0.00416 0.01896 -0.02447 -0.00602 2.88036 R10 2.07559 0.01239 0.02726 0.01367 0.04092 2.11651 R11 2.87929 -0.00559 -0.02207 -0.00711 -0.02836 2.85092 R12 2.07621 0.01109 0.02757 0.00867 0.03624 2.11244 R13 2.08040 0.01347 0.02970 0.01478 0.04448 2.12488 R14 2.07550 0.01182 0.02721 0.01168 0.03890 2.11440 R15 2.92621 0.00308 0.02171 -0.00315 0.01561 2.94182 R16 2.87348 -0.00525 -0.00519 -0.01431 -0.02032 2.85316 R17 2.07983 0.01257 0.02941 0.01188 0.04129 2.12112 R18 2.88137 -0.00208 -0.00465 -0.00418 -0.00869 2.87267 R19 2.04385 0.00643 0.01111 0.01047 0.02158 2.06543 R20 2.56082 -0.00360 -0.00713 -0.00417 -0.00965 2.55117 R21 2.04372 0.00657 0.01104 0.01106 0.02210 2.06582 R22 2.69003 -0.01699 -0.04130 -0.01805 -0.05854 2.63149 R23 2.30567 -0.00859 -0.03681 0.02342 -0.01338 2.29229 R24 2.66469 -0.01011 -0.03406 0.00010 -0.03289 2.63180 R25 2.30964 -0.00806 -0.03479 0.02224 -0.01255 2.29709 A1 1.84759 0.00426 0.00616 0.04654 0.05085 1.89845 A2 1.87222 -0.00008 0.01042 -0.00552 0.00550 1.87771 A3 2.00435 -0.00297 -0.00371 -0.03960 -0.04306 1.96129 A4 1.94710 -0.00214 -0.01077 -0.02122 -0.03139 1.91571 A5 1.90468 0.00022 0.00476 0.01088 0.01655 1.92123 A6 1.88869 0.00062 -0.00713 0.00767 0.00005 1.88873 A7 1.90568 -0.00135 0.02263 -0.05041 -0.02765 1.87803 A8 1.96774 0.00216 0.00611 -0.00091 0.00478 1.97251 A9 1.89525 -0.00082 -0.01184 0.03531 0.02199 1.91724 A10 1.90461 -0.00193 -0.00631 -0.00294 -0.00918 1.89543 A11 1.83000 0.00050 -0.01308 0.01075 -0.00320 1.82679 A12 1.95509 0.00125 0.00215 0.00710 0.01074 1.96583 A13 1.95679 -0.00240 0.01841 -0.05335 -0.03463 1.92216 A14 1.89838 0.00001 -0.00340 0.01452 0.01072 1.90909 A15 1.82375 0.00138 -0.00536 0.01684 0.01084 1.83459 A16 1.96413 0.00174 0.00332 -0.00482 -0.00116 1.96297 A17 1.85989 -0.00120 -0.01401 0.02641 0.01071 1.87060 A18 1.95645 0.00039 0.00081 0.00108 0.00345 1.95990 A19 1.91528 -0.00053 0.00177 -0.01393 -0.01361 1.90167 A20 1.90004 0.00349 0.00884 0.02677 0.03616 1.93620 A21 1.92273 -0.00220 -0.00732 -0.00948 -0.01640 1.90633 A22 1.98399 -0.00157 -0.00160 -0.02226 -0.02302 1.96096 A23 1.82944 0.00152 -0.00135 0.03027 0.02903 1.85847 A24 1.91137 -0.00095 -0.00113 -0.01221 -0.01332 1.89805 A25 1.84316 0.00161 -0.00170 0.02576 0.02373 1.86689 A26 1.91915 -0.00275 -0.01056 -0.01376 -0.02464 1.89451 A27 1.96203 0.00004 0.01881 -0.03117 -0.00890 1.95314 A28 1.97706 0.00076 0.00635 -0.00117 0.00522 1.98228 A29 1.99519 -0.00218 -0.01378 -0.01854 -0.03173 1.96346 A30 1.76980 0.00232 0.00117 0.03612 0.03447 1.80427 A31 1.85592 0.00301 0.00780 0.03754 0.04367 1.89959 A32 1.94158 -0.00099 -0.00609 -0.00625 -0.01166 1.92992 A33 2.02256 -0.00075 0.01130 -0.03682 -0.02263 1.99993 A34 1.97929 -0.00047 0.00268 -0.01266 -0.01039 1.96890 A35 1.80173 -0.00240 -0.00968 0.00168 -0.00874 1.79298 A36 1.86156 0.00144 -0.00567 0.01524 0.00866 1.87021 A37 2.13985 -0.00473 -0.01590 -0.02602 -0.03969 2.10015 A38 1.95863 0.00111 0.00968 0.01699 0.02084 1.97947 A39 2.18470 0.00362 0.00625 0.00880 0.01729 2.20199 A40 1.95578 0.00232 0.01241 0.02130 0.02744 1.98323 A41 2.14170 -0.00526 -0.01707 -0.02809 -0.04298 2.09872 A42 2.18556 0.00290 0.00463 0.00605 0.01280 2.19836 A43 1.92333 -0.00420 0.00089 -0.00564 -0.01132 1.91201 A44 2.23975 0.01935 0.02998 0.05466 0.08598 2.32573 A45 2.11938 -0.01527 -0.03120 -0.05063 -0.07915 2.04023 A46 1.95430 -0.00546 -0.00001 -0.01348 -0.01746 1.93683 A47 2.22172 0.01921 0.02847 0.05808 0.08827 2.30998 A48 2.10286 -0.01383 -0.02970 -0.04232 -0.06991 2.03295 A49 1.81867 0.01317 0.02961 0.05358 0.08070 1.89937 D1 -1.26387 -0.00083 0.01568 -0.01632 -0.00032 -1.26419 D2 2.89928 0.00113 0.00451 0.02354 0.02721 2.92649 D3 0.72212 -0.00138 0.00619 -0.01123 -0.00730 0.71482 D4 0.81717 -0.00116 0.01144 -0.01971 -0.00723 0.80994 D5 -1.30287 0.00080 0.00028 0.02015 0.02031 -1.28256 D6 2.80316 -0.00171 0.00196 -0.01462 -0.01420 2.78895 D7 2.91690 -0.00231 0.00759 -0.03891 -0.02970 2.88720 D8 0.79686 -0.00034 -0.00357 0.00095 -0.00216 0.79470 D9 -1.38030 -0.00285 -0.00189 -0.03382 -0.03668 -1.41697 D10 0.42406 -0.00251 -0.01886 -0.03914 -0.05907 0.36499 D11 2.60551 -0.00247 -0.01383 -0.05826 -0.07292 2.53259 D12 -1.58154 -0.00279 -0.01409 -0.06233 -0.07708 -1.65861 D13 -1.60690 -0.00378 -0.02946 -0.04876 -0.07823 -1.68513 D14 0.57455 -0.00375 -0.02443 -0.06788 -0.09208 0.48246 D15 2.67069 -0.00407 -0.02469 -0.07195 -0.09624 2.57444 D16 2.59020 -0.00337 -0.01692 -0.05216 -0.06930 2.52090 D17 -1.51153 -0.00333 -0.01189 -0.07128 -0.08315 -1.59468 D18 0.58460 -0.00365 -0.01215 -0.07535 -0.08731 0.49729 D19 2.98313 0.00066 -0.00750 0.05008 0.04122 3.02434 D20 0.84432 0.00031 -0.00809 0.04354 0.03471 0.87903 D21 -1.11338 -0.00091 -0.01402 0.02517 0.01233 -1.10105 D22 -1.14218 0.00121 0.01033 0.01437 0.02409 -1.11809 D23 3.00220 0.00087 0.00973 0.00783 0.01758 3.01978 D24 1.04451 -0.00036 0.00381 -0.01054 -0.00480 1.03970 D25 0.95508 0.00198 0.00198 0.02718 0.03026 0.98534 D26 -1.18372 0.00163 0.00139 0.02064 0.02375 -1.15997 D27 -3.14142 0.00041 -0.00454 0.00227 0.00138 -3.14004 D28 -1.26473 0.00811 0.02313 0.14728 0.17071 -1.09402 D29 1.86015 0.00540 0.00872 0.10137 0.11076 1.97091 D30 0.77051 0.00643 0.03692 0.11105 0.14727 0.91778 D31 -2.38780 0.00372 0.02252 0.06515 0.08732 -2.30047 D32 2.83385 0.00507 0.02244 0.11767 0.13989 2.97374 D33 -0.32445 0.00236 0.00804 0.07177 0.07994 -0.24452 D34 0.77328 0.00119 -0.00233 0.04014 0.03695 0.81024 D35 -1.35892 -0.00184 -0.01395 0.03135 0.01625 -1.34267 D36 2.83763 -0.00081 -0.01078 0.03880 0.02671 2.86434 D37 2.95673 0.00175 0.01200 0.00723 0.01929 2.97602 D38 0.82453 -0.00128 0.00038 -0.00156 -0.00141 0.82311 D39 -1.26210 -0.00025 0.00355 0.00589 0.00905 -1.25306 D40 -1.23414 0.00296 0.00829 0.02475 0.03481 -1.19933 D41 2.91684 -0.00007 -0.00334 0.01596 0.01411 2.93094 D42 0.83020 0.00096 -0.00017 0.02341 0.02457 0.85477 D43 -1.18776 0.00039 0.01209 -0.00204 0.01024 -1.17752 D44 2.93258 -0.00042 0.00728 -0.00753 0.00113 2.93371 D45 0.80256 -0.00098 0.01118 0.00510 0.01554 0.81810 D46 2.94865 0.00089 0.00067 0.02291 0.02273 2.97138 D47 0.78581 0.00008 -0.00414 0.01742 0.01362 0.79943 D48 -1.34421 -0.00048 -0.00024 0.03005 0.02803 -1.31618 D49 0.79751 0.00014 0.00732 0.00633 0.01165 0.80916 D50 -1.36534 -0.00067 0.00251 0.00084 0.00254 -1.36280 D51 2.78783 -0.00123 0.00641 0.01347 0.01695 2.80478 D52 -2.37956 0.00233 0.01901 0.05719 0.07585 -2.30371 D53 0.76786 0.00374 0.02848 0.09911 0.12670 0.89456 D54 1.82924 0.00495 0.00709 0.09776 0.10522 1.93446 D55 -1.30652 0.00636 0.01656 0.13967 0.15606 -1.15046 D56 -0.32669 0.00336 0.01215 0.08503 0.09704 -0.22965 D57 2.82073 0.00476 0.02162 0.12694 0.14789 2.96862 D58 0.33371 -0.00253 -0.01398 -0.04576 -0.06027 0.27344 D59 2.47294 -0.00196 -0.01454 -0.03521 -0.05072 2.42222 D60 -1.80306 -0.00188 -0.02576 -0.02203 -0.05029 -1.85335 D61 -1.72387 -0.00318 -0.00878 -0.06818 -0.07667 -1.80054 D62 0.41536 -0.00262 -0.00934 -0.05763 -0.06712 0.34823 D63 2.42255 -0.00254 -0.02056 -0.04445 -0.06669 2.35585 D64 2.41328 -0.00244 0.00376 -0.06845 -0.06349 2.34980 D65 -1.73067 -0.00188 0.00320 -0.05790 -0.05394 -1.78461 D66 0.27651 -0.00180 -0.00802 -0.04472 -0.05351 0.22301 D67 1.53920 0.00446 0.02681 0.10240 0.12668 1.66588 D68 -1.64362 0.00064 -0.00041 0.05561 0.05144 -1.59218 D69 -2.64298 0.00502 0.02904 0.09890 0.12811 -2.51487 D70 0.45739 0.00119 0.00182 0.05211 0.05287 0.51026 D71 -0.50945 0.00633 0.03030 0.11166 0.13996 -0.36949 D72 2.59092 0.00251 0.00308 0.06487 0.06472 2.65564 D73 -2.00170 -0.00421 -0.02617 -0.05274 -0.07513 -2.07683 D74 1.24024 -0.00231 -0.00752 -0.07605 -0.08130 1.15893 D75 0.01941 -0.00248 -0.01731 -0.02422 -0.03907 -0.01966 D76 -3.02184 -0.00058 0.00134 -0.04752 -0.04525 -3.06708 D77 2.10953 -0.00353 -0.02164 -0.03103 -0.05125 2.05828 D78 -0.93172 -0.00163 -0.00299 -0.05433 -0.05742 -0.98914 D79 0.39694 -0.00515 -0.02637 -0.15042 -0.17963 0.21731 D80 -2.72744 -0.00227 -0.01171 -0.10275 -0.11502 -2.84246 D81 -2.73865 -0.00366 -0.01681 -0.10708 -0.12504 -2.86369 D82 0.42016 -0.00078 -0.00214 -0.05942 -0.06043 0.35973 D83 0.52998 -0.00484 -0.03317 -0.12333 -0.15755 0.37243 D84 -2.57371 -0.00225 -0.00764 -0.08313 -0.10041 -2.67412 D85 -0.33075 0.00339 0.02876 0.08456 0.11510 -0.21565 D86 2.71823 0.00374 0.01395 0.11248 0.13000 2.84823 Item Value Threshold Converged? Maximum Force 0.019352 0.000450 NO RMS Force 0.005338 0.000300 NO Maximum Displacement 0.311969 0.001800 NO RMS Displacement 0.069357 0.001200 NO Predicted change in Energy=-2.345369D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103676 0.264527 -1.218614 2 6 0 1.628078 0.372313 -1.297861 3 6 0 0.569715 2.706334 -1.115371 4 6 0 -0.462997 1.617855 -0.804251 5 1 0 -0.271515 -0.007183 -2.243551 6 1 0 -0.230276 -0.526618 -0.503204 7 1 0 -1.445358 1.808992 -1.302283 8 1 0 -0.614090 1.630549 0.309919 9 6 0 1.971735 1.202510 -2.547821 10 1 0 3.076293 1.379980 -2.528346 11 6 0 1.130132 2.511841 -2.519418 12 1 0 1.717509 3.413665 -2.838148 13 1 0 0.100707 3.714020 -0.977453 14 1 0 2.133195 -0.622377 -1.380223 15 6 0 1.700640 2.464011 -0.146715 16 1 0 2.119643 3.291954 0.430825 17 6 0 2.142356 1.188295 -0.146012 18 1 0 2.750940 0.720165 0.632149 19 6 0 1.518051 0.523114 -3.817536 20 6 0 0.080819 2.258877 -3.589847 21 8 0 0.270045 1.016259 -4.189578 22 8 0 2.054719 -0.247525 -4.585346 23 8 0 -0.800864 2.955688 -4.053193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530261 0.000000 3 C 2.488026 2.569258 0.000000 4 C 1.524570 2.483470 1.532342 0.000000 5 H 1.124762 2.155644 3.056736 2.179221 0.000000 6 H 1.117697 2.212021 3.386254 2.177971 1.816679 7 H 2.189037 3.392651 2.213748 1.117857 2.358471 8 H 2.172008 3.032397 2.142465 1.124440 3.052824 9 C 2.477145 1.539392 2.505806 3.023321 2.566731 10 H 3.434542 2.151002 3.168382 3.944066 3.634989 11 C 2.792154 2.513510 1.524219 2.505807 2.895893 12 H 3.891583 3.410324 2.187627 3.480844 4.001495 13 H 3.457915 3.688161 1.120010 2.177537 3.948279 14 H 2.220734 1.118630 3.687130 3.477153 2.628008 15 C 2.921813 2.388640 1.508644 2.414468 3.793800 16 H 3.993756 3.428453 2.266263 3.316329 4.873831 17 C 2.481942 1.502352 2.391087 2.721334 3.414031 18 H 3.262045 2.259814 3.428766 3.632971 4.234846 19 C 2.970138 2.526581 3.601040 3.768673 2.441555 20 C 3.098500 3.347587 2.561693 2.909672 2.659263 21 O 3.069105 3.258980 3.520923 3.515638 2.264452 22 O 3.924748 3.372504 4.792833 4.910725 3.309552 23 O 4.011905 4.490596 3.251379 3.529813 3.511926 6 7 8 9 10 6 H 0.000000 7 H 2.751368 0.000000 8 H 2.337061 1.822648 0.000000 9 C 3.466872 3.687237 3.877678 0.000000 10 H 4.320846 4.704531 4.662344 1.118893 0.000000 11 C 3.892052 2.934036 3.438624 1.556743 2.251384 12 H 4.977114 3.864918 4.304205 2.244577 2.465390 13 H 4.279892 2.474867 2.551296 3.503497 4.087435 14 H 2.522762 4.327086 3.934441 2.172456 2.493402 15 C 3.577623 3.414922 2.502229 2.725837 2.956299 16 H 4.579959 4.232266 3.201277 3.641426 3.650687 17 C 2.949220 3.820199 2.828684 2.407904 2.566027 18 H 3.425076 4.747261 3.500865 3.309385 3.244987 19 C 3.891450 4.094115 4.775806 1.509829 2.196440 20 C 4.169308 2.786497 4.010720 2.403600 3.297288 21 O 4.027424 3.450725 4.626502 2.371878 3.281313 22 O 4.686468 5.220949 5.883309 2.502198 2.814895 23 O 5.005443 3.049229 4.563730 3.609306 4.454253 11 12 13 14 15 11 C 0.000000 12 H 1.122447 0.000000 13 H 2.209663 2.483234 0.000000 14 H 3.482416 4.311377 4.805993 0.000000 15 C 2.440796 2.854109 2.193727 3.351780 0.000000 16 H 3.208059 3.295862 2.497496 4.313011 1.092980 17 C 2.899901 3.518574 3.352449 2.191322 1.350024 18 H 3.971083 4.512858 4.310188 2.496732 2.179623 19 C 2.406371 3.058475 4.500758 2.762435 4.156362 20 C 1.520154 2.139472 2.990392 4.170888 3.810651 21 O 2.401239 3.109513 4.198135 3.748190 4.526293 22 O 3.568896 4.070716 5.703411 3.227923 5.213371 23 O 2.505637 2.833422 3.293642 5.343784 4.664745 16 17 18 19 20 16 H 0.000000 17 C 2.181430 0.000000 18 H 2.655780 1.093186 0.000000 19 C 5.106560 3.783161 4.621531 0.000000 20 C 4.624917 4.154044 5.227087 2.265028 0.000000 21 O 5.472469 4.459324 5.430614 1.392525 1.392689 22 O 6.139552 4.666577 5.351953 1.213025 3.342058 23 O 5.361796 5.201181 6.290097 3.369024 1.215566 21 22 23 21 O 0.000000 22 O 2.222352 0.000000 23 O 2.219647 4.324132 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809477 -0.362555 1.543993 2 6 0 0.914497 -1.313886 0.349992 3 6 0 1.311625 1.112500 -0.395680 4 6 0 1.348395 1.002870 1.132293 5 1 0 -0.278753 -0.276008 1.814835 6 1 0 1.363245 -0.739829 2.438561 7 1 0 0.777915 1.824510 1.631356 8 1 0 2.429491 1.079865 1.431741 9 6 0 -0.158394 -0.897839 -0.672523 10 1 0 0.007554 -1.516544 -1.589904 11 6 0 -0.035615 0.633589 -0.923726 12 1 0 -0.155523 0.908092 -2.005465 13 1 0 1.539913 2.166402 -0.698330 14 1 0 0.746681 -2.384439 0.627640 15 6 0 2.354010 0.137914 -0.885192 16 1 0 3.086587 0.444303 -1.636233 17 6 0 2.220718 -1.098743 -0.360334 18 1 0 2.986017 -1.879342 -0.354155 19 6 0 -1.554345 -1.050015 -0.117772 20 6 0 -1.240000 1.192139 -0.183222 21 8 0 -1.986887 0.169606 0.396579 22 8 0 -2.360834 -1.955973 -0.133444 23 8 0 -1.692946 2.316011 -0.086512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3282284 0.8977164 0.6831042 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0564377228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.002843 0.010664 0.010161 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) = -0.143639470512 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002408104 -0.000671948 0.001449904 2 6 0.002118475 -0.005418318 0.002892380 3 6 -0.000635609 0.006779880 0.002416470 4 6 -0.002086546 -0.003969610 0.002810939 5 1 -0.003672543 -0.003156431 0.004067400 6 1 0.003045951 -0.000110446 -0.000181108 7 1 0.001959554 0.001227833 -0.000939042 8 1 -0.004792610 -0.000784496 -0.001689076 9 6 0.002487226 0.002355180 0.000025384 10 1 -0.000697273 0.003025853 -0.006232598 11 6 0.001041330 -0.002969731 -0.006243244 12 1 0.001934777 -0.002245282 0.001999813 13 1 0.002718996 0.000453293 -0.002620774 14 1 -0.002776222 -0.001312079 0.002852159 15 6 0.005760845 -0.003083412 -0.001276116 16 1 -0.005331059 -0.001635582 0.004956667 17 6 -0.004685262 0.004460268 0.005527204 18 1 0.005954012 0.001650528 -0.004247504 19 6 0.006962230 0.008953814 0.009925111 20 6 0.006325833 0.006253713 0.009554735 21 8 -0.006156954 0.000990528 -0.017378657 22 8 0.002442355 -0.013366113 -0.005686688 23 8 -0.009509403 0.002572558 -0.001983358 ------------------------------------------------------------------- Cartesian Forces: Max 0.017378657 RMS 0.004892616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013230737 RMS 0.002702407 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.08D-02 DEPred=-2.35D-02 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 7.69D-01 DXNew= 8.4853D-01 2.3080D+00 Trust test= 8.88D-01 RLast= 7.69D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00452 0.00514 0.00524 0.00701 0.00874 Eigenvalues --- 0.00956 0.01357 0.01804 0.02173 0.02950 Eigenvalues --- 0.03181 0.03689 0.04254 0.04501 0.04676 Eigenvalues --- 0.05004 0.05159 0.05209 0.05274 0.05406 Eigenvalues --- 0.05763 0.06583 0.07267 0.07439 0.07696 Eigenvalues --- 0.07765 0.08602 0.09002 0.09448 0.10605 Eigenvalues --- 0.12187 0.15537 0.15958 0.15993 0.18774 Eigenvalues --- 0.20689 0.22441 0.24097 0.24824 0.24994 Eigenvalues --- 0.25930 0.26420 0.26922 0.28135 0.28348 Eigenvalues --- 0.29405 0.30396 0.34241 0.36275 0.36629 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37922 0.38951 Eigenvalues --- 0.47213 0.80234 0.91986 RFO step: Lambda=-1.48643204D-02 EMin= 4.52324357D-03 Quartic linear search produced a step of 0.23767. Iteration 1 RMS(Cart)= 0.06889582 RMS(Int)= 0.00327451 Iteration 2 RMS(Cart)= 0.00388439 RMS(Int)= 0.00115697 Iteration 3 RMS(Cart)= 0.00001606 RMS(Int)= 0.00115688 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89178 0.00382 -0.00057 0.00737 0.00688 2.89866 R2 2.88102 0.00132 -0.00814 0.00717 -0.00084 2.88018 R3 2.12549 -0.00172 0.01202 -0.01340 -0.00138 2.12411 R4 2.11214 -0.00095 0.00839 -0.01089 -0.00250 2.10964 R5 2.90903 0.01323 -0.01541 0.04573 0.02997 2.93900 R6 2.11390 -0.00030 0.00902 -0.00914 -0.00012 2.11378 R7 2.83903 0.00315 -0.00709 0.01925 0.01236 2.85139 R8 2.89571 0.00736 -0.01062 0.02780 0.01729 2.91300 R9 2.88036 0.00554 -0.00143 0.01509 0.01358 2.89393 R10 2.11651 -0.00105 0.00973 -0.01126 -0.00154 2.11497 R11 2.85092 0.00210 -0.00674 0.01230 0.00577 2.85669 R12 2.11244 -0.00109 0.00861 -0.01124 -0.00263 2.10981 R13 2.12488 -0.00104 0.01057 -0.01198 -0.00140 2.12348 R14 2.11440 -0.00032 0.00924 -0.00918 0.00006 2.11446 R15 2.94182 0.00080 0.00371 -0.01013 -0.00760 2.93422 R16 2.85316 0.00262 -0.00483 0.01363 0.00806 2.86122 R17 2.12112 -0.00136 0.00981 -0.01263 -0.00281 2.11830 R18 2.87267 0.00122 -0.00207 0.00105 -0.00056 2.87211 R19 2.06543 -0.00066 0.00513 -0.00544 -0.00031 2.06513 R20 2.55117 -0.00404 -0.00229 -0.00482 -0.00663 2.54454 R21 2.06582 -0.00042 0.00525 -0.00478 0.00048 2.06630 R22 2.63149 0.01124 -0.01391 0.04815 0.03432 2.66581 R23 2.29229 0.01317 -0.00318 0.02673 0.02355 2.31584 R24 2.63180 0.00789 -0.00782 0.03188 0.02481 2.65661 R25 2.29709 0.00913 -0.00298 0.02103 0.01804 2.31513 A1 1.89845 -0.00097 0.01209 0.00447 0.01455 1.91299 A2 1.87771 0.00151 0.00131 0.01558 0.01759 1.89531 A3 1.96129 -0.00058 -0.01023 -0.01122 -0.02118 1.94011 A4 1.91571 -0.00035 -0.00746 -0.00330 -0.01064 1.90507 A5 1.92123 0.00182 0.00393 0.01295 0.01797 1.93920 A6 1.88873 -0.00144 0.00001 -0.01855 -0.01881 1.86993 A7 1.87803 0.00253 -0.00657 0.02458 0.01789 1.89592 A8 1.97251 -0.00179 0.00114 -0.02492 -0.02398 1.94853 A9 1.91724 -0.00068 0.00523 -0.00567 -0.00136 1.91588 A10 1.89543 0.00095 -0.00218 0.02506 0.02346 1.91889 A11 1.82679 -0.00110 -0.00076 -0.00245 -0.00388 1.82292 A12 1.96583 0.00030 0.00255 -0.01219 -0.00901 1.95681 A13 1.92216 0.00242 -0.00823 0.01112 0.00280 1.92496 A14 1.90909 0.00135 0.00255 0.01786 0.02061 1.92970 A15 1.83459 -0.00231 0.00258 -0.00603 -0.00408 1.83051 A16 1.96297 -0.00249 -0.00027 -0.02728 -0.02717 1.93581 A17 1.87060 0.00102 0.00255 0.01118 0.01283 1.88343 A18 1.95990 0.00008 0.00082 -0.00527 -0.00359 1.95631 A19 1.90167 0.00026 -0.00324 0.00591 0.00065 1.90232 A20 1.93620 0.00057 0.00859 0.00247 0.01184 1.94804 A21 1.90633 -0.00032 -0.00390 -0.00028 -0.00380 1.90253 A22 1.96096 -0.00004 -0.00547 -0.00462 -0.00949 1.95147 A23 1.85847 0.00037 0.00690 0.01029 0.01784 1.87631 A24 1.89805 -0.00086 -0.00317 -0.01349 -0.01687 1.88118 A25 1.86689 0.00134 0.00564 0.01192 0.01752 1.88441 A26 1.89451 -0.00131 -0.00586 -0.00199 -0.00884 1.88566 A27 1.95314 0.00233 -0.00211 0.03062 0.03045 1.98358 A28 1.98228 -0.00055 0.00124 -0.01889 -0.01707 1.96521 A29 1.96346 -0.00223 -0.00754 -0.02658 -0.03385 1.92960 A30 1.80427 0.00043 0.00819 0.00585 0.01192 1.81619 A31 1.89959 -0.00027 0.01038 0.00736 0.01650 1.91609 A32 1.92992 -0.00009 -0.00277 -0.00662 -0.00933 1.92059 A33 1.99993 -0.00064 -0.00538 -0.00564 -0.00916 1.99077 A34 1.96890 -0.00065 -0.00247 -0.01244 -0.01423 1.95467 A35 1.79298 0.00257 -0.00208 0.02112 0.01773 1.81072 A36 1.87021 -0.00080 0.00206 -0.00281 -0.00101 1.86920 A37 2.10015 -0.00113 -0.00943 -0.00091 -0.00853 2.09162 A38 1.97947 0.00120 0.00495 0.00289 0.00393 1.98339 A39 2.20199 -0.00005 0.00411 -0.00119 0.00473 2.20672 A40 1.98323 0.00077 0.00652 0.00472 0.00734 1.99057 A41 2.09872 -0.00089 -0.01022 -0.00156 -0.01003 2.08869 A42 2.19836 0.00017 0.00304 -0.00157 0.00315 2.20152 A43 1.91201 0.00074 -0.00269 0.01874 0.01054 1.92255 A44 2.32573 0.00104 0.02044 -0.01319 0.00958 2.33531 A45 2.04023 -0.00169 -0.01881 -0.00235 -0.01858 2.02165 A46 1.93683 0.00059 -0.00415 0.00486 -0.00276 1.93407 A47 2.30998 0.00168 0.02098 -0.00465 0.01800 2.32798 A48 2.03295 -0.00230 -0.01662 0.00050 -0.01438 2.01857 A49 1.89937 -0.00348 0.01918 -0.00406 0.00963 1.90901 D1 -1.26419 0.00166 -0.00008 0.05224 0.05277 -1.21142 D2 2.92649 -0.00013 0.00647 0.01969 0.02644 2.95293 D3 0.71482 0.00137 -0.00174 0.05956 0.05707 0.77189 D4 0.80994 0.00156 -0.00172 0.05953 0.05841 0.86835 D5 -1.28256 -0.00024 0.00483 0.02698 0.03208 -1.25048 D6 2.78895 0.00127 -0.00338 0.06685 0.06271 2.85166 D7 2.88720 0.00042 -0.00706 0.04012 0.03401 2.92122 D8 0.79470 -0.00138 -0.00051 0.00757 0.00768 0.80238 D9 -1.41697 0.00013 -0.00872 0.04743 0.03831 -1.37866 D10 0.36499 -0.00178 -0.01404 -0.07849 -0.09266 0.27234 D11 2.53259 -0.00126 -0.01733 -0.07856 -0.09622 2.43638 D12 -1.65861 -0.00218 -0.01832 -0.09390 -0.11223 -1.77085 D13 -1.68513 -0.00283 -0.01859 -0.09800 -0.11628 -1.80141 D14 0.48246 -0.00232 -0.02189 -0.09806 -0.11984 0.36263 D15 2.57444 -0.00324 -0.02287 -0.11341 -0.13586 2.43858 D16 2.52090 -0.00197 -0.01647 -0.08111 -0.09748 2.42342 D17 -1.59468 -0.00145 -0.01976 -0.08117 -0.10104 -1.69572 D18 0.49729 -0.00237 -0.02075 -0.09652 -0.11706 0.38023 D19 3.02434 0.00011 0.00980 0.01256 0.02149 3.04583 D20 0.87903 0.00073 0.00825 0.02934 0.03683 0.91586 D21 -1.10105 -0.00028 0.00293 0.00691 0.01093 -1.09011 D22 -1.11809 0.00003 0.00572 0.01208 0.01765 -1.10044 D23 3.01978 0.00066 0.00418 0.02886 0.03299 3.05277 D24 1.03970 -0.00036 -0.00114 0.00643 0.00709 1.04680 D25 0.98534 0.00027 0.00719 0.00909 0.01679 1.00214 D26 -1.15997 0.00090 0.00565 0.02586 0.03214 -1.12783 D27 -3.14004 -0.00012 0.00033 0.00344 0.00624 -3.13380 D28 -1.09402 -0.00050 0.04057 0.02452 0.06589 -1.02813 D29 1.97091 0.00025 0.02632 0.04556 0.07253 2.04344 D30 0.91778 0.00154 0.03500 0.04911 0.08396 1.00174 D31 -2.30047 0.00229 0.02075 0.07015 0.09060 -2.20987 D32 2.97374 0.00217 0.03325 0.07139 0.10506 3.07879 D33 -0.24452 0.00293 0.01900 0.09243 0.11170 -0.13282 D34 0.81024 0.00142 0.00878 0.04861 0.05685 0.86709 D35 -1.34267 0.00053 0.00386 0.04436 0.04775 -1.29492 D36 2.86434 0.00137 0.00635 0.05691 0.06252 2.92686 D37 2.97602 0.00082 0.00458 0.03389 0.03849 3.01451 D38 0.82311 -0.00007 -0.00034 0.02963 0.02938 0.85250 D39 -1.25306 0.00077 0.00215 0.04218 0.04415 -1.20890 D40 -1.19933 0.00031 0.00827 0.03357 0.04276 -1.15658 D41 2.93094 -0.00058 0.00335 0.02931 0.03365 2.96460 D42 0.85477 0.00026 0.00584 0.04186 0.04842 0.90319 D43 -1.17752 0.00085 0.00243 0.02645 0.02962 -1.14791 D44 2.93371 0.00192 0.00027 0.04151 0.04256 2.97627 D45 0.81810 0.00350 0.00369 0.05427 0.05726 0.87536 D46 2.97138 -0.00090 0.00540 0.01442 0.02005 2.99143 D47 0.79943 0.00017 0.00324 0.02948 0.03300 0.83242 D48 -1.31618 0.00175 0.00666 0.04224 0.04769 -1.26848 D49 0.80916 -0.00011 0.00277 0.03092 0.03319 0.84235 D50 -1.36280 0.00096 0.00060 0.04598 0.04614 -1.31666 D51 2.80478 0.00254 0.00403 0.05875 0.06084 2.86562 D52 -2.30371 0.00255 0.01803 0.07140 0.08907 -2.21463 D53 0.89456 0.00220 0.03011 0.05716 0.08664 0.98120 D54 1.93446 0.00043 0.02501 0.05643 0.08191 2.01636 D55 -1.15046 0.00008 0.03709 0.04219 0.07947 -1.07099 D56 -0.22965 0.00280 0.02306 0.08640 0.10948 -0.12017 D57 2.96862 0.00245 0.03515 0.07215 0.10705 3.07567 D58 0.27344 -0.00119 -0.01433 -0.05098 -0.06515 0.20830 D59 2.42222 -0.00195 -0.01206 -0.06260 -0.07498 2.34724 D60 -1.85335 -0.00172 -0.01195 -0.05941 -0.07258 -1.92593 D61 -1.80054 -0.00163 -0.01822 -0.05283 -0.07060 -1.87114 D62 0.34823 -0.00239 -0.01595 -0.06445 -0.08043 0.26780 D63 2.35585 -0.00216 -0.01585 -0.06126 -0.07804 2.27782 D64 2.34980 0.00111 -0.01509 -0.01368 -0.02794 2.32186 D65 -1.78461 0.00035 -0.01282 -0.02530 -0.03777 -1.82238 D66 0.22301 0.00059 -0.01272 -0.02210 -0.03537 0.18763 D67 1.66588 0.00106 0.03011 0.10581 0.13514 1.80102 D68 -1.59218 0.00189 0.01222 0.14174 0.15280 -1.43939 D69 -2.51487 0.00288 0.03045 0.12432 0.15496 -2.35990 D70 0.51026 0.00371 0.01257 0.16025 0.17262 0.68288 D71 -0.36949 0.00126 0.03326 0.09051 0.12373 -0.24576 D72 2.65564 0.00209 0.01538 0.12643 0.14138 2.79702 D73 -2.07683 -0.00269 -0.01786 -0.06957 -0.08595 -2.16278 D74 1.15893 -0.00208 -0.01932 -0.07943 -0.09765 1.06128 D75 -0.01966 -0.00169 -0.00929 -0.05004 -0.05925 -0.07891 D76 -3.06708 -0.00109 -0.01075 -0.05989 -0.07095 -3.13803 D77 2.05828 -0.00154 -0.01218 -0.05521 -0.06730 1.99098 D78 -0.98914 -0.00094 -0.01365 -0.06507 -0.07900 -1.06814 D79 0.21731 -0.00278 -0.04269 -0.07966 -0.12274 0.09457 D80 -2.84246 -0.00353 -0.02734 -0.10214 -0.12923 -2.97168 D81 -2.86369 -0.00312 -0.02972 -0.09492 -0.12485 -2.98853 D82 0.35973 -0.00387 -0.01436 -0.11740 -0.13134 0.22840 D83 0.37243 -0.00310 -0.03745 -0.12895 -0.16716 0.20526 D84 -2.67412 -0.00396 -0.02386 -0.15715 -0.18302 -2.85715 D85 -0.21565 0.00326 0.02736 0.11323 0.14116 -0.07449 D86 2.84823 0.00297 0.03090 0.12101 0.15241 3.00064 Item Value Threshold Converged? Maximum Force 0.013231 0.000450 NO RMS Force 0.002702 0.000300 NO Maximum Displacement 0.244881 0.001800 NO RMS Displacement 0.068635 0.001200 NO Predicted change in Energy=-1.166495D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118445 0.239890 -1.159299 2 6 0 1.641371 0.369245 -1.289010 3 6 0 0.560738 2.695728 -1.116977 4 6 0 -0.483878 1.599913 -0.826871 5 1 0 -0.295882 -0.116823 -2.141409 6 1 0 -0.157323 -0.520797 -0.390145 7 1 0 -1.435191 1.775708 -1.384180 8 1 0 -0.717566 1.638046 0.271597 9 6 0 1.963019 1.185884 -2.572932 10 1 0 3.067886 1.360041 -2.603500 11 6 0 1.151802 2.508673 -2.517282 12 1 0 1.777959 3.397004 -2.791767 13 1 0 0.104871 3.712076 -1.008250 14 1 0 2.137646 -0.631938 -1.339306 15 6 0 1.663596 2.456807 -0.111071 16 1 0 2.001249 3.274727 0.530214 17 6 0 2.179803 1.214165 -0.160757 18 1 0 2.873041 0.774533 0.561568 19 6 0 1.494167 0.520288 -3.849504 20 6 0 0.110896 2.340312 -3.611874 21 8 0 0.318880 1.143313 -4.319164 22 8 0 1.960777 -0.352971 -4.571665 23 8 0 -0.793153 3.053420 -4.030295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533904 0.000000 3 C 2.495708 2.570970 0.000000 4 C 1.524128 2.498960 1.541492 0.000000 5 H 1.124033 2.171588 3.113472 2.170377 0.000000 6 H 1.116374 2.198961 3.374898 2.189698 1.802587 7 H 2.196154 3.384144 2.213949 1.116465 2.335187 8 H 2.168229 3.099989 2.163537 1.123697 3.013301 9 C 2.509127 1.555254 2.523059 3.034379 2.643084 10 H 3.469821 2.178189 3.206181 3.978565 3.702647 11 C 2.838894 2.515051 1.531404 2.521663 3.021639 12 H 3.922538 3.382937 2.185940 3.493746 4.131678 13 H 3.475497 3.689740 1.119196 2.200172 4.013119 14 H 2.206731 1.118565 3.689097 3.480825 2.613575 15 C 2.898447 2.397071 1.511696 2.420389 3.819083 16 H 3.950904 3.446870 2.263526 3.289763 4.890500 17 C 2.489076 1.508892 2.393900 2.772672 3.438536 18 H 3.291660 2.259626 3.443145 3.725308 4.259421 19 C 3.034541 2.569167 3.615319 3.770221 2.554951 20 C 3.229079 3.409275 2.559920 2.942481 2.892274 21 O 3.292581 3.395585 3.566860 3.612342 2.590075 22 O 3.922997 3.376306 4.815552 4.879916 3.324818 23 O 4.121842 4.543826 3.232397 3.531326 3.723656 6 7 8 9 10 6 H 0.000000 7 H 2.809803 0.000000 8 H 2.326452 1.809844 0.000000 9 C 3.489007 3.648131 3.934633 0.000000 10 H 4.340331 4.683719 4.761630 1.118926 0.000000 11 C 3.926348 2.917822 3.468483 1.552721 2.235658 12 H 4.986208 3.864484 4.325018 2.229616 2.418382 13 H 4.285792 2.502526 2.572161 3.504653 4.105648 14 H 2.485990 4.308590 3.987490 2.203816 2.536043 15 C 3.501393 3.418652 2.546908 2.786693 3.063842 16 H 4.462342 4.209642 3.183955 3.740888 3.824120 17 C 2.919738 3.857496 2.959959 2.422062 2.603260 18 H 3.430269 4.832096 3.704348 3.289748 3.224661 19 C 3.972209 4.029273 4.808807 1.514093 2.175846 20 C 4.317109 2.769798 4.032478 2.417119 3.274376 21 O 4.293393 3.477185 4.732237 2.398819 3.247693 22 O 4.690375 5.120931 5.881739 2.522501 2.834392 23 O 5.141012 3.007770 4.529379 3.634293 4.450944 11 12 13 14 15 11 C 0.000000 12 H 1.120958 0.000000 13 H 2.195773 2.465649 0.000000 14 H 3.496134 4.297835 4.807519 0.000000 15 C 2.460583 2.843093 2.193229 3.357623 0.000000 16 H 3.255092 3.331721 2.480805 4.333099 1.092817 17 C 2.878497 3.442161 3.356061 2.190629 1.346513 18 H 3.930549 4.395612 4.330849 2.476346 2.178359 19 C 2.417790 3.078123 4.493371 2.835981 4.213632 20 C 1.519856 2.137352 2.942895 4.255179 3.831458 21 O 2.409304 3.088847 4.196009 3.916501 4.608858 22 O 3.614407 4.154969 5.715498 3.249191 5.280158 23 O 2.523650 2.874478 3.220719 5.423364 4.663891 16 17 18 19 20 16 H 0.000000 17 C 2.180651 0.000000 18 H 2.648013 1.093438 0.000000 19 C 5.198654 3.815550 4.628552 0.000000 20 C 4.647952 4.178372 5.243923 2.298345 0.000000 21 O 5.557855 4.556358 5.520985 1.410687 1.405817 22 O 6.260271 4.686149 5.334189 1.225489 3.405441 23 O 5.353121 5.214850 6.302342 3.417788 1.225115 21 22 23 21 O 0.000000 22 O 2.235721 0.000000 23 O 2.229030 4.413697 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891259 -0.454200 1.541383 2 6 0 0.953086 -1.333656 0.286156 3 6 0 1.294018 1.136785 -0.338806 4 6 0 1.322387 0.965532 1.192881 5 1 0 -0.168803 -0.436534 1.914753 6 1 0 1.521573 -0.876139 2.360507 7 1 0 0.687207 1.726161 1.707162 8 1 0 2.383071 1.119204 1.530566 9 6 0 -0.172188 -0.886303 -0.689779 10 1 0 -0.054562 -1.464464 -1.640511 11 6 0 -0.042281 0.646154 -0.903416 12 1 0 -0.129121 0.928117 -1.984851 13 1 0 1.477886 2.204774 -0.618432 14 1 0 0.833313 -2.417481 0.535483 15 6 0 2.380507 0.219606 -0.852176 16 1 0 3.154347 0.611940 -1.516627 17 6 0 2.233053 -1.061626 -0.465137 18 1 0 2.968095 -1.861514 -0.589638 19 6 0 -1.567705 -1.062593 -0.129483 20 6 0 -1.260647 1.214227 -0.194302 21 8 0 -2.085409 0.182109 0.286137 22 8 0 -2.336733 -2.013585 -0.051819 23 8 0 -1.685601 2.351774 -0.032111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3009942 0.8842377 0.6674249 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2597586318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.013765 -0.002449 -0.004411 Ang= -1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.152791297242 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9968 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000811921 0.001737429 -0.004455038 2 6 0.004803811 0.002382529 -0.004082780 3 6 -0.001999615 0.000037807 0.004230911 4 6 0.003576041 0.000579130 0.002974141 5 1 0.000339854 -0.001207138 0.000740262 6 1 0.001790888 0.000615426 0.001746430 7 1 0.001542698 0.000647708 -0.002323925 8 1 -0.002335897 0.000730001 -0.001555730 9 6 -0.005510458 -0.005147792 0.004350417 10 1 -0.000392671 0.001231007 -0.002999303 11 6 -0.004476551 -0.003318763 -0.003146692 12 1 0.001900645 -0.000670264 0.001303971 13 1 0.000536743 -0.000629413 -0.001155497 14 1 -0.001343697 0.000353924 0.000092971 15 6 0.004397362 -0.000481046 -0.008205450 16 1 -0.003347488 -0.001624900 0.003126133 17 6 -0.008097976 -0.001270040 0.002282218 18 1 0.003266736 0.001504745 -0.002952483 19 6 -0.001797042 0.001558196 -0.006239962 20 6 -0.001467991 0.000288282 -0.004769549 21 8 0.008258926 0.003143787 0.003333454 22 8 -0.008707009 0.008669145 0.011730422 23 8 0.008250768 -0.009129759 0.005975080 ------------------------------------------------------------------- Cartesian Forces: Max 0.011730422 RMS 0.004018739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016405239 RMS 0.002492020 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.15D-03 DEPred=-1.17D-02 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 8.10D-01 DXNew= 1.4270D+00 2.4304D+00 Trust test= 7.85D-01 RLast= 8.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.00494 0.00513 0.00705 0.00880 Eigenvalues --- 0.00921 0.01218 0.02006 0.02146 0.02901 Eigenvalues --- 0.03162 0.03629 0.04255 0.04503 0.04716 Eigenvalues --- 0.04933 0.05115 0.05195 0.05221 0.05439 Eigenvalues --- 0.05693 0.06475 0.07295 0.07557 0.07812 Eigenvalues --- 0.07915 0.08729 0.08990 0.09573 0.10534 Eigenvalues --- 0.12347 0.15612 0.15965 0.16076 0.18875 Eigenvalues --- 0.20685 0.22748 0.24422 0.24855 0.24941 Eigenvalues --- 0.26004 0.26520 0.26961 0.28344 0.28500 Eigenvalues --- 0.29440 0.30462 0.34244 0.36321 0.37116 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.38994 0.45149 Eigenvalues --- 0.47128 0.80255 1.02032 RFO step: Lambda=-9.02058936D-03 EMin= 4.49973252D-03 Quartic linear search produced a step of 0.42449. Iteration 1 RMS(Cart)= 0.06797623 RMS(Int)= 0.00711796 Iteration 2 RMS(Cart)= 0.00611807 RMS(Int)= 0.00073016 Iteration 3 RMS(Cart)= 0.00009701 RMS(Int)= 0.00072230 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00072230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89866 -0.00334 0.00292 -0.01146 -0.00861 2.89005 R2 2.88018 -0.00052 -0.00036 0.00167 0.00119 2.88137 R3 2.12411 -0.00039 -0.00059 0.00159 0.00100 2.12512 R4 2.10964 0.00034 -0.00106 0.00315 0.00209 2.11173 R5 2.93900 -0.00760 0.01272 -0.03394 -0.02135 2.91765 R6 2.11378 -0.00092 -0.00005 -0.00057 -0.00062 2.11316 R7 2.85139 -0.00278 0.00525 -0.01553 -0.01014 2.84125 R8 2.91300 -0.00389 0.00734 -0.01432 -0.00702 2.90598 R9 2.89393 -0.00265 0.00576 -0.00960 -0.00386 2.89007 R10 2.11497 -0.00090 -0.00065 -0.00039 -0.00105 2.11393 R11 2.85669 -0.00293 0.00245 -0.01512 -0.01253 2.84416 R12 2.10981 -0.00005 -0.00112 0.00199 0.00087 2.11069 R13 2.12348 -0.00101 -0.00060 -0.00052 -0.00111 2.12237 R14 2.11446 -0.00011 0.00003 0.00191 0.00194 2.11640 R15 2.93422 -0.00538 -0.00323 -0.01280 -0.01672 2.91749 R16 2.86122 -0.00745 0.00342 -0.02709 -0.02405 2.83717 R17 2.11830 0.00021 -0.00119 0.00305 0.00186 2.12016 R18 2.87211 -0.00630 -0.00024 -0.02361 -0.02370 2.84841 R19 2.06513 -0.00042 -0.00013 -0.00009 -0.00022 2.06490 R20 2.54454 -0.00149 -0.00282 -0.00672 -0.00918 2.53537 R21 2.06630 -0.00048 0.00020 -0.00028 -0.00007 2.06622 R22 2.66581 -0.01034 0.01457 -0.03922 -0.02442 2.64140 R23 2.31584 -0.01641 0.01000 -0.02543 -0.01543 2.30041 R24 2.65661 -0.00810 0.01053 -0.02967 -0.01858 2.63803 R25 2.31513 -0.01344 0.00766 -0.02107 -0.01341 2.30173 A1 1.91299 0.00039 0.00617 0.00604 0.01056 1.92356 A2 1.89531 -0.00089 0.00747 -0.00720 0.00058 1.89589 A3 1.94011 -0.00045 -0.00899 -0.01248 -0.02097 1.91914 A4 1.90507 0.00073 -0.00452 0.00932 0.00491 1.90998 A5 1.93920 -0.00015 0.00763 -0.00176 0.00670 1.94591 A6 1.86993 0.00037 -0.00798 0.00627 -0.00201 1.86792 A7 1.89592 -0.00143 0.00759 -0.01743 -0.01017 1.88575 A8 1.94853 -0.00033 -0.01018 -0.00581 -0.01585 1.93268 A9 1.91588 0.00029 -0.00058 -0.00765 -0.00845 1.90743 A10 1.91889 0.00074 0.00996 0.00776 0.01803 1.93691 A11 1.82292 0.00016 -0.00165 0.01610 0.01411 1.83703 A12 1.95681 0.00054 -0.00383 0.00760 0.00353 1.96034 A13 1.92496 -0.00153 0.00119 -0.01968 -0.01889 1.90608 A14 1.92970 0.00007 0.00875 0.00643 0.01506 1.94476 A15 1.83051 0.00103 -0.00173 0.01685 0.01491 1.84542 A16 1.93581 0.00062 -0.01153 -0.00452 -0.01556 1.92025 A17 1.88343 -0.00102 0.00545 -0.01010 -0.00494 1.87850 A18 1.95631 0.00077 -0.00152 0.01121 0.00959 1.96590 A19 1.90232 -0.00035 0.00028 0.00489 0.00312 1.90544 A20 1.94804 0.00003 0.00503 -0.00994 -0.00469 1.94335 A21 1.90253 0.00090 -0.00161 0.01806 0.01695 1.91948 A22 1.95147 -0.00062 -0.00403 -0.02023 -0.02361 1.92786 A23 1.87631 0.00019 0.00757 0.00994 0.01777 1.89408 A24 1.88118 -0.00011 -0.00716 -0.00102 -0.00830 1.87288 A25 1.88441 0.00021 0.00744 0.01393 0.02139 1.90579 A26 1.88566 0.00164 -0.00375 0.01215 0.00712 1.89279 A27 1.98358 -0.00080 0.01293 -0.01534 -0.00095 1.98263 A28 1.96521 -0.00047 -0.00725 -0.00218 -0.00880 1.95641 A29 1.92960 0.00086 -0.01437 -0.00279 -0.01736 1.91224 A30 1.81619 -0.00147 0.00506 -0.00659 -0.00264 1.81355 A31 1.91609 0.00049 0.00701 0.00414 0.01017 1.92626 A32 1.92059 0.00006 -0.00396 0.00324 -0.00054 1.92005 A33 1.99077 -0.00019 -0.00389 -0.01244 -0.01558 1.97519 A34 1.95467 -0.00035 -0.00604 -0.00667 -0.01211 1.94255 A35 1.81072 -0.00118 0.00753 -0.00325 0.00369 1.81441 A36 1.86920 0.00111 -0.00043 0.01435 0.01402 1.88322 A37 2.09162 -0.00005 -0.00362 -0.00204 -0.00603 2.08559 A38 1.98339 0.00014 0.00167 0.00505 0.00507 1.98846 A39 2.20672 -0.00002 0.00201 0.00069 0.00230 2.20902 A40 1.99057 0.00012 0.00312 0.00389 0.00541 1.99598 A41 2.08869 -0.00014 -0.00426 -0.00182 -0.00645 2.08224 A42 2.20152 0.00012 0.00134 0.00247 0.00345 2.20496 A43 1.92255 0.00251 0.00447 0.01758 0.01729 1.93984 A44 2.33531 -0.00073 0.00407 0.00175 0.00425 2.33956 A45 2.02165 -0.00170 -0.00789 -0.00917 -0.01859 2.00306 A46 1.93407 0.00115 -0.00117 0.00825 0.00413 1.93821 A47 2.32798 -0.00015 0.00764 0.00417 0.01099 2.33897 A48 2.01857 -0.00095 -0.00611 -0.00593 -0.01283 2.00574 A49 1.90901 -0.00082 0.00409 -0.00545 -0.00338 1.90563 D1 -1.21142 0.00009 0.02240 0.01717 0.04018 -1.17125 D2 2.95293 0.00033 0.01122 0.02287 0.03442 2.98735 D3 0.77189 -0.00034 0.02423 0.02283 0.04702 0.81891 D4 0.86835 0.00067 0.02480 0.02770 0.05276 0.92111 D5 -1.25048 0.00091 0.01362 0.03339 0.04700 -1.20348 D6 2.85166 0.00024 0.02662 0.03336 0.05961 2.91127 D7 2.92122 0.00032 0.01444 0.02368 0.03869 2.95990 D8 0.80238 0.00056 0.00326 0.02937 0.03293 0.83531 D9 -1.37866 -0.00011 0.01626 0.02934 0.04554 -1.33312 D10 0.27234 -0.00038 -0.03933 -0.03899 -0.07844 0.19390 D11 2.43638 -0.00139 -0.04084 -0.06807 -0.10930 2.32708 D12 -1.77085 -0.00092 -0.04764 -0.06380 -0.11159 -1.88244 D13 -1.80141 0.00004 -0.04936 -0.03939 -0.08850 -1.88992 D14 0.36263 -0.00097 -0.05087 -0.06847 -0.11936 0.24326 D15 2.43858 -0.00050 -0.05767 -0.06420 -0.12165 2.31693 D16 2.42342 -0.00078 -0.04138 -0.05182 -0.09317 2.33025 D17 -1.69572 -0.00180 -0.04289 -0.08090 -0.12403 -1.81976 D18 0.38023 -0.00133 -0.04969 -0.07663 -0.12632 0.25391 D19 3.04583 0.00106 0.00912 0.04161 0.05035 3.09618 D20 0.91586 0.00054 0.01563 0.02894 0.04386 0.95973 D21 -1.09011 0.00177 0.00464 0.03796 0.04312 -1.04699 D22 -1.10044 0.00019 0.00749 0.02809 0.03542 -1.06502 D23 3.05277 -0.00032 0.01401 0.01541 0.02893 3.08171 D24 1.04680 0.00090 0.00301 0.02443 0.02819 1.07499 D25 1.00214 0.00130 0.00713 0.05025 0.05768 1.05982 D26 -1.12783 0.00079 0.01364 0.03758 0.05119 -1.07664 D27 -3.13380 0.00201 0.00265 0.04660 0.05045 -3.08336 D28 -1.02813 0.00048 0.02797 -0.00812 0.02040 -1.00773 D29 2.04344 0.00199 0.03079 0.05786 0.08881 2.13225 D30 1.00174 -0.00096 0.03564 -0.02339 0.01204 1.01378 D31 -2.20987 0.00055 0.03846 0.04259 0.08045 -2.12942 D32 3.07879 0.00031 0.04460 -0.00037 0.04454 3.12333 D33 -0.13282 0.00182 0.04742 0.06561 0.11295 -0.01987 D34 0.86709 -0.00042 0.02413 0.02851 0.05190 0.91899 D35 -1.29492 0.00021 0.02027 0.05152 0.07144 -1.22348 D36 2.92686 0.00057 0.02654 0.05814 0.08419 3.01105 D37 3.01451 -0.00064 0.01634 0.01365 0.02944 3.04394 D38 0.85250 -0.00001 0.01247 0.03666 0.04898 0.90148 D39 -1.20890 0.00035 0.01874 0.04328 0.06173 -1.14717 D40 -1.15658 0.00094 0.01815 0.04055 0.05874 -1.09783 D41 2.96460 0.00156 0.01429 0.06357 0.07829 3.04289 D42 0.90319 0.00193 0.02055 0.07018 0.09104 0.99423 D43 -1.14791 0.00010 0.01257 0.01463 0.02771 -1.12019 D44 2.97627 0.00018 0.01807 0.01804 0.03647 3.01274 D45 0.87536 -0.00117 0.02431 0.00565 0.02944 0.90481 D46 2.99143 0.00065 0.00851 0.02320 0.03186 3.02330 D47 0.83242 0.00073 0.01401 0.02660 0.04062 0.87304 D48 -1.26848 -0.00062 0.02025 0.01422 0.03359 -1.23489 D49 0.84235 -0.00003 0.01409 0.01885 0.03296 0.87532 D50 -1.31666 0.00005 0.01959 0.02226 0.04172 -1.27493 D51 2.86562 -0.00130 0.02582 0.00987 0.03470 2.90032 D52 -2.21463 0.00070 0.03781 0.04763 0.08479 -2.12985 D53 0.98120 -0.00059 0.03678 -0.02132 0.01492 0.99612 D54 2.01636 0.00242 0.03477 0.06653 0.10140 2.11776 D55 -1.07099 0.00113 0.03374 -0.00242 0.03153 -1.03946 D56 -0.12017 0.00184 0.04647 0.07194 0.11820 -0.00198 D57 3.07567 0.00056 0.04544 0.00299 0.04833 3.12399 D58 0.20830 -0.00040 -0.02765 -0.03560 -0.06337 0.14493 D59 2.34724 -0.00022 -0.03183 -0.03308 -0.06521 2.28203 D60 -1.92593 0.00026 -0.03081 -0.02115 -0.05235 -1.97828 D61 -1.87114 -0.00145 -0.02997 -0.05956 -0.08928 -1.96043 D62 0.26780 -0.00127 -0.03414 -0.05704 -0.09113 0.17667 D63 2.27782 -0.00079 -0.03313 -0.04512 -0.07826 2.19955 D64 2.32186 -0.00131 -0.01186 -0.05095 -0.06239 2.25947 D65 -1.82238 -0.00113 -0.01603 -0.04843 -0.06424 -1.88662 D66 0.18763 -0.00066 -0.01502 -0.03651 -0.05137 0.13626 D67 1.80102 0.00118 0.05737 0.04187 0.09896 1.89998 D68 -1.43939 0.00221 0.06486 0.17778 0.24223 -1.19716 D69 -2.35990 0.00152 0.06578 0.04705 0.11315 -2.24675 D70 0.68288 0.00255 0.07328 0.18296 0.25642 0.93930 D71 -0.24576 0.00054 0.05252 0.03913 0.09251 -0.15325 D72 2.79702 0.00156 0.06002 0.17504 0.23578 3.03280 D73 -2.16278 0.00017 -0.03649 0.02406 -0.01156 -2.17434 D74 1.06128 -0.00072 -0.04145 -0.07991 -0.12098 0.94030 D75 -0.07891 -0.00010 -0.02515 0.02037 -0.00513 -0.08404 D76 -3.13803 -0.00099 -0.03012 -0.08360 -0.11455 3.03060 D77 1.99098 -0.00058 -0.02857 0.01762 -0.01082 1.98016 D78 -1.06814 -0.00147 -0.03354 -0.08635 -0.12024 -1.18839 D79 0.09457 0.00048 -0.05210 0.01319 -0.03897 0.05560 D80 -2.97168 -0.00114 -0.05486 -0.05761 -0.11257 -3.08425 D81 -2.98853 -0.00091 -0.05300 -0.06106 -0.11439 -3.10292 D82 0.22840 -0.00253 -0.05575 -0.13186 -0.18799 0.04041 D83 0.20526 -0.00059 -0.07096 -0.02742 -0.09931 0.10595 D84 -2.85715 -0.00142 -0.07769 -0.13669 -0.21368 -3.07083 D85 -0.07449 0.00062 0.05992 0.00475 0.06474 -0.00975 D86 3.00064 0.00135 0.06470 0.08893 0.15258 -3.12997 Item Value Threshold Converged? Maximum Force 0.016405 0.000450 NO RMS Force 0.002492 0.000300 NO Maximum Displacement 0.421493 0.001800 NO RMS Displacement 0.070911 0.001200 NO Predicted change in Energy=-5.875268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158479 0.228402 -1.155101 2 6 0 1.673992 0.379530 -1.293958 3 6 0 0.558470 2.691791 -1.115560 4 6 0 -0.483610 1.584715 -0.884870 5 1 0 -0.249666 -0.194417 -2.113894 6 1 0 -0.079181 -0.505463 -0.346571 7 1 0 -1.377228 1.748184 -1.534677 8 1 0 -0.831566 1.638879 0.181604 9 6 0 1.958388 1.186873 -2.578913 10 1 0 3.062260 1.350019 -2.674509 11 6 0 1.179210 2.517497 -2.502373 12 1 0 1.841326 3.391701 -2.739267 13 1 0 0.101072 3.708685 -1.025717 14 1 0 2.169850 -0.622015 -1.332476 15 6 0 1.641174 2.451617 -0.098065 16 1 0 1.893454 3.239894 0.615355 17 6 0 2.193347 1.230900 -0.168781 18 1 0 2.957012 0.825527 0.500555 19 6 0 1.436731 0.534427 -3.826429 20 6 0 0.153634 2.401983 -3.600941 21 8 0 0.338406 1.231129 -4.338328 22 8 0 1.737732 -0.469337 -4.445887 23 8 0 -0.790136 3.086725 -3.953078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529347 0.000000 3 C 2.495964 2.573473 0.000000 4 C 1.524758 2.505009 1.537779 0.000000 5 H 1.124563 2.168449 3.159106 2.174981 0.000000 6 H 1.117480 2.180452 3.349683 2.195945 1.802566 7 H 2.193675 3.352775 2.193851 1.116927 2.319609 8 H 2.180920 3.168763 2.173352 1.123109 2.994811 9 C 2.487083 1.543954 2.523083 2.998569 2.645696 10 H 3.463896 2.185191 3.240314 3.978829 3.697084 11 C 2.845521 2.505191 1.529361 2.500274 3.089836 12 H 3.917655 3.345160 2.184495 3.479844 4.198046 13 H 3.483160 3.691789 1.118642 2.207474 4.067107 14 H 2.190956 1.118236 3.691193 3.480066 2.578277 15 C 2.873742 2.392651 1.505067 2.425961 3.826269 16 H 3.900479 3.446059 2.253590 3.262012 4.882239 17 C 2.473564 1.503524 2.388182 2.793576 3.432682 18 H 3.305986 2.250629 3.442059 3.785980 4.261269 19 C 2.977175 2.548273 3.574124 3.666549 2.511558 20 C 3.272095 3.424029 2.534758 2.907069 3.019148 21 O 3.342270 3.431793 3.545164 3.567507 2.706680 22 O 3.716202 3.264858 4.740724 4.672722 3.076284 23 O 4.110785 4.524572 3.166420 3.429853 3.800079 6 7 8 9 10 6 H 0.000000 7 H 2.859274 0.000000 8 H 2.333078 1.804250 0.000000 9 C 3.463963 3.540033 3.950773 0.000000 10 H 4.327905 4.600740 4.837634 1.119950 0.000000 11 C 3.920372 2.839657 3.466832 1.543871 2.222277 12 H 4.959963 3.809367 4.329922 2.213749 2.379777 13 H 4.272327 2.507584 2.571291 3.495938 4.129220 14 H 2.458401 4.270889 4.051244 2.206897 2.546834 15 C 3.430116 3.416054 2.617862 2.802643 3.141825 16 H 4.341001 4.188699 3.190161 3.797691 3.970005 17 C 2.865476 3.857754 3.072347 2.421958 2.654782 18 H 3.421641 4.876382 3.888006 3.257444 3.219814 19 C 3.935578 3.826708 4.735959 1.501368 2.152779 20 C 4.370168 2.653382 3.982536 2.403783 3.228778 21 O 4.373129 3.327341 4.686670 2.392037 3.194028 22 O 4.484069 4.805779 5.697327 2.505457 2.863951 23 O 5.139666 2.825780 4.381047 3.612776 4.414957 11 12 13 14 15 11 C 0.000000 12 H 1.121940 0.000000 13 H 2.182160 2.462766 0.000000 14 H 3.493789 4.265783 4.809252 0.000000 15 C 2.449172 2.810653 2.193780 3.354174 0.000000 16 H 3.279059 3.358460 2.474977 4.334141 1.092701 17 C 2.851220 3.376445 3.354306 2.188157 1.341658 18 H 3.878262 4.280941 4.335723 2.464753 2.175762 19 C 2.398334 3.083769 4.438906 2.845105 4.197393 20 C 1.507316 2.137833 2.888255 4.284346 3.805966 21 O 2.394249 3.079584 4.143429 3.977873 4.600720 22 O 3.606990 4.222665 5.641994 3.146961 5.238783 23 O 2.511352 2.913922 3.122584 5.420685 4.601712 16 17 18 19 20 16 H 0.000000 17 C 2.177352 0.000000 18 H 2.640739 1.093399 0.000000 19 C 5.220880 3.799464 4.595518 0.000000 20 C 4.637480 4.160719 5.212140 2.277047 0.000000 21 O 5.567071 4.563543 5.516919 1.397767 1.395986 22 O 6.276848 4.625151 5.256483 1.217323 3.386411 23 O 5.300537 5.163929 6.244115 3.389572 1.218021 21 22 23 21 O 0.000000 22 O 2.204829 0.000000 23 O 2.205733 4.390735 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866897 -0.556415 1.502380 2 6 0 0.976846 -1.340054 0.193670 3 6 0 1.254212 1.179968 -0.248277 4 6 0 1.193984 0.913822 1.265098 5 1 0 -0.185288 -0.648041 1.888584 6 1 0 1.538868 -1.006011 2.273794 7 1 0 0.440469 1.581215 1.749173 8 1 0 2.194707 1.161092 1.710951 9 6 0 -0.147147 -0.857652 -0.748520 10 1 0 -0.055412 -1.385904 -1.731792 11 6 0 -0.033871 0.674614 -0.899739 12 1 0 -0.064282 0.981023 -1.978598 13 1 0 1.392378 2.268362 -0.466607 14 1 0 0.896658 -2.439309 0.382509 15 6 0 2.388200 0.336714 -0.766177 16 1 0 3.218768 0.815455 -1.290542 17 6 0 2.259261 -0.971824 -0.499438 18 1 0 2.984048 -1.755648 -0.735712 19 6 0 -1.526729 -1.064519 -0.193484 20 6 0 -1.280435 1.198807 -0.233929 21 8 0 -2.113367 0.152262 0.165753 22 8 0 -2.206824 -2.046951 0.039269 23 8 0 -1.688336 2.313063 0.041069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3096136 0.9061129 0.6794680 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.3431339961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999724 -0.018742 0.007370 -0.012100 Ang= -2.