Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7184. 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-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Ele ctrocyclic\Freeze Conrotation.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=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=3900000,71=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=3900000,71=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 0.73469 2.08728 -0.79622 H 1.46542 2.49304 -1.45474 C -0.60423 2.0358 -0.72367 H -1.33387 2.0037 -1.49853 C -0.93034 1.22188 0.59408 H -0.9104 1.76956 1.56252 C 1.26478 1.30507 0.47359 H 2.14981 1.71734 1.00844 C -1.5698 -0.13891 0.55571 C 1.35496 -0.19896 0.51328 O -1.24652 -1.15103 1.12752 O 2.09022 -0.85968 1.20549 O -2.70776 -0.06742 -0.21675 O 0.51022 -0.76259 -0.41292 C -3.48083 -1.29134 -0.34982 H -4.41127 -0.93737 -0.8058 H -2.939 -1.97979 -1.00551 H -3.65005 -1.74286 0.63349 C 0.44042 -2.21585 -0.42232 H -0.10551 -2.42237 -1.34801 H 1.44786 -2.64468 -0.43184 H -0.11375 -2.54187 0.46465 The following ModRedundant input section has been read: B 5 7 F B 1 7 F B 3 5 F B 1 3 F A 3 5 7 F A 1 7 5 F A 1 3 5 F A 3 1 7 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0641 estimate D2E/DX2 ! ! R2 R(1,3) 1.3419 Frozen ! ! R3 R(1,7) 1.5828 Frozen ! ! R4 R(3,4) 1.0648 estimate D2E/DX2 ! ! R5 R(3,5) 1.5828 Frozen ! ! R6 R(5,6) 1.1127 estimate D2E/DX2 ! ! R7 R(5,7) 2.2 Frozen ! ! R8 R(5,9) 1.504 estimate D2E/DX2 ! ! R9 R(7,8) 1.1132 estimate D2E/DX2 ! ! R10 R(7,10) 1.5073 estimate D2E/DX2 ! ! R11 R(9,11) 1.2066 estimate D2E/DX2 ! ! R12 R(9,13) 1.3772 estimate D2E/DX2 ! ! R13 R(10,12) 1.2068 estimate D2E/DX2 ! ! R14 R(10,14) 1.3745 estimate D2E/DX2 ! ! R15 R(13,15) 1.4537 estimate D2E/DX2 ! ! R16 R(14,19) 1.455 estimate D2E/DX2 ! ! R17 R(15,16) 1.095 estimate D2E/DX2 ! ! R18 R(15,17) 1.0943 estimate D2E/DX2 ! ! R19 R(15,18) 1.0952 estimate D2E/DX2 ! ! R20 R(19,20) 1.0943 estimate D2E/DX2 ! ! R21 R(19,21) 1.0949 estimate D2E/DX2 ! ! R22 R(19,22) 1.0955 estimate D2E/DX2 ! ! A1 A(2,1,3) 137.1642 estimate D2E/DX2 ! ! A2 A(2,1,7) 117.0614 estimate D2E/DX2 ! ! A3 A(3,1,7) 105.7737 Frozen ! ! A4 A(1,3,4) 130.2059 estimate D2E/DX2 ! ! A5 A(1,3,5) 105.6834 Frozen ! ! A6 A(4,3,5) 116.6895 estimate D2E/DX2 ! ! A7 A(3,5,6) 117.8904 estimate D2E/DX2 ! ! A8 A(3,5,7) 74.2987 Frozen ! ! A9 A(3,5,9) 122.1141 estimate D2E/DX2 ! ! A10 A(6,5,7) 90.6402 estimate D2E/DX2 ! ! A11 A(6,5,9) 118.3677 estimate D2E/DX2 ! ! A12 A(7,5,9) 117.1957 estimate D2E/DX2 ! ! A13 A(1,7,5) 74.2442 Frozen ! ! A14 A(1,7,8) 117.9486 estimate D2E/DX2 ! ! A15 A(1,7,10) 122.2966 estimate D2E/DX2 ! ! A16 A(5,7,8) 141.3457 estimate D2E/DX2 ! ! A17 A(5,7,10) 91.1762 estimate D2E/DX2 ! ! A18 A(8,7,10) 108.0179 estimate D2E/DX2 ! ! A19 A(5,9,11) 129.2668 estimate D2E/DX2 ! ! A20 A(5,9,13) 108.5808 estimate D2E/DX2 ! ! A21 A(11,9,13) 122.0545 estimate D2E/DX2 ! ! A22 A(7,10,12) 126.7196 estimate D2E/DX2 ! ! A23 A(7,10,14) 110.7736 estimate D2E/DX2 ! ! A24 A(12,10,14) 122.444 estimate D2E/DX2 ! ! A25 A(9,13,15) 116.5539 estimate D2E/DX2 ! ! A26 A(10,14,19) 116.3229 estimate D2E/DX2 ! ! A27 A(13,15,16) 102.5819 estimate D2E/DX2 ! ! A28 A(13,15,17) 108.7365 estimate D2E/DX2 ! ! A29 A(13,15,18) 110.3089 estimate D2E/DX2 ! ! A30 A(16,15,17) 112.0002 estimate D2E/DX2 ! ! A31 A(16,15,18) 112.0789 estimate D2E/DX2 ! ! A32 A(17,15,18) 110.8004 estimate D2E/DX2 ! ! A33 A(14,19,20) 102.5848 estimate D2E/DX2 ! ! A34 A(14,19,21) 110.3099 estimate D2E/DX2 ! ! A35 A(14,19,22) 108.4388 estimate D2E/DX2 ! ! A36 A(20,19,21) 112.1931 estimate D2E/DX2 ! ! A37 A(20,19,22) 112.1086 estimate D2E/DX2 ! ! A38 A(21,19,22) 110.8497 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 31.727 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.7404 estimate D2E/DX2 ! ! D3 D(7,1,3,4) -147.9441 estimate D2E/DX2 ! ! D4 D(7,1,3,5) 0.0693 estimate D2E/DX2 ! ! D5 D(2,1,7,5) -179.7988 estimate D2E/DX2 ! ! D6 D(2,1,7,8) 39.95 estimate D2E/DX2 ! ! D7 D(2,1,7,10) -98.6058 estimate D2E/DX2 ! ! D8 D(3,1,7,5) -0.0499 estimate D2E/DX2 ! ! D9 D(3,1,7,8) -140.3011 estimate D2E/DX2 ! ! D10 D(3,1,7,10) 81.1431 estimate D2E/DX2 ! ! D11 D(1,3,5,6) 82.154 estimate D2E/DX2 ! ! D12 D(1,3,5,7) -0.0499 estimate D2E/DX2 ! ! D13 D(1,3,5,9) -112.636 estimate D2E/DX2 ! ! D14 D(4,3,5,6) -124.77 estimate D2E/DX2 ! ! D15 D(4,3,5,7) 153.0261 estimate D2E/DX2 ! ! D16 D(4,3,5,9) 40.44 estimate D2E/DX2 ! ! D17 D(3,5,7,1) 0.0423 estimate D2E/DX2 ! ! D18 D(3,5,7,8) 115.3127 estimate D2E/DX2 ! ! D19 D(3,5,7,10) -123.2895 estimate D2E/DX2 ! ! D20 D(6,5,7,1) -118.8264 estimate D2E/DX2 ! ! D21 D(6,5,7,8) -3.5559 estimate D2E/DX2 ! ! D22 D(6,5,7,10) 117.8419 estimate D2E/DX2 ! ! D23 D(9,5,7,1) 118.493 estimate D2E/DX2 ! ! D24 D(9,5,7,8) -126.2366 estimate D2E/DX2 ! ! D25 D(9,5,7,10) -4.8388 estimate D2E/DX2 ! ! D26 D(3,5,9,11) 131.4653 estimate D2E/DX2 ! ! D27 D(3,5,9,13) -52.1336 estimate D2E/DX2 ! ! D28 D(6,5,9,11) -63.3922 estimate D2E/DX2 ! ! D29 D(6,5,9,13) 113.0088 estimate D2E/DX2 ! ! D30 D(7,5,9,11) 43.5696 estimate D2E/DX2 ! ! D31 D(7,5,9,13) -140.0294 estimate D2E/DX2 ! ! D32 D(1,7,10,12) 155.2532 estimate D2E/DX2 ! ! D33 D(1,7,10,14) -21.9014 estimate D2E/DX2 ! ! D34 D(5,7,10,12) -132.7052 estimate D2E/DX2 ! ! D35 D(5,7,10,14) 50.1403 estimate D2E/DX2 ! ! D36 D(8,7,10,12) 13.1939 estimate D2E/DX2 ! ! D37 D(8,7,10,14) -163.9607 estimate D2E/DX2 ! ! D38 D(5,9,13,15) -178.8449 estimate D2E/DX2 ! ! D39 D(11,9,13,15) -2.1321 estimate D2E/DX2 ! ! D40 D(7,10,14,19) -176.3902 estimate D2E/DX2 ! ! D41 D(12,10,14,19) 6.3124 estimate D2E/DX2 ! ! D42 D(9,13,15,16) 168.3634 estimate D2E/DX2 ! ! D43 D(9,13,15,17) -72.8852 estimate D2E/DX2 ! ! D44 D(9,13,15,18) 48.8082 estimate D2E/DX2 ! ! D45 D(10,14,19,20) -168.5581 estimate D2E/DX2 ! ! D46 D(10,14,19,21) -48.8679 estimate D2E/DX2 ! ! D47 D(10,14,19,22) 72.6958 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 117 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734686 2.087278 -0.796217 2 1 0 1.465419 2.493035 -1.454742 3 6 0 -0.604229 2.035802 -0.723668 4 1 0 -1.333868 2.003700 -1.498529 5 6 0 -0.930344 1.221884 0.594084 6 1 0 -0.910400 1.769558 1.562519 7 6 0 1.264777 1.305071 0.473587 8 1 0 2.149814 1.717338 1.008443 9 6 0 -1.569803 -0.138908 0.555714 10 6 0 1.354961 -0.198957 0.513282 11 8 0 -1.246521 -1.151032 1.127524 12 8 0 2.090221 -0.859677 1.205490 13 8 0 -2.707757 -0.067420 -0.216749 14 8 0 0.510216 -0.762587 -0.412924 15 6 0 -3.480832 -1.291340 -0.349824 16 1 0 -4.411272 -0.937365 -0.805796 17 1 0 -2.939004 -1.979792 -1.005514 18 1 0 -3.650047 -1.742863 0.633494 19 6 0 0.440416 -2.215852 -0.422317 20 1 0 -0.105512 -2.422369 -1.348012 21 1 0 1.447855 -2.644677 -0.431838 22 1 0 -0.113747 -2.541871 0.464654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064079 0.000000 3 C 1.341867 2.242091 0.000000 4 H 2.186125 2.842072 1.064807 0.000000 5 C 2.335417 3.398999 1.582809 2.270044 0.000000 6 H 2.893249 3.907915 2.321912 3.099058 1.112749 7 C 1.582797 2.273756 2.336787 3.336208 2.200000 8 H 2.322981 2.671588 3.269003 4.301506 3.147149 9 C 3.477685 4.492397 2.701576 2.977642 1.504039 10 C 2.706732 3.336486 3.219102 4.016078 2.692200 11 O 4.255891 5.225126 3.741037 4.105620 2.452602 12 O 3.811673 4.325262 4.400626 5.218719 3.718942 13 O 4.102307 5.050144 3.017506 2.796439 2.340716 14 O 2.884273 3.549208 3.028123 3.497360 2.650925 15 C 5.420786 6.325167 4.414122 4.097104 3.703005 16 H 5.969040 6.835515 4.831153 4.312790 4.328842 17 H 5.484602 6.293404 4.653558 4.322931 4.104163 18 H 5.994992 6.962151 5.039564 4.893561 4.023438 19 C 4.329356 4.928504 4.388469 4.702227 3.837979 20 H 4.620317 5.161435 4.529218 4.595824 4.211017 21 H 4.799248 5.238581 5.118896 5.521161 4.653885 22 H 4.872234 5.614992 4.754763 5.099510 3.853497 6 7 8 9 10 6 H 0.000000 7 C 2.476473 0.000000 8 H 3.110408 1.113250 0.000000 9 C 2.256260 3.182242 4.181646 0.000000 10 C 3.179278 1.507252 2.132876 2.925688 0.000000 11 O 2.971875 3.573051 4.447114 1.206595 2.837508 12 O 4.005506 2.429645 2.585225 3.786488 1.206777 13 O 3.125824 4.259264 5.318125 1.377226 4.129883 14 O 3.511735 2.372862 3.295238 2.377754 1.374457 15 C 4.430945 5.471761 6.526960 2.408347 5.032212 16 H 5.019208 6.235614 7.306624 3.250414 5.961095 17 H 4.976711 5.536230 6.604609 2.775067 4.890425 18 H 4.550368 5.785410 6.764020 2.627953 5.239103 19 C 4.652717 3.725468 4.520962 3.051430 2.404081 20 H 5.166361 4.369179 5.270346 3.313988 3.246685 21 H 5.387420 4.056331 4.646970 4.044799 2.623629 22 H 4.519777 4.086487 4.853893 2.811160 2.765632 11 12 13 14 15 11 O 0.000000 12 O 3.350345 0.000000 13 O 2.261967 5.066659 0.000000 14 O 2.368542 2.263870 3.298044 0.000000 15 C 2.682236 5.800170 1.453731 4.026416 0.000000 16 H 3.714704 6.805932 2.001435 4.940236 1.094955 17 H 2.846259 5.606808 2.081536 3.705384 1.094291 18 H 2.524136 5.835912 2.101888 4.400422 1.095181 19 C 2.526184 2.685297 3.816938 1.454970 4.029413 20 H 3.007736 3.712630 3.687441 2.002096 3.697079 21 H 3.452861 2.505933 4.894653 2.102805 5.111772 22 H 1.912330 2.869859 3.649124 2.079742 3.682997 16 17 18 19 20 16 H 0.000000 17 H 1.814969 0.000000 18 H 1.816548 1.802239 0.000000 19 C 5.031944 3.437489 4.250923 0.000000 20 H 4.586807 2.888227 4.117259 1.094348 0.000000 21 H 6.114256 4.473892 5.285528 1.094949 1.817070 22 H 4.759958 3.234100 3.629371 1.095493 1.816620 21 22 21 H 0.000000 22 H 1.803572 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641645 1.940069 0.699541 2 1 0 -2.401028 2.247411 1.378616 3 6 0 -0.355662 2.239395 0.460253 4 1 0 0.413946 2.548339 1.128139 5 6 0 0.080755 1.315928 -0.748892 6 1 0 -0.176703 1.650248 -1.778531 7 6 0 -2.027109 0.824334 -0.354879 8 1 0 -3.034682 0.876892 -0.825368 9 6 0 1.086467 0.209315 -0.587388 10 6 0 -1.682548 -0.628909 -0.151975 11 8 0 1.022578 -0.939664 -0.950207 12 8 0 -2.250787 -1.579040 -0.632253 13 8 0 2.215475 0.725918 0.008610 14 8 0 -0.637236 -0.763494 0.730261 15 6 0 3.317023 -0.197862 0.224376 16 1 0 4.140306 0.471590 0.494493 17 1 0 3.053254 -0.874314 1.043101 18 1 0 3.527011 -0.759676 -0.691971 19 6 0 -0.150638 -2.116563 0.952444 20 1 0 0.506577 -1.994335 1.818889 21 1 0 -0.987112 -2.792003 1.159825 22 1 0 0.398341 -2.438165 0.060649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3474543 0.8743766 0.6298191 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.9185437605 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.977527432830E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9975 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19187 -1.17434 -1.13042 -1.11531 -1.06187 Alpha occ. eigenvalues -- -0.97895 -0.95654 -0.88828 -0.87134 -0.78299 Alpha occ. eigenvalues -- -0.75334 -0.71421 -0.65943 -0.64830 -0.62998 Alpha occ. eigenvalues -- -0.61688 -0.59883 -0.59449 -0.58562 -0.54941 Alpha occ. eigenvalues -- -0.53332 -0.52548 -0.51314 -0.50289 -0.49316 Alpha occ. eigenvalues -- -0.47764 -0.46311 -0.42515 -0.42283 -0.41154 Alpha occ. eigenvalues -- -0.40420 -0.38900 -0.35889 Alpha virt. eigenvalues -- -0.05770 0.00771 0.02039 0.03868 0.04365 Alpha virt. eigenvalues -- 0.05441 0.08858 0.10526 0.11589 0.12241 Alpha virt. eigenvalues -- 0.12416 0.13620 0.16140 0.17525 0.17791 Alpha virt. eigenvalues -- 0.18197 0.18346 0.18618 0.19561 0.19948 Alpha virt. eigenvalues -- 0.20218 0.20581 0.20666 0.20901 0.22347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.089839 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.838745 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.117271 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.828826 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138934 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815350 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.273547 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.819230 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.375133 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.383804 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.504683 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.500636 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.427575 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.461582 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.176261 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841413 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.855376 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847628 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.174588 0.000000 0.000000 0.000000 20 H 0.000000 0.853580 0.000000 0.000000 21 H 0.000000 0.000000 0.851817 0.000000 22 H 0.000000 0.000000 0.000000 0.824181 Mulliken charges: 1 1 C -0.089839 2 H 0.161255 3 C -0.117271 4 H 0.171174 5 C -0.138934 6 H 0.184650 7 C -0.273547 8 H 0.180770 9 C 0.624867 10 C 0.616196 11 O -0.504683 12 O -0.500636 13 O -0.427575 14 O -0.461582 15 C -0.176261 16 H 0.158587 17 H 0.144624 18 H 0.152372 19 C -0.174588 20 H 0.146420 21 H 0.148183 22 H 0.175819 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071417 3 C 0.053902 5 C 0.045716 7 C -0.092777 9 C 0.624867 10 C 0.616196 11 O -0.504683 12 O -0.500636 13 O -0.427575 14 O -0.461582 15 C 0.279322 19 C 0.295834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2640 Y= 2.2987 Z= 1.8036 Tot= 3.6963 N-N= 4.379185437605D+02 E-N=-7.915326084655D+02 KE=-3.965453016349D+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 0.019189840 -0.035469128 0.063696439 2 1 -0.003044166 0.006420969 -0.003022794 3 6 -0.007004079 -0.064998951 0.042566707 4 1 -0.006929509 0.014618358 -0.001461206 5 6 0.061595043 0.042061534 -0.027395421 6 1 -0.006073796 -0.007157190 -0.014292562 7 6 -0.043760675 -0.002262351 -0.050902343 8 1 -0.022935560 0.004957588 0.002186919 9 6 0.000437898 0.026692749 -0.001104280 10 6 0.005437080 0.026411364 -0.008016094 11 8 -0.009507994 0.002325686 0.010670208 12 8 0.000444465 -0.000380880 0.002753707 13 8 -0.000178881 0.001064376 -0.001077252 14 8 0.005162887 -0.006244377 -0.008700135 15 6 0.000512288 -0.000224091 -0.000293384 16 1 -0.000109306 0.000108415 0.000018977 17 1 -0.000160826 0.000125769 0.000012344 18 1 -0.000115164 0.000110843 0.000060810 19 6 0.005280294 -0.004368650 -0.007538595 20 1 0.000528983 0.000084014 0.000408482 21 1 -0.000132630 0.000787930 -0.000014767 22 1 0.001363810 -0.004663978 0.001444241 ------------------------------------------------------------------- Cartesian Forces: Max 0.064998951 RMS 0.019757274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069403378 RMS 0.014612444 Search for a local minimum. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00670 0.00713 0.00965 0.00981 0.00992 Eigenvalues --- 0.01003 0.01301 0.01832 0.01993 0.02030 Eigenvalues --- 0.02164 0.02733 0.03287 0.04932 0.06602 Eigenvalues --- 0.07570 0.09234 0.10262 0.10282 0.10918 Eigenvalues --- 0.10923 0.12314 0.13134 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.24969 0.24981 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.31628 0.31957 0.32258 0.32311 Eigenvalues --- 0.34186 0.34221 0.34246 0.34247 0.34315 Eigenvalues --- 0.34321 0.37601 0.37760 0.37894 0.37989 Eigenvalues --- 0.49613 0.50130 1.01490 1.015781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.07202016D-02 EMin= 6.70019090D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.885 Iteration 1 RMS(Cart)= 0.41697224 RMS(Int)= 0.02680681 Iteration 2 RMS(Cart)= 0.13610604 RMS(Int)= 0.00324698 Iteration 3 RMS(Cart)= 0.00601242 RMS(Int)= 0.00226900 Iteration 4 RMS(Cart)= 0.00001226 RMS(Int)= 0.00226900 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00226900 Iteration 1 RMS(Cart)= 0.00054044 RMS(Int)= 0.00017957 Iteration 2 RMS(Cart)= 0.00016720 RMS(Int)= 0.00019931 Iteration 3 RMS(Cart)= 0.00006673 RMS(Int)= 0.00021766 Iteration 4 RMS(Cart)= 0.00002860 RMS(Int)= 0.00022702 Iteration 5 RMS(Cart)= 0.00001246 RMS(Int)= 0.00023134 Iteration 6 RMS(Cart)= 0.00000545 RMS(Int)= 0.00023327 Iteration 7 RMS(Cart)= 0.00000238 RMS(Int)= 0.00023412 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00023450 Iteration 9 RMS(Cart)= 0.00000046 RMS(Int)= 0.00023466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01082 0.00223 0.00000 0.00428 0.00428 2.01510 R2 2.53576 -0.01251 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.06882 0.00000 0.00000 0.00000 2.99105 R4 2.01219 0.00537 0.00000 0.01034 0.01034 2.02253 R5 2.99108 -0.06940 0.00000 0.00000 0.00000 2.99108 R6 2.10279 -0.01607 0.00000 -0.03520 -0.03520 2.06759 R7 4.15740 -0.02001 0.00000 0.00000 0.00000 4.15740 R8 2.84222 -0.02366 0.00000 -0.05229 -0.05229 2.78994 R9 2.10374 -0.01535 0.00000 -0.03366 -0.03366 2.07007 R10 2.84829 -0.01104 0.00000 -0.02459 -0.02459 2.82370 R11 2.28013 0.00056 0.00000 0.00045 0.00045 2.28058 R12 2.60258 0.00082 0.00000 0.00126 0.00126 2.60384 R13 2.28048 0.00206 0.00000 0.00166 0.00166 2.28214 R14 2.59735 0.00811 0.00000 0.01233 0.01233 2.60968 R15 2.74715 -0.00015 0.00000 -0.00029 -0.00029 2.74686 R16 2.74950 0.00785 0.00000 0.01520 0.01520 2.76470 R17 2.06916 0.00012 0.00000 0.00025 0.00025 2.06942 R18 2.06791 -0.00017 0.00000 -0.00035 -0.00035 2.06756 R19 2.06959 0.00003 0.00000 0.00006 0.00006 2.06965 R20 2.06802 -0.00063 0.00000 -0.00130 -0.00130 2.06671 R21 2.06915 -0.00043 0.00000 -0.00090 -0.00090 2.06825 R22 2.07018 0.00187 0.00000 0.00391 0.00391 2.07409 A1 2.39397 -0.00926 0.00000 -0.02276 -0.02492 2.36905 A2 2.04311 0.00321 0.00000 0.02324 0.02068 2.06379 A3 1.84610 0.00610 0.00000 0.00000 0.00000 1.84610 A4 2.27252 0.00311 0.00000 0.02268 0.02041 2.29293 A5 1.84452 0.00430 0.00000 0.00000 0.00000 1.84452 A6 2.03662 0.00393 0.00000 0.02680 0.02422 2.06083 A7 2.05758 0.00345 0.00000 -0.00415 -0.00492 2.05265 A8 1.29676 -0.00453 0.00000 0.00000 0.00000 1.29676 A9 2.13129 0.00232 0.00000 0.01898 0.01450 2.14579 A10 1.58197 0.00156 0.00000 -0.00851 -0.00784 1.57413 A11 2.06591 -0.00925 0.00000 -0.04154 -0.04257 2.02334 A12 2.04545 0.01816 0.00000 0.11408 0.11301 2.15847 A13 1.29581 -0.00589 0.00000 0.00000 0.00000 1.29581 A14 2.05859 0.00313 0.00000 0.00833 0.00353 2.06212 A15 2.13448 0.00359 0.00000 -0.03620 -0.04151 2.09297 A16 2.46695 -0.02208 0.00000 -0.12848 -0.13043 2.33652 A17 1.59132 0.03803 0.00000 0.18893 0.19694 1.78827 A18 1.88527 -0.01277 0.00000 -0.03164 -0.02727 1.85800 A19 2.25613 0.00392 0.00000 0.00975 0.00923 2.26536 A20 1.89509 -0.00407 0.00000 -0.01167 -0.01218 1.88292 A21 2.13025 -0.00018 0.00000 -0.00130 -0.00179 2.12846 A22 2.21167 -0.01372 0.00000 -0.03853 -0.04307 2.16860 A23 1.93336 0.02400 0.00000 0.06226 0.05765 1.99102 A24 2.13705 -0.01108 0.00000 -0.03165 -0.03640 2.10065 A25 2.03425 0.00048 0.00000 0.00129 0.00129 2.03554 A26 2.03022 -0.00161 0.00000 -0.00431 -0.00431 2.02590 A27 1.79039 -0.00017 0.00000 -0.00070 -0.00070 1.78969 A28 1.89781 0.00015 0.00000 0.00061 0.00061 1.89842 A29 1.92525 -0.00006 0.00000 -0.00021 -0.00021 1.92505 A30 1.95477 0.00000 0.00000 -0.00002 -0.00002 1.95475 A31 1.95615 -0.00008 0.00000 -0.00046 -0.00046 1.95569 A32 1.93383 0.00015 0.00000 0.00070 0.00070 1.93453 A33 1.79044 -0.00032 0.00000 -0.00105 -0.00112 1.78933 A34 1.92527 -0.00293 0.00000 -0.01156 -0.01156 1.91371 A35 1.89261 0.00721 0.00000 0.02708 0.02705 1.91967 A36 1.95814 -0.00050 0.00000 -0.00337 -0.00342 1.95472 A37 1.95666 -0.00032 0.00000 0.00082 0.00072 1.95739 A38 1.93469 -0.00267 0.00000 -0.01014 -0.01011 1.92458 D1 0.55374 -0.00140 0.00000 0.00895 0.00757 0.56131 D2 3.13706 0.02227 0.00000 0.11315 0.11204 -3.03408 D3 -2.58211 -0.01150 0.00000 -0.10420 -0.10374 -2.68585 D4 0.00121 0.01217 0.00000 0.00000 0.00073 0.00194 D5 -3.13808 -0.01640 0.00000 -0.08623 -0.08849 3.05661 D6 0.69726 0.01124 0.00000 0.05975 0.06004 0.75730 D7 -1.72100 0.02549 0.00000 0.16260 0.16166 -1.55933 D8 -0.00087 -0.00875 0.00000 0.00000 -0.00053 -0.00140 D9 -2.44872 0.01890 0.00000 0.14598 0.14801 -2.30070 D10 1.41621 0.03315 0.00000 0.24883 0.24963 1.66584 D11 1.43386 -0.01071 0.00000 -0.00862 -0.00806 1.42580 D12 -0.00087 -0.00874 0.00000 0.00000 -0.00053 -0.00140 D13 -1.96587 -0.02754 0.00000 -0.13396 -0.13466 -2.10053 D14 -2.17765 0.00887 0.00000 0.07900 0.07979 -2.09786 D15 2.67081 0.01084 0.00000 0.08762 0.08732 2.75813 D16 0.70581 -0.00796 0.00000 -0.04634 -0.04681 0.65900 D17 0.00074 0.00742 0.00000 0.00000 0.00045 0.00118 D18 2.01259 -0.00099 0.00000 -0.02220 -0.01950 1.99309 D19 -2.15181 0.01503 0.00000 0.09931 0.09473 -2.05708 D20 -2.07391 0.00365 0.00000 0.00167 0.00313 -2.07079 D21 -0.06206 -0.00477 0.00000 -0.02053 -0.01682 -0.07888 D22 2.05673 0.01126 0.00000 0.10098 0.09740 2.15413 D23 2.06809 0.00733 0.00000 0.01664 0.01772 2.08581 D24 -2.20324 -0.00109 0.00000 -0.00557 -0.00223 -2.20547 D25 -0.08445 0.01494 0.00000 0.11594 0.11200 0.02754 D26 2.29450 0.01476 0.00000 0.14174 0.14213 2.43664 D27 -0.90990 0.00864 0.00000 0.08240 0.08271 -0.82719 D28 -1.10640 -0.00034 0.00000 0.02116 0.02265 -1.08375 D29 1.97238 -0.00646 0.00000 -0.03817 -0.03677 1.93561 D30 0.76043 0.00835 0.00000 0.06292 0.06117 0.82160 D31 -2.44397 0.00223 0.00000 0.00359 0.00175 -2.44223 D32 2.70968 -0.00977 0.00000 -0.08021 -0.07562 2.63406 D33 -0.38225 0.00863 0.00000 0.09959 0.10338 -0.27887 D34 -2.31614 0.00754 0.00000 0.05071 0.04289 -2.27325 D35 0.87511 0.02594 0.00000 0.23050 0.22189 1.09700 D36 0.23028 -0.00172 0.00000 -0.00087 0.00355 0.23383 D37 -2.86165 0.01668 0.00000 0.17892 0.18254 -2.67911 D38 -3.12143 0.00255 0.00000 0.02556 0.02536 -3.09608 D39 -0.03721 -0.00284 0.00000 -0.02811 -0.02791 -0.06512 D40 -3.07859 -0.02553 0.00000 -0.23197 -0.23224 2.97235 D41 0.11017 -0.00791 0.00000 -0.06081 -0.06054 0.04964 D42 2.93850 -0.00009 0.00000 -0.00051 -0.00051 2.93799 D43 -1.27209 -0.00011 0.00000 -0.00062 -0.00062 -1.27271 D44 0.85186 0.00013 0.00000 0.00051 0.00051 0.85237 D45 -2.94189 0.00035 0.00000 -0.00469 -0.00465 -2.94654 D46 -0.85291 -0.00178 0.00000 -0.01460 -0.01454 -0.86744 D47 1.26878 -0.00228 0.00000 -0.01694 -0.01704 1.25174 Item Value Threshold Converged? Maximum Force 0.039318 0.000450 NO RMS Force 0.010923 0.000300 NO Maximum Displacement 2.147775 0.001800 NO RMS Displacement 0.534380 0.001200 NO Predicted change in Energy=-5.931949D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659533 1.827698 -0.824430 2 1 0 1.417470 2.211967 -1.468604 3 6 0 -0.681692 1.856516 -0.794583 4 1 0 -1.406536 1.877575 -1.581760 5 6 0 -1.093549 1.187826 0.579649 6 1 0 -1.062339 1.812844 1.477134 7 6 0 1.105304 1.138237 0.528780 8 1 0 1.889518 1.621828 1.121342 9 6 0 -1.937819 -0.020418 0.663459 10 6 0 1.395502 -0.327255 0.558230 11 8 0 -1.845230 -0.978469 1.391478 12 8 0 2.178026 -0.850128 1.314996 13 8 0 -3.023130 0.163450 -0.165324 14 8 0 0.914192 -1.018991 -0.535822 15 6 0 -4.016473 -0.897606 -0.183041 16 1 0 -4.849262 -0.434714 -0.722865 17 1 0 -3.605091 -1.756055 -0.722394 18 1 0 -4.293254 -1.176019 0.839390 19 6 0 1.358088 -2.407020 -0.665235 20 1 0 1.031042 -2.667292 -1.675871 21 1 0 2.446466 -2.456541 -0.561058 22 1 0 0.874264 -3.028478 0.099190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066344 0.000000 3 C 1.341867 2.233189 0.000000 4 H 2.201063 2.845986 1.070276 0.000000 5 C 2.335417 3.398444 1.582809 2.290285 0.000000 6 H 2.874415 3.871191 2.303800 3.078879 1.094121 7 C 1.582797 2.289080 2.336785 3.363085 2.200000 8 H 2.311120 2.697946 3.215115 4.270380 3.062756 9 C 3.517895 4.559298 2.688238 2.987583 1.476371 10 C 2.664061 3.249028 3.303588 4.158395 2.913984 11 O 4.365623 5.385552 3.764283 4.146033 2.432474 12 O 3.748829 4.207529 4.467015 5.355431 3.923926 13 O 4.094649 5.061016 2.957156 2.749162 2.308162 14 O 2.872592 3.400362 3.298840 3.856146 3.185176 15 C 5.450110 6.391389 4.368059 4.058302 3.670724 16 H 5.956144 6.843462 4.756418 4.235179 4.293549 17 H 5.571420 6.444234 4.647810 4.333061 4.082842 18 H 6.026666 7.029768 4.990943 4.849695 3.986645 19 C 4.294899 4.688707 4.728126 5.180823 4.525835 20 H 4.589979 4.898924 4.916804 5.158145 4.946028 21 H 4.649430 4.865948 5.333139 5.888296 5.207143 22 H 4.947891 5.496846 5.204132 5.665421 4.677643 6 7 8 9 10 6 H 0.000000 7 C 2.460314 0.000000 8 H 2.979351 1.095437 0.000000 9 C 2.188466 3.259021 4.189885 0.000000 10 C 3.386058 1.494239 2.088078 3.349067 0.000000 11 O 2.900291 3.732338 4.558822 1.206833 3.408919 12 O 4.197341 2.392167 2.496257 4.248894 1.207657 13 O 3.043496 4.298366 5.283605 1.377893 4.504290 14 O 3.997244 2.413200 3.266707 3.251060 1.380981 15 C 4.339313 5.557333 6.552076 2.409736 5.492200 16 H 4.922631 6.284715 7.282968 3.251159 6.375722 17 H 4.903117 5.668349 6.708217 2.777196 5.356062 18 H 4.447339 5.881894 6.792209 2.629531 5.758593 19 C 5.315587 3.749456 4.439131 4.280689 2.413232 20 H 5.864751 4.398643 5.192103 4.614385 3.255736 21 H 5.890127 3.988596 4.446769 5.162954 2.625108 22 H 5.393288 4.195169 4.868354 4.156276 2.789088 11 12 13 14 15 11 O 0.000000 12 O 4.026029 0.000000 13 O 2.261650 5.501882 0.000000 14 O 3.366087 2.247514 4.127704 0.000000 15 C 2.683272 6.373240 1.453577 4.944760 0.000000 16 H 3.713533 7.328589 2.000853 5.796013 1.095087 17 H 2.858357 6.198072 2.081707 4.582793 1.094107 18 H 2.517269 6.496912 2.101628 5.388261 1.095211 19 C 4.065966 2.649061 5.104145 1.463016 5.603280 20 H 4.531413 3.682791 5.170218 2.007551 5.553173 21 H 4.941230 2.484392 6.077618 2.101202 6.659036 22 H 3.642553 2.814816 5.044605 2.107812 5.342245 16 17 18 19 20 16 H 0.000000 17 H 1.814912 0.000000 18 H 1.816403 1.802548 0.000000 19 C 6.513410 5.006013 5.976364 0.000000 20 H 6.361651 4.820083 6.074418 1.093658 0.000000 21 H 7.572425 6.094100 7.001772 1.094473 1.814015 22 H 6.337360 4.728497 5.539200 1.097561 1.818207 21 22 21 H 0.000000 22 H 1.798571 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958279 2.118756 0.755462 2 1 0 -1.676989 2.622287 1.361271 3 6 0 0.380968 2.046675 0.712722 4 1 0 1.117241 2.097036 1.487873 5 6 0 0.723175 1.209980 -0.586555 6 1 0 0.723241 1.738478 -1.544568 7 6 0 -1.472574 1.326030 -0.514314 8 1 0 -2.229020 1.800854 -1.148595 9 6 0 1.477479 -0.058598 -0.549066 10 6 0 -1.867287 -0.109518 -0.387218 11 8 0 1.305625 -1.078142 -1.171516 12 8 0 -2.696528 -0.650243 -1.078890 13 8 0 2.585528 0.131374 0.247631 14 8 0 -1.420270 -0.716405 0.769922 15 6 0 3.500567 -0.991453 0.369477 16 1 0 4.372379 -0.536529 0.851353 17 1 0 3.036996 -1.756688 0.999229 18 1 0 3.741282 -1.394487 -0.620021 19 6 0 -1.960334 -2.047354 1.047991 20 1 0 -1.637555 -2.223774 2.077932 21 1 0 -3.050912 -2.028191 0.957743 22 1 0 -1.533785 -2.778764 0.349610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3108392 0.6630405 0.5406032 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9856781688 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983685 -0.041551 0.058623 0.164924 Ang= -20.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112481357331 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008939634 -0.020304295 0.062780754 2 1 -0.002172852 0.001966669 -0.003542174 3 6 -0.009071346 -0.054311428 0.044489842 4 1 -0.002724271 0.011938066 0.000515637 5 6 0.077021214 0.037289323 -0.038121488 6 1 -0.003436608 -0.000294915 -0.005441511 7 6 -0.054910230 -0.001992902 -0.058765189 8 1 -0.016714825 0.009706241 0.005161160 9 6 0.002798953 0.006544631 0.001142330 10 6 0.004771270 0.013131327 -0.016781887 11 8 0.002700234 -0.001585343 -0.000785721 12 8 -0.000309834 -0.005639457 0.010575980 13 8 -0.001160806 -0.000985499 -0.003593411 14 8 -0.003448349 -0.001896443 0.001171657 15 6 -0.000050128 -0.000008996 -0.000261701 16 1 -0.000049073 0.000040768 0.000041435 17 1 0.000030532 -0.000059675 0.000039240 18 1 0.000031375 -0.000012363 0.000078199 19 6 -0.001617814 0.002893100 0.001765744 20 1 -0.000638127 0.000605725 0.000152020 21 1 0.000381080 0.000136413 0.000135298 22 1 -0.000370028 0.002839054 -0.000756215 ------------------------------------------------------------------- Cartesian Forces: Max 0.077021214 RMS 0.019865275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064151214 RMS 0.010882116 Search for a local minimum. Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.47D-02 DEPred=-5.93D-02 R= 2.48D-01 Trust test= 2.48D-01 RLast= 7.03D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00692 0.00735 0.00965 0.00981 0.01041 Eigenvalues --- 0.01203 0.01306 0.01791 0.01993 0.02143 Eigenvalues --- 0.02311 0.02854 0.03789 0.05866 0.07025 Eigenvalues --- 0.08875 0.10169 0.10224 0.10260 0.10887 Eigenvalues --- 0.10921 0.13831 0.14837 0.15705 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16655 Eigenvalues --- 0.24654 0.24878 0.24987 0.25000 0.25000 Eigenvalues --- 0.26304 0.30435 0.31988 0.32156 0.32289 Eigenvalues --- 0.34210 0.34221 0.34246 0.34249 0.34315 Eigenvalues --- 0.34321 0.37760 0.37852 0.37897 0.37990 Eigenvalues --- 0.49620 0.50149 1.01566 1.015791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23150631D-02 EMin= 6.91858828D-03 Quartic linear search produced a step of -0.30571. Iteration 1 RMS(Cart)= 0.16411038 RMS(Int)= 0.01056073 Iteration 2 RMS(Cart)= 0.03523597 RMS(Int)= 0.00269370 Iteration 3 RMS(Cart)= 0.00072901 RMS(Int)= 0.00267796 Iteration 4 RMS(Cart)= 0.00000220 RMS(Int)= 0.00267796 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00267796 Iteration 1 RMS(Cart)= 0.00019980 RMS(Int)= 0.00009444 Iteration 2 RMS(Cart)= 0.00008499 RMS(Int)= 0.00010535 Iteration 3 RMS(Cart)= 0.00003707 RMS(Int)= 0.00011571 Iteration 4 RMS(Cart)= 0.00001615 RMS(Int)= 0.00012097 Iteration 5 RMS(Cart)= 0.00000702 RMS(Int)= 0.00012338 Iteration 6 RMS(Cart)= 0.00000305 RMS(Int)= 0.00012444 Iteration 7 RMS(Cart)= 0.00000132 RMS(Int)= 0.00012491 Iteration 8 RMS(Cart)= 0.00000057 RMS(Int)= 0.00012511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01510 0.00130 -0.00131 0.00532 0.00401 2.01911 R2 2.53576 -0.00896 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.06131 0.00000 0.00000 0.00000 2.99105 R4 2.02253 0.00170 -0.00316 0.01029 0.00713 2.02966 R5 2.99108 -0.06415 0.00000 0.00000 0.00000 2.99108 R6 2.06759 -0.00473 0.01076 -0.03420 -0.02344 2.04415 R7 4.15740 -0.05716 0.00000 0.00000 0.00000 4.15740 R8 2.78994 -0.00587 0.01598 -0.04851 -0.03253 2.75741 R9 2.07007 -0.00489 0.01029 -0.03347 -0.02318 2.04689 R10 2.82370 -0.01215 0.00752 -0.04259 -0.03507 2.78863 R11 2.28058 0.00099 -0.00014 0.00100 0.00086 2.28145 R12 2.60384 0.00303 -0.00039 0.00502 0.00464 2.60848 R13 2.28214 0.00887 -0.00051 0.00720 0.00669 2.28883 R14 2.60968 -0.00226 -0.00377 0.00583 0.00206 2.61174 R15 2.74686 0.00006 0.00009 -0.00011 -0.00002 2.74684 R16 2.76470 -0.00694 -0.00465 -0.00162 -0.00627 2.75843 R17 2.06942 0.00003 -0.00008 0.00024 0.00017 2.06958 R18 2.06756 0.00004 0.00011 -0.00017 -0.00006 2.06750 R19 2.06965 0.00007 -0.00002 0.00017 0.00015 2.06980 R20 2.06671 -0.00009 0.00040 -0.00109 -0.00070 2.06602 R21 2.06825 0.00039 0.00028 0.00012 0.00040 2.06865 R22 2.07409 -0.00197 -0.00120 -0.00111 -0.00231 2.07178 A1 2.36905 -0.00366 0.00762 -0.03605 -0.02842 2.34063 A2 2.06379 0.00532 -0.00632 0.02782 0.02115 2.08493 A3 1.84610 -0.00159 0.00000 0.00000 0.00000 1.84610 A4 2.29293 0.00170 -0.00624 0.02565 0.01752 2.31045 A5 1.84452 -0.00335 0.00000 0.00000 0.00000 1.84452 A6 2.06083 0.00454 -0.00740 0.02914 0.01959 2.08042 A7 2.05265 0.00238 0.00150 0.00532 0.00721 2.05986 A8 1.29676 0.00366 0.00000 0.00000 0.00000 1.29676 A9 2.14579 -0.00460 -0.00443 -0.00987 -0.01304 2.13275 A10 1.57413 0.00182 0.00240 0.00421 0.00646 1.58059 A11 2.02334 0.00201 0.01301 -0.00976 0.00353 2.02687 A12 2.15847 -0.00434 -0.03455 0.03553 0.00118 2.15964 A13 1.29581 0.00126 0.00000 0.00000 0.00000 1.29580 A14 2.06212 -0.00183 -0.00108 0.01909 0.01708 2.07920 A15 2.09297 -0.00125 0.01269 -0.00463 0.00886 2.10183 A16 2.33652 -0.01029 0.03987 -0.15149 -0.11059 2.22593 A17 1.78827 -0.00081 -0.06021 0.07168 0.00925 1.79751 A18 1.85800 0.00890 0.00834 0.03902 0.04411 1.90211 A19 2.26536 -0.00216 -0.00282 0.00493 -0.00004 2.26532 A20 1.88292 0.00167 0.00372 0.00081 0.00238 1.88530 A21 2.12846 0.00079 0.00055 0.00570 0.00410 2.13256 A22 2.16860 0.00536 0.01317 0.00638 0.00449 2.17309 A23 1.99102 -0.00782 -0.01763 0.04070 0.00801 1.99903 A24 2.10065 0.00400 0.01113 0.00960 0.00559 2.10623 A25 2.03554 0.00008 -0.00039 0.00109 0.00069 2.03623 A26 2.02590 -0.00127 0.00132 -0.00624 -0.00492 2.02098 A27 1.78969 0.00002 0.00021 -0.00027 -0.00006 1.78963 A28 1.89842 0.00003 -0.00019 0.00050 0.00031 1.89874 A29 1.92505 -0.00010 0.00006 -0.00059 -0.00053 1.92452 A30 1.95475 0.00007 0.00001 0.00044 0.00044 1.95519 A31 1.95569 0.00000 0.00014 -0.00028 -0.00014 1.95555 A32 1.93453 -0.00003 -0.00021 0.00017 -0.00004 1.93449 A33 1.78933 -0.00072 0.00034 -0.00354 -0.00319 1.78614 A34 1.91371 0.00073 0.00354 -0.00366 -0.00013 1.91358 A35 1.91967 -0.00352 -0.00827 0.00211 -0.00616 1.91351 A36 1.95472 0.00101 0.00104 0.00371 0.00476 1.95948 A37 1.95739 0.00091 -0.00022 0.00234 0.00214 1.95952 A38 1.92458 0.00131 0.00309 -0.00121 0.00187 1.92645 D1 0.56131 -0.00384 -0.00231 -0.04457 -0.04757 0.51374 D2 -3.03408 0.00433 -0.03425 0.09938 0.06441 -2.96967 D3 -2.68585 -0.00248 0.03171 -0.14395 -0.11233 -2.79818 D4 0.00194 0.00568 -0.00022 0.00000 -0.00035 0.00159 D5 3.05661 -0.00356 0.02705 -0.08293 -0.05640 3.00021 D6 0.75730 0.00775 -0.01836 0.08765 0.06866 0.82597 D7 -1.55933 -0.00354 -0.04942 0.00243 -0.04750 -1.60684 D8 -0.00140 -0.00408 0.00016 0.00000 0.00026 -0.00114 D9 -2.30070 0.00723 -0.04525 0.17058 0.12532 -2.17538 D10 1.66584 -0.00406 -0.07631 0.08535 0.00916 1.67500 D11 1.42580 -0.00069 0.00246 0.00307 0.00534 1.43113 D12 -0.00140 -0.00408 0.00016 0.00000 0.00026 -0.00114 D13 -2.10053 -0.00080 0.04117 -0.04185 -0.00052 -2.10105 D14 -2.09786 0.00566 -0.02439 0.12449 0.09979 -1.99807 D15 2.75813 0.00228 -0.02669 0.12142 0.09471 2.85284 D16 0.65900 0.00556 0.01431 0.07956 0.09394 0.75293 D17 0.00118 0.00348 -0.00014 0.00000 -0.00022 0.00097 D18 1.99309 0.00085 0.00596 0.00818 0.01329 2.00638 D19 -2.05708 0.00449 -0.02896 0.01933 -0.00763 -2.06471 D20 -2.07079 0.00211 -0.00096 -0.00424 -0.00573 -2.07651 D21 -0.07888 -0.00052 0.00514 0.00394 0.00778 -0.07110 D22 2.15413 0.00312 -0.02978 0.01509 -0.01314 2.14099 D23 2.08581 -0.00007 -0.00542 -0.00998 -0.01585 2.06996 D24 -2.20547 -0.00270 0.00068 -0.00180 -0.00234 -2.20781 D25 0.02754 0.00094 -0.03424 0.00935 -0.02327 0.00428 D26 2.43664 -0.00164 -0.04345 -0.04753 -0.09111 2.34553 D27 -0.82719 0.00139 -0.02529 0.06082 0.03536 -0.79183 D28 -1.08375 -0.00163 -0.00692 -0.08869 -0.09602 -1.17978 D29 1.93561 0.00139 0.01124 0.01965 0.03044 1.96605 D30 0.82160 -0.00054 -0.01870 -0.06476 -0.08285 0.73875 D31 -2.44223 0.00249 -0.00053 0.04359 0.04361 -2.39862 D32 2.63406 0.00610 0.02312 0.12421 0.14597 2.78003 D33 -0.27887 -0.00180 -0.03160 -0.15586 -0.18795 -0.46683 D34 -2.27325 0.00698 -0.01311 0.16261 0.15207 -2.12118 D35 1.09700 -0.00092 -0.06783 -0.11746 -0.18185 0.91515 D36 0.23383 -0.00015 -0.00109 0.05332 0.04972 0.28355 D37 -2.67911 -0.00804 -0.05581 -0.22675 -0.28420 -2.96331 D38 -3.09608 -0.00130 -0.00775 -0.05032 -0.05815 3.12896 D39 -0.06512 0.00118 0.00853 0.04772 0.05632 -0.00880 D40 2.97235 0.00631 0.07100 0.18002 0.25093 -3.05990 D41 0.04964 -0.00153 0.01851 -0.08738 -0.06878 -0.01915 D42 2.93799 -0.00007 0.00016 -0.00110 -0.00095 2.93704 D43 -1.27271 0.00004 0.00019 -0.00052 -0.00033 -1.27304 D44 0.85237 -0.00004 -0.00016 -0.00035 -0.00051 0.85186 D45 -2.94654 -0.00077 0.00142 0.00173 0.00314 -2.94340 D46 -0.86744 0.00034 0.00444 0.00246 0.00688 -0.86056 D47 1.25174 0.00019 0.00521 -0.00004 0.00519 1.25693 Item Value Threshold Converged? Maximum Force 0.012150 0.000450 NO RMS Force 0.003538 0.000300 NO Maximum Displacement 0.781625 0.001800 NO RMS Displacement 0.194121 0.001200 NO Predicted change in Energy=-6.640089D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648554 1.919345 -0.831956 2 1 0 1.347452 2.407544 -1.476021 3 6 0 -0.690394 1.907816 -0.744250 4 1 0 -1.465035 2.032143 -1.477774 5 6 0 -1.023912 1.164078 0.612549 6 1 0 -0.978157 1.735507 1.529873 7 6 0 1.171200 1.181200 0.466979 8 1 0 1.871749 1.690812 1.117196 9 6 0 -1.823847 -0.055553 0.654378 10 6 0 1.512047 -0.253962 0.424917 11 8 0 -1.634309 -1.083597 1.258323 12 8 0 2.233621 -0.811513 1.222076 13 8 0 -2.922704 0.126349 -0.160962 14 8 0 0.834502 -0.976758 -0.538733 15 6 0 -3.846017 -0.990967 -0.270319 16 1 0 -4.708337 -0.538627 -0.771517 17 1 0 -3.382015 -1.773348 -0.878252 18 1 0 -4.101500 -1.370813 0.724725 19 6 0 1.070649 -2.417224 -0.535280 20 1 0 0.617423 -2.730525 -1.479585 21 1 0 2.147206 -2.613515 -0.506546 22 1 0 0.576852 -2.869435 0.332841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068465 0.000000 3 C 1.341867 2.222168 0.000000 4 H 2.212931 2.837431 1.074050 0.000000 5 C 2.335415 3.395835 1.582809 2.305987 0.000000 6 H 2.873712 3.859468 2.298724 3.061206 1.081716 7 C 1.582797 2.304394 2.336788 3.384657 2.200000 8 H 2.312493 2.741052 3.174373 4.240814 2.986129 9 C 3.496023 4.545611 2.663774 3.005543 1.459159 10 C 2.654922 3.274793 3.300148 4.208269 2.911551 11 O 4.312585 5.343744 3.721536 4.150026 2.416951 12 O 3.766838 4.292709 4.450961 5.390327 3.858239 13 O 4.052031 5.016719 2.914972 2.736941 2.297959 14 O 2.916842 3.548961 3.269299 3.901686 3.059793 15 C 5.383913 6.322635 4.311092 4.033140 3.658955 16 H 5.894198 6.771177 4.704221 4.198412 4.288337 17 H 5.466590 6.340745 4.562209 4.303022 4.051124 18 H 5.984264 6.986440 4.954084 4.835500 3.988710 19 C 4.367151 4.923413 4.674496 5.207193 4.304698 20 H 4.694857 5.189673 4.874968 5.198042 4.715818 21 H 4.785255 5.175956 5.343306 5.964370 5.057527 22 H 4.928925 5.631368 5.058474 5.610088 4.348552 6 7 8 9 10 6 H 0.000000 7 C 2.461043 0.000000 8 H 2.879976 1.083169 0.000000 9 C 2.165544 3.245764 4.113566 0.000000 10 C 3.373430 1.475681 2.095419 3.349658 0.000000 11 O 2.907168 3.691398 4.473221 1.207290 3.358931 12 O 4.110665 2.381138 2.530531 4.166150 1.211196 13 O 3.038022 4.274000 5.202693 1.380346 4.489422 14 O 3.862803 2.404497 3.306647 3.055970 1.382072 15 C 4.347295 5.516737 6.466064 2.412309 5.453016 16 H 4.937847 6.249851 7.199665 3.253740 6.340794 17 H 4.887706 5.592027 6.601837 2.779867 5.287592 18 H 4.478031 5.863495 6.723637 2.631076 5.731418 19 C 5.070270 3.736749 4.499823 3.920572 2.407596 20 H 5.616775 4.404245 5.278715 4.203460 3.249746 21 H 5.729650 4.037351 4.608649 4.864173 2.615061 22 H 5.005640 4.096204 4.804979 3.712772 2.779167 11 12 13 14 15 11 O 0.000000 12 O 3.877658 0.000000 13 O 2.266782 5.420339 0.000000 14 O 3.055463 2.255058 3.933975 0.000000 15 C 2.690163 6.262703 1.453568 4.688231 0.000000 16 H 3.723828 7.227702 2.000864 5.564999 1.095175 17 H 2.845204 6.072222 2.081903 4.304515 1.094075 18 H 2.540522 6.379180 2.101308 5.110355 1.095293 19 C 3.508899 2.649361 4.749395 1.459699 5.126209 20 H 3.908812 3.686960 4.736349 2.002005 4.940717 21 H 4.444690 2.498562 5.773238 2.098381 6.213469 22 H 2.989141 2.787592 4.633083 2.099583 4.842955 16 17 18 19 20 16 H 0.000000 17 H 1.815229 0.000000 18 H 1.816459 1.802562 0.000000 19 C 6.081251 4.512031 5.425285 0.000000 20 H 5.802543 4.156116 5.382940 1.093290 0.000000 21 H 7.167555 5.605028 6.488966 1.094683 1.816792 22 H 5.880943 4.282614 4.928125 1.096341 1.818194 21 22 21 H 0.000000 22 H 1.798910 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008489 2.148684 0.761339 2 1 0 -1.675359 2.712767 1.376735 3 6 0 0.325569 2.108120 0.622601 4 1 0 1.130761 2.298140 1.307541 5 6 0 0.595617 1.219718 -0.659234 6 1 0 0.518469 1.691163 -1.629747 7 6 0 -1.591425 1.284642 -0.429822 8 1 0 -2.312535 1.732658 -1.102531 9 6 0 1.380331 -0.009154 -0.602277 10 6 0 -1.945320 -0.132751 -0.221519 11 8 0 1.155524 -1.092581 -1.085180 12 8 0 -2.704636 -0.761040 -0.925570 13 8 0 2.513394 0.242001 0.145016 14 8 0 -1.236642 -0.759115 0.786235 15 6 0 3.428619 -0.870921 0.336398 16 1 0 4.315374 -0.380734 0.752077 17 1 0 2.981623 -1.577408 1.042140 18 1 0 3.639283 -1.357975 -0.621759 19 6 0 -1.487842 -2.188161 0.945754 20 1 0 -0.999774 -2.406124 1.899464 21 1 0 -2.566676 -2.370457 0.980619 22 1 0 -1.034656 -2.737213 0.112010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3068733 0.7217505 0.5606482 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.0183172526 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999474 0.003703 -0.020403 -0.024918 Ang= 3.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119632006517 A.U. after 16 cycles NFock= 15 Conv=0.58D-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 0.009414961 -0.017667684 0.059397404 2 1 -0.001393181 -0.001125234 -0.002937363 3 6 -0.004867629 -0.048270951 0.040729773 4 1 -0.000228268 0.007872392 0.002934640 5 6 0.078248633 0.046254648 -0.041797335 6 1 -0.002669782 0.004471147 -0.000404570 7 6 -0.060557663 0.008648067 -0.060059626 8 1 -0.011108423 0.009681197 0.005513060 9 6 0.003091074 -0.008780833 -0.007793148 10 6 -0.015259380 -0.003843613 0.004275453 11 8 -0.001935972 -0.000503684 0.002719521 12 8 0.006137813 -0.002021341 -0.000097605 13 8 -0.002995836 -0.000982918 -0.000599751 14 8 0.003920491 0.002021507 -0.001485911 15 6 -0.000036612 0.000433085 0.000341957 16 1 -0.000023539 -0.000065373 0.000043092 17 1 0.000146880 0.000020938 0.000038212 18 1 -0.000002788 -0.000042095 -0.000122011 19 6 0.001061817 0.002251377 -0.000443729 20 1 -0.000359141 -0.000007184 -0.000015681 21 1 0.000138426 -0.000556785 -0.000134812 22 1 -0.000721879 0.002213337 -0.000101571 ------------------------------------------------------------------- Cartesian Forces: Max 0.078248633 RMS 0.019912087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061474490 RMS 0.010424625 Search for a local minimum. Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.15D-03 DEPred=-6.64D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.27D-01 DXNew= 5.0454D-01 1.8821D+00 Trust test= 1.08D+00 RLast= 6.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00671 0.00713 0.00964 0.00981 0.00993 Eigenvalues --- 0.01148 0.01561 0.01959 0.01992 0.02217 Eigenvalues --- 0.02685 0.03247 0.03446 0.06057 0.07271 Eigenvalues --- 0.07952 0.09068 0.10260 0.10261 0.10738 Eigenvalues --- 0.10920 0.10922 0.14602 0.15491 0.15929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.24221 0.24929 0.24992 0.25000 0.25000 Eigenvalues --- 0.25071 0.31372 0.32062 0.32286 0.33131 Eigenvalues --- 0.34193 0.34221 0.34246 0.34247 0.34315 Eigenvalues --- 0.34321 0.37474 0.37762 0.37898 0.37981 Eigenvalues --- 0.49568 0.50081 1.01155 1.015861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01001597D-02 EMin= 6.71194085D-03 Quartic linear search produced a step of 0.04517. Iteration 1 RMS(Cart)= 0.11365994 RMS(Int)= 0.00556225 Iteration 2 RMS(Cart)= 0.00755483 RMS(Int)= 0.00132700 Iteration 3 RMS(Cart)= 0.00004952 RMS(Int)= 0.00132685 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00132685 Iteration 1 RMS(Cart)= 0.00018241 RMS(Int)= 0.00006211 Iteration 2 RMS(Cart)= 0.00004036 RMS(Int)= 0.00006771 Iteration 3 RMS(Cart)= 0.00001787 RMS(Int)= 0.00007223 Iteration 4 RMS(Cart)= 0.00000795 RMS(Int)= 0.00007444 Iteration 5 RMS(Cart)= 0.00000345 RMS(Int)= 0.00007543 Iteration 6 RMS(Cart)= 0.00000148 RMS(Int)= 0.00007587 Iteration 7 RMS(Cart)= 0.00000064 RMS(Int)= 0.00007605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01911 0.00035 0.00018 0.00205 0.00223 2.02133 R2 2.53576 -0.01127 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.05988 0.00000 0.00000 0.00000 2.99105 R4 2.02966 -0.00093 0.00032 -0.00085 -0.00052 2.02914 R5 2.99108 -0.06147 0.00000 0.00000 0.00000 2.99108 R6 2.04415 0.00191 -0.00106 0.00095 -0.00010 2.04404 R7 4.15740 -0.05756 0.00000 0.00000 0.00000 4.15740 R8 2.75741 0.00910 -0.00147 0.02161 0.02014 2.77755 R9 2.04689 0.00068 -0.00105 -0.00288 -0.00393 2.04296 R10 2.78863 -0.00129 -0.00158 -0.01663 -0.01821 2.77042 R11 2.28145 0.00149 0.00004 0.00179 0.00183 2.28328 R12 2.60848 0.00241 0.00021 0.00684 0.00705 2.61553 R13 2.28883 0.00452 0.00030 0.00749 0.00779 2.29662 R14 2.61174 -0.00356 0.00009 -0.00835 -0.00826 2.60348 R15 2.74684 -0.00034 0.00000 -0.00083 -0.00083 2.74601 R16 2.75843 -0.00383 -0.00028 -0.01609 -0.01638 2.74205 R17 2.06958 -0.00003 0.00001 -0.00005 -0.00004 2.06954 R18 2.06750 0.00003 0.00000 0.00011 0.00011 2.06761 R19 2.06980 -0.00010 0.00001 -0.00020 -0.00020 2.06961 R20 2.06602 0.00016 -0.00003 0.00037 0.00034 2.06636 R21 2.06865 0.00023 0.00002 0.00104 0.00105 2.06971 R22 2.07178 -0.00067 -0.00010 -0.00384 -0.00394 2.06784 A1 2.34063 -0.00137 -0.00128 -0.02191 -0.02318 2.31745 A2 2.08493 0.00354 0.00096 0.01899 0.01958 2.10451 A3 1.84610 -0.00186 0.00000 0.00000 0.00000 1.84610 A4 2.31045 0.00134 0.00079 0.01914 0.01603 2.32648 A5 1.84452 -0.00280 0.00000 0.00000 0.00000 1.84452 A6 2.08042 0.00302 0.00088 0.01772 0.01446 2.09488 A7 2.05986 0.00115 0.00033 -0.01421 -0.01375 2.04611 A8 1.29676 0.00299 0.00000 0.00000 0.00000 1.29676 A9 2.13275 -0.00360 -0.00059 -0.02154 -0.02346 2.10929 A10 1.58059 0.00179 0.00029 0.03946 0.04024 1.62083 A11 2.02687 0.00229 0.00016 0.03465 0.03583 2.06270 A12 2.15964 -0.00426 0.00005 -0.04694 -0.04758 2.11206 A13 1.29580 0.00167 0.00000 0.00000 0.00000 1.29580 A14 2.07920 -0.00315 0.00077 0.00397 -0.00132 2.07788 A15 2.10183 -0.00073 0.00040 0.00154 -0.00042 2.10141 A16 2.22593 -0.00836 -0.00500 -0.13520 -0.13891 2.08702 A17 1.79751 -0.00024 0.00042 -0.03919 -0.03861 1.75890 A18 1.90211 0.00731 0.00199 0.09996 0.09594 1.99806 A19 2.26532 -0.00016 0.00000 -0.00379 -0.00428 2.26104 A20 1.88530 0.00213 0.00011 0.01044 0.01005 1.89535 A21 2.13256 -0.00196 0.00019 -0.00644 -0.00675 2.12581 A22 2.17309 0.00461 0.00020 0.02646 0.02472 2.19781 A23 1.99903 -0.00695 0.00036 -0.03590 -0.03749 1.96154 A24 2.10623 0.00278 0.00025 0.01923 0.01753 2.12376 A25 2.03623 -0.00032 0.00003 -0.00113 -0.00110 2.03513 A26 2.02098 -0.00003 -0.00022 -0.00170 -0.00193 2.01905 A27 1.78963 0.00015 0.00000 0.00114 0.00114 1.79077 A28 1.89874 -0.00026 0.00001 -0.00158 -0.00157 1.89717 A29 1.92452 0.00013 -0.00002 0.00050 0.00048 1.92500 A30 1.95519 0.00007 0.00002 0.00069 0.00071 1.95590 A31 1.95555 -0.00004 -0.00001 -0.00004 -0.00004 1.95551 A32 1.93449 -0.00004 0.00000 -0.00064 -0.00064 1.93385 A33 1.78614 0.00016 -0.00014 -0.00033 -0.00057 1.78557 A34 1.91358 0.00172 -0.00001 0.01308 0.01305 1.92663 A35 1.91351 -0.00385 -0.00028 -0.03180 -0.03213 1.88138 A36 1.95948 0.00026 0.00022 0.00669 0.00684 1.96632 A37 1.95952 0.00049 0.00010 0.00174 0.00169 1.96121 A38 1.92645 0.00103 0.00008 0.00887 0.00897 1.93542 D1 0.51374 -0.00321 -0.00215 -0.11114 -0.11399 0.39976 D2 -2.96967 0.00257 0.00291 0.01887 0.02118 -2.94849 D3 -2.79818 -0.00062 -0.00507 -0.13001 -0.13551 -2.93369 D4 0.00159 0.00516 -0.00002 0.00000 -0.00034 0.00124 D5 3.00021 -0.00205 -0.00255 -0.02000 -0.02280 2.97741 D6 0.82597 0.00686 0.00310 0.13471 0.13620 0.96217 D7 -1.60684 -0.00123 -0.00215 -0.06661 -0.06838 -1.67521 D8 -0.00114 -0.00371 0.00001 0.00000 0.00025 -0.00090 D9 -2.17538 0.00520 0.00566 0.15471 0.15925 -2.01613 D10 1.67500 -0.00289 0.00041 -0.04661 -0.04533 1.62967 D11 1.43113 -0.00027 0.00024 0.05196 0.05241 1.48355 D12 -0.00114 -0.00370 0.00001 0.00000 0.00025 -0.00089 D13 -2.10105 -0.00020 -0.00002 0.05643 0.05644 -2.04461 D14 -1.99807 0.00439 0.00451 0.16229 0.16667 -1.83140 D15 2.85284 0.00096 0.00428 0.11033 0.11450 2.96734 D16 0.75293 0.00446 0.00424 0.16675 0.17070 0.92363 D17 0.00097 0.00316 -0.00001 0.00000 -0.00021 0.00076 D18 2.00638 0.00000 0.00060 -0.00116 -0.00132 2.00507 D19 -2.06471 0.00369 -0.00034 -0.00930 -0.00775 -2.07247 D20 -2.07651 0.00295 -0.00026 0.02738 0.02637 -2.05014 D21 -0.07110 -0.00021 0.00035 0.02621 0.02526 -0.04583 D22 2.14099 0.00348 -0.00059 0.01808 0.01883 2.15982 D23 2.06996 0.00045 -0.00072 -0.02795 -0.02874 2.04122 D24 -2.20781 -0.00271 -0.00011 -0.02911 -0.02985 -2.23766 D25 0.00428 0.00098 -0.00105 -0.03724 -0.03629 -0.03201 D26 2.34553 0.00114 -0.00412 0.02437 0.02090 2.36643 D27 -0.79183 -0.00099 0.00160 -0.03362 -0.03137 -0.82320 D28 -1.17978 0.00099 -0.00434 0.01883 0.01449 -1.16529 D29 1.96605 -0.00113 0.00138 -0.03916 -0.03779 1.92826 D30 0.73875 0.00232 -0.00374 0.06996 0.06558 0.80433 D31 -2.39862 0.00020 0.00197 0.01198 0.01330 -2.38531 D32 2.78003 -0.00094 0.00659 0.01934 0.02787 2.80789 D33 -0.46683 0.00383 -0.00849 0.12658 0.12017 -0.34666 D34 -2.12118 0.00078 0.00687 -0.00217 0.00634 -2.11483 D35 0.91515 0.00555 -0.00821 0.10506 0.09865 1.01380 D36 0.28355 -0.00483 0.00225 -0.13314 -0.13470 0.14885 D37 -2.96331 -0.00006 -0.01284 -0.02590 -0.04239 -3.00570 D38 3.12896 0.00119 -0.00263 0.03344 0.03079 -3.12344 D39 -0.00880 -0.00075 0.00254 -0.01920 -0.01664 -0.02543 D40 -3.05990 -0.00129 0.01134 0.04567 0.05722 -3.00268 D41 -0.01915 0.00343 -0.00311 0.14905 0.14573 0.12658 D42 2.93704 0.00003 -0.00004 0.00051 0.00047 2.93751 D43 -1.27304 0.00007 -0.00001 0.00119 0.00117 -1.27187 D44 0.85186 -0.00006 -0.00002 -0.00030 -0.00033 0.85153 D45 -2.94340 -0.00082 0.00014 -0.00830 -0.00809 -2.95149 D46 -0.86056 0.00034 0.00031 0.00514 0.00553 -0.85503 D47 1.25693 0.00027 0.00023 0.00423 0.00432 1.26125 Item Value Threshold Converged? Maximum Force 0.009101 0.000450 NO RMS Force 0.002560 0.000300 NO Maximum Displacement 0.581540 0.001800 NO RMS Displacement 0.114888 0.001200 NO Predicted change in Energy=-6.513129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686172 1.903764 -0.851012 2 1 0 1.367331 2.400115 -1.509644 3 6 0 -0.652195 1.904930 -0.754165 4 1 0 -1.440576 2.125825 -1.448894 5 6 0 -0.982649 1.184950 0.616131 6 1 0 -0.970664 1.793310 1.510416 7 6 0 1.211503 1.181694 0.455851 8 1 0 1.799321 1.745346 1.166849 9 6 0 -1.741884 -0.073313 0.642614 10 6 0 1.483750 -0.258832 0.449053 11 8 0 -1.539102 -1.080982 1.277733 12 8 0 2.176674 -0.857339 1.248205 13 8 0 -2.849495 0.062220 -0.176228 14 8 0 0.842527 -0.909177 -0.582428 15 6 0 -3.741053 -1.082222 -0.259647 16 1 0 -4.617000 -0.666157 -0.768536 17 1 0 -3.254554 -1.863503 -0.851295 18 1 0 -3.983927 -1.448452 0.743511 19 6 0 0.914592 -2.358132 -0.553621 20 1 0 0.528871 -2.630310 -1.539937 21 1 0 1.948273 -2.685762 -0.399619 22 1 0 0.269114 -2.709017 0.257325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069644 0.000000 3 C 1.341867 2.212338 0.000000 4 H 2.220323 2.821926 1.073773 0.000000 5 C 2.335415 3.393811 1.582809 2.315011 0.000000 6 H 2.886805 3.867194 2.289587 3.014780 1.081660 7 C 1.582797 2.317758 2.336788 3.398964 2.200000 8 H 2.309969 2.789076 3.118604 4.181364 2.890794 9 C 3.469180 4.518548 2.655534 3.049820 1.469818 10 C 2.646341 3.304549 3.269841 4.223799 2.862786 11 O 4.288602 5.323050 3.718990 4.210441 2.425243 12 O 3.775182 4.344165 4.431943 5.409077 3.814680 13 O 4.043212 5.002537 2.925359 2.804140 2.318075 14 O 2.830056 3.476573 3.191063 3.895454 3.025422 15 C 5.372722 6.307515 4.325352 4.122872 3.676391 16 H 5.893635 6.764872 4.725503 4.283425 4.307251 17 H 5.451754 6.322475 4.580699 4.422938 4.075287 18 H 5.965709 6.965927 4.958694 4.904155 3.994835 19 C 4.278361 4.874409 4.546288 5.143365 4.185842 20 H 4.588811 5.099912 4.751921 5.148575 4.635680 21 H 4.781255 5.237919 5.287967 5.978014 4.960289 22 H 4.762362 5.516474 4.812529 5.404621 4.105926 6 7 8 9 10 6 H 0.000000 7 C 2.499606 0.000000 8 H 2.791623 1.081089 0.000000 9 C 2.198213 3.214408 4.015281 0.000000 10 C 3.370746 1.466043 2.152103 3.236758 0.000000 11 O 2.939186 3.655272 4.375557 1.208260 3.240413 12 O 4.123158 2.391032 2.631157 4.041848 1.215318 13 O 3.061281 4.259630 5.123306 1.384078 4.389882 14 O 3.869249 2.363452 3.319927 2.979694 1.377703 15 C 4.367706 5.492272 6.381675 2.414259 5.336552 16 H 4.953622 6.235794 7.122517 3.257162 6.234388 17 H 4.915904 5.561252 6.529805 2.779337 5.168888 18 H 4.491873 5.830344 6.620085 2.632099 5.603338 19 C 5.004888 3.692906 4.536661 3.702465 2.395069 20 H 5.578679 4.356664 5.299726 4.056857 3.239101 21 H 5.677192 4.028880 4.702205 4.639871 2.612664 22 H 4.835104 4.008134 4.796886 3.337588 2.741442 11 12 13 14 15 11 O 0.000000 12 O 3.722617 0.000000 13 O 2.266725 5.304430 0.000000 14 O 3.026859 2.265800 3.839224 0.000000 15 C 2.685540 6.110947 1.453128 4.598188 0.000000 16 H 3.719241 7.089274 2.001359 5.468102 1.095154 17 H 2.843919 5.909188 2.080432 4.215342 1.094133 18 H 2.529347 6.209439 2.101187 5.034242 1.095189 19 C 3.317467 2.663045 4.490978 1.451032 4.836258 20 H 3.823113 3.692210 4.530207 1.994368 4.718894 21 H 4.189345 2.471968 5.533524 2.100559 5.912644 22 H 2.638442 2.837135 4.194454 2.067223 4.358344 16 17 18 19 20 16 H 0.000000 17 H 1.815694 0.000000 18 H 1.816330 1.802126 0.000000 19 C 5.788565 4.208925 5.148355 0.000000 20 H 5.561739 3.921292 5.193868 1.093472 0.000000 21 H 6.878787 5.286732 6.166740 1.095241 1.821565 22 H 5.394421 3.789482 4.462484 1.094256 1.817642 21 22 21 H 0.000000 22 H 1.803244 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134021 2.092750 0.762629 2 1 0 -1.807024 2.638552 1.389770 3 6 0 0.197567 2.133279 0.601889 4 1 0 1.004909 2.466243 1.226646 5 6 0 0.499460 1.266455 -0.687591 6 1 0 0.422208 1.761640 -1.646139 7 6 0 -1.683453 1.198858 -0.422415 8 1 0 -2.325560 1.649831 -1.166105 9 6 0 1.311029 0.044062 -0.601121 10 6 0 -1.892019 -0.239666 -0.231552 11 8 0 1.125098 -1.039834 -1.101615 12 8 0 -2.592127 -0.956160 -0.919653 13 8 0 2.446099 0.319490 0.141461 14 8 0 -1.178943 -0.735954 0.837695 15 6 0 3.389532 -0.771696 0.317035 16 1 0 4.267707 -0.264199 0.730093 17 1 0 2.963683 -1.493920 1.020009 18 1 0 3.604477 -1.246683 -0.646099 19 6 0 -1.188880 -2.179497 0.984592 20 1 0 -0.749284 -2.315847 1.976481 21 1 0 -2.212976 -2.562495 0.920606 22 1 0 -0.564438 -2.600728 0.190845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3023553 0.7558810 0.5838629 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.7972711769 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999619 0.006719 -0.004864 -0.026313 Ang= 3.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126382528219 A.U. after 15 cycles NFock= 14 Conv=0.90D-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 0.006845605 -0.014171012 0.056248535 2 1 -0.000145543 -0.003305392 -0.002378539 3 6 -0.003307490 -0.038653355 0.041823035 4 1 0.001158428 0.003703077 0.002178229 5 6 0.075376246 0.034471962 -0.046426335 6 1 -0.003698553 0.001111057 -0.000768886 7 6 -0.073898723 0.016130375 -0.049661697 8 1 -0.006187554 0.003949084 0.001161308 9 6 0.000431730 0.000357271 -0.002398662 10 6 0.003059682 -0.002865665 0.004512093 11 8 -0.000415589 -0.000148225 0.000147510 12 8 -0.002502911 0.001272051 -0.003472851 13 8 0.001520785 -0.000142401 0.000799579 14 8 0.001918597 0.002391639 -0.001340402 15 6 0.000573201 0.000020492 0.000164431 16 1 0.000078579 0.000035028 0.000025599 17 1 -0.000121313 -0.000061522 -0.000041093 18 1 -0.000047058 -0.000013978 0.000005670 19 6 0.000319413 -0.001512530 -0.001095605 20 1 0.000291394 -0.000918038 -0.000262386 21 1 -0.000103965 -0.000337100 -0.000355507 22 1 -0.001144962 -0.001312818 0.001135974 ------------------------------------------------------------------- Cartesian Forces: Max 0.075376246 RMS 0.019098460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058960228 RMS 0.009975569 Search for a local minimum. Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.75D-03 DEPred=-6.51D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.33D-01 DXNew= 8.4853D-01 1.5998D+00 Trust test= 1.04D+00 RLast= 5.33D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00673 0.00713 0.00958 0.00981 0.00986 Eigenvalues --- 0.01183 0.01318 0.01985 0.01998 0.02299 Eigenvalues --- 0.02731 0.03281 0.03565 0.05249 0.07603 Eigenvalues --- 0.07953 0.09288 0.10268 0.10337 0.10917 Eigenvalues --- 0.10988 0.11141 0.15163 0.15574 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16174 Eigenvalues --- 0.24329 0.24990 0.24996 0.25000 0.25034 Eigenvalues --- 0.25227 0.31698 0.32133 0.32289 0.33447 Eigenvalues --- 0.34221 0.34246 0.34246 0.34301 0.34321 Eigenvalues --- 0.34340 0.37760 0.37840 0.37980 0.38354 Eigenvalues --- 0.49732 0.50453 1.01570 1.020881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.44486487D-03 EMin= 6.73248018D-03 Quartic linear search produced a step of 0.52005. Iteration 1 RMS(Cart)= 0.09546432 RMS(Int)= 0.00556392 Iteration 2 RMS(Cart)= 0.00675022 RMS(Int)= 0.00137018 Iteration 3 RMS(Cart)= 0.00004321 RMS(Int)= 0.00137004 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00137004 Iteration 1 RMS(Cart)= 0.00010593 RMS(Int)= 0.00004247 Iteration 2 RMS(Cart)= 0.00003036 RMS(Int)= 0.00004652 Iteration 3 RMS(Cart)= 0.00001349 RMS(Int)= 0.00004994 Iteration 4 RMS(Cart)= 0.00000584 RMS(Int)= 0.00005162 Iteration 5 RMS(Cart)= 0.00000249 RMS(Int)= 0.00005237 Iteration 6 RMS(Cart)= 0.00000106 RMS(Int)= 0.00005269 Iteration 7 RMS(Cart)= 0.00000045 RMS(Int)= 0.00005283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02133 -0.00016 0.00116 -0.00068 0.00048 2.02181 R2 2.53576 -0.01412 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.05782 0.00000 0.00000 0.00000 2.99105 R4 2.02914 -0.00150 -0.00027 -0.00531 -0.00558 2.02355 R5 2.99108 -0.05896 0.00000 0.00000 0.00000 2.99108 R6 2.04404 -0.00005 -0.00005 -0.00136 -0.00142 2.04263 R7 4.15740 -0.05756 0.00000 0.00000 0.00000 4.15740 R8 2.77755 -0.00111 0.01048 -0.00936 0.00112 2.77867 R9 2.04296 -0.00054 -0.00204 -0.00305 -0.00510 2.03786 R10 2.77042 0.00357 -0.00947 0.01664 0.00717 2.77758 R11 2.28328 0.00013 0.00095 0.00001 0.00097 2.28425 R12 2.61553 -0.00218 0.00367 -0.00703 -0.00336 2.61217 R13 2.29662 -0.00434 0.00405 -0.00676 -0.00271 2.29391 R14 2.60348 0.00164 -0.00429 0.00586 0.00157 2.60505 R15 2.74601 -0.00029 -0.00043 -0.00100 -0.00143 2.74458 R16 2.74205 0.00403 -0.00852 0.01707 0.00855 2.75060 R17 2.06954 -0.00006 -0.00002 -0.00025 -0.00027 2.06927 R18 2.06761 0.00001 0.00006 0.00004 0.00010 2.06771 R19 2.06961 0.00002 -0.00010 0.00013 0.00002 2.06963 R20 2.06636 0.00036 0.00018 0.00146 0.00164 2.06800 R21 2.06971 -0.00005 0.00055 -0.00029 0.00025 2.06996 R22 2.06784 0.00194 -0.00205 0.00853 0.00648 2.07433 A1 2.31745 0.00031 -0.01206 0.00778 -0.00544 2.31201 A2 2.10451 0.00150 0.01018 0.00577 0.01475 2.11927 A3 1.84610 -0.00137 0.00000 0.00000 0.00000 1.84610 A4 2.32648 0.00095 0.00833 0.00011 0.00479 2.33126 A5 1.84452 -0.00273 0.00000 0.00000 0.00000 1.84452 A6 2.09488 0.00237 0.00752 0.00325 0.00704 2.10192 A7 2.04611 0.00174 -0.00715 -0.00446 -0.01196 2.03415 A8 1.29676 0.00273 0.00000 0.00000 0.00000 1.29676 A9 2.10929 -0.00268 -0.01220 -0.01226 -0.02657 2.08273 A10 1.62083 0.00236 0.02093 0.05130 0.07283 1.69367 A11 2.06270 0.00050 0.01864 0.00495 0.02499 2.08769 A12 2.11206 -0.00346 -0.02474 -0.02522 -0.05100 2.06106 A13 1.29580 0.00136 0.00000 0.00000 0.00000 1.29580 A14 2.07788 -0.00280 -0.00069 -0.01592 -0.02460 2.05328 A15 2.10141 0.00103 -0.00022 0.00134 -0.00113 2.10028 A16 2.08702 -0.00515 -0.07224 -0.06902 -0.14046 1.94656 A17 1.75890 0.00253 -0.02008 0.03729 0.01751 1.77642 A18 1.99806 0.00222 0.04990 0.02673 0.07246 2.07052 A19 2.26104 0.00043 -0.00223 0.00355 0.00077 2.26181 A20 1.89535 -0.00008 0.00523 -0.00059 0.00409 1.89943 A21 2.12581 -0.00034 -0.00351 0.00020 -0.00387 2.12194 A22 2.19781 0.00112 0.01285 0.00395 0.01585 2.21366 A23 1.96154 0.00016 -0.01950 0.00484 -0.01561 1.94593 A24 2.12376 -0.00127 0.00912 -0.00881 -0.00064 2.12312 A25 2.03513 -0.00076 -0.00057 -0.00426 -0.00484 2.03030 A26 2.01905 0.00224 -0.00100 0.01301 0.01201 2.03106 A27 1.79077 -0.00017 0.00059 -0.00192 -0.00133 1.78944 A28 1.89717 0.00023 -0.00081 0.00246 0.00164 1.89881 A29 1.92500 0.00005 0.00025 0.00045 0.00070 1.92570 A30 1.95590 -0.00006 0.00037 -0.00079 -0.00042 1.95548 A31 1.95551 -0.00002 -0.00002 -0.00048 -0.00050 1.95501 A32 1.93385 -0.00003 -0.00033 0.00028 -0.00006 1.93379 A33 1.78557 0.00104 -0.00029 0.00866 0.00831 1.79388 A34 1.92663 0.00017 0.00679 -0.00015 0.00662 1.93325 A35 1.88138 0.00105 -0.01671 0.01336 -0.00337 1.87801 A36 1.96632 -0.00100 0.00356 -0.01104 -0.00754 1.95878 A37 1.96121 -0.00065 0.00088 -0.00546 -0.00465 1.95656 A38 1.93542 -0.00038 0.00466 -0.00318 0.00149 1.93691 D1 0.39976 -0.00212 -0.05928 -0.10566 -0.16497 0.23478 D2 -2.94849 0.00150 0.01102 -0.08546 -0.07470 -3.02319 D3 -2.93369 0.00082 -0.07047 -0.02020 -0.09123 -3.02492 D4 0.00124 0.00444 -0.00018 0.00000 -0.00096 0.00029 D5 2.97741 -0.00080 -0.01186 0.07311 0.06194 3.03934 D6 0.96217 0.00431 0.07083 0.15137 0.21980 1.18197 D7 -1.67521 0.00272 -0.03556 0.11698 0.08295 -1.59227 D8 -0.00090 -0.00319 0.00013 0.00000 0.00069 -0.00021 D9 -2.01613 0.00192 0.08282 0.07826 0.15855 -1.85758 D10 1.62967 0.00033 -0.02357 0.04387 0.02170 1.65137 D11 1.48355 0.00049 0.02726 0.06154 0.08891 1.57246 D12 -0.00089 -0.00319 0.00013 0.00000 0.00069 -0.00021 D13 -2.04461 -0.00063 0.02935 0.02926 0.05872 -1.98589 D14 -1.83140 0.00343 0.08668 0.07811 0.16453 -1.66686 D15 2.96734 -0.00025 0.05955 0.01656 0.07631 3.04366 D16 0.92363 0.00231 0.08877 0.04582 0.13435 1.05798 D17 0.00076 0.00271 -0.00011 0.00000 -0.00058 0.00018 D18 2.00507 0.00041 -0.00068 -0.01500 -0.01498 1.99008 D19 -2.07247 0.00211 -0.00403 0.00671 0.00432 -2.06815 D20 -2.05014 0.00183 0.01371 0.01958 0.03160 -2.01854 D21 -0.04583 -0.00047 0.01314 0.00458 0.01720 -0.02863 D22 2.15982 0.00123 0.00979 0.02629 0.03651 2.19633 D23 2.04122 0.00107 -0.01495 -0.01405 -0.02935 2.01187 D24 -2.23766 -0.00123 -0.01552 -0.02905 -0.04375 -2.28141 D25 -0.03201 0.00047 -0.01887 -0.00734 -0.02444 -0.05645 D26 2.36643 0.00043 0.01087 -0.03356 -0.02147 2.34496 D27 -0.82320 0.00057 -0.01631 0.04291 0.02783 -0.79537 D28 -1.16529 -0.00044 0.00753 -0.06821 -0.06096 -1.22625 D29 1.92826 -0.00030 -0.01965 0.00826 -0.01165 1.91660 D30 0.80433 0.00050 0.03410 -0.01131 0.02183 0.82615 D31 -2.38531 0.00064 0.00692 0.06515 0.07113 -2.31418 D32 2.80789 -0.00083 0.01449 0.06141 0.07766 2.88555 D33 -0.34666 0.00053 0.06250 0.05905 0.12348 -0.22317 D34 -2.11483 0.00223 0.00330 0.08236 0.08732 -2.02751 D35 1.01380 0.00359 0.05130 0.07999 0.13315 1.14695 D36 0.14885 -0.00099 -0.07005 0.03978 -0.03396 0.11489 D37 -3.00570 0.00037 -0.02205 0.03741 0.01186 -2.99384 D38 -3.12344 -0.00016 0.01601 -0.04202 -0.02596 3.13379 D39 -0.02543 -0.00001 -0.00865 0.02746 0.01876 -0.00667 D40 -3.00268 -0.00047 0.02976 0.02893 0.05901 -2.94367 D41 0.12658 0.00084 0.07579 0.02678 0.10224 0.22882 D42 2.93751 -0.00003 0.00025 -0.00265 -0.00241 2.93511 D43 -1.27187 -0.00009 0.00061 -0.00345 -0.00284 -1.27471 D44 0.85153 0.00006 -0.00017 -0.00125 -0.00142 0.85012 D45 -2.95149 0.00039 -0.00421 0.02683 0.02264 -2.92885 D46 -0.85503 -0.00011 0.00287 0.01872 0.02165 -0.83338 D47 1.26125 0.00018 0.00225 0.02316 0.02533 1.28659 Item Value Threshold Converged? Maximum Force 0.004337 0.000450 NO RMS Force 0.001365 0.000300 NO Maximum Displacement 0.366647 0.001800 NO RMS Displacement 0.097407 0.001200 NO Predicted change in Energy=-2.817878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670162 1.867393 -0.866849 2 1 0 1.339580 2.276695 -1.594192 3 6 0 -0.664182 1.917420 -0.734070 4 1 0 -1.460340 2.211754 -1.386872 5 6 0 -0.980449 1.246804 0.664334 6 1 0 -1.003363 1.904853 1.521548 7 6 0 1.207133 1.164704 0.445834 8 1 0 1.701474 1.783165 1.177997 9 6 0 -1.720521 -0.023192 0.703200 10 6 0 1.456365 -0.283736 0.463678 11 8 0 -1.498947 -1.024681 1.342775 12 8 0 2.087404 -0.903369 1.295160 13 8 0 -2.799952 0.062989 -0.155960 14 8 0 0.907398 -0.904319 -0.638076 15 6 0 -3.642774 -1.115941 -0.251649 16 1 0 -4.516097 -0.740107 -0.794886 17 1 0 -3.108534 -1.886346 -0.815833 18 1 0 -3.905667 -1.477985 0.747989 19 6 0 0.864887 -2.358912 -0.606525 20 1 0 0.612591 -2.616221 -1.639829 21 1 0 1.833767 -2.769270 -0.302016 22 1 0 0.075093 -2.652740 0.096901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069896 0.000000 3 C 1.341867 2.209967 0.000000 4 H 2.219921 2.808337 1.070818 0.000000 5 C 2.335416 3.397669 1.582809 2.317082 0.000000 6 H 2.916596 3.916055 2.281012 2.960055 1.080911 7 C 1.582797 2.327181 2.336788 3.401550 2.200000 8 H 2.291744 2.838938 3.044725 4.093813 2.782848 9 C 3.428517 4.464494 2.635825 3.071006 1.470411 10 C 2.648731 3.286986 3.282744 4.261358 2.884593 11 O 4.236929 5.251866 3.696766 4.234026 2.426679 12 O 3.789457 4.361239 4.432364 5.429897 3.799067 13 O 3.975289 4.909657 2.886977 2.815474 2.320537 14 O 2.791238 3.349596 3.231299 3.984569 3.144451 15 C 5.280167 6.175455 4.278553 4.138272 3.675536 16 H 5.805300 6.635430 4.680106 4.289706 4.310214 17 H 5.326510 6.141863 4.522187 4.453881 4.066482 18 H 5.893850 6.862656 4.922652 4.914410 3.998547 19 C 4.238790 4.763368 4.543274 5.187158 4.245178 20 H 4.550122 4.946839 4.796296 5.260264 4.771783 21 H 4.813695 5.232179 5.328366 6.069486 4.998250 22 H 4.659885 5.362654 4.703552 5.312480 4.079534 6 7 8 9 10 6 H 0.000000 7 C 2.567348 0.000000 8 H 2.729281 1.078391 0.000000 9 C 2.213903 3.169936 3.898513 0.000000 10 C 3.458218 1.469835 2.200547 3.196538 0.000000 11 O 2.976530 3.594549 4.260733 1.208773 3.171069 12 O 4.182129 2.402740 2.716640 3.952900 1.213885 13 O 3.071519 4.199127 5.000127 1.382300 4.315136 14 O 4.025721 2.354901 3.339348 3.079182 1.378532 15 C 4.385876 5.404574 6.245773 2.408504 5.215886 16 H 4.970008 6.158170 6.994094 3.251688 6.120667 17 H 4.926285 5.433756 6.369996 2.775857 5.004380 18 H 4.523865 5.763318 6.500771 2.625508 5.500768 19 C 5.118470 3.693300 4.587068 3.722270 2.408638 20 H 5.748541 4.358769 5.336704 4.202023 3.252259 21 H 5.763863 4.053160 4.788800 4.602647 2.628041 22 H 4.895338 3.997018 4.846765 3.241350 2.766698 11 12 13 14 15 11 O 0.000000 12 O 3.588718 0.000000 13 O 2.263149 5.189011 0.000000 14 O 3.119095 2.264909 3.861679 0.000000 15 C 2.673296 5.939086 1.452370 4.571452 0.000000 16 H 3.708608 6.928288 1.999586 5.428246 1.095012 17 H 2.827159 5.693883 2.081000 4.138078 1.094184 18 H 2.520229 6.045368 2.101031 5.041415 1.095201 19 C 3.341804 2.688783 4.415841 1.455556 4.689341 20 H 3.985916 3.704470 4.585355 2.005251 4.720807 21 H 4.105595 2.469188 5.432713 2.109298 5.720885 22 H 2.584643 2.923272 3.962954 2.071207 4.038041 16 17 18 19 20 16 H 0.000000 17 H 1.815361 0.000000 18 H 1.815917 1.802142 0.000000 19 C 5.622366 4.006895 5.036757 0.000000 20 H 5.526045 3.880524 5.235639 1.094340 0.000000 21 H 6.684399 5.046772 5.975870 1.095376 1.817811 22 H 5.052967 3.399401 4.201239 1.097687 1.818370 21 22 21 H 0.000000 22 H 1.807110 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094189 2.058817 0.812589 2 1 0 -1.750621 2.523476 1.518185 3 6 0 0.232596 2.131199 0.625479 4 1 0 1.041179 2.513900 1.214022 5 6 0 0.521317 1.326886 -0.706814 6 1 0 0.494244 1.892028 -1.627820 7 6 0 -1.653841 1.208221 -0.399238 8 1 0 -2.192080 1.732925 -1.172486 9 6 0 1.298796 0.080536 -0.641633 10 6 0 -1.858323 -0.240417 -0.257644 11 8 0 1.086649 -0.988055 -1.165311 12 8 0 -2.497981 -0.960680 -0.996275 13 8 0 2.403923 0.285650 0.162963 14 8 0 -1.252742 -0.727071 0.881123 15 6 0 3.285833 -0.853276 0.348603 16 1 0 4.165194 -0.398902 0.816918 17 1 0 2.795554 -1.574773 1.009139 18 1 0 3.525343 -1.310574 -0.617306 19 6 0 -1.166075 -2.175271 0.998807 20 1 0 -0.870510 -2.316066 2.043028 21 1 0 -2.131606 -2.641609 0.774921 22 1 0 -0.392170 -2.519335 0.300517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2705556 0.7748636 0.6011184 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5375893459 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.007774 0.003665 0.004256 Ang= -1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129564767715 A.U. after 16 cycles NFock= 15 Conv=0.23D-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 0.004337156 -0.015708589 0.049949123 2 1 0.000181859 -0.002554452 -0.000664728 3 6 0.001556251 -0.030256991 0.042672332 4 1 0.000579919 0.001849236 0.000633237 5 6 0.075210591 0.026595381 -0.049675503 6 1 -0.002672615 -0.001022061 -0.000335657 7 6 -0.084550207 0.017931917 -0.041729553 8 1 -0.000885490 -0.000448385 0.000188317 9 6 0.003495171 0.000626270 -0.003259541 10 6 0.007880423 -0.000175741 0.002293121 11 8 -0.000754423 0.000202845 0.001308154 12 8 -0.003593871 0.002215278 -0.002028160 13 8 0.000432177 0.000465019 0.001238856 14 8 -0.001172389 -0.000446799 -0.001031144 15 6 -0.000408008 -0.000186951 -0.000157641 16 1 -0.000137840 -0.000080616 -0.000077973 17 1 -0.000032216 0.000041667 -0.000001688 18 1 -0.000062639 -0.000078626 0.000028729 19 6 0.000075355 0.000350300 0.000268742 20 1 0.000413937 0.000365154 0.000221809 21 1 -0.000081259 0.000591782 -0.000031301 22 1 0.000188118 -0.000275640 0.000190470 ------------------------------------------------------------------- Cartesian Forces: Max 0.084550207 RMS 0.018943231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060098682 RMS 0.009727038 Search for a local minimum. Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -3.18D-03 DEPred=-2.82D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-01 DXNew= 1.4270D+00 1.6601D+00 Trust test= 1.13D+00 RLast= 5.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00638 0.00712 0.00793 0.00972 0.00981 Eigenvalues --- 0.01207 0.01276 0.01994 0.02055 0.02373 Eigenvalues --- 0.02746 0.03302 0.03614 0.04946 0.07517 Eigenvalues --- 0.08691 0.09259 0.10256 0.10299 0.10920 Eigenvalues --- 0.10949 0.11245 0.15601 0.15846 0.15995 Eigenvalues --- 0.16000 0.16000 0.16001 0.16055 0.16180 Eigenvalues --- 0.24428 0.24977 0.25000 0.25001 0.25057 Eigenvalues --- 0.25633 0.31957 0.32273 0.32391 0.33582 Eigenvalues --- 0.34222 0.34246 0.34248 0.34282 0.34321 Eigenvalues --- 0.34360 0.37765 0.37842 0.37983 0.38809 Eigenvalues --- 0.49719 0.50436 1.01565 1.016731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00001 RFO step: Lambda=-1.81700118D-03 EMin= 6.38078444D-03 Quartic linear search produced a step of 0.32973. Iteration 1 RMS(Cart)= 0.07308324 RMS(Int)= 0.00176420 Iteration 2 RMS(Cart)= 0.00236503 RMS(Int)= 0.00068356 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00068356 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068356 Iteration 1 RMS(Cart)= 0.00004511 RMS(Int)= 0.00001398 Iteration 2 RMS(Cart)= 0.00001209 RMS(Int)= 0.00001544 Iteration 3 RMS(Cart)= 0.00000475 RMS(Int)= 0.00001671 Iteration 4 RMS(Cart)= 0.00000202 RMS(Int)= 0.00001732 Iteration 5 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02181 -0.00041 0.00016 -0.00130 -0.00114 2.02067 R2 2.53576 -0.01750 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.05472 0.00000 0.00000 0.00000 2.99105 R4 2.02355 -0.00031 -0.00184 -0.00177 -0.00361 2.01994 R5 2.99108 -0.05515 0.00000 0.00000 0.00000 2.99108 R6 2.04263 -0.00083 -0.00047 -0.00206 -0.00253 2.04010 R7 4.15740 -0.06010 0.00000 0.00000 0.00000 4.15740 R8 2.77867 -0.00215 0.00037 -0.00365 -0.00328 2.77540 R9 2.03786 -0.00054 -0.00168 -0.00163 -0.00331 2.03455 R10 2.77758 -0.00196 0.00236 -0.00744 -0.00507 2.77251 R11 2.28425 0.00039 0.00032 0.00074 0.00106 2.28531 R12 2.61217 -0.00047 -0.00111 -0.00071 -0.00182 2.61035 R13 2.29391 -0.00439 -0.00089 -0.00514 -0.00603 2.28788 R14 2.60505 0.00027 0.00052 -0.00025 0.00026 2.60531 R15 2.74458 0.00063 -0.00047 0.00194 0.00147 2.74605 R16 2.75060 -0.00103 0.00282 -0.00440 -0.00158 2.74902 R17 2.06927 0.00012 -0.00009 0.00042 0.00034 2.06961 R18 2.06771 -0.00004 0.00003 -0.00015 -0.00012 2.06759 R19 2.06963 0.00007 0.00001 0.00021 0.00021 2.06984 R20 2.06800 -0.00039 0.00054 -0.00130 -0.00076 2.06724 R21 2.06996 -0.00030 0.00008 -0.00103 -0.00095 2.06901 R22 2.07433 0.00006 0.00214 0.00031 0.00244 2.07677 A1 2.31201 0.00130 -0.00179 0.00693 0.00360 2.31561 A2 2.11927 0.00026 0.00486 -0.00187 0.00145 2.12072 A3 1.84610 -0.00138 0.00000 0.00000 0.00000 1.84610 A4 2.33126 0.00106 0.00158 -0.00127 -0.00105 2.33022 A5 1.84452 -0.00307 0.00000 0.00000 0.00000 1.84452 A6 2.10192 0.00219 0.00232 0.00438 0.00535 2.10727 A7 2.03415 0.00156 -0.00394 0.00500 0.00049 2.03465 A8 1.29676 0.00285 0.00000 0.00000 0.00000 1.29676 A9 2.08273 -0.00193 -0.00876 -0.00926 -0.01918 2.06355 A10 1.69367 0.00149 0.02402 0.03831 0.06253 1.75619 A11 2.08769 -0.00012 0.00824 -0.00197 0.00706 2.09475 A12 2.06106 -0.00259 -0.01682 -0.02376 -0.04117 2.01989 A13 1.29580 0.00161 0.00000 0.00000 0.00000 1.29581 A14 2.05328 -0.00116 -0.00811 -0.00702 -0.01780 2.03548 A15 2.10028 0.00158 -0.00037 0.00572 0.00461 2.10489 A16 1.94656 -0.00217 -0.04631 -0.03622 -0.08279 1.86377 A17 1.77642 0.00263 0.00578 0.04208 0.04791 1.82433 A18 2.07052 -0.00104 0.02389 -0.00132 0.02313 2.09365 A19 2.26181 0.00015 0.00025 0.00083 -0.00151 2.26030 A20 1.89943 -0.00032 0.00135 -0.00016 -0.00141 1.89803 A21 2.12194 0.00017 -0.00128 -0.00052 -0.00440 2.11754 A22 2.21366 -0.00055 0.00523 0.00110 0.00583 2.21948 A23 1.94593 0.00052 -0.00515 -0.00148 -0.00712 1.93881 A24 2.12312 0.00004 -0.00021 0.00231 0.00160 2.12473 A25 2.03030 0.00089 -0.00159 0.00411 0.00251 2.03281 A26 2.03106 -0.00251 0.00396 -0.01220 -0.00824 2.02282 A27 1.78944 0.00018 -0.00044 0.00161 0.00117 1.79061 A28 1.89881 -0.00006 0.00054 -0.00076 -0.00022 1.89859 A29 1.92570 0.00011 0.00023 0.00110 0.00133 1.92702 A30 1.95548 -0.00010 -0.00014 -0.00083 -0.00097 1.95451 A31 1.95501 -0.00008 -0.00016 -0.00046 -0.00063 1.95438 A32 1.93379 -0.00004 -0.00002 -0.00048 -0.00050 1.93330 A33 1.79388 -0.00036 0.00274 -0.00219 0.00055 1.79443 A34 1.93325 -0.00100 0.00218 -0.00648 -0.00430 1.92895 A35 1.87801 0.00073 -0.00111 0.00245 0.00133 1.87935 A36 1.95878 0.00014 -0.00249 0.00002 -0.00247 1.95631 A37 1.95656 0.00042 -0.00153 0.00481 0.00328 1.95983 A38 1.93691 0.00003 0.00049 0.00101 0.00150 1.93841 D1 0.23478 -0.00097 -0.05440 -0.08425 -0.13854 0.09624 D2 -3.02319 0.00095 -0.02463 -0.05109 -0.07592 -3.09911 D3 -3.02492 0.00080 -0.03008 -0.03316 -0.06324 -3.08816 D4 0.00029 0.00272 -0.00032 0.00000 -0.00062 -0.00033 D5 3.03934 -0.00032 0.02042 0.04485 0.06557 3.10491 D6 1.18197 0.00125 0.07247 0.08507 0.15667 1.33864 D7 -1.59227 0.00332 0.02735 0.09326 0.12114 -1.47113 D8 -0.00021 -0.00195 0.00023 0.00000 0.00044 0.00024 D9 -1.85758 -0.00039 0.05228 0.04022 0.09154 -1.76604 D10 1.65137 0.00169 0.00715 0.04841 0.05601 1.70738 D11 1.57246 0.00074 0.02932 0.04276 0.07212 1.64458 D12 -0.00021 -0.00195 0.00023 0.00000 0.00044 0.00024 D13 -1.98589 -0.00048 0.01936 0.02674 0.04605 -1.93983 D14 -1.66686 0.00232 0.05425 0.07019 0.12449 -1.54237 D15 3.04366 -0.00037 0.02516 0.02744 0.05282 3.09647 D16 1.05798 0.00110 0.04430 0.05418 0.09842 1.15640 D17 0.00018 0.00166 -0.00019 0.00000 -0.00038 -0.00020 D18 1.99008 0.00119 -0.00494 -0.00279 -0.00660 1.98348 D19 -2.06815 0.00043 0.00142 0.00278 0.00412 -2.06403 D20 -2.01854 0.00040 0.01042 0.00448 0.01397 -2.00457 D21 -0.02863 -0.00007 0.00567 0.00170 0.00774 -0.02089 D22 2.19633 -0.00083 0.01204 0.00726 0.01846 2.21479 D23 2.01187 0.00092 -0.00968 -0.00911 -0.01882 1.99305 D24 -2.28141 0.00045 -0.01442 -0.01189 -0.02505 -2.30646 D25 -0.05645 -0.00031 -0.00806 -0.00633 -0.01433 -0.07078 D26 2.34496 0.00139 -0.00708 0.06475 0.05837 2.40333 D27 -0.79537 0.00008 0.00918 -0.08360 -0.07362 -0.86899 D28 -1.22625 0.00051 -0.02010 0.04983 0.02951 -1.19674 D29 1.91660 -0.00080 -0.00384 -0.09852 -0.10248 1.81412 D30 0.82615 0.00019 0.00720 0.08214 0.08869 0.91484 D31 -2.31418 -0.00112 0.02345 -0.06622 -0.04330 -2.35748 D32 2.88555 -0.00124 0.02561 0.04796 0.07378 2.95933 D33 -0.22317 -0.00170 0.04072 -0.01923 0.02170 -0.20147 D34 -2.02751 0.00223 0.02879 0.07184 0.10094 -1.92657 D35 1.14695 0.00177 0.04390 0.00465 0.04886 1.19581 D36 0.11489 0.00087 -0.01120 0.05738 0.04566 0.16055 D37 -2.99384 0.00041 0.00391 -0.00981 -0.00642 -3.00026 D38 3.13379 0.00063 -0.00856 0.07101 0.06231 -3.08709 D39 -0.00667 -0.00055 0.00619 -0.06318 -0.05685 -0.06352 D40 -2.94367 -0.00076 0.01946 0.00160 0.02106 -2.92260 D41 0.22882 -0.00118 0.03371 -0.06155 -0.02783 0.20099 D42 2.93511 0.00004 -0.00079 0.00105 0.00026 2.93537 D43 -1.27471 -0.00001 -0.00094 0.00059 -0.00035 -1.27506 D44 0.85012 -0.00002 -0.00047 0.00019 -0.00027 0.84984 D45 -2.92885 0.00044 0.00747 0.01157 0.01903 -2.90981 D46 -0.83338 -0.00008 0.00714 0.00724 0.01439 -0.81900 D47 1.28659 -0.00018 0.00835 0.00612 0.01448 1.30106 Item Value Threshold Converged? Maximum Force 0.004388 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.351165 0.001800 NO RMS Displacement 0.072523 0.001200 NO Predicted change in Energy=-1.241283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668824 1.838725 -0.868006 2 1 0 1.346442 2.177367 -1.622688 3 6 0 -0.664769 1.917068 -0.741522 4 1 0 -1.445301 2.268933 -1.381462 5 6 0 -1.001017 1.260756 0.659005 6 1 0 -1.082091 1.932536 1.500206 7 6 0 1.185426 1.133066 0.451242 8 1 0 1.607496 1.773056 1.207166 9 6 0 -1.716330 -0.021891 0.671380 10 6 0 1.473019 -0.305553 0.465191 11 8 0 -1.528657 -1.000847 1.356155 12 8 0 2.031357 -0.931406 1.338317 13 8 0 -2.821983 0.078395 -0.150546 14 8 0 0.995291 -0.917933 -0.673887 15 6 0 -3.694458 -1.082302 -0.207121 16 1 0 -4.577416 -0.692351 -0.724580 17 1 0 -3.197031 -1.869199 -0.781979 18 1 0 -3.932334 -1.430982 0.803596 19 6 0 0.966009 -2.372141 -0.648867 20 1 0 0.798420 -2.629518 -1.698805 21 1 0 1.915259 -2.768747 -0.274196 22 1 0 0.128869 -2.678075 -0.005938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069294 0.000000 3 C 1.341867 2.211148 0.000000 4 H 2.217711 2.803640 1.068906 0.000000 5 C 2.335418 3.399538 1.582809 2.318903 0.000000 6 H 2.946681 3.963607 2.280294 2.923883 1.079574 7 C 1.582797 2.327590 2.336785 3.401429 2.200000 8 H 2.278542 2.870486 2.996884 4.033169 2.714272 9 C 3.394195 4.413621 2.619473 3.087959 1.468676 10 C 2.649919 3.246560 3.311546 4.307516 2.934576 11 O 4.223622 5.219267 3.696050 4.265320 2.424721 12 O 3.794467 4.347543 4.439440 5.452202 3.802937 13 O 3.974826 4.893735 2.895435 2.865111 2.317168 14 O 2.782701 3.256442 3.285971 4.075937 3.241686 15 C 5.292202 6.167653 4.296606 4.203399 3.673516 16 H 5.826659 6.643340 4.702995 4.360142 4.303436 17 H 5.357325 6.142038 4.555196 4.533439 4.086016 18 H 5.886926 6.839043 4.926846 4.964794 3.982333 19 C 4.227024 4.668092 4.589699 5.281162 4.333320 20 H 4.546671 4.838622 4.871217 5.397203 4.891980 21 H 4.809886 5.158103 5.369525 6.156104 5.060871 22 H 4.629923 5.260388 4.720835 5.370564 4.151286 6 7 8 9 10 6 H 0.000000 7 C 2.623186 0.000000 8 H 2.710200 1.076638 0.000000 9 C 2.215625 3.130906 3.815327 0.000000 10 C 3.550899 1.467150 2.211159 3.208570 0.000000 11 O 2.970674 3.569132 4.189534 1.209336 3.207384 12 O 4.233430 2.400947 2.740615 3.913717 1.210695 13 O 3.031508 4.187338 4.933106 1.381336 4.355868 14 O 4.143352 2.347055 3.339847 3.156821 1.378671 15 C 4.339202 5.399496 6.185789 2.410233 5.268601 16 H 4.904793 6.158332 6.932749 3.253311 6.178424 17 H 4.912690 5.453472 6.348716 2.777998 5.080333 18 H 4.463452 5.734977 6.412366 2.629390 5.531631 19 C 5.229098 3.680334 4.586831 3.802850 2.401868 20 H 5.880673 4.350806 5.336846 4.329140 3.246348 21 H 5.851040 4.035228 4.787183 4.650566 2.609520 22 H 4.999262 3.981221 4.844638 3.304365 2.767230 11 12 13 14 15 11 O 0.000000 12 O 3.560736 0.000000 13 O 2.260001 5.176033 0.000000 14 O 3.240101 2.263311 3.979715 0.000000 15 C 2.672295 5.932631 1.453146 4.715785 0.000000 16 H 3.703992 6.927379 2.001277 5.577501 1.095190 17 H 2.847652 5.719366 2.081464 4.300250 1.094122 18 H 2.503597 6.008420 2.102734 5.169880 1.095314 19 C 3.481942 2.675739 4.538980 1.454718 4.855798 20 H 4.171407 3.691588 4.778829 2.004679 4.980456 21 H 4.200485 2.447345 5.528378 2.105138 5.858115 22 H 2.723193 2.911586 4.040614 2.072423 4.147866 16 17 18 19 20 16 H 0.000000 17 H 1.814863 0.000000 18 H 1.815773 1.801875 0.000000 19 C 5.792840 4.195423 5.195113 0.000000 20 H 5.796666 4.169206 5.484389 1.093937 0.000000 21 H 6.831478 5.215605 6.094718 1.094874 1.815551 22 H 5.158358 3.509719 4.324807 1.098980 1.821113 21 22 21 H 0.000000 22 H 1.808694 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023342 2.073518 0.804068 2 1 0 -1.680986 2.495023 1.534292 3 6 0 0.307997 2.121685 0.643370 4 1 0 1.105768 2.526159 1.228625 5 6 0 0.607146 1.323516 -0.690317 6 1 0 0.677353 1.906138 -1.596464 7 6 0 -1.575584 1.245338 -0.426539 8 1 0 -2.006890 1.811346 -1.234474 9 6 0 1.308295 0.037098 -0.587703 10 6 0 -1.878753 -0.183588 -0.289465 11 8 0 1.095558 -1.003322 -1.166288 12 8 0 -2.462314 -0.886945 -1.083522 13 8 0 2.432305 0.205453 0.197374 14 8 0 -1.383304 -0.684282 0.895680 15 6 0 3.293350 -0.954714 0.353089 16 1 0 4.191301 -0.525984 0.810598 17 1 0 2.799976 -1.673342 1.014344 18 1 0 3.505788 -1.406351 -0.621902 19 6 0 -1.370093 -2.133880 1.016904 20 1 0 -1.182812 -2.286408 2.083843 21 1 0 -2.331330 -2.554013 0.703437 22 1 0 -0.550228 -2.513636 0.391313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2646846 0.7575891 0.5946396 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.2886416450 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 -0.001675 0.009773 0.018820 Ang= -2.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130350759952 A.U. after 15 cycles NFock= 14 Conv=0.81D-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 0.001648400 -0.019502108 0.045913097 2 1 0.000267961 -0.000920643 0.000033662 3 6 0.004492978 -0.024676437 0.043104429 4 1 -0.000166963 0.000844983 -0.000181070 5 6 0.079555653 0.021437832 -0.055003011 6 1 -0.001591829 -0.001851858 0.000411155 7 6 -0.086818388 0.023784670 -0.040045115 8 1 0.001798431 -0.001230258 0.000726813 9 6 -0.004447187 0.002548731 0.009055752 10 6 0.001209208 0.002159573 0.003147134 11 8 0.002458393 -0.001246049 -0.002886101 12 8 0.000709244 0.000170221 0.000092942 13 8 0.000972015 -0.000587967 -0.002204984 14 8 -0.001035762 -0.000616144 -0.001509374 15 6 0.000066035 -0.000255936 -0.000536892 16 1 0.000074750 0.000091202 0.000014052 17 1 -0.000088548 0.000035682 -0.000003880 18 1 0.000132906 0.000142018 0.000144139 19 6 -0.000383909 -0.000140913 -0.000155713 20 1 0.000040408 0.000084066 0.000087590 21 1 0.000111214 -0.000172336 0.000216903 22 1 0.000994991 -0.000098329 -0.000421528 ------------------------------------------------------------------- Cartesian Forces: Max 0.086818388 RMS 0.019331484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062524471 RMS 0.009657180 Search for a local minimum. Step number 6 out of a maximum of 117 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 5 6 DE= -7.86D-04 DEPred=-1.24D-03 R= 6.33D-01 TightC=F SS= 1.41D+00 RLast= 4.44D-01 DXNew= 2.4000D+00 1.3324D+00 Trust test= 6.33D-01 RLast= 4.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00557 0.00703 0.00737 0.00968 0.00981 Eigenvalues --- 0.01185 0.01963 0.01991 0.02410 0.02704 Eigenvalues --- 0.02962 0.03443 0.03630 0.04610 0.07390 Eigenvalues --- 0.08646 0.09207 0.10249 0.10321 0.10582 Eigenvalues --- 0.10914 0.10945 0.15802 0.15936 0.15998 Eigenvalues --- 0.16000 0.16000 0.16011 0.16045 0.16201 Eigenvalues --- 0.24335 0.24904 0.24994 0.25006 0.25019 Eigenvalues --- 0.25627 0.31898 0.32269 0.32312 0.33345 Eigenvalues --- 0.34221 0.34246 0.34253 0.34309 0.34322 Eigenvalues --- 0.34378 0.37762 0.37873 0.37978 0.38778 Eigenvalues --- 0.49796 0.50508 1.01451 1.015801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00002 Eigenvalue 55 is 1.00D+03 Eigenvector: A5 A3 R3 A1 A2 1 0.62684 -0.39801 0.37329 0.23814 0.23627 R5 A6 A4 R7 A13 1 -0.23571 -0.18353 -0.18314 -0.14439 0.13252 Eigenvalue 56 is 1.00D+03 Eigenvector: R2 R7 A8 A4 A6 1 0.60069 -0.41645 -0.33144 0.29094 0.29066 R3 A2 A1 A13 R5 1 0.19559 0.18288 0.18199 -0.14236 -0.13641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.54044360D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.78106 0.21894 Iteration 1 RMS(Cart)= 0.08191344 RMS(Int)= 0.00207273 Iteration 2 RMS(Cart)= 0.00367818 RMS(Int)= 0.00039261 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00039261 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039261 Iteration 1 RMS(Cart)= 0.00001356 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000430 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02067 -0.00015 0.00025 -0.00178 -0.00153 2.01914 R2 2.53576 -0.01940 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.05285 0.00000 0.00000 0.00000 2.99105 R4 2.01994 0.00051 0.00079 -0.00225 -0.00146 2.01848 R5 2.99108 -0.05264 0.00000 0.00000 0.00000 2.99108 R6 2.04010 -0.00071 0.00055 -0.00257 -0.00202 2.03808 R7 4.15740 -0.06252 0.00000 0.00000 0.00000 4.15740 R8 2.77540 -0.00020 0.00072 -0.00017 0.00054 2.77594 R9 2.03455 0.00048 0.00073 -0.00007 0.00066 2.03521 R10 2.77251 -0.00102 0.00111 -0.00907 -0.00796 2.76455 R11 2.28531 -0.00024 -0.00023 0.00089 0.00066 2.28597 R12 2.61035 0.00057 0.00040 -0.00004 0.00036 2.61071 R13 2.28788 0.00031 0.00132 -0.00572 -0.00440 2.28348 R14 2.60531 0.00199 -0.00006 0.00214 0.00208 2.60739 R15 2.74605 -0.00011 -0.00032 0.00170 0.00138 2.74743 R16 2.74902 0.00031 0.00035 -0.00418 -0.00383 2.74518 R17 2.06961 -0.00003 -0.00007 0.00035 0.00028 2.06989 R18 2.06759 -0.00006 0.00003 -0.00029 -0.00026 2.06733 R19 2.06984 0.00006 -0.00005 0.00034 0.00029 2.07013 R20 2.06724 -0.00011 0.00017 -0.00143 -0.00126 2.06598 R21 2.06901 0.00023 0.00021 -0.00054 -0.00033 2.06868 R22 2.07677 -0.00098 -0.00053 -0.00120 -0.00174 2.07504 A1 2.31561 0.00148 -0.00079 0.00751 0.00624 2.32185 A2 2.12072 0.00042 -0.00032 -0.00480 -0.00559 2.11512 A3 1.84610 -0.00187 0.00000 0.00000 0.00000 1.84610 A4 2.33022 0.00133 0.00023 -0.00316 -0.00346 2.32676 A5 1.84452 -0.00318 0.00000 0.00000 0.00000 1.84452 A6 2.10727 0.00187 -0.00117 0.00633 0.00463 2.11190 A7 2.03465 0.00105 -0.00011 0.01039 0.01001 2.04466 A8 1.29676 0.00288 0.00000 0.00000 0.00000 1.29676 A9 2.06355 -0.00095 0.00420 -0.01288 -0.00886 2.05468 A10 1.75619 0.00063 -0.01369 0.06593 0.05215 1.80834 A11 2.09475 -0.00047 -0.00154 -0.00512 -0.00627 2.08847 A12 2.01989 -0.00204 0.00901 -0.04862 -0.03964 1.98025 A13 1.29581 0.00217 0.00000 0.00000 0.00000 1.29580 A14 2.03548 -0.00010 0.00390 -0.01245 -0.00852 2.02697 A15 2.10489 0.00100 -0.00101 0.01055 0.00907 2.11396 A16 1.86377 -0.00046 0.01813 -0.06097 -0.04291 1.82087 A17 1.82433 0.00106 -0.01049 0.06516 0.05455 1.87889 A18 2.09365 -0.00165 -0.00506 -0.00044 -0.00511 2.08853 A19 2.26030 0.00042 0.00033 0.00531 0.00351 2.26381 A20 1.89803 -0.00059 0.00031 0.00297 0.00115 1.89918 A21 2.11754 0.00060 0.00096 0.00381 0.00264 2.12019 A22 2.21948 -0.00055 -0.00128 0.00333 0.00178 2.22126 A23 1.93881 0.00054 0.00156 -0.00615 -0.00486 1.93395 A24 2.12473 0.00004 -0.00035 0.00346 0.00283 2.12756 A25 2.03281 0.00035 -0.00055 0.00496 0.00441 2.03723 A26 2.02282 0.00014 0.00180 -0.01161 -0.00981 2.01302 A27 1.79061 -0.00015 -0.00026 0.00102 0.00076 1.79137 A28 1.89859 0.00018 0.00005 0.00010 0.00015 1.89874 A29 1.92702 -0.00037 -0.00029 -0.00040 -0.00069 1.92633 A30 1.95451 0.00004 0.00021 -0.00066 -0.00045 1.95407 A31 1.95438 0.00014 0.00014 -0.00004 0.00010 1.95448 A32 1.93330 0.00012 0.00011 0.00003 0.00014 1.93344 A33 1.79443 -0.00012 -0.00012 -0.00165 -0.00178 1.79265 A34 1.92895 0.00000 0.00094 -0.00537 -0.00443 1.92452 A35 1.87935 0.00059 -0.00029 0.00259 0.00229 1.88164 A36 1.95631 0.00000 0.00054 -0.00075 -0.00021 1.95610 A37 1.95983 0.00002 -0.00072 0.00526 0.00454 1.96437 A38 1.93841 -0.00042 -0.00033 -0.00027 -0.00060 1.93781 D1 0.09624 -0.00017 0.03033 -0.14782 -0.11757 -0.02133 D2 -3.09911 0.00034 0.01662 -0.07566 -0.05930 3.12478 D3 -3.08816 0.00061 0.01385 -0.07216 -0.05805 3.13697 D4 -0.00033 0.00112 0.00014 0.00000 0.00022 -0.00011 D5 3.10491 -0.00009 -0.01436 0.06559 0.05103 -3.12724 D6 1.33864 -0.00057 -0.03430 0.13241 0.09799 1.43663 D7 -1.47113 0.00217 -0.02652 0.14030 0.11370 -1.35742 D8 0.00024 -0.00080 -0.00010 0.00000 -0.00016 0.00008 D9 -1.76604 -0.00128 -0.02004 0.06682 0.04680 -1.71924 D10 1.70738 0.00146 -0.01226 0.07470 0.06252 1.76990 D11 1.64458 0.00105 -0.01579 0.07293 0.05722 1.70180 D12 0.00024 -0.00080 -0.00010 0.00000 -0.00016 0.00008 D13 -1.93983 0.00009 -0.01008 0.05416 0.04399 -1.89584 D14 -1.54237 0.00148 -0.02726 0.13349 0.10641 -1.43596 D15 3.09647 -0.00037 -0.01156 0.06056 0.04903 -3.13768 D16 1.15640 0.00052 -0.02155 0.11472 0.09317 1.24958 D17 -0.00020 0.00068 0.00008 0.00000 0.00013 -0.00007 D18 1.98348 0.00111 0.00145 -0.00246 -0.00086 1.98262 D19 -2.06403 -0.00049 -0.00090 0.00073 -0.00041 -2.06444 D20 -2.00457 -0.00049 -0.00306 0.00388 0.00065 -2.00392 D21 -0.02089 -0.00007 -0.00169 0.00142 -0.00034 -0.02123 D22 2.21479 -0.00166 -0.00404 0.00461 0.00011 2.21490 D23 1.99305 0.00097 0.00412 -0.00989 -0.00555 1.98749 D24 -2.30646 0.00140 0.00548 -0.01235 -0.00655 -2.31300 D25 -0.07078 -0.00020 0.00314 -0.00916 -0.00609 -0.07687 D26 2.40333 -0.00101 -0.01278 -0.07201 -0.08467 2.31866 D27 -0.86899 0.00276 0.01612 0.03569 0.05195 -0.81704 D28 -1.19674 -0.00161 -0.00646 -0.08751 -0.09404 -1.29078 D29 1.81412 0.00215 0.02244 0.02018 0.04258 1.85670 D30 0.91484 -0.00308 -0.01942 -0.04209 -0.06160 0.85325 D31 -2.35748 0.00069 0.00948 0.06560 0.07503 -2.28246 D32 2.95933 -0.00255 -0.01615 -0.00395 -0.02034 2.93899 D33 -0.20147 -0.00134 -0.00475 0.03456 0.02957 -0.17190 D34 -1.92657 0.00075 -0.02210 0.03390 0.01197 -1.91460 D35 1.19581 0.00196 -0.01070 0.07240 0.06187 1.25768 D36 0.16055 -0.00004 -0.01000 0.00635 -0.00357 0.15698 D37 -3.00026 0.00118 0.00140 0.04486 0.04634 -2.95392 D38 -3.08709 -0.00198 -0.01364 -0.05475 -0.06833 3.12776 D39 -0.06352 0.00141 0.01245 0.04261 0.05500 -0.00852 D40 -2.92260 -0.00190 -0.00461 -0.08201 -0.08662 -3.00922 D41 0.20099 -0.00077 0.00609 -0.04593 -0.03984 0.16114 D42 2.93537 -0.00010 -0.00006 -0.00317 -0.00323 2.93214 D43 -1.27506 -0.00004 0.00008 -0.00336 -0.00329 -1.27834 D44 0.84984 -0.00001 0.00006 -0.00351 -0.00345 0.84640 D45 -2.90981 0.00004 -0.00417 0.01132 0.00715 -2.90266 D46 -0.81900 -0.00004 -0.00315 0.00696 0.00382 -0.81518 D47 1.30106 -0.00018 -0.00317 0.00504 0.00187 1.30293 Item Value Threshold Converged? Maximum Force 0.002096 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.291391 0.001800 NO RMS Displacement 0.081605 0.001200 NO Predicted change in Energy=-1.014659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620329 1.784076 -0.881217 2 1 0 1.291293 2.023169 -1.677644 3 6 0 -0.703062 1.938044 -0.721412 4 1 0 -1.471043 2.358184 -1.333452 5 6 0 -1.035063 1.334348 0.703583 6 1 0 -1.112349 2.027769 1.525997 7 6 0 1.134631 1.082362 0.441030 8 1 0 1.569916 1.729988 1.183328 9 6 0 -1.769681 0.063226 0.753001 10 6 0 1.421802 -0.351747 0.473356 11 8 0 -1.549204 -0.931969 1.404394 12 8 0 1.994214 -0.963948 1.343816 13 8 0 -2.840973 0.133651 -0.116476 14 8 0 0.977753 -0.966625 -0.679258 15 6 0 -3.680606 -1.049034 -0.216593 16 1 0 -4.550912 -0.678991 -0.769222 17 1 0 -3.139355 -1.819276 -0.773884 18 1 0 -3.951728 -1.409819 0.781594 19 6 0 1.056508 -2.417177 -0.679976 20 1 0 0.906863 -2.665692 -1.734057 21 1 0 2.035546 -2.743961 -0.315196 22 1 0 0.250150 -2.797624 -0.039049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068483 0.000000 3 C 1.341867 2.213387 0.000000 4 H 2.215390 2.803784 1.068132 0.000000 5 C 2.335416 3.399507 1.582809 2.321170 0.000000 6 H 2.975943 4.005101 2.286135 2.900739 1.078504 7 C 1.582797 2.323455 2.336788 3.400889 2.200000 8 H 2.273101 2.889420 2.972835 3.997029 2.678171 9 C 3.368106 4.372525 2.612759 3.115976 1.468964 10 C 2.653106 3.206878 3.344498 4.356241 2.988663 11 O 4.160263 5.128374 3.670420 4.281007 2.427276 12 O 3.793411 4.306528 4.467888 5.496574 3.855979 13 O 3.910158 4.804492 2.862244 2.882063 2.318508 14 O 2.781168 3.167642 3.356191 4.180781 3.355316 15 C 5.192907 6.024358 4.247735 4.211732 3.677789 16 H 5.728959 6.500636 4.653720 4.362154 4.310903 17 H 5.208732 5.933954 4.478362 4.532941 4.068943 18 H 5.819760 6.732201 4.901127 4.982476 4.005430 19 C 4.228626 4.557098 4.697420 5.442391 4.512520 20 H 4.539810 4.704933 4.981134 5.572635 5.070846 21 H 4.777692 5.013552 5.439316 6.274145 5.205684 22 H 4.673142 5.197021 4.878605 5.587517 4.390497 6 7 8 9 10 6 H 0.000000 7 C 2.668308 0.000000 8 H 2.720412 1.076986 0.000000 9 C 2.211116 3.093702 3.757151 0.000000 10 C 3.632089 1.462936 2.204455 3.230475 0.000000 11 O 2.994274 3.491213 4.106555 1.209684 3.167075 12 O 4.316746 2.396099 2.731863 3.946017 1.208364 13 O 3.045249 4.125080 4.867620 1.381527 4.330677 14 O 4.265920 2.340514 3.330407 3.265019 1.379773 15 C 4.370273 5.306772 6.103338 2.414306 5.195846 16 H 4.941487 6.073917 6.861499 3.256270 6.109370 17 H 4.919142 5.306833 6.213307 2.784097 4.951102 18 H 4.520312 5.674328 6.364615 2.632871 5.485376 19 C 5.415515 3.675532 4.575420 4.024074 2.393662 20 H 6.060837 4.339447 5.317216 4.560301 3.239164 21 H 6.005717 4.003033 4.741161 4.847793 2.592524 22 H 5.252636 4.008376 4.871885 3.590477 2.760008 11 12 13 14 15 11 O 0.000000 12 O 3.544079 0.000000 13 O 2.262136 5.168772 0.000000 14 O 3.275410 2.264073 4.013726 0.000000 15 C 2.680332 5.886060 1.453875 4.682004 0.000000 16 H 3.714681 6.883662 2.002588 5.536873 1.095337 17 H 2.839153 5.618698 2.082100 4.205537 1.093982 18 H 2.527517 5.989083 2.102999 5.160454 1.095468 19 C 3.652420 2.662123 4.691973 1.452689 4.952453 20 H 4.346025 3.681245 4.949663 2.001114 5.095209 21 H 4.369294 2.433613 5.665736 2.100093 5.962960 22 H 2.966794 2.883824 4.260681 2.071673 4.305802 16 17 18 19 20 16 H 0.000000 17 H 1.814597 0.000000 18 H 1.816084 1.801975 0.000000 19 C 5.871321 4.239289 5.313509 0.000000 20 H 5.887715 4.243847 5.613521 1.093271 0.000000 21 H 6.917490 5.276840 6.231398 1.094699 1.814723 22 H 5.298297 3.603594 4.500582 1.098062 1.822562 21 22 21 H 0.000000 22 H 1.807422 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851531 2.068087 0.863314 2 1 0 -1.490854 2.426228 1.640910 3 6 0 0.478625 2.091385 0.687961 4 1 0 1.286700 2.487580 1.263243 5 6 0 0.741929 1.352897 -0.687027 6 1 0 0.871856 1.971465 -1.560906 7 6 0 -1.438812 1.315186 -0.399021 8 1 0 -1.822675 1.939874 -1.187889 9 6 0 1.361111 0.021631 -0.640139 10 6 0 -1.851589 -0.086043 -0.319301 11 8 0 1.047299 -0.997211 -1.211820 12 8 0 -2.484366 -0.710173 -1.137958 13 8 0 2.443034 0.063424 0.217947 14 8 0 -1.452028 -0.647449 0.876085 15 6 0 3.176100 -1.177834 0.406747 16 1 0 4.081090 -0.845028 0.926358 17 1 0 2.574629 -1.851937 1.023687 18 1 0 3.404423 -1.636885 -0.561340 19 6 0 -1.658331 -2.080944 0.989376 20 1 0 -1.520699 -2.259991 2.059068 21 1 0 -2.665942 -2.346712 0.654036 22 1 0 -0.895062 -2.579513 0.377339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2493819 0.7504900 0.5948776 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.5107272313 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999284 -0.012727 0.007445 0.034838 Ang= -4.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131144252287 A.U. after 16 cycles NFock= 15 Conv=0.19D-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 0.000668894 -0.022563760 0.044675584 2 1 0.000310369 0.000642284 0.000104005 3 6 0.006284538 -0.019698258 0.044540905 4 1 -0.000781079 -0.000371046 -0.000708821 5 6 0.076158507 0.014237815 -0.054782840 6 1 0.000075671 -0.001054859 0.000304178 7 6 -0.088753536 0.032707640 -0.035583946 8 1 0.002268941 -0.000903801 0.000983933 9 6 0.002417137 -0.003787660 -0.000969173 10 6 0.002120791 0.002909979 -0.002054360 11 8 -0.000956001 0.001992030 0.000390158 12 8 0.001257896 -0.002336643 0.003255742 13 8 -0.001027211 0.000206165 0.000384368 14 8 -0.000804142 0.000010454 0.000332252 15 6 0.000177909 0.000308214 0.000342539 16 1 0.000228836 0.000122657 0.000098026 17 1 0.000176567 0.000089877 0.000013484 18 1 0.000155758 0.000133066 -0.000099535 19 6 -0.000857381 -0.000970263 -0.000579256 20 1 -0.000288651 -0.000476709 -0.000207566 21 1 0.000313333 -0.000774428 0.000245528 22 1 0.000852854 -0.000422754 -0.000685206 ------------------------------------------------------------------- Cartesian Forces: Max 0.088753536 RMS 0.019153248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063950533 RMS 0.009695059 Search for a local minimum. Step number 7 out of a maximum of 117 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 6 7 DE= -7.93D-04 DEPred=-1.01D-03 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 2.4000D+00 1.1379D+00 Trust test= 7.82D-01 RLast= 3.79D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00625 0.00711 0.00754 0.00966 0.00981 Eigenvalues --- 0.01177 0.01805 0.01987 0.02445 0.02670 Eigenvalues --- 0.03280 0.03558 0.03824 0.04670 0.07285 Eigenvalues --- 0.07837 0.09385 0.10251 0.10254 0.10345 Eigenvalues --- 0.10911 0.10953 0.15813 0.15981 0.16000 Eigenvalues --- 0.16000 0.16008 0.16025 0.16052 0.16232 Eigenvalues --- 0.24356 0.24986 0.24998 0.25023 0.25047 Eigenvalues --- 0.25978 0.32000 0.32268 0.32622 0.33349 Eigenvalues --- 0.34223 0.34246 0.34260 0.34298 0.34321 Eigenvalues --- 0.34352 0.37767 0.37884 0.37980 0.39203 Eigenvalues --- 0.49742 0.50395 1.01567 1.02142 999.99999 Eigenvalues --- 999.99999 999.999991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000011000.000011000.00001 Eigenvalues --- 1000.000031000.00004 Eigenvalue 55 is 1.00D+03 Eigenvector: A3 R5 R7 A8 R3 1 0.42938 0.39017 -0.33082 0.31861 -0.25190 R2 D26 A13 A2 A1 1 0.24724 -0.23252 0.19265 -0.18616 -0.18531 Eigenvalue 56 is 1.00D+03 Eigenvector: R3 R2 A13 A17 D31 1 0.53852 0.52010 0.39079 0.20929 -0.20520 A5 R5 A12 D26 D27 1 0.18693 0.13411 -0.13231 0.12876 0.12277 Eigenvalue 57 is 1.00D+03 Eigenvector: A5 A3 R7 A6 A4 1 0.41242 0.37464 -0.36572 -0.35619 -0.35619 A8 A13 R5 D26 D30 1 -0.31456 -0.29865 0.14803 0.14119 -0.11643 Eigenvalue 58 is 1.00D+03 Eigenvector: A2 A1 A13 A17 R7 1 0.43618 0.43469 0.32692 0.32100 -0.24892 A8 A5 R2 R3 A3 1 0.20973 -0.20277 -0.19335 -0.17181 0.15125 Eigenvalue 59 is 1.00D+03 Eigenvector: R3 A3 A17 A1 A2 1 0.41090 0.37248 -0.29378 0.29041 0.28977 A4 A6 A12 A15 D10 1 0.26339 0.26313 0.20872 0.19758 0.16262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.95880430D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.81764 0.10225 0.08010 Iteration 1 RMS(Cart)= 0.03325549 RMS(Int)= 0.00050502 Iteration 2 RMS(Cart)= 0.00064568 RMS(Int)= 0.00014610 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00014610 Iteration 1 RMS(Cart)= 0.00001586 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000500 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01914 0.00026 0.00037 -0.00010 0.00027 2.01941 R2 2.53576 -0.01997 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.05227 0.00000 0.00000 0.00000 2.99105 R4 2.01848 0.00082 0.00056 0.00148 0.00204 2.02051 R5 2.99108 -0.05197 0.00000 0.00000 0.00000 2.99108 R6 2.03808 -0.00045 0.00057 -0.00054 0.00003 2.03811 R7 4.15740 -0.06395 0.00000 0.00000 0.00000 4.15740 R8 2.77594 0.00023 0.00016 0.00216 0.00233 2.77827 R9 2.03521 0.00105 0.00015 0.00467 0.00481 2.04002 R10 2.76455 0.00254 0.00186 0.00653 0.00839 2.77294 R11 2.28597 -0.00160 -0.00021 -0.00132 -0.00153 2.28445 R12 2.61071 -0.00020 0.00008 -0.00033 -0.00025 2.61046 R13 2.28348 0.00413 0.00129 0.00207 0.00336 2.28683 R14 2.60739 0.00217 -0.00040 0.00470 0.00430 2.61169 R15 2.74743 -0.00098 -0.00037 -0.00187 -0.00224 2.74519 R16 2.74518 0.00264 0.00083 0.00556 0.00639 2.75157 R17 2.06989 -0.00019 -0.00008 -0.00042 -0.00050 2.06939 R18 2.06733 0.00002 0.00006 -0.00005 0.00001 2.06734 R19 2.07013 -0.00017 -0.00007 -0.00033 -0.00040 2.06974 R20 2.06598 0.00035 0.00029 0.00052 0.00081 2.06679 R21 2.06868 0.00059 0.00014 0.00145 0.00158 2.07026 R22 2.07504 -0.00088 0.00012 -0.00299 -0.00287 2.07217 A1 2.32185 0.00117 -0.00143 0.00382 0.00268 2.32453 A2 2.11512 0.00106 0.00090 -0.00376 -0.00257 2.11255 A3 1.84610 -0.00222 0.00000 0.00000 0.00000 1.84610 A4 2.32676 0.00173 0.00071 -0.00139 -0.00034 2.32642 A5 1.84452 -0.00324 0.00000 0.00000 0.00000 1.84452 A6 2.11190 0.00151 -0.00127 0.00128 0.00034 2.11224 A7 2.04466 0.00014 -0.00187 0.00861 0.00690 2.05156 A8 1.29676 0.00298 0.00000 0.00000 0.00000 1.29676 A9 2.05468 -0.00059 0.00315 0.00792 0.01127 2.06595 A10 1.80834 -0.00045 -0.01452 0.00818 -0.00639 1.80196 A11 2.08847 0.00022 0.00058 -0.01034 -0.01014 2.07834 A12 1.98025 -0.00165 0.01053 -0.01556 -0.00497 1.97528 A13 1.29580 0.00249 0.00000 0.00000 0.00000 1.29580 A14 2.02697 0.00038 0.00298 0.00548 0.00840 2.03537 A15 2.11396 -0.00005 -0.00202 0.00306 0.00108 2.11504 A16 1.82087 0.00004 0.01446 0.01154 0.02614 1.84701 A17 1.87889 -0.00012 -0.01379 0.02788 0.01414 1.89303 A18 2.08853 -0.00102 -0.00092 -0.02139 -0.02294 2.06559 A19 2.26381 -0.00026 -0.00052 -0.00024 -0.00058 2.26323 A20 1.89918 -0.00010 -0.00010 -0.00142 -0.00133 1.89784 A21 2.12019 0.00037 -0.00013 0.00171 0.00176 2.12195 A22 2.22126 -0.00010 -0.00079 -0.00092 -0.00169 2.21957 A23 1.93395 0.00050 0.00146 0.00198 0.00346 1.93740 A24 2.12756 -0.00039 -0.00064 -0.00092 -0.00154 2.12602 A25 2.03723 -0.00094 -0.00101 -0.00185 -0.00286 2.03437 A26 2.01302 0.00374 0.00245 0.01047 0.01292 2.02593 A27 1.79137 -0.00023 -0.00023 -0.00114 -0.00137 1.79000 A28 1.89874 -0.00024 -0.00001 -0.00102 -0.00103 1.89771 A29 1.92633 -0.00014 0.00002 -0.00133 -0.00131 1.92502 A30 1.95407 0.00022 0.00016 0.00113 0.00129 1.95535 A31 1.95448 0.00020 0.00003 0.00126 0.00129 1.95577 A32 1.93344 0.00014 0.00001 0.00083 0.00084 1.93428 A33 1.79265 0.00033 0.00028 0.00114 0.00141 1.79406 A34 1.92452 0.00077 0.00115 0.00293 0.00408 1.92860 A35 1.88164 0.00093 -0.00053 0.00673 0.00619 1.88783 A36 1.95610 -0.00035 0.00024 -0.00174 -0.00151 1.95459 A37 1.96437 -0.00073 -0.00109 -0.00327 -0.00436 1.96001 A38 1.93781 -0.00077 -0.00001 -0.00469 -0.00472 1.93310 D1 -0.02133 0.00062 0.03254 -0.00831 0.02425 0.00292 D2 3.12478 0.00015 0.01689 -0.00091 0.01610 3.14088 D3 3.13697 0.00051 0.01565 -0.00740 0.00813 -3.13809 D4 -0.00011 0.00004 0.00001 0.00000 -0.00002 -0.00013 D5 -3.12724 -0.00013 -0.01456 0.00070 -0.01376 -3.14100 D6 1.43663 -0.00123 -0.03042 -0.01123 -0.04171 1.39492 D7 -1.35742 0.00113 -0.03044 0.03306 0.00275 -1.35468 D8 0.00008 -0.00003 -0.00001 0.00000 0.00001 0.00009 D9 -1.71924 -0.00113 -0.01587 -0.01194 -0.02793 -1.74717 D10 1.76990 0.00123 -0.01589 0.03235 0.01652 1.78642 D11 1.70180 0.00085 -0.01621 0.00752 -0.00881 1.69299 D12 0.00008 -0.00003 -0.00001 0.00000 0.00001 0.00009 D13 -1.89584 0.00040 -0.01171 0.01861 0.00701 -1.88884 D14 -1.43596 0.00046 -0.02938 0.01380 -0.01573 -1.45169 D15 -3.13768 -0.00043 -0.01317 0.00629 -0.00691 3.13860 D16 1.24958 0.00001 -0.02487 0.02491 0.00009 1.24967 D17 -0.00007 0.00003 0.00001 0.00000 -0.00001 -0.00008 D18 1.98262 0.00081 0.00069 0.00349 0.00387 1.98649 D19 -2.06444 -0.00046 -0.00026 0.00091 0.00090 -2.06354 D20 -2.00392 -0.00062 -0.00124 -0.00742 -0.00850 -2.01242 D21 -0.02123 0.00016 -0.00056 -0.00393 -0.00462 -0.02585 D22 2.21490 -0.00110 -0.00150 -0.00651 -0.00759 2.20730 D23 1.98749 0.00061 0.00252 0.01048 0.01289 2.00039 D24 -2.31300 0.00139 0.00320 0.01396 0.01677 -2.29623 D25 -0.07687 0.00013 0.00226 0.01138 0.01380 -0.06307 D26 2.31866 0.00173 0.01076 0.00105 0.01169 2.33035 D27 -0.81704 0.00034 -0.00358 -0.01019 -0.01390 -0.83094 D28 -1.29078 0.00124 0.01479 0.01772 0.03245 -1.25833 D29 1.85670 -0.00015 0.00044 0.00646 0.00686 1.86357 D30 0.85325 -0.00079 0.00413 0.00555 0.00987 0.86311 D31 -2.28246 -0.00219 -0.01021 -0.00568 -0.01572 -2.29817 D32 2.93899 -0.00146 -0.00220 -0.01347 -0.01544 2.92355 D33 -0.17190 -0.00193 -0.00713 -0.01847 -0.02539 -0.19729 D34 -1.91460 0.00142 -0.01027 0.00296 -0.00718 -1.92179 D35 1.25768 0.00095 -0.01520 -0.00207 -0.01713 1.24055 D36 0.15698 0.00070 -0.00301 0.02690 0.02354 0.18052 D37 -2.95392 0.00022 -0.00794 0.02188 0.01359 -2.94032 D38 3.12776 0.00066 0.00747 0.00238 0.00986 3.13762 D39 -0.00852 -0.00059 -0.00548 -0.00777 -0.01325 -0.02177 D40 -3.00922 -0.00037 0.01411 -0.05093 -0.03682 -3.04604 D41 0.16114 -0.00082 0.00950 -0.05563 -0.04613 0.11501 D42 2.93214 0.00000 0.00057 -0.00235 -0.00178 2.93036 D43 -1.27834 0.00002 0.00063 -0.00208 -0.00146 -1.27980 D44 0.84640 -0.00004 0.00065 -0.00256 -0.00191 0.84449 D45 -2.90266 -0.00021 -0.00283 -0.00802 -0.01084 -2.91351 D46 -0.81518 -0.00007 -0.00185 -0.00804 -0.00990 -0.82508 D47 1.30293 0.00005 -0.00150 -0.00780 -0.00929 1.29364 Item Value Threshold Converged? Maximum Force 0.004125 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 0.153531 0.001800 NO RMS Displacement 0.033279 0.001200 NO Predicted change in Energy=-2.878407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623980 1.782327 -0.877481 2 1 0 1.310227 2.026955 -1.659265 3 6 0 -0.700255 1.944703 -0.733810 4 1 0 -1.459608 2.364101 -1.358869 5 6 0 -1.053284 1.343995 0.687389 6 1 0 -1.129529 2.031779 1.514641 7 6 0 1.117808 1.078249 0.451299 8 1 0 1.574769 1.714043 1.194496 9 6 0 -1.788935 0.072402 0.745205 10 6 0 1.416474 -0.358032 0.484263 11 8 0 -1.580312 -0.909995 1.418078 12 8 0 1.990569 -0.965582 1.359328 13 8 0 -2.862108 0.140759 -0.121906 14 8 0 0.971804 -0.983006 -0.665405 15 6 0 -3.707920 -1.037531 -0.202800 16 1 0 -4.578348 -0.668362 -0.755296 17 1 0 -3.172813 -1.816976 -0.753195 18 1 0 -3.974677 -1.383376 0.801600 19 6 0 1.100351 -2.433061 -0.696301 20 1 0 0.924531 -2.669370 -1.749593 21 1 0 2.100909 -2.736596 -0.369270 22 1 0 0.331395 -2.858470 -0.040447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068628 0.000000 3 C 1.341867 2.214785 0.000000 4 H 2.216198 2.806402 1.069210 0.000000 5 C 2.335416 3.399913 1.582809 2.322259 0.000000 6 H 2.976452 4.003263 2.290718 2.911434 1.078521 7 C 1.582797 2.321971 2.336788 3.401940 2.200000 8 H 2.280734 2.883028 2.991204 4.018668 2.701991 9 C 3.373294 4.382529 2.622636 3.128493 1.470195 10 C 2.657730 3.208452 3.356610 4.367950 3.006304 11 O 4.168584 5.143047 3.681632 4.294846 2.427372 12 O 3.797615 4.304654 4.482356 5.511724 3.879522 13 O 3.926633 4.830072 2.881362 2.905226 2.318313 14 O 2.795178 3.187813 3.372231 4.194732 3.368377 15 C 5.212691 6.057571 4.268693 4.238219 3.675757 16 H 5.751958 6.538900 4.676341 4.391659 4.307782 17 H 5.233170 5.974481 4.501572 4.558873 4.069327 18 H 5.829977 6.753994 4.914817 5.003677 3.998266 19 C 4.246086 4.567613 4.733752 5.477695 4.562772 20 H 4.546264 4.713001 4.996140 5.583244 5.094872 21 H 4.781241 4.998068 5.467538 6.298706 5.264664 22 H 4.724747 5.238899 4.961404 5.676370 4.484171 6 7 8 9 10 6 H 0.000000 7 C 2.662788 0.000000 8 H 2.741656 1.079532 0.000000 9 C 2.205903 3.089865 3.769795 0.000000 10 C 3.640743 1.467376 2.196130 3.244690 0.000000 11 O 2.977677 3.488212 4.109757 1.208877 3.187068 12 O 4.329354 2.400723 2.716699 3.967267 1.210141 13 O 3.042379 4.128823 4.888150 1.381395 4.349999 14 O 4.272836 2.348854 3.331197 3.274963 1.382048 15 C 4.361005 5.309615 6.118039 2.411051 5.214708 16 H 4.933328 6.078874 6.880290 3.252853 6.129494 17 H 4.912332 5.314373 6.229056 2.780300 4.972059 18 H 4.501842 5.667073 6.367474 2.626773 5.496958 19 C 5.458518 3.694129 4.582430 4.086961 2.408196 20 H 6.080722 4.350394 5.320223 4.593933 3.251830 21 H 6.059889 4.024036 4.746618 4.925790 2.618117 22 H 5.335460 4.044505 4.896830 3.701764 2.775771 11 12 13 14 15 11 O 0.000000 12 O 3.571797 0.000000 13 O 2.262439 5.192929 0.000000 14 O 3.295380 2.266655 4.032012 0.000000 15 C 2.677727 5.909162 1.452690 4.702849 0.000000 16 H 3.710816 6.907289 2.000335 5.559790 1.095072 17 H 2.841320 5.643416 2.080334 4.228601 1.093988 18 H 2.517363 6.005812 2.100871 5.174947 1.095257 19 C 3.738487 2.677983 4.759785 1.456070 5.030955 20 H 4.404972 3.701988 4.988469 2.005373 5.149278 21 H 4.481347 2.477239 5.742116 2.106574 6.054505 22 H 3.094911 2.880148 4.381834 2.077995 4.433762 16 17 18 19 20 16 H 0.000000 17 H 1.815171 0.000000 18 H 1.816477 1.802327 0.000000 19 C 5.946869 4.317722 5.394577 0.000000 20 H 5.939220 4.302048 5.671385 1.093699 0.000000 21 H 7.002791 5.367052 6.333632 1.095537 1.814849 22 H 5.423390 3.724540 4.628953 1.096545 1.818997 21 22 21 H 0.000000 22 H 1.803929 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839945 2.075690 0.860317 2 1 0 -1.492143 2.447087 1.621019 3 6 0 0.492763 2.092430 0.704700 4 1 0 1.295164 2.479643 1.295825 5 6 0 0.772776 1.352615 -0.666267 6 1 0 0.911369 1.964134 -1.543788 7 6 0 -1.412155 1.325676 -0.410628 8 1 0 -1.808634 1.945737 -1.200387 9 6 0 1.376537 0.012704 -0.626429 10 6 0 -1.853801 -0.071529 -0.333448 11 8 0 1.065156 -0.992113 -1.222053 12 8 0 -2.492699 -0.683108 -1.159415 13 8 0 2.457761 0.038535 0.232953 14 8 0 -1.465349 -0.648625 0.860755 15 6 0 3.181556 -1.209339 0.403950 16 1 0 4.088867 -0.888673 0.926581 17 1 0 2.575108 -1.886676 1.012426 18 1 0 3.404527 -1.655863 -0.570979 19 6 0 -1.738634 -2.071761 1.002673 20 1 0 -1.579370 -2.243575 2.070986 21 1 0 -2.767095 -2.297021 0.699807 22 1 0 -1.021339 -2.621220 0.381389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2439023 0.7404234 0.5888833 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.5131467457 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001436 0.002824 0.005338 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131475375032 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 0.000265146 -0.021938096 0.045862087 2 1 -0.000018595 0.000289489 -0.000139457 3 6 0.004749757 -0.020472437 0.044530618 4 1 -0.000352971 -0.000400742 -0.000248260 5 6 0.078522289 0.012397313 -0.053451306 6 1 -0.000032645 -0.000357405 -0.000107702 7 6 -0.085118126 0.029790444 -0.036671159 8 1 0.000294811 -0.000611370 0.000166518 9 6 0.001457836 -0.001285995 -0.000487456 10 6 0.000394673 0.000717386 -0.001401602 11 8 -0.000278276 0.001067942 0.000239349 12 8 0.000027243 -0.000475209 0.000191908 13 8 -0.000097977 0.000405426 0.000076218 14 8 0.000519394 -0.000541174 0.001069279 15 6 -0.000163040 0.000014254 0.000044036 16 1 -0.000032649 -0.000062698 0.000003444 17 1 0.000018552 -0.000071789 -0.000021408 18 1 -0.000047339 -0.000097380 -0.000017670 19 6 -0.000120696 0.000970439 0.000538748 20 1 -0.000178893 0.000246380 -0.000049316 21 1 -0.000143458 0.000313011 0.000115099 22 1 0.000334967 0.000102210 -0.000241969 ------------------------------------------------------------------- Cartesian Forces: Max 0.085118126 RMS 0.018940107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064765628 RMS 0.009785277 Search for a local minimum. Step number 8 out of a maximum of 117 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 6 7 8 DE= -3.31D-04 DEPred=-2.88D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.4000D+00 3.7080D-01 Trust test= 1.15D+00 RLast= 1.24D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00624 0.00707 0.00739 0.00960 0.00981 Eigenvalues --- 0.01197 0.01545 0.01988 0.02441 0.02668 Eigenvalues --- 0.03107 0.03559 0.03820 0.04087 0.07163 Eigenvalues --- 0.07414 0.09303 0.10166 0.10267 0.10296 Eigenvalues --- 0.10919 0.10922 0.15835 0.15959 0.15997 Eigenvalues --- 0.16001 0.16003 0.16017 0.16107 0.16433 Eigenvalues --- 0.24361 0.24982 0.25000 0.25019 0.25098 Eigenvalues --- 0.26589 0.32041 0.32222 0.32965 0.33565 Eigenvalues --- 0.34222 0.34237 0.34254 0.34315 0.34345 Eigenvalues --- 0.34374 0.37766 0.37849 0.37981 0.42396 Eigenvalues --- 0.49800 0.56106 1.01324 1.02343 999.99993 Eigenvalues --- 999.99998 999.999991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000011000.00002 Eigenvalue 55 is 1.00D+03 Eigenvector: D4 D8 D12 D17 D9 1 0.45206 -0.32508 -0.32477 0.27574 -0.20754 D11 D10 D13 D3 D2 1 -0.20693 -0.20372 -0.20316 0.15608 0.15572 Eigenvalue 56 is 1.00D+03 Eigenvector: R7 A3 A5 R3 A1 1 0.54285 0.42098 -0.41690 -0.36651 -0.21675 A2 R5 R2 A13 A4 1 -0.21674 0.18332 -0.15318 0.10068 0.08670 Eigenvalue 57 is 1.00D+03 Eigenvector: R2 R3 A13 A3 R5 1 0.64923 -0.33856 -0.30182 -0.28731 0.19621 A8 D33 D35 D34 A4 1 -0.18610 0.17322 -0.15583 -0.15534 0.15191 Eigenvalue 58 is 1.00D+03 Eigenvector: A13 R2 A4 A6 R3 1 0.56847 0.32632 0.27312 0.27275 0.26493 A17 D26 A8 A12 D30 1 -0.18162 -0.18106 0.17114 -0.17027 0.15379 Eigenvalue 59 is 1.00D+03 Eigenvector: R3 R7 A3 R2 A2 1 0.47726 0.47548 0.32001 0.31704 0.26976 A1 A13 D35 A12 A10 1 0.26973 -0.17686 0.16324 0.14047 0.09668 Eigenvalue 60 is 1.00D+03 Eigenvector: R5 R3 A2 A1 A3 1 0.68528 0.53356 -0.23087 -0.23084 -0.20122 R2 A8 A13 A4 A6 1 -0.13605 -0.11858 -0.09196 -0.08495 -0.08484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.39152756D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28977 -0.21823 0.01033 -0.08188 Iteration 1 RMS(Cart)= 0.02558690 RMS(Int)= 0.00025585 Iteration 2 RMS(Cart)= 0.00035011 RMS(Int)= 0.00007764 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007764 Iteration 1 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01941 0.00016 -0.00012 0.00048 0.00035 2.01977 R2 2.53576 -0.01996 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.05290 0.00000 0.00000 0.00000 2.99105 R4 2.02051 0.00024 0.00019 0.00080 0.00099 2.02150 R5 2.99108 -0.05272 0.00000 0.00000 0.00000 2.99108 R6 2.03811 -0.00031 -0.00034 -0.00081 -0.00115 2.03696 R7 4.15740 -0.06477 0.00000 0.00000 0.00000 4.15740 R8 2.77827 -0.00041 0.00044 -0.00087 -0.00043 2.77784 R9 2.04002 -0.00012 0.00117 0.00013 0.00130 2.04132 R10 2.77294 -0.00113 0.00145 -0.00382 -0.00237 2.77056 R11 2.28445 -0.00078 -0.00031 -0.00103 -0.00134 2.28311 R12 2.61046 0.00021 -0.00020 0.00057 0.00037 2.61083 R13 2.28683 0.00039 0.00016 0.00058 0.00074 2.28758 R14 2.61169 -0.00182 0.00142 -0.00433 -0.00291 2.60878 R15 2.74519 0.00031 -0.00043 0.00094 0.00050 2.74569 R16 2.75157 -0.00164 0.00145 -0.00515 -0.00370 2.74787 R17 2.06939 0.00000 -0.00010 -0.00002 -0.00012 2.06927 R18 2.06734 0.00007 -0.00003 0.00026 0.00023 2.06757 R19 2.06974 0.00003 -0.00008 0.00012 0.00004 2.06977 R20 2.06679 0.00002 0.00008 0.00015 0.00023 2.06703 R21 2.07026 -0.00018 0.00036 -0.00060 -0.00024 2.07003 R22 2.07217 -0.00042 -0.00075 -0.00170 -0.00245 2.06972 A1 2.32453 0.00099 0.00152 -0.00115 0.00009 2.32462 A2 2.11255 0.00139 -0.00103 0.00119 -0.00011 2.11245 A3 1.84610 -0.00238 0.00000 0.00000 0.00000 1.84610 A4 2.32642 0.00177 -0.00043 0.00101 0.00037 2.32679 A5 1.84452 -0.00323 0.00000 0.00000 0.00000 1.84452 A6 2.11224 0.00147 0.00087 -0.00109 -0.00043 2.11181 A7 2.05156 -0.00001 0.00276 0.00144 0.00403 2.05559 A8 1.29676 0.00303 0.00000 0.00000 0.00000 1.29676 A9 2.06595 -0.00094 0.00106 0.00555 0.00648 2.07243 A10 1.80196 -0.00044 0.00700 0.00087 0.00782 1.80978 A11 2.07834 0.00063 -0.00281 -0.00257 -0.00528 2.07306 A12 1.97528 -0.00170 -0.00765 -0.00865 -0.01630 1.95898 A13 1.29580 0.00259 0.00000 0.00000 0.00000 1.29581 A14 2.03537 -0.00010 0.00037 0.00448 0.00466 2.04003 A15 2.11504 -0.00047 0.00134 -0.00166 -0.00065 2.11438 A16 1.84701 -0.00059 -0.00227 0.00451 0.00221 1.84922 A17 1.89303 -0.00060 0.01192 0.00931 0.02126 1.91429 A18 2.06559 0.00008 -0.00512 -0.00777 -0.01283 2.05276 A19 2.26323 -0.00046 -0.00004 -0.00228 -0.00236 2.26087 A20 1.89784 0.00011 -0.00042 0.00028 -0.00018 1.89766 A21 2.12195 0.00035 0.00034 0.00192 0.00223 2.12418 A22 2.21957 0.00048 0.00011 0.00248 0.00259 2.22217 A23 1.93740 -0.00029 0.00007 -0.00140 -0.00134 1.93607 A24 2.12602 -0.00020 -0.00011 -0.00111 -0.00123 2.12479 A25 2.03437 0.00006 -0.00031 0.00022 -0.00008 2.03428 A26 2.02593 -0.00075 0.00237 -0.00310 -0.00073 2.02520 A27 1.79000 0.00009 -0.00025 0.00056 0.00031 1.79031 A28 1.89771 -0.00001 -0.00030 0.00015 -0.00015 1.89756 A29 1.92502 0.00015 -0.00032 0.00088 0.00055 1.92557 A30 1.95535 -0.00005 0.00026 -0.00039 -0.00013 1.95522 A31 1.95577 -0.00007 0.00033 -0.00038 -0.00005 1.95572 A32 1.93428 -0.00009 0.00021 -0.00066 -0.00045 1.93383 A33 1.79406 -0.00035 0.00033 -0.00254 -0.00221 1.79185 A34 1.92860 -0.00040 0.00051 -0.00284 -0.00233 1.92627 A35 1.88783 0.00020 0.00207 0.00168 0.00375 1.89158 A36 1.95459 0.00037 -0.00066 0.00295 0.00229 1.95688 A37 1.96001 0.00008 -0.00067 0.00037 -0.00030 1.95971 A38 1.93310 0.00006 -0.00129 0.00008 -0.00121 1.93189 D1 0.00292 0.00038 -0.01273 0.01619 0.00345 0.00637 D2 3.14088 0.00007 -0.00579 0.00087 -0.00501 3.13587 D3 -3.13809 0.00051 -0.00698 0.01533 0.00843 -3.12966 D4 -0.00013 0.00019 -0.00004 0.00000 -0.00003 -0.00016 D5 -3.14100 -0.00003 0.00503 -0.00074 0.00426 -3.13674 D6 1.39492 -0.00056 0.00775 -0.00496 0.00266 1.39757 D7 -1.35468 0.00078 0.01885 0.01050 0.02940 -1.32527 D8 0.00009 -0.00014 0.00003 0.00000 0.00002 0.00011 D9 -1.74717 -0.00067 0.00275 -0.00422 -0.00158 -1.74875 D10 1.78642 0.00067 0.01385 0.01123 0.02516 1.81158 D11 1.69299 0.00085 0.00745 0.00071 0.00813 1.70112 D12 0.00009 -0.00014 0.00003 0.00000 0.00002 0.00011 D13 -1.88884 0.00025 0.00895 0.01051 0.01947 -1.86936 D14 -1.45169 0.00058 0.01325 -0.01229 0.00096 -1.45074 D15 3.13860 -0.00041 0.00583 -0.01301 -0.00716 3.13144 D16 1.24967 -0.00002 0.01475 -0.00250 0.01229 1.26196 D17 -0.00008 0.00012 -0.00002 0.00000 -0.00002 -0.00010 D18 1.98649 0.00060 0.00052 0.00392 0.00450 1.99099 D19 -2.06354 -0.00006 0.00057 0.00306 0.00355 -2.05999 D20 -2.01242 -0.00035 -0.00127 -0.00133 -0.00270 -2.01512 D21 -0.02585 0.00014 -0.00073 0.00260 0.00182 -0.02404 D22 2.20730 -0.00052 -0.00068 0.00174 0.00087 2.20817 D23 2.00039 0.00032 0.00180 0.00702 0.00893 2.00932 D24 -2.29623 0.00081 0.00234 0.01096 0.01345 -2.28278 D25 -0.06307 0.00014 0.00239 0.01010 0.01250 -0.05057 D26 2.33035 0.00143 0.00211 0.01169 0.01384 2.34419 D27 -0.83094 0.00088 -0.00634 0.00661 0.00032 -0.83062 D28 -1.25833 0.00064 0.00509 0.02272 0.02772 -1.23062 D29 1.86357 0.00010 -0.00336 0.01762 0.01419 1.87776 D30 0.86311 -0.00100 0.00571 0.01394 0.01969 0.88280 D31 -2.29817 -0.00155 -0.00273 0.00885 0.00616 -2.29201 D32 2.92355 -0.00132 0.00011 -0.01280 -0.01265 2.91090 D33 -0.19729 -0.00139 -0.00346 -0.01080 -0.01425 -0.21155 D34 -1.92179 0.00132 0.00704 -0.00791 -0.00080 -1.92259 D35 1.24055 0.00125 0.00346 -0.00597 -0.00241 1.23815 D36 0.18052 0.00009 0.01030 0.00026 0.01047 0.19099 D37 -2.94032 0.00002 0.00673 0.00223 0.00886 -2.93146 D38 3.13762 0.00025 0.00307 0.00038 0.00346 3.14108 D39 -0.02177 -0.00025 -0.00456 -0.00428 -0.00886 -0.03062 D40 -3.04604 -0.00011 -0.01514 -0.01121 -0.02635 -3.07239 D41 0.11501 -0.00019 -0.01850 -0.00940 -0.02790 0.08711 D42 2.93036 0.00001 -0.00073 -0.00105 -0.00178 2.92858 D43 -1.27980 0.00000 -0.00069 -0.00115 -0.00184 -1.28164 D44 0.84449 -0.00002 -0.00082 -0.00132 -0.00215 0.84234 D45 -2.91351 -0.00004 -0.00107 -0.00420 -0.00527 -2.91878 D46 -0.82508 0.00000 -0.00142 -0.00352 -0.00494 -0.83002 D47 1.29364 -0.00004 -0.00137 -0.00409 -0.00547 1.28817 Item Value Threshold Converged? Maximum Force 0.001817 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.103183 0.001800 NO RMS Displacement 0.025607 0.001200 NO Predicted change in Energy=-7.726856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622502 1.769630 -0.875156 2 1 0 1.315503 1.997409 -1.656329 3 6 0 -0.699586 1.953537 -0.737796 4 1 0 -1.451164 2.377312 -1.370151 5 6 0 -1.068339 1.362861 0.683615 6 1 0 -1.145691 2.051635 1.509144 7 6 0 1.099250 1.061853 0.457889 8 1 0 1.565327 1.688701 1.204016 9 6 0 -1.802548 0.091209 0.751805 10 6 0 1.404421 -0.371840 0.487895 11 8 0 -1.603800 -0.875211 1.449086 12 8 0 1.978588 -0.981855 1.361741 13 8 0 -2.868274 0.146692 -0.125659 14 8 0 0.964324 -0.993883 -0.663268 15 6 0 -3.714509 -1.032348 -0.195189 16 1 0 -4.580771 -0.671181 -0.759275 17 1 0 -3.175874 -1.820161 -0.730258 18 1 0 -3.988739 -1.363796 0.812071 19 6 0 1.130463 -2.437649 -0.712036 20 1 0 0.943824 -2.665085 -1.765548 21 1 0 2.144127 -2.715397 -0.403383 22 1 0 0.385997 -2.893477 -0.050553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068815 0.000000 3 C 1.341867 2.214998 0.000000 4 H 2.216842 2.807254 1.069732 0.000000 5 C 2.335416 3.400101 1.582809 2.322416 0.000000 6 H 2.981765 4.010067 2.292896 2.913712 1.077911 7 C 1.582797 2.322056 2.336788 3.402466 2.200000 8 H 2.284388 2.887782 2.995097 4.024890 2.704290 9 C 3.368229 4.376637 2.627490 3.138859 1.469970 10 C 2.656162 3.196708 3.366978 4.377732 3.026885 11 O 4.165778 5.139832 3.688072 4.307006 2.425208 12 O 3.796491 4.292369 4.494129 5.523625 3.904012 13 O 3.921885 4.824116 2.888357 2.921065 2.318137 14 O 2.792623 3.171328 3.385475 4.207044 3.391173 15 C 5.207984 6.051064 4.277814 4.257822 3.675805 16 H 5.748481 6.533921 4.685424 4.411453 4.307718 17 H 5.228312 5.966902 4.513630 4.582888 4.070918 18 H 5.824830 6.747273 4.921922 5.019688 3.997487 19 C 4.240970 4.538244 4.757337 5.502887 4.607216 20 H 4.534616 4.678560 5.008867 5.596256 5.125578 21 H 4.759557 4.946416 5.476996 6.308442 5.304120 22 H 4.741358 5.230991 5.014414 5.735653 4.557468 6 7 8 9 10 6 H 0.000000 7 C 2.669189 0.000000 8 H 2.752170 1.080218 0.000000 9 C 2.201884 3.073918 3.754871 0.000000 10 C 3.663230 1.466119 2.187361 3.250956 0.000000 11 O 2.963089 3.470039 4.083756 1.208168 3.197915 12 O 4.357167 2.401442 2.706941 3.977496 1.210534 13 O 3.044450 4.113307 4.878795 1.381591 4.347556 14 O 4.294964 2.345474 3.323283 3.291723 1.380507 15 C 4.360565 5.290035 6.102339 2.411384 5.206373 16 H 4.935506 6.061975 6.870085 3.253171 6.121075 17 H 4.911962 5.290972 6.207456 2.781344 4.955868 18 H 4.498222 5.647730 6.349725 2.626805 5.493200 19 C 5.501653 3.690015 4.570243 4.140110 2.404673 20 H 6.110412 4.342568 5.306603 4.634305 3.247942 21 H 6.099611 4.012627 4.723857 4.978729 2.614154 22 H 5.406742 4.051158 4.895010 3.787065 2.772322 11 12 13 14 15 11 O 0.000000 12 O 3.585039 0.000000 13 O 2.263405 5.194039 0.000000 14 O 3.327368 2.264848 4.034692 0.000000 15 C 2.680191 5.902366 1.452957 4.702345 0.000000 16 H 3.712256 6.900755 2.000758 5.555306 1.095009 17 H 2.848489 5.625628 2.080546 4.222376 1.094110 18 H 2.516434 6.004749 2.101513 5.181341 1.095278 19 C 3.819405 2.671929 4.797140 1.454111 5.071070 20 H 4.475255 3.699181 5.012725 2.002088 5.179954 21 H 4.567809 2.479564 5.778654 2.103113 6.099148 22 H 3.206494 2.860982 4.454049 2.078062 4.505427 16 17 18 19 20 16 H 0.000000 17 H 1.815140 0.000000 18 H 1.816410 1.802165 0.000000 19 C 5.978364 4.350421 5.448146 0.000000 20 H 5.958975 4.331008 5.715562 1.093823 0.000000 21 H 7.037736 5.404692 6.396577 1.095411 1.816246 22 H 5.487228 3.781657 4.714060 1.095249 1.817840 21 22 21 H 0.000000 22 H 1.802005 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818927 2.073331 0.861061 2 1 0 -1.478515 2.437251 1.619263 3 6 0 0.515171 2.091866 0.718076 4 1 0 1.312715 2.471230 1.321677 5 6 0 0.808698 1.358699 -0.653636 6 1 0 0.963152 1.970766 -1.527369 7 6 0 -1.378521 1.328855 -0.418727 8 1 0 -1.770779 1.948541 -1.211819 9 6 0 1.390013 0.008895 -0.623410 10 6 0 -1.848259 -0.057986 -0.344412 11 8 0 1.078328 -0.976919 -1.248466 12 8 0 -2.491926 -0.660300 -1.174052 13 8 0 2.457501 0.005176 0.253657 14 8 0 -1.480075 -0.639886 0.852096 15 6 0 3.161239 -1.255696 0.415021 16 1 0 4.065220 -0.956712 0.955828 17 1 0 2.536283 -1.933844 1.003766 18 1 0 3.392196 -1.690447 -0.563388 19 6 0 -1.812665 -2.047004 1.006512 20 1 0 -1.650664 -2.215875 2.075009 21 1 0 -2.852619 -2.227330 0.713421 22 1 0 -1.128107 -2.633906 0.384824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2405614 0.7353631 0.5876264 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.1482990971 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.001817 0.003186 0.006558 Ang= -0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131565136416 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 -0.000486823 -0.021869048 0.045975546 2 1 -0.000075456 0.000340413 -0.000053684 3 6 0.003755695 -0.020854587 0.044443442 4 1 -0.000065486 -0.000176767 0.000057940 5 6 0.080148583 0.010215216 -0.053269762 6 1 0.000114678 0.000191017 -0.000045121 7 6 -0.083169652 0.032446379 -0.036589694 8 1 -0.000430087 0.000086540 -0.000021944 9 6 0.000094315 -0.000135861 -0.000615905 10 6 -0.000146889 0.000014169 -0.000249249 11 8 -0.000028010 0.000060988 0.000327847 12 8 0.000126737 -0.000089005 -0.000025594 13 8 0.000113395 -0.000106680 -0.000009558 14 8 0.000258560 -0.000089691 0.000127129 15 6 -0.000032811 0.000047570 0.000009163 16 1 -0.000028643 -0.000036239 0.000002530 17 1 0.000001961 -0.000008828 -0.000007925 18 1 -0.000015427 -0.000030821 -0.000006068 19 6 0.000061892 0.000164921 -0.000055181 20 1 -0.000091487 -0.000064968 -0.000106567 21 1 -0.000010499 -0.000001035 0.000012574 22 1 -0.000094546 -0.000103683 0.000100080 ------------------------------------------------------------------- Cartesian Forces: Max 0.083169652 RMS 0.018946618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065224458 RMS 0.009825586 Search for a local minimum. Step number 9 out of a maximum of 117 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 6 7 8 9 DE= -8.98D-05 DEPred=-7.73D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.77D-02 DXNew= 2.4000D+00 2.6316D-01 Trust test= 1.16D+00 RLast= 8.77D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00591 0.00634 0.00716 0.00952 0.00981 Eigenvalues --- 0.01200 0.01762 0.01988 0.02536 0.02709 Eigenvalues --- 0.02829 0.03557 0.03703 0.03821 0.07334 Eigenvalues --- 0.08102 0.09240 0.10196 0.10265 0.10301 Eigenvalues --- 0.10920 0.10921 0.15878 0.15925 0.15990 Eigenvalues --- 0.16002 0.16006 0.16019 0.16082 0.16421 Eigenvalues --- 0.24337 0.24879 0.25002 0.25053 0.25144 Eigenvalues --- 0.26580 0.32038 0.32349 0.32962 0.33686 Eigenvalues --- 0.34223 0.34246 0.34264 0.34317 0.34368 Eigenvalues --- 0.34458 0.37771 0.37892 0.37983 0.42427 Eigenvalues --- 0.49801 0.55789 1.01580 1.02334 999.99994 Eigenvalues --- 999.999991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00003 Eigenvalue 55 is 1.00D+03 Eigenvector: D4 D8 D12 D17 D9 1 0.45194 -0.32548 -0.32545 0.27573 -0.20747 D11 D13 D10 D2 D3 1 -0.20635 -0.20367 -0.20330 0.15636 0.15600 Eigenvalue 56 is 1.00D+03 Eigenvector: A5 R3 R5 R2 A3 1 0.47480 0.46050 -0.40522 0.34668 -0.26436 D35 A1 A2 D33 A18 1 -0.19758 0.17774 0.17765 0.17001 -0.11112 Eigenvalue 57 is 1.00D+03 Eigenvector: R2 A3 R5 A5 D27 1 0.55106 -0.50820 0.37600 -0.24854 -0.16463 A13 R7 D31 D33 A1 1 0.15699 0.13972 0.13518 0.13345 -0.12999 Eigenvalue 58 is 1.00D+03 Eigenvector: R7 D33 D35 R5 R3 1 0.38415 -0.38196 0.35716 -0.33521 -0.30018 R2 A4 A6 D31 A1 1 0.28985 0.18262 0.18251 -0.15969 -0.14898 Eigenvalue 59 is 1.00D+03 Eigenvector: A18 A8 D34 D21 D27 1 0.38028 0.33688 0.23615 0.23458 -0.22994 A4 A6 R5 D32 A11 1 0.22063 0.21966 -0.21556 -0.17058 -0.17030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.80093017D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.08903 -0.04804 -0.03116 0.01572 -0.02554 Iteration 1 RMS(Cart)= 0.01257450 RMS(Int)= 0.00007508 Iteration 2 RMS(Cart)= 0.00009473 RMS(Int)= 0.00002475 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002475 Iteration 1 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01977 0.00006 0.00000 0.00022 0.00022 2.01998 R2 2.53576 -0.02001 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.05305 0.00000 0.00000 0.00000 2.99105 R4 2.02150 -0.00006 0.00006 -0.00004 0.00002 2.02152 R5 2.99108 -0.05289 0.00000 0.00000 0.00000 2.99108 R6 2.03696 0.00008 -0.00019 0.00001 -0.00018 2.03678 R7 4.15740 -0.06522 0.00000 0.00000 0.00000 4.15740 R8 2.77784 0.00012 -0.00002 0.00039 0.00037 2.77821 R9 2.04132 -0.00015 0.00023 -0.00039 -0.00016 2.04116 R10 2.77056 0.00018 -0.00008 0.00048 0.00040 2.77097 R11 2.28311 0.00014 -0.00015 0.00003 -0.00011 2.28299 R12 2.61083 -0.00003 -0.00002 0.00000 -0.00002 2.61081 R13 2.28758 0.00009 0.00001 0.00025 0.00026 2.28784 R14 2.60878 -0.00006 -0.00006 -0.00007 -0.00012 2.60866 R15 2.74569 0.00007 0.00000 0.00013 0.00013 2.74582 R16 2.74787 -0.00001 -0.00015 -0.00003 -0.00018 2.74770 R17 2.06927 0.00001 -0.00002 0.00000 -0.00002 2.06925 R18 2.06757 0.00001 0.00002 0.00004 0.00006 2.06763 R19 2.06977 0.00001 0.00000 0.00002 0.00001 2.06979 R20 2.06703 0.00013 0.00002 0.00044 0.00046 2.06749 R21 2.07003 -0.00001 0.00002 0.00004 0.00005 2.07008 R22 2.06972 0.00017 -0.00029 0.00025 -0.00004 2.06968 A1 2.32462 0.00104 0.00027 -0.00142 -0.00124 2.32339 A2 2.11245 0.00148 -0.00013 0.00147 0.00125 2.11370 A3 1.84610 -0.00252 0.00000 0.00000 0.00000 1.84610 A4 2.32679 0.00172 -0.00004 0.00083 0.00072 2.32751 A5 1.84452 -0.00321 0.00000 0.00000 0.00000 1.84452 A6 2.11181 0.00149 0.00016 -0.00082 -0.00073 2.11109 A7 2.05559 -0.00024 0.00075 -0.00098 -0.00027 2.05532 A8 1.29676 0.00305 0.00000 0.00000 0.00000 1.29676 A9 2.07243 -0.00101 0.00046 0.00078 0.00120 2.07363 A10 1.80978 -0.00066 0.00254 0.00241 0.00494 1.81472 A11 2.07306 0.00086 -0.00077 0.00116 0.00045 2.07351 A12 1.95898 -0.00146 -0.00310 -0.00484 -0.00794 1.95104 A13 1.29581 0.00268 0.00000 0.00000 0.00000 1.29581 A14 2.04003 -0.00035 0.00022 -0.00002 0.00016 2.04019 A15 2.11438 -0.00077 0.00019 -0.00101 -0.00091 2.11347 A16 1.84922 -0.00084 -0.00127 -0.00456 -0.00585 1.84337 A17 1.91429 -0.00110 0.00423 0.00427 0.00852 1.92281 A18 2.05276 0.00079 -0.00154 0.00097 -0.00054 2.05222 A19 2.26087 -0.00030 -0.00024 -0.00136 -0.00159 2.25929 A20 1.89766 0.00027 -0.00010 0.00111 0.00102 1.89869 A21 2.12418 0.00002 0.00018 0.00028 0.00047 2.12464 A22 2.22217 0.00007 0.00033 0.00054 0.00087 2.22304 A23 1.93607 0.00004 -0.00021 -0.00002 -0.00023 1.93584 A24 2.12479 -0.00011 -0.00010 -0.00053 -0.00063 2.12416 A25 2.03428 0.00004 -0.00002 0.00009 0.00008 2.03436 A26 2.02520 0.00023 0.00016 0.00138 0.00153 2.02674 A27 1.79031 0.00007 0.00001 0.00040 0.00041 1.79072 A28 1.89756 -0.00002 -0.00006 -0.00013 -0.00019 1.89737 A29 1.92557 0.00004 0.00002 0.00022 0.00025 1.92582 A30 1.95522 -0.00002 0.00001 -0.00013 -0.00011 1.95511 A31 1.95572 -0.00003 0.00003 -0.00014 -0.00010 1.95561 A32 1.93383 -0.00003 -0.00002 -0.00018 -0.00020 1.93363 A33 1.79185 0.00005 -0.00014 0.00029 0.00015 1.79199 A34 1.92627 0.00000 -0.00019 0.00008 -0.00012 1.92615 A35 1.89158 0.00004 0.00064 0.00052 0.00116 1.89274 A36 1.95688 0.00003 0.00008 0.00035 0.00042 1.95730 A37 1.95971 -0.00006 -0.00008 -0.00062 -0.00070 1.95901 A38 1.93189 -0.00004 -0.00027 -0.00052 -0.00079 1.93110 D1 0.00637 0.00022 -0.00339 0.00645 0.00305 0.00942 D2 3.13587 0.00005 -0.00231 0.00522 0.00289 3.13876 D3 -3.12966 0.00025 -0.00110 0.00122 0.00014 -3.12952 D4 -0.00016 0.00007 -0.00002 -0.00001 -0.00001 -0.00017 D5 -3.13674 -0.00003 0.00199 -0.00444 -0.00246 -3.13920 D6 1.39757 -0.00039 0.00349 0.00076 0.00423 1.40180 D7 -1.32527 0.00027 0.00694 0.00075 0.00770 -1.31758 D8 0.00011 -0.00005 0.00001 0.00000 0.00001 0.00012 D9 -1.74875 -0.00041 0.00151 0.00519 0.00670 -1.74206 D10 1.81158 0.00025 0.00496 0.00519 0.01016 1.82175 D11 1.70112 0.00074 0.00277 0.00299 0.00575 1.70687 D12 0.00011 -0.00005 0.00001 0.00000 0.00001 0.00012 D13 -1.86936 0.00001 0.00363 0.00565 0.00928 -1.86009 D14 -1.45074 0.00060 0.00367 0.00195 0.00563 -1.44511 D15 3.13144 -0.00019 0.00091 -0.00103 -0.00011 3.13133 D16 1.26196 -0.00013 0.00453 0.00463 0.00916 1.27112 D17 -0.00010 0.00004 -0.00001 0.00000 -0.00001 -0.00010 D18 1.99099 0.00033 0.00038 0.00082 0.00123 1.99222 D19 -2.05999 0.00004 0.00045 0.00164 0.00205 -2.05794 D20 -2.01512 -0.00025 -0.00023 0.00149 0.00124 -2.01388 D21 -0.02404 0.00003 0.00017 0.00232 0.00248 -0.02156 D22 2.20817 -0.00025 0.00024 0.00314 0.00330 2.21147 D23 2.00932 0.00009 0.00079 0.00143 0.00226 2.01157 D24 -2.28278 0.00038 0.00118 0.00225 0.00350 -2.27929 D25 -0.05057 0.00009 0.00125 0.00307 0.00431 -0.04626 D26 2.34419 0.00133 0.00237 0.01337 0.01575 2.35995 D27 -0.83062 0.00125 -0.00191 0.01441 0.01251 -0.81811 D28 -1.23062 0.00032 0.00363 0.01554 0.01914 -1.21147 D29 1.87776 0.00024 -0.00065 0.01657 0.01590 1.89365 D30 0.88280 -0.00121 0.00382 0.01555 0.01937 0.90217 D31 -2.29201 -0.00129 -0.00046 0.01657 0.01612 -2.27589 D32 2.91090 -0.00114 -0.00007 -0.00858 -0.00866 2.90224 D33 -0.21155 -0.00114 -0.00146 -0.00803 -0.00947 -0.22102 D34 -1.92259 0.00124 0.00233 -0.00644 -0.00412 -1.92671 D35 1.23815 0.00125 0.00094 -0.00584 -0.00492 1.23323 D36 0.19099 -0.00021 0.00303 -0.00838 -0.00534 0.18565 D37 -2.93146 -0.00020 0.00164 -0.00779 -0.00614 -2.93760 D38 3.14108 0.00004 0.00163 -0.00092 0.00072 -3.14139 D39 -0.03062 -0.00004 -0.00224 -0.00003 -0.00228 -0.03290 D40 -3.07239 0.00008 -0.00417 0.00139 -0.00278 -3.07516 D41 0.08711 0.00009 -0.00548 0.00193 -0.00355 0.08356 D42 2.92858 0.00000 -0.00026 -0.00121 -0.00147 2.92711 D43 -1.28164 0.00000 -0.00026 -0.00121 -0.00148 -1.28311 D44 0.84234 -0.00002 -0.00031 -0.00138 -0.00169 0.84065 D45 -2.91878 -0.00008 -0.00036 -0.00582 -0.00617 -2.92495 D46 -0.83002 -0.00002 -0.00044 -0.00521 -0.00565 -0.83567 D47 1.28817 -0.00004 -0.00048 -0.00548 -0.00596 1.28221 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.043090 0.001800 NO RMS Displacement 0.012586 0.001200 NO Predicted change in Energy=-1.542547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620657 1.767081 -0.873832 2 1 0 1.314104 1.991752 -1.655665 3 6 0 -0.700047 1.960151 -0.735731 4 1 0 -1.449754 2.388022 -1.367568 5 6 0 -1.071765 1.373726 0.686667 6 1 0 -1.149070 2.064902 1.510069 7 6 0 1.093561 1.057712 0.459736 8 1 0 1.558658 1.683246 1.207452 9 6 0 -1.804308 0.101113 0.758951 10 6 0 1.400884 -0.375794 0.487007 11 8 0 -1.613012 -0.855261 1.471888 12 8 0 1.980065 -0.986740 1.357074 13 8 0 -2.859061 0.143623 -0.132372 14 8 0 0.955075 -0.997321 -0.662158 15 6 0 -3.701742 -1.038234 -0.198613 16 1 0 -4.562548 -0.685771 -0.776375 17 1 0 -3.155047 -1.830404 -0.718935 18 1 0 -3.986602 -1.359689 0.808943 19 6 0 1.125081 -2.440335 -0.716715 20 1 0 0.925215 -2.665986 -1.768436 21 1 0 2.143505 -2.715537 -0.421652 22 1 0 0.391178 -2.901299 -0.047072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068929 0.000000 3 C 1.341867 2.214516 0.000000 4 H 2.217193 2.806945 1.069744 0.000000 5 C 2.335418 3.400124 1.582809 2.321972 0.000000 6 H 2.983892 4.011788 2.292643 2.911291 1.077818 7 C 1.582797 2.322927 2.336786 3.402531 2.200000 8 H 2.284429 2.890056 2.992388 4.022187 2.699286 