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.157339131015 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9967 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003968936 -0.001155612 -0.002034355 2 6 0.003936273 -0.000733848 -0.002758097 3 6 -0.002706656 0.000847657 0.003260284 4 6 0.000414607 0.000300146 0.003498021 5 1 -0.000044817 -0.000554639 0.001142879 6 1 0.000006083 0.001381476 0.001662162 7 1 0.000132238 -0.000125440 -0.002146021 8 1 -0.000022824 0.000108172 -0.001705514 9 6 0.005550353 -0.000688190 0.004352735 10 1 0.000377441 0.000727371 -0.000390544 11 6 0.002153295 0.006543307 -0.001159975 12 1 0.001060946 0.000049726 0.001222023 13 1 -0.000587790 -0.000711581 0.000515054 14 1 0.000421040 0.000371858 -0.000953524 15 6 0.000042445 0.003539597 -0.000479170 16 1 -0.000290623 -0.000479636 0.000964646 17 6 0.001354316 -0.003450546 0.001718215 18 1 0.000561810 0.000624437 -0.000224533 19 6 -0.007734161 -0.006196362 0.000780119 20 6 -0.004979938 -0.002640234 0.000448683 21 8 0.002591276 0.001990636 -0.003795093 22 8 0.004923567 -0.005828070 -0.002831665 23 8 -0.003189946 0.006079774 -0.001086330 ------------------------------------------------------------------- Cartesian Forces: Max 0.007734161 RMS 0.002682656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007464012 RMS 0.001591602 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.55D-03 DEPred=-5.88D-03 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 8.44D-01 DXNew= 2.4000D+00 2.5322D+00 Trust test= 7.74D-01 RLast= 8.44D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00360 0.00499 0.00653 0.00683 0.00842 Eigenvalues --- 0.00880 0.01274 0.02006 0.02151 0.02908 Eigenvalues --- 0.03179 0.03602 0.04249 0.04498 0.04780 Eigenvalues --- 0.04955 0.05056 0.05118 0.05208 0.05506 Eigenvalues --- 0.05650 0.06481 0.07425 0.07675 0.07850 Eigenvalues --- 0.08040 0.08697 0.08946 0.09465 0.10622 Eigenvalues --- 0.12375 0.15745 0.15923 0.16005 0.18966 Eigenvalues --- 0.20819 0.23000 0.24443 0.24984 0.25356 Eigenvalues --- 0.26035 0.26565 0.27060 0.28481 0.28524 Eigenvalues --- 0.30182 0.30470 0.34282 0.36340 0.37091 Eigenvalues --- 0.37221 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37258 0.38978 0.46906 Eigenvalues --- 0.49279 0.80258 1.07591 RFO step: Lambda=-3.72389859D-03 EMin= 3.60133033D-03 Quartic linear search produced a step of 0.03328. Iteration 1 RMS(Cart)= 0.05187591 RMS(Int)= 0.00238242 Iteration 2 RMS(Cart)= 0.00229335 RMS(Int)= 0.00094081 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00094080 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89005 0.00401 -0.00029 0.00028 -0.00018 2.88987 R2 2.88137 0.00079 0.00004 0.00259 0.00230 2.88367 R3 2.12512 -0.00075 0.00003 -0.00712 -0.00708 2.11803 R4 2.11173 0.00029 0.00007 -0.00357 -0.00350 2.10823 R5 2.91765 -0.00106 -0.00071 -0.02183 -0.02263 2.89502 R6 2.11316 -0.00011 -0.00002 -0.00647 -0.00649 2.10667 R7 2.84125 0.00157 -0.00034 0.00086 0.00072 2.84197 R8 2.90598 -0.00005 -0.00023 -0.00736 -0.00767 2.89831 R9 2.89007 0.00358 -0.00013 0.00328 0.00305 2.89312 R10 2.11393 -0.00037 -0.00003 -0.00706 -0.00710 2.10683 R11 2.84416 0.00108 -0.00042 0.00139 0.00129 2.84545 R12 2.11069 0.00112 0.00003 -0.00212 -0.00209 2.10860 R13 2.12237 -0.00161 -0.00004 -0.01070 -0.01073 2.11164 R14 2.11640 0.00051 0.00006 -0.00360 -0.00354 2.11286 R15 2.91749 0.00570 -0.00056 0.00551 0.00410 2.92160 R16 2.83717 0.00672 -0.00080 0.00794 0.00662 2.84379 R17 2.12016 0.00041 0.00006 -0.00377 -0.00371 2.11645 R18 2.84841 0.00520 -0.00079 0.00326 0.00274 2.85115 R19 2.06490 0.00022 -0.00001 -0.00206 -0.00206 2.06284 R20 2.53537 0.00342 -0.00031 0.00428 0.00460 2.53996 R21 2.06622 0.00002 0.00000 -0.00261 -0.00262 2.06361 R22 2.64140 0.00477 -0.00081 0.00227 0.00170 2.64310 R23 2.30041 0.00746 -0.00051 0.00293 0.00242 2.30282 R24 2.63803 0.00555 -0.00062 0.00558 0.00563 2.64367 R25 2.30173 0.00620 -0.00045 0.00327 0.00282 2.30455 A1 1.92356 -0.00006 0.00035 0.00385 0.00358 1.92713 A2 1.89589 -0.00012 0.00002 -0.00370 -0.00362 1.89227 A3 1.91914 0.00058 -0.00070 -0.00382 -0.00427 1.91487 A4 1.90998 0.00035 0.00016 0.00887 0.00907 1.91905 A5 1.94591 -0.00096 0.00022 -0.01201 -0.01146 1.93445 A6 1.86792 0.00023 -0.00007 0.00710 0.00697 1.87489 A7 1.88575 -0.00009 -0.00034 -0.01147 -0.01180 1.87394 A8 1.93268 0.00091 -0.00053 -0.00045 -0.00109 1.93159 A9 1.90743 -0.00084 -0.00028 -0.00676 -0.00696 1.90047 A10 1.93691 -0.00070 0.00060 0.00016 0.00091 1.93783 A11 1.83703 0.00077 0.00047 0.01541 0.01540 1.85243 A12 1.96034 -0.00008 0.00012 0.00307 0.00338 1.96372 A13 1.90608 -0.00051 -0.00063 -0.01244 -0.01299 1.89308 A14 1.94476 -0.00010 0.00050 -0.00065 -0.00038 1.94437 A15 1.84542 0.00014 0.00050 0.01402 0.01444 1.85986 A16 1.92025 0.00044 -0.00052 0.00074 0.00047 1.92072 A17 1.87850 -0.00002 -0.00016 -0.00654 -0.00708 1.87142 A18 1.96590 0.00001 0.00032 0.00448 0.00498 1.97089 A19 1.90544 0.00112 0.00010 0.00785 0.00721 1.91266 A20 1.94335 -0.00066 -0.00016 -0.01323 -0.01345 1.92990 A21 1.91948 -0.00019 0.00056 0.01158 0.01251 1.93198 A22 1.92786 -0.00028 -0.00079 -0.01310 -0.01362 1.91425 A23 1.89408 -0.00054 0.00059 0.00301 0.00356 1.89764 A24 1.87288 0.00052 -0.00028 0.00426 0.00395 1.87683 A25 1.90579 0.00005 0.00071 0.00480 0.00519 1.91098 A26 1.89279 0.00016 0.00024 0.01269 0.01245 1.90524 A27 1.98263 -0.00092 -0.00003 -0.02053 -0.01919 1.96344 A28 1.95641 -0.00033 -0.00029 -0.00887 -0.00844 1.94796 A29 1.91224 0.00021 -0.00058 0.00502 0.00468 1.91692 A30 1.81355 0.00083 -0.00009 0.00634 0.00477 1.81832 A31 1.92626 -0.00075 0.00034 -0.00267 -0.00287 1.92339 A32 1.92005 0.00042 -0.00002 0.00140 0.00122 1.92128 A33 1.97519 -0.00010 -0.00052 -0.00266 -0.00212 1.97307 A34 1.94255 -0.00009 -0.00040 -0.00767 -0.00761 1.93494 A35 1.81441 0.00044 0.00012 0.00208 0.00111 1.81552 A36 1.88322 0.00008 0.00047 0.00949 0.01018 1.89340 A37 2.08559 0.00046 -0.00020 0.00241 0.00207 2.08767 A38 1.98846 0.00006 0.00017 0.00358 0.00337 1.99182 A39 2.20902 -0.00053 0.00008 -0.00649 -0.00655 2.20247 A40 1.99598 0.00008 0.00018 0.00036 0.00014 1.99612 A41 2.08224 0.00039 -0.00021 0.00340 0.00318 2.08542 A42 2.20496 -0.00048 0.00011 -0.00372 -0.00360 2.20136 A43 1.93984 -0.00198 0.00058 0.00659 -0.00066 1.93918 A44 2.33956 -0.00219 0.00014 -0.01577 -0.01857 2.32098 A45 2.00306 0.00426 -0.00062 0.01566 0.01169 2.01475 A46 1.93821 -0.00135 0.00014 0.00076 -0.00325 1.93496 A47 2.33897 -0.00221 0.00037 -0.01345 -0.01417 2.32480 A48 2.00574 0.00358 -0.00043 0.01535 0.01371 2.01945 A49 1.90563 0.00231 -0.00011 0.00562 0.00268 1.90831 D1 -1.17125 -0.00026 0.00134 0.03109 0.03293 -1.13831 D2 2.98735 0.00010 0.00115 0.03858 0.04002 3.02736 D3 0.81891 0.00016 0.00157 0.03970 0.04129 0.86020 D4 0.92111 0.00006 0.00176 0.04196 0.04394 0.96505 D5 -1.20348 0.00042 0.00156 0.04946 0.05102 -1.15246 D6 2.91127 0.00048 0.00198 0.05057 0.05230 2.96357 D7 2.95990 0.00060 0.00129 0.04623 0.04784 3.00775 D8 0.83531 0.00096 0.00110 0.05373 0.05493 0.89024 D9 -1.33312 0.00102 0.00152 0.05484 0.05620 -1.27692 D10 0.19390 -0.00050 -0.00261 -0.05957 -0.06230 0.13159 D11 2.32708 -0.00052 -0.00364 -0.07940 -0.08327 2.24380 D12 -1.88244 -0.00041 -0.00371 -0.07495 -0.07886 -1.96130 D13 -1.88992 -0.00054 -0.00295 -0.06289 -0.06575 -1.95567 D14 0.24326 -0.00055 -0.00397 -0.08273 -0.08672 0.15654 D15 2.31693 -0.00044 -0.00405 -0.07828 -0.08231 2.23462 D16 2.33025 -0.00046 -0.00310 -0.06998 -0.07305 2.25720 D17 -1.81976 -0.00048 -0.00413 -0.08981 -0.09402 -1.91378 D18 0.25391 -0.00037 -0.00420 -0.08536 -0.08961 0.16430 D19 3.09618 -0.00056 0.00168 0.03870 0.04036 3.13655 D20 0.95973 -0.00028 0.00146 0.03868 0.03963 0.99936 D21 -1.04699 -0.00089 0.00144 0.03452 0.03697 -1.01002 D22 -1.06502 0.00008 0.00118 0.03078 0.03197 -1.03305 D23 3.08171 0.00035 0.00096 0.03076 0.03124 3.11295 D24 1.07499 -0.00025 0.00094 0.02660 0.02858 1.10357 D25 1.05982 0.00007 0.00192 0.04413 0.04631 1.10613 D26 -1.07664 0.00034 0.00170 0.04411 0.04558 -1.03106 D27 -3.08336 -0.00026 0.00168 0.03995 0.04292 -3.04043 D28 -1.00773 0.00059 0.00068 0.00555 0.00643 -1.00130 D29 2.13225 0.00060 0.00296 0.02876 0.03189 2.16414 D30 1.01378 0.00049 0.00040 -0.00293 -0.00262 1.01116 D31 -2.12942 0.00050 0.00268 0.02029 0.02284 -2.10658 D32 3.12333 0.00008 0.00148 0.00888 0.01052 3.13385 D33 -0.01987 0.00009 0.00376 0.03210 0.03598 0.01611 D34 0.91899 0.00014 0.00173 0.04123 0.04230 0.96129 D35 -1.22348 0.00040 0.00238 0.06110 0.06312 -1.16036 D36 3.01105 0.00025 0.00280 0.06164 0.06400 3.07506 D37 3.04394 0.00029 0.00098 0.03332 0.03395 3.07789 D38 0.90148 0.00055 0.00163 0.05319 0.05477 0.95625 D39 -1.14717 0.00039 0.00205 0.05372 0.05565 -1.09152 D40 -1.09783 0.00033 0.00196 0.04749 0.04935 -1.04849 D41 3.04289 0.00059 0.00261 0.06736 0.07017 3.11305 D42 0.99423 0.00044 0.00303 0.06789 0.07105 1.06528 D43 -1.12019 0.00028 0.00092 0.02904 0.03015 -1.09004 D44 3.01274 0.00061 0.00121 0.03960 0.04085 3.05359 D45 0.90481 0.00028 0.00098 0.02824 0.02835 0.93316 D46 3.02330 0.00045 0.00106 0.03752 0.03874 3.06204 D47 0.87304 0.00079 0.00135 0.04808 0.04944 0.92249 D48 -1.23489 0.00045 0.00112 0.03672 0.03694 -1.19795 D49 0.87532 0.00018 0.00110 0.03576 0.03687 0.91218 D50 -1.27493 0.00051 0.00139 0.04632 0.04757 -1.22737 D51 2.90032 0.00017 0.00115 0.03496 0.03506 2.93538 D52 -2.12985 0.00021 0.00282 0.02919 0.03193 -2.09792 D53 0.99612 -0.00022 0.00050 -0.00262 -0.00237 0.99375 D54 2.11776 0.00073 0.00337 0.03965 0.04316 2.16092 D55 -1.03946 0.00030 0.00105 0.00785 0.00885 -1.03060 D56 -0.00198 0.00018 0.00393 0.04039 0.04430 0.04232 D57 3.12399 -0.00025 0.00161 0.00858 0.00999 3.13399 D58 0.14493 -0.00037 -0.00211 -0.05703 -0.05923 0.08570 D59 2.28203 -0.00042 -0.00217 -0.06239 -0.06484 2.21720 D60 -1.97828 -0.00012 -0.00174 -0.05371 -0.05588 -2.03415 D61 -1.96043 -0.00033 -0.00297 -0.06595 -0.06871 -2.02914 D62 0.17667 -0.00038 -0.00303 -0.07131 -0.07431 0.10236 D63 2.19955 -0.00008 -0.00260 -0.06263 -0.06535 2.13420 D64 2.25947 -0.00091 -0.00208 -0.07126 -0.07286 2.18661 D65 -1.88662 -0.00096 -0.00214 -0.07662 -0.07846 -1.96508 D66 0.13626 -0.00066 -0.00171 -0.06794 -0.06951 0.06676 D67 1.89998 0.00210 0.00329 0.16137 0.16408 2.06406 D68 -1.19716 -0.00066 0.00806 -0.03659 -0.02835 -1.22550 D69 -2.24675 0.00168 0.00377 0.15698 0.16089 -2.08586 D70 0.93930 -0.00108 0.00853 -0.04098 -0.03153 0.90777 D71 -0.15325 0.00185 0.00308 0.15258 0.15597 0.00272 D72 3.03280 -0.00090 0.00785 -0.04538 -0.03646 2.99634 D73 -2.17434 0.00027 -0.00038 -0.03096 -0.03074 -2.20508 D74 0.94030 0.00155 -0.00403 0.10262 0.09876 1.03906 D75 -0.08404 -0.00041 -0.00017 -0.03428 -0.03463 -0.11867 D76 3.03060 0.00087 -0.00381 0.09929 0.09487 3.12547 D77 1.98016 -0.00025 -0.00036 -0.03771 -0.03814 1.94202 D78 -1.18839 0.00103 -0.00400 0.09587 0.09137 -1.09702 D79 0.05560 0.00015 -0.00130 -0.01546 -0.01684 0.03876 D80 -3.08425 0.00014 -0.00375 -0.04060 -0.04428 -3.12853 D81 -3.10292 -0.00030 -0.00381 -0.04983 -0.05370 3.12657 D82 0.04041 -0.00031 -0.00626 -0.07497 -0.08114 -0.04073 D83 0.10595 -0.00213 -0.00331 -0.18062 -0.18456 -0.07861 D84 -3.07083 -0.00010 -0.00711 -0.02477 -0.02965 -3.10048 D85 -0.00975 0.00148 0.00215 0.13230 0.13514 0.12539 D86 -3.12997 0.00055 0.00508 0.02682 0.03085 -3.09912 Item Value Threshold Converged? Maximum Force 0.007464 0.000450 NO RMS Force 0.001592 0.000300 NO Maximum Displacement 0.224834 0.001800 NO RMS Displacement 0.051376 0.001200 NO Predicted change in Energy=-2.528441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187059 0.209026 -1.130699 2 6 0 1.697943 0.382209 -1.291476 3 6 0 0.544448 2.683254 -1.107002 4 6 0 -0.483365 1.562003 -0.910295 5 1 0 -0.215383 -0.270314 -2.060484 6 1 0 -0.024191 -0.481715 -0.280475 7 1 0 -1.331136 1.700216 -1.622502 8 1 0 -0.898246 1.633172 0.124818 9 6 0 1.932662 1.176301 -2.580386 10 1 0 3.030164 1.328397 -2.730236 11 6 0 1.178145 2.522792 -2.491400 12 1 0 1.867050 3.380658 -2.700750 13 1 0 0.071656 3.688934 -1.017301 14 1 0 2.205358 -0.609483 -1.334566 15 6 0 1.630723 2.453045 -0.090000 16 1 0 1.845486 3.222877 0.653535 17 6 0 2.211280 1.243484 -0.170576 18 1 0 3.008136 0.867519 0.474535 19 6 0 1.341160 0.501338 -3.788353 20 6 0 0.159680 2.445200 -3.601840 21 8 0 0.359233 1.301189 -4.381924 22 8 0 1.635846 -0.508559 -4.403379 23 8 0 -0.710557 3.205702 -3.991122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529252 0.000000 3 C 2.500019 2.580580 0.000000 4 C 1.525973 2.509047 1.533721 0.000000 5 H 1.120815 2.162863 3.195315 2.179939 0.000000 6 H 1.115630 2.175829 3.320170 2.187303 1.802686 7 H 2.184133 3.319946 2.179432 1.115822 2.306453 8 H 2.186871 3.211073 2.168275 1.117430 2.977433 9 C 2.466646 1.531981 2.523669 2.962289 2.641418 10 H 3.448877 2.177181 3.263328 3.963792 3.679405 11 C 2.861341 2.508406 1.530973 2.486690 3.151039 12 H 3.917484 3.317431 2.185333 3.469537 4.251595 13 H 3.483668 3.695188 1.114886 2.200758 4.104420 14 H 2.187475 1.114800 3.694932 3.482038 2.549898 15 C 2.864061 2.395084 1.505749 2.436434 3.835049 16 H 3.875200 3.445901 2.254635 3.260003 4.880109 17 C 2.467674 1.503904 2.393358 2.812429 3.428124 18 H 3.311928 2.251872 3.444983 3.819770 4.255827 19 C 2.912134 2.525051 3.547556 3.568911 2.450267 20 C 3.332831 3.458319 2.535535 2.904817 3.144911 21 O 3.434083 3.491065 3.559428 3.581927 2.861623 22 O 3.650253 3.237478 4.716453 4.580385 2.995491 23 O 4.238845 4.589235 3.188439 3.499266 4.006900 6 7 8 9 10 6 H 0.000000 7 H 2.875755 0.000000 8 H 2.324001 1.801393 0.000000 9 C 3.444979 3.441570 3.942194 0.000000 10 H 4.313574 4.515115 4.865863 1.118079 0.000000 11 C 3.919294 2.779948 3.456504 1.546043 2.216663 12 H 4.934820 3.770265 4.322545 2.208615 2.359127 13 H 4.236321 2.507807 2.543875 3.495697 4.154401 14 H 2.469478 4.233723 4.097762 2.194415 2.526575 15 C 3.374587 3.418761 2.667212 2.814830 3.192823 16 H 4.253477 4.194016 3.214773 3.828096 4.054926 17 C 2.825902 3.855569 3.147740 2.426794 2.688799 18 H 3.403745 4.890832 3.996041 3.253389 3.237816 19 C 3.890474 3.642717 4.648537 1.504870 2.157863 20 C 4.430813 2.587531 3.958103 2.407682 3.201034 21 O 4.488612 3.260518 4.690649 2.395164 3.140491 22 O 4.444635 4.627629 5.613662 2.500031 2.849200 23 O 5.276082 2.874364 4.410107 3.618736 4.371167 11 12 13 14 15 11 C 0.000000 12 H 1.119978 0.000000 13 H 2.181095 2.480418 0.000000 14 H 3.493505 4.231091 4.809337 0.000000 15 C 2.444671 2.780707 2.194993 3.355328 0.000000 16 H 3.290301 3.358063 2.481002 4.332324 1.091608 17 C 2.844331 3.329833 3.357850 2.188240 1.344090 18 H 3.858182 4.207182 4.336919 2.469582 2.174824 19 C 2.407267 3.122487 4.410345 2.828751 4.191757 20 C 1.508764 2.145264 2.869577 4.319307 3.807499 21 O 2.395206 3.069861 4.135785 4.042924 4.622128 22 O 3.613066 4.251872 5.615262 3.122842 5.232243 23 O 2.506538 2.887859 3.112714 5.487758 4.611599 16 17 18 19 20 16 H 0.000000 17 C 2.175077 0.000000 18 H 2.632775 1.092015 0.000000 19 C 5.233688 3.794233 4.591853 0.000000 20 C 4.642730 4.174537 5.217242 2.282384 0.000000 21 O 5.590857 4.600963 5.548869 1.398667 1.398968 22 O 6.288080 4.617078 5.250792 1.218602 3.397973 23 O 5.301556 5.194614 6.264014 3.400624 1.219515 21 22 23 21 O 0.000000 22 O 2.214812 0.000000 23 O 2.219087 4.412630 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.918602 -0.647205 1.461837 2 6 0 1.037585 -1.328648 0.097986 3 6 0 1.209010 1.233302 -0.159722 4 6 0 1.130599 0.857785 1.325250 5 1 0 -0.103429 -0.853742 1.872958 6 1 0 1.658992 -1.089630 2.169448 7 1 0 0.295925 1.417020 1.810671 8 1 0 2.080210 1.169747 1.824816 9 6 0 -0.120649 -0.823546 -0.768231 10 1 0 -0.064485 -1.297342 -1.779400 11 6 0 -0.052757 0.718430 -0.857381 12 1 0 -0.067442 1.057300 -1.924763 13 1 0 1.298283 2.336178 -0.296346 14 1 0 1.001225 -2.437455 0.207553 15 6 0 2.376578 0.474873 -0.733178 16 1 0 3.207324 1.022387 -1.182286 17 6 0 2.298077 -0.857378 -0.573426 18 1 0 3.038359 -1.589945 -0.901792 19 6 0 -1.464712 -1.098276 -0.149643 20 6 0 -1.325753 1.179488 -0.191592 21 8 0 -2.151424 0.091760 0.112098 22 8 0 -2.100772 -2.121137 0.035216 23 8 0 -1.795859 2.280944 0.038654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3042811 0.9061613 0.6756388 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0507323989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999632 -0.019789 0.000161 -0.018534 Ang= -3.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158006727253 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9967 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004150027 -0.000399805 0.002045203 2 6 0.001756229 0.000962372 0.003769787 3 6 0.002218738 -0.001100257 0.001983763 4 6 0.000661886 -0.001008983 0.000671147 5 1 -0.001771429 -0.001250069 -0.000050392 6 1 -0.000448936 -0.000328402 0.002144934 7 1 -0.002012216 0.000121514 -0.002143059 8 1 -0.000621122 -0.000676320 0.001332070 9 6 0.000153116 -0.001079775 0.002964222 10 1 0.001547902 0.000193527 -0.001863489 11 6 -0.000290257 0.001344462 0.000697812 12 1 0.000463796 0.001281471 0.000099285 13 1 -0.001149320 0.001573782 0.001029739 14 1 0.001697218 -0.001804769 -0.000501690 15 6 -0.002199657 -0.001236133 0.000788318 16 1 0.000894627 0.000998595 0.000160458 17 6 0.000785703 0.000829009 -0.000848026 18 1 0.000116729 -0.000427906 0.001087515 19 6 0.007923855 0.006356937 -0.011314420 20 6 0.004344218 0.004533973 -0.007525326 21 8 -0.005342297 -0.002460180 0.003911678 22 8 -0.002076143 -0.005962962 0.000661096 23 8 -0.002502611 -0.000460081 0.000899375 ------------------------------------------------------------------- Cartesian Forces: Max 0.011314420 RMS 0.002800092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007245735 RMS 0.001497997 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.68D-04 DEPred=-2.53D-03 R= 2.64D-01 Trust test= 2.64D-01 RLast= 6.05D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00337 0.00521 0.00677 0.00762 0.00876 Eigenvalues --- 0.01204 0.01906 0.02145 0.02598 0.02999 Eigenvalues --- 0.03229 0.03617 0.04265 0.04487 0.04819 Eigenvalues --- 0.04938 0.05005 0.05072 0.05214 0.05560 Eigenvalues --- 0.05649 0.06494 0.07478 0.07759 0.07930 Eigenvalues --- 0.08033 0.08624 0.09055 0.09415 0.10686 Eigenvalues --- 0.12401 0.15569 0.15855 0.15993 0.19008 Eigenvalues --- 0.20729 0.23136 0.23778 0.24456 0.24830 Eigenvalues --- 0.25961 0.26344 0.26962 0.28414 0.28525 Eigenvalues --- 0.29342 0.30431 0.34487 0.36444 0.37058 Eigenvalues --- 0.37145 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37259 0.40283 0.45195 Eigenvalues --- 0.47248 0.80309 1.02601 RFO step: Lambda=-2.13514558D-03 EMin= 3.37086326D-03 Quartic linear search produced a step of -0.38987. Iteration 1 RMS(Cart)= 0.03070287 RMS(Int)= 0.00100000 Iteration 2 RMS(Cart)= 0.00094807 RMS(Int)= 0.00027782 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00027782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88987 0.00635 0.00007 0.01578 0.01589 2.90575 R2 2.88367 -0.00009 -0.00090 -0.00073 -0.00157 2.88210 R3 2.11803 0.00121 0.00276 -0.00067 0.00209 2.12013 R4 2.10823 0.00192 0.00136 0.00280 0.00416 2.11240 R5 2.89502 0.00725 0.00882 -0.00342 0.00541 2.90044 R6 2.10667 0.00240 0.00253 0.00149 0.00402 2.11069 R7 2.84197 0.00049 -0.00028 0.00179 0.00153 2.84350 R8 2.89831 0.00315 0.00299 -0.00221 0.00078 2.89909 R9 2.89312 0.00513 -0.00119 0.01420 0.01303 2.90615 R10 2.10683 0.00199 0.00277 0.00055 0.00332 2.11014 R11 2.84545 -0.00017 -0.00050 0.00185 0.00125 2.84671 R12 2.10860 0.00291 0.00081 0.00620 0.00702 2.11561 R13 2.11164 0.00142 0.00418 -0.00367 0.00051 2.11215 R14 2.11286 0.00180 0.00138 0.00287 0.00425 2.11712 R15 2.92160 0.00369 -0.00160 0.02022 0.01874 2.94034 R16 2.84379 0.00567 -0.00258 0.02281 0.02072 2.86451 R17 2.11645 0.00125 0.00145 0.00217 0.00361 2.12006 R18 2.85115 0.00353 -0.00107 0.01840 0.01687 2.86802 R19 2.06284 0.00099 0.00080 0.00163 0.00243 2.06527 R20 2.53996 -0.00020 -0.00179 0.00601 0.00413 2.54409 R21 2.06361 0.00087 0.00102 0.00087 0.00189 2.06550 R22 2.64310 0.00149 -0.00066 0.00524 0.00479 2.64789 R23 2.30282 0.00411 -0.00094 0.00750 0.00656 2.30938 R24 2.64367 0.00083 -0.00220 0.00988 0.00734 2.65100 R25 2.30455 0.00121 -0.00110 0.00531 0.00421 2.30876 A1 1.92713 -0.00102 -0.00139 0.00135 -0.00015 1.92698 A2 1.89227 0.00100 0.00141 0.00372 0.00518 1.89746 A3 1.91487 0.00062 0.00167 0.00043 0.00209 1.91696 A4 1.91905 -0.00028 -0.00353 0.00327 -0.00019 1.91885 A5 1.93445 0.00005 0.00447 -0.01490 -0.01045 1.92400 A6 1.87489 -0.00031 -0.00272 0.00666 0.00390 1.87879 A7 1.87394 0.00226 0.00460 0.00279 0.00733 1.88127 A8 1.93159 0.00003 0.00043 0.00620 0.00672 1.93831 A9 1.90047 -0.00132 0.00271 -0.00950 -0.00686 1.89360 A10 1.93783 -0.00081 -0.00036 -0.00832 -0.00870 1.92912 A11 1.85243 -0.00035 -0.00600 0.00793 0.00209 1.85451 A12 1.96372 0.00026 -0.00132 0.00091 -0.00044 1.96328 A13 1.89308 0.00234 0.00507 -0.00143 0.00363 1.89671 A14 1.94437 -0.00054 0.00015 -0.00823 -0.00799 1.93638 A15 1.85986 -0.00105 -0.00563 0.00888 0.00322 1.86309 A16 1.92072 -0.00060 -0.00018 0.00660 0.00638 1.92710 A17 1.87142 -0.00008 0.00276 -0.00485 -0.00208 1.86934 A18 1.97089 0.00005 -0.00194 -0.00091 -0.00284 1.96805 A19 1.91266 0.00073 -0.00281 0.00714 0.00426 1.91691 A20 1.92990 -0.00028 0.00524 -0.00883 -0.00348 1.92642 A21 1.93198 -0.00076 -0.00488 0.00025 -0.00464 1.92734 A22 1.91425 0.00027 0.00531 -0.00496 0.00038 1.91463 A23 1.89764 -0.00020 -0.00139 -0.00029 -0.00157 1.89607 A24 1.87683 0.00024 -0.00154 0.00667 0.00508 1.88191 A25 1.91098 0.00015 -0.00202 0.00146 -0.00042 1.91056 A26 1.90524 -0.00142 -0.00485 0.00531 0.00036 1.90560 A27 1.96344 0.00225 0.00748 -0.00734 -0.00018 1.96326 A28 1.94796 0.00064 0.00329 -0.00343 -0.00028 1.94769 A29 1.91692 -0.00131 -0.00183 -0.00009 -0.00206 1.91486 A30 1.81832 -0.00030 -0.00186 0.00403 0.00270 1.82102 A31 1.92339 -0.00061 0.00112 -0.00654 -0.00530 1.91809 A32 1.92128 -0.00039 -0.00048 -0.00120 -0.00168 1.91960 A33 1.97307 0.00131 0.00083 0.00413 0.00483 1.97790 A34 1.93494 0.00069 0.00297 -0.00053 0.00243 1.93737 A35 1.81552 -0.00034 -0.00043 -0.00056 -0.00098 1.81454 A36 1.89340 -0.00063 -0.00397 0.00489 0.00093 1.89433 A37 2.08767 -0.00018 -0.00081 0.00205 0.00127 2.08894 A38 1.99182 0.00062 -0.00131 0.00341 0.00199 1.99381 A39 2.20247 -0.00042 0.00255 -0.00496 -0.00238 2.20009 A40 1.99612 0.00030 -0.00006 -0.00046 -0.00057 1.99556 A41 2.08542 0.00005 -0.00124 0.00362 0.00231 2.08773 A42 2.20136 -0.00034 0.00141 -0.00279 -0.00146 2.19990 A43 1.93918 -0.00092 0.00026 -0.00757 -0.00650 1.93268 A44 2.32098 0.00087 0.00724 -0.00441 0.00169 2.32267 A45 2.01475 0.00055 -0.00456 0.01872 0.01303 2.02778 A46 1.93496 0.00029 0.00127 -0.00037 -0.00035 1.93461 A47 2.32480 0.00031 0.00552 -0.00720 -0.00273 2.32207 A48 2.01945 -0.00039 -0.00534 0.01328 0.00687 2.02632 A49 1.90831 0.00151 -0.00105 0.01325 0.01296 1.92128 D1 -1.13831 0.00062 -0.01284 0.04100 0.02804 -1.11027 D2 3.02736 0.00016 -0.01560 0.04572 0.03001 3.05737 D3 0.86020 0.00073 -0.01610 0.04696 0.03082 0.89102 D4 0.96505 0.00029 -0.01713 0.04817 0.03098 0.99604 D5 -1.15246 -0.00017 -0.01989 0.05289 0.03295 -1.11951 D6 2.96357 0.00039 -0.02039 0.05413 0.03376 2.99733 D7 3.00775 0.00082 -0.01865 0.05853 0.03985 3.04760 D8 0.89024 0.00037 -0.02141 0.06325 0.04181 0.93205 D9 -1.27692 0.00093 -0.02191 0.06449 0.04263 -1.23430 D10 0.13159 -0.00064 0.02429 -0.06904 -0.04474 0.08685 D11 2.24380 -0.00001 0.03247 -0.07623 -0.04373 2.20007 D12 -1.96130 -0.00038 0.03075 -0.07341 -0.04259 -2.00389 D13 -1.95567 -0.00105 0.02563 -0.07657 -0.05095 -2.00662 D14 0.15654 -0.00042 0.03381 -0.08376 -0.04995 0.10659 D15 2.23462 -0.00079 0.03209 -0.08095 -0.04880 2.18582 D16 2.25720 -0.00052 0.02848 -0.07763 -0.04919 2.20801 D17 -1.91378 0.00011 0.03666 -0.08481 -0.04818 -1.96196 D18 0.16430 -0.00026 0.03494 -0.08200 -0.04704 0.11726 D19 3.13655 -0.00058 -0.01574 0.03073 0.01497 -3.13167 D20 0.99936 -0.00056 -0.01545 0.03065 0.01535 1.01472 D21 -1.01002 -0.00061 -0.01441 0.02666 0.01192 -0.99810 D22 -1.03305 0.00042 -0.01247 0.03515 0.02265 -1.01040 D23 3.11295 0.00043 -0.01218 0.03507 0.02303 3.13598 D24 1.10357 0.00038 -0.01114 0.03107 0.01959 1.12316 D25 1.10613 0.00003 -0.01806 0.03644 0.01834 1.12447 D26 -1.03106 0.00005 -0.01777 0.03636 0.01872 -1.01234 D27 -3.04043 0.00000 -0.01673 0.03236 0.01528 -3.02515 D28 -1.00130 -0.00051 -0.00251 0.01577 0.01327 -0.98803 D29 2.16414 -0.00106 -0.01243 -0.00035 -0.01282 2.15132 D30 1.01116 0.00130 0.00102 0.01851 0.01954 1.03070 D31 -2.10658 0.00075 -0.00891 0.00239 -0.00655 -2.11313 D32 3.13385 0.00023 -0.00410 0.01405 0.00992 -3.13941 D33 0.01611 -0.00033 -0.01403 -0.00207 -0.01617 -0.00006 D34 0.96129 