9 C 3.364801 4.373715 2.628591 3.142888 1.470166 10 C 2.655664 3.194346 3.371296 4.382267 3.035568 11 O 4.167536 5.143450 3.692375 4.313705 2.424438 12 O 3.795848 4.288533 4.499667 5.529589 3.915981 13 O 3.910731 4.811580 2.885335 2.923898 2.319139 14 O 2.792590 3.170254 3.389908 4.212048 3.398421 15 C 5.197004 6.038421 4.276562 4.263465 3.676690 16 H 5.735119 6.517462 4.682037 4.414430 4.309012 17 H 5.217455 5.954800 4.516150 4.596071 4.072128 18 H 5.816808 6.738244 4.920244 5.021766 3.997847 19 C 4.240457 4.534396 4.764003 5.510573 4.619812 20 H 4.532676 4.675304 5.010898 5.598586 5.131737 21 H 4.755776 4.936524 5.481468 6.312891 5.318684 22 H 4.746574 5.232715 5.029783 5.754099 4.577599 6 7 8 9 10 6 H 0.000000 7 C 2.673392 0.000000 8 H 2.751187 1.080133 0.000000 9 C 2.202268 3.066310 3.743507 0.000000 10 C 3.675040 1.466332 2.187140 3.251869 0.000000 11 O 2.957034 3.465466 4.071048 1.208108 3.206781 12 O 4.373490 2.402268 2.707175 3.982795 1.210670 13 O 3.051720 4.099923 4.866396 1.381581 4.335961 14 O 4.303859 2.345418 3.323431 3.292461 1.380443 15 C 4.366370 5.274595 6.087305 2.411493 5.190924 16 H 4.944276 6.046427 6.856893 3.253352 6.103666 17 H 4.915874 5.270783 6.186738 2.781978 4.932210 18 H 4.502331 5.636828 6.337837 2.626566 5.486046 19 C 5.516111 3.690713 4.571031 4.149441 2.405689 20 H 6.118215 4.342697 5.307822 4.636250 3.249348 21 H 6.117614 4.014553 4.727084 4.991250 2.617546 22 H 5.427725 4.052649 4.894374 3.805826 2.771808 11 12 13 14 15 11 O 0.000000 12 O 3.597314 0.000000 13 O 2.263638 5.187804 0.000000 14 O 3.342066 2.264512 4.016224 0.000000 15 C 2.680830 5.891158 1.453027 4.680010 0.000000 16 H 3.712571 6.888249 2.001126 5.527592 1.095001 17 H 2.851050 5.602763 2.080492 4.194085 1.094141 18 H 2.515527 6.003386 2.101754 5.168715 1.095285 19 C 3.847024 2.672926 4.784525 1.454018 5.052973 20 H 4.496779 3.701539 4.989123 2.002295 5.150015 21 H 4.599733 2.485823 5.769241 2.102969 6.085229 22 H 3.241958 2.856873 4.454534 2.078808 4.499552 16 17 18 19 20 16 H 0.000000 17 H 1.815088 0.000000 18 H 1.816347 1.802074 0.000000 19 C 5.952409 4.323368 5.442860 0.000000 20 H 5.917853 4.295135 5.698705 1.094067 0.000000 21 H 7.015478 5.380195 6.397726 1.095439 1.816732 22 H 5.475386 3.764827 4.719563 1.095228 1.817598 21 22 21 H 0.000000 22 H 1.801518 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811879 2.069796 0.867284 2 1 0 -1.471947 2.430683 1.626677 3 6 0 0.522207 2.092862 0.724843 4 1 0 1.318984 2.471324 1.330043 5 6 0 0.818305 1.367052 -0.650224 6 1 0 0.976598 1.984041 -1.519683 7 6 0 -1.368897 1.329794 -0.416217 8 1 0 -1.756829 1.952168 -1.209215 9 6 0 1.392596 0.013879 -0.627836 10 6 0 -1.846187 -0.054835 -0.344615 11 8 0 1.086579 -0.960631 -1.272979 12 8 0 -2.496076 -0.651873 -1.173416 13 8 0 2.446391 -0.007509 0.265374 14 8 0 -1.476214 -0.642557 0.848417 15 6 0 3.141166 -1.274227 0.420296 16 1 0 4.039086 -0.987582 0.977611 17 1 0 2.504217 -1.956361 0.991377 18 1 0 3.383584 -1.697914 -0.560199 19 6 0 -1.818178 -2.047285 1.003237 20 1 0 -1.645001 -2.220380 2.069553 21 1 0 -2.862800 -2.218542 0.721414 22 1 0 -1.146124 -2.639088 0.372653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2359452 0.7365438 0.5889522 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.1272309207 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002133 0.000546 0.001535 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131588254428 A.U. after 13 cycles NFock= 12 Conv=0.26D-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 -0.000681352 -0.021556849 0.045950794 2 1 -0.000057723 0.000150974 -0.000018916 3 6 0.003549037 -0.020862770 0.044500214 4 1 0.000007349 -0.000120907 0.000040964 5 6 0.080266869 0.009036818 -0.053550392 6 1 0.000154330 0.000143206 0.000004419 7 6 -0.082782764 0.033061315 -0.036562580 8 1 -0.000329595 0.000130209 -0.000015070 9 6 -0.000207947 0.000343202 -0.000524276 10 6 -0.000266536 -0.000238763 0.000028574 11 8 0.000037468 -0.000143754 0.000313324 12 8 0.000026869 0.000123900 -0.000213533 13 8 0.000196028 -0.000176749 -0.000009912 14 8 0.000147802 -0.000046127 -0.000044350 15 6 0.000020210 0.000027390 0.000010276 16 1 -0.000002900 -0.000006058 0.000006951 17 1 -0.000001820 0.000006435 -0.000009289 18 1 -0.000004248 -0.000007181 0.000002924 19 6 0.000095826 0.000120937 0.000021011 20 1 -0.000036491 0.000014860 -0.000008770 21 1 -0.000023333 0.000043602 -0.000029647 22 1 -0.000107077 -0.000043691 0.000107285 ------------------------------------------------------------------- Cartesian Forces: Max 0.082782764 RMS 0.018942019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065301626 RMS 0.009828726 Search for a local minimum. Step number 10 out of a maximum of 117 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 6 7 8 9 10 DE= -2.31D-05 DEPred=-1.54D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-02 DXNew= 2.4000D+00 1.5949D-01 Trust test= 1.50D+00 RLast= 5.32D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00232 0.00667 0.00741 0.00950 0.00981 Eigenvalues --- 0.01213 0.01806 0.01987 0.02455 0.02669 Eigenvalues --- 0.02968 0.03535 0.03782 0.04341 0.07352 Eigenvalues --- 0.07780 0.09272 0.10185 0.10266 0.10302 Eigenvalues --- 0.10918 0.10924 0.15752 0.15932 0.15993 Eigenvalues --- 0.16001 0.16009 0.16033 0.16102 0.16435 Eigenvalues --- 0.24350 0.24567 0.25012 0.25086 0.25208 Eigenvalues --- 0.27045 0.32092 0.32276 0.32968 0.33804 Eigenvalues --- 0.34223 0.34246 0.34297 0.34325 0.34331 Eigenvalues --- 0.34547 0.37852 0.37906 0.37998 0.42837 Eigenvalues --- 0.49992 0.56282 1.01886 1.03395 999.99992 Eigenvalues --- 999.99999 999.999991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000011000.00002 Eigenvalue 55 is 1.00D+03 Eigenvector: D4 D8 D12 D17 D9 1 0.45213 -0.32544 -0.32516 0.27581 -0.20739 D11 D13 D10 D2 D3 1 -0.20649 -0.20360 -0.20338 0.15668 0.15576 Eigenvalue 56 is 1.00D+03 Eigenvector: R2 R7 A13 A3 R5 1 0.52145 -0.47076 0.38359 -0.25637 0.24321 D35 A2 A1 D33 A5 1 0.19423 0.16493 0.16468 -0.15539 0.14191 Eigenvalue 57 is 1.00D+03 Eigenvector: R5 R3 A5 A2 A1 1 0.53837 -0.48273 0.35154 -0.33409 -0.33398 A3 A6 A4 A13 A17 1 -0.17668 0.15987 0.15972 -0.10957 -0.08973 Eigenvalue 58 is 1.00D+03 Eigenvector: A17 A3 A8 D35 A4 1 0.52681 -0.34561 -0.27433 -0.22374 -0.19688 A6 D33 D10 A12 D34 1 -0.19623 0.19014 -0.18776 0.17567 -0.17229 Eigenvalue 59 is 1.00D+03 Eigenvector: A3 A5 A8 A1 A2 1 0.53162 0.49398 -0.26520 0.19676 0.19670 R7 A6 A4 D35 A13 1 -0.19270 0.18467 0.18454 -0.16460 -0.16065 Eigenvalue 60 is 1.00D+03 Eigenvector: R2 A13 A8 R3 R7 1 0.42281 -0.41379 0.39741 0.31541 0.30578 A4 A6 R5 A10 D26 1 -0.20849 -0.20836 0.18164 0.15653 0.15622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.39081820D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.42963 -1.41976 -0.09379 0.06903 0.01488 Iteration 1 RMS(Cart)= 0.03590961 RMS(Int)= 0.00049320 Iteration 2 RMS(Cart)= 0.00067057 RMS(Int)= 0.00002193 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00002193 Iteration 1 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01998 0.00001 0.00031 0.00001 0.00033 2.02031 R2 2.53576 -0.02003 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.05307 0.00000 0.00000 0.00000 2.99105 R4 2.02152 -0.00008 -0.00011 0.00001 -0.00010 2.02142 R5 2.99108 -0.05282 0.00000 0.00000 0.00000 2.99108 R6 2.03678 0.00008 -0.00023 0.00020 -0.00003 2.03675 R7 4.15740 -0.06530 0.00000 0.00000 0.00000 4.15740 R8 2.77821 -0.00007 0.00032 -0.00073 -0.00041 2.77780 R9 2.04116 -0.00008 -0.00063 0.00035 -0.00028 2.04087 R10 2.77097 -0.00001 -0.00003 0.00032 0.00028 2.77125 R11 2.28299 0.00030 -0.00006 0.00031 0.00025 2.28324 R12 2.61081 -0.00016 -0.00001 -0.00073 -0.00074 2.61007 R13 2.28784 -0.00020 0.00016 0.00002 0.00018 2.28801 R14 2.60866 -0.00010 -0.00059 0.00002 -0.00058 2.60808 R15 2.74582 -0.00002 0.00036 -0.00055 -0.00019 2.74563 R16 2.74770 -0.00015 -0.00077 -0.00024 -0.00101 2.74668 R17 2.06925 0.00000 0.00001 -0.00012 -0.00010 2.06915 R18 2.06763 0.00000 0.00009 -0.00001 0.00007 2.06770 R19 2.06979 0.00001 0.00005 -0.00003 0.00002 2.06980 R20 2.06749 0.00001 0.00061 -0.00008 0.00053 2.06802 R21 2.07008 -0.00004 -0.00005 -0.00006 -0.00011 2.06997 R22 2.06968 0.00016 0.00019 0.00018 0.00036 2.07004 A1 2.32339 0.00116 -0.00208 -0.00041 -0.00251 2.32088 A2 2.11370 0.00138 0.00208 0.00045 0.00251 2.11621 A3 1.84610 -0.00254 0.00000 0.00000 0.00000 1.84610 A4 2.32751 0.00165 0.00112 0.00018 0.00128 2.32880 A5 1.84452 -0.00321 0.00000 0.00000 0.00000 1.84452 A6 2.11109 0.00156 -0.00114 -0.00020 -0.00136 2.10973 A7 2.05532 -0.00027 -0.00108 -0.00044 -0.00151 2.05380 A8 1.29676 0.00303 0.00000 0.00000 0.00000 1.29676 A9 2.07363 -0.00095 0.00097 0.00157 0.00253 2.07616 A10 1.81472 -0.00073 0.00690 -0.00092 0.00603 1.82075 A11 2.07351 0.00082 0.00153 0.00025 0.00181 2.07532 A12 1.95104 -0.00133 -0.01051 -0.00210 -0.01257 1.93847 A13 1.29581 0.00273 0.00000 0.00000 0.00000 1.29581 A14 2.04019 -0.00030 -0.00030 0.00052 0.00025 2.04044 A15 2.11347 -0.00083 -0.00153 -0.00050 -0.00198 2.11149 A16 1.84337 -0.00073 -0.00990 0.00066 -0.00924 1.83414 A17 1.92281 -0.00129 0.01040 0.00038 0.01079 1.93360 A18 2.05222 0.00082 0.00111 -0.00045 0.00074 2.05296 A19 2.25929 -0.00023 -0.00230 -0.00140 -0.00367 2.25562 A20 1.89869 0.00024 0.00155 0.00125 0.00284 1.90152 A21 2.12464 -0.00001 0.00050 0.00022 0.00076 2.12540 A22 2.22304 -0.00001 0.00138 -0.00033 0.00106 2.22410 A23 1.93584 0.00003 -0.00055 0.00044 -0.00011 1.93573 A24 2.12416 -0.00002 -0.00083 -0.00013 -0.00095 2.12321 A25 2.03436 -0.00002 0.00028 -0.00069 -0.00040 2.03396 A26 2.02674 -0.00015 0.00125 -0.00038 0.00087 2.02760 A27 1.79072 0.00001 0.00069 -0.00036 0.00033 1.79105 A28 1.89737 -0.00001 -0.00019 -0.00021 -0.00040 1.89697 A29 1.92582 0.00001 0.00048 -0.00013 0.00035 1.92617 A30 1.95511 -0.00001 -0.00027 0.00018 -0.00009 1.95502 A31 1.95561 -0.00001 -0.00026 0.00019 -0.00007 1.95554 A32 1.93363 0.00000 -0.00036 0.00027 -0.00009 1.93354 A33 1.79199 -0.00003 0.00010 -0.00056 -0.00046 1.79153 A34 1.92615 -0.00004 -0.00047 -0.00009 -0.00056 1.92559 A35 1.89274 -0.00003 0.00114 0.00051 0.00166 1.89440 A36 1.95730 0.00003 0.00076 0.00017 0.00093 1.95823 A37 1.95901 0.00001 -0.00070 -0.00017 -0.00088 1.95813 A38 1.93110 0.00004 -0.00074 0.00011 -0.00063 1.93047 D1 0.00942 0.00012 0.00411 0.00696 0.01107 0.02048 D2 3.13876 -0.00009 0.00362 0.00153 0.00514 -3.13928 D3 -3.12952 0.00018 0.00047 0.00543 0.00590 -3.12361 D4 -0.00017 -0.00003 -0.00002 0.00000 -0.00002 -0.00019 D5 -3.13920 0.00008 -0.00308 -0.00130 -0.00439 3.13959 D6 1.40180 -0.00042 0.00812 -0.00197 0.00618 1.40798 D7 -1.31758 0.00018 0.00937 -0.00080 0.00855 -1.30903 D8 0.00012 0.00002 0.00001 0.00001 0.00002 0.00014 D9 -1.74206 -0.00048 0.01121 -0.00066 0.01059 -1.73147 D10 1.82175 0.00012 0.01246 0.00050 0.01296 1.83471 D11 1.70687 0.00073 0.00819 -0.00093 0.00726 1.71413 D12 0.00012 0.00002 0.00001 0.00000 0.00002 0.00014 D13 -1.86009 -0.00006 0.01221 0.00260 0.01481 -1.84528 D14 -1.44511 0.00056 0.00780 -0.00554 0.00227 -1.44284 D15 3.13133 -0.00015 -0.00038 -0.00460 -0.00498 3.12635 D16 1.27112 -0.00023 0.01182 -0.00200 0.00981 1.28093 D17 -0.00010 -0.00002 -0.00001 0.00000 -0.00001 -0.00012 D18 1.99222 0.00029 0.00149 0.00044 0.00196 1.99418 D19 -2.05794 -0.00001 0.00290 0.00057 0.00343 -2.05451 D20 -2.01388 -0.00031 0.00245 0.00028 0.00273 -2.01115 D21 -0.02156 0.00000 0.00395 0.00072 0.00471 -0.01685 D22 2.21147 -0.00030 0.00536 0.00085 0.00618 2.21765 D23 2.01157 0.00005 0.00231 0.00196 0.00429 2.01586 D24 -2.27929 0.00036 0.00382 0.00241 0.00627 -2.27302 D25 -0.04626 0.00005 0.00522 0.00255 0.00773 -0.03853 D26 2.35995 0.00131 0.02294 0.02219 0.04514 2.40508 D27 -0.81811 0.00136 0.01828 0.02461 0.04286 -0.77525 D28 -1.21147 0.00024 0.02632 0.02563 0.05196 -1.15951 D29 1.89365 0.00029 0.02166 0.02800 0.04969 1.94334 D30 0.90217 -0.00130 0.02797 0.02276 0.05071 0.95288 D31 -2.27589 -0.00125 0.02331 0.02513 0.04843 -2.22746 D32 2.90224 -0.00112 -0.01091 -0.01225 -0.02316 2.87908 D33 -0.22102 -0.00109 -0.01199 -0.01153 -0.02351 -0.24453 D34 -1.92671 0.00119 -0.00547 -0.01216 -0.01769 -1.94440 D35 1.23323 0.00122 -0.00654 -0.01142 -0.01805 1.21518 D36 0.18565 -0.00025 -0.00945 -0.01127 -0.02065 0.16500 D37 -2.93760 -0.00022 -0.01052 -0.01055 -0.02101 -2.95861 D38 -3.14139 -0.00002 0.00125 -0.00187 -0.00062 3.14117 D39 -0.03290 0.00001 -0.00305 0.00024 -0.00281 -0.03572 D40 -3.07516 0.00006 0.00015 -0.00178 -0.00163 -3.07680 D41 0.08356 0.00009 -0.00089 -0.00110 -0.00199 0.08157 D42 2.92711 -0.00001 -0.00192 -0.00218 -0.00410 2.92301 D43 -1.28311 -0.00001 -0.00196 -0.00225 -0.00421 -1.28732 D44 0.84065 -0.00001 -0.00223 -0.00214 -0.00436 0.83629 D45 -2.92495 -0.00005 -0.00807 -0.00785 -0.01592 -2.94088 D46 -0.83567 -0.00004 -0.00736 -0.00800 -0.01536 -0.85102 D47 1.28221 -0.00004 -0.00782 -0.00759 -0.01542 1.26679 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.142006 0.001800 NO RMS Displacement 0.036011 0.001200 NO Predicted change in Energy=-2.322666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616273 1.768212 -0.870216 2 1 0 1.307795 1.989751 -1.654879 3 6 0 -0.701605 1.976034 -0.726640 4 1 0 -1.450875 2.407805 -1.356248 5 6 0 -1.073918 1.393924 0.697374 6 1 0 -1.146411 2.088165 1.518611 7 6 0 1.086785 1.053754 0.461480 8 1 0 1.552811 1.675678 1.211410 9 6 0 -1.803702 0.120414 0.776977 10 6 0 1.393085 -0.380250 0.481090 11 8 0 -1.633421 -0.812506 1.525649 12 8 0 1.989966 -0.993630 1.337504 13 8 0 -2.825491 0.130166 -0.152290 14 8 0 0.921783 -1.000212 -0.658340 15 6 0 -3.657532 -1.059287 -0.214712 16 1 0 -4.501469 -0.728899 -0.829139 17 1 0 -3.088496 -1.860323 -0.696135 18 1 0 -3.972949 -1.356940 0.791062 19 6 0 1.090194 -2.442598 -0.719746 20 1 0 0.850069 -2.667649 -1.763436 21 1 0 2.119253 -2.716820 -0.463434 22 1 0 0.382882 -2.905835 -0.023280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069101 0.000000 3 C 1.341867 2.213482 0.000000 4 H 2.217749 2.806102 1.069691 0.000000 5 C 2.335418 3.400097 1.582809 2.321080 0.000000 6 H 2.985954 4.012960 2.291632 2.908553 1.077801 7 C 1.582797 2.324631 2.336786 3.402544 2.200000 8 H 2.284476 2.893835 2.988083 4.018832 2.691342 9 C 3.359280 4.369183 2.630363 3.147586 1.469949 10 C 2.654308 3.191636 3.376153 4.386019 3.046403 11 O 4.178684 5.159375 3.703653 4.325397 2.422275 12 O 3.793261 4.280219 4.508231 5.537639 3.936695 13 O 3.878705 4.774922 2.871933 2.920055 2.320996 14 O 2.793277 3.175212 3.390884 4.210838 3.398922 15 C 5.166222 6.002098 4.267640 4.265345 3.677663 16 H 5.694606 6.466874 4.665420 4.407140 4.311001 17 H 5.188631 5.921963 4.518387 4.618925 4.073146 18 H 5.795463 6.713362 4.910584 5.014490 3.997551 19 C 4.240066 4.535146 4.768113 5.512583 4.627149 20 H 4.530934 4.681098 5.004641 5.587519 5.123835 21 H 4.747623 4.922379 5.481733 6.309097 5.333107 22 H 4.755889 5.242551 5.050096 5.777043 4.596687 6 7 8 9 10 6 H 0.000000 7 C 2.678562 0.000000 8 H 2.747784 1.079983 0.000000 9 C 2.203201 3.053781 3.724749 0.000000 10 C 3.690333 1.466483 2.187628 3.249254 0.000000 11 O 2.941279 3.466252 4.054859 1.208241 3.230740 12 O 4.400809 2.403110 2.707805 3.993394 1.210763 13 O 3.073269 4.066403 4.839195 1.381190 4.296286 14 O 4.307506 2.345208 3.324837 3.277835 1.380137 15 C 4.383673 5.237435 6.054876 2.410773 5.143341 16 H 4.970332 6.006009 6.826430 3.252521 6.048473 17 H 4.926190 5.221580 6.138710 2.782818 4.864262 18 H 4.515240 5.614356 6.317238 2.624578 5.462996 19 C 5.526342 3.690499 4.572042 4.145339 2.405624 20 H 6.113552 4.342249 5.311124 4.611885 3.250378 21 H 6.138480 4.017298 4.734975 4.997808 2.622786 22 H 5.445750 4.050780 4.887070 3.818342 2.766492 11 12 13 14 15 11 O 0.000000 12 O 3.632786 0.000000 13 O 2.263878 5.164400 0.000000 14 O 3.366617 2.263725 3.946632 0.000000 15 C 2.680818 5.857296 1.452923 4.601133 0.000000 16 H 3.711836 6.848588 2.001255 5.432721 1.094946 17 H 2.855082 5.538738 2.080141 4.101654 1.094180 18 H 2.511856 5.998913 2.101918 5.117268 1.095293 19 C 3.888068 2.672335 4.719503 1.453482 4.970866 20 H 4.519663 3.703719 4.892167 2.001681 5.030292 21 H 4.654613 2.495892 5.714248 2.102062 6.015025 22 H 3.293430 2.844465 4.419004 2.079691 4.446496 16 17 18 19 20 16 H 0.000000 17 H 1.815022 0.000000 18 H 1.816266 1.802056 0.000000 19 C 5.849396 4.219129 5.394128 0.000000 20 H 5.768069 4.159711 5.612924 1.094348 0.000000 21 H 6.922394 5.282839 6.366943 1.095379 1.817485 22 H 5.407896 3.687315 4.694198 1.095419 1.817453 21 22 21 H 0.000000 22 H 1.801235 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805890 2.061629 0.883451 2 1 0 -1.464447 2.414062 1.648350 3 6 0 0.527373 2.097835 0.736126 4 1 0 1.324356 2.473152 1.342915 5 6 0 0.824477 1.387548 -0.646808 6 1 0 0.980488 2.015532 -1.508755 7 6 0 -1.361382 1.328776 -0.404804 8 1 0 -1.748625 1.955234 -1.194713 9 6 0 1.393140 0.032056 -0.642939 10 6 0 -1.840593 -0.055592 -0.338071 11 8 0 1.109476 -0.917706 -1.333831 12 8 0 -2.508723 -0.643455 -1.159026 13 8 0 2.409318 -0.025353 0.290749 14 8 0 -1.447517 -0.656618 0.840504 15 6 0 3.089871 -1.301252 0.431873 16 1 0 3.968413 -1.038852 1.030387 17 1 0 2.427679 -1.995509 0.957931 18 1 0 3.365640 -1.696901 -0.551529 19 6 0 -1.790822 -2.061090 0.989532 20 1 0 -1.579033 -2.248650 2.046681 21 1 0 -2.845909 -2.223080 0.743752 22 1 0 -1.146039 -2.649408 0.327656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2248623 0.7440413 0.5943999 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.4141469915 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.005145 -0.000099 0.000379 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131622761207 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 -0.000846643 -0.021031505 0.045855418 2 1 0.000004870 -0.000171524 0.000064534 3 6 0.003273020 -0.021255710 0.044436492 4 1 0.000138547 0.000126903 0.000034467 5 6 0.080292741 0.007682179 -0.054117973 6 1 0.000154897 -0.000017286 0.000090834 7 6 -0.082375035 0.034298725 -0.036240529 8 1 -0.000095813 0.000127735 -0.000007146 9 6 -0.000446195 0.000858885 -0.000371852 10 6 -0.000207131 -0.000288860 0.000378033 11 8 0.000083982 -0.000406850 0.000350649 12 8 -0.000097388 0.000283602 -0.000247493 13 8 0.000248837 -0.000184946 -0.000033089 14 8 -0.000113878 0.000133630 -0.000267804 15 6 -0.000014714 -0.000063602 -0.000026175 16 1 -0.000012430 0.000008275 -0.000007257 17 1 -0.000012944 0.000016035 -0.000008875 18 1 -0.000007163 -0.000005236 0.000020304 19 6 0.000021592 -0.000183145 0.000047264 20 1 0.000058019 0.000030243 0.000072946 21 1 -0.000009337 0.000036128 -0.000080065 22 1 -0.000037832 0.000006326 0.000057314 ------------------------------------------------------------------- Cartesian Forces: Max 0.082375035 RMS 0.018947769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065268911 RMS 0.009821044 Search for a local minimum. Step number 11 out of a maximum of 117 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 6 7 8 9 10 11 DE= -3.45D-05 DEPred=-2.32D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.4000D+00 4.1360D-01 Trust test= 1.49D+00 RLast= 1.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00112 0.00656 0.00740 0.00952 0.00981 Eigenvalues --- 0.01210 0.01663 0.01987 0.02478 0.02667 Eigenvalues --- 0.03160 0.03565 0.03870 0.05552 0.07021 Eigenvalues --- 0.07493 0.09403 0.10213 0.10266 0.10328 Eigenvalues --- 0.10917 0.10972 0.15912 0.15955 0.16000 Eigenvalues --- 0.16008 0.16032 0.16052 0.16427 0.16478 Eigenvalues --- 0.24372 0.24485 0.25011 0.25120 0.25365 Eigenvalues --- 0.27073 0.32096 0.32306 0.33013 0.33904 Eigenvalues --- 0.34223 0.34242 0.34257 0.34307 0.34332 Eigenvalues --- 0.34849 0.37847 0.37945 0.38042 0.42811 Eigenvalues --- 0.49877 0.57224 1.02107 1.03335 999.99995 Eigenvalues --- 999.999981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00001 Eigenvalue 55 is 1.00D+03 Eigenvector: D4 D8 D12 D17 D9 1 0.45218 -0.32525 -0.32519 0.27582 -0.20715 D11 D10 D13 D2 D3 1 -0.20603 -0.20385 -0.20355 0.15708 0.15523 Eigenvalue 56 is 1.00D+03 Eigenvector: A3 A4 A6 R3 A5 1 0.53696 0.35131 0.35121 -0.31217 -0.24491 A1 A2 A13 R5 R2 1 -0.24455 -0.24455 -0.23669 0.19715 -0.13036 Eigenvalue 57 is 1.00D+03 Eigenvector: A5 A3 R2 R7 R3 1 0.46931 0.45868 0.37206 -0.36057 0.26397 A2 A1 A8 A13 D30 1 -0.24281 -0.24274 -0.19217 0.13506 0.08226 Eigenvalue 58 is 1.00D+03 Eigenvector: A13 R5 R3 A4 A6 1 0.66420 0.38484 -0.31982 0.25019 0.25000 D32 A3 D34 A17 A18 1 -0.12512 -0.12410 0.10721 -0.10541 0.10259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.31172698D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.13859 -1.89505 0.67259 0.09651 -0.01264 Iteration 1 RMS(Cart)= 0.04950317 RMS(Int)= 0.00085202 Iteration 2 RMS(Cart)= 0.00116349 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000504 Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02031 -0.00008 0.00018 -0.00017 0.00001 2.02032 R2 2.53576 -0.02001 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.05310 0.00000 0.00000 0.00000 2.99105 R4 2.02142 -0.00007 -0.00019 -0.00008 -0.00027 2.02115 R5 2.99108 -0.05269 0.00000 0.00000 0.00000 2.99108 R6 2.03675 0.00005 0.00019 0.00008 0.00027 2.03702 R7 4.15740 -0.06527 0.00000 0.00000 0.00000 4.15740 R8 2.77780 -0.00012 -0.00068 0.00006 -0.00062 2.77718 R9 2.04087 0.00003 -0.00025 0.00020 -0.00005 2.04082 R10 2.77125 -0.00010 0.00032 -0.00014 0.00019 2.77144 R11 2.28324 0.00054 0.00046 0.00049 0.00095 2.28420 R12 2.61007 -0.00011 -0.00086 0.00004 -0.00082 2.60925 R13 2.28801 -0.00037 -0.00001 -0.00018 -0.00020 2.28781 R14 2.60808 0.00016 -0.00027 0.00010 -0.00017 2.60791 R15 2.74563 0.00006 -0.00039 0.00079 0.00040 2.74603 R16 2.74668 0.00011 -0.00063 0.00041 -0.00022 2.74646 R17 2.06915 0.00002 -0.00010 0.00013 0.00003 2.06918 R18 2.06770 -0.00001 0.00002 0.00001 0.00003 2.06774 R19 2.06980 0.00002 0.00000 0.00014 0.00013 2.06994 R20 2.06802 -0.00009 0.00025 -0.00001 0.00023 2.06825 R21 2.06997 -0.00004 -0.00013 -0.00012 -0.00025 2.06972 R22 2.07004 0.00006 0.00061 -0.00015 0.00047 2.07051 A1 2.32088 0.00138 -0.00190 0.00073 -0.00117 2.31971 A2 2.11621 0.00116 0.00189 -0.00073 0.00116 2.11736 A3 1.84610 -0.00255 0.00000 0.00000 0.00000 1.84610 A4 2.32880 0.00151 0.00088 -0.00043 0.00044 2.32923 A5 1.84452 -0.00321 0.00000 0.00000 0.00000 1.84452 A6 2.10973 0.00170 -0.00095 0.00047 -0.00050 2.10923 A7 2.05380 -0.00027 -0.00177 0.00038 -0.00138 2.05242 A8 1.29676 0.00299 0.00000 0.00000 0.00000 1.29676 A9 2.07616 -0.00084 0.00156 0.00096 0.00252 2.07868 A10 1.82075 -0.00081 0.00239 0.00038 0.00277 1.82352 A11 2.07532 0.00070 0.00204 -0.00042 0.00160 2.07692 A12 1.93847 -0.00113 -0.00700 -0.00215 -0.00914 1.92933 A13 1.29581 0.00277 0.00000 0.00000 0.00000 1.29580 A14 2.04044 -0.00022 -0.00013 -0.00008 -0.00021 2.04023 A15 2.11149 -0.00086 -0.00150 0.00038 -0.00110 2.11039 A16 1.83414 -0.00056 -0.00595 0.00008 -0.00587 1.82827 A17 1.93360 -0.00149 0.00423 0.00060 0.00483 1.93843 A18 2.05296 0.00077 0.00203 -0.00054 0.00150 2.05445 A19 2.25562 -0.00012 -0.00279 -0.00154 -0.00432 2.25130 A20 1.90152 0.00021 0.00245 0.00156 0.00402 1.90554 A21 2.12540 -0.00008 0.00034 -0.00002 0.00033 2.12573 A22 2.22410 -0.00015 0.00031 -0.00024 0.00007 2.22417 A23 1.93573 0.00008 0.00020 0.00034 0.00054 1.93627 A24 2.12321 0.00007 -0.00052 -0.00008 -0.00060 2.12262 A25 2.03396 0.00008 -0.00055 0.00092 0.00038 2.03433 A26 2.02760 -0.00028 0.00005 -0.00026 -0.00021 2.02739 A27 1.79105 -0.00001 0.00002 0.00043 0.00045 1.79150 A28 1.89697 0.00000 -0.00031 -0.00010 -0.00041 1.89655 A29 1.92617 0.00000 0.00015 0.00047 0.00062 1.92679 A30 1.95502 -0.00001 0.00001 -0.00030 -0.00029 1.95473 A31 1.95554 0.00000 0.00002 -0.00022 -0.00020 1.95535 A32 1.93354 0.00001 0.00010 -0.00022 -0.00013 1.93341 A33 1.79153 -0.00001 -0.00044 0.00002 -0.00042 1.79111 A34 1.92559 -0.00004 -0.00030 -0.00063 -0.00093 1.92467 A35 1.89440 -0.00002 0.00077 0.00102 0.00179 1.89619 A36 1.95823 -0.00004 0.00053 -0.00035 0.00018 1.95842 A37 1.95813 0.00005 -0.00050 0.00005 -0.00045 1.95768 A38 1.93047 0.00006 -0.00008 -0.00007 -0.00014 1.93032 D1 0.02048 -0.00009 0.01031 -0.00342 0.00689 0.02738 D2 -3.13928 -0.00027 0.00429 -0.00113 0.00315 -3.13614 D3 -3.12361 0.00003 0.00601 -0.00229 0.00373 -3.11989 D4 -0.00019 -0.00014 -0.00001 0.00000 -0.00002 -0.00021 D5 3.13959 0.00021 -0.00367 0.00097 -0.00270 3.13689 D6 1.40798 -0.00050 0.00308 0.00087 0.00395 1.41193 D7 -1.30903 0.00009 0.00148 0.00163 0.00310 -1.30593 D8 0.00014 0.00010 0.00001 0.00000 0.00001 0.00015 D9 -1.73147 -0.00060 0.00677 -0.00010 0.00666 -1.72480 D10 1.83471 -0.00002 0.00516 0.00066 0.00582 1.84053 D11 1.71413 0.00069 0.00313 0.00036 0.00349 1.71762 D12 0.00014 0.00010 0.00001 0.00000 0.00001 0.00015 D13 -1.84528 -0.00019 0.00830 0.00260 0.01089 -1.83439 D14 -1.44284 0.00055 -0.00196 0.00228 0.00033 -1.44251 D15 3.12635 -0.00004 -0.00507 0.00192 -0.00314 3.12321 D16 1.28093 -0.00034 0.00321 0.00452 0.00774 1.28867 D17 -0.00012 -0.00009 -0.00001 0.00000 -0.00001 -0.00013 D18 1.99418 0.00025 0.00098 -0.00010 0.00088 1.99506 D19 -2.05451 -0.00012 0.00207 -0.00033 0.00175 -2.05276 D20 -2.01115 -0.00040 0.00229 -0.00033 0.00197 -2.00918 D21 -0.01685 -0.00006 0.00328 -0.00043 0.00286 -0.01399 D22 2.21765 -0.00043 0.00437 -0.00066 0.00373 2.22137 D23 2.01586 0.00002 0.00259 0.00131 0.00389 2.01976 D24 -2.27302 0.00036 0.00357 0.00122 0.00478 -2.26824 D25 -0.03853 -0.00001 0.00467 0.00098 0.00565 -0.03287 D26 2.40508 0.00130 0.03846 0.02432 0.06277 2.46785 D27 -0.77525 0.00146 0.03914 0.02431 0.06343 -0.71182 D28 -1.15951 0.00016 0.04277 0.02678 0.06957 -1.08994 D29 1.94334 0.00032 0.04345 0.02677 0.07023 2.01357 D30 0.95288 -0.00140 0.04156 0.02510 0.06666 1.01954 D31 -2.22746 -0.00124 0.04224 0.02509 0.06732 -2.16013 D32 2.87908 -0.00107 -0.01895 -0.00770 -0.02666 2.85242 D33 -0.24453 -0.00105 -0.01873 -0.00909 -0.02782 -0.27235 D34 -1.94440 0.00117 -0.01705 -0.00725 -0.02430 -1.96870 D35 1.21518 0.00118 -0.01684 -0.00863 -0.02546 1.18972 D36 0.16500 -0.00025 -0.02006 -0.00705 -0.02710 0.13789 D37 -2.95861 -0.00023 -0.01984 -0.00843 -0.02827 -2.98688 D38 3.14117 -0.00008 -0.00142 -0.00083 -0.00226 3.13892 D39 -0.03572 0.00006 -0.00090 -0.00089 -0.00178 -0.03750 D40 -3.07680 -0.00001 0.00199 -0.00375 -0.00176 -3.07856 D41 0.08157 0.00001 0.00218 -0.00503 -0.00285 0.07872 D42 2.92301 -0.00001 -0.00343 -0.00186 -0.00528 2.91773 D43 -1.28732 -0.00002 -0.00354 -0.00203 -0.00557 -1.29289 D44 0.83629 -0.00001 -0.00353 -0.00207 -0.00560 0.83070 D45 -2.94088 0.00000 -0.01316 -0.00628 -0.01943 -2.96031 D46 -0.85102 -0.00007 -0.01292 -0.00697 -0.01989 -0.87091 D47 1.26679 -0.00003 -0.01270 -0.00679 -0.01949 1.24730 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.208798 0.001800 NO RMS Displacement 0.049682 0.001200 NO Predicted change in Energy=-1.486488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610259 1.775612 -0.866450 2 1 0 1.297602 1.995089 -1.655362 3 6 0 -0.704509 1.995499 -0.712693 4 1 0 -1.455088 2.432952 -1.336548 5 6 0 -1.071785 1.413745 0.712774 6 1 0 -1.134575 2.108494 1.534571 7 6 0 1.083827 1.053823 0.460201 8 1 0 1.555447 1.671000 1.210513 9 6 0 -1.800595 0.140486 0.798971 10 6 0 1.383369 -0.381800 0.471190 11 8 0 -1.661094 -0.763689 1.588953 12 8 0 2.003378 -0.997815 1.308931 13 8 0 -2.775560 0.108830 -0.178233 14 8 0 0.872823 -1.000777 -0.651639 15 6 0 -3.595301 -1.089446 -0.239582 16 1 0 -4.413627 -0.786453 -0.901001 17 1 0 -2.999188 -1.899868 -0.669856 18 1 0 -3.953143 -1.358779 0.760033 19 6 0 1.034411 -2.443639 -0.717289 20 1 0 0.739578 -2.670751 -1.746542 21 1 0 2.074994 -2.718631 -0.514468 22 1 0 0.363804 -2.904926 0.016185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069108 0.000000 3 C 1.341867 2.212933 0.000000 4 H 2.217826 2.805472 1.069547 0.000000 5 C 2.335416 3.400003 1.582809 2.320652 0.000000 6 H 2.986663 4.012981 2.290833 2.907117 1.077946 7 C 1.582797 2.325357 2.336788 3.402410 2.200000 8 H 2.284315 2.895644 2.985200 4.016393 2.686311 9 C 3.355515 4.366019 2.632034 3.152018 1.469619 10 C 2.653565 3.190483 3.378219 4.387208 3.051250 11 O 4.199536 5.185588 3.718299 4.338146 2.419958 12 O 3.790113 4.271139 4.514371 5.543439 3.953182 13 O 3.836088 4.725519 2.852090 2.913225 2.323692 14 O 2.797038 3.187963 3.386646 4.204613 3.387187 15 C 5.127207 5.954770 4.254103 4.265106 3.679821 16 H 5.639575 6.397201 4.640288 4.393998 4.314285 17 H 5.155184 5.882544 4.521203 4.647801 4.075118 18 H 5.770138 6.682282 4.896297 5.001315 3.998919 19 C 4.243140 4.544398 4.767579 5.510193 4.621747 20 H 4.534471 4.699975 4.992806 5.570676 5.100232 21 H 4.739996 4.911735 5.476126 6.298898 5.337122 22 H 4.769405 5.260817 5.068207 5.799242 4.604028 6 7 8 9 10 6 H 0.000000 7 C 2.681028 0.000000 8 H 2.744564 1.079954 0.000000 9 C 2.204029 3.044477 3.711449 0.000000 10 C 3.697619 1.466581 2.188652 3.243123 0.000000 11 O 2.920551 3.480234 4.051798 1.208745 3.265576 12 O 4.421179 2.403151 2.707934 4.003248 1.210659 13 O 3.102447 4.024360 4.809013 1.380756 4.237825 14 O 4.298456 2.345653 3.327458 3.248679 1.380049 15 C 4.407903 5.193990 6.021050 2.410871 5.078692 16 H 5.006487 5.954955 6.791716 3.252239 5.970915 17 H 4.939964 5.164527 6.085359 2.785162 4.776330 18 H 4.534999 5.592997 6.302940 2.623505 5.432889 19 C 5.522435 3.690686 4.573637 4.124804 2.405293 20 H 6.092563 4.342887 5.316071 4.564555 3.251476 21 H 6.148255 4.020423 4.744929 4.991980 2.628811 22 H 5.448396 4.048120 4.877042 3.817318 2.759113 11 12 13 14 15 11 O 0.000000 12 O 3.682605 0.000000 13 O 2.264127 5.125872 0.000000 14 O 3.390752 2.263183 3.842661 0.000000 15 C 2.681570 5.809604 1.453136 4.487960 0.000000 16 H 3.711715 6.790172 2.001797 5.296667 1.094960 17 H 2.860703 5.454812 2.080042 3.975069 1.094198 18 H 2.508930 5.992640 2.102599 5.040926 1.095364 19 C 3.925141 2.671118 4.617527 1.453366 4.847296 20 H 4.530522 3.705647 4.747826 2.001344 4.854135 21 H 4.712169 2.508210 5.624542 2.101203 5.906103 22 H 3.340466 2.827803 4.356160 2.081075 4.363015 16 17 18 19 20 16 H 0.000000 17 H 1.814872 0.000000 18 H 1.816215 1.802051 0.000000 19 C 5.697468 4.070364 5.313671 0.000000 20 H 5.551670 3.966344 5.479582 1.094472 0.000000 21 H 6.781219 5.142164 6.309674 1.095249 1.817591 22 H 5.305942 3.576383 4.645419 1.095665 1.817484 21 22 21 H 0.000000 22 H 1.801241 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807178 2.052432 0.904650 2 1 0 -1.462914 2.392091 1.677719 3 6 0 0.524326 2.106014 0.747067 4 1 0 1.322135 2.482115 1.352030 5 6 0 0.818650 1.412864 -0.645126 6 1 0 0.963288 2.052456 -1.500679 7 6 0 -1.364331 1.325625 -0.386311 8 1 0 -1.759491 1.955600 -1.169433 9 6 0 1.390366 0.059126 -0.662836 10 6 0 -1.832940 -0.062777 -0.326249 11 8 0 1.143507 -0.861016 -1.406789 12 8 0 -2.522547 -0.642374 -1.135078 13 8 0 2.355255 -0.038678 0.319971 14 8 0 -1.399095 -0.680216 0.829208 15 6 0 3.026294 -1.321390 0.446313 16 1 0 3.875358 -1.084775 1.095961 17 1 0 2.338083 -2.032072 0.913823 18 1 0 3.348794 -1.681955 -0.536443 19 6 0 -1.731546 -2.088329 0.966922 20 1 0 -1.465208 -2.296269 2.007927 21 1 0 -2.797633 -2.247363 0.772659 22 1 0 -1.121226 -2.662946 0.261367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2107413 0.7563555 0.6023957 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.9393111078 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006400 -0.000728 -0.002056 Ang= -0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131654249584 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 -0.000753979 -0.020858341 0.045762377 2 1 0.000046018 -0.000351249 0.000072888 3 6 0.003304492 -0.021580986 0.044356642 4 1 0.000174767 0.000284570 -0.000001449 5 6 0.079859443 0.006865775 -0.054818266 6 1 0.000102668 -0.000195967 0.000111985 7 6 -0.082291908 0.035346480 -0.035585639 8 1 0.000086785 0.000045000 -0.000009217 9 6 -0.000517884 0.000836679 -0.000194275 10 6 -0.000172544 -0.000124049 0.000324044 11 8 0.000050351 -0.000316957 0.000222242 12 8 -0.000069461 0.000181242 -0.000058709 13 8 0.000158168 -0.000212738 -0.000017238 14 8 -0.000198085 0.000119012 -0.000279215 15 6 0.000063353 -0.000037427 0.000025437 16 1 0.000034450 0.000051331 0.000006525 17 1 0.000006709 0.000054464 0.000000133 18 1 0.000033589 0.000041195 0.000010110 19 6 -0.000080961 -0.000296119 0.000087973 20 1 0.000097742 0.000052336 0.000089097 21 1 0.000013120 0.000024574 -0.000080323 22 1 0.000053167 0.000071176 -0.000025119 ------------------------------------------------------------------- Cartesian Forces: Max 0.082291908 RMS 0.018947057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065120085 RMS 0.009805418 Search for a local minimum. Step number 12 out of a maximum of 117 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 6 7 8 9 10 11 12 DE= -3.15D-05 DEPred=-1.49D-05 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 2.4000D+00 5.4436D-01 Trust test= 2.12D+00 RLast= 1.81D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00063 0.00654 0.00739 0.00952 0.00981 Eigenvalues --- 0.01211 0.01635 0.01988 0.02513 0.02664 Eigenvalues --- 0.03170 0.03566 0.03876 0.05321 0.07227 Eigenvalues --- 0.07746 0.09486 0.10262 0.10277 0.10453 Eigenvalues --- 0.10914 0.11007 0.15918 0.15952 0.16002 Eigenvalues --- 0.16009 0.16021 0.16045 0.16438 0.17231 Eigenvalues --- 0.24282 0.24476 0.24996 0.25139 0.25554 Eigenvalues --- 0.26824 