0.00038 -0.01649 0.04584 0.02950 0.99079 D35 -1.16036 0.00010 -0.02461 0.05538 0.03086 -1.12950 D36 3.07506 -0.00023 -0.02495 0.05033 0.02543 3.10049 D37 3.07789 0.00085 -0.01324 0.04792 0.03478 3.11268 D38 0.95625 0.00056 -0.02135 0.05747 0.03614 0.99239 D39 -1.09152 0.00024 -0.02170 0.05241 0.03072 -1.06081 D40 -1.04849 -0.00012 -0.01924 0.04765 0.02850 -1.01999 D41 3.11305 -0.00041 -0.02736 0.05719 0.02986 -3.14028 D42 1.06528 -0.00073 -0.02770 0.05214 0.02443 1.08972 D43 -1.09004 0.00054 -0.01175 0.02949 0.01786 -1.07218 D44 3.05359 0.00034 -0.01593 0.03534 0.01946 3.07305 D45 0.93316 0.00053 -0.01105 0.02707 0.01614 0.94930 D46 3.06204 0.00007 -0.01511 0.03645 0.02141 3.08345 D47 0.92249 -0.00013 -0.01928 0.04230 0.02301 0.94550 D48 -1.19795 0.00006 -0.01440 0.03403 0.01969 -1.17826 D49 0.91218 0.00043 -0.01437 0.03665 0.02235 0.93453 D50 -1.22737 0.00023 -0.01854 0.04250 0.02395 -1.20342 D51 2.93538 0.00042 -0.01367 0.03423 0.02063 2.95601 D52 -2.09792 0.00078 -0.01245 0.00500 -0.00750 -2.10541 D53 0.99375 0.00111 0.00093 0.01492 0.01589 1.00964 D54 2.16092 -0.00137 -0.01683 0.00463 -0.01225 2.14867 D55 -1.03060 -0.00104 -0.00345 0.01455 0.01113 -1.01947 D56 0.04232 -0.00059 -0.01727 0.00027 -0.01704 0.02529 D57 3.13399 -0.00027 -0.00390 0.01019 0.00635 3.14033 D58 0.08570 -0.00041 0.02309 -0.05650 -0.03339 0.05231 D59 2.21720 -0.00085 0.02528 -0.06283 -0.03749 2.17971 D60 -2.03415 -0.00145 0.02178 -0.05768 -0.03580 -2.06995 D61 -2.02914 -0.00006 0.02679 -0.05969 -0.03292 -2.06206 D62 0.10236 -0.00050 0.02897 -0.06602 -0.03702 0.06534 D63 2.13420 -0.00110 0.02548 -0.06087 -0.03533 2.09887 D64 2.18661 0.00136 0.02841 -0.06023 -0.03193 2.15468 D65 -1.96508 0.00092 0.03059 -0.06656 -0.03602 -2.00111 D66 0.06676 0.00032 0.02710 -0.06141 -0.03434 0.03242 D67 2.06406 -0.00254 -0.06397 0.03827 -0.02546 2.03860 D68 -1.22550 0.00189 0.01105 0.09972 0.11055 -1.11495 D69 -2.08586 -0.00174 -0.06273 0.03503 -0.02760 -2.11345 D70 0.90777 0.00270 0.01229 0.09648 0.10841 1.01618 D71 0.00272 -0.00180 -0.06081 0.03321 -0.02744 -0.02472 D72 2.99634 0.00263 0.01421 0.09467 0.10857 3.10492 D73 -2.20508 0.00143 0.01198 0.07982 0.09163 -2.11345 D74 1.03906 -0.00129 -0.03850 0.00543 -0.03301 1.00605 D75 -0.11867 0.00117 0.01350 0.07374 0.08715 -0.03152 D76 3.12547 -0.00155 -0.03699 -0.00065 -0.03749 3.08798 D77 1.94202 0.00150 0.01487 0.07510 0.08987 2.03189 D78 -1.09702 -0.00122 -0.03562 0.00071 -0.03477 -1.13179 D79 0.03876 -0.00045 0.00656 -0.03526 -0.02868 0.01009 D80 -3.12853 0.00016 0.01726 -0.01778 -0.00056 -3.12910 D81 3.12657 -0.00008 0.02093 -0.02431 -0.00341 3.12315 D82 -0.04073 0.00052 0.03163 -0.00684 0.02470 -0.01603 D83 -0.07861 0.00256 0.07195 0.01176 0.08416 0.00555 D84 -3.10048 -0.00108 0.01156 -0.03627 -0.02582 -3.12631 D85 0.12539 -0.00225 -0.05269 -0.05463 -0.10817 0.01722 D86 -3.09912 -0.00001 -0.01203 0.00435 -0.00728 -3.10640 Item Value Threshold Converged? Maximum Force 0.007246 0.000450 NO RMS Force 0.001498 0.000300 NO Maximum Displacement 0.165645 0.001800 NO RMS Displacement 0.030737 0.001200 NO Predicted change in Energy=-1.770000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198343 0.197808 -1.119478 2 6 0 1.714221 0.384807 -1.297073 3 6 0 0.537198 2.678157 -1.106232 4 6 0 -0.485933 1.548110 -0.933725 5 1 0 -0.210020 -0.316177 -2.029297 6 1 0 -0.001924 -0.461489 -0.239268 7 1 0 -1.313402 1.671385 -1.677671 8 1 0 -0.931210 1.622438 0.088752 9 6 0 1.940271 1.180110 -2.590186 10 1 0 3.039372 1.323913 -2.752772 11 6 0 1.193230 2.541353 -2.490409 12 1 0 1.894330 3.398817 -2.668873 13 1 0 0.049470 3.677373 -1.003403 14 1 0 2.237044 -0.600937 -1.346997 15 6 0 1.615663 2.447663 -0.080042 16 1 0 1.822447 3.215505 0.669676 17 6 0 2.223023 1.250018 -0.176051 18 1 0 3.020032 0.879164 0.473512 19 6 0 1.328406 0.504033 -3.801095 20 6 0 0.190423 2.493109 -3.628583 21 8 0 0.321415 1.302705 -4.359178 22 8 0 1.548191 -0.558202 -4.363959 23 8 0 -0.687438 3.257580 -3.999526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537659 0.000000 3 C 2.503423 2.584812 0.000000 4 C 1.525140 2.515149 1.534132 0.000000 5 H 1.121923 2.174910 3.221245 2.179902 0.000000 6 H 1.117832 2.186394 3.301463 2.180602 1.807933 7 H 2.183662 3.311591 2.182854 1.119534 2.300325 8 H 2.182952 3.232730 2.167661 1.117701 2.960485 9 C 2.482380 1.534845 2.532760 2.960701 2.679034 10 H 3.465142 2.181056 3.287239 3.973282 3.711046 11 C 2.891618 2.519161 1.537868 2.495874 3.216708 12 H 3.939982 3.316404 2.191576 3.478722 4.317236 13 H 3.484682 3.701166 1.116640 2.196650 4.131372 14 H 2.201377 1.116927 3.701337 3.493393 2.556314 15 C 2.855008 2.397134 1.506413 2.440220 3.843374 16 H 3.865913 3.448575 2.257091 3.267984 4.887551 17 C 2.469115 1.504713 2.397253 2.828670 3.436159 18 H 3.311162 2.254884 3.449120 3.836613 4.257479 19 C 2.926071 2.536375 3.551775 3.550174 2.485713 20 C 3.400599 3.493256 2.552792 2.934747 3.257324 21 O 3.425143 3.486967 3.538374 3.527856 2.886442 22 O 3.594482 3.212884 4.702011 4.510068 2.932666 23 O 4.294356 4.617797 3.194779 3.515968 4.108707 6 7 8 9 10 6 H 0.000000 7 H 2.887582 0.000000 8 H 2.305195 1.807959 0.000000 9 C 3.463204 3.414736 3.951932 0.000000 10 H 4.330686 4.497023 4.891717 1.120329 0.000000 11 C 3.938666 2.774994 3.465505 1.555958 2.226933 12 H 4.939709 3.775718 4.329399 2.220577 2.371368 13 H 4.209124 2.517150 2.525331 3.511314 4.187908 14 H 2.501896 4.228292 4.128268 2.192196 2.514952 15 C 3.332433 3.425558 2.682545 2.830704 3.230053 16 H 4.204141 4.210451 3.233878 3.844921 4.095384 17 C 2.807783 3.865064 3.187162 2.431643 2.703956 18 H 3.381956 4.902433 4.038912 3.262315 3.256852 19 C 3.922834 3.584800 4.635472 1.515836 2.167623 20 C 4.500456 2.596686 3.979285 2.421611 3.201652 21 O 4.493394 3.162125 4.631995 2.401053 3.157259 22 O 4.407412 4.513969 5.543397 2.514304 2.891695 23 O 5.333006 2.880774 4.409890 3.634140 4.379792 11 12 13 14 15 11 C 0.000000 12 H 1.121889 0.000000 13 H 2.193152 2.500978 0.000000 14 H 3.502987 4.226445 4.817413 0.000000 15 C 2.448897 2.772074 2.194935 3.359352 0.000000 16 H 3.291889 3.344350 2.481121 4.336368 1.092894 17 C 2.843286 3.307498 3.361681 2.190284 1.346276 18 H 3.858096 4.182157 4.339987 2.473463 2.176893 19 C 2.426282 3.159426 4.419598 2.840630 4.207904 20 C 1.517692 2.155145 2.883386 4.355159 3.824332 21 O 2.405537 3.118474 4.119979 4.045580 4.614869 22 O 3.639152 4.318695 5.610668 3.094900 5.233710 23 O 2.515418 2.907940 3.113842 5.520567 4.617640 16 17 18 19 20 16 H 0.000000 17 C 2.176891 0.000000 18 H 2.632713 1.093018 0.000000 19 C 5.252043 3.807595 4.612439 0.000000 20 C 4.654072 4.194844 5.238195 2.298084 0.000000 21 O 5.585810 4.595372 5.551290 1.401201 1.402851 22 O 6.297107 4.611251 5.256754 1.222074 3.419768 23 O 5.301202 5.207692 6.277760 3.418336 1.221743 21 22 23 21 O 0.000000 22 O 2.228896 0.000000 23 O 2.229052 4.437459 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934290 -0.694030 1.443279 2 6 0 1.061946 -1.320724 0.044939 3 6 0 1.183229 1.256845 -0.105671 4 6 0 1.079231 0.822023 1.361870 5 1 0 -0.069952 -0.960229 1.866775 6 1 0 1.712546 -1.120929 2.122708 7 1 0 0.201669 1.323879 1.842893 8 1 0 2.000861 1.155227 1.899299 9 6 0 -0.106343 -0.806925 -0.807621 10 1 0 -0.046335 -1.255614 -1.832421 11 6 0 -0.056790 0.747388 -0.859227 12 1 0 -0.038786 1.114149 -1.919320 13 1 0 1.260124 2.367760 -0.188371 14 1 0 1.044473 -2.436060 0.101918 15 6 0 2.377565 0.545187 -0.685657 16 1 0 3.204189 1.126209 -1.102222 17 6 0 2.316413 -0.796979 -0.600166 18 1 0 3.078636 -1.498976 -0.947879 19 6 0 -1.455386 -1.119193 -0.190911 20 6 0 -1.365649 1.176924 -0.222221 21 8 0 -2.138437 0.060920 0.131791 22 8 0 -2.038153 -2.164450 0.056647 23 8 0 -1.843217 2.268715 0.047180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2905771 0.9064582 0.6742969 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.2668998607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.010705 0.001801 -0.009278 Ang= -1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159221820557 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000869720 -0.000326581 0.000788616 2 6 -0.001855246 0.001504211 0.001616260 3 6 0.002506496 -0.001903320 -0.001488046 4 6 0.000850985 -0.000319000 -0.000932383 5 1 -0.000267229 -0.000738644 0.000709643 6 1 0.000857038 -0.000207962 0.000441589 7 1 -0.000269691 0.000271952 -0.000388192 8 1 -0.001006375 -0.000305538 0.000865069 9 6 -0.003095367 0.002049429 -0.002802209 10 1 -0.000639689 0.000401132 -0.001223063 11 6 0.000536624 -0.002451842 -0.004091197 12 1 -0.000487970 -0.000660966 0.000736466 13 1 -0.000040911 0.000755871 -0.000008063 14 1 -0.000039085 -0.000736095 -0.000026328 15 6 0.000581414 -0.002590188 -0.001694387 16 1 0.000259411 0.000210662 -0.000290090 17 6 -0.002853591 0.002084333 -0.000150651 18 1 -0.000160819 -0.000055891 0.000190910 19 6 0.000129445 0.002796032 0.000628855 20 6 -0.000535269 -0.003856889 0.004111004 21 8 0.001607708 0.001975051 0.000878525 22 8 -0.002091180 0.006038315 0.002283466 23 8 0.005143579 -0.003934072 -0.000155794 ------------------------------------------------------------------- Cartesian Forces: Max 0.006038315 RMS 0.001846182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006676356 RMS 0.001435095 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.22D-03 DEPred=-1.77D-03 R= 6.86D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 4.0363D+00 1.1571D+00 Trust test= 6.86D-01 RLast= 3.86D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00340 0.00506 0.00676 0.00743 0.00873 Eigenvalues --- 0.01187 0.01952 0.02114 0.02859 0.03173 Eigenvalues --- 0.03204 0.03580 0.04254 0.04498 0.04819 Eigenvalues --- 0.04936 0.05032 0.05104 0.05216 0.05492 Eigenvalues --- 0.05633 0.06457 0.07473 0.07770 0.07943 Eigenvalues --- 0.08066 0.08665 0.08924 0.09433 0.10648 Eigenvalues --- 0.12417 0.15700 0.15923 0.16012 0.19006 Eigenvalues --- 0.20807 0.23019 0.24405 0.24990 0.25497 Eigenvalues --- 0.26020 0.26531 0.27040 0.28533 0.28555 Eigenvalues --- 0.30287 0.30612 0.34047 0.36266 0.37078 Eigenvalues --- 0.37135 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37278 0.38356 0.46827 Eigenvalues --- 0.49747 0.80241 1.08622 RFO step: Lambda=-9.96081930D-04 EMin= 3.39859529D-03 Quartic linear search produced a step of -0.18848. Iteration 1 RMS(Cart)= 0.02007815 RMS(Int)= 0.00038923 Iteration 2 RMS(Cart)= 0.00036814 RMS(Int)= 0.00014194 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90575 -0.00152 -0.00299 -0.00093 -0.00390 2.90185 R2 2.88210 -0.00053 0.00030 -0.00271 -0.00235 2.87975 R3 2.12013 -0.00014 -0.00039 0.00161 0.00121 2.12134 R4 2.11240 0.00032 -0.00078 0.00214 0.00135 2.11375 R5 2.90044 0.00225 -0.00102 0.01046 0.00941 2.90985 R6 2.11069 0.00063 -0.00076 0.00330 0.00254 2.11323 R7 2.84350 -0.00142 -0.00029 -0.00244 -0.00278 2.84071 R8 2.89909 0.00067 -0.00015 0.00422 0.00410 2.90319 R9 2.90615 -0.00184 -0.00246 -0.00408 -0.00652 2.89963 R10 2.11014 0.00069 -0.00063 0.00326 0.00263 2.11278 R11 2.84671 -0.00186 -0.00024 -0.00482 -0.00505 2.84165 R12 2.11561 0.00049 -0.00132 0.00374 0.00242 2.11803 R13 2.11215 0.00117 -0.00010 0.00333 0.00323 2.11538 R14 2.11712 -0.00040 -0.00080 0.00102 0.00022 2.11734 R15 2.94034 -0.00588 -0.00353 -0.01043 -0.01394 2.92639 R16 2.86451 -0.00485 -0.00391 -0.00425 -0.00835 2.85617 R17 2.12006 -0.00093 -0.00068 -0.00067 -0.00135 2.11872 R18 2.86802 -0.00539 -0.00318 -0.00881 -0.01177 2.85625 R19 2.06527 0.00000 -0.00046 0.00145 0.00099 2.06626 R20 2.54409 -0.00372 -0.00078 -0.00513 -0.00597 2.53813 R21 2.06550 0.00002 -0.00036 0.00138 0.00102 2.06652 R22 2.64789 -0.00510 -0.00090 -0.00869 -0.00974 2.63814 R23 2.30938 -0.00668 -0.00124 -0.00090 -0.00214 2.30725 R24 2.65100 -0.00617 -0.00138 -0.00959 -0.01089 2.64012 R25 2.30876 -0.00611 -0.00079 -0.00184 -0.00263 2.30613 A1 1.92698 -0.00074 0.00003 -0.00383 -0.00395 1.92304 A2 1.89746 0.00035 -0.00098 0.00610 0.00521 1.90266 A3 1.91696 -0.00030 -0.00039 -0.00731 -0.00768 1.90928 A4 1.91885 -0.00006 0.00004 0.00176 0.00184 1.92070 A5 1.92400 0.00103 0.00197 0.00279 0.00477 1.92876 A6 1.87879 -0.00027 -0.00073 0.00065 -0.00010 1.87868 A7 1.88127 0.00122 -0.00138 0.01181 0.01040 1.89168 A8 1.93831 -0.00108 -0.00127 -0.00332 -0.00455 1.93375 A9 1.89360 0.00011 0.00129 -0.00866 -0.00745 1.88615 A10 1.92912 0.00051 0.00164 -0.00048 0.00115 1.93028 A11 1.85451 -0.00107 -0.00039 0.00191 0.00160 1.85612 A12 1.96328 0.00036 0.00008 -0.00059 -0.00056 1.96272 A13 1.89671 0.00137 -0.00068 0.00187 0.00109 1.89780 A14 1.93638 -0.00014 0.00151 -0.00088 0.00072 1.93710 A15 1.86309 -0.00033 -0.00061 0.00521 0.00458 1.86766 A16 1.92710 -0.00050 -0.00120 -0.00278 -0.00401 1.92309 A17 1.86934 -0.00042 0.00039 -0.00030 0.00019 1.86953 A18 1.96805 0.00008 0.00054 -0.00272 -0.00224 1.96581 A19 1.91691 -0.00061 -0.00080 0.00138 0.00044 1.91735 A20 1.92642 0.00019 0.00066 0.00170 0.00245 1.92886 A21 1.92734 0.00009 0.00088 -0.00476 -0.00390 1.92344 A22 1.91463 0.00024 -0.00007 -0.00123 -0.00129 1.91333 A23 1.89607 0.00032 0.00030 0.00477 0.00514 1.90121 A24 1.88191 -0.00022 -0.00096 -0.00187 -0.00284 1.87907 A25 1.91056 0.00028 0.00008 0.00744 0.00761 1.91817 A26 1.90560 -0.00007 -0.00007 0.00049 0.00041 1.90601 A27 1.96326 0.00129 0.00003 0.01258 0.01254 1.97580 A28 1.94769 -0.00010 0.00005 -0.00535 -0.00535 1.94234 A29 1.91486 -0.00034 0.00039 -0.01235 -0.01207 1.90279 A30 1.82102 -0.00110 -0.00051 -0.00335 -0.00382 1.81720 A31 1.91809 0.00053 0.00100 -0.00194 -0.00098 1.91711 A32 1.91960 -0.00054 0.00032 -0.00106 -0.00066 1.91894 A33 1.97790 0.00019 -0.00091 -0.00592 -0.00699 1.97092 A34 1.93737 0.00013 -0.00046 0.00181 0.00127 1.93864 A35 1.81454 -0.00058 0.00018 0.00050 0.00094 1.81547 A36 1.89433 0.00028 -0.00018 0.00686 0.00660 1.90093 A37 2.08894 -0.00015 -0.00024 -0.00026 -0.00051 2.08842 A38 1.99381 0.00020 -0.00038 -0.00066 -0.00100 1.99282 A39 2.20009 -0.00005 0.00045 0.00125 0.00169 2.20178 A40 1.99556 0.00001 0.00011 -0.00152 -0.00141 1.99414 A41 2.08773 0.00005 -0.00043 0.00078 0.00037 2.08810 A42 2.19990 -0.00006 0.00028 0.00073 0.00104 2.20094 A43 1.93268 0.00199 0.00123 0.00362 0.00507 1.93774 A44 2.32267 0.00041 -0.00032 0.00475 0.00455 2.32723 A45 2.02778 -0.00240 -0.00246 -0.00771 -0.01003 2.01775 A46 1.93461 0.00215 0.00007 0.00347 0.00362 1.93823 A47 2.32207 0.00053 0.00051 0.00596 0.00553 2.32760 A48 2.02632 -0.00265 -0.00130 -0.00836 -0.01056 2.01576 A49 1.92128 -0.00249 -0.00244 -0.00423 -0.00619 1.91509 D1 -1.11027 0.00121 -0.00529 0.03197 0.02665 -1.08362 D2 3.05737 0.00044 -0.00566 0.02696 0.02130 3.07867 D3 0.89102 0.00063 -0.00581 0.03590 0.03007 0.92109 D4 0.99604 0.00090 -0.00584 0.03564 0.02979 1.02582 D5 -1.11951 0.00013 -0.00621 0.03063 0.02443 -1.09507 D6 2.99733 0.00032 -0.00636 0.03958 0.03320 3.03053 D7 3.04760 0.00060 -0.00751 0.03581 0.02830 3.07589 D8 0.93205 -0.00016 -0.00788 0.03081 0.02294 0.95499 D9 -1.23430 0.00003 -0.00803 0.03975 0.03171 -1.20259 D10 0.08685 -0.00026 0.00843 -0.04222 -0.03374 0.05312 D11 2.20007 -0.00024 0.00824 -0.04177 -0.03348 2.16659 D12 -2.00389 -0.00033 0.00803 -0.04602 -0.03792 -2.04182 D13 -2.00662 -0.00019 0.00960 -0.04849 -0.03887 -2.04549 D14 0.10659 -0.00017 0.00941 -0.04804 -0.03861 0.06798 D15 2.18582 -0.00026 0.00920 -0.05229 -0.04305 2.14276 D16 2.20801 -0.00044 0.00927 -0.05209 -0.04283 2.16518 D17 -1.96196 -0.00042 0.00908 -0.05163 -0.04257 -2.00453 D18 0.11726 -0.00051 0.00887 -0.05588 -0.04702 0.07025 D19 -3.13167 0.00023 -0.00282 0.00759 0.00469 -3.12698 D20 1.01472 0.00022 -0.00289 0.00915 0.00619 1.02091 D21 -0.99810 0.00087 -0.00225 0.00565 0.00331 -0.99479 D22 -1.01040 -0.00001 -0.00427 0.01074 0.00646 -1.00395 D23 3.13598 -0.00002 -0.00434 0.01230 0.00796 -3.13924 D24 1.12316 0.00063 -0.00369 0.00881 0.00508 1.12824 D25 1.12447 0.00005 -0.00346 0.01094 0.00746 1.13192 D26 -1.01234 0.00004 -0.00353 0.01250 0.00896 -1.00337 D27 -3.02515 0.00069 -0.00288 0.00901 0.00608 -3.01908 D28 -0.98803 -0.00129 -0.00250 -0.01085 -0.01331 -1.00134 D29 2.15132 -0.00098 0.00242 -0.01463 -0.01217 2.13915 D30 1.03070 -0.00037 -0.00368 -0.00036 -0.00405 1.02665 D31 -2.11313 -0.00006 0.00124 -0.00414 -0.00291 -2.11604 D32 -3.13941 -0.00024 -0.00187 -0.00004 -0.00190 -3.14132 D33 -0.00006 0.00007 0.00305 -0.00381 -0.00076 -0.00082 D34 0.99079 -0.00012 -0.00556 0.02959 0.02413 1.01492 D35 -1.12950 -0.00011 -0.00582 0.02739 0.02164 -1.10786 D36 3.10049 -0.00017 -0.00479 0.02756 0.02282 3.12331 D37 3.11268 0.00007 -0.00656 0.02681 0.02031 3.13299 D38 0.99239 0.00007 -0.00681 0.02461 0.01782 1.01021 D39 -1.06081 0.00001 -0.00579 0.02478 0.01900 -1.04181 D40 -1.01999 -0.00014 -0.00537 0.02633 0.02100 -0.99899 D41 -3.14028 -0.00013 -0.00563 0.02413 0.01851 -3.12177 D42 1.08972 -0.00019 -0.00461 0.02430 0.01968 1.10940 D43 -1.07218 0.00035 -0.00337 0.00894 0.00557 -1.06661 D44 3.07305 0.00019 -0.00367 0.00866 0.00506 3.07811 D45 0.94930 0.00009 -0.00304 0.00469 0.00186 0.95116 D46 3.08345 -0.00005 -0.00404 0.01057 0.00649 3.08995 D47 0.94550 -0.00021 -0.00434 0.01028 0.00598 0.95149 D48 -1.17826 -0.00030 -0.00371 0.00631 0.00279 -1.17547 D49 0.93453 0.00043 -0.00421 0.01580 0.01155 0.94609 D50 -1.20342 0.00027 -0.00451 0.01551 0.01104 -1.19238 D51 2.95601 0.00018 -0.00389 0.01154 0.00785 2.96385 D52 -2.10541 0.00028 0.00141 -0.01170 -0.01031 -2.11572 D53 1.00964 0.00048 -0.00299 0.00091 -0.00212 1.00751 D54 2.14867 -0.00094 0.00231 -0.01627 -0.01392 2.13474 D55 -1.01947 -0.00074 -0.00210 -0.00366 -0.00574 -1.02521 D56 0.02529 -0.00007 0.00321 -0.01091 -0.00767 0.01762 D57 3.14033 0.00013 -0.00120 0.00170 0.00052 3.14085 D58 0.05231 -0.00011 0.00629 -0.01876 -0.01243 0.03987 D59 2.17971 -0.00033 0.00707 -0.02021 -0.01308 2.16662 D60 -2.06995 -0.00027 0.00675 -0.01106 -0.00423 -2.07418 D61 -2.06206 -0.00034 0.00621 -0.02498 -0.01879 -2.08085 D62 0.06534 -0.00057 0.00698 -0.02642 -0.01944 0.04590 D63 2.09887 -0.00050 0.00666 -0.01727 -0.01058 2.08828 D64 2.15468 0.00075 0.00602 -0.00564 0.00034 2.15502 D65 -2.00111 0.00053 0.00679 -0.00708 -0.00031 -2.00142 D66 0.03242 0.00059 0.00647 0.00207 0.00855 0.04096 D67 2.03860 -0.00041 0.00480 -0.00648 -0.00178 2.03682 D68 -1.11495 -0.00040 -0.02084 0.06611 0.04538 -1.06957 D69 -2.11345 0.00059 0.00520 0.00282 0.00783 -2.10562 D70 1.01618 0.00060 -0.02043 0.07541 0.05499 1.07117 D71 -0.02472 -0.00031 0.00517 -0.01147 -0.00638 -0.03110 D72 3.10492 -0.00030 -0.02046 0.06112 0.04078 -3.13749 D73 -2.11345 -0.00119 -0.01727 0.01284 -0.00446 -2.11791 D74 1.00605 0.00049 0.00622 0.07650 0.08282 1.08887 D75 -0.03152 -0.00082 -0.01643 0.00769 -0.00871 -0.04023 D76 3.08798 0.00086 0.00707 0.07135 0.07857 -3.11663 D77 2.03189 -0.00084 -0.01694 0.01320 -0.00368 2.02821 D78 -1.13179 0.00085 0.00655 0.07687 0.08360 -1.04819 D79 0.01009 -0.00002 0.00541 -0.00584 -0.00042 0.00966 D80 -3.12910 -0.00035 0.00011 -0.00178 -0.00165 -3.13075 D81 3.12315 0.00019 0.00064 0.00768 0.00834 3.13149 D82 -0.01603 -0.00014 -0.00466 0.01174 0.00711 -0.00892 D83 0.00555 -0.00018 -0.01586 0.01703 0.00116 0.00671 D84 -3.12631 -0.00020 0.00487 -0.04214 -0.03696 3.11991 D85 0.01722 0.00064 0.02039 -0.01553 0.00493 0.02215 D86 -3.10640 -0.00076 0.00137 -0.06751 -0.06554 3.11125 Item Value Threshold Converged? Maximum Force 0.006676 0.000450 NO RMS Force 0.001435 0.000300 NO Maximum Displacement 0.091633 0.001800 NO RMS Displacement 0.020081 0.001200 NO Predicted change in Energy=-6.145605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204327 0.186522 -1.098652 2 6 0 1.714207 0.385067 -1.295866 3 6 0 0.536185 2.668990 -1.108679 4 6 0 -0.487403 1.535414 -0.942870 5 1 0 -0.211930 -0.359089 -1.987016 6 1 0 0.028224 -0.450738 -0.196412 7 1 0 -1.301982 1.649388 -1.704247 8 1 0 -0.956197 1.614751 0.070549 9 6 0 1.933581 1.183553 -2.594080 10 1 0 3.030212 1.330166 -2.771013 11 6 0 1.194769 2.540437 -2.488602 12 1 0 1.898320 3.396816 -2.657919 13 1 0 0.046438 3.668852 -1.006593 14 1 0 2.240975 -0.600081 -1.346170 15 6 0 1.611840 2.444002 -0.082240 16 1 0 1.820000 3.217681 0.661840 17 6 0 2.220840 1.250568 -0.176062 18 1 0 3.019429 0.881793 0.473651 19 6 0 1.322341 0.524450 -3.809133 20 6 0 0.191481 2.499844 -3.618329 21 8 0 0.318366 1.322791 -4.360156 22 8 0 1.508077 -0.547409 -4.363500 23 8 0 -0.638948 3.293477 -4.030380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535595 0.000000 3 C 2.504572 2.576641 0.000000 4 C 1.523899 2.508982 1.536300 0.000000 5 H 1.122565 2.177490 3.240435 2.180658 0.000000 6 H 1.118548 2.179429 3.289827 2.183546 1.808960 7 H 2.185335 3.295858 2.184754 1.120814 2.302640 8 H 2.180295 3.241955 2.174673 1.119411 2.946787 9 C 2.494132 1.539826 2.523025 2.951519 2.711363 10 H 3.477116 2.191150 3.282678 3.969615 3.738946 11 C 2.907551 2.517549 1.534420 2.495808 3.261540 12 H 3.950559 3.310546 2.187530 3.478201 4.360056 13 H 3.487123 3.694370 1.118033 2.200137 4.153588 14 H 2.197259 1.118272 3.694528 3.488128 2.546666 15 C 2.847877 2.392191 1.503739 2.443979 3.848588 16 H 3.859748 3.444924 2.254768 3.275549 4.892695 17 C 2.459612 1.503240 2.391601 2.829083 3.433500 18 H 3.298536 2.254225 3.444465 3.838179 4.246923 19 C 2.951416 2.547449 3.536883 3.537327 2.540618 20 C 3.420584 3.490674 2.538853 2.923882 3.316236 21 O 3.455650 3.495364 3.525876 3.517430 2.956641 22 O 3.591330 3.212846 4.677997 4.474461 2.939654 23 O 4.354229 4.633978 3.210492 3.556187 4.207009 6 7 8 9 10 6 H 0.000000 7 H 2.907498 0.000000 8 H 2.303606 1.808498 0.000000 9 C 3.471326 3.387871 3.954364 0.000000 10 H 4.337294 4.473007 4.903765 1.120446 0.000000 11 C 3.944882 2.764588 3.468833 1.548581 2.216610 12 H 4.935580 3.768943 4.332270 2.214464 2.359028 13 H 4.198541 2.526499 2.526825 3.501162 4.181571 14 H 2.498102 4.211992 4.139382 2.198436 2.525653 15 C 3.301574 3.428218 2.702927 2.828709 3.237578 16 H 4.171853 4.219559 3.259798 3.840780 4.100219 17 C 2.775324 3.860658 3.207337 2.435944 2.719410 18 H 3.342444 4.899697 4.062674 3.268196 3.275515 19 C 3.959480 3.547267 4.629516 1.511417 2.154923 20 C 4.521294 2.572434 3.963379 2.411766 3.185040 21 O 4.535014 3.128266 4.619621 2.397359 3.143173 22 O 4.423113 4.449042 5.514379 2.511599 2.894512 23 O 5.400331 2.924643 4.442565 3.623899 4.347796 11 12 13 14 15 11 C 0.000000 12 H 1.121176 0.000000 13 H 2.188226 2.496067 0.000000 14 H 3.501792 4.220578 4.811974 0.000000 15 C 2.444141 2.761169 2.192069 3.355558 0.000000 16 H 3.282507 3.325511 2.476438 4.334123 1.093419 17 C 2.839793 3.296971 3.356471 2.189625 1.343118 18 H 3.854274 4.170007 4.335608 2.472587 2.175044 19 C 2.413355 3.147623 4.401071 2.859134 4.202168 20 C 1.511463 2.154123 2.865098 4.355762 3.811098 21 O 2.398638 3.113751 4.101748 4.059307 4.607685 22 O 3.626045 4.314882 5.584091 3.105511 5.223839 23 O 2.511308 2.886530 3.123131 5.537033 4.623361 16 17 18 19 20 16 H 0.000000 17 C 2.175381 0.000000 18 H 2.632569 1.093557 0.000000 19 C 5.243162 3.812316 4.620610 0.000000 20 C 4.635429 4.186668 5.230648 2.284169 0.000000 21 O 5.573684 4.596876 5.554810 1.396045 1.397090 22 O 6.287069 4.612526 5.265438 1.220943 3.402125 23 O 5.298027 5.216093 6.283808 3.400458 1.220350 21 22 23 21 O 0.000000 22 O 2.216545 0.000000 23 O 2.215583 4.412833 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979118 -0.720416 1.430412 2 6 0 1.089849 -1.304679 0.014633 3 6 0 1.157195 1.269334 -0.080237 4 6 0 1.063981 0.800274 1.379733 5 1 0 0.000720 -1.036431 1.880995 6 1 0 1.797006 -1.137500 2.069357 7 1 0 0.165154 1.260283 1.866278 8 1 0 1.969357 1.155651 1.933881 9 6 0 -0.099500 -0.790535 -0.817334 10 1 0 -0.051964 -1.214623 -1.853331 11 6 0 -0.072687 0.757621 -0.841804 12 1 0 -0.059004 1.144040 -1.894196 13 1 0 1.211464 2.384455 -0.139879 14 1 0 1.094246 -2.422511 0.045651 15 6 0 2.361009 0.598394 -0.681819 16 1 0 3.168862 1.207294 -1.096763 17 6 0 2.328449 -0.743166 -0.625915 18 1 0 3.102124 -1.422443 -0.994530 19 6 0 -1.441530 -1.126431 -0.208635 20 6 0 -1.376775 1.156746 -0.190212 21 8 0 -2.137199 0.032422 0.140713 22 8 0 -2.001634 -2.178377 0.056687 23 8 0 -1.902742 2.233321 0.041301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2980726 0.9037289 0.6752810 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5275843635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.007166 -0.001972 -0.008362 Ang= -1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159566085447 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000423716 -0.000870707 -0.001152731 2 6 0.000288181 -0.000407399 -0.002040679 3 6 -0.001223424 0.000100004 0.000664032 4 6 -0.000129416 0.000930676 0.000089509 5 1 0.000303248 -0.000201118 0.000897393 6 1 0.000272540 0.000118544 0.000191308 7 1 0.000425485 0.000150043 0.000099141 8 1 -0.000271373 0.000253602 -0.000134020 9 6 0.001064669 -0.000665028 0.000110027 10 1 0.000140270 -0.000243461 0.000357363 11 6 -0.001029732 -0.000280095 0.000356324 12 1 -0.000392577 0.000175006 0.000098725 13 1 -0.000233754 0.000014304 0.000198003 14 1 -0.000026865 0.000190035 -0.000522164 15 6 -0.000058106 0.001352440 0.000408586 16 1 0.000057439 -0.000089549 -0.000158236 17 6 0.000907222 -0.000824253 0.000228905 18 1 -0.000327699 -0.000033311 0.000041362 19 6 -0.002398165 -0.005318886 0.003639400 20 6 0.002342738 0.003988351 -0.003031195 21 8 -0.000849200 0.000036531 -0.002079565 22 8 0.001422092 0.002397361 0.000044758 23 8 -0.000707289 -0.000773091 0.001693756 ------------------------------------------------------------------- Cartesian Forces: Max 0.005318886 RMS 0.001279524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002178096 RMS 0.000516235 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -3.44D-04 DEPred=-6.15D-04 R= 5.60D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 4.0363D+00 7.5323D-01 Trust test= 5.60D-01 RLast= 2.51D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00604 0.00740 0.00872 0.01036 Eigenvalues --- 0.01182 0.01952 0.02067 0.02820 0.03150 Eigenvalues --- 0.03368 0.03800 0.04324 0.04524 0.04805 Eigenvalues --- 0.04927 0.05075 0.05147 0.05286 0.05585 Eigenvalues --- 0.05667 0.06571 0.07554 0.07786 0.08010 Eigenvalues --- 0.08051 0.08711 0.08830 0.09426 0.10678 Eigenvalues --- 0.12327 0.15711 0.15911 0.16008 0.19037 Eigenvalues --- 0.21203 0.22825 0.24602 0.24955 0.25531 Eigenvalues --- 0.26049 0.26762 0.27234 0.28526 0.29073 Eigenvalues --- 0.29922 0.30461 0.34749 0.36429 0.37033 Eigenvalues --- 0.37088 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37235 0.37304 0.38463 0.46701 Eigenvalues --- 0.51165 0.80351 1.06139 RFO step: Lambda=-6.26243113D-04 EMin= 2.25788038D-03 Quartic linear search produced a step of -0.28758. Iteration 1 RMS(Cart)= 0.02988202 RMS(Int)= 0.00051887 Iteration 2 RMS(Cart)= 0.00061887 RMS(Int)= 0.00019841 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00019841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90185 -0.00038 0.00112 -0.00298 -0.00186 2.89999 R2 2.87975 0.00146 0.00067 0.00135 0.00201 2.88176 R3 2.12134 -0.00072 -0.00035 -0.00185 -0.00220 2.11914 R4 2.11375 0.00004 -0.00039 0.00056 0.00017 2.11392 R5 2.90985 -0.00193 -0.00271 0.00483 0.00208 2.91193 R6 2.11323 -0.00016 -0.00073 0.00103 0.00030 2.11352 R7 2.84071 0.00052 0.00080 -0.00029 0.00055 2.84126 R8 2.90319 -0.00049 -0.00118 0.00358 0.00239 2.90558 R9 2.89963 0.00083 0.00187 -0.00281 -0.00097 2.89867 R10 2.11278 0.00013 -0.00076 0.00138 0.00062 2.11340 R11 2.84165 0.00036 0.00145 -0.00279 -0.00126 2.84039 R12 2.11803 -0.00036 -0.00070 0.00144 0.00074 2.11877 R13 2.11538 0.00001 -0.00093 0.00091 -0.00002 2.11536 R14 2.11734 0.00005 -0.00006 -0.00063 -0.00070 2.11664 R15 2.92639 0.00154 0.00401 -0.00890 -0.00524 2.92115 R16 2.85617 -0.00045 0.00240 -0.00509 -0.00285 2.85332 R17 2.11872 -0.00013 0.00039 -0.00267 -0.00228 2.11643 R18 2.85625 0.00030 0.00339 -0.00856 -0.00514 2.85111 R19 2.06626 -0.00016 -0.00028 0.00023 -0.00005 2.06621 R20 2.53813 0.00121 0.00172 -0.00278 -0.00095 2.53718 R21 2.06652 -0.00020 -0.00029 0.00005 -0.00025 2.06628 R22 2.63814 0.00218 0.00280 -0.00304 -0.00009 2.63805 R23 2.30725 -0.00191 0.00061 -0.00192 -0.00131 2.30594 R24 2.64012 0.00168 0.00313 -0.00540 -0.00202 2.63810 R25 2.30613 -0.00059 0.00076 -0.00172 -0.00096 2.30517 A1 1.92304 0.00005 0.00114 -0.00497 -0.00422 1.91882 A2 1.90266 -0.00011 -0.00150 0.00528 0.00391 1.90658 A3 1.90928 -0.00011 0.00221 -0.00785 -0.00555 1.90373 A4 1.92070 0.00020 -0.00053 0.00524 0.00478 1.92548 A5 1.92876 0.00004 -0.00137 0.00209 0.00085 1.92961 A6 1.87868 -0.00008 0.00003 0.00034 0.00031 1.87899 A7 1.89168 0.00015 -0.00299 0.00908 0.00603 1.89770 A8 1.93375 0.00010 0.00131 -0.00338 -0.00203 1.93173 A9 1.88615 -0.00015 0.00214 -0.01124 -0.00915 1.87701 A10 1.93028 -0.00018 -0.00033 -0.00114 -0.00139 1.92889 A11 1.85612 -0.00003 -0.00046 0.00618 0.00565 1.86177 A12 1.96272 0.00011 0.00016 0.00102 0.00122 1.96394 A13 1.89780 -0.00012 -0.00031 0.00320 0.00278 1.90059 A14 1.93710 0.00003 -0.00021 -0.00024 -0.00039 1.93670 A15 1.86766 0.00006 -0.00132 0.00710 0.00578 1.87344 A16 1.92309 0.00022 0.00115 -0.00150 -0.00027 1.92282 A17 1.86953 -0.00016 -0.00005 -0.00537 -0.00550 1.86403 A18 1.96581 -0.00003 0.00064 -0.00294 -0.00227 1.96354 A19 1.91735 0.00009 -0.00013 0.00292 0.00240 1.91975 A20 1.92886 -0.00001 -0.00070 0.00041 -0.00021 1.92866 A21 1.92344 0.00022 0.00112 -0.00186 -0.00061 1.92283 A22 1.91333 -0.00008 0.00037 -0.00278 -0.00230 1.91103 A23 1.90121 -0.00020 -0.00148 0.00323 0.00188 1.90309 A24 1.87907 -0.00003 0.00082 -0.00198 -0.00123 1.87784 A25 1.91817 -0.00040 -0.00219 0.00548 0.00333 1.92150 A26 1.90601 0.00063 -0.00012 0.00469 0.00432 1.91033 A27 1.97580 -0.00070 -0.00361 0.00335 0.00003 1.97583 A28 1.94234 -0.00003 0.00154 -0.00508 -0.00342 1.93891 A29 1.90279 0.00043 0.00347 -0.00605 -0.00261 1.90018 A30 1.81720 0.00010 0.00110 -0.00304 -0.00209 1.81510 A31 1.91711 -0.00051 0.00028 -0.00392 -0.00391 1.91320 A32 1.91894 0.00000 0.00019 -0.00375 -0.00351 1.91543 A33 1.97092 0.00051 0.00201 0.00187 0.00409 1.97500 A34 1.93864 0.00034 -0.00037 0.00400 0.00373 1.94237 A35 1.81547 0.00028 -0.00027 0.00235 0.00203 1.81750 A36 1.90093 -0.00060 -0.00190 -0.00004 -0.00196 1.89897 A37 2.08842 0.00009 0.00015 0.00089 0.00107 2.08949 A38 1.99282 -0.00013 0.00029 -0.00054 -0.00037 1.99245 A39 2.20178 0.00004 -0.00049 -0.00009 -0.00055 2.20123 A40 1.99414 0.00011 0.00041 -0.00128 -0.00102 1.99312 A41 2.08810 -0.00005 -0.00011 0.00167 0.00161 2.08972 A42 2.20094 -0.00006 -0.00030 -0.00041 -0.00066 2.20028 A43 1.93774 0.00021 -0.00146 0.00541 0.00343 1.94117 A44 2.32723 -0.00065 -0.00131 -0.00069 -0.00228 2.32495 A45 2.01775 0.00049 0.00289 -0.00351 -0.00090 2.01685 A46 1.93823 -0.00012 -0.00104 0.00436 0.00228 1.94051 A47 2.32760 -0.00053 -0.00159 0.00210 -0.00071 2.32689 A48 2.01576 0.00072 0.00304 -0.00245 -0.00063 2.01513 A49 1.91509 -0.00043 0.00178 -0.00680 -0.00468 1.91041 D1 -1.08362 0.00006 -0.00767 0.04223 0.03471 -1.04891 D2 3.07867 0.00013 -0.00613 0.03985 0.03379 3.11246 D3 0.92109 0.00003 -0.00865 0.04832 0.03965 0.96074 D4 1.02582 0.00027 -0.00857 0.04895 0.04046 1.06628 D5 -1.09507 0.00034 -0.00703 0.04658 0.03953 -1.05554 D6 3.03053 0.00024 -0.00955 0.05504 0.04540 3.07593 D7 3.07589 0.00006 -0.00814 0.04791 0.03990 3.11579 D8 0.95499 0.00012 -0.00660 0.04554 0.03898 0.99397 D9 -1.20259 0.00002 -0.00912 0.05400 0.04484 -1.15775 D10 0.05312 -0.00011 0.00970 -0.06001 -0.05029 0.00283 D11 2.16659 -0.00016 0.00963 -0.06131 -0.05173 2.11486 D12 -2.04182 -0.00006 0.01091 -0.06469 -0.05376 -2.09557 D13 -2.04549 -0.00013 0.01118 -0.06674 -0.05550 -2.10099 D14 0.06798 -0.00018 0.01110 -0.06804 -0.05694 0.01105 D15 2.14276 -0.00008 0.01238 -0.07142 -0.05897 2.08380 D16 2.16518 -0.00019 0.01232 -0.07174 -0.05943 2.10576 D17 -2.00453 -0.00024 0.01224 -0.07304 -0.06086 -2.06539 D18 0.07025 -0.00014 0.01352 -0.07642 -0.06289 0.00736 D19 -3.12698 -0.00004 -0.00135 0.02709 0.02567 -3.10132 D20 1.02091 -0.00016 -0.00178 0.02685 0.02495 1.04586 D21 -0.99479 -0.00027 -0.00095 0.02562 0.02475 -0.97004 D22 -1.00395 0.00007 -0.00186 0.02807 0.02619 -0.97776 D23 -3.13924 -0.00004 -0.00229 0.02782 0.02547 -3.11377 D24 1.12824 -0.00016 -0.00146 0.02660 0.02527 1.15351 D25 1.13192 0.00008 -0.00214 0.03254 0.03043 1.16235 D26 -1.00337 -0.00004 -0.00258 0.03229 0.02972 -0.97366 D27 -3.01908 -0.00015 -0.00175 0.03107 0.02952 -2.98956 D28 -1.00134 -0.00002 0.00383 -0.00937 -0.00545 -1.00680 D29 2.13915 -0.00006 0.00350 -0.01984 -0.01626 2.12289 D30 1.02665 0.00006 0.00116 -0.00118 -0.00009 1.02656 D31 -2.11604 0.00003 0.00084 -0.01165 -0.01090 -2.12694 D32 -3.14132 -0.00012 0.00055 0.00210 0.00267 -3.13865 D33 -0.00082 -0.00015 0.00022 -0.00837 -0.00814 -0.00896 D34 1.01492 -0.00019 -0.00694 0.03844 0.03139 1.04631 D35 -1.10786 -0.00019 -0.00622 0.03786 0.03159 -1.07627 D36 3.12331 0.00001 -0.00656 0.03997 0.03330 -3.12658 D37 3.13299 0.00001 -0.00584 0.03852 0.03264 -3.11756 D38 1.01021 0.00002 -0.00513 0.03794 0.03284 1.04305 D39 -1.04181 0.00021 -0.00546 0.04005 0.03455 -1.00726 D40 -0.99899 0.00002 -0.00604 0.03942 0.03340 -0.96559 D41 -3.12177 0.00003 -0.00532 0.03883 0.03360 -3.08817 D42 1.10940 0.00023 -0.00566 0.04094 0.03531 1.14471 D43 -1.06661 0.00013 -0.00160 0.02808 0.02657 -1.04004 D44 3.07811 0.00004 -0.00145 0.02813 0.02678 3.10490 D45 0.95116 0.00046 -0.00053 0.02960 0.02903 0.98019 D46 3.08995 0.00004 -0.00187 0.02726 0.02543 3.11538 D47 0.95149 -0.00005 -0.00172 0.02732 0.02565 0.97713 D48 -1.17547 0.00037 -0.00080 0.02879 0.02789 -1.14757 D49 0.94609 0.00005 -0.00332 0.03518 0.03184 0.97793 D50 -1.19238 -0.00004 -0.00318 0.03524 0.03205 -1.16032 D51 2.96385 0.00038 -0.00226 0.03671 0.03430 2.99816 D52 -2.11572 -0.00007 0.00296 -0.01289 -0.01001 -2.12573 D53 1.00751 -0.00012 0.00061 0.00149 0.00202 1.00953 D54 2.13474 0.00012 0.00400 -0.01746 -0.01336 2.12138 D55 -1.02521 0.00008 0.00165 -0.00308 -0.00133 -1.02654 D56 0.01762 -0.00002 0.00221 -0.01016 -0.00796 0.00965 D57 3.14085 -0.00006 -0.00015 0.00422 0.00407 -3.13827 D58 0.03987 0.00008 0.00358 -0.04582 -0.04222 -0.00235 D59 2.16662 -0.00004 0.00376 -0.05055 -0.04683 2.11979 D60 -2.07418 -0.00043 0.00122 -0.04737 -0.04620 -2.12038 D61 -2.08085 0.00018 0.00540 -0.05254 -0.04708 -2.12793 D62 0.04590 0.00006 0.00559 -0.05727 -0.05169 -0.00578 D63 2.08828 -0.00032 0.00304 -0.05409 -0.05106 2.03723 D64 2.15502 -0.00037 -0.00010 -0.04122 -0.04118 2.11384 D65 -2.00142 -0.00049 0.00009 -0.04596 -0.04579 -2.04721 D66 0.04096 -0.00087 -0.00246 -0.04277 -0.04516 -0.00420 D67 2.03682 0.00138 0.00051 0.03156 0.03185 2.06867 D68 -1.06957 -0.00047 -0.01305 -0.01389 -0.02714 -1.09672 D69 -2.10562 0.00070 -0.00225 0.03647 0.03424 -2.07138 D70 1.07117 -0.00116 -0.01581 -0.00898 -0.02475 1.04642 D71 -0.03110 0.00092 0.00184 0.02607 0.02793 -0.00317 D72 -3.13749 -0.00093 -0.01173 -0.01938 -0.03106 3.11463 D73 -2.11791 0.00080 0.00128 0.05047 0.05204 -2.06588 D74 1.08887 -0.00069 -0.02382 -0.03124 -0.05489 1.03398 D75 -0.04023 0.00063 0.00250 0.04818 0.05072 0.01049 D76 -3.11663 -0.00086 -0.02260 -0.03353 -0.05620 3.11035 D77 2.02821 0.00089 0.00106 0.05404 0.05518 2.08339 D78 -1.04819 -0.00061 -0.02404 -0.02768 -0.05175 -1.09994 D79 0.00966 0.00012 0.00012 -0.01250 -0.01236 -0.00270 D80 -3.13075 0.00016 0.00048 -0.00124 -0.00075 -3.13151 D81 3.13149 0.00007 -0.00240 0.00299 0.00059 3.13209 D82 -0.00892 0.00011 -0.00205 0.01425 0.01220 0.00328 D83 0.00671 -0.00055 -0.00033 0.00374 0.00328 0.00999 D84 3.11991 0.00092 0.01063 0.04042 0.05089 -3.11238 D85 0.02215 -0.00007 -0.00142 -0.03381 -0.03510 -0.01295 D86 3.11125 0.00109 0.01885 0.03213 0.05102 -3.12092 Item Value Threshold Converged? Maximum Force 0.002178 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.115281 0.001800 NO RMS Displacement 0.029906 0.001200 NO Predicted change in Energy=-4.218566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218268 0.171179 -1.074785 2 6 0 1.721950 0.385161 -1.294281 3 6 0 0.530602 2.659911 -1.115698 4 6 0 -0.488364 1.518190 -0.966420 5 1 0 -0.199694 -0.420093 -1.931083 6 1 0 0.066528 -0.428144 -0.142509 7 1 0 -1.275800 1.613467 -1.758866 8 1 0 -0.995653 1.609094 0.027288 9 6 0 1.923445 1.179053 -2.599499 10 1 0 3.016606 1.312166 -2.804079 11 6 0 1.208224 2.544822 -2.486996 12 1 0 1.926529 3.392711 -2.626459 13 1 0 0.032939 3.656257 -1.013900 14 1 0 2.257140 -0.595573 -1.345403 15 6 0 1.600747 2.443188 -0.082722 16 1 0 1.803166 3.220285 0.659337 17 6 0 2.223459 1.257459 -0.177060 18 1 0 3.021775 0.895789 0.476750 19 6 0 1.278101 0.526496 -3.798471 20 6 0 0.228786 2.543468 -3.634607 21 8 0 0.300099 1.351167 -4.357251 22 8 0 1.456242 -0.538498 -4.366860 23 8 0 -0.611943 3.339687 -4.018302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534609 0.000000 3 C 2.508588 2.574042 0.000000 4 C 1.524962 2.505342 1.537564 0.000000 5 H 1.121402 2.178684 3.268732 2.184227 0.000000 6 H 1.118638 2.174503 3.270863 2.185166 1.808296 7 H 2.186413 3.272778 2.184444 1.121206 2.307170 8 H 2.180773 3.260356 2.177174 1.119402 2.930251 9 C 2.499638 1.540929 2.516866 2.932369 2.740760 10 H 3.481810 2.194303 3.293518 3.962859 3.755985 11 C 2.934030 2.520044 1.533908 2.498907 3.328963 12 H 3.962842 3.295741 2.183576 3.478688 4.420616 13 H 3.490533 3.692078 1.118363 2.201214 4.184731 14 H 2.195027 1.118428 3.692137 3.485602 2.531767 15 C 2.838566 2.391242 1.503069 2.449679 3.854400 16 H 3.849172 3.444002 2.254815 3.285015 4.896333 17 C 2.450858 1.503529 2.390330 2.836380 3.429642 18 H 3.285114 2.255402 3.442958 3.845933 4.231674 19 C 2.944140 2.547145 3.508202 3.482006 2.562625 20 C 3.490064 3.516384 2.539596 2.946984 3.445037 21 O 3.489076 3.512351 3.503370 3.485298 3.045233 22 O 3.588033 3.219393 4.653674 4.424302 2.947737 23 O 4.403747 4.647211 3.192587 3.556277 4.319998 6 7 8 9 10 6 H 0.000000 7 H 2.929613 0.000000 8 H 2.303779 1.807995 0.000000 9 C 3.473906 3.336247 3.950453 0.000000 10 H 4.337694 4.428092 4.919657 1.120077 0.000000 11 C 3.954569 2.750994 3.471928 1.545808 2.211385 12 H 4.922250 3.764749 4.331606 2.213824 2.355522 13 H 4.176455 2.537865 2.516535 3.496380 4.195446 14 H 2.504749 4.187180 4.162392 2.198501 2.518729 15 C 3.256063 3.431095 2.729305 2.834844 3.269503 16 H 4.119454 4.231974 3.290716 3.847221 4.136255 17 C 2.737663 3.856639 3.244701 2.442206 2.744687 18 H 3.296933 4.897161 4.104942 3.278701 3.307149 19 C 3.968035 3.444402 4.580219 1.509911 2.151393 20 C 4.588196 2.578193 3.972628 2.409345 3.158769 21 O 4.580889 3.050223 4.579266 2.398867 3.129420 22 O 4.448441 4.347026 5.471058 2.508351 2.881315 23 O 5.447811 2.919862 4.416898 3.620709 4.330305 11 12 13 14 15 11 C 0.000000 12 H 1.119968 0.000000 13 H 2.187828 2.501096 0.000000 14 H 3.502220 4.202002 4.809888 0.000000 15 C 2.438224 2.734653 2.190125 3.355486 0.000000 16 H 3.272556 3.292629 2.474570 4.334265 1.093392 17 C 2.832633 3.262978 3.354535 2.190865 1.342618 18 H 3.846046 4.130870 4.333054 2.475696 2.174115 19 C 2.408005 3.163741 4.370316 2.869686 4.193399 20 C 1.508745 2.149397 2.853902 4.382722 3.808965 21 O 2.397364 3.131903 4.069742 4.085466 4.599542 22 O 3.619705 4.324878 5.555547 3.126323 5.221606 23 O 2.507931 2.895492 3.089097 5.555385 4.603096 16 17 18 19 20 16 H 0.000000 17 C 2.174601 0.000000 18 H 2.630899 1.093426 0.000000 19 C 5.234906 3.813480 4.631878 0.000000 20 C 4.623279 4.193706 5.236305 2.279493 0.000000 21 O 5.560482 4.602400 5.566188 1.395996 1.396023 22 O 6.285815 4.622609 5.288538 1.220251 3.397257 23 O 5.265674 5.208677 6.275511 3.396268 1.219841 21 22 23 21 O 0.000000 22 O 2.215309 0.000000 23 O 2.213802 4.408991 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023609 -0.760628 1.410671 2 6 0 1.121398 -1.291492 -0.025868 3 6 0 1.121408 1.282501 -0.041593 4 6 0 1.025937 0.764313 1.402869 5 1 0 0.082894 -1.146227 1.883862 6 1 0 1.887150 -1.151739 2.004539 7 1 0 0.092948 1.160920 1.881759 8 1 0 1.897781 1.151959 1.988257 9 6 0 -0.091166 -0.778597 -0.826547 10 1 0 -0.064789 -1.187480 -1.868992 11 6 0 -0.085978 0.767179 -0.835027 12 1 0 -0.050892 1.167974 -1.880234 13 1 0 1.149404 2.400276 -0.064689 14 1 0 1.151101 -2.409505 -0.032621 15 6 0 2.343726 0.663555 -0.659705 16 1 0 3.134299 1.305672 -1.057430 17 6 0 2.342846 -0.679047 -0.653224 18 1 0 3.134437 -1.325184 -1.042419 19 6 0 -1.415350 -1.135921 -0.195129 20 6 0 -1.408510 1.143484 -0.214047 21 8 0 -2.136726 0.008868 0.148209 22 8 0 -1.967062 -2.197519 0.044945 23 8 0 -1.931444 2.211307 0.058542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2987341 0.9040763 0.6761425 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.6101820854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.009220 -0.000671 -0.008357 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) = -0.159668178408 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107048 0.000362326 -0.001549309 2 6 0.001361104 -0.000299504 -0.002404495 3 6 -0.003036735 0.000476112 0.001119703 4 6 0.000271642 0.000963331 0.000081995 5 1 0.000062180 0.000026426 0.000387705 6 1 -0.000168776 0.000055536 0.000222621 7 1 0.000630988 0.000143866 0.000193285 8 1 0.000006749 0.000330941 -0.000175292 9 6 0.000196101 -0.002537762 0.002734230 10 1 0.000621975 -0.000698396 0.000558957 11 6 0.001465964 0.002110233 -0.000604997 12 1 0.000735762 0.000718090 0.000272205 13 1 -0.000441016 -0.000174174 0.000093350 14 1 0.000189075 0.000379904 -0.000534588 15 6 0.000327267 0.001911604 0.000479809 16 1 -0.000195061 -0.000114874 0.000012895 17 6 0.001311055 -0.001491042 0.000219525 18 1 -0.000110726 -0.000102970 -0.000122200 19 6 0.001613269 -0.003811689 -0.000604936 20 6 -0.006596771 -0.000197168 0.003168350 21 8 0.000722635 0.000172809 -0.002883117 22 8 0.000070741 -0.000393252 0.000501189 23 8 0.000855531 0.002169654 -0.001166883 ------------------------------------------------------------------- Cartesian Forces: Max 0.006596771 RMS 0.001434513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003575253 RMS 0.000742729 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.02D-04 DEPred=-4.22D-04 R= 2.42D-01 Trust test= 2.42D-01 RLast= 3.43D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00199 0.00622 0.00753 0.00874 0.01153 Eigenvalues --- 0.01654 0.01955 0.02068 0.02882 0.03173 Eigenvalues --- 0.03320 0.03904 0.04457 0.04541 0.04809 Eigenvalues --- 0.04914 0.05087 0.05132 0.05298 0.05609 Eigenvalues --- 0.05659 0.06551 0.07523 0.07830 0.07999 Eigenvalues --- 0.08120 0.08770 0.08803 0.09401 0.10657 Eigenvalues --- 0.12273 0.15734 0.15997 0.16130 0.19036 Eigenvalues --- 0.21283 0.22848 0.24429 0.24982 0.25650 Eigenvalues --- 0.26069 0.26911 0.27671 0.28531 0.29284 Eigenvalues --- 0.30337 0.30756 0.35439 0.36461 0.37085 Eigenvalues --- 0.37087 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37234 0.37549 0.39300 0.46677 Eigenvalues --- 0.56947 0.80441 1.03945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.60979243D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.57553 0.42447 Iteration 1 RMS(Cart)= 0.00803214 RMS(Int)= 0.00012057 Iteration 2 RMS(Cart)= 0.00010253 RMS(Int)= 0.00005718 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89999 0.00040 0.00079 -0.00106 -0.00027 2.89972 R2 2.88176 0.00099 -0.00085 0.00243 0.00158 2.88334 R3 2.11914 -0.00033 0.00093 -0.00194 -0.00101 2.11813 R4 2.11392 0.00018 -0.00007 0.00027 0.00020 2.11412 R5 2.91193 -0.00311 -0.00088 -0.00839 -0.00927 2.90266 R6 2.11352 -0.00022 -0.00013 -0.00050 -0.00063 2.11290 R7 2.84126 0.00064 -0.00023 0.00091 0.00065 2.84191 R8 2.90558 -0.00158 -0.00101 -0.00324 -0.00425 2.90132 R9 2.89867 0.00081 0.00041 0.00166 0.00210 2.90076 R10 2.11340 0.00005 -0.00026 0.00009 -0.00017 2.11323 R11 2.84039 0.00101 0.00054 0.00152 0.00204 2.84243 R12 2.11877 -0.00057 -0.00031 -0.00056 -0.00088 2.11790 R13 2.11536 -0.00013 0.00001 -0.00064 -0.00064 2.11473 R14 2.11664 0.00042 0.00030 0.00012 0.00042 2.11706 R15 2.92115 0.00358 0.00222 0.00299 0.00536 2.92652 R16 2.85332 0.00141 0.00121 -0.00053 0.00067 2.85399 R17 2.11643 0.00098 0.00097 0.00007 0.00104 2.11747 R18 2.85111 0.00220 0.00218 0.00076 0.00300 2.85411 R19 2.06621 -0.00011 0.00002 -0.00031 -0.00029 2.06592 R20 2.53718 0.00236 0.00040 0.00247 0.00282 2.54000 R21 2.06628 -0.00012 0.00010 -0.00047 -0.00036 2.06592 R22 2.63805 0.00309 0.00004 0.00380 0.00374 2.64179 R23 2.30594 0.00012 0.00056 -0.00166 -0.00111 2.30483 R24 2.63810 0.00331 0.00086 0.00349 0.00428 2.64238 R25 2.30517 0.00119 0.00041 -0.00048 -0.00007 2.30509 A1 1.91882 0.00051 0.00179 0.00000 0.00197 1.92079 A2 1.90658 -0.00021 -0.00166 0.00256 0.00083 1.90740 A3 1.90373 0.00004 0.00235 -0.00420 -0.00189 1.90184 A4 1.92548 0.00011 -0.00203 0.00416 0.00209 1.92757 A5 1.92961 -0.00050 -0.00036 -0.00243 -0.00284 1.92677 A6 1.87899 0.00005 -0.00013 -0.00013 -0.00023 1.87876 A7 1.89770 -0.00049 -0.00256 0.00107 -0.00147 1.89624 A8 1.93173 0.00074 0.00086 0.00200 0.00284 1.93456 A9 1.87701 -0.00030 0.00388 -0.00560 -0.00168 1.87533 A10 1.92889 -0.00050 0.00059 -0.00261 -0.00204 1.92684 A11 1.86177 0.00057 -0.00240 0.00234 -0.00004 1.86173 A12 1.96394 -0.00004 -0.00052 0.00271 0.00218 1.96612 A13 1.90059 -0.00071 -0.00118 -0.00327 -0.00439 1.89619 A14 1.93670 -0.00004 0.00017 -0.00121 -0.00107 1.93563 A15 1.87344 0.00037 -0.00245 0.00474 0.00228 1.87572 A16 1.92282 0.00059 0.00011 0.00280 0.00287 1.92569 A17 1.86403 -0.00034 0.00233 -0.00499 -0.00262 1.86141 A18 1.96354 0.00009 0.00096 0.00166 0.00261 1.96615 A19 1.91975 0.00033 -0.00102 0.00209 0.00125 1.92101 A20 1.92866 -0.00009 0.00009 -0.00156 -0.00152 1.92714 A21 1.92283 0.00019 0.00026 0.00330 0.00350 1.92633 A22 1.91103 -0.00022 0.00098 -0.00485 -0.00393 1.90711 A23 1.90309 -0.00033 -0.00080 0.00108 0.00022 1.90331 A24 1.87784 0.00010 0.00052 -0.00014 0.00041 1.87825 A25 1.92150 -0.00043 -0.00141 -0.00312 -0.00457 1.91693 A26 1.91033 0.00017 -0.00184 0.00430 0.00260 1.91294 A27 1.97583 -0.00029 -0.00001 -0.00124 -0.00136 1.97447 A28 1.93891 0.00032 0.00145 0.00149 0.00291 1.94182 A29 1.90018 -0.00011 0.00111 -0.00164 -0.00050 1.89968 A30 1.81510 0.00040 0.00089 0.00047 0.00138 1.81649 A31 1.91320 -0.00015 0.00166 -0.00221 -0.00046 1.91274 A32 1.91543 0.00009 0.00149 -0.00223 -0.00076 1.91467 A33 1.97500 -0.00057 -0.00173 0.00051 -0.00132 1.97368 A34 1.94237 -0.00008 -0.00158 0.00167 0.00005 1.94242 A35 1.81750 0.00041 -0.00086 0.00064 -0.00017 1.81733 A36 1.89897 0.00030 0.00083 0.00188 0.00271 1.90169 A37 2.08949 0.00002 -0.00045 -0.00011 -0.00058 2.08891 A38 1.99245 -0.00018 0.00016 0.00093 0.00115 1.99360 A39 2.20123 0.00016 0.00023 -0.00083 -0.00062 2.20061 A40 1.99312 0.00012 0.00043 0.00025 0.00074 1.99386 A41 2.08972 -0.00021 -0.00068 0.00002 -0.00068 2.08904 A42 2.20028 0.00009 0.00028 -0.00033 -0.00007 2.20021 A43 1.94117 -0.00067 -0.00146 -0.00024 -0.00160 1.93957 A44 2.32495 -0.00021 0.00097 -0.00195 -0.00078 2.32417 A45 2.01685 0.00088 0.00038 0.00197 0.00255 2.01940 A46 1.94051 -0.00110 -0.00097 -0.00089 -0.00170 1.93880 A47 2.32689 -0.00021 0.00030 -0.00149 -0.00108 2.32582 A48 2.01513 0.00136 0.00027 0.00291 0.00328 2.01841 A49 1.91041 0.00097 0.00199 0.00020 0.00201 1.91241 D1 -1.04891 -0.00055 -0.01473 0.01899 0.00419 -1.04471 D2 3.11246 -0.00007 -0.01434 0.02027 0.00590 3.11836 D3 0.96074 -0.00029 -0.01683 0.01935 0.00253 0.96327 D4 1.06628 -0.00024 -0.01717 0.02575 0.00855 1.07483 D5 -1.05554 0.00024 -0.01678 0.02703 0.01026 -1.04528 D6 3.07593 0.00002 -0.01927 0.02611 0.00689 3.08282 D7 3.11579 -0.00028 -0.01694 0.02465 0.00767 3.12345 D8 0.99397 0.00020 -0.01654 0.02593 0.00937 1.00334 D9 -1.15775 -0.00002 -0.01903 0.02502 0.00600 -1.15175 D10 0.00283 -0.00005 0.02135 -0.02770 -0.00636 -0.00354 D11 2.11486 -0.00016 0.02196 -0.03340 -0.01143 2.10343 D12 -2.09557 0.00003 0.02282 -0.03247 -0.00967 -2.10525 D13 -2.10099 -0.00018 0.02356 -0.03354 -0.01002 -2.11100 D14 0.01105 -0.00029 0.02417 -0.03925 -0.01508 -0.00404 D15 2.08380 -0.00010 0.02503 -0.03832 -0.01332 2.07047 D16 2.10576 0.00001 0.02522 -0.03449 -0.00926 2.09650 D17 -2.06539 -0.00010 0.02583 -0.04019 -0.01433 -2.07972 D18 0.00736 0.00009 0.02670 -0.03926 -0.01257 -0.00521 D19 -3.10132 -0.00008 -0.01089 0.01162 0.00076 -3.10055 D20 1.04586 -0.00031 -0.01059 0.00895 -0.00160 1.04426 D21 -0.97004 -0.00074 -0.01051 0.00633 -0.00418 -0.97422 D22 -0.97776 0.00020 -0.01111 0.01315 0.00204 -0.97572 D23 -3.11377 -0.00003 -0.01081 0.01048 -0.00032 -3.11409 D24 1.15351 -0.00047 -0.01073 0.00786 -0.00290 1.15062 D25 1.16235 0.00021 -0.01292 0.01640 0.00347 1.16582 D26 -0.97366 -0.00001 -0.01261 0.01373 0.00111 -0.97255 D27 -2.98956 -0.00045 -0.01253 0.01111 -0.00147 -2.99103 D28 -1.00680 0.00066 0.00231 -0.00027 0.00201 -1.00479 D29 2.12289 0.00057 0.00690 -0.00561 0.00126 2.12415 D30 1.02656 0.00022 0.00004 -0.00061 -0.00054 1.02602 D31 -2.12694 0.00014 0.00463 -0.00595 -0.00129 -2.12822 D32 -3.13865 -0.00004 -0.00113 -0.00064 -0.00178 -3.14043 D33 -0.00896 -0.00012 0.00346 -0.00598 -0.00253 -0.01149 D34 1.04631 -0.00035 -0.01332 0.01652 0.00324 1.04954 D35 -1.07627 -0.00032 -0.01341 0.02024 0.00685 -1.06943 D36 -3.12658 -0.00012 -0.01414 0.02257 0.00847 -3.11811 D37 -3.11756 -0.00011 -0.01385 0.01708 0.00325 -3.11431 D38 1.04305 -0.00008 -0.01394 0.02080 0.00686 1.04990 D39 -1.00726 0.00012 -0.01466 0.02313 0.00848 -0.99878 D40 -0.96559 0.00022 -0.01418 0.02153 0.00734 -0.95825 D41 -3.08817 0.00025 -0.01426 0.02525 0.01095 -3.07722 D42 1.14471 0.00045 -0.01499 0.02758 0.01257 1.15728 D43 -1.04004 0.00000 -0.01128 0.01140 0.00006 -1.03999 D44 3.10490 0.00014 -0.01137 0.01221 0.00079 3.10568 D45 0.98019 0.00008 -0.01232 0.01106 -0.00124 0.97895 D46 3.11538 0.00013 -0.01079 0.01324 0.00241 3.11779 D47 0.97713 0.00028 -0.01089 0.01405 0.00315 0.98028 D48 -1.14757 0.00021 -0.01184 0.01290 0.00111 -1.14646 D49 0.97793 -0.00010 -0.01352 0.01269 -0.00082 0.97710 D50 -1.16032 0.00004 -0.01361 0.01351 -0.00009 -1.16041 D51 2.99816 -0.00002 -0.01456 0.01236 -0.00212 2.99604 D52 -2.12573 -0.00017 0.00425 -0.00220 0.00208 -2.12365 D53 1.00953 -0.00043 -0.00086 -0.00299 -0.00381 1.00572 D54 2.12138 0.00065 0.00567 0.00174 0.00736 2.12874 D55 -1.02654 0.00038 0.00056 0.00096 0.00147 -1.02507 D56 0.00965 0.00010 0.00338 0.00059 0.00398 0.01363 D57 -3.13827 -0.00017 -0.00173 -0.00019 -0.00191 -3.14018 D58 -0.00235 -0.00008 0.01792 -0.01885 -0.00093 -0.00328 D59 2.11979 -0.00011 0.01988 -0.02205 -0.00216 2.11763 D60 -2.12038 0.00043 0.01961 -0.01868 0.00096 -2.11943 D61 -2.12793 0.00014 0.01998 -0.01881 0.00115 -2.12677 D62 -0.00578 0.00011 0.02194 -0.02201 -0.00008 -0.00587 D63 2.03723 0.00065 0.02167 -0.01864 0.00304 2.04026 D64 2.11384 -0.00010 0.01748 -0.01786 -0.00042 2.11341 D65 -2.04721 -0.00014 0.01944 -0.02107 -0.00166 -2.04886 D66 -0.00420 0.00040 0.01917 -0.01769 0.00146 -0.00274 D67 2.06867 0.00048 -0.01352 0.03251 0.01910 2.08776 D68 -1.09672 0.00043 0.01152 0.02033 0.03192 -1.06480 D69 -2.07138 -0.00035 -0.01453 0.02646 0.01195 -2.05944 D70 1.04642 -0.00041 0.01051 0.01428 0.02477 1.07119 D71 -0.00317 0.00017 -0.01185 0.02767 0.01580 0.01263 D72 3.11463 0.00012 0.01319 0.01549 0.02862 -3.13993 D73 -2.06588 -0.00067 -0.02209 0.00519 -0.01700 -2.08288 D74 1.03398 0.00117 0.02330 0.02196 0.04515 1.07914 D75 0.01049 -0.00089 -0.02153 0.00318 -0.01835 -0.00786 D76 3.11035 0.00095 0.02386 0.01996 0.04381 -3.12903 D77 2.08339 -0.00063 -0.02342 0.00634 -0.01710 2.06630 D78 -1.09994 0.00122 0.02196 0.02312 0.04506 -1.05487 D79 -0.00270 0.00035 0.00525 -0.00443 0.00080 -0.00189 D80 -3.13151 0.00045 0.00032 0.00130 0.00161 -3.12989 D81 3.13209 0.00007 -0.00025 -0.00527 -0.00553 3.12656 D82 0.00328 0.00016 -0.00518 0.00046 -0.00472 -0.00144 D83 0.00999 -0.00074 -0.00139 -0.02683 -0.02819 -0.01820 D84 -3.11238 -0.00068 -0.02160 -0.01693 -0.03854 3.13227 D85 -0.01295 0.00103 0.01490 0.01434 0.02922 0.01627 D86 -3.12092 -0.00043 -0.02166 0.00092 -0.02091 3.14136 Item Value Threshold Converged? Maximum Force 0.003575 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.037035 0.001800 NO RMS Displacement 0.008024 0.001200 NO Predicted change in Energy=-2.288432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222318 0.170857 -1.075010 2 6 0 1.725337 0.385079 -1.297786 3 6 0 0.526585 2.660596 -1.111261 4 6 0 -0.487762 1.517074 -0.967578 5 1 0 -0.196741 -0.425933 -1.926230 6 1 0 0.074567 -0.423675 -0.138908 7 1 0 -1.268113 1.612338 -1.766352 8 1 0 -1.002913 1.607899 0.021703 9 6 0 1.920819 1.179189 -2.597996 10 1 0 3.014464 1.310145 -2.802597 11 6 0 1.203127 2.546788 -2.484438 12 1 0 1.921033 3.395825 -2.623389 13 1 0 0.024881 3.654494 -1.006426 14 1 0 2.262596 -0.593838 -1.354467 15 6 0 1.601451 2.442796 -0.081847 16 1 0 1.801164 3.216366 0.664395 17 6 0 2.227068 1.257220 -0.180077 18 1 0 3.027038 0.895758 0.471504 19 6 0 1.275466 0.524029 -3.795990 20 6 0 0.219626 2.543224 -3.630656 21 8 0 0.308804 1.357458 -4.366330 22 8 0 1.438267 -0.551692 -4.347262 23 8 0 -0.595931 3.355250 -4.034881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534467 0.000000 3 C 2.508524 2.578715 0.000000 4 C 1.525797 2.507640 1.535313 0.000000 5 H 1.120868 2.178777 3.273230 2.186089 0.000000 6 H 1.118742 2.173045 3.265350 2.183899 1.807798 7 H 2.185682 3.269016 2.179204 1.120742 2.308235 8 H 2.183818 3.267980 2.175119 1.119066 2.929305 9 C 2.494219 1.536024 2.519690 2.928087 2.740757 10 H 3.475430 2.186790 3.297556 3.959255 3.754174 11 C 2.931472 2.520681 1.535017 2.494049 3.332911 12 H 3.960244 3.295468 2.184395 3.474724 4.424571 13 H 3.489901 3.696690 1.118271 2.198380 4.188680 14 H 2.196722 1.118096 3.696515 3.488567 2.530503 15 C 2.837268 2.393336 1.504150 2.450774 3.855497 16 H 3.846220 3.445589 2.255301 3.284830 4.895845 17 C 2.449513 1.503874 2.393368 2.838659 3.428835 18 H 3.283846 2.255129 3.445586 3.848482 4.229509 19 C 2.938977 2.542187 3.511909 3.477790 2.562386 20 C 3.487041 3.516680 2.540738 2.940300 3.448814 21 O 3.499756 3.516824 3.512986 3.494497 3.064334 22 O 3.564863 3.203007 4.649910 4.405865 2.924117 23 O 4.423882 4.658529 3.207825 3.577561 4.347770 6 7 8 9 10 6 H 0.000000 7 H 2.932015 0.000000 8 H 2.305222 1.807621 0.000000 9 C 3.467698 3.323934 3.949029 0.000000 10 H 4.329476 4.416513 4.919822 1.120299 0.000000 11 C 3.949533 2.737859 3.468267 1.548646 2.216180 12 H 4.916367 3.753131 4.329279 2.216781 2.361729 13 H 4.169714 2.533717 2.510371 3.500687 4.202357 14 H 2.508786 4.183631 4.171935 2.192442 2.507497 15 C 3.248275 3.429522 2.736876 2.833674 3.268331 16 H 4.108080 4.231063 3.295917 3.848064 4.138334 17 C 2.731366 3.854695 3.255222 2.438485 2.738687 18 H 3.290987 4.895897 4.117035 3.275039 3.300245 19 C 3.964158 3.431274 4.576086 1.510266 2.151492 20 C 4.584302 2.560379 3.963478 2.412682 3.165009 21 O 4.593299 3.051477 4.586737 2.399454 3.125395 22 O 4.425643 4.320719 5.450785 2.507735 2.887355 23 O 5.468862 2.938672 4.435622 3.624074 4.328502 11 12 13 14 15 11 C 0.000000 12 H 1.120518 0.000000 13 H 2.190844 2.505369 0.000000 14 H 3.501834 4.200505 4.814231 0.000000 15 C 2.437606 2.733100 2.192859 3.358247 0.000000 16 H 3.274314 3.294860 2.477656 4.336632 1.093239 17 C 2.832230 3.261452 3.358483 2.192457 1.344112 18 H 3.845796 4.129400 4.336802 2.477385 2.175275 19 C 2.411836 3.168431 4.375550 2.860959 4.193184 20 C 1.510332 2.153207 2.856471 4.381315 3.809668 21 O 2.399132 3.129227 4.079943 4.086096 4.604964 22 O 3.622980 4.334477 5.554354 3.104532 5.214150 23 O 2.508804 2.886012 3.105881 5.563371 4.613842 16 17 18 19 20 16 H 0.000000 17 C 2.175495 0.000000 18 H 2.631577 1.093235 0.000000 19 C 5.236417 3.810242 4.627925 0.000000 20 C 4.626212 4.194059 5.236738 2.284575 0.000000 21 O 5.566944 4.605920 5.568357 1.397973 1.398288 22 O 6.280657 4.610835 5.276344 1.219665 3.402516 23 O 5.277172 5.218292 6.283511 3.402207 1.219803 21 22 23 21 O 0.000000 22 O 2.218312 0.000000 23 O 2.218012 4.415851 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028959 -0.768032 1.401465 2 6 0 1.127105 -1.286310 -0.039488 3 6 0 1.116592 1.292352 -0.026761 4 6 0 1.019701 0.757717 1.409193 5 1 0 0.095305 -1.167574 1.875808 6 1 0 1.899616 -1.155615 1.987400 7 1 0 0.079342 1.140592 1.883739 8 1 0 1.882944 1.149488 2.003864 9 6 0 -0.084984 -0.771519 -0.830182 10 1 0 -0.055742 -1.173886 -1.875321 11 6 0 -0.089307 0.777112 -0.824639 12 1 0 -0.056215 1.187827 -1.866645 13 1 0 1.139379 2.410357 -0.035567 14 1 0 1.159133 -2.403777 -0.059009 15 6 0 2.340489 0.683027 -0.653871 16 1 0 3.130370 1.331927 -1.041413 17 6 0 2.345159 -0.661055 -0.661612 18 1 0 3.139177 -1.299584 -1.057819 19 6 0 -1.406023 -1.144799 -0.200563 20 6 0 -1.413899 1.139757 -0.196111 21 8 0 -2.143654 -0.005894 0.135776 22 8 0 -1.937533 -2.213032 0.052336 23 8 0 -1.958321 2.202770 0.051935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2969259 0.9045048 0.6752225 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5166369057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002629 0.000149 -0.003571 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159898163946 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000455910 0.000210901 -0.000209823 2 6 0.000405823 -0.000072236 -0.000185492 3 6 -0.000409144 0.000087667 0.000719104 4 6 0.000021971 -0.000128903 -0.000024499 5 1 -0.000090956 0.000082574 0.000135484 6 1 -0.000254251 -0.000105647 0.000222179 7 1 -0.000019977 -0.000080319 0.000061750 8 1 0.000002140 -0.000069748 0.000025594 9 6 0.000214416 0.000004168 -0.000042657 10 1 0.000491712 -0.000011160 0.000156829 11 6 0.000121923 0.000284036 -0.000129015 12 1 0.000203119 0.000258356 -0.000108781 13 1 -0.000019333 -0.000067622 0.000070815 14 1 0.000119574 -0.000005664 -0.000078722 15 6 0.000141724 0.000052415 0.000234859 16 1 -0.000001010 -0.000016459 -0.000088700 17 6 0.000242493 0.000224903 0.000390500 18 1 -0.000042965 -0.000025258 -0.000045138 19 6 -0.000504901 -0.000812986 0.000272126 20 6 -0.000309197 0.000296502 -0.000534293 21 8 0.000098620 0.000161199 -0.000329360 22 8 0.000297673 -0.000549931 -0.000566563 23 8 -0.000253544 0.000283210 0.000053804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812986 RMS 0.000263126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000950127 RMS 0.000197362 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.30D-04 DEPred=-2.29D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 4.0363D+00 3.8686D-01 Trust test= 1.00D+00 RLast= 1.29D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00242 0.00621 0.00751 0.00875 0.01156 Eigenvalues --- 0.01686 0.01957 0.02069 0.02835 0.03009 Eigenvalues --- 0.03326 0.03915 0.04454 0.04587 0.04818 Eigenvalues --- 0.04926 0.05079 0.05135 0.05287 0.05582 Eigenvalues --- 0.05674 0.06528 0.07564 0.07870 0.08040 Eigenvalues --- 0.08164 0.08750 0.08858 0.09386 0.10690 Eigenvalues --- 0.12306 0.15733 0.15992 0.16125 0.19042 Eigenvalues --- 0.21314 0.22882 0.24512 0.24994 0.25716 Eigenvalues --- 0.26104 0.26892 0.27495 0.28533 0.29192 Eigenvalues --- 0.30431 0.30857 0.35479 0.36541 0.37084 Eigenvalues --- 0.37097 0.37181 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37251 0.37403 0.40910 0.47011 Eigenvalues --- 0.54767 0.80645 1.07058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.90762116D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00547 -0.00587 0.00040 Iteration 1 RMS(Cart)= 0.00338437 RMS(Int)= 0.00000705 Iteration 2 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89972 0.00072 0.00000 0.00153 0.00153 2.90125 R2 2.88334 -0.00020 0.00001 -0.00138 -0.00137 2.88196 R3 2.11813 -0.00011 0.00000 -0.00014 -0.00015 2.11799 R4 2.11412 0.00028 0.00000 0.00068 0.00068 2.11480 R5 2.90266 0.00021 -0.00005 0.00031 0.00026 2.90292 R6 2.11290 0.00007 0.00000 0.00016 0.00015 2.11305 R7 2.84191 0.00043 0.00000 0.00102 0.00102 2.84293 R8 2.90132 0.00014 -0.00002 -0.00007 -0.00009 2.90123 R9 2.90076 0.00095 0.00001 0.00236 0.00237 2.90313 R10 2.11323 -0.00004 0.00000 -0.00012 -0.00012 2.11310 R11 2.84243 0.00023 0.00001 0.00039 0.00041 2.84284 R12 2.11790 -0.00004 -0.00001 -0.00012 -0.00012 2.11777 R13 2.11473 0.00002 0.00000 0.00012 0.00012 2.11485 R14 2.11706 0.00045 0.00000 0.00108 0.00108 2.11814 R15 2.92652 0.00068 0.00003 0.00128 0.00131 2.92783 R16 2.85399 0.00087 0.00000 0.00172 0.00173 2.85572 R17 2.11747 0.00034 0.00001 0.00084 0.00085 2.11832 R18 2.85411 0.00066 0.00002 0.00129 0.00130 2.85541 R19 2.06592 -0.00007 0.00000 -0.00018 -0.00018 2.06574 R20 2.54000 0.00003 0.00002 -0.00023 -0.00022 2.53979 R21 2.06592 -0.00005 0.00000 -0.00011 -0.00011 2.06580 R22 2.64179 0.00057 0.00002 0.00039 0.00041 2.64220 R23 2.30483 0.00078 -0.00001 0.00048 0.00047 2.30531 R24 2.64238 0.00049 0.00002 0.00034 0.00036 2.64275 R25 2.30509 0.00034 0.00000 0.00001 0.00001 2.30510 A1 1.92079 0.00001 0.00001 0.00027 0.00028 1.92107 A2 1.90740 0.00006 0.00000 0.00075 0.00075 1.90815 A3 1.90184 0.00015 -0.00001 0.00143 0.00142 1.90326 A4 1.92757 -0.00002 0.00001 -0.00074 -0.00072 1.92684 A5 1.92677 -0.00017 -0.00002 -0.00130 -0.00131 1.92546 A6 1.87876 -0.00003 0.00000 -0.00038 -0.00038 1.87838 A7 1.89624 0.00008 -0.00001 -0.00012 -0.00013 1.89610 A8 1.93456 0.00014 0.00002 0.00066 0.00068 1.93524 A9 1.87533 -0.00015 -0.00001 0.00030 0.00030 1.87563 A10 1.92684 -0.00018 -0.00001 -0.00105 -0.00106 1.92578 A11 1.86173 0.00012 0.00000 0.00025 0.00024 1.86197 A12 1.96612 -0.00001 0.00001 -0.00003 -0.00001 1.96611 A13 1.89619 0.00004 -0.00003 0.00041 0.00038 1.89657 A14 1.93563 -0.00003 -0.00001 -0.00058 -0.00058 1.93505 A15 1.87572 0.00001 0.00001 0.00027 0.00028 1.87600 A16 1.92569 0.00002 0.00002 0.00040 0.00042 1.92611 A17 1.86141 -0.00001 -0.00001 -0.00018 -0.00019 1.86122 A18 1.96615 -0.00003 0.00002 -0.00028 -0.00027 1.96588 A19 1.92101 0.00010 0.00001 -0.00002 -0.00002 1.92099 A20 1.92714 -0.00006 -0.00001 -0.00043 -0.00044 1.92670 A21 1.92633 -0.00008 0.00002 -0.00055 -0.00053 1.92580 A22 1.90711 0.00004 -0.00002 0.00071 0.00069 1.90780 A23 1.90331 -0.00001 0.00000 0.00048 0.00048 1.90379 A24 1.87825 0.00001 0.00000 -0.00017 -0.00017 1.87809 A25 1.91693 -0.00011 -0.00003 -0.00138 -0.00140 1.91553 A26 1.91294 -0.00008 0.00001 -0.00055 -0.00054 1.91240 A27 1.97447 0.00005 -0.00001 0.00029 0.00028 1.97475 A28 1.94182 0.00006 0.00002 0.00031 0.00033 1.94215 A29 1.89968 0.00001 0.00000 0.00097 0.00097 1.90064 A30 1.81649 0.00008 0.00001 0.00048 0.00049 1.81698 A31 1.91274 -0.00017 0.00000 -0.00033 -0.00033 1.91241 A32 1.91467 0.00003 0.00000 -0.00002 -0.00002 1.91464 A33 1.97368 0.00018 -0.00001 0.00142 0.00141 1.97510 A34 1.94242 0.00005 0.00000 -0.00026 -0.00026 1.94216 A35 1.81733 0.00003 0.00000 -0.00035 -0.00036 1.81697 A36 1.90169 -0.00012 0.00002 -0.00048 -0.00047 1.90122 A37 2.08891 -0.00005 0.00000 -0.00018 -0.00019 2.08872 A38 1.99360 0.00004 0.00001 -0.00004 -0.00004 1.99356 A39 2.20061 0.00001 0.00000 0.00022 0.00022 2.20082 A40 1.99386 0.00000 0.00000 -0.00018 -0.00017 1.99369 A41 2.08904 -0.00005 0.00000 -0.00019 -0.00019 2.08884 A42 2.20021 0.00004 0.00000 0.00040 0.00040 2.20061 A43 1.93957 -0.00029 -0.00001 -0.00107 -0.00109 1.93848 A44 2.32417 0.00019 0.00000 0.00110 0.00108 2.32525 A45 2.01940 0.00010 0.00001 -0.00011 -0.00011 2.01930 A46 1.93880 -0.00014 -0.00001 -0.00030 -0.00032 1.93848 A47 2.32582 -0.00011 -0.00001 -0.00010 -0.00011 2.32571 A48 2.01841 0.00024 0.00002 0.00041 0.00043 2.01884 A49 1.91241 0.00032 0.00001 0.00116 0.00117 1.91358 D1 -1.04471 -0.00014 0.00001 -0.00344 -0.00343 -1.04815 D2 3.11836 -0.00005 0.00002 -0.00247 -0.00245 3.11590 D3 0.96327 -0.00003 0.00000 -0.00306 -0.00306 0.96021 D4 1.07483 -0.00012 0.00003 -0.00370 -0.00367 1.07116 D5 -1.04528 -0.00004 0.00004 -0.00273 -0.00269 -1.04797 D6 3.08282 -0.00001 0.00002 -0.00332 -0.00330 3.07952 D7 3.12345 -0.00003 0.00003 -0.00292 -0.00289 3.12056 D8 1.00334 0.00005 0.00004 -0.00194 -0.00191 1.00143 D9 -1.15175 0.00007 0.00001 -0.00253 -0.00252 -1.15426 D10 -0.00354 -0.00003 -0.00001 0.00431 0.00430 0.00076 D11 2.10343 0.00005 -0.00004 0.00490 0.00486 2.10829 D12 -2.10525 -0.00003 -0.00003 0.00408 0.00405 -2.10120 D13 -2.11100 -0.00010 -0.00003 0.00368 0.00365 -2.10735 D14 -0.00404 -0.00003 -0.00006 0.00427 0.00421 0.00018 D15 2.07047 -0.00010 -0.00005 0.00345 0.00340 2.07387 D16 2.09650 0.00005 -0.00003 0.00543 0.00540 2.10190 D17 -2.07972 0.00013 -0.00005 0.00602 0.00597 -2.07376 D18 -0.00521 0.00005 -0.00004 0.00520 0.00515 -0.00006 D19 -3.10055 -0.00012 -0.00001 -0.00267 -0.00268 -3.10323 D20 1.04426 -0.00008 -0.00002 -0.00180 -0.00182 1.04244 D21 -0.97422 -0.00016 -0.00003 -0.00222 -0.00226 -0.97647 D22 -0.97572 -0.00001 0.00000 -0.00259 -0.00259 -0.97831 D23 -3.11409 0.00004 -0.00001 -0.00172 -0.00173 -3.11582 D24 1.15062 -0.00005 -0.00003 -0.00214 -0.00217 1.14845 D25 1.16582 -0.00005 0.00001 -0.00309 -0.00308 1.16273 D26 -0.97255 0.00000 -0.00001 -0.00222 -0.00223 -0.97478 D27 -2.99103 -0.00008 -0.00002 -0.00264 -0.00266 -2.99370 D28 -1.00479 0.00006 0.00001 -0.00116 -0.00115 -1.00594 D29 2.12415 0.00004 0.00001 0.00180 0.00182 2.12597 D30 1.02602 0.00015 0.00000 -0.00103 -0.00104 1.02498 D31 -2.12822 0.00012 0.00000 0.00193 0.00193 -2.12630 D32 -3.14043 0.00000 -0.00001 -0.00219 -0.00220 3.14055 D33 -0.01149 -0.00002 -0.00001 0.00077 0.00076 -0.01073 D34 1.04954 0.00002 0.00001 -0.00268 -0.00267 1.04687 D35 -1.06943 0.00000 0.00002 -0.00258 -0.00256 -1.07198 D36 -3.11811 -0.00003 0.00003 -0.00306 -0.00303 -3.12113 D37 -3.11431 0.00005 0.00000 -0.00227 -0.00227 -3.11658 D38 1.04990 0.00003 0.00002 -0.00218 -0.00215 1.04775 D39 -0.99878 0.00000 0.00003 -0.00265 -0.00262 -1.00140 D40 -0.95825 0.00000 0.00003 -0.00281 -0.00278 -0.96104 D41 -3.07722 -0.00002 0.00005 -0.00271 -0.00267 -3.07989 D42 1.15728 -0.00005 0.00005 -0.00319 -0.00314 1.15415 D43 -1.03999 -0.00001 -0.00001 -0.00187 -0.00188 -1.04187 D44 3.10568 0.00002 -0.00001 -0.00133 -0.00133 3.10435 D45 0.97895 0.00003 -0.00002 -0.00167 -0.00169 0.97725 D46 3.11779 -0.00001 0.00000 -0.00168 -0.00168 3.11612 D47 0.98028 0.00002 0.00001 -0.00113 -0.00112 0.97915 D48 -1.14646 0.00003 -0.00001 -0.00148 -0.00148 -1.14794 D49 0.97710 0.00002 -0.00002 -0.00146 -0.00148 0.97563 D50 -1.16041 0.00005 -0.00001 -0.00091 -0.00092 -1.16134 D51 2.99604 0.00006 -0.00003 -0.00125 -0.00128 2.99475 D52 -2.12365 0.00003 0.00002 -0.00079 -0.00077 -2.12442 D53 1.00572 0.00000 -0.00002 -0.00173 -0.00175 1.00397 D54 2.12874 -0.00002 0.00005 -0.00130 -0.00125 2.12749 D55 -1.02507 -0.00005 0.00001 -0.00224 -0.00223 -1.02730 D56 0.01363 -0.00002 0.00002 -0.00151 -0.00148 0.01215 D57 -3.14018 -0.00005 -0.00001 -0.00245 -0.00246 3.14054 D58 -0.00328 -0.00001 0.00001 0.00302 0.00303 -0.00025 D59 2.11763 -0.00005 0.00001 0.00260 0.00261 2.12024 D60 -2.11943 -0.00015 0.00002 0.00171 0.00173 -2.11769 D61 -2.12677 0.00014 0.00003 0.00492 0.00494 -2.12183 D62 -0.00587 0.00009 0.00002 0.00450 0.00452 -0.00134 D63 2.04026 -0.00001 0.00004 0.00361 0.00365 2.04391 D64 2.11341 0.00005 0.00001 0.00336 0.00337 2.11678 D65 -2.04886 0.00001 0.00001 0.00294 0.00295 -2.04591 D66 -0.00274 -0.00009 0.00003 0.00205 0.00207 -0.00066 D67 2.08776 0.00014 0.00009 0.00090 0.00099 2.08876 D68 -1.06480 -0.00014 0.00019 -0.00883 -0.00865 -1.07344 D69 -2.05944 0.00004 0.00005 0.00004 0.00009 -2.05935 D70 1.07119 -0.00024 0.00015 -0.00970 -0.00955 1.06164 D71 0.01263 0.00016 0.00008 0.00111 0.00118 0.01381 D72 -3.13993 -0.00012 0.00017 -0.00862 -0.00846 3.13480 D73 -2.08288 0.00008 -0.00011 -0.00481 -0.00492 -2.08780 D74 1.07914 0.00004 0.00027 -0.00500 -0.00473 1.07440 D75 -0.00786 -0.00001 -0.00012 -0.00468 -0.00480 -0.01266 D76 -3.12903 -0.00005 0.00026 -0.00488 -0.00461 -3.13364 D77 2.06630 0.00002 -0.00012 -0.00540 -0.00551 2.06078 D78 -1.05487 -0.00003 0.00027 -0.00559 -0.00533 -1.06020 D79 -0.00189 0.00006 0.00001 0.00346 0.00347 0.00157 D80 -3.12989 0.00009 0.00001 0.00028 0.00029 -3.12961 D81 3.12656 0.00002 -0.00003 0.00244 0.00241 3.12897 D82 -0.00144 0.00005 -0.00003 -0.00074 -0.00077 -0.00221 D83 -0.01820 -0.00017 -0.00016 -0.00416 -0.00431 -0.02252 D84 3.13227 0.00005 -0.00023 0.00371 0.00347 3.13574 D85 0.01627 0.00011 0.00017 0.00561 0.00578 0.02205 D86 3.14136 0.00014 -0.00013 0.00576 0.00563 -3.13619 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.017928 0.001800 NO RMS Displacement 0.003384 0.001200 NO Predicted change in Energy=-1.127645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219901 0.172259 -1.075722 2 6 0 1.724111 0.384994 -1.297456 3 6 0 0.526733 2.661053 -1.110080 4 6 0 -0.488185 1.518374 -0.964256 5 1 0 -0.200578 -0.420902 -1.928674 6 1 0 0.069293 -0.424652 -0.141160 7 1 0 -1.271451 1.614647 -1.759959 8 1 0 -0.999868 1.607852 0.027016 9 6 0 1.921266 1.178719 -2.597809 10 1 0 3.016057 1.310258 -2.799011 11 6 0 1.202030 2.546370 -2.485197 12 1 0 1.919493 3.396084 -2.625905 13 1 0 0.025423 3.655005 -1.004559 14 1 0 2.260953 -0.594215 -1.354635 15 6 0 1.603233 2.443461 -0.082017 16 1 0 1.804833 3.217861 0.662715 17 6 0 2.226548 1.256700 -0.178997 18 1 0 3.026875 0.894693 0.471743 19 6 0 1.278500 0.522283 -3.797647 20 6 0 0.218112 2.540511 -3.631955 21 8 0 0.313273 1.356412 -4.369925 22 8 0 1.447754 -0.550164 -4.353886 23 8 0 -0.601154 3.349640 -4.034501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535276 0.000000 3 C 2.507872 2.578618 0.000000 4 C 1.525070 2.507953 1.535265 0.000000 5 H 1.120789 2.179985 3.270707 2.184860 0.000000 6 H 1.119103 2.175079 3.266440 2.182572 1.807774 7 H 2.184673 3.270986 2.179627 1.120677 2.306230 8 H 2.182842 3.266447 2.175484 1.119128 2.929067 9 C 2.494865 1.536159 2.520987 2.930754 2.740210 10 H 3.476097 2.186299 3.297556 3.960978 3.755148 11 C 2.930461 2.520882 1.536270 2.495368 3.328924 12 H 3.960395 3.296910 2.185813 3.476174 4.421563 13 H 3.488897 3.696525 1.118206 2.197864 4.185461 14 H 2.197992 1.118176 3.696498 3.489010 2.533514 15 C 2.838911 2.393573 1.504365 2.451155 3.855963 16 H 3.848359 3.445856 2.255300 3.285304 4.896690 17 C 2.450870 1.504416 2.393428 2.838113 3.430257 18 H 3.285675 2.255449 3.445708 3.847950 4.231931 19 C 2.941432 2.543299 3.516036 3.484462 2.563265 20 C 3.484674 3.516273 2.543548 2.942828 3.441866 21 O 3.501815 3.517696 3.517705 3.502449 3.063102 22 O 3.574336 3.208217 4.656445 4.417726 2.935194 23 O 4.418626 4.656973 3.209131 3.576689 4.337276 6 7 8 9 10 6 H 0.000000 7 H 2.928625 0.000000 8 H 2.302707 1.807508 0.000000 9 C 3.469254 3.329485 3.950556 0.000000 10 H 4.330993 4.422104 4.919619 1.120870 0.000000 11 C 3.950262 2.740836 3.469926 1.549339 2.217464 12 H 4.918864 3.755729 4.331101 2.217544 2.362857 13 H 4.170249 2.532898 2.511216 3.502093 4.202593 14 H 2.510905 4.185838 4.170253 2.191840 2.506675 15 C 3.253082 3.430194 2.736104 2.833713 3.265315 16 H 4.114148 4.231214 3.295845 3.847424 4.133953 17 C 2.735348 3.855330 3.252001 2.439247 2.736908 18 H 3.295999 4.896369 4.113519 3.274933 3.297066 19 C 3.965950 3.442046 4.582299 1.511181 2.153434 20 C 4.582574 2.565227 