0.32082 0.32389 0.32994 0.34022 Eigenvalues --- 0.34224 0.34242 0.34260 0.34310 0.34346 Eigenvalues --- 0.35253 0.37846 0.37954 0.38298 0.42889 Eigenvalues --- 0.49982 0.58206 1.01355 1.02485 999.99997 Eigenvalues --- 999.999991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000011000.00001 Eigenvalue 55 is 1.00D+03 Eigenvector: D4 D8 D12 D17 D9 1 0.45188 -0.32508 -0.32503 0.27549 -0.20796 D11 D13 D10 D2 D3 1 -0.20612 -0.20419 -0.20360 0.15732 0.15518 Eigenvalue 56 is 1.00D+03 Eigenvector: R3 R5 A5 A13 A2 1 0.50329 -0.48449 0.38766 -0.33227 0.23224 A1 A8 A4 A6 A12 1 0.23206 -0.22214 -0.13401 -0.13352 0.09438 Eigenvalue 57 is 1.00D+03 Eigenvector: R2 A5 A1 A2 R3 1 0.61690 0.33488 -0.33160 -0.33134 -0.28346 A3 R7 D35 D26 A13 1 -0.28241 0.13443 -0.12929 -0.11394 -0.10538 Eigenvalue 58 is 1.00D+03 Eigenvector: A2 A1 A3 R2 R3 1 0.40860 0.40855 0.40356 0.39686 -0.26657 R7 A13 R5 A4 A6 1 0.25421 0.23835 -0.17969 0.15777 0.15651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.31187203D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.65607 -2.61540 0.64948 0.37896 -0.06911 Iteration 1 RMS(Cart)= 0.05367278 RMS(Int)= 0.00095723 Iteration 2 RMS(Cart)= 0.00134227 RMS(Int)= 0.00001314 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001313 Iteration 1 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02032 -0.00010 -0.00033 -0.00004 -0.00037 2.01995 R2 2.53576 -0.01998 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.05307 0.00000 0.00000 0.00000 2.99105 R4 2.02115 -0.00001 -0.00029 0.00006 -0.00024 2.02092 R5 2.99108 -0.05260 0.00000 0.00000 0.00000 2.99108 R6 2.03702 -0.00005 0.00046 -0.00024 0.00022 2.03724 R7 4.15740 -0.06512 0.00000 0.00000 0.00000 4.15740 R8 2.77718 -0.00027 -0.00078 -0.00089 -0.00167 2.77551 R9 2.04082 0.00006 0.00032 -0.00004 0.00028 2.04110 R10 2.77144 -0.00010 -0.00025 0.00048 0.00023 2.77166 R11 2.28420 0.00039 0.00128 -0.00002 0.00126 2.28546 R12 2.60925 -0.00022 -0.00062 -0.00093 -0.00155 2.60771 R13 2.28781 -0.00017 -0.00053 0.00029 -0.00024 2.28758 R14 2.60791 0.00022 0.00011 0.00011 0.00022 2.60813 R15 2.74603 -0.00017 0.00085 -0.00145 -0.00061 2.74542 R16 2.74646 0.00015 0.00040 -0.00005 0.00035 2.74681 R17 2.06918 -0.00002 0.00014 -0.00022 -0.00008 2.06909 R18 2.06774 -0.00004 -0.00001 -0.00014 -0.00016 2.06758 R19 2.06994 -0.00001 0.00021 -0.00021 -0.00001 2.06993 R20 2.06825 -0.00012 -0.00025 0.00005 -0.00020 2.06805 R21 2.06972 -0.00001 -0.00033 0.00009 -0.00024 2.06948 R22 2.07051 -0.00008 0.00027 -0.00038 -0.00011 2.07040 A1 2.31971 0.00148 0.00086 0.00055 0.00142 2.32113 A2 2.11736 0.00104 -0.00089 -0.00054 -0.00141 2.11595 A3 1.84610 -0.00253 0.00000 0.00000 0.00000 1.84610 A4 2.32923 0.00143 -0.00070 -0.00048 -0.00119 2.32805 A5 1.84452 -0.00320 0.00000 0.00000 0.00000 1.84452 A6 2.10923 0.00177 0.00067 0.00056 0.00123 2.11047 A7 2.05242 -0.00025 -0.00048 0.00097 0.00050 2.05292 A8 1.29676 0.00297 0.00000 0.00000 0.00000 1.29676 A9 2.07868 -0.00076 0.00183 0.00046 0.00232 2.08100 A10 1.82352 -0.00084 -0.00218 0.00085 -0.00135 1.82217 A11 2.07692 0.00058 0.00041 -0.00098 -0.00060 2.07632 A12 1.92933 -0.00101 -0.00174 -0.00141 -0.00318 1.92615 A13 1.29580 0.00276 0.00000 0.00000 0.00000 1.29580 A14 2.04023 -0.00014 -0.00031 -0.00025 -0.00054 2.03969 A15 2.11039 -0.00084 0.00031 0.00079 0.00110 2.11149 A16 1.82827 -0.00045 0.00110 -0.00137 -0.00026 1.82800 A17 1.93843 -0.00151 -0.00353 0.00136 -0.00219 1.93625 A18 2.05445 0.00066 0.00105 -0.00048 0.00052 2.05497 A19 2.25130 -0.00002 -0.00331 -0.00079 -0.00410 2.24720 A20 1.90554 0.00011 0.00360 0.00071 0.00430 1.90984 A21 2.12573 -0.00008 -0.00018 0.00008 -0.00010 2.12562 A22 2.22417 -0.00019 -0.00099 -0.00004 -0.00103 2.22314 A23 1.93627 0.00012 0.00098 0.00037 0.00135 1.93762 A24 2.12262 0.00007 0.00003 -0.00033 -0.00029 2.12232 A25 2.03433 -0.00014 0.00098 -0.00203 -0.00105 2.03329 A26 2.02739 -0.00026 -0.00171 0.00033 -0.00138 2.02602 A27 1.79150 -0.00008 0.00033 -0.00071 -0.00038 1.79112 A28 1.89655 -0.00003 -0.00025 -0.00072 -0.00096 1.89559 A29 1.92679 -0.00006 0.00066 -0.00073 -0.00007 1.92672 A30 1.95473 0.00005 -0.00037 0.00069 0.00032 1.95505 A31 1.95535 0.00006 -0.00023 0.00071 0.00048 1.95583 A32 1.93341 0.00006 -0.00009 0.00058 0.00049 1.93390 A33 1.79111 -0.00003 -0.00045 -0.00026 -0.00070 1.79041 A34 1.92467 -0.00003 -0.00113 -0.00022 -0.00134 1.92332 A35 1.89619 -0.00002 0.00128 0.00021 0.00148 1.89767 A36 1.95842 -0.00006 -0.00057 -0.00003 -0.00060 1.95781 A37 1.95768 0.00008 0.00029 0.00028 0.00057 1.95824 A38 1.93032 0.00006 0.00053 0.00001 0.00053 1.93086 D1 0.02738 -0.00019 0.00009 -0.00628 -0.00618 0.02119 D2 -3.13614 -0.00034 -0.00096 -0.00243 -0.00337 -3.13951 D3 -3.11989 -0.00005 0.00105 -0.00385 -0.00281 -3.12270 D4 -0.00021 -0.00020 -0.00001 0.00000 0.00000 -0.00022 D5 3.13689 0.00027 0.00079 0.00209 0.00290 3.13978 D6 1.41193 -0.00054 -0.00052 0.00360 0.00308 1.41501 D7 -1.30593 0.00011 -0.00341 0.00359 0.00019 -1.30574 D8 0.00015 0.00014 0.00001 0.00000 0.00000 0.00016 D9 -1.72480 -0.00067 -0.00130 0.00151 0.00019 -1.72461 D10 1.84053 -0.00002 -0.00420 0.00150 -0.00270 1.83782 D11 1.71762 0.00068 -0.00241 0.00077 -0.00164 1.71597 D12 0.00015 0.00014 0.00001 0.00000 0.00000 0.00016 D13 -1.83439 -0.00028 0.00231 0.00169 0.00400 -1.83039 D14 -1.44251 0.00056 -0.00331 0.00401 0.00070 -1.44181 D15 3.12321 0.00002 -0.00089 0.00324 0.00235 3.12556 D16 1.28867 -0.00040 0.00141 0.00493 0.00635 1.29502 D17 -0.00013 -0.00012 0.00000 0.00000 0.00000 -0.00013 D18 1.99506 0.00026 -0.00050 0.00000 -0.00052 1.99454 D19 -2.05276 -0.00019 -0.00079 -0.00069 -0.00145 -2.05421 D20 -2.00918 -0.00048 0.00007 -0.00086 -0.00078 -2.00997 D21 -0.01399 -0.00009 -0.00042 -0.00086 -0.00130 -0.01529 D22 2.22137 -0.00054 -0.00071 -0.00155 -0.00223 2.21915 D23 2.01976 0.00003 0.00225 0.00068 0.00291 2.02267 D24 -2.26824 0.00041 0.00176 0.00068 0.00239 -2.26584 D25 -0.03287 -0.00004 0.00147 -0.00001 0.00147 -0.03141 D26 2.46785 0.00131 0.05672 0.01483 0.07157 2.53943 D27 -0.71182 0.00147 0.06008 0.01481 0.07491 -0.63692 D28 -1.08994 0.00013 0.06134 0.01623 0.07757 -1.01237 D29 2.01357 0.00029 0.06469 0.01621 0.08090 2.09447 D30 1.01954 -0.00145 0.05711 0.01541 0.07250 1.09204 D31 -2.16013 -0.00130 0.06046 0.01540 0.07584 -2.08430 D32 2.85242 -0.00104 -0.02012 -0.00109 -0.02122 2.83120 D33 -0.27235 -0.00103 -0.02157 -0.00134 -0.02291 -0.29526 D34 -1.96870 0.00118 -0.02205 -0.00007 -0.02209 -1.99079 D35 1.18972 0.00119 -0.02350 -0.00032 -0.02379 1.16593 D36 0.13789 -0.00019 -0.02270 -0.00116 -0.02389 0.11400 D37 -2.98688 -0.00019 -0.02415 -0.00141 -0.02558 -3.01246 D38 3.13892 -0.00009 -0.00312 -0.00113 -0.00426 3.13465 D39 -0.03750 0.00005 -0.00016 -0.00117 -0.00132 -0.03882 D40 -3.07856 -0.00006 -0.00231 -0.00198 -0.00429 -3.08285 D41 0.07872 -0.00005 -0.00364 -0.00222 -0.00586 0.07286 D42 2.91773 -0.00001 -0.00449 -0.00232 -0.00681 2.91092 D43 -1.29289 -0.00002 -0.00485 -0.00222 -0.00707 -1.29995 D44 0.83070 -0.00001 -0.00471 -0.00242 -0.00713 0.82357 D45 -2.96031 0.00003 -0.01536 -0.00446 -0.01982 -2.98013 D46 -0.87091 -0.00007 -0.01679 -0.00474 -0.02153 -0.89244 D47 1.24730 -0.00003 -0.01602 -0.00474 -0.02077 1.22653 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.222750 0.001800 NO RMS Displacement 0.053817 0.001200 NO Predicted change in Energy=-4.504544D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602391 1.787243 -0.863840 2 1 0 1.284269 2.002646 -1.658334 3 6 0 -0.709395 2.015150 -0.696854 4 1 0 -1.461416 2.462434 -1.311724 5 6 0 -1.067258 1.429521 0.729419 6 1 0 -1.116368 2.120451 1.555505 7 6 0 1.083465 1.056458 0.455163 8 1 0 1.565988 1.667752 1.203570 9 6 0 -1.798748 0.159145 0.820255 10 6 0 1.370693 -0.381838 0.459470 11 8 0 -1.697419 -0.715191 1.649684 12 8 0 2.011222 -1.000839 1.279195 13 8 0 -2.718824 0.084978 -0.205507 14 8 0 0.818839 -1.000120 -0.644177 15 6 0 -3.525743 -1.121601 -0.266515 16 1 0 -4.313455 -0.847070 -0.975731 17 1 0 -2.903113 -1.939437 -0.641433 18 1 0 -3.928758 -1.361703 0.723305 19 6 0 0.972446 -2.443972 -0.711298 20 1 0 0.621703 -2.674310 -1.722022 21 1 0 2.022158 -2.719742 -0.565188 22 1 0 0.342350 -2.900996 0.059717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068914 0.000000 3 C 1.341867 2.213435 0.000000 4 H 2.217156 2.805411 1.069422 0.000000 5 C 2.335416 3.399929 1.582809 2.321322 0.000000 6 H 2.986368 4.013191 2.291253 2.908095 1.078061 7 C 1.582797 2.324320 2.336788 3.402216 2.200000 8 H 2.284071 2.895170 2.984906 4.015395 2.686179 9 C 3.354452 4.364275 2.633072 3.156623 1.468735 10 C 2.654496 3.190349 3.377780 4.387237 3.049180 11 O 4.227186 5.217287 3.733255 4.350050 2.417391 12 O 3.788246 4.263621 4.516937 5.546741 3.960548 13 O 3.789667 4.670430 2.829274 2.908108 2.325845 14 O 2.804371 3.203396 3.380847 4.199341 3.368573 15 C 5.085239 5.902058 4.237477 4.266053 3.680252 16 H 5.578321 6.318334 4.610783 4.381761 4.316039 17 H 5.121149 5.840229 4.522635 4.680198 4.074246 18 H 5.741619 6.645803 4.876913 4.985292 3.997392 19 C 4.250105 4.557030 4.765770 5.509720 4.608688 20 H 4.543381 4.724084 4.981348 5.558226 5.069870 21 H 4.734748 4.903100 5.467898 6.288684 5.332624 22 H 4.785412 5.280589 5.084000 5.822440 4.603137 6 7 8 9 10 6 H 0.000000 7 C 2.679944 0.000000 8 H 2.742961 1.080103 0.000000 9 C 2.202943 3.040660 3.707327 0.000000 10 C 3.694349 1.466701 2.189210 3.235457 0.000000 11 O 2.896093 3.506983 4.065373 1.209414 3.307725 12 O 4.427259 2.402548 2.706535 4.008997 1.210533 13 O 3.132440 3.979655 4.780197 1.379938 4.169444 14 O 4.280374 2.346932 3.330156 3.215621 1.380164 15 C 4.431224 5.148743 5.988937 2.409127 5.004937 16 H 5.043282 5.898950 6.755852 3.249890 5.880968 17 H 4.949918 5.105949 6.032306 2.785714 4.680120 18 H 4.552745 5.571515 6.292892 2.619030 5.395732 19 C 5.507767 3.691337 4.574416 4.098950 2.404516 20 H 6.062410 4.344190 5.320175 4.511122 3.251972 21 H 6.146150 4.022679 4.752546 4.980639 2.634412 22 H 5.438766 4.045624 4.866122 3.811454 2.750173 11 12 13 14 15 11 O 0.000000 12 O 3.738030 0.000000 13 O 2.263906 5.075103 0.000000 14 O 3.416802 2.262993 3.726249 0.000000 15 C 2.679507 5.749938 1.452815 4.362657 0.000000 16 H 3.708617 6.716388 2.001201 5.145269 1.094917 17 H 2.863860 5.359148 2.079002 3.838653 1.094114 18 H 2.501006 5.976838 2.102264 4.953829 1.095360 19 C 3.961199 2.669036 4.502986 1.453550 4.709586 20 H 4.537056 3.706558 4.590492 2.000881 4.661621 21 H 4.770654 2.521209 5.520211 2.100313 5.781217 22 H 3.386206 2.807643 4.284527 2.082268 4.270224 16 17 18 19 20 16 H 0.000000 17 H 1.814961 0.000000 18 H 1.816469 1.802285 0.000000 19 C 5.528179 3.908887 5.220267 0.000000 20 H 5.315218 3.759261 5.330033 1.094367 0.000000 21 H 6.619323 4.987283 6.238420 1.095123 1.817031 22 H 5.193003 3.456767 4.588260 1.095608 1.817696 21 22 21 H 0.000000 22 H 1.801421 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813245 2.045014 0.925592 2 1 0 -1.466322 2.368015 1.707729 3 6 0 0.515958 2.115677 0.755790 4 1 0 1.313861 2.498919 1.355907 5 6 0 0.805123 1.436669 -0.644429 6 1 0 0.932504 2.083982 -1.497058 7 6 0 -1.374088 1.321428 -0.365580 8 1 0 -1.783955 1.953139 -1.139901 9 6 0 1.387554 0.088858 -0.681357 10 6 0 -1.822867 -0.073979 -0.314117 11 8 0 1.187634 -0.800774 -1.475881 12 8 0 -2.529487 -0.648536 -1.111590 13 8 0 2.293135 -0.048214 0.350808 14 8 0 -1.344952 -0.706298 0.815761 15 6 0 2.957738 -1.335184 0.463422 16 1 0 3.771463 -1.123720 1.164833 17 1 0 2.246182 -2.061410 0.867614 18 1 0 3.330972 -1.658856 -0.514201 19 6 0 -1.661613 -2.119535 0.939436 20 1 0 -1.339421 -2.347614 1.960128 21 1 0 -2.735844 -2.279978 0.799511 22 1 0 -1.087437 -2.675585 0.190111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961920 0.7710159 0.6114712 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.6071424602 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006266 -0.000343 -0.003411 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131682418240 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 -0.000430111 -0.021419976 0.045645079 2 1 0.000029585 -0.000204880 0.000002048 3 6 0.003733008 -0.021522678 0.044313900 4 1 0.000075153 0.000196956 -0.000028559 5 6 0.079281085 0.006963581 -0.055487177 6 1 0.000045537 -0.000151282 0.000061355 7 6 -0.082489069 0.035955999 -0.034595434 8 1 0.000106009 -0.000029673 -0.000019551 9 6 -0.000170591 0.000418025 0.000061446 10 6 -0.000133915 0.000173395 -0.000024547 11 8 0.000024853 -0.000149653 0.000133393 12 8 0.000011184 -0.000031761 0.000141186 13 8 0.000060964 0.000041719 -0.000087520 14 8 -0.000025146 0.000069224 -0.000069278 15 6 -0.000096207 -0.000100645 -0.000044475 16 1 -0.000024014 -0.000015547 -0.000008790 17 1 -0.000010155 -0.000016803 -0.000010859 18 1 -0.000027692 -0.000036778 0.000018904 19 6 -0.000104381 -0.000174732 0.000059624 20 1 0.000048201 0.000018225 0.000018130 21 1 0.000030083 -0.000011227 -0.000032744 22 1 0.000065618 0.000028513 -0.000046132 ------------------------------------------------------------------- Cartesian Forces: Max 0.082489069 RMS 0.018946033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064923087 RMS 0.009789803 Search for a local minimum. Step number 13 out of a maximum of 117 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 9 10 11 12 13 DE= -2.82D-05 DEPred=-4.50D-06 R= 6.25D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 2.4000D+00 5.9493D-01 Trust test= 6.25D+00 RLast= 1.98D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00078 0.00670 0.00739 0.00951 0.00981 Eigenvalues --- 0.01211 0.01605 0.01988 0.02533 0.02641 Eigenvalues --- 0.02927 0.03570 0.03886 0.04098 0.07419 Eigenvalues --- 0.07665 0.09283 0.10267 0.10289 0.10410 Eigenvalues --- 0.10918 0.10920 0.15897 0.15929 0.15975 Eigenvalues --- 0.16006 0.16028 0.16084 0.16156 0.16449 Eigenvalues --- 0.24150 0.24469 0.24970 0.25110 0.25272 Eigenvalues --- 0.26758 0.32101 0.32348 0.33007 0.33744 Eigenvalues --- 0.34227 0.34245 0.34288 0.34320 0.34362 Eigenvalues --- 0.34500 0.37870 0.37984 0.38251 0.42903 Eigenvalues --- 0.50099 0.57645 1.00819 1.02764 999.99996 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00001 Eigenvalue 55 is 1.00D+03 Eigenvector: D4 D8 D12 D17 D9 1 0.45189 -0.32523 -0.32501 0.27569 -0.20820 D11 D13 D10 D2 D3 1 -0.20609 -0.20411 -0.20325 0.15704 0.15522 Eigenvalue 56 is 1.00D+03 Eigenvector: R2 R7 R3 A4 A6 1 0.85506 -0.23724 0.17437 0.15959 0.15913 A3 D33 D35 A12 A10 1 0.14837 -0.13002 0.11771 -0.10515 -0.10343 Eigenvalue 57 is 1.00D+03 Eigenvector: R7 A3 R2 R5 R3 1 0.59418 -0.42944 0.33889 0.29072 -0.27975 A8 A17 A13 D30 D26 1 -0.27614 0.10997 0.10471 -0.10280 0.09580 Eigenvalue 58 is 1.00D+03 Eigenvector: A3 A6 A4 R7 D26 1 0.41658 -0.41428 -0.41369 0.26907 -0.25578 R2 A1 A2 A5 A8 1 0.22882 -0.21896 -0.21891 -0.18597 0.17100 Eigenvalue 59 is 1.00D+03 Eigenvector: A8 A3 A5 D26 A4 1 0.52455 -0.38092 -0.33050 -0.25765 0.18882 A6 D34 D33 A17 D30 1 0.18796 0.17070 -0.16956 -0.16445 0.15804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.08004879D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.18297 0.04022 -1.12548 1.35377 -0.45148 Iteration 1 RMS(Cart)= 0.00685672 RMS(Int)= 0.00001616 Iteration 2 RMS(Cart)= 0.00002360 RMS(Int)= 0.00000877 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000877 Iteration 1 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01995 -0.00002 -0.00026 0.00008 -0.00018 2.01977 R2 2.53576 -0.01993 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.05301 0.00000 0.00000 0.00000 2.99105 R4 2.02092 0.00005 0.00000 0.00009 0.00009 2.02100 R5 2.99108 -0.05263 0.00000 0.00000 0.00000 2.99108 R6 2.03724 -0.00005 0.00005 0.00001 0.00006 2.03730 R7 4.15740 -0.06492 0.00000 0.00000 0.00000 4.15740 R8 2.77551 0.00000 0.00009 0.00009 0.00018 2.77569 R9 2.04110 0.00002 0.00022 0.00001 0.00023 2.04133 R10 2.77166 -0.00009 0.00001 -0.00010 -0.00009 2.77157 R11 2.28546 0.00020 0.00017 0.00004 0.00020 2.28567 R12 2.60771 0.00017 0.00019 0.00014 0.00034 2.60804 R13 2.28758 0.00012 -0.00013 0.00021 0.00008 2.28766 R14 2.60813 0.00008 0.00047 -0.00031 0.00016 2.60829 R15 2.74542 0.00023 0.00021 0.00030 0.00051 2.74594 R16 2.74681 0.00014 0.00085 -0.00031 0.00053 2.74734 R17 2.06909 0.00002 0.00008 -0.00002 0.00005 2.06915 R18 2.06758 0.00001 -0.00006 0.00005 -0.00001 2.06757 R19 2.06993 0.00004 0.00002 0.00006 0.00008 2.07001 R20 2.06805 -0.00004 -0.00025 0.00004 -0.00022 2.06784 R21 2.06948 0.00003 0.00003 0.00007 0.00009 2.06958 R22 2.07040 -0.00008 -0.00026 -0.00009 -0.00035 2.07005 A1 2.32113 0.00136 0.00171 -0.00011 0.00159 2.32272 A2 2.11595 0.00114 -0.00170 0.00012 -0.00159 2.11436 A3 1.84610 -0.00250 0.00000 0.00000 0.00000 1.84610 A4 2.32805 0.00148 -0.00095 -0.00010 -0.00108 2.32697 A5 1.84452 -0.00318 0.00000 0.00000 0.00000 1.84452 A6 2.11047 0.00170 0.00101 0.00015 0.00114 2.11160 A7 2.05292 -0.00025 0.00103 0.00018 0.00122 2.05413 A8 1.29676 0.00296 0.00000 0.00000 0.00000 1.29676 A9 2.08100 -0.00074 -0.00075 0.00030 -0.00043 2.08058 A10 1.82217 -0.00083 -0.00284 -0.00058 -0.00341 1.81876 A11 2.07632 0.00057 -0.00119 -0.00039 -0.00155 2.07477 A12 1.92615 -0.00103 0.00514 0.00050 0.00561 1.93176 A13 1.29580 0.00272 0.00000 0.00000 0.00000 1.29581 A14 2.03969 -0.00011 -0.00029 0.00012 -0.00016 2.03952 A15 2.11149 -0.00081 0.00133 0.00027 0.00160 2.11309 A16 1.82800 -0.00048 0.00433 -0.00019 0.00415 1.83215 A17 1.93625 -0.00134 -0.00521 0.00037 -0.00483 1.93142 A18 2.05497 0.00057 -0.00048 -0.00043 -0.00092 2.05405 A19 2.24720 -0.00004 0.00088 -0.00050 0.00038 2.24758 A20 1.90984 0.00007 -0.00042 0.00041 -0.00001 1.90983 A21 2.12562 -0.00003 -0.00042 0.00009 -0.00033 2.12529 A22 2.22314 -0.00012 -0.00074 -0.00004 -0.00078 2.22237 A23 1.93762 0.00013 0.00036 0.00028 0.00064 1.93826 A24 2.12232 -0.00001 0.00038 -0.00024 0.00014 2.12247 A25 2.03329 0.00016 0.00029 0.00015 0.00044 2.03372 A26 2.02602 -0.00002 -0.00039 0.00001 -0.00038 2.02563 A27 1.79112 0.00002 -0.00008 0.00008 0.00000 1.79112 A28 1.89559 0.00001 0.00001 0.00001 0.00002 1.89561 A29 1.92672 0.00005 -0.00008 0.00028 0.00020 1.92692 A30 1.95505 -0.00003 0.00002 -0.00012 -0.00010 1.95495 A31 1.95583 -0.00003 0.00006 -0.00012 -0.00006 1.95576 A32 1.93390 -0.00002 0.00005 -0.00011 -0.00005 1.93385 A33 1.79041 -0.00002 0.00026 -0.00038 -0.00012 1.79029 A34 1.92332 0.00000 0.00000 -0.00005 -0.00006 1.92327 A35 1.89767 0.00003 -0.00030 0.00011 -0.00019 1.89748 A36 1.95781 -0.00004 -0.00072 0.00013 -0.00059 1.95722 A37 1.95824 0.00003 0.00048 0.00013 0.00061 1.95886 A38 1.93086 0.00000 0.00028 0.00004 0.00031 1.93117 D1 0.02119 -0.00009 -0.00820 -0.00040 -0.00861 0.01259 D2 -3.13951 -0.00027 -0.00325 -0.00119 -0.00444 3.13924 D3 -3.12270 -0.00003 -0.00495 0.00079 -0.00415 -3.12685 D4 -0.00022 -0.00021 0.00001 0.00000 0.00001 -0.00021 D5 3.13978 0.00020 0.00278 0.00102 0.00379 -3.13961 D6 1.41501 -0.00054 -0.00222 0.00125 -0.00097 1.41405 D7 -1.30574 0.00022 -0.00351 0.00143 -0.00208 -1.30782 D8 0.00016 0.00015 -0.00001 0.00000 -0.00001 0.00015 D9 -1.72461 -0.00059 -0.00501 0.00024 -0.00477 -1.72938 D10 1.83782 0.00016 -0.00630 0.00042 -0.00589 1.83194 D11 1.71597 0.00070 -0.00348 -0.00070 -0.00418 1.71180 D12 0.00016 0.00015 -0.00001 0.00000 -0.00001 0.00015 D13 -1.83039 -0.00026 -0.00601 -0.00054 -0.00654 -1.83693 D14 -1.44181 0.00055 0.00070 -0.00137 -0.00067 -1.44248 D15 3.12556 0.00000 0.00417 -0.00067 0.00350 3.12906 D16 1.29502 -0.00041 -0.00183 -0.00120 -0.00303 1.29198 D17 -0.00013 -0.00013 0.00001 0.00000 0.00001 -0.00013 D18 1.99454 0.00028 -0.00111 0.00017 -0.00095 1.99359 D19 -2.05421 -0.00018 -0.00205 -0.00026 -0.00229 -2.05650 D20 -2.00997 -0.00047 -0.00161 -0.00030 -0.00192 -2.01188 D21 -0.01529 -0.00006 -0.00273 -0.00014 -0.00288 -0.01817 D22 2.21915 -0.00053 -0.00366 -0.00056 -0.00422 2.21493 D23 2.02267 0.00004 -0.00145 0.00027 -0.00119 2.02148 D24 -2.26584 0.00045 -0.00257 0.00043 -0.00215 -2.26799 D25 -0.03141 -0.00002 -0.00350 0.00001 -0.00349 -0.03489 D26 2.53943 0.00131 -0.00651 0.00408 -0.00241 2.53702 D27 -0.63692 0.00135 -0.00516 0.00432 -0.00081 -0.63773 D28 -1.01237 0.00014 -0.00852 0.00437 -0.00415 -1.01652 D29 2.09447 0.00018 -0.00718 0.00462 -0.00256 2.09191 D30 1.09204 -0.00145 -0.00887 0.00372 -0.00518 1.08687 D31 -2.08430 -0.00141 -0.00752 0.00397 -0.00358 -2.08788 D32 2.83120 -0.00104 0.00715 0.00296 0.01012 2.84132 D33 -0.29526 -0.00103 0.00654 0.00314 0.00968 -0.28559 D34 -1.99079 0.00123 0.00464 0.00327 0.00791 -1.98288 D35 1.16593 0.00124 0.00402 0.00343 0.00747 1.17339 D36 0.11400 -0.00011 0.00581 0.00301 0.00881 0.12282 D37 -3.01246 -0.00010 0.00519 0.00319 0.00837 -3.00409 D38 3.13465 -0.00003 -0.00040 -0.00044 -0.00084 3.13382 D39 -0.03882 0.00001 0.00087 -0.00023 0.00064 -0.03818 D40 -3.08285 -0.00005 -0.00096 0.00008 -0.00087 -3.08372 D41 0.07286 -0.00005 -0.00152 0.00025 -0.00128 0.07158 D42 2.91092 0.00000 0.00061 -0.00103 -0.00042 2.91049 D43 -1.29995 -0.00001 0.00060 -0.00112 -0.00052 -1.30048 D44 0.82357 -0.00001 0.00062 -0.00107 -0.00045 0.82312 D45 -2.98013 0.00002 0.00362 -0.00210 0.00152 -2.97861 D46 -0.89244 -0.00004 0.00293 -0.00219 0.00073 -0.89171 D47 1.22653 -0.00002 0.00307 -0.00211 0.00096 1.22750 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.028247 0.001800 NO RMS Displacement 0.006866 0.001200 NO Predicted change in Energy=-2.156842D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601759 1.788177 -0.865534 2 1 0 1.282695 2.002316 -1.661048 3 6 0 -0.710581 2.011860 -0.697197 4 1 0 -1.463181 2.460169 -1.310692 5 6 0 -1.065245 1.424415 0.729129 6 1 0 -1.112178 2.113229 1.557148 7 6 0 1.086380 1.058261 0.452651 8 1 0 1.571788 1.670087 1.198933 9 6 0 -1.799968 0.155751 0.819330 10 6 0 1.371668 -0.380358 0.460060 11 8 0 -1.697151 -0.722120 1.644990 12 8 0 2.006151 -0.998728 1.285011 13 8 0 -2.724311 0.086950 -0.203203 14 8 0 0.826062 -0.999764 -0.646164 15 6 0 -3.534534 -1.117672 -0.265559 16 1 0 -4.324472 -0.838524 -0.970527 17 1 0 -2.915456 -1.935542 -0.646226 18 1 0 -3.934205 -1.360804 0.724923 19 6 0 0.979934 -2.444008 -0.710285 20 1 0 0.636651 -2.675446 -1.723192 21 1 0 2.028679 -2.719669 -0.556833 22 1 0 0.344544 -2.899624 0.056947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068818 0.000000 3 C 1.341867 2.214102 0.000000 4 H 2.216690 2.805747 1.069469 0.000000 5 C 2.335418 3.399961 1.582809 2.322071 0.000000 6 H 2.985403 4.013042 2.292080 2.909997 1.078093 7 C 1.582797 2.323252 2.336786 3.402203 2.200000 8 H 2.284059 2.893689 2.986858 4.016651 2.689798 9 C 3.357361 4.366336 2.632823 3.156068 1.468830 10 C 2.655655 3.191261 3.376049 4.386402 3.044363 11 O 4.229575 5.218421 3.732801 4.349455 2.417792 12 O 3.789987 4.267190 4.513693 5.544178 3.951469 13 O 3.794154 4.674402 2.829208 2.906743 2.326061 14 O 2.805540 3.201716 3.381384 4.201592 3.368252 15 C 5.090466 5.906556 4.237332 4.264241 3.680896 16 H 5.583757 6.323568 4.610814 4.379963 4.316513 17 H 5.126888 5.844746 4.521731 4.676847 4.074824 18 H 5.746355 6.649772 4.877400 4.984929 3.998549 19 C 4.251883 4.556908 4.765791 5.511829 4.606448 20 H 4.545407 4.722572 4.983827 5.563632 5.071409 21 H 4.738362 4.906416 5.469059 6.292226 5.329118 22 H 4.784622 5.278318 5.079832 5.819424 4.597461 6 7 8 9 10 6 H 0.000000 7 C 2.677038 0.000000 8 H 2.743787 1.080226 0.000000 9 C 2.202079 3.046307 3.715649 0.000000 10 C 3.686607 1.466652 2.188677 3.236628 0.000000 11 O 2.896397 3.512759 4.075240 1.209522 3.307342 12 O 4.413878 2.402084 2.705302 4.004526 1.210576 13 O 3.131073 3.986848 4.788400 1.380116 4.175565 14 O 4.278094 2.347473 3.329954 3.221634 1.380247 15 C 4.430439 5.157844 5.999238 2.409836 5.014077 16 H 5.041907 5.907669 6.765025 3.250430 5.890883 17 H 4.949669 5.117136 6.044876 2.786696 4.692749 18 H 4.552509 5.579631 6.302931 2.619889 5.402195 19 C 5.503326 3.691834 4.573968 4.101991 2.404540 20 H 6.062214 4.344780 5.319488 4.518541 3.251810 21 H 6.139284 4.022405 4.749887 4.982008 2.634029 22 H 5.431514 4.046202 4.867496 3.809919 2.750306 11 12 13 14 15 11 O 0.000000 12 O 3.731025 0.000000 13 O 2.263950 5.076491 0.000000 14 O 3.419514 2.263194 3.739293 0.000000 15 C 2.680043 5.754790 1.453087 4.378762 0.000000 16 H 3.709083 6.722344 2.001450 5.163257 1.094946 17 H 2.864669 5.369312 2.079250 3.856765 1.094110 18 H 2.501770 5.977678 2.102677 4.966928 1.095401 19 C 3.959672 2.668925 4.514899 1.453832 4.726242 20 H 4.539467 3.706238 4.608390 2.000944 4.685097 21 H 4.766554 2.520820 5.531101 2.100557 5.796600 22 H 3.381113 2.807576 4.290125 2.082232 4.280959 16 17 18 19 20 16 H 0.000000 17 H 1.814924 0.000000 18 H 1.816490 1.802283 0.000000 19 C 5.548156 3.928957 5.232773 0.000000 20 H 5.343550 3.784808 5.349231 1.094252 0.000000 21 H 6.638703 5.006726 6.248631 1.095172 1.816615 22 H 5.206107 3.471528 4.595852 1.095422 1.817822 21 22 21 H 0.000000 22 H 1.801504 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814545 2.047394 0.923158 2 1 0 -1.467079 2.369994 1.705782 3 6 0 0.514649 2.114708 0.751931 4 1 0 1.312917 2.500822 1.349801 5 6 0 0.800979 1.431750 -0.646950 6 1 0 0.925253 2.075549 -1.502732 7 6 0 -1.378214 1.321983 -0.365758 8 1 0 -1.791570 1.952689 -1.139214 9 6 0 1.388133 0.085802 -0.680663 10 6 0 -1.823728 -0.074428 -0.314552 11 8 0 1.187142 -0.808792 -1.469490 12 8 0 -2.523772 -0.651538 -1.116036 13 8 0 2.298779 -0.043614 0.348266 14 8 0 -1.351434 -0.704330 0.819134 15 6 0 2.968156 -1.328078 0.464668 16 1 0 3.784465 -1.110264 1.161162 17 1 0 2.260870 -2.054385 0.876131 18 1 0 3.337961 -1.655991 -0.512891 19 6 0 -1.667006 -2.118112 0.942670 20 1 0 -1.352041 -2.344001 1.965978 21 1 0 -2.740117 -2.280196 0.795822 22 1 0 -1.086931 -2.674130 0.198152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1971856 0.7692531 0.6105138 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.5053257265 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001081 0.000135 -0.000346 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131689008749 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 -0.000267954 -0.021853626 0.045649754 2 1 -0.000008486 0.000013690 -0.000028733 3 6 0.004003600 -0.021236718 0.044361982 4 1 -0.000014348 0.000025457 -0.000012846 5 6 0.079007405 0.007404973 -0.055458902 6 1 0.000040582 -0.000043182 -0.000005132 7 6 -0.082700793 0.035520570 -0.034473449 8 1 -0.000017480 -0.000009559 -0.000023811 9 6 -0.000011396 0.000033104 -0.000012626 10 6 -0.000106737 0.000150414 -0.000089031 11 8 -0.000025006 0.000067760 0.000005581 12 8 0.000012127 -0.000060204 0.000083379 13 8 0.000027532 -0.000027668 -0.000023591 14 8 0.000065903 0.000001308 0.000007138 15 6 -0.000011014 0.000015762 0.000015758 16 1 0.000001183 0.000001050 0.000007742 17 1 0.000005361 0.000005413 -0.000003586 18 1 0.000005024 -0.000002547 -0.000001498 19 6 -0.000023250 0.000006827 0.000019676 20 1 -0.000010424 -0.000000072 -0.000014897 21 1 0.000006640 0.000001320 0.000000821 22 1 0.000021531 -0.000014070 -0.000003727 ------------------------------------------------------------------- Cartesian Forces: Max 0.082700793 RMS 0.018933250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064963597 RMS 0.009796384 Search for a local minimum. Step number 14 out of a maximum of 117 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 8 9 10 11 12 13 14 DE= -6.59D-06 DEPred=-2.16D-07 R= 3.06D+01 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 2.4000D+00 9.3257D-02 Trust test= 3.06D+01 RLast= 3.11D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00074 0.00497 0.00707 0.00952 0.00978 Eigenvalues --- 0.01212 0.01766 0.01985 0.02169 0.02611 Eigenvalues --- 0.02731 0.03515 0.03640 0.04081 0.06936 Eigenvalues --- 0.07708 0.09115 0.10072 0.10267 0.10300 Eigenvalues --- 0.10907 0.10919 0.15749 0.15956 0.15977 Eigenvalues --- 0.16005 0.16027 0.16115 0.16163 0.16448 Eigenvalues --- 0.24047 0.24406 0.24987 0.25127 0.25524 Eigenvalues --- 0.26857 0.32075 0.32318 0.33025 0.33494 Eigenvalues --- 0.34230 0.34245 0.34288 0.34325 0.34368 Eigenvalues --- 0.34428 0.37863 0.37988 0.38732 0.42926 Eigenvalues --- 0.50327 0.57752 1.01649 1.02513 999.99999 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000011000.00002 Eigenvalue 55 is 1.00D+03 Eigenvector: R2 R7 R3 A13 A5 1 0.53927 -0.50174 0.29121 0.22406 -0.21777 A6 A4 A8 A3 D27 1 0.21509 0.21421 0.19200 0.14740 0.12019 Eigenvalue 56 is 1.00D+03 Eigenvector: A8 A3 A4 A6 A1 1 0.63732 -0.39385 -0.34550 -0.34522 0.21889 A2 D26 A5 D30 R3 1 0.21881 0.11734 0.10833 -0.10036 0.09690 Eigenvalue 57 is 1.00D+03 Eigenvector: A5 A3 A13 R3 R7 1 0.58871 0.47712 -0.30116 0.29553 -0.19709 A6 A4 R2 A1 A2 1 -0.18878 -0.18817 0.14220 -0.13165 -0.13164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.30464919D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.64966 -0.39466 -0.42560 0.57921 -0.40860 Iteration 1 RMS(Cart)= 0.01644846 RMS(Int)= 0.00011768 Iteration 2 RMS(Cart)= 0.00017040 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000698 Iteration 1 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01977 0.00002 -0.00008 0.00005 -0.00004 2.01974 R2 2.53576 -0.01993 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.05300 0.00000 0.00000 0.00000 2.99105 R4 2.02100 0.00003 0.00000 0.00004 0.00004 2.02105 R5 2.99108 -0.05273 0.00000 0.00000 0.00000 2.99108 R6 2.03730 -0.00003 0.00003 0.00006 0.00009 2.03739 R7 4.15740 -0.06496 0.00000 0.00000 0.00000 4.15740 R8 2.77569 -0.00008 -0.00037 -0.00004 -0.00041 2.77528 R9 2.04133 -0.00003 0.00012 0.00005 0.00016 2.04149 R10 2.77157 -0.00009 0.00008 -0.00028 -0.00019 2.77138 R11 2.28567 -0.00005 0.00039 -0.00008 0.00032 2.28598 R12 2.60804 -0.00001 -0.00034 -0.00002 -0.00035 2.60769 R13 2.28766 0.00009 0.00010 0.00004 0.00014 2.28780 R14 2.60829 -0.00003 -0.00005 -0.00008 -0.00013 2.60816 R15 2.74594 -0.00002 0.00003 0.00003 0.00006 2.74599 R16 2.74734 0.00001 0.00006 0.00007 0.00013 2.74747 R17 2.06915 -0.00001 -0.00003 0.00000 -0.00003 2.06912 R18 2.06757 0.00000 -0.00002 0.00001 -0.00001 2.06756 R19 2.07001 0.00000 0.00003 0.00000 0.00003 2.07004 R20 2.06784 0.00002 -0.00001 0.00009 0.00008 2.06792 R21 2.06958 0.00001 0.00000 0.00000 -0.00001 2.06957 R22 2.07005 -0.00001 -0.00019 0.00002 -0.00016 2.06988 A1 2.32272 0.00122 0.00057 -0.00020 0.00036 2.32308 A2 2.11436 0.00128 -0.00056 0.00021 -0.00036 2.11400 A3 1.84610 -0.00250 0.00000 0.00000 0.00000 1.84610 A4 2.32697 0.00159 -0.00055 0.00011 -0.00046 2.32651 A5 1.84452 -0.00319 0.00000 0.00000 0.00000 1.84452 A6 2.11160 0.00160 0.00058 -0.00009 0.00047 2.11208 A7 2.05413 -0.00026 0.00053 -0.00007 0.00046 2.05459 A8 1.29676 0.00299 0.00000 0.00000 0.00000 1.29676 A9 2.08058 -0.00080 0.00092 0.00024 0.00115 2.08172 A10 1.81876 -0.00078 -0.00057 -0.00055 -0.00112 1.81765 A11 2.07477 0.00067 -0.00069 -0.00003 -0.00074 2.07403 A12 1.93176 -0.00118 -0.00074 0.00023 -0.00049 1.93127 A13 1.29581 0.00269 0.00000 0.00000 0.00000 1.29580 A14 2.03952 -0.00015 -0.00011 0.00008 -0.00003 2.03949 A15 2.11309 -0.00082 0.00070 0.00011 0.00081 2.11390 A16 1.83215 -0.00057 -0.00014 0.00042 0.00027 1.83242 A17 1.93142 -0.00127 -0.00011 -0.00065 -0.00076 1.93066 A18 2.05405 0.00062 -0.00042 -0.00006 -0.00047 2.05358 A19 2.24758 -0.00004 -0.00156 -0.00019 -0.00175 2.24583 A20 1.90983 0.00003 0.00157 0.00012 0.00169 1.91152 A21 2.12529 0.00001 0.00001 0.00006 0.00007 2.12536 A22 2.22237 -0.00001 -0.00035 0.00006 -0.00028 2.22208 A23 1.93826 0.00003 0.00062 -0.00004 0.00059 1.93884 A24 2.12247 -0.00002 -0.00027 -0.00002 -0.00029 2.12218 A25 2.03372 -0.00003 -0.00021 0.00003 -0.00018 2.03355 A26 2.02563 0.00001 -0.00021 0.00012 -0.00009 2.02555 A27 1.79112 0.00000 -0.00004 0.00010 0.00006 1.79118 A28 1.89561 -0.00001 -0.00033 -0.00007 -0.00039 1.89522 A29 1.92692 0.00000 0.00015 0.00005 0.00020 1.92712 A30 1.95495 0.00000 0.00003 -0.00001 0.00002 1.95498 A31 1.95576 0.00000 0.00009 -0.00003 0.00006 1.95582 A32 1.93385 0.00000 0.00008 -0.00003 0.00004 1.93389 A33 1.79029 -0.00001 -0.00038 0.00004 -0.00033 1.78995 A34 1.92327 -0.00001 -0.00045 -0.00009 -0.00054 1.92273 A35 1.89748 0.00003 0.00062 0.00035 0.00097 1.89845 A36 1.95722 0.00000 -0.00019 0.00000 -0.00019 1.95703 A37 1.95886 0.00000 0.00026 -0.00009 0.00017 1.95903 A38 1.93117 -0.00001 0.00011 -0.00018 -0.00007 1.93110 D1 0.01259 0.00005 -0.00382 0.00132 -0.00250 0.01009 D2 3.13924 -0.00018 -0.00218 0.00067 -0.00152 3.13772 D3 -3.12685 0.00007 -0.00164 0.00066 -0.00098 -3.12783 D4 -0.00021 -0.00016 0.00000 0.00000 0.00000 -0.00021 D5 -3.13961 0.00013 0.00187 -0.00057 0.00130 -3.13831 D6 1.41405 -0.00051 0.00201 -0.00102 0.00098 1.41503 D7 -1.30782 0.00023 0.00166 -0.00135 0.00030 -1.30752 D8 0.00015 0.00012 0.00000 0.00000 0.00000 0.00015 D9 -1.72938 -0.00053 0.00014 -0.00045 -0.00031 -1.72969 D10 1.83194 0.00021 -0.00021 -0.00079 -0.00099 1.83094 D11 1.71180 0.00075 -0.00076 -0.00061 -0.00138 1.71042 D12 0.00015 0.00012 0.00000 0.00000 0.00000 0.00015 D13 -1.83693 -0.00014 0.00096 -0.00024 0.00073 -1.83620 D14 -1.44248 0.00055 0.00061 -0.00116 -0.00055 -1.44303 D15 3.12906 -0.00008 0.00137 -0.00055 0.00082 3.12988 D16 1.29198 -0.00033 0.00234 -0.00079 0.00155 1.29353 D17 -0.00013 -0.00010 0.00000 0.00000 0.00000 -0.00013 D18 1.99359 0.00029 -0.00010 0.00001 -0.00009 1.99350 D19 -2.05650 -0.00012 -0.00075 -0.00020 -0.00096 -2.05746 D20 -2.01188 -0.00042 -0.00067 -0.00004 -0.00070 -2.01258 D21 -0.01817 -0.00002 -0.00076 -0.00003 -0.00078 -0.01895 D22 2.21493 -0.00044 -0.00142 -0.00023 -0.00166 2.21327 D23 2.02148 0.00004 0.00106 0.00024 0.00130 2.02278 D24 -2.26799 0.00043 0.00096 0.00024 0.00121 -2.26678 D25 -0.03489 0.00001 0.00030 0.00004 0.00034 -0.03456 D26 2.53702 0.00130 0.02442 0.00326 0.02766 2.56468 D27 -0.63773 0.00128 0.02526 0.00265 0.02788 -0.60984 D28 -1.01652 0.00018 0.02645 0.00363 0.03007 -0.98645 D29 2.09191 0.00016 0.02729 0.00301 0.03030 2.12221 D30 1.08687 -0.00139 0.02447 0.00305 0.02755 1.11442 D31 -2.08788 -0.00141 0.02531 0.00244 0.02778 -2.06010 D32 2.84132 -0.00105 -0.00375 0.00371 -0.00004 2.84128 D33 -0.28559 -0.00104 -0.00442 0.00351 -0.00091 -0.28649 D34 -1.98288 0.00124 -0.00358 0.00337 -0.00022 -1.98310 D35 1.17339 0.00125 -0.00424 0.00317 -0.00108 1.17231 D36 0.12282 -0.00012 -0.00418 0.00334 -0.00083 0.12198 D37 -3.00409 -0.00011 -0.00485 0.00314 -0.00170 -3.00579 D38 3.13382 0.00002 -0.00150 0.00119 -0.00031 3.13350 D39 -0.03818 0.00000 -0.00077 0.00062 -0.00015 -0.03833 D40 -3.08372 -0.00003 -0.00203 -0.00104 -0.00307 -3.08679 D41 0.07158 -0.00002 -0.00265 -0.00123 -0.00388 0.06770 D42 2.91049 -0.00001 -0.00279 -0.00116 -0.00394 2.90655 D43 -1.30048 -0.00001 -0.00291 -0.00115 -0.00406 -1.30454 D44 0.82312 -0.00001 -0.00293 -0.00120 -0.00414 0.81899 D45 -2.97861 -0.00001 -0.00726 -0.00144 -0.00870 -2.98731 D46 -0.89171 -0.00001 -0.00790 -0.00146 -0.00936 -0.90107 D47 1.22750 -0.00002 -0.00764 -0.00151 -0.00916 1.21834 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.061332 0.001800 NO RMS Displacement 0.016466 0.001200 NO Predicted change in Energy=-1.536643D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598752 1.790647 -0.865208 2 1 0 1.277826 2.002310 -1.662947 3 6 0 -0.712360 2.018144 -0.692471 4 1 0 -1.465064 2.470130 -1.303174 5 6 0 -1.064270 1.430329 0.734385 6 1 0 -1.105314 2.117895 1.563816 7 6 0 1.085343 1.057925 0.450693 8 1 0 1.575279 1.667539 1.195950 9 6 0 -1.801598 0.163628 0.827322 10 6 0 1.365361 -0.381628 0.457208 11 8 0 -1.714842 -0.701638 1.668236 12 8 0 2.000576 -1.002013 1.280189 13 8 0 -2.705344 0.078793 -0.212029 14 8 0 0.812961 -0.999965 -0.646155 15 6 0 -3.513583 -1.127315 -0.272046 16 1 0 -4.292017 -0.858146 -0.993475 17 1 0 -2.887433 -1.949185 -0.631945 18 1 0 -3.929288 -1.358221 0.714774 19 6 0 0.965216 -2.444382 -0.711740 20 1 0 0.607296 -2.675813 -1.719615 21 1 0 2.016154 -2.719861 -0.573770 22 1 0 0.341377 -2.900215 0.064662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068799 0.000000 3 C 1.341867 2.214253 0.000000 4 H 2.216494 2.805662 1.069492 0.000000 5 C 2.335416 3.399967 1.582809 2.322384 0.000000 6 H 2.985144 4.013068 2.292421 2.910862 1.078140 7 C 1.582797 2.323012 2.336788 3.402197 2.200000 8 H 2.284104 2.893759 2.987030 4.016647 2.690079 9 C 3.357607 4.366354 2.633522 3.157882 1.468613 10 C 2.656173 3.191533 3.376032 4.386659 3.043538 11 O 4.240582 5.231078 3.738331 4.353364 2.416735 12 O 3.790355 4.267361 4.513619 5.544384 3.950629 13 O 3.778112 4.655183 2.822036 2.906439 2.327117 14 O 2.807380 3.203688 3.381971 4.202693 3.366930 15 C 5.077168 5.889546 4.232908 4.266294 3.681519 16 H 5.563468 6.297107 4.601912 4.377785 4.317520 17 H 5.118031 5.833238 4.524854 4.690845 4.075770 18 H 5.737147 6.637828 4.871222 4.980039 3.998091 19 C 4.253624 4.558024 4.767469 5.514388 4.606895 20 H 4.547456 4.726273 4.982946 5.563168 5.067214 21 H 4.736945 4.902074 5.468781 6.291813 5.331450 22 H 4.789059 5.281696 5.086635 5.828791 4.601954 6 7 8 9 10 6 H 0.000000 7 C 2.676108 0.000000 8 H 2.742941 1.080312 0.000000 9 C 2.201453 3.045660 3.714961 0.000000 10 C 3.684621 1.466549 2.188354 3.234798 0.000000 11 O 2.886555 3.524132 4.081783 1.209689 3.325153 12 O 4.411442 2.401887 2.704530 4.002541 1.210650 13 O 3.141920 3.970794 4.778101 1.379929 4.150964 14 O 4.276073 2.347803 3.330174 3.218851 1.380180 15 C 4.438641 5.142736 5.988550 2.409571 4.989183 16 H 5.054863 5.888374 6.752617 3.249848 5.859819 17 H 4.953631 5.098800 6.028075 2.787916 4.661517 18 H 4.558409 5.572613 6.299763 2.618350 5.390119 19 C 5.502692 3.692131 4.573768 4.101912 2.404477 20 H 6.057524 4.345063 5.319983 4.511329 3.252154 21 H 6.141394 4.023382 4.751374 4.985258 2.637002 22 H 5.433397 4.045908 4.864843 3.815904 2.746982 11 12 13 14 15 11 O 0.000000 12 O 3.747684 0.000000 13 O 2.263970 5.053764 0.000000 14 O 3.440231 2.263014 3.705489 0.000000 15 C 2.679806 5.729841 1.453116 4.344554 0.000000 16 H 3.708238 6.692307 2.001511 5.118744 1.094930 17 H 2.867434 5.333481 2.078986 3.820227 1.094104 18 H 2.498792 5.967400 2.102858 4.946655 1.095419 19 C 3.985492 2.668366 4.482090 1.453899 4.689097 20 H 4.557107 3.706974 4.564456 2.000771 4.634107 21 H 4.797931 2.527529 5.500533 2.100228 5.762398 22 H 3.410751 2.798859 4.270076 2.082931 4.256437 16 17 18 19 20 16 H 0.000000 17 H 1.814918 0.000000 18 H 1.816524 1.802319 0.000000 19 C 5.498547 3.885162 5.212567 0.000000 20 H 5.275838 3.731507 5.314404 1.094294 0.000000 21 H 6.590535 4.964120 6.233994 1.095169 1.816530 22 H 5.172817 3.437285 4.586825 1.095336 1.817888 21 22 21 H 0.000000 22 H 1.801389 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815118 2.044828 0.930086 2 1 0 -1.467515 2.361798 1.715095 3 6 0 0.513580 2.116771 0.756897 4 1 0 1.311249 2.504312 1.354682 5 6 0 0.799708 1.439033 -0.644562 6 1 0 0.919378 2.085425 -1.499104 7 6 0 -1.378671 1.321679 -0.360151 8 1 0 -1.795534 1.953560 -1.130882 9 6 0 1.389976 0.094873 -0.685079 10 6 0 -1.818895 -0.076477 -0.314000 11 8 0 1.207935 -0.786664 -1.493226 12 8 0 -2.518386 -0.652542 -1.116828 13 8 0 2.276537 -0.051204 0.362239 14 8 0 -1.341601 -0.710352 0.815287 15 6 0 2.943805 -1.337321 0.472707 16 1 0 3.746268 -1.129966 1.188199 17 1 0 2.228490 -2.069259 0.859558 18 1 0 3.332685 -1.651028 -0.502128 19 6 0 -1.655552 -2.124940 0.934450 20 1 0 -1.327789 -2.356440 1.952516 21 1 0 -2.730561 -2.285639 0.800561 22 1 0 -1.085556 -2.677331 0.179646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1914558 0.7731296 0.6134205 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.6483867871 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002219 0.000892 -0.000402 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131690712405 A.U. after 13 cycles NFock= 12 Conv=0.57D-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 -0.000171706 -0.022040398 0.045600153 2 1 -0.000016287 0.000064756 -0.000025463 3 6 0.004107818 -0.021202004 0.044368263 4 1 -0.000027110 -0.000021169 0.000001465 5 6 0.078792693 0.007293449 -0.055718787 6 1 0.000012006 0.000002670 -0.000034755 7 6 -0.082684054 0.035818726 -0.034148991 8 1 -0.000043307 0.000004152 -0.000033126 9 6 0.000021895 -0.000004680 0.000041032 10 6 -0.000036537 0.000067483 -0.000057337 11 8 -0.000011953 0.000037733 -0.000032402 12 8 -0.000007409 -0.000045385 0.000049648 13 8 -0.000006048 0.000003278 -0.000015356 14 8 0.000076735 -0.000040054 -0.000007168 15 6 0.000001685 0.000021461 0.000008800 16 1 -0.000000938 0.000000188 0.000005790 17 1 0.000003032 0.000000918 -0.000003361 18 1 0.000002180 -0.000005065 -0.000000460 19 6 0.000003717 0.000051866 -0.000009237 20 1 -0.000018068 -0.000000764 -0.000006591 21 1 -0.000004790 0.000007624 0.000009306 22 1 0.000006447 -0.000014785 0.000008578 ------------------------------------------------------------------- Cartesian Forces: Max 0.082684054 RMS 0.018930503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064909693 RMS 0.009794443 Search for a local minimum. Step number 15 out of a maximum of 117 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 10 11 12 13 14 15 DE= -1.70D-06 DEPred=-1.54D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.25D-02 DXNew= 2.4000D+00 2.1765D-01 Trust test= 1.11D+00 RLast= 7.25D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00086 0.00352 0.00704 0.00951 0.00977 Eigenvalues --- 0.01211 0.01761 0.01987 0.02342 0.02585 Eigenvalues --- 0.02791 0.03559 0.03688 0.04092 0.06741 Eigenvalues --- 0.07760 0.09130 0.10001 0.10268 0.10306 Eigenvalues --- 0.10916 0.10919 0.15838 0.15948 0.15979 Eigenvalues --- 0.16005 0.16029 0.16149 0.16292 0.16448 Eigenvalues --- 0.24008 0.24427 0.24986 0.25134 0.25599 Eigenvalues --- 0.26765 0.32036 0.32337 0.33062 0.33395 Eigenvalues --- 0.34230 0.34244 0.34290 0.34325 0.34375 Eigenvalues --- 0.34460 0.37841 0.37991 0.38936 0.42937 Eigenvalues --- 0.50434 0.57723 1.01617 1.02200 999.99999 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000011000.00001 Eigenvalue 55 is 1.00D+03 Eigenvector: A5 A8 R5 R3 D35 1 0.42814 -0.38341 0.31199 -0.24874 0.24709 A3 A2 A1 D33 A13 1 -0.23852 0.22921 0.22897 -0.20818 0.17122 Eigenvalue 56 is 1.00D+03 Eigenvector: A13 R7 A1 A2 R2 1 0.53527 0.46446 -0.32212 -0.32201 -0.30957 R3 R5 A5 A9 D34 1 -0.27617 0.19120 -0.13784 0.10065 0.09155 Eigenvalue 57 is 1.00D+03 Eigenvector: A3 A5 A1 A2 R2 1 0.50068 -0.38205 0.36360 0.36342 0.22297 A13 R7 D32 A8 R5 1 0.21016 0.19579 -0.16655 0.13196 0.12026 Eigenvalue 58 is 1.00D+03 Eigenvector: D35 R7 A5 A17 D33 1 0.37902 -0.34743 -0.34724 -0.31582 -0.31110 R3 D31 D32 R2 D27 1 0.28697 0.19313 -0.19220 -0.16067 -0.14513 Eigenvalue 59 is 1.00D+03 Eigenvector: D4 D8 D12 D17 D10 1 0.44623 -0.32455 -0.32095 0.27070 -0.20927 D13 D9 D11 A17 A9 1 -0.20636 -0.19387 -0.18217 0.17032 -0.15813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.57216638D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.27844 -0.31229 -0.12526 0.00784 0.15127 Iteration 1 RMS(Cart)= 0.01221855 RMS(Int)= 0.00004577 Iteration 2 RMS(Cart)= 0.00005723 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01974 0.00002 0.00005 0.00001 0.00006 2.01980 R2 2.53576 -0.01990 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.05300 0.00000 0.00000 0.00000 2.99105 R4 2.02105 0.00001 0.00009 -0.00004 0.00004 2.02109 R5 2.99108 -0.05277 0.00000 0.00000 0.00000 2.99108 R6 2.03739 -0.00003 -0.00005 0.00002 -0.00003 2.03736 R7 4.15740 -0.06491 0.00000 0.00000 0.00000 4.15740 R8 2.77528 -0.00005 0.00024 -0.00013 0.00011 2.77539 R9 2.04149 -0.00004 0.00000 -0.00005 -0.00005 2.04144 R10 2.77138 -0.00002 -0.00012 0.00000 -0.00011 2.77127 R11 2.28598 -0.00005 -0.00026 0.00005 -0.00022 2.28576 R12 2.60769 0.00000 0.00026 -0.00006 0.00020 2.60788 R13 2.28780 0.00005 0.00010 -0.00003 0.00007 2.28787 R14 2.60816 -0.00002 -0.00005 0.00001 -0.00004 2.60812 R15 2.74599 -0.00002 0.00003 -0.00007 -0.00003 2.74596 R16 2.74747 -0.00005 0.00000 -0.00010 -0.00010 2.74737 R17 2.06912 0.00000 0.00000 -0.00001 -0.00001 2.06911 R18 2.06756 0.00000 0.00002 0.00000 0.00001 2.06757 R19 2.07004 0.00000 -0.00001 0.00000 -0.00001 2.07003 R20 2.06792 0.00001 0.00003 -0.00002 0.00001 2.06792 R21 2.06957 -0.00001 0.00007 -0.00004 0.00003 2.06960 R22 2.06988 0.00001 -0.00009 0.00007 -0.00002 2.06986 A1 2.32308 0.00119 0.00000 -0.00018 -0.00017 2.32291 A2 2.11400 0.00130 0.00000 0.00016 0.00017 2.11417 A3 1.84610 -0.00250 0.00000 0.00000 0.00000 1.84610 A4 2.32651 0.00161 0.00003 0.00007 0.00010 2.32661 A5 1.84452 -0.00318 0.00000 0.00000 0.00000 1.84452 A6 2.11208 0.00157 -0.00003 -0.00006 -0.00010 2.11198 A7 2.05459 -0.00026 0.00022 -0.00017 0.00005 2.05464 A8 1.29676 0.00300 0.00000 0.00000 0.00000 1.29676 A9 2.08172 -0.00082 -0.00042 -0.00022 -0.00063 2.08110 A10 1.81765 -0.00077 -0.00040 -0.00022 -0.00062 1.81703 A11 2.07403 0.00069 -0.00030 0.00025 -0.00004 2.07399 A12 1.93127 -0.00121 0.00156 0.00041 0.00197 1.93324 A13 1.29580 0.00268 0.00000 0.00000 0.00000 1.29581 A14 2.03949 -0.00016 0.00011 -0.00022 -0.00011 2.03938 A15 2.11390 -0.00082 0.00016 0.00008 0.00024 2.11414 A16 1.83242 -0.00059 0.00086 -0.00050 0.00036 1.83278 A17 1.93066 -0.00123 -0.00043 -0.00040 -0.00082 1.92985 A18 2.05358 0.00063 -0.00041 0.00049 0.00007 2.05366 A19 2.24583 0.00002 0.00080 0.00004 0.00085 2.24668 A20 1.91152 -0.00003 -0.00082 0.00001 -0.00081 1.91071 A21 2.12536 0.00001 0.00000 -0.00004 -0.00004 2.12533 A22 2.22208 0.00001 0.00010 -0.00001 0.00009 2.22217 A23 1.93884 0.00001 -0.00015 0.00000 -0.00016 1.93868 A24 2.12218 -0.00002 0.00005 0.00001 0.00006 2.12224 A25 2.03355 -0.00002 0.00005 -0.00006 -0.00001 2.03354 A26 2.02555 0.00001 0.00024 -0.00017 0.00007 2.02561 A27 1.79118 0.00000 0.00001 -0.00002 -0.00001 1.79117 A28 1.89522 -0.00001 0.00011 -0.00005 0.00005 1.89527 A29 1.92712 0.00001 -0.00003 0.00003 -0.00001 1.92711 A30 1.95498 0.00000 0.00000 0.00002 0.00002 1.95499 A31 1.95582 0.00000 -0.00003 0.00001 -0.00002 1.95580 A32 1.93389 0.00000 -0.00005 0.00002 -0.00003 1.93387 A33 1.78995 0.00000 0.00009 -0.00001 0.00008 1.79003 A34 1.92273 -0.00001 0.00020 -0.00011 0.00009 1.92282 A35 1.89845 0.00002 -0.00023 0.00002 -0.00021 1.89824 A36 1.95703 0.00001 0.00004 0.00005 0.00008 1.95711 A37 1.95903 0.00000 0.00000 0.00004 0.00004 1.95907 A38 1.93110 -0.00001 -0.00009 0.00001 -0.00008 1.93102 D1 0.01009 0.00009 -0.00046 0.00052 0.00005 0.01014 D2 3.13772 -0.00016 -0.00021 0.00049 0.00028 3.13799 D3 -3.12783 0.00009 -0.00025 0.00002 -0.00023 -3.12806 D4 -0.00021 -0.00017 0.00000 -0.00001 0.00000 -0.00021 D5 -3.13831 0.00011 0.00018 -0.00042 -0.00024 -3.13855 D6 1.41503 -0.00050 -0.00078 0.00010 -0.00067 1.41436 D7 -1.30752 0.00024 -0.00035 -0.00088 -0.00123 -1.30874 D8 0.00015 0.00012 0.00000 0.00000 0.00000 0.00015 D9 -1.72969 -0.00050 -0.00096 0.00052 -0.00044 -1.73013 D10 1.83094 0.00025 -0.00053 -0.00046 -0.00099 1.82995 D11 1.71042 0.00076 -0.00051 -0.00022 -0.00072 1.70970 D12 0.00015 0.00012 0.00000 0.00000 0.00000 0.00015 D13 -1.83620 -0.00011 -0.00186 -0.00050 -0.00236 -1.83856 D14 -1.44303 0.00055 -0.00029 -0.00023 -0.00053 -1.44356 D15 3.12988 -0.00009 0.00021 -0.00002 0.00019 3.13008 D16 1.29353 -0.00032 -0.00165 -0.00052 -0.00217 1.29136 D17 -0.00013 -0.00010 0.00000 0.00000 0.00000 -0.00013 D18 1.99350 0.00029 -0.00004 -0.00014 -0.00018 1.99332 D19 -2.05746 -0.00011 -0.00022 -0.00013 -0.00036 -2.05782 D20 -2.01258 -0.00041 -0.00030 0.00013 -0.00017 -2.01275 D21 -0.01895 -0.00002 -0.00035 0.00000 -0.00035 -0.01930 D22 2.21327 -0.00042 -0.00053 0.00000 -0.00053 2.21274 D23 2.02278 0.00002 -0.00065 -0.00028 -0.00093 2.02185 D24 -2.26678 0.00041 -0.00069 -0.00041 -0.00111 -2.26789 D25 -0.03456 0.00001 -0.00088 -0.00041 -0.00129 -0.03584 D26 2.56468 0.00127 -0.01310 0.00055 -0.01255 2.55213 D27 -0.60984 0.00125 -0.01372 0.00110 -0.01262 -0.62246 D28 -0.98645 0.00016 -0.01435 0.00017 -0.01418 -1.00064 D29 2.12221 0.00014 -0.01497 0.00072 -0.01426 2.10795 D30 1.11442 -0.00141 -0.01377 0.00040 -0.01337 1.10105 D31 -2.06010 -0.00143 -0.01439 0.00095 -0.01344 -2.07355 D32 2.84128 -0.00105 0.00706 0.00309 0.01014 2.85142 D33 -0.28649 -0.00104 0.00727 0.00325 0.01054 -0.27595 D34 -1.98310 0.00123 0.00686 0.00289 0.00976 -1.97334 D35 1.17231 0.00125 0.00708 0.00310 0.01016 1.18247 D36 0.12198 -0.00011 0.00737 0.00225 0.00962 0.13161 D37 -3.00579 -0.00010 0.00759 0.00243 0.01003 -2.99577 D38 3.13350 0.00001 0.00096 -0.00035 0.00061 3.13412 D39 -0.03833 -0.00001 0.00042 0.00015 0.00057 -0.03776 D40 -3.08679 -0.00002 0.00012 0.00000 0.00012 -3.08667 D41 0.06770 0.00000 0.00033 0.00017 0.00050 0.06820 D42 2.90655 -0.00001 0.00080 -0.00100 -0.00020 2.90635 D43 -1.30454 -0.00001 0.00085 -0.00102 -0.00016 -1.30470 D44 0.81899 -0.00001 0.00084 -0.00101 -0.00017 0.81882 D45 -2.98731 -0.00001 0.00362 -0.00147 0.00215 -2.98516 D46 -0.90107 0.00000 0.00380 -0.00147 0.00233 -0.89874 D47 1.21834 -0.00001 0.00367 -0.00152 0.00215 1.22049 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.055156 0.001800 NO RMS Displacement 0.012224 0.001200 NO Predicted change in Energy=-2.815660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599466 1.787577 -0.866506 2 1 0 1.279055 1.999600 -1.663754 3 6 0 -0.712187 2.013277 -0.695534 4 1 0 -1.464934 2.463534 -1.307500 5 6 0 -1.064828 1.426630 0.731623 6 1 0 -1.107206 2.114964 1.560324 7 6 0 1.085672 1.057169 0.450823 8 1 0 1.574174 1.668417 1.195643 9 6 0 -1.802999 0.160330 0.824297 10 6 0 1.366769 -0.382100 0.460026 11 8 0 -1.709607 -0.710696 1.658360 12 8 0 1.993668 -1.002261 1.289582 13 8 0 -2.717255 0.084192 -0.206640 14 8 0 0.827059 -1.000359 -0.649615 15 6 0 -3.528866 -1.119646 -0.266296 16 1 0 -4.313884 -0.844022 -0.978084 17 1 0 -2.908326 -1.940636 -0.637757 18 1 0 -3.935176 -1.355975 0.723145 19 6 0 0.980906 -2.444602 -0.714128 20 1 0 0.636484 -2.675629 -1.726791 21 1 0 2.030029 -2.719758 -0.562268 22 1 0 0.347016 -2.901049 0.053712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068831 0.000000 3 C 1.341867 2.214201 0.000000 4 H 2.216561 2.805642 1.069515 0.000000 5 C 2.335417 3.399987 1.582809 2.322343 0.000000 6 H 2.984865 4.012759 2.292439 2.910994 1.078122 7 C 1.582797 2.323146 2.336787 3.402227 2.200000 8 H 2.284012 2.893601 2.987126 4.016728 2.690373 9 C 3.358361 4.367193 2.633091 3.156516 1.468673 10 C 2.656302 3.192277 3.375679 4.386379 3.042685 11 O 4.236523 5.226303 3.735730 4.351082 2.417176 12 O 3.791531 4.271304 4.511741 5.542427 3.945279 13 O 3.786499 4.665025 2.825010 2.905420 2.326583 14 O 2.805606 3.198833 3.384286 4.205306 3.373030 15 C 5.084813 5.899041 4.234752 4.264164 3.681147 16 H 5.574833 6.311679 4.606105 4.377779 4.316864 17 H 5.124110 5.840573 4.523250 4.682803 4.075802 18 H 5.742115 6.644198 4.873619 4.981391 3.997731 19 C 4.252064 4.554295 4.768604 5.515797 4.611036 20 H 4.545510 4.719601 4.986807 5.568012 5.076099 21 H 4.738685 4.904036 5.471666 6.295764 5.333369 22 H 4.784740 5.275864 5.082703 5.823642 4.602355 6 7 8 9 10 6 H 0.000000 7 C 2.675563 0.000000 8 H 2.742662 1.080285 0.000000 9 C 2.201468 3.047659 3.717193 0.000000 10 C 3.683278 1.466491 2.188326 3.236411 0.000000 11 O 2.890822 3.520947 4.081360 1.209573 3.317840 12 O 4.405203 2.401921 2.705055 3.997848 1.210688 13 O 3.136631 3.980099 4.784613 1.380033 4.164267 14 O 4.281408 2.347608 3.329493 3.230607 1.380157 15 C 4.434375 5.152353 5.995963 2.409636 5.003874 16 H 5.047960 5.900127 6.760670 3.249898 5.878039 17 H 4.952119 5.111150 6.039820 2.788083 4.680876 18 H 4.554745 5.577305 6.302629 2.618318 5.397063 19 C 5.506631 3.691948 4.573414 4.111270 2.404463 20 H 6.065918 4.344830 5.318893 4.527890 3.252040 21 H 6.141839 4.022852 4.749119 4.990949 2.636218 22 H 5.435534 4.046084 4.867232 3.819477 2.747743 11 12 13 14 15 11 O 0.000000 12 O 3.732994 0.000000 13 O 2.263940 5.060815 0.000000 14 O 3.441704 2.263066 3.732913 0.000000 15 C 2.679784 5.738720 1.453099 4.374385 0.000000 16 H 3.708217 6.704667 2.001482 5.153797 1.094927 17 H 2.867374 5.350208 2.079014 3.851930 1.094110 18 H 2.498834 5.966335 2.102834 4.968885 1.095414 19 C 3.984216 2.668499 4.508739 1.453846 4.721662 20 H 4.563370 3.706834 4.601633 2.000789 4.680199 21 H 4.790866 2.525959 5.524971 2.100261 5.792173 22 H 3.406206 2.800756 4.285930 2.082722 4.277646 16 17 18 19 20 16 H 0.000000 17 H 1.814931 0.000000 18 H 1.816507 1.802305 0.000000 19 C 5.537718 3.922491 5.236289 0.000000 20 H 5.331180 3.780461 5.351985 1.094298 0.000000 21 H 6.628462 5.000008 6.252668 1.095186 1.816598 22 H 5.198071 3.463780 4.601365 1.095325 1.817910 21 22 21 H 0.000000 22 H 1.801342 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811925 2.046856 0.925786 2 1 0 -1.464423 2.367650 1.709200 3 6 0 0.517325 2.113693 0.754808 4 1 0 1.315431 2.499360 1.353264 5 6 0 0.803419 1.432808 -0.645131 6 1 0 0.926259 2.077387 -1.500570 7 6 0 -1.375866 1.323824 -0.364346 8 1 0 -1.789424 1.956108 -1.136487 9 6 0 1.391662 0.087582 -0.681707 10 6 0 -1.820181 -0.072953 -0.317503 11 8 0 1.200770 -0.800303 -1.480637 12 8 0 -2.512291 -0.650550 -1.125668 13 8 0 2.288927 -0.050651 0.357667 14 8 0 -1.357344 -0.703182 0.819787 15 6 0 2.956962 -1.336077 0.471280 16 1 0 3.766879 -1.123372 1.176726 17 1 0 2.245547 -2.064761 0.871260 18 1 0 3.335612 -1.657537 -0.505050 19 6 0 -1.675977 -2.116462 0.941352 20 1 0 -1.362511 -2.343921 1.964821 21 1 0 -2.749409 -2.275620 0.793549 22 1 0 -1.096977 -2.673434 0.196854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1939104 0.7696671 0.6116383 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4822757407 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001422 0.000441 0.001154 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131691854726 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 -0.000186952 -0.021963001 0.045623901 2 1 -0.000014132 0.000054501 -0.000011084 3 6 0.004095356 -0.021136238 0.044400509 4 1 -0.000024308 -0.000035653 0.000001298 5 6 0.078842443 0.007381047 -0.055632784 6 1 0.000021122 0.000012018 -0.000029043 7 6 -0.082718090 0.035638908 -0.034304394 8 1 -0.000042135 0.000006569 -0.000023695 9 6 0.000049057 -0.000005134 0.000006506 10 6 0.000002690 0.000036475 0.000025886 11 8 -0.000014504 0.000022251 -0.000004918 12 8 -0.000028085 -0.000003940 -0.000006989 13 8 0.000013451 -0.000014938 -0.000019613 14 8 0.000026405 -0.000004769 -0.000034289 15 6 -0.000005994 0.000016239 0.000002554 16 1 -0.000005850 -0.000002941 0.000002732 17 1 0.000000804 0.000001766 -0.000003935 18 1 -0.000000747 -0.000007201 0.000001115 19 6 0.000013783 0.000026713 -0.000008176 20 1 -0.000016935 -0.000003765 0.000000362 21 1 -0.000006584 0.000004697 0.000002511 22 1 -0.000000797 -0.000023604 0.000011546 ------------------------------------------------------------------- Cartesian Forces: Max 0.082718090 RMS 0.018931179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064948023 RMS 0.009797565 Search for a local minimum. Step number 16 out of a maximum of 117 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 9 10 11 12 13 14 15 16 DE= -1.14D-06 DEPred=-2.82D-07 R= 4.06D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 2.4000D+00 1.2470D-01 Trust test= 4.06D+00 RLast= 4.16D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00090 0.00184 0.00702 0.00937 0.00976 Eigenvalues --- 0.01213 0.01751 0.01989 0.02481 0.02551 Eigenvalues --- 0.02808 0.03560 0.03803 0.04014 0.06712 Eigenvalues --- 0.07626 0.09227 0.10048 0.10268 0.10300 Eigenvalues --- 0.10909 0.10920 0.15593 0.15855 0.15979 Eigenvalues --- 0.16005 0.16028 0.16078 0.16209 0.16454 Eigenvalues --- 0.24196 0.24390 0.24968 0.25072 0.25670 Eigenvalues --- 0.26622 0.31930 0.32336 0.33090 0.33351 Eigenvalues --- 0.34230 0.34251 0.34292 0.34322 0.34365 Eigenvalues --- 0.34426 0.37834 0.37965 0.39077 0.42911 Eigenvalues --- 0.50577 0.57533 1.01047 1.02458 999.99999 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000011000.00003 Eigenvalue 55 is 1.00D+03 Eigenvector: A5 A3 A2 A1 D35 1 0.64788 -0.58751 0.25065 0.25055 -0.12713 D33 A8 A15 A6 A4 1 0.12424 -0.09911 0.09361 -0.09294 -0.09231 Eigenvalue 56 is 1.00D+03 Eigenvector: R5 A13 R2 R3 A8 1 0.50083 0.46698 0.45857 -0.27657 -0.23768 A3 D35 A17 A2 A1 1 0.17984 0.15032 -0.13239 0.11800 0.11787 Eigenvalue 57 is 1.00D+03 Eigenvector: A13 R7 A3 R2 A5 1 0.50608 0.47771 -0.34239 -0.32229 -0.24455 A1 A2 A8 D36 D32 1 -0.21593 -0.21590 -0.21403 -0.10571 0.10383 Eigenvalue 58 is 1.00D+03 Eigenvector: A6 A4 A3 R3 D35 1 0.40677 0.40633 -0.39042 -0.36959 0.26723 A8 D32 D33 R7 A13 1 0.24555 -0.19490 -0.18772 0.14133 -0.13675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.79230864D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.65209 0.05227 -0.94775 0.19676 0.04663 Iteration 1 RMS(Cart)= 0.00487602 RMS(Int)= 0.00001333 Iteration 2 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000497 Iteration 1 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01980 0.00001 0.00008 -0.00002 0.00006 2.01986 R2 2.53576 -0.01991 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.05301 0.00000 0.00000 0.00000 2.99105 R4 2.02109 0.00000 0.00005 -0.00004 0.00001 2.02110 R5 2.99108 -0.05277 0.00000 0.00000 0.00000 2.99108 R6 2.03736 -0.00002 0.00002 -0.00001 0.00000 2.03736 R7 4.15740 -0.06495 0.00000 0.00000 0.00000 4.15740 R8 2.77539 -0.00003 -0.00018 0.00004 -0.00014 2.77525 R9 2.04144 -0.00003 0.00001 -0.00005 -0.00004 2.04140 R10 2.77127 -0.00003 -0.00020 0.00000 -0.00019 2.77107 R11 2.28576 -0.00002 -0.00003 0.00007 0.00004 2.28580 R12 2.60788 0.00001 -0.00013 0.00011 -0.00002 2.60787 R13 2.28787 -0.00002 0.00014 -0.00008 0.00006 2.28793 R14 2.60812 0.00002 -0.00016 0.00013 -0.00003 2.60809 R15 2.74596 0.00000 -0.00008 0.00015 0.00007 2.74603 R16 2.74737 -0.00001 -0.00012 0.00003 -0.00009 2.74728 R17 2.06911 0.00000 -0.00004 0.00003 -0.00001 2.06911 R18 2.06757 0.00000 0.00001 0.00001 0.00001 2.06758 R19 2.07003 0.00000 0.00000 0.00004 0.00004 2.07007 R20 2.06792 0.00001 0.00012 -0.00005 0.00007 2.06800 R21 2.06960 -0.00001 0.00001 -0.00004 -0.00003 2.06957 R22 2.06986 0.00002 -0.00004 0.00005 0.00001 2.06988 A1 2.32291 0.00121 -0.00032 -0.00006 -0.00039 2.32252 A2 2.11417 0.00129 0.00031 0.00008 0.00039 2.11456 A3 1.84610 -0.00250 0.00000 0.00000 0.00000 1.84610 A4 2.32661 0.00161 0.00006 0.00010 0.00014 2.32675 A5 1.84452 -0.00319 0.00000 0.00000 0.00000 1.84452 A6 2.11198 0.00157 -0.00006 -0.00006 -0.00015 2.11183 A7 2.05464 -0.00026 0.00004 -0.00018 -0.00014 2.05450 A8 1.29676 0.00300 0.00000 0.00000 0.00000 1.29676 A9 2.08110 -0.00083 0.00040 -0.00014 0.00027 2.08137 A10 1.81703 -0.00076 -0.00030 -0.00009 -0.00038 1.81665 A11 2.07399 0.00071 -0.00014 0.00031 0.00016 2.07415 A12 1.93324 -0.00124 -0.00028 -0.00005 -0.00031 1.93292 A13 1.29581 0.00268 0.00000 0.00000 0.00000 1.29580 A14 2.03938 -0.00016 -0.00003 -0.00013 -0.00016 2.03923 A15 2.11414 -0.00082 0.00028 -0.00004 0.00025 2.11440 A16 1.83278 -0.00057 -0.00057 -0.00015 -0.00072 1.83206 A17 1.92985 -0.00126 0.00021 -0.00036 -0.00015 1.92969 A18 2.05366 0.00064 -0.00008 0.00035 0.00026 2.05392 A19 2.24668 0.00001 -0.00058 0.00011 -0.00047 2.24621 A20 1.91071 -0.00001 0.00046 -0.00004 0.00042 1.91113 A21 2.12533 0.00000 0.00011 -0.00005 0.00006 2.12538 A22 2.22217 0.00002 0.00010 0.00006 0.00015 2.22233 A23 1.93868 -0.00002 0.00009 -0.00011 -0.00002 1.93866 A24 2.12224 -0.00001 -0.00019 0.00006 -0.00013 2.12211 A25 2.03354 0.00001 -0.00019 0.00027 0.00008 2.03362 A26 2.02561 0.00000 0.00014 -0.00011 0.00003 2.02565 A27 1.79117 0.00001 0.00005 0.00009 0.00014 1.79130 A28 1.89527 -0.00001 -0.00020 -0.00001 -0.00021 1.89506 A29 1.92711 0.00001 0.00009 0.00015 0.00024 1.92735 A30 1.95499 0.00000 0.00004 -0.00008 -0.00004 1.95495 A31 1.95580 0.00000 0.00002 -0.00007 -0.00005 1.95575 A32 1.93387 0.00000 0.00000 -0.00005 -0.00005 1.93382 A33 1.79003 0.00000 -0.00012 -0.00001 -0.00013 1.78990 A34 1.92282 -0.00001 -0.00024 -0.00006 -0.00030 1.92252 A35 1.89824 0.00003 0.00053 0.00012 0.00065 1.89889 A36 1.95711 0.00001 0.00009 0.00001 0.00010 1.95722 A37 1.95907 -0.00001 -0.00003 -0.00005 -0.00008 1.95899 A38 1.93102 -0.00001 -0.00020 -0.00002 -0.00022 1.93080 D1 0.01014 0.00009 0.00066 0.00070 0.00136 0.01150 D2 3.13799 -0.00017 0.00035 0.00022 0.00057 3.13856 D3 -3.12806 0.00011 0.00030 0.00048 0.00079 -3.12728 D4 -0.00021 -0.00016 0.00000 0.00000 0.00000 -0.00021 D5 -3.13855 0.00012 -0.00030 -0.00018 -0.00048 -3.13903 D6 1.41436 -0.00051 0.00035 -0.00003 0.00030 1.41466 D7 -1.30874 0.00023 -0.00009 -0.00062 -0.00070 -1.30944 D8 0.00015 0.00011 0.00000 0.00000 0.00000 0.00015 D9 -1.73013 -0.00052 0.00065 0.00014 0.00079 -1.72934 D10 1.82995 0.00022 0.00021 -0.00043 -0.00021 1.82974 D11 1.70970 0.00077 -0.00035 -0.00005 -0.00040 1.70929 D12 0.00015 0.00011 0.00000 0.00000 0.00000 0.00015 D13 -1.83856 -0.00007 0.00038 0.00002 0.00040 -1.83816 D14 -1.44356 0.00055 -0.00061 -0.00045 -0.00107 -1.44463 D15 3.13008 -0.00011 -0.00025 -0.00041 -0.00066 3.12941 D16 1.29136 -0.00029 0.00012 -0.00039 -0.00026 1.29110 D17 -0.00013 -0.00010 0.00000 0.00000 0.00000 -0.00013 D18 1.99332 0.00029 0.00008 -0.00011 -0.00003 1.99329 D19 -2.05782 -0.00010 -0.00028 -0.00001 -0.00029 -2.05811 D20 -2.01275 -0.00040 -0.00010 0.00017 0.00007 -2.01268 D21 -0.01930 -0.00002 -0.00002 0.00007 0.00004 -0.01926 D22 2.21274 -0.00041 -0.00038 0.00016 -0.00022 2.21252 D23 2.02185 0.00002 0.00046 -0.00012 0.00033 2.02218 D24 -2.26789 0.00041 0.00054 -0.00024 0.00030 -2.26758 D25 -0.03584 0.00001 0.00018 -0.00013 0.00004 -0.03580 D26 2.55213 0.00126 0.00855 0.00031 0.00885 2.56098 D27 -0.62246 0.00125 0.00812 0.00086 0.00897 -0.61349 D28 -1.00064 0.00017 0.00932 0.00027 0.00959 -0.99104 D29 2.10795 0.00016 0.00889 0.00082 0.00971 2.11767 D30 1.10105 -0.00140 0.00857 0.00035 0.00893 1.10998 D31 -2.07355 -0.00141 0.00814 0.00091 0.00905 -2.06450 D32 2.85142 -0.00106 0.00511 0.00164 0.00677 2.85819 D33 -0.27595 -0.00106 0.00495 0.00150 0.00645 -0.26950 D34 -1.97334 0.00122 0.00531 0.00144 0.00676 -1.96659 D35 1.18247 0.00122 0.00515 0.00130 0.00644 1.18891 D36 0.13161 -0.00013 0.00466 0.00121 0.00585 0.13746 D37 -2.99577 -0.00013 0.00450 0.00104 0.00554 -2.99023 D38 3.13412 0.00001 0.00058 -0.00045 0.00013 3.13425 D39 -0.03776 0.00000 0.00017 0.00006 0.00023 -0.03753 D40 -3.08667 -0.00001 -0.00167 -0.00040 -0.00208 -3.08874 D41 0.06820 -0.00001 -0.00182 -0.00056 -0.00237 0.06583 D42 2.90635 -0.00001 -0.00249 -0.00097 -0.00346 2.90289 D43 -1.30470 -0.00001 -0.00251 -0.00102 -0.00354 -1.30824 D44 0.81882 -0.00001 -0.00258 -0.00100 -0.00358 0.81524 D45 -2.98516 -0.00002 -0.00417 -0.00180 -0.00598 -2.99114 D46 -0.89874 -0.00001 -0.00425 -0.00182 -0.00607 -0.90480 D47 1.22049 -0.00001 -0.00431 -0.00180 -0.00611 1.21438 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.018062 0.001800 NO RMS Displacement 0.004876 0.001200 NO Predicted change in Energy=-5.029526D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598179 1.786257 -0.866965 2 1 0 1.277084 1.997139 -1.665139 3 6 0 -0.712893 2.014365 -0.694731 4 1 0 -1.465742 2.464969 -1.306325 5 6 0 -1.065021 1.429271 0.733189 6 1 0 -1.104894 2.118277 1.561460 7 6 0 1.084527 1.055867 0.450321 8 1 0 1.574197 1.667014 1.194423 9 6 0 -1.804813 0.164151 0.827888 10 6 0 1.362934 -0.383813 0.460597 11 8 0 -1.717223 -0.702114 1.667550 12 8 0 1.984110 -1.005552 1.293316 13 8 0 -2.712411 0.082559 -0.208488 14 8 0 0.827875 -1.000763 -0.652000 15 6 0 -3.524529 -1.121066 -0.266443 16 1 0 -4.306836 -0.847891 -0.982145 17 1 0 -2.902954 -1.943691 -0.632536 18 1 0 -3.934618 -1.353607 0.722360 19 6 0 0.981739 -2.444913 -0.717473 20 1 0 0.635607 -2.675350 -1.729729 21 1 0 2.031217 -2.719722 -0.567563 22 1 0 0.349496 -2.902433 0.051094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068862 0.000000 3 C 1.341867 2.214045 0.000000 4 H 2.216632 2.805478 1.069520 0.000000 5 C 2.335416 3.399987 1.582809 2.322254 0.000000 6 H 2.984618 4.012410 2.292348 2.911115 1.078124 7 C 1.582797 2.323412 2.336788 3.402241 2.200000 8 H 2.283889 2.893847 2.986692 4.016429 2.689745 9 C 3.358292 4.367278 2.633239 3.156516 1.468600 10 C 2.656403 3.192971 3.375663 4.386226 3.042457 11 O 4.239911 5.230551 3.737420 4.351734 2.416858 12 O 3.792337 4.274167 4.510660 5.541131 3.941992 13 O 3.781029 4.658704 2.822477 2.904359 2.326861 14 O 2.804720 3.196195 3.386265 4.207151 3.377406 15 C 5.080342 5.893644 4.233161 4.263754 3.681394 16 H 5.568768 6.304034 4.603427 4.376293 4.317082 17 H 5.121075 5.836877 4.523986 4.685707 4.076773 18 H 5.738550 6.639992 4.871437 4.979200 3.997388 19 C 4.251149 4.551608 4.770478 5.517595 4.615511 20 H 4.544414 4.716759 4.988296 5.569364 5.079962 21 H 4.737836 4.901242 5.473380 6.297262 5.337863 22 H 4.784192 5.273679 5.085257 5.826378 4.607578 6 7 8 9 10 6 H 0.000000 7 C 2.675240 0.000000 8 H 2.741511 1.080262 0.000000 9 C 2.201505 3.047293 3.716268 0.000000 10 C 3.682734 1.466388 2.188384 3.235705 0.000000 11 O 2.888046 3.524478 4.082899 1.209595 3.323465 12 O 4.401381 2.401945 2.705627 3.992589 1.210719 13 O 3.140218 3.974681 4.780550 1.380024 4.156153 14 O 4.285256 2.347489 3.329161 3.236995 1.380140 15 C 4.437252 5.147444 5.992038 2.409723 4.995940 16 H 5.051783 5.894323 6.756385 3.249703 5.868830 17 H 4.954415 5.105872 6.034886 2.789579 4.671826 18 H 4.556907 5.574171 6.300320 2.617403 5.391946 19 C 5.510924 3.691851 4.573215 4.118279 2.404431 20 H 6.069607 4.344666 5.318622 4.534294 3.252333 21 H 6.146069 4.023354 4.749412 4.997912 2.638216 22 H 5.440955 4.045713 4.866924 3.827323 2.745577 11 12 13 14 15 11 O 0.000000 12 O 3.732558 0.000000 13 O 2.263985 5.049427 0.000000 14 O 3.456448 2.262998 3.728795 0.000000 15 C 2.679964 5.726369 1.453137 4.371104 0.000000 16 H 3.707861 6.691680 2.001618 5.147584 1.094924 17 H 2.870169 5.335954 2.078897 3.848192 1.094117 18 H 2.496932 5.956381 2.103055 4.969377 1.095436 19 C 4.001260 2.668292 4.504878 1.453798 4.718310 20 H 4.579408 3.707491 4.596679 2.000677 4.675867 21 H 4.808043 2.530508 5.521206 2.099995 5.789014 22 H 3.424276 2.795217 4.284021 2.083156 4.275766 16 17 18 19 20 16 H 0.000000 17 H 1.814908 0.000000 18 H 1.816489 1.802297 0.000000 19 C 5.530783 3.917816 5.237808 0.000000 20 H 5.322239 3.776317 5.352262 1.094336 0.000000 21 H 6.621672 4.995247 6.254707 1.095170 1.816680 22 H 5.193281 3.459042 4.604683 1.095331 1.817900 21 22 21 H 0.000000 22 H 1.801195 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809314 2.045923 0.927900 2 1 0 -1.461876 2.366053 1.711573 3 6 0 0.520047 2.112672 0.757753 4 1 0 1.318112 2.496442 1.357492 5 6 0 0.806687 1.434213 -0.643252 6 1 0 0.929777 2.080392 -1.497450 7 6 0 -1.372780 1.325377 -0.363830 8 1 0 -1.785008 1.959343 -1.135272 9 6 0 1.394042 0.088748 -0.682322 10 6 0 -1.817345 -0.071315 -0.320160 11 8 0 1.208986 -0.794111 -1.488197 12 8 0 -2.503808 -0.649055 -1.133072 13 8 0 2.282096 -0.056768 0.363934 14 8 0 -1.362069 -0.701674 0.820085 15 