3.967544 2.413436 3.167936 21 O 4.595015 3.064304 4.595722 2.399503 3.126491 22 O 4.434295 4.336928 5.462618 2.509394 2.887625 23 O 5.463779 2.938203 4.437198 3.624857 4.332404 11 12 13 14 15 11 C 0.000000 12 H 1.120967 0.000000 13 H 2.192205 2.506652 0.000000 14 H 3.501823 4.201810 4.814147 0.000000 15 C 2.438613 2.734754 2.192808 3.358515 0.000000 16 H 3.274695 3.295442 2.477337 4.337012 1.093144 17 C 2.833981 3.264752 3.358328 2.192988 1.343997 18 H 3.847284 4.132636 4.336761 2.477728 2.175337 19 C 2.413566 3.169003 4.380123 2.860085 4.195507 20 C 1.511020 2.153797 2.860496 4.380171 3.811830 21 O 2.399602 3.127589 4.085594 4.085386 4.607802 22 O 3.625038 4.333744 5.560977 3.107852 5.218701 23 O 2.509393 2.887899 3.109083 5.561234 4.615476 16 17 18 19 20 16 H 0.000000 17 C 2.175425 0.000000 18 H 2.631914 1.093176 0.000000 19 C 5.238129 3.812190 4.628519 0.000000 20 C 4.628248 4.195820 5.238149 2.285852 0.000000 21 O 5.569310 4.608085 5.569432 1.398191 1.398480 22 O 6.284251 4.615299 5.279009 1.219915 3.403745 23 O 5.279203 5.219311 6.284552 3.403402 1.219807 21 22 23 21 O 0.000000 22 O 2.218634 0.000000 23 O 2.218478 4.416843 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.026676 -0.763250 1.405296 2 6 0 1.123130 -1.289172 -0.033862 3 6 0 1.122870 1.289446 -0.032274 4 6 0 1.027170 0.761819 1.406298 5 1 0 0.090086 -1.153932 1.881044 6 1 0 1.894243 -1.152554 1.995348 7 1 0 0.090963 1.152297 1.882701 8 1 0 1.894862 1.150153 1.996853 9 6 0 -0.087534 -0.774251 -0.826916 10 1 0 -0.056925 -1.180485 -1.871132 11 6 0 -0.087620 0.775089 -0.826174 12 1 0 -0.055652 1.182371 -1.870045 13 1 0 1.150356 2.407235 -0.045611 14 1 0 1.150611 -2.406911 -0.048728 15 6 0 2.343151 0.672726 -0.659717 16 1 0 3.133960 1.317089 -1.052632 17 6 0 2.343784 -0.671270 -0.659536 18 1 0 3.134477 -1.314825 -1.054094 19 6 0 -1.410721 -1.142904 -0.196884 20 6 0 -1.411124 1.142948 -0.196731 21 8 0 -2.145652 -0.000307 0.133698 22 8 0 -1.949265 -2.208738 0.052439 23 8 0 -1.950792 2.208105 0.052525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963982 0.9031958 0.6744658 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3854716990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001348 -0.000225 0.001623 Ang= 0.24 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) = -0.159908383189 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147388 -0.000155015 -0.000026819 2 6 -0.000051883 -0.000073420 0.000032353 3 6 -0.000045130 0.000069027 -0.000025409 4 6 0.000023903 0.000226793 -0.000095711 5 1 0.000056762 -0.000006676 0.000072325 6 1 0.000000899 -0.000070513 0.000012241 7 1 -0.000032181 0.000040760 0.000010641 8 1 0.000011729 0.000042670 0.000016925 9 6 -0.000181034 -0.000052992 0.000011588 10 1 0.000034928 -0.000030330 0.000034535 11 6 -0.000132873 -0.000064589 0.000074633 12 1 -0.000043111 -0.000000869 -0.000027669 13 1 0.000035886 -0.000030266 -0.000019607 14 1 -0.000003215 0.000027856 0.000026629 15 6 -0.000191308 -0.000009321 0.000083351 16 1 0.000001266 0.000016290 -0.000031443 17 6 0.000223432 -0.000017060 -0.000215545 18 1 -0.000062905 -0.000052322 -0.000001306 19 6 0.000263716 -0.000046824 0.000033445 20 6 0.000179185 0.000000614 -0.000015403 21 8 -0.000108069 0.000050177 -0.000039490 22 8 0.000002741 -0.000016505 0.000058256 23 8 -0.000130125 0.000152515 0.000031483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263716 RMS 0.000087652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268006 RMS 0.000046456 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.02D-05 DEPred=-1.13D-05 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 4.0363D+00 9.8740D-02 Trust test= 9.06D-01 RLast= 3.29D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00242 0.00613 0.00746 0.00880 0.01151 Eigenvalues --- 0.01711 0.02014 0.02073 0.02897 0.03078 Eigenvalues --- 0.03335 0.03941 0.04457 0.04583 0.04809 Eigenvalues --- 0.04951 0.05073 0.05132 0.05269 0.05600 Eigenvalues --- 0.05658 0.06437 0.07568 0.07882 0.08088 Eigenvalues --- 0.08223 0.08708 0.08840 0.09394 0.10700 Eigenvalues --- 0.12311 0.15706 0.15990 0.16253 0.19045 Eigenvalues --- 0.21350 0.22978 0.24525 0.24871 0.25800 Eigenvalues --- 0.26090 0.26987 0.27929 0.28501 0.29012 Eigenvalues --- 0.30443 0.31756 0.35355 0.36456 0.36971 Eigenvalues --- 0.37113 0.37159 0.37208 0.37230 0.37230 Eigenvalues --- 0.37232 0.37280 0.37496 0.41991 0.47917 Eigenvalues --- 0.53328 0.81059 1.05714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-7.35076993D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91464 0.10562 -0.00893 -0.01133 Iteration 1 RMS(Cart)= 0.00056547 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90125 -0.00009 -0.00016 -0.00004 -0.00019 2.90106 R2 2.88196 0.00027 0.00017 0.00058 0.00075 2.88271 R3 2.11799 -0.00007 -0.00003 -0.00025 -0.00028 2.11770 R4 2.11480 0.00005 -0.00005 0.00016 0.00011 2.11491 R5 2.90292 -0.00004 -0.00019 -0.00010 -0.00029 2.90263 R6 2.11305 -0.00003 -0.00002 -0.00011 -0.00013 2.11292 R7 2.84293 -0.00011 -0.00007 -0.00020 -0.00026 2.84267 R8 2.90123 -0.00012 -0.00005 -0.00045 -0.00050 2.90073 R9 2.90313 -0.00010 -0.00017 -0.00003 -0.00020 2.90293 R10 2.11310 -0.00004 0.00001 -0.00021 -0.00020 2.11291 R11 2.84284 -0.00005 -0.00001 -0.00002 -0.00003 2.84281 R12 2.11777 0.00002 0.00000 -0.00004 -0.00004 2.11773 R13 2.11485 0.00001 -0.00002 -0.00001 -0.00003 2.11481 R14 2.11814 0.00002 -0.00009 0.00016 0.00007 2.11821 R15 2.92783 0.00009 -0.00006 0.00001 -0.00006 2.92777 R16 2.85572 -0.00011 -0.00017 -0.00018 -0.00035 2.85537 R17 2.11832 -0.00002 -0.00008 0.00000 -0.00008 2.11824 R18 2.85541 -0.00007 -0.00011 -0.00016 -0.00026 2.85515 R19 2.06574 -0.00001 0.00001 -0.00009 -0.00008 2.06566 R20 2.53979 0.00011 0.00007 0.00014 0.00020 2.53999 R21 2.06580 -0.00003 0.00000 -0.00012 -0.00012 2.06568 R22 2.64220 0.00019 0.00004 0.00045 0.00049 2.64269 R23 2.30531 -0.00001 -0.00008 0.00008 0.00001 2.30531 R24 2.64275 0.00006 0.00003 0.00011 0.00014 2.64289 R25 2.30510 0.00018 -0.00001 0.00020 0.00019 2.30529 A1 1.92107 -0.00004 -0.00003 0.00002 -0.00002 1.92105 A2 1.90815 -0.00001 0.00000 -0.00032 -0.00032 1.90783 A3 1.90326 0.00000 -0.00022 0.00038 0.00016 1.90342 A4 1.92684 0.00003 0.00016 0.00007 0.00023 1.92707 A5 1.92546 0.00005 0.00006 0.00021 0.00028 1.92574 A6 1.87838 -0.00003 0.00003 -0.00036 -0.00033 1.87805 A7 1.89610 0.00002 0.00005 0.00025 0.00030 1.89640 A8 1.93524 -0.00001 -0.00002 0.00023 0.00020 1.93545 A9 1.87563 0.00003 -0.00016 0.00036 0.00020 1.87583 A10 1.92578 0.00003 0.00003 0.00011 0.00014 1.92592 A11 1.86197 -0.00005 0.00004 -0.00075 -0.00071 1.86126 A12 1.96611 -0.00001 0.00006 -0.00021 -0.00015 1.96596 A13 1.89657 0.00002 -0.00009 -0.00001 -0.00010 1.89647 A14 1.93505 0.00001 0.00002 0.00014 0.00017 1.93522 A15 1.87600 -0.00002 0.00009 -0.00039 -0.00031 1.87569 A16 1.92611 -0.00001 0.00002 -0.00002 0.00000 1.92612 A17 1.86122 -0.00001 -0.00010 0.00022 0.00012 1.86133 A18 1.96588 0.00001 0.00005 0.00005 0.00010 1.96598 A19 1.92099 0.00002 0.00005 -0.00001 0.00004 1.92102 A20 1.92670 0.00003 0.00000 0.00047 0.00047 1.92717 A21 1.92580 0.00001 0.00011 -0.00014 -0.00003 1.92578 A22 1.90780 -0.00002 -0.00016 0.00032 0.00016 1.90796 A23 1.90379 -0.00004 -0.00002 -0.00055 -0.00057 1.90322 A24 1.87809 0.00000 0.00001 -0.00010 -0.00009 1.87800 A25 1.91553 -0.00004 0.00006 -0.00088 -0.00081 1.91472 A26 1.91240 0.00003 0.00015 0.00005 0.00020 1.91259 A27 1.97475 0.00001 -0.00005 0.00056 0.00051 1.97526 A28 1.94215 0.00001 -0.00001 0.00005 0.00004 1.94219 A29 1.90064 -0.00001 -0.00012 0.00013 0.00000 1.90065 A30 1.81698 0.00001 -0.00004 0.00016 0.00012 1.81710 A31 1.91241 0.00000 -0.00003 0.00012 0.00009 1.91250 A32 1.91464 -0.00001 -0.00005 -0.00003 -0.00008 1.91456 A33 1.97510 0.00000 -0.00010 0.00033 0.00023 1.97533 A34 1.94216 0.00001 0.00007 0.00002 0.00009 1.94225 A35 1.81697 0.00005 0.00005 0.00009 0.00014 1.81712 A36 1.90122 -0.00004 0.00007 -0.00052 -0.00045 1.90077 A37 2.08872 -0.00003 0.00002 -0.00019 -0.00018 2.08855 A38 1.99356 0.00001 0.00002 0.00015 0.00017 1.99373 A39 2.20082 0.00002 -0.00004 0.00006 0.00002 2.20084 A40 1.99369 0.00001 0.00002 0.00000 0.00001 1.99370 A41 2.08884 -0.00005 0.00002 -0.00027 -0.00025 2.08859 A42 2.20061 0.00004 -0.00004 0.00025 0.00021 2.20082 A43 1.93848 -0.00002 0.00010 -0.00024 -0.00015 1.93833 A44 2.32525 -0.00004 -0.00013 -0.00001 -0.00014 2.32510 A45 2.01930 0.00006 0.00005 0.00025 0.00030 2.01960 A46 1.93848 -0.00003 0.00002 -0.00012 -0.00011 1.93837 A47 2.32571 -0.00008 -0.00002 -0.00038 -0.00041 2.32530 A48 2.01884 0.00011 0.00002 0.00052 0.00053 2.01937 A49 1.91358 -0.00001 -0.00011 0.00011 0.00000 1.91358 D1 -1.04815 0.00004 0.00077 0.00004 0.00081 -1.04734 D2 3.11590 0.00001 0.00071 -0.00040 0.00031 3.11621 D3 0.96021 0.00001 0.00076 -0.00053 0.00023 0.96044 D4 1.07116 0.00005 0.00095 -0.00008 0.00087 1.07203 D5 -1.04797 0.00001 0.00089 -0.00052 0.00037 -1.04760 D6 3.07952 0.00001 0.00094 -0.00065 0.00029 3.07981 D7 3.12056 0.00001 0.00085 -0.00048 0.00038 3.12094 D8 1.00143 -0.00003 0.00079 -0.00092 -0.00012 1.00131 D9 -1.15426 -0.00003 0.00084 -0.00105 -0.00020 -1.15447 D10 0.00076 -0.00002 -0.00107 0.00039 -0.00067 0.00009 D11 2.10829 -0.00001 -0.00123 0.00109 -0.00014 2.10815 D12 -2.10120 0.00001 -0.00115 0.00118 0.00003 -2.10117 D13 -2.10735 0.00000 -0.00114 0.00074 -0.00040 -2.10776 D14 0.00018 0.00001 -0.00131 0.00144 0.00013 0.00030 D15 2.07387 0.00003 -0.00123 0.00152 0.00030 2.07417 D16 2.10190 -0.00001 -0.00132 0.00101 -0.00031 2.10159 D17 -2.07376 0.00000 -0.00149 0.00171 0.00022 -2.07354 D18 -0.00006 0.00002 -0.00141 0.00180 0.00039 0.00033 D19 -3.10323 0.00000 0.00053 -0.00138 -0.00085 -3.10408 D20 1.04244 0.00000 0.00041 -0.00090 -0.00050 1.04194 D21 -0.97647 -0.00003 0.00039 -0.00147 -0.00108 -0.97755 D22 -0.97831 0.00002 0.00056 -0.00087 -0.00031 -0.97862 D23 -3.11582 0.00002 0.00043 -0.00039 0.00003 -3.11579 D24 1.14845 -0.00001 0.00041 -0.00096 -0.00055 1.14790 D25 1.16273 -0.00001 0.00068 -0.00154 -0.00086 1.16187 D26 -0.97478 -0.00001 0.00055 -0.00106 -0.00051 -0.97529 D27 -2.99370 -0.00004 0.00053 -0.00163 -0.00109 -2.99479 D28 -1.00594 0.00002 0.00008 0.00125 0.00133 -1.00461 D29 2.12597 -0.00003 -0.00031 -0.00117 -0.00148 2.12449 D30 1.02498 0.00003 0.00008 0.00134 0.00142 1.02640 D31 -2.12630 -0.00002 -0.00031 -0.00108 -0.00139 -2.12769 D32 3.14055 0.00002 0.00018 0.00085 0.00103 3.14158 D33 -0.01073 -0.00003 -0.00021 -0.00158 -0.00178 -0.01251 D34 1.04687 0.00001 0.00065 -0.00032 0.00033 1.04720 D35 -1.07198 -0.00003 0.00071 -0.00110 -0.00039 -1.07237 D36 -3.12113 0.00001 0.00081 -0.00085 -0.00004 -3.12118 D37 -3.11658 0.00002 0.00063 -0.00026 0.00037 -3.11621 D38 1.04775 -0.00002 0.00069 -0.00103 -0.00034 1.04741 D39 -1.00140 0.00001 0.00079 -0.00079 0.00000 -1.00140 D40 -0.96104 0.00003 0.00076 -0.00037 0.00040 -0.96064 D41 -3.07989 -0.00001 0.00083 -0.00115 -0.00031 -3.08021 D42 1.15415 0.00002 0.00092 -0.00090 0.00003 1.15417 D43 -1.04187 0.00000 0.00046 -0.00065 -0.00019 -1.04206 D44 3.10435 0.00000 0.00043 -0.00074 -0.00030 3.10405 D45 0.97725 0.00006 0.00045 -0.00026 0.00018 0.97744 D46 3.11612 -0.00002 0.00048 -0.00081 -0.00033 3.11579 D47 0.97915 -0.00002 0.00045 -0.00090 -0.00045 0.97871 D48 -1.14794 0.00004 0.00047 -0.00042 0.00004 -1.14790 D49 0.97563 -0.00002 0.00047 -0.00100 -0.00053 0.97510 D50 -1.16134 -0.00002 0.00044 -0.00108 -0.00065 -1.16198 D51 2.99475 0.00004 0.00046 -0.00061 -0.00016 2.99459 D52 -2.12442 -0.00001 -0.00001 -0.00022 -0.00022 -2.12465 D53 1.00397 0.00004 0.00010 0.00117 0.00127 1.00524 D54 2.12749 -0.00001 0.00010 -0.00013 -0.00002 2.12747 D55 -1.02730 0.00003 0.00021 0.00127 0.00147 -1.02583 D56 0.01215 0.00000 0.00012 -0.00028 -0.00017 0.01198 D57 3.14054 0.00004 0.00022 0.00111 0.00133 -3.14132 D58 -0.00025 0.00000 -0.00076 0.00103 0.00027 0.00002 D59 2.12024 -0.00001 -0.00080 0.00108 0.00029 2.12053 D60 -2.11769 -0.00003 -0.00065 0.00053 -0.00012 -2.11781 D61 -2.12183 0.00003 -0.00093 0.00206 0.00113 -2.12070 D62 -0.00134 0.00002 -0.00097 0.00212 0.00115 -0.00020 D63 2.04391 0.00000 -0.00083 0.00157 0.00074 2.04465 D64 2.11678 0.00003 -0.00076 0.00180 0.00104 2.11782 D65 -2.04591 0.00002 -0.00080 0.00186 0.00105 -2.04486 D66 -0.00066 0.00001 -0.00066 0.00130 0.00065 -0.00002 D67 2.08876 0.00003 0.00066 -0.00063 0.00003 2.08879 D68 -1.07344 0.00005 0.00108 -0.00052 0.00055 -1.07289 D69 -2.05935 -0.00003 0.00062 -0.00128 -0.00066 -2.06001 D70 1.06164 0.00000 0.00104 -0.00117 -0.00014 1.06150 D71 0.01381 -0.00002 0.00054 -0.00108 -0.00054 0.01327 D72 3.13480 0.00001 0.00095 -0.00097 -0.00002 3.13478 D73 -2.08780 -0.00002 0.00066 -0.00156 -0.00090 -2.08870 D74 1.07440 -0.00005 0.00070 -0.00249 -0.00179 1.07261 D75 -0.01266 0.00000 0.00061 -0.00119 -0.00058 -0.01324 D76 -3.13364 -0.00002 0.00064 -0.00212 -0.00148 -3.13512 D77 2.06078 0.00002 0.00075 -0.00137 -0.00062 2.06017 D78 -1.06020 -0.00001 0.00078 -0.00229 -0.00151 -1.06171 D79 0.00157 -0.00006 -0.00042 -0.00149 -0.00191 -0.00034 D80 -3.12961 -0.00001 0.00000 0.00111 0.00111 -3.12849 D81 3.12897 -0.00001 -0.00031 0.00000 -0.00031 3.12866 D82 -0.00221 0.00004 0.00011 0.00261 0.00272 0.00051 D83 -0.02252 0.00002 -0.00017 0.00036 0.00020 -0.02232 D84 3.13574 0.00000 -0.00050 0.00028 -0.00022 3.13552 D85 0.02205 -0.00002 -0.00030 0.00056 0.00026 0.02231 D86 -3.13619 0.00000 -0.00033 0.00130 0.00097 -3.13522 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002800 0.001800 NO RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-1.098641D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219826 0.172213 -1.075238 2 6 0 1.723866 0.384720 -1.297634 3 6 0 0.526565 2.661152 -1.110218 4 6 0 -0.488306 1.518800 -0.964312 5 1 0 -0.200597 -0.421438 -1.927681 6 1 0 0.069362 -0.424528 -0.140476 7 1 0 -1.271862 1.615179 -1.759686 8 1 0 -0.999582 1.608908 0.027095 9 6 0 1.920973 1.178553 -2.597748 10 1 0 3.015986 1.310085 -2.797948 11 6 0 1.201701 2.546163 -2.485271 12 1 0 1.919005 3.395921 -2.626199 13 1 0 0.025589 3.655161 -1.004762 14 1 0 2.260755 -0.594387 -1.354756 15 6 0 1.602880 2.443088 -0.082083 16 1 0 1.804653 3.217500 0.662528 17 6 0 2.227050 1.256725 -0.179932 18 1 0 3.026674 0.894070 0.471203 19 6 0 1.279326 0.522456 -3.798139 20 6 0 0.218066 2.540508 -3.632089 21 8 0 0.313911 1.356696 -4.370577 22 8 0 1.449236 -0.549886 -4.354390 23 8 0 -0.601925 3.349586 -4.033564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535173 0.000000 3 C 2.508013 2.578913 0.000000 4 C 1.525467 2.508176 1.534999 0.000000 5 H 1.120641 2.179543 3.270989 2.185263 0.000000 6 H 1.119160 2.175151 3.266627 2.183168 1.807481 7 H 2.185350 3.271377 2.179497 1.120655 2.307301 8 H 2.183159 3.266606 2.174816 1.119112 2.929476 9 C 2.494926 1.536007 2.520955 2.930615 2.740441 10 H 3.475773 2.185593 3.297125 3.960536 3.755256 11 C 2.930513 2.520907 1.536164 2.494978 3.329264 12 H 3.960427 3.297043 2.185628 3.475715 4.421862 13 H 3.489072 3.696715 1.118103 2.197673 4.185881 14 H 2.197998 1.118107 3.696721 3.489318 2.533063 15 C 2.838321 2.393549 1.504350 2.450653 3.855421 16 H 3.847763 3.445781 2.255141 3.284792 4.896129 17 C 2.450854 1.504276 2.393636 2.838502 3.429916 18 H 3.284958 2.255112 3.445869 3.847866 4.230895 19 C 2.942687 2.543445 3.516474 3.485369 2.565097 20 C 3.485156 3.516324 2.543533 2.942768 3.442878 21 O 3.503015 3.517909 3.518063 3.503208 3.064999 22 O 3.575712 3.208218 4.656902 4.418841 2.937238 23 O 4.418447 4.656721 3.208330 3.575611 4.337791 6 7 8 9 10 6 H 0.000000 7 H 2.929356 0.000000 8 H 2.303385 1.807419 0.000000 9 C 3.469368 3.329742 3.950271 0.000000 10 H 4.330547 4.422297 4.918836 1.120909 0.000000 11 C 3.950349 2.740751 3.469305 1.549309 2.217495 12 H 4.918925 3.755465 4.330304 2.217551 2.362960 13 H 4.170464 2.532749 2.510549 3.501952 4.202068 14 H 2.511081 4.186351 4.170589 2.191758 2.506032 15 C 3.252431 3.429858 2.735066 2.833514 3.264428 16 H 4.113443 4.230780 3.294705 3.847107 4.132851 17 C 2.735651 3.855710 3.252391 2.438365 2.734826 18 H 3.295230 4.896353 4.113266 3.274441 3.295532 19 C 3.967278 3.443530 4.583254 1.510998 2.153307 20 C 4.583112 2.565543 3.967389 2.413436 3.168295 21 O 4.596337 3.065655 4.596563 2.399438 3.126747 22 O 4.435858 4.338706 5.463928 2.509149 2.887336 23 O 5.463579 2.937262 4.435882 3.624909 4.333081 11 12 13 14 15 11 C 0.000000 12 H 1.120926 0.000000 13 H 2.192037 2.506249 0.000000 14 H 3.501816 4.201895 4.814263 0.000000 15 C 2.438623 2.735023 2.192786 3.358385 0.000000 16 H 3.274582 3.295548 2.477191 4.336813 1.093102 17 C 2.833474 3.264241 3.358463 2.192707 1.344105 18 H 3.847164 4.132806 4.336889 2.477147 2.175493 19 C 2.413511 3.168507 4.380486 2.860186 4.195544 20 C 1.510881 2.153309 2.860480 4.380228 3.811791 21 O 2.399454 3.126919 4.085925 4.085597 4.607914 22 O 3.624969 4.333212 5.561403 3.107788 5.218631 23 O 2.509137 2.887544 3.108181 5.561104 4.614880 16 17 18 19 20 16 H 0.000000 17 C 2.175499 0.000000 18 H 2.632160 1.093112 0.000000 19 C 5.238013 3.811660 4.628023 0.000000 20 C 4.628101 4.195415 5.237943 2.286128 0.000000 21 O 5.569295 4.607776 5.569195 1.398452 1.398557 22 O 6.284026 4.614644 5.278225 1.219919 3.404120 23 O 5.278480 5.218587 6.284045 3.403997 1.219908 21 22 23 21 O 0.000000 22 O 2.219072 0.000000 23 O 2.218997 4.417700 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027406 -0.762545 1.405785 2 6 0 1.122725 -1.289514 -0.032955 3 6 0 1.123015 1.289399 -0.033142 4 6 0 1.027661 0.762922 1.405590 5 1 0 0.091353 -1.153188 1.882271 6 1 0 1.895271 -1.151562 1.995696 7 1 0 0.091908 1.154114 1.882249 8 1 0 1.895799 1.151823 1.995084 9 6 0 -0.087806 -0.774704 -0.825988 10 1 0 -0.056497 -1.181605 -1.869965 11 6 0 -0.087740 0.774605 -0.826149 12 1 0 -0.056193 1.181354 -1.870196 13 1 0 1.150714 2.407067 -0.047480 14 1 0 1.150062 -2.407196 -0.047237 15 6 0 2.343049 0.671751 -0.660115 16 1 0 3.133803 1.315651 -1.053783 17 6 0 2.342765 -0.672354 -0.660221 18 1 0 3.133468 -1.316509 -1.053599 19 6 0 -1.411214 -1.142994 -0.196650 20 6 0 -1.411019 1.143133 -0.196958 21 8 0 -2.146042 0.000112 0.133505 22 8 0 -1.949772 -2.208790 0.052823 23 8 0 -1.949529 2.208910 0.052645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961424 0.9032942 0.6744256 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3799689559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000212 -0.000087 0.000111 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909282515 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015328 0.000034368 0.000004004 2 6 -0.000041417 -0.000022242 0.000012940 3 6 0.000050695 0.000011695 -0.000019112 4 6 0.000002175 -0.000080171 -0.000015411 5 1 -0.000015888 -0.000012080 -0.000006723 6 1 0.000001709 0.000004918 0.000001420 7 1 -0.000007285 -0.000014589 -0.000008645 8 1 -0.000025172 -0.000017041 0.000036747 9 6 -0.000057974 0.000002913 -0.000073606 10 1 0.000039186 0.000003589 -0.000012485 11 6 -0.000021816 -0.000016051 0.000067049 12 1 0.000017428 0.000019275 -0.000015622 13 1 0.000005583 0.000033543 -0.000005951 14 1 -0.000000641 -0.000029764 0.000009270 15 6 0.000060898 -0.000017691 -0.000019695 16 1 -0.000002032 0.000016191 0.000013932 17 6 -0.000054956 0.000050285 0.000095090 18 1 0.000023407 -0.000002810 -0.000003651 19 6 0.000057830 0.000016013 -0.000030567 20 6 -0.000022129 -0.000025549 -0.000082148 21 8 -0.000014489 0.000025966 0.000004780 22 8 -0.000049751 0.000076602 0.000031406 23 8 0.000039312 -0.000057369 0.000016979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095090 RMS 0.000034737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088584 RMS 0.000020933 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -8.99D-07 DEPred=-1.10D-06 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 7.92D-03 DXNew= 4.0363D+00 2.3752D-02 Trust test= 8.19D-01 RLast= 7.92D-03 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00242 0.00607 0.00727 0.00886 0.01151 Eigenvalues --- 0.01713 0.02051 0.02206 0.02887 0.03095 Eigenvalues --- 0.03372 0.03939 0.04454 0.04573 0.04828 Eigenvalues --- 0.04903 0.05044 0.05084 0.05320 0.05598 Eigenvalues --- 0.05620 0.06325 0.07568 0.07942 0.08121 Eigenvalues --- 0.08202 0.08613 0.08792 0.09401 0.10710 Eigenvalues --- 0.12308 0.15594 0.15991 0.16161 0.19041 Eigenvalues --- 0.21381 0.23230 0.24510 0.24683 0.25800 Eigenvalues --- 0.26113 0.27443 0.28473 0.28776 0.29652 Eigenvalues --- 0.30885 0.31724 0.34906 0.36337 0.36982 Eigenvalues --- 0.37141 0.37166 0.37203 0.37230 0.37231 Eigenvalues --- 0.37256 0.37437 0.37505 0.43229 0.48600 Eigenvalues --- 0.53706 0.81033 1.08437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.12337604D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85124 0.13811 0.00741 0.00297 0.00029 Iteration 1 RMS(Cart)= 0.00016657 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90106 -0.00002 0.00001 -0.00015 -0.00014 2.90092 R2 2.88271 -0.00005 -0.00010 0.00003 -0.00007 2.88264 R3 2.11770 0.00002 0.00005 -0.00001 0.00004 2.11774 R4 2.11491 0.00000 -0.00002 0.00005 0.00003 2.11493 R5 2.90263 0.00009 0.00007 0.00010 0.00017 2.90280 R6 2.11292 0.00003 0.00002 0.00005 0.00007 2.11299 R7 2.84267 0.00007 0.00003 0.00018 0.00021 2.84288 R8 2.90073 0.00009 0.00009 0.00012 0.00021 2.90094 R9 2.90293 0.00000 0.00000 -0.00005 -0.00005 2.90288 R10 2.11291 0.00003 0.00003 0.00005 0.00008 2.11298 R11 2.84281 0.00003 -0.00001 0.00007 0.00006 2.84287 R12 2.11773 0.00001 0.00001 0.00003 0.00004 2.11777 R13 2.11481 0.00004 0.00001 0.00012 0.00012 2.11494 R14 2.11821 0.00004 -0.00002 0.00015 0.00012 2.11833 R15 2.92777 -0.00002 -0.00002 0.00004 0.00002 2.92779 R16 2.85537 -0.00002 0.00003 -0.00010 -0.00006 2.85531 R17 2.11824 0.00003 0.00000 0.00008 0.00008 2.11833 R18 2.85515 0.00004 0.00002 0.00010 0.00012 2.85527 R19 2.06566 0.00002 0.00001 0.00004 0.00006 2.06572 R20 2.53999 -0.00003 -0.00004 0.00003 -0.00001 2.53998 R21 2.06568 0.00002 0.00002 0.00002 0.00004 2.06572 R22 2.64269 -0.00003 -0.00009 0.00010 0.00001 2.64270 R23 2.30531 -0.00009 0.00000 -0.00008 -0.00009 2.30523 R24 2.64289 -0.00007 -0.00004 -0.00007 -0.00011 2.64278 R25 2.30529 -0.00007 -0.00003 -0.00001 -0.00004 2.30525 A1 1.92105 0.00001 -0.00001 0.00000 -0.00001 1.92104 A2 1.90783 0.00000 0.00004 0.00005 0.00009 1.90792 A3 1.90342 0.00000 -0.00003 -0.00006 -0.00009 1.90333 A4 1.92707 -0.00001 -0.00003 0.00009 0.00005 1.92712 A5 1.92574 0.00000 -0.00002 0.00000 -0.00002 1.92572 A6 1.87805 0.00000 0.00005 -0.00008 -0.00003 1.87802 A7 1.89640 0.00001 -0.00004 0.00006 0.00002 1.89642 A8 1.93545 -0.00002 -0.00005 -0.00006 -0.00010 1.93534 A9 1.87583 0.00000 -0.00002 -0.00005 -0.00008 1.87575 A10 1.92592 0.00001 0.00000 0.00007 0.00007 1.92599 A11 1.86126 0.00000 0.00010 -0.00004 0.00007 1.86132 A12 1.96596 0.00000 0.00001 0.00001 0.00003 1.96598 A13 1.89647 0.00000 0.00002 -0.00005 -0.00003 1.89645 A14 1.93522 0.00002 -0.00001 0.00017 0.00015 1.93537 A15 1.87569 -0.00001 0.00003 0.00003 0.00006 1.87576 A16 1.92612 -0.00002 -0.00001 -0.00010 -0.00012 1.92600 A17 1.86133 0.00001 -0.00001 -0.00005 -0.00006 1.86127 A18 1.96598 -0.00001 -0.00002 0.00000 -0.00002 1.96596 A19 1.92102 -0.00001 -0.00001 0.00005 0.00004 1.92107 A20 1.92717 -0.00001 -0.00006 0.00000 -0.00006 1.92711 A21 1.92578 -0.00001 0.00000 -0.00009 -0.00010 1.92568 A22 1.90796 0.00001 -0.00002 0.00005 0.00003 1.90799 A23 1.90322 0.00001 0.00008 0.00004 0.00012 1.90334 A24 1.87800 0.00000 0.00001 -0.00004 -0.00003 1.87797 A25 1.91472 0.00000 0.00015 -0.00023 -0.00009 1.91463 A26 1.91259 -0.00001 -0.00003 0.00001 -0.00002 1.91257 A27 1.97526 0.00003 -0.00007 0.00028 0.00020 1.97546 A28 1.94219 0.00001 -0.00002 0.00006 0.00004 1.94223 A29 1.90065 -0.00001 -0.00001 -0.00008 -0.00008 1.90056 A30 1.81710 -0.00002 -0.00003 -0.00002 -0.00004 1.81706 A31 1.91250 0.00001 -0.00001 0.00003 0.00002 1.91252 A32 1.91456 -0.00001 0.00002 -0.00002 -0.00001 1.91455 A33 1.97533 0.00003 -0.00005 0.00017 0.00013 1.97545 A34 1.94225 0.00001 -0.00001 0.00001 0.00000 1.94224 A35 1.81712 -0.00002 -0.00002 0.00000 -0.00002 1.81710 A36 1.90077 -0.00001 0.00006 -0.00018 -0.00012 1.90065 A37 2.08855 0.00000 0.00003 -0.00007 -0.00004 2.08850 A38 1.99373 0.00000 -0.00003 0.00000 -0.00003 1.99370 A39 2.20084 0.00001 0.00000 0.00007 0.00007 2.20091 A40 1.99370 -0.00001 0.00000 0.00001 0.00001 1.99371 A41 2.08859 0.00000 0.00004 -0.00011 -0.00007 2.08852 A42 2.20082 0.00001 -0.00003 0.00010 0.00007 2.20088 A43 1.93833 0.00003 0.00004 0.00004 0.00008 1.93842 A44 2.32510 0.00002 0.00001 0.00009 0.00011 2.32521 A45 2.01960 -0.00005 -0.00005 -0.00013 -0.00018 2.01941 A46 1.93837 0.00003 0.00003 -0.00001 0.00002 1.93838 A47 2.32530 0.00000 0.00007 -0.00002 0.00004 2.32534 A48 2.01937 -0.00003 -0.00009 0.00004 -0.00006 2.01931 A49 1.91358 -0.00002 -0.00002 -0.00002 -0.00004 1.91354 D1 -1.04734 0.00000 -0.00011 0.00012 0.00001 -1.04733 D2 3.11621 0.00000 -0.00005 0.00003 -0.00002 3.11619 D3 0.96044 0.00000 -0.00002 0.00008 0.00006 0.96050 D4 1.07203 0.00000 -0.00013 0.00026 0.00013 1.07216 D5 -1.04760 0.00000 -0.00007 0.00017 0.00010 -1.04751 D6 3.07981 0.00000 -0.00004 0.00022 0.00018 3.07999 D7 3.12094 0.00000 -0.00006 0.00016 0.00010 3.12104 D8 1.00131 0.00000 0.00000 0.00006 0.00006 1.00137 D9 -1.15447 0.00000 0.00002 0.00012 0.00015 -1.15432 D10 0.00009 0.00000 0.00009 -0.00010 -0.00001 0.00008 D11 2.10815 0.00001 0.00002 -0.00001 0.00001 2.10816 D12 -2.10117 -0.00001 0.00000 -0.00013 -0.00013 -2.10130 D13 -2.10776 0.00000 0.00007 -0.00022 -0.00015 -2.10791 D14 0.00030 0.00000 0.00000 -0.00013 -0.00013 0.00018 D15 2.07417 -0.00001 -0.00002 -0.00025 -0.00027 2.07390 D16 2.10159 0.00000 0.00004 -0.00018 -0.00014 2.10145 D17 -2.07354 0.00001 -0.00003 -0.00009 -0.00012 -2.07365 D18 0.00033 -0.00001 -0.00005 -0.00020 -0.00026 0.00007 D19 -3.10408 0.00001 0.00014 -0.00011 0.00004 -3.10404 D20 1.04194 0.00001 0.00009 -0.00003 0.00006 1.04200 D21 -0.97755 0.00002 0.00019 -0.00019 0.00001 -0.97755 D22 -0.97862 0.00000 0.00006 -0.00009 -0.00003 -0.97865 D23 -3.11579 0.00000 0.00001 -0.00002 -0.00001 -3.11580 D24 1.14790 0.00001 0.00011 -0.00017 -0.00006 1.14784 D25 1.16187 0.00000 0.00014 -0.00006 0.00008 1.16195 D26 -0.97529 0.00000 0.00009 0.00002 0.00010 -0.97519 D27 -2.99479 0.00001 0.00019 -0.00014 0.00005 -2.99474 D28 -1.00461 -0.00002 -0.00019 -0.00021 -0.00040 -1.00500 D29 2.12449 -0.00001 0.00020 -0.00003 0.00017 2.12466 D30 1.02640 -0.00001 -0.00020 -0.00018 -0.00038 1.02603 D31 -2.12769 0.00000 0.00019 0.00000 0.00019 -2.12750 D32 3.14158 0.00000 -0.00012 -0.00011 -0.00023 3.14135 D33 -0.01251 0.00001 0.00027 0.00007 0.00033 -0.01218 D34 1.04720 0.00000 -0.00004 0.00004 0.00000 1.04720 D35 -1.07237 0.00001 0.00005 -0.00002 0.00004 -1.07233 D36 -3.12118 0.00000 0.00000 -0.00001 -0.00001 -3.12119 D37 -3.11621 0.00000 -0.00005 -0.00001 -0.00006 -3.11627 D38 1.04741 0.00000 0.00004 -0.00007 -0.00003 1.04738 D39 -1.00140 -0.00001 -0.00001 -0.00007 -0.00008 -1.00147 D40 -0.96064 -0.00001 -0.00006 0.00012 0.00005 -0.96059 D41 -3.08021 0.00000 0.00003 0.00006 0.00009 -3.08012 D42 1.15417 -0.00001 -0.00002 0.00006 0.00004 1.15421 D43 -1.04206 0.00001 0.00004 0.00005 0.00009 -1.04196 D44 3.10405 0.00001 0.00005 0.00004 0.00009 3.10414 D45 0.97744 0.00000 -0.00001 0.00017 0.00016 0.97760 D46 3.11579 0.00000 0.00005 -0.00006 -0.00001 3.11578 D47 0.97871 -0.00001 0.00006 -0.00007 -0.00001 0.97870 D48 -1.14790 -0.00001 0.00000 0.00006 0.00006 -1.14784 D49 0.97510 0.00001 0.00009 0.00004 0.00013 0.97522 D50 -1.16198 0.00001 0.00010 0.00003 0.00012 -1.16186 D51 2.99459 0.00000 0.00003 0.00015 0.00019 2.99478 D52 -2.12465 -0.00001 0.00004 -0.00024 -0.00021 -2.12485 D53 1.00524 -0.00001 -0.00016 -0.00026 -0.00042 1.00482 D54 2.12747 -0.00001 0.00000 -0.00017 -0.00017 2.12730 D55 -1.02583 -0.00002 -0.00020 -0.00019 -0.00039 -1.02622 D56 0.01198 0.00001 0.00003 -0.00001 0.00002 0.01200 D57 -3.14132 0.00000 -0.00017 -0.00003 -0.00019 -3.14151 D58 0.00002 0.00000 -0.00006 0.00004 -0.00002 0.00001 D59 2.12053 0.00000 -0.00005 0.00004 -0.00001 2.12051 D60 -2.11781 -0.00002 0.00001 -0.00017 -0.00016 -2.11798 D61 -2.12070 0.00001 -0.00021 0.00029 0.00008 -2.12062 D62 -0.00020 0.00001 -0.00020 0.00029 0.00008 -0.00011 D63 2.04465 -0.00001 -0.00014 0.00008 -0.00007 2.04458 D64 2.11782 0.00002 -0.00018 0.00036 0.00019 2.11801 D65 -2.04486 0.00002 -0.00017 0.00036 0.00019 -2.04468 D66 -0.00002 0.00000 -0.00011 0.00015 0.00004 0.00002 D67 2.08879 -0.00001 -0.00009 0.00026 0.00017 2.08896 D68 -1.07289 0.00000 -0.00009 0.00068 0.00059 -1.07230 D69 -2.06001 0.00000 0.00005 0.00009 0.00014 -2.05987 D70 1.06150 0.00001 0.00005 0.00051 0.00056 1.06206 D71 0.01327 0.00000 0.00001 0.00011 0.00012 0.01339 D72 3.13478 0.00001 0.00001 0.00053 0.00054 3.13532 D73 -2.08870 -0.00001 0.00023 -0.00049 -0.00026 -2.08896 D74 1.07261 -0.00001 0.00019 -0.00062 -0.00043 1.07218 D75 -0.01324 0.00000 0.00018 -0.00037 -0.00018 -0.01342 D76 -3.13512 0.00000 0.00014 -0.00050 -0.00035 -3.13547 D77 2.06017 -0.00001 0.00019 -0.00044 -0.00025 2.05992 D78 -1.06171 -0.00001 0.00015 -0.00057 -0.00042 -1.06213 D79 -0.00034 0.00001 0.00025 0.00022 0.00047 0.00013 D80 -3.12849 -0.00001 -0.00017 0.00004 -0.00013 -3.12863 D81 3.12866 0.00000 0.00004 0.00020 0.00024 3.12890 D82 0.00051 -0.00002 -0.00038 0.00002 -0.00036 0.00014 D83 -0.02232 0.00000 0.00011 -0.00035 -0.00024 -0.02256 D84 3.13552 -0.00001 0.00011 -0.00069 -0.00059 3.13493 D85 0.02231 0.00000 -0.00018 0.00045 0.00027 0.02258 D86 -3.13522 0.00000 -0.00015 0.00056 0.00040 -3.13482 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000660 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-1.161806D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5255 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1206 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1192 -DE/DX = 0.0 ! ! R5 R(2,9) 1.536 -DE/DX = 0.0001 ! ! R6 R(2,14) 1.1181 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5043 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.535 -DE/DX = 0.0001 ! ! R9 R(3,11) 1.5362 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1181 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5043 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1207 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1191 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1209 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5493 -DE/DX = 0.0 ! ! R16 R(9,19) 1.511 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1209 -DE/DX = 0.0 ! ! R18 R(11,20) 1.5109 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0931 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3441 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3985 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2199 -DE/DX = -0.0001 ! ! R24 R(20,21) 1.3986 -DE/DX = -0.0001 ! ! R25 R(20,23) 1.2199 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 110.0679 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.3105 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.058 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.4129 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.3366 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.6044 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.6558 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.8929 -DE/DX = 0.0 ! ! A9 A(1,2,17) 107.477 -DE/DX = 0.0 ! ! A10 A(9,2,14) 110.3472 -DE/DX = 0.0 ! ! A11 A(9,2,17) 106.6421 -DE/DX = 0.0 ! ! A12 A(14,2,17) 112.6412 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.6599 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.8797 -DE/DX = 0.0 ! ! A15 A(4,3,15) 107.4693 -DE/DX = 0.0 ! ! A16 A(11,3,13) 110.3584 -DE/DX = 0.0 ! ! A17 A(11,3,15) 106.6466 -DE/DX = 0.0 ! ! A18 A(13,3,15) 112.6425 -DE/DX = 0.0 ! ! A19 A(1,4,3) 110.0666 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.4188 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.3388 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.3179 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.0467 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.6013 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.7052 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.5836 -DE/DX = 0.0 ! ! A27 A(2,9,19) 113.1742 -DE/DX = 0.0 ! ! A28 A(10,9,11) 111.2792 -DE/DX = 0.0 ! ! A29 A(10,9,19) 108.8991 -DE/DX = 0.0 ! ! A30 A(11,9,19) 104.1121 -DE/DX = 0.0 ! ! A31 A(3,11,9) 109.5784 -DE/DX = 0.0 ! ! A32 A(3,11,12) 109.6962 -DE/DX = 0.0 ! ! A33 A(3,11,20) 113.1778 -DE/DX = 0.0 ! ! A34 A(9,11,12) 111.2825 -DE/DX = 0.0 ! ! A35 A(9,11,20) 104.1131 -DE/DX = 0.0 ! ! A36 A(12,11,20) 108.9061 -DE/DX = 0.0 ! ! A37 A(3,15,16) 119.6649 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.2322 -DE/DX = 0.0 ! ! A39 A(16,15,17) 126.099 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.2305 -DE/DX = 0.0 ! ! A41 A(2,17,18) 119.6676 -DE/DX = 0.0 ! ! A42 A(15,17,18) 126.0975 -DE/DX = 0.0 ! ! A43 A(9,19,21) 111.0584 -DE/DX = 0.0 ! ! A44 A(9,19,22) 133.2186 -DE/DX = 0.0 ! ! A45 A(21,19,22) 115.7143 -DE/DX = -0.0001 ! ! A46 A(11,20,21) 111.0604 -DE/DX = 0.0 ! ! A47 A(11,20,23) 133.23 -DE/DX = 0.0 ! ! A48 A(21,20,23) 115.7013 -DE/DX = 0.0 ! ! A49 A(19,21,20) 109.6403 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -60.0081 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.5458 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 55.0291 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 61.4227 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -60.0233 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 176.4599 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 178.8167 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 57.3707 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -66.1461 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0052 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.7882 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.3882 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.7655 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0174 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.841 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.4122 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.8049 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0187 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -177.8506 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 59.6988 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) -56.0097 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) -56.0709 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -178.5215 -DE/DX = 0.0 ! ! D24 D(14,2,9,19) 65.7699 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 66.5704 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -55.8802 -DE/DX = 0.0 ! ! D27 D(17,2,9,19) -171.5887 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -57.5598 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 121.7241 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 58.8085 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -121.9076 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 179.9993 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -0.7168 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 59.9999 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -61.4422 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -178.8303 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -178.5457 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 60.0122 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -57.3759 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -55.0407 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -176.4828 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 66.1291 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -59.7055 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 177.8489 -DE/DX = 0.0 ! ! D45 D(4,3,11,20) 56.0031 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 178.5214 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) 56.0759 -DE/DX = 0.0 ! ! D48 D(13,3,11,20) -65.77 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 55.8689 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -66.5767 -DE/DX = 0.0 ! ! D51 D(15,3,11,20) 171.5775 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -121.7333 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 57.5958 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 121.8951 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -58.7758 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 0.6865 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -179.9844 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0013 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 121.4972 -DE/DX = 0.0 ! ! D60 D(2,9,11,20) -121.3418 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) -121.5071 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) -0.0113 -DE/DX = 0.0 ! ! D63 D(10,9,11,20) 117.1498 -DE/DX = 0.0 ! ! D64 D(19,9,11,3) 121.3422 -DE/DX = 0.0 ! ! D65 D(19,9,11,12) -117.1619 -DE/DX = 0.0 ! ! D66 D(19,9,11,20) -0.0009 -DE/DX = 0.0 ! ! D67 D(2,9,19,21) 119.6788 -DE/DX = 0.0 ! ! D68 D(2,9,19,22) -61.4721 -DE/DX = 0.0 ! ! D69 D(10,9,19,21) -118.0297 -DE/DX = 0.0 ! ! D70 D(10,9,19,22) 60.8194 -DE/DX = 0.0 ! ! D71 D(11,9,19,21) 0.7603 -DE/DX = 0.0 ! ! D72 D(11,9,19,22) 179.6094 -DE/DX = 0.0 ! ! D73 D(3,11,20,21) -119.6735 -DE/DX = 0.0 ! ! D74 D(3,11,20,23) 61.456 -DE/DX = 0.0 ! ! D75 D(9,11,20,21) -0.7587 -DE/DX = 0.0 ! ! D76 D(9,11,20,23) -179.6292 -DE/DX = 0.0 ! ! D77 D(12,11,20,21) 118.039 -DE/DX = 0.0 ! ! D78 D(12,11,20,23) -60.8315 -DE/DX = 0.0 ! ! D79 D(3,15,17,2) -0.0194 -DE/DX = 0.0 ! ! D80 D(3,15,17,18) -179.2494 -DE/DX = 0.0 ! ! D81 D(16,15,17,2) 179.2591 -DE/DX = 0.0 ! ! D82 D(16,15,17,18) 0.0291 -DE/DX = 0.0 ! ! D83 D(9,19,21,20) -1.2788 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) 179.6521 -DE/DX = 0.0 ! ! D85 D(11,20,21,19) 1.2783 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) -179.6351 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219826 0.172213 -1.075238 2 6 0 1.723866 0.384720 -1.297634 3 6 0 0.526565 2.661152 -1.110218 4 6 0 -0.488306 1.518800 -0.964312 5 1 0 -0.200597 -0.421438 -1.927681 6 1 0 0.069362 -0.424528 -0.140476 7 1 0 -1.271862 1.615179 -1.759686 8 1 0 -0.999582 1.608908 0.027095 9 6 0 1.920973 1.178553 -2.597748 10 1 0 3.015986 1.310085 -2.797948 11 6 0 1.201701 2.546163 -2.485271 12 1 0 1.919005 3.395921 -2.626199 13 1 0 0.025589 3.655161 -1.004762 14 1 0 2.260755 -0.594387 -1.354756 15 6 0 1.602880 2.443088 -0.082083 16 1 0 1.804653 3.217500 0.662528 17 6 0 2.227050 1.256725 -0.179932 18 1 0 3.026674 0.894070 0.471203 19 6 0 1.279326 0.522456 -3.798139 20 6 0 0.218066 2.540508 -3.632089 21 8 0 0.313911 1.356696 -4.370577 22 8 0 1.449236 -0.549886 -4.354390 23 8 0 -0.601925 3.349586 -4.033564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535173 0.000000 3 C 2.508013 2.578913 0.000000 4 C 1.525467 2.508176 1.534999 0.000000 5 H 1.120641 2.179543 3.270989 2.185263 0.000000 6 H 1.119160 2.175151 3.266627 2.183168 1.807481 7 H 2.185350 3.271377 2.179497 1.120655 2.307301 8 H 2.183159 3.266606 2.174816 1.119112 2.929476 9 C 2.494926 1.536007 2.520955 2.930615 2.740441 10 H 3.475773 2.185593 3.297125 3.960536 3.755256 11 C 2.930513 2.520907 1.536164 2.494978 3.329264 12 H 3.960427 3.297043 2.185628 3.475715 4.421862 13 H 3.489072 3.696715 1.118103 2.197673 4.185881 14 H 2.197998 1.118107 3.696721 3.489318 2.533063 15 C 2.838321 2.393549 1.504350 2.450653 3.855421 16 H 3.847763 3.445781 2.255141 3.284792 4.896129 17 C 2.450854 1.504276 2.393636 2.838502 3.429916 18 H 3.284958 2.255112 3.445869 3.847866 4.230895 19 C 2.942687 2.543445 3.516474 3.485369 2.565097 20 C 3.485156 3.516324 2.543533 2.942768 3.442878 21 O 3.503015 3.517909 3.518063 3.503208 3.064999 22 O 3.575712 3.208218 4.656902 4.418841 2.937238 23 O 4.418447 4.656721 3.208330 3.575611 4.337791 6 7 8 9 10 6 H 0.000000 7 H 2.929356 0.000000 8 H 2.303385 1.807419 0.000000 9 C 3.469368 3.329742 3.950271 0.000000 10 H 4.330547 4.422297 4.918836 1.120909 0.000000 11 C 3.950349 2.740751 3.469305 1.549309 2.217495 12 H 4.918925 3.755465 4.330304 2.217551 2.362960 13 H 4.170464 2.532749 2.510549 3.501952 4.202068 14 H 2.511081 4.186351 4.170589 2.191758 2.506032 15 C 3.252431 3.429858 2.735066 2.833514 3.264428 16 H 4.113443 4.230780 3.294705 3.847107 4.132851 17 C 2.735651 3.855710 3.252391 2.438365 2.734826 18 H 3.295230 4.896353 4.113266 3.274441 3.295532 19 C 3.967278 3.443530 4.583254 1.510998 2.153307 20 C 4.583112 2.565543 3.967389 2.413436 3.168295 21 O 4.596337 3.065655 4.596563 2.399438 3.126747 22 O 4.435858 4.338706 5.463928 2.509149 2.887336 23 O 5.463579 2.937262 4.435882 3.624909 4.333081 11 12 13 14 15 11 C 0.000000 12 H 1.120926 0.000000 13 H 2.192037 2.506249 0.000000 14 H 3.501816 4.201895 4.814263 0.000000 15 C 2.438623 2.735023 2.192786 3.358385 0.000000 16 H 3.274582 3.295548 2.477191 4.336813 1.093102 17 C 2.833474 3.264241 3.358463 2.192707 1.344105 18 H 3.847164 4.132806 4.336889 2.477147 2.175493 19 C 2.413511 3.168507 4.380486 2.860186 4.195544 20 C 1.510881 2.153309 2.860480 4.380228 3.811791 21 O 2.399454 3.126919 4.085925 4.085597 4.607914 22 O 3.624969 4.333212 5.561403 3.107788 5.218631 23 O 2.509137 2.887544 3.108181 5.561104 4.614880 16 17 18 19 20 16 H 0.000000 17 C 2.175499 0.000000 18 H 2.632160 1.093112 0.000000 19 C 5.238013 3.811660 4.628023 0.000000 20 C 4.628101 4.195415 5.237943 2.286128 0.000000 21 O 5.569295 4.607776 5.569195 1.398452 1.398557 22 O 6.284026 4.614644 5.278225 1.219919 3.404120 23 O 5.278480 5.218587 6.284045 3.403997 1.219908 21 22 23 21 O 0.000000 22 O 2.219072 0.000000 23 O 2.218997 4.417700 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027406 -0.762545 1.405785 2 6 0 1.122725 -1.289514 -0.032955 3 6 0 1.123015 1.289399 -0.033142 4 6 0 1.027661 0.762922 1.405590 5 1 0 0.091353 -1.153188 1.882271 6 1 0 1.895271 -1.151562 1.995696 7 1 0 0.091908 1.154114 1.882249 8 1 0 1.895799 1.151823 1.995084 9 6 0 -0.087806 -0.774704 -0.825988 10 1 0 -0.056497 -1.181605 -1.869965 11 6 0 -0.087740 0.774605 -0.826149 12 1 0 -0.056193 1.181354 -1.870196 13 1 0 1.150714 2.407067 -0.047480 14 1 0 1.150062 -2.407196 -0.047237 15 6 0 2.343049 0.671751 -0.660115 16 1 0 3.133803 1.315651 -1.053783 17 6 0 2.342765 -0.672354 -0.660221 18 1 0 3.133468 -1.316509 -1.053599 19 6 0 -1.411214 -1.142994 -0.196650 20 6 0 -1.411019 1.143133 -0.196958 21 8 0 -2.146042 0.000112 0.133505 22 8 0 -1.949772 -2.208790 0.052823 23 8 0 -1.949529 2.208910 0.052645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961424 0.9032942 0.6744256 ********************************************************************** 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 -- -1.59343 -1.48290 -1.45384 -1.37368 -1.21542 Alpha occ. eigenvalues -- -1.21103 -1.17971 -0.97502 -0.90159 -0.87239 Alpha occ. eigenvalues -- -0.84118 -0.79484 -0.69155 -0.68123 -0.66652 Alpha occ. eigenvalues -- -0.66011 -0.63042 -0.59973 -0.58575 -0.56733 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53139 -0.51674 -0.51228 Alpha occ. eigenvalues -- -0.50697 -0.48909 -0.46004 -0.44736 -0.44300 Alpha occ. eigenvalues -- -0.43113 -0.42944 -0.41801 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01996 0.03489 0.05508 0.07888 Alpha virt. eigenvalues -- 0.08988 0.09105 0.10258 0.11277 0.12026 Alpha virt. eigenvalues -- 0.12498 0.12503 0.12753 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14482 0.14960 0.15743 0.16064 Alpha virt. eigenvalues -- 0.16073 0.16578 0.16663 0.17933 0.18794 Alpha virt. eigenvalues -- 0.19313 0.21988 0.22408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164474 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.066988 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164511 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.902774 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901338 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.902757 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901352 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136891 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857635 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.136893 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857621 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.877491 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877481 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.163552 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854448 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.163549 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854444 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.694774 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.694743 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249363 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254984 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254936 Mulliken charges: 1 1 C -0.164474 2 C -0.067000 3 C -0.066988 4 C -0.164511 5 H 0.097226 6 H 0.098662 7 H 0.097243 8 H 0.098648 9 C -0.136891 10 H 0.142365 11 C -0.136893 12 H 0.142379 13 H 0.122509 14 H 0.122519 15 C -0.163552 16 H 0.145552 17 C -0.163549 18 H 0.145556 19 C 0.305226 20 C 0.305257 21 O -0.249363 22 O -0.254984 23 O -0.254936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031414 2 C 0.055519 3 C 0.055520 4 C 0.031380 9 C 0.005474 11 C 0.005486 15 C -0.018001 17 C -0.017994 19 C 0.305226 20 C 0.305257 21 O -0.249363 22 O -0.254984 23 O -0.254936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9900 Y= 0.0006 Z= -1.6540 Tot= 5.2570 N-N= 4.753799689559D+02 E-N=-8.523701078007D+02 KE=-4.740258120445D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RAM1|ZDO|C10H10O3|DSB113|09-Mar-20 16|0||# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.2198258609,0.1722133048,-1.0752376151|C,1.7238661863 ,0.3847203547,-1.2976344719|C,0.5265654177,2.6611518698,-1.110218304|C ,-0.4883061521,1.5187995054,-0.9643124116|H,-0.2005969677,-0.421437644 8,-1.9276809209|H,0.0693621935,-0.4245277304,-0.1404759406|H,-1.271862 0652,1.6151792711,-1.7596859348|H,-0.9995817717,1.6089076577,0.0270950 858|C,1.9209725414,1.1785534951,-2.5977478201|H,3.0159863073,1.3100851 021,-2.7979482184|C,1.2017008744,2.5461626446,-2.4852712341|H,1.919004 5049,3.3959210326,-2.6261988486|H,0.0255886633,3.6551613447,-1.0047621 141|H,2.2607545212,-0.5943874794,-1.3547555956|C,1.6028803994,2.443087 6026,-0.0820828079|H,1.8046534244,3.217499804,0.6625281718|C,2.2270502 348,1.2567253286,-0.1799323716|H,3.0266735924,0.8940695457,0.471202595 9|C,1.2793263318,0.5224559945,-3.7981393207|C,0.218065621,2.5405079202 ,-3.6320892699|O,0.3139110634,1.3566956608,-4.3705769678|O,1.449236048 3,-0.5498862728,-4.3543899915|O,-0.6019250797,3.3495862784,-4.03356428 42||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1599093|RMSD=4.242e-009|R MSF=3.474e-005|Dipole=0.9616919,0.3585279,1.7956378|PG=C01 [X(C10H10O3 )]||@ NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 09 23:34:29 2016.