6 0 2.947903 -1.343563 0.475594 16 1 0 3.754124 -1.135164 1.186534 17 1 0 2.233188 -2.072941 0.868383 18 1 0 3.331660 -1.661443 -0.499938 19 6 0 -1.683742 -2.114303 0.940650 20 1 0 -1.370601 -2.343065 1.963969 21 1 0 -2.757572 -2.270690 0.792901 22 1 0 -1.106430 -2.672579 0.195808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1916116 0.7700624 0.6125419 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4760418585 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000654 0.000978 0.000786 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131692695956 A.U. after 12 cycles NFock= 11 Conv=0.60D-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 -0.000179510 -0.021879980 0.045611564 2 1 -0.000001528 0.000016390 0.000008261 3 6 0.004080179 -0.021159458 0.044411629 4 1 -0.000004466 -0.000014598 0.000003133 5 6 0.078777748 0.007208357 -0.055751104 6 1 0.000001014 0.000004544 -0.000017307 7 6 -0.082693346 0.035810970 -0.034252389 8 1 -0.000010590 0.000001285 -0.000012436 9 6 0.000023822 0.000002151 0.000015468 10 6 0.000032529 -0.000016940 0.000087280 11 8 -0.000010797 0.000000700 -0.000018980 12 8 -0.000031342 0.000022966 -0.000044316 13 8 -0.000001037 -0.000026709 -0.000006907 14 8 0.000005750 -0.000000836 -0.000055655 15 6 0.000013115 0.000018908 0.000008388 16 1 0.000000644 0.000004517 0.000003573 17 1 0.000003220 0.000010085 -0.000002452 18 1 0.000005471 0.000001917 0.000000554 19 6 0.000003965 -0.000001071 -0.000000104 20 1 -0.000007334 -0.000000584 0.000009252 21 1 -0.000007774 0.000009518 -0.000005151 22 1 0.000000268 -0.000012132 0.000007699 ------------------------------------------------------------------- Cartesian Forces: Max 0.082693346 RMS 0.018932049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064917684 RMS 0.009795332 Search for a local minimum. Step number 17 out of a maximum of 117 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 9 10 11 12 13 14 15 16 17 DE= -8.41D-07 DEPred=-5.03D-07 R= 1.67D+00 Trust test= 1.67D+00 RLast= 3.02D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00080 0.00162 0.00701 0.00935 0.00976 Eigenvalues --- 0.01217 0.01705 0.01994 0.02177 0.02548 Eigenvalues --- 0.02675 0.03502 0.03660 0.03975 0.06880 Eigenvalues --- 0.07330 0.09157 0.10138 0.10270 0.10289 Eigenvalues --- 0.10903 0.10919 0.15135 0.15853 0.15974 Eigenvalues --- 0.16006 0.16028 0.16053 0.16246 0.16455 Eigenvalues --- 0.24228 0.24446 0.24999 0.25043 0.25843 Eigenvalues --- 0.26770 0.31867 0.32305 0.33119 0.33336 Eigenvalues --- 0.34225 0.34239 0.34290 0.34294 0.34343 Eigenvalues --- 0.34451 0.37854 0.37961 0.39466 0.42897 Eigenvalues --- 0.50828 0.57803 1.01125 1.03018 999.99998 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00004 Eigenvalue 55 is 1.00D+03 Eigenvector: A3 A5 A13 A2 A1 1 0.48347 -0.33410 -0.29964 -0.25447 -0.25435 A6 A4 A8 D32 R2 1 0.23952 0.23905 0.21936 0.17263 -0.16770 Eigenvalue 56 is 1.00D+03 Eigenvector: R3 A8 R2 R5 R7 1 0.54299 0.46158 0.38735 -0.27523 -0.23562 A3 A17 D34 A2 A1 1 0.18828 -0.14092 0.14052 0.13068 0.13063 Eigenvalue 57 is 1.00D+03 Eigenvector: A5 A3 R3 R5 A8 1 0.56157 0.48929 0.30234 -0.22442 -0.19985 A2 A1 A15 D9 R2 1 -0.19507 -0.19506 -0.16034 -0.14802 -0.13890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.28962813D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.23217 -0.16880 -0.02327 -0.09595 0.05585 Iteration 1 RMS(Cart)= 0.00160935 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01986 0.00000 0.00003 -0.00002 0.00001 2.01986 R2 2.53576 -0.01990 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.05301 0.00000 0.00000 0.00000 2.99105 R4 2.02110 0.00000 0.00000 -0.00001 -0.00001 2.02109 R5 2.99108 -0.05276 0.00000 0.00000 0.00000 2.99108 R6 2.03736 -0.00001 0.00000 -0.00003 -0.00003 2.03733 R7 4.15740 -0.06492 0.00000 0.00000 0.00000 4.15740 R8 2.77525 -0.00003 -0.00005 -0.00007 -0.00013 2.77513 R9 2.04140 -0.00001 -0.00002 -0.00003 -0.00005 2.04135 R10 2.77107 0.00000 -0.00005 0.00000 -0.00005 2.77102 R11 2.28580 -0.00001 0.00000 0.00000 0.00000 2.28580 R12 2.60787 -0.00002 -0.00002 -0.00002 -0.00004 2.60783 R13 2.28793 -0.00006 0.00002 -0.00006 -0.00004 2.28788 R14 2.60809 0.00004 -0.00002 0.00009 0.00007 2.60815 R15 2.74603 -0.00004 -0.00001 -0.00008 -0.00009 2.74594 R16 2.74728 0.00000 -0.00005 0.00002 -0.00003 2.74725 R17 2.06911 0.00000 -0.00001 0.00000 -0.00001 2.06910 R18 2.06758 0.00000 0.00000 -0.00001 -0.00001 2.06757 R19 2.07007 0.00000 0.00001 0.00000 0.00001 2.07008 R20 2.06800 -0.00001 0.00003 -0.00003 0.00000 2.06800 R21 2.06957 -0.00001 -0.00001 -0.00003 -0.00004 2.06953 R22 2.06988 0.00001 0.00001 0.00002 0.00003 2.06991 A1 2.32252 0.00124 -0.00018 0.00006 -0.00013 2.32239 A2 2.11456 0.00125 0.00017 -0.00004 0.00013 2.11469 A3 1.84610 -0.00249 0.00000 0.00000 0.00000 1.84610 A4 2.32675 0.00160 0.00008 0.00000 0.00008 2.32683 A5 1.84452 -0.00318 0.00000 0.00000 0.00000 1.84452 A6 2.11183 0.00158 -0.00008 0.00000 -0.00009 2.11174 A7 2.05450 -0.00025 -0.00008 -0.00001 -0.00009 2.05441 A8 1.29676 0.00299 0.00000 0.00000 0.00000 1.29676 A9 2.08137 -0.00083 0.00009 -0.00010 0.00000 2.08137 A10 1.81665 -0.00075 0.00002 -0.00001 0.00001 1.81667 A11 2.07415 0.00070 0.00009 0.00009 0.00018 2.07432 A12 1.93292 -0.00124 -0.00028 0.00001 -0.00027 1.93265 A13 1.29580 0.00268 0.00000 0.00000 0.00000 1.29581 A14 2.03923 -0.00015 -0.00004 -0.00004 -0.00007 2.03915 A15 2.11440 -0.00082 0.00002 -0.00002 -0.00001 2.11439 A16 1.83206 -0.00055 -0.00036 0.00009 -0.00028 1.83178 A17 1.92969 -0.00127 0.00015 -0.00014 0.00002 1.92971 A18 2.05392 0.00063 0.00010 0.00008 0.00018 2.05410 A19 2.24621 0.00003 -0.00015 0.00012 -0.00002 2.24619 A20 1.91113 -0.00002 0.00011 -0.00007 0.00004 1.91117 A21 2.12538 -0.00001 0.00003 -0.00005 -0.00002 2.12536 A22 2.22233 0.00002 0.00007 0.00005 0.00012 2.22245 A23 1.93866 -0.00002 -0.00003 -0.00004 -0.00007 1.93859 A24 2.12211 0.00000 -0.00005 -0.00001 -0.00005 2.12206 A25 2.03362 -0.00002 -0.00001 -0.00004 -0.00006 2.03356 A26 2.02565 -0.00002 0.00003 -0.00010 -0.00007 2.02558 A27 1.79130 0.00000 0.00003 -0.00001 0.00002 1.79132 A28 1.89506 -0.00001 -0.00006 -0.00009 -0.00015 1.89491 A29 1.92735 0.00000 0.00005 0.00000 0.00006 1.92741 A30 1.95495 0.00001 0.00000 0.00003 0.00002 1.95497 A31 1.95575 0.00000 -0.00001 0.00002 0.00002 1.95576 A32 1.93382 0.00001 -0.00001 0.00003 0.00003 1.93384 A33 1.78990 0.00000 -0.00003 -0.00001 -0.00004 1.78987 A34 1.92252 -0.00001 -0.00008 -0.00011 -0.00019 1.92233 A35 1.89889 0.00002 0.00019 0.00011 0.00030 1.89919 A36 1.95722 0.00000 0.00005 0.00000 0.00005 1.95727 A37 1.95899 -0.00001 -0.00004 -0.00001 -0.00005 1.95894 A38 1.93080 0.00000 -0.00008 0.00001 -0.00007 1.93073 D1 0.01150 0.00008 0.00070 0.00010 0.00080 0.01229 D2 3.13856 -0.00019 0.00034 0.00015 0.00048 3.13904 D3 -3.12728 0.00010 0.00036 -0.00005 0.00031 -3.12696 D4 -0.00021 -0.00016 0.00000 0.00000 0.00000 -0.00021 D5 -3.13903 0.00014 -0.00029 -0.00012 -0.00041 -3.13944 D6 1.41466 -0.00052 0.00012 -0.00023 -0.00011 1.41455 D7 -1.30944 0.00023 -0.00011 -0.00028 -0.00039 -1.30983 D8 0.00015 0.00012 0.00000 0.00000 0.00000 0.00015 D9 -1.72934 -0.00054 0.00041 -0.00010 0.00030 -1.72904 D10 1.82974 0.00021 0.00018 -0.00015 0.00002 1.82976 D11 1.70929 0.00078 0.00004 0.00000 0.00004 1.70933 D12 0.00015 0.00012 0.00000 0.00000 0.00000 0.00015 D13 -1.83816 -0.00007 0.00034 -0.00002 0.00032 -1.83785 D14 -1.44463 0.00056 -0.00027 0.00004 -0.00023 -1.44486 D15 3.12941 -0.00010 -0.00030 0.00004 -0.00026 3.12915 D16 1.29110 -0.00029 0.00003 0.00002 0.00005 1.29115 D17 -0.00013 -0.00010 0.00000 0.00000 0.00000 -0.00013 D18 1.99329 0.00029 0.00003 -0.00006 -0.00003 1.99326 D19 -2.05811 -0.00011 0.00000 0.00001 0.00001 -2.05810 D20 -2.01268 -0.00041 0.00009 0.00001 0.00009 -2.01259 D21 -0.01926 -0.00002 0.00012 -0.00005 0.00007 -0.01919 D22 2.21252 -0.00042 0.00009 0.00002 0.00010 2.21263 D23 2.02218 0.00001 0.00014 -0.00010 0.00003 2.02222 D24 -2.26758 0.00041 0.00017 -0.00016 0.00001 -2.26758 D25 -0.03580 0.00001 0.00014 -0.00009 0.00004 -0.03576 D26 2.56098 0.00124 0.00250 -0.00004 0.00246 2.56344 D27 -0.61349 0.00125 0.00245 0.00009 0.00253 -0.61096 D28 -0.99104 0.00016 0.00277 -0.00008 0.00268 -0.98836 D29 2.11767 0.00016 0.00271 0.00005 0.00276 2.12042 D30 1.10998 -0.00141 0.00262 -0.00001 0.00260 1.11258 D31 -2.06450 -0.00141 0.00256 0.00011 0.00268 -2.06182 D32 2.85819 -0.00107 0.00165 0.00035 0.00200 2.86019 D33 -0.26950 -0.00107 0.00159 0.00041 0.00200 -0.26750 D34 -1.96659 0.00120 0.00174 0.00027 0.00200 -1.96458 D35 1.18891 0.00120 0.00168 0.00033 0.00201 1.19092 D36 0.13746 -0.00013 0.00144 0.00033 0.00177 0.13923 D37 -2.99023 -0.00013 0.00139 0.00039 0.00177 -2.98846 D38 3.13425 0.00000 0.00010 -0.00026 -0.00015 3.13409 D39 -0.03753 0.00000 0.00005 -0.00014 -0.00009 -0.03762 D40 -3.08874 0.00000 -0.00055 -0.00017 -0.00072 -3.08946 D41 0.06583 0.00000 -0.00060 -0.00011 -0.00071 0.06512 D42 2.90289 -0.00001 -0.00095 -0.00088 -0.00183 2.90106 D43 -1.30824 -0.00001 -0.00096 -0.00089 -0.00185 -1.31009 D44 0.81524 -0.00001 -0.00098 -0.00090 -0.00188 0.81335 D45 -2.99114 -0.00001 -0.00169 -0.00154 -0.00323 -2.99437 D46 -0.90480 -0.00001 -0.00168 -0.00159 -0.00327 -0.90808 D47 1.21438 -0.00001 -0.00170 -0.00158 -0.00328 1.21109 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006023 0.001800 NO RMS Displacement 0.001609 0.001200 NO Predicted change in Energy=-1.123201D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597775 1.785654 -0.867067 2 1 0 1.276571 1.996246 -1.665415 3 6 0 -0.713106 2.014635 -0.694544 4 1 0 -1.465949 2.465277 -1.306108 5 6 0 -1.065206 1.430221 0.733662 6 1 0 -1.104431 2.119583 1.561644 7 6 0 1.084031 1.055387 0.450321 8 1 0 1.574007 1.666575 1.194151 9 6 0 -1.805377 0.165447 0.828969 10 6 0 1.361560 -0.384431 0.460968 11 8 0 -1.719573 -0.699448 1.670227 12 8 0 1.980923 -1.006708 1.294602 13 8 0 -2.710893 0.082232 -0.209070 14 8 0 0.827976 -1.000916 -0.652639 15 6 0 -3.522875 -1.121445 -0.266657 16 1 0 -4.304880 -0.848787 -0.982881 17 1 0 -2.900958 -1.944139 -0.631996 18 1 0 -3.933385 -1.353491 0.722093 19 6 0 0.981901 -2.445031 -0.718401 20 1 0 0.633936 -2.675466 -1.730030 21 1 0 2.031721 -2.719499 -0.570444 22 1 0 0.351262 -2.902938 0.051276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068865 0.000000 3 C 1.341867 2.213988 0.000000 4 H 2.216665 2.805443 1.069514 0.000000 5 C 2.335416 3.399981 1.582809 2.322196 0.000000 6 H 2.984569 4.012268 2.292277 2.911048 1.078107 7 C 1.582797 2.323494 2.336787 3.402239 2.200000 8 H 2.283819 2.893832 2.986503 4.016286 2.689490 9 C 3.358087 4.367171 2.633181 3.156419 1.468534 10 C 2.656372 3.193172 3.375643 4.386137 3.042452 11 O 4.240719 5.231649 3.737829 4.351824 2.416784 12 O 3.792518 4.274990 4.510322 5.540694 3.941088 13 O 3.779139 4.656636 2.821528 2.903838 2.326823 14 O 2.804273 3.195299 3.386774 4.207565 3.378815 15 C 5.078531 5.891622 4.232362 4.263329 3.681274 16 H 5.566841 6.301798 4.602517 4.375731 4.316930 17 H 5.119350 5.834924 4.523550 4.685790 4.076925 18 H 5.736817 6.638115 4.870454 4.978436 3.996954 19 C 4.250688 4.550671 4.770979 5.518015 4.617002 20 H 4.543964 4.716148 4.988367 5.569243 5.080702 21 H 4.737150 4.899741 5.473710 6.297364 5.339646 22 H 4.784037 5.273066 5.086418 5.827732 4.609587 6 7 8 9 10 6 H 0.000000 7 C 2.675242 0.000000 8 H 2.741222 1.080236 0.000000 9 C 2.201542 3.046973 3.715775 0.000000 10 C 3.682755 1.466359 2.188450 3.235318 0.000000 11 O 2.887408 3.525310 4.083183 1.209596 3.324894 12 O 4.400502 2.401970 2.705940 3.990843 1.210696 13 O 3.141170 3.972817 4.779073 1.380003 4.153504 14 O 4.286579 2.347438 3.329069 3.238844 1.380176 15 C 4.437998 5.145507 5.990428 2.409624 4.993028 16 H 5.052594 5.892394 6.754837 3.249459 5.865907 17 H 4.955140 5.103793 6.033024 2.790173 4.668652 18 H 4.557419 5.572343 6.298809 2.616679 5.389221 19 C 5.512448 3.691783 4.573155 4.120420 2.404397 20 H 6.070383 4.344627 5.318636 4.535363 3.252500 21 H 6.148005 4.023660 4.749836 5.000459 2.639218 22 H 5.442974 4.045308 4.866386 3.830259 2.744344 11 12 13 14 15 11 O 0.000000 12 O 3.732181 0.000000 13 O 2.263956 5.045786 0.000000 14 O 3.460722 2.262977 3.727406 0.000000 15 C 2.679833 5.722105 1.453090 4.369601 0.000000 16 H 3.707438 6.687539 2.001593 5.145718 1.094920 17 H 2.871438 5.331352 2.078743 3.846432 1.094111 18 H 2.495535 5.952063 2.103057 4.968375 1.095441 19 C 4.006316 2.668145 4.503688 1.453783 4.716880 20 H 4.583166 3.707766 4.594138 2.000636 4.672850 21 H 4.813878 2.532712 5.520206 2.099830 5.787884 22 H 3.429975 2.792372 4.284368 2.083371 4.275948 16 17 18 19 20 16 H 0.000000 17 H 1.814914 0.000000 18 H 1.816500 1.802312 0.000000 19 C 5.528833 3.915986 5.237033 0.000000 20 H 5.318542 3.773062 5.349855 1.094338 0.000000 21 H 6.619832 4.993625 6.254528 1.095147 1.816695 22 H 5.193137 3.458769 4.605320 1.095347 1.817883 21 22 21 H 0.000000 22 H 1.801146 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808187 2.045566 0.928608 2 1 0 -1.460772 2.365653 1.712284 3 6 0 0.521216 2.112208 0.758748 4 1 0 1.319313 2.495192 1.358935 5 6 0 0.807997 1.434654 -0.642667 6 1 0 0.931368 2.081460 -1.496327 7 6 0 -1.371539 1.325995 -0.363715 8 1 0 -1.783229 1.960625 -1.134862 9 6 0 1.394737 0.089017 -0.682539 10 6 0 -1.816358 -0.070617 -0.321061 11 8 0 1.211287 -0.792342 -1.490420 12 8 0 -2.501172 -0.648334 -1.135345 13 8 0 2.279948 -0.058840 0.365768 14 8 0 -1.363495 -0.701035 0.820155 15 6 0 2.944558 -1.346243 0.476930 16 1 0 3.750264 -1.139167 1.188835 17 1 0 2.228754 -2.075249 0.868408 18 1 0 3.328974 -1.663657 -0.498499 19 6 0 -1.686385 -2.113398 0.940398 20 1 0 -1.372053 -2.342981 1.963169 21 1 0 -2.760579 -2.268441 0.794057 22 1 0 -1.110813 -2.672118 0.194520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1909445 0.7702617 0.6128760 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4823459207 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000209 0.000295 0.000312 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131692853390 A.U. after 10 cycles NFock= 9 Conv=0.69D-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 -0.000182770 -0.021827731 0.045616531 2 1 0.000002696 -0.000004659 0.000007517 3 6 0.004073075 -0.021164405 0.044413456 4 1 0.000001555 -0.000003634 0.000000119 5 6 0.078784226 0.007155566 -0.055786140 6 1 -0.000004230 0.000002924 -0.000004412 7 6 -0.082684509 0.035866596 -0.034250365 8 1 0.000004807 -0.000001003 -0.000001674 9 6 0.000012616 0.000002821 0.000023609 10 6 0.000022021 -0.000015045 0.000059856 11 8 -0.000001790 -0.000011718 -0.000006150 12 8 -0.000015291 0.000012362 -0.000025106 13 8 0.000001889 -0.000008919 -0.000014845 14 8 0.000004767 0.000002406 -0.000042626 15 6 -0.000004462 0.000004246 -0.000000263 16 1 -0.000003972 -0.000000803 0.000001943 17 1 0.000001119 0.000003764 -0.000003986 18 1 -0.000001161 -0.000004777 0.000002364 19 6 -0.000006129 -0.000009780 0.000007135 20 1 -0.000004713 0.000000499 0.000007010 21 1 -0.000002864 0.000007190 -0.000007508 22 1 0.000003119 -0.000005901 0.000003532 ------------------------------------------------------------------- Cartesian Forces: Max 0.082684509 RMS 0.018934062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064904595 RMS 0.009793765 Search for a local minimum. Step number 18 out of a maximum of 117 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 10 11 12 13 14 15 16 17 18 DE= -1.57D-07 DEPred=-1.12D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.04D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00071 0.00138 0.00649 0.00739 0.00976 Eigenvalues --- 0.01217 0.01746 0.01992 0.02183 0.02571 Eigenvalues --- 0.02727 0.03520 0.03645 0.04014 0.06810 Eigenvalues --- 0.07409 0.09107 0.10012 0.10266 0.10299 Eigenvalues --- 0.10911 0.10921 0.15269 0.15830 0.15942 Eigenvalues --- 0.15995 0.16008 0.16041 0.16358 0.16508 Eigenvalues --- 0.23910 0.24353 0.24969 0.25038 0.26100 Eigenvalues --- 0.26792 0.31888 0.32311 0.33143 0.33736 Eigenvalues --- 0.34199 0.34242 0.34289 0.34316 0.34412 Eigenvalues --- 0.34435 0.37844 0.37968 0.40244 0.42823 Eigenvalues --- 0.52074 0.57480 1.01463 1.02153 999.99999 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00003 Eigenvalue 55 is 1.00D+03 Eigenvector: A3 A13 A5 R3 A6 1 0.44213 -0.36436 -0.33030 -0.31644 0.26788 A4 R2 A1 A2 A17 1 0.26787 -0.25613 -0.17916 -0.17908 0.17325 Eigenvalue 56 is 1.00D+03 Eigenvector: R2 A8 R5 A5 A3 1 0.40190 0.40116 0.37789 -0.36241 -0.36135 R7 D31 R3 A12 D27 1 -0.32308 -0.16721 -0.16295 -0.14385 0.13508 Eigenvalue 57 is 1.00D+03 Eigenvector: R7 R5 R3 R2 D31 1 0.66879 0.41910 -0.40769 0.21004 0.13869 A11 D35 A5 A8 D33 1 -0.12360 0.11600 0.11517 -0.10443 -0.10329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.12376187D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.61742 -0.54553 -0.11490 -0.00733 0.05034 Iteration 1 RMS(Cart)= 0.00131050 RMS(Int)= 0.00000604 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000590 Iteration 1 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01986 0.00000 0.00001 -0.00001 0.00000 2.01986 R2 2.53576 -0.01990 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.05301 0.00000 0.00000 0.00000 2.99105 R4 2.02109 0.00000 -0.00001 0.00000 -0.00001 2.02108 R5 2.99108 -0.05275 0.00000 0.00000 0.00000 2.99108 R6 2.03733 0.00000 -0.00002 -0.00001 -0.00003 2.03729 R7 4.15740 -0.06490 0.00000 0.00000 0.00000 4.15740 R8 2.77513 0.00001 -0.00007 0.00004 -0.00003 2.77509 R9 2.04135 0.00000 -0.00004 0.00000 -0.00004 2.04131 R10 2.77102 0.00001 -0.00003 0.00001 -0.00002 2.77100 R11 2.28580 0.00000 0.00000 0.00000 0.00000 2.28580 R12 2.60783 0.00002 -0.00002 0.00005 0.00003 2.60786 R13 2.28788 -0.00003 -0.00003 -0.00002 -0.00005 2.28783 R14 2.60815 0.00003 0.00005 0.00006 0.00011 2.60826 R15 2.74594 0.00000 -0.00005 0.00003 -0.00002 2.74592 R16 2.74725 0.00001 -0.00003 0.00001 -0.00001 2.74724 R17 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 R18 2.06757 0.00000 -0.00001 0.00000 -0.00001 2.06757 R19 2.07008 0.00000 0.00001 0.00002 0.00002 2.07011 R20 2.06800 -0.00001 0.00000 -0.00001 -0.00001 2.06799 R21 2.06953 -0.00001 -0.00003 -0.00002 -0.00005 2.06948 R22 2.06991 0.00000 0.00003 0.00000 0.00003 2.06994 A1 2.32239 0.00125 -0.00012 0.00003 -0.00006 2.32233 A2 2.11469 0.00124 0.00012 -0.00007 0.00006 2.11475 A3 1.84610 -0.00249 0.00000 0.00000 0.00000 1.84610 A4 2.32683 0.00159 0.00008 0.00000 0.00006 2.32689 A5 1.84452 -0.00318 0.00000 0.00000 0.00000 1.84452 A6 2.11174 0.00159 -0.00008 0.00003 -0.00007 2.11168 A7 2.05441 -0.00025 -0.00009 0.00001 -0.00008 2.05434 A8 1.29676 0.00299 0.00000 0.00000 0.00000 1.29676 A9 2.08137 -0.00083 -0.00001 -0.00005 -0.00007 2.08130 A10 1.81667 -0.00075 0.00006 -0.00003 0.00003 1.81670 A11 2.07432 0.00069 0.00016 0.00005 0.00019 2.07451 A12 1.93265 -0.00124 -0.00025 0.00005 -0.00019 1.93246 A13 1.29581 0.00268 0.00000 0.00000 0.00000 1.29580 A14 2.03915 -0.00014 -0.00005 0.00001 -0.00004 2.03911 A15 2.11439 -0.00082 -0.00004 0.00000 -0.00005 2.11434 A16 1.83178 -0.00054 -0.00025 0.00013 -0.00012 1.83167 A17 1.92971 -0.00128 0.00007 -0.00011 -0.00004 1.92967 A18 2.05410 0.00062 0.00015 -0.00001 0.00015 2.05424 A19 2.24619 0.00002 0.00000 0.00007 0.00007 2.24625 A20 1.91117 -0.00001 0.00001 -0.00004 -0.00003 1.91114 A21 2.12536 -0.00001 -0.00001 -0.00003 -0.00004 2.12533 A22 2.22245 0.00001 0.00010 0.00004 0.00014 2.22259 A23 1.93859 -0.00001 -0.00007 -0.00002 -0.00009 1.93850 A24 2.12206 0.00000 -0.00003 -0.00002 -0.00005 2.12201 A25 2.03356 0.00001 -0.00002 0.00007 0.00005 2.03361 A26 2.02558 -0.00001 -0.00004 -0.00005 -0.00009 2.02549 A27 1.79132 0.00000 0.00002 0.00004 0.00006 1.79139 A28 1.89491 -0.00001 -0.00009 -0.00007 -0.00016 1.89475 A29 1.92741 0.00001 0.00004 0.00007 0.00012 1.92753 A30 1.95497 0.00000 0.00001 -0.00002 -0.00001 1.95497 A31 1.95576 0.00000 0.00000 -0.00002 -0.00002 1.95574 A32 1.93384 0.00000 0.00001 0.00000 0.00001 1.93385 A33 1.78987 0.00000 -0.00002 -0.00002 -0.00004 1.78982 A34 1.92233 -0.00001 -0.00011 -0.00010 -0.00022 1.92212 A35 1.89919 0.00001 0.00019 0.00011 0.00031 1.89949 A36 1.95727 0.00000 0.00005 0.00000 0.00005 1.95732 A37 1.95894 0.00000 -0.00005 0.00000 -0.00005 1.95889 A38 1.93073 0.00000 -0.00005 0.00001 -0.00004 1.93069 D1 0.01229 0.00007 0.00071 -0.00004 0.00068 0.01297 D2 3.13904 -0.00020 0.00040 -0.00009 0.00031 3.13936 D3 -3.12696 0.00010 0.00031 0.00006 0.00037 -3.12660 D4 -0.00021 -0.00017 0.00000 0.00001 0.00000 -0.00021 D5 -3.13944 0.00014 -0.00034 0.00008 -0.00027 -3.13971 D6 1.41455 -0.00052 -0.00007 -0.00008 -0.00014 1.41441 D7 -1.30983 0.00023 -0.00025 -0.00006 -0.00031 -1.31014 D8 0.00015 0.00012 0.00000 0.00000 0.00000 0.00015 D9 -1.72904 -0.00055 0.00028 -0.00014 0.00013 -1.72891 D10 1.82976 0.00021 0.00009 -0.00014 -0.00004 1.82972 D11 1.70933 0.00078 0.00009 -0.00003 0.00005 1.70938 D12 0.00015 0.00012 0.00000 0.00000 0.00000 0.00015 D13 -1.83785 -0.00007 0.00029 -0.00008 0.00022 -1.83763 D14 -1.44486 0.00056 -0.00017 -0.00008 -0.00026 -1.44512 D15 3.12915 -0.00010 -0.00026 -0.00005 -0.00031 3.12884 D16 1.29115 -0.00029 0.00003 -0.00013 -0.00009 1.29106 D17 -0.00013 -0.00010 0.00000 0.00000 0.00000 -0.00013 D18 1.99326 0.00029 -0.00001 -0.00002 -0.00002 1.99324 D19 -2.05810 -0.00011 0.00005 0.00001 0.00005 -2.05805 D20 -2.01259 -0.00042 0.00010 -0.00002 0.00009 -2.01250 D21 -0.01919 -0.00002 0.00010 -0.00004 0.00006 -0.01913 D22 2.21263 -0.00043 0.00015 -0.00002 0.00014 2.21277 D23 2.02222 0.00001 0.00002 -0.00007 -0.00005 2.02217 D24 -2.26758 0.00041 0.00001 -0.00008 -0.00007 -2.26765 D25 -0.03576 0.00001 0.00007 -0.00006 0.00001 -0.03575 D26 2.56344 0.00124 0.00130 -0.00020 0.00109 2.56454 D27 -0.61096 0.00125 0.00135 -0.00016 0.00117 -0.60979 D28 -0.98836 0.00015 0.00144 -0.00024 0.00120 -0.98716 D29 2.12042 0.00016 0.00149 -0.00021 0.00127 2.12169 D30 1.11258 -0.00141 0.00144 -0.00023 0.00121 1.11379 D31 -2.06182 -0.00141 0.00148 -0.00023 0.00129 -2.06054 D32 2.86019 -0.00107 0.00128 0.00031 0.00161 2.86179 D33 -0.26750 -0.00107 0.00129 0.00027 0.00154 -0.26596 D34 -1.96458 0.00120 0.00131 0.00026 0.00157 -1.96302 D35 1.19092 0.00120 0.00132 0.00017 0.00150 1.19242 D36 0.13923 -0.00013 0.00114 0.00035 0.00148 0.14071 D37 -2.98846 -0.00014 0.00115 0.00027 0.00142 -2.98704 D38 3.13409 0.00000 -0.00010 -0.00009 -0.00019 3.13391 D39 -0.03762 0.00000 -0.00005 -0.00006 -0.00012 -0.03774 D40 -3.08946 0.00000 -0.00044 -0.00002 -0.00047 -3.08993 D41 0.06512 0.00000 -0.00044 -0.00010 -0.00053 0.06458 D42 2.90106 -0.00001 -0.00117 -0.00099 -0.00216 2.89890 D43 -1.31009 -0.00001 -0.00119 -0.00102 -0.00221 -1.31230 D44 0.81335 -0.00001 -0.00121 -0.00102 -0.00223 0.81113 D45 -2.99437 -0.00001 -0.00208 -0.00182 -0.00389 -2.99826 D46 -0.90808 -0.00001 -0.00209 -0.00187 -0.00396 -0.91204 D47 1.21109 -0.00001 -0.00210 -0.00185 -0.00395 1.20715 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006121 0.001800 NO RMS Displacement 0.001310 0.001200 NO Predicted change in Energy=-8.336372D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597621 1.785140 -0.867104 2 1 0 1.276424 1.995480 -1.665511 3 6 0 -0.713161 2.014656 -0.694538 4 1 0 -1.465995 2.465115 -1.306238 5 6 0 -1.065349 1.430815 0.733880 6 1 0 -1.104278 2.120509 1.561578 7 6 0 1.083725 1.055106 0.450469 8 1 0 1.573867 1.666395 1.194074 9 6 0 -1.805731 0.166211 0.829549 10 6 0 1.360657 -0.384812 0.461478 11 8 0 -1.720885 -0.698018 1.671588 12 8 0 1.978508 -1.007492 1.295893 13 8 0 -2.710184 0.082195 -0.209375 14 8 0 0.828316 -1.000978 -0.652970 15 6 0 -3.522098 -1.121513 -0.266960 16 1 0 -4.304682 -0.848627 -0.982466 17 1 0 -2.900260 -1.943852 -0.633221 18 1 0 -3.931868 -1.354225 0.721954 19 6 0 0.982279 -2.445077 -0.718834 20 1 0 0.631632 -2.675736 -1.729481 21 1 0 2.032576 -2.719117 -0.573683 22 1 0 0.353912 -2.903220 0.052582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068863 0.000000 3 C 1.341867 2.213956 0.000000 4 H 2.216690 2.805440 1.069509 0.000000 5 C 2.335416 3.399974 1.582809 2.322149 0.000000 6 H 2.984532 4.012166 2.292212 2.911007 1.078090 7 C 1.582797 2.323533 2.336788 3.402237 2.200000 8 H 2.283772 2.893786 2.986409 4.016252 2.689376 9 C 3.357926 4.367061 2.633116 3.156258 1.468516 10 C 2.656323 3.193269 3.375580 4.385985 3.042402 11 O 4.241050 5.232114 3.738002 4.351762 2.416807 12 O 3.792651 4.275590 4.510020 5.540279 3.940339 13 O 3.778122 4.655538 2.820974 2.903348 2.326798 14 O 2.803841 3.194495 3.387023 4.207662 3.379784 15 C 5.077489 5.890450 4.231844 4.262811 3.681260 16 H 5.566203 6.301129 4.602207 4.375370 4.316825 17 H 5.118130 5.833407 4.522936 4.684983 4.077284 18 H 5.735590 6.636777 4.869896 4.978097 3.996689 19 C 4.250256 4.549863 4.771197 5.518068 4.617975 20 H 4.543597 4.715942 4.987921 5.568440 5.080517 21 H 4.736404 4.898089 5.473782 6.297055 5.341236 22 H 4.783925 5.272582 5.087468 5.829020 4.611109 6 7 8 9 10 6 H 0.000000 7 C 2.675258 0.000000 8 H 2.741121 1.080214 0.000000 9 C 2.201632 3.046768 3.715523 0.000000 10 C 3.682765 1.466349 2.188517 3.234983 0.000000 11 O 2.887283 3.525680 4.083364 1.209595 3.325412 12 O 4.399836 2.402018 2.706247 3.989426 1.210668 13 O 3.141645 3.971864 4.778332 1.380021 4.152094 14 O 4.287520 2.347402 3.329008 3.240123 1.380232 15 C 4.438481 5.144510 5.989651 2.409664 4.991457 16 H 5.052773 5.891726 6.754258 3.249316 5.864824 17 H 4.955979 5.102967 6.032471 2.791068 4.667374 18 H 4.557851 5.570885 6.297632 2.616059 5.386875 19 C 5.513490 3.691726 4.573116 4.121810 2.404370 20 H 6.070290 4.344624 5.318749 4.534979 3.252708 21 H 6.149892 4.024173 4.750589 5.002677 2.640457 22 H 5.444377 4.044661 4.865457 3.832641 2.742828 11 12 13 14 15 11 O 0.000000 12 O 3.731278 0.000000 13 O 2.263949 5.043519 0.000000 14 O 3.463205 2.262974 3.727066 0.000000 15 C 2.679866 5.719456 1.453076 4.369169 0.000000 16 H 3.707113 6.685404 2.001629 5.145818 1.094921 17 H 2.873182 5.329224 2.078615 3.845995 1.094108 18 H 2.494164 5.948292 2.103137 4.967349 1.095453 19 C 4.009169 2.668004 4.503436 1.453776 4.716506 20 H 4.583991 3.708099 4.591801 2.000594 4.669909 21 H 4.818149 2.535330 5.520312 2.099650 5.787990 22 H 3.433494 2.789071 4.286024 2.083600 4.277854 16 17 18 19 20 16 H 0.000000 17 H 1.814908 0.000000 18 H 1.816499 1.802325 0.000000 19 C 5.529024 3.915695 5.235902 0.000000 20 H 5.316347 3.769840 5.346162 1.094333 0.000000 21 H 6.620172 4.993741 6.254295 1.095121 1.816699 22 H 5.195687 3.461263 4.606012 1.095365 1.817862 21 22 21 H 0.000000 22 H 1.801115 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807439 2.045326 0.929000 2 1 0 -1.460035 2.365401 1.712670 3 6 0 0.521995 2.111830 0.759327 4 1 0 1.320153 2.494134 1.359857 5 6 0 0.808831 1.434871 -0.642363 6 1 0 0.932443 2.082106 -1.495642 7 6 0 -1.370756 1.326441 -0.363720 8 1 0 -1.782124 1.961524 -1.134633 9 6 0 1.395097 0.089060 -0.682683 10 6 0 -1.815738 -0.070128 -0.321696 11 8 0 1.212363 -0.791573 -1.491519 12 8 0 -2.499252 -0.647977 -1.136936 13 8 0 2.278885 -0.060047 0.366671 14 8 0 -1.364617 -0.700447 0.820333 15 6 0 2.942723 -1.347839 0.477772 16 1 0 3.749013 -1.141159 1.189132 17 1 0 2.226579 -2.076142 0.869926 18 1 0 3.326337 -1.665900 -0.497776 19 6 0 -1.688311 -2.112632 0.940420 20 1 0 -1.371646 -2.343102 1.962266 21 1 0 -2.762995 -2.266496 0.796644 22 1 0 -1.115174 -2.671587 0.192819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1905780 0.7703529 0.6130751 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4851932962 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 0.000170 0.000210 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131692981000 A.U. after 9 cycles NFock= 8 Conv=0.81D-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 -0.000188422 -0.021786278 0.045623743 2 1 0.000005366 -0.000017043 0.000004834 3 6 0.004064496 -0.021171310 0.044412050 4 1 0.000006230 0.000008316 -0.000001034 5 6 0.078786658 0.007103150 -0.055801586 6 1 -0.000009085 -0.000001916 0.000006791 7 6 -0.082673553 0.035888687 -0.034261176 8 1 0.000014184 -0.000003320 0.000007271 9 6 -0.000008272 -0.000002174 0.000017362 10 6 -0.000003091 -0.000009244 0.000021915 11 8 0.000005069 -0.000006412 -0.000003845 12 8 0.000002510 0.000002391 -0.000006287 13 8 0.000007131 -0.000002435 -0.000010330 14 8 0.000012887 0.000006861 -0.000019915 15 6 -0.000008081 0.000000846 0.000000943 16 1 -0.000003102 -0.000001040 0.000002590 17 1 0.000001516 0.000002532 -0.000004036 18 1 -0.000001332 -0.000004645 0.000001664 19 6 -0.000014463 -0.000012344 0.000014302 20 1 -0.000002991 0.000001356 0.000002714 21 1 0.000000691 0.000005813 -0.000008474 22 1 0.000005654 -0.000001792 0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.082673553 RMS 0.018934390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064895505 RMS 0.009792532 Search for a local minimum. Step number 19 out of a maximum of 117 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 10 11 12 13 14 15 16 17 18 19 DE= -1.28D-07 DEPred=-8.34D-08 R= 1.53D+00 Trust test= 1.53D+00 RLast= 9.26D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00062 0.00111 0.00375 0.00714 0.00976 Eigenvalues --- 0.01218 0.01797 0.01993 0.02427 0.02588 Eigenvalues --- 0.02802 0.03596 0.03773 0.04023 0.06610 Eigenvalues --- 0.07899 0.09184 0.09876 0.10266 0.10317 Eigenvalues --- 0.10916 0.10918 0.15412 0.15717 0.15948 Eigenvalues --- 0.15990 0.16010 0.16053 0.16384 0.16590 Eigenvalues --- 0.23858 0.24381 0.25012 0.25038 0.26234 Eigenvalues --- 0.26612 0.32044 0.32349 0.33159 0.33725 Eigenvalues --- 0.34216 0.34257 0.34288 0.34316 0.34413 Eigenvalues --- 0.34587 0.37843 0.37960 0.40935 0.42912 Eigenvalues --- 0.52217 0.57484 1.01405 1.026611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000011000.00001 Eigenvalue 55 is 1.00D+03 Eigenvector: A3 R2 A5 A1 A2 1 0.69679 0.33731 0.30647 -0.23386 -0.23377 R5 R7 A8 A13 A6 1 0.20772 -0.17438 -0.16995 0.16984 -0.12701 Eigenvalue 56 is 1.00D+03 Eigenvector: A13 R5 R7 A1 A2 1 0.41596 0.40068 0.35516 0.32177 0.32162 R2 A8 A5 D32 R3 1 0.30269 0.25176 0.21251 0.19904 -0.16434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.75849626D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00306 -2.18360 -0.05847 0.23005 0.00895 Iteration 1 RMS(Cart)= 0.00290890 RMS(Int)= 0.00001051 Iteration 2 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000575 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000575 Iteration 1 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01986 0.00000 -0.00002 0.00001 -0.00001 2.01984 R2 2.53576 -0.01990 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.05301 0.00000 0.00000 0.00000 2.99105 R4 2.02108 0.00000 -0.00002 0.00001 -0.00001 2.02107 R5 2.99108 -0.05274 0.00000 0.00000 0.00000 2.99108 R6 2.03729 0.00000 -0.00006 0.00000 -0.00006 2.03723 R7 4.15740 -0.06490 0.00000 0.00000 0.00000 4.15740 R8 2.77509 0.00002 -0.00001 -0.00004 -0.00005 2.77504 R9 2.04131 0.00001 -0.00007 0.00001 -0.00005 2.04125 R10 2.77100 0.00001 0.00002 -0.00004 -0.00002 2.77097 R11 2.28580 0.00000 -0.00001 -0.00001 -0.00002 2.28578 R12 2.60786 0.00001 0.00008 -0.00001 0.00007 2.60793 R13 2.28783 0.00000 -0.00011 0.00002 -0.00009 2.28774 R14 2.60826 0.00001 0.00021 -0.00002 0.00019 2.60845 R15 2.74592 0.00001 -0.00005 -0.00001 -0.00006 2.74586 R16 2.74724 0.00001 0.00000 0.00001 0.00001 2.74725 R17 2.06910 0.00000 0.00001 -0.00001 0.00000 2.06910 R18 2.06757 0.00000 -0.00001 0.00000 -0.00001 2.06755 R19 2.07011 0.00000 0.00003 0.00001 0.00004 2.07015 R20 2.06799 0.00000 -0.00004 0.00001 -0.00002 2.06797 R21 2.06948 0.00000 -0.00008 -0.00001 -0.00009 2.06939 R22 2.06994 0.00000 0.00006 0.00000 0.00005 2.06999 A1 2.32233 0.00126 -0.00001 0.00000 0.00002 2.32235 A2 2.11475 0.00123 0.00001 -0.00007 -0.00002 2.11473 A3 1.84610 -0.00249 0.00000 0.00000 0.00000 1.84610 A4 2.32689 0.00158 0.00008 -0.00004 0.00004 2.32694 A5 1.84452 -0.00318 0.00000 0.00000 0.00000 1.84452 A6 2.11168 0.00160 -0.00009 0.00003 -0.00005 2.11163 A7 2.05434 -0.00025 -0.00011 0.00009 -0.00002 2.05432 A8 1.29676 0.00299 0.00000 0.00000 0.00000 1.29676 A9 2.08130 -0.00082 -0.00019 0.00002 -0.00018 2.08113 A10 1.81670 -0.00075 0.00015 -0.00006 0.00010 1.81680 A11 2.07451 0.00068 0.00031 -0.00009 0.00021 2.07473 A12 1.93246 -0.00123 -0.00028 0.00008 -0.00021 1.93225 A13 1.29580 0.00268 0.00000 0.00000 0.00000 1.29580 A14 2.03911 -0.00014 -0.00004 0.00004 0.00000 2.03911 A15 2.11434 -0.00082 -0.00017 0.00004 -0.00012 2.11421 A16 1.83167 -0.00054 -0.00002 0.00008 0.00007 1.83174 A17 1.92967 -0.00128 -0.00004 -0.00007 -0.00011 1.92956 A18 2.05424 0.00061 0.00020 -0.00008 0.00012 2.05437 A19 2.24625 0.00000 0.00025 -0.00004 0.00021 2.24646 A20 1.91114 0.00000 -0.00016 0.00001 -0.00016 1.91098 A21 2.12533 0.00000 -0.00008 0.00003 -0.00005 2.12528 A22 2.22259 0.00000 0.00022 0.00000 0.00022 2.22281 A23 1.93850 0.00000 -0.00016 0.00003 -0.00014 1.93836 A24 2.12201 0.00000 -0.00006 -0.00003 -0.00008 2.12193 A25 2.03361 0.00001 0.00009 -0.00001 0.00008 2.03369 A26 2.02549 -0.00001 -0.00018 -0.00001 -0.00019 2.02530 A27 1.79139 0.00000 0.00009 0.00003 0.00012 1.79150 A28 1.89475 -0.00001 -0.00024 -0.00010 -0.00034 1.89441 A29 1.92753 0.00001 0.00016 0.00007 0.00023 1.92776 A30 1.95497 0.00000 -0.00001 0.00000 -0.00001 1.95496 A31 1.95574 0.00000 -0.00003 -0.00001 -0.00004 1.95570 A32 1.93385 0.00000 0.00003 0.00001 0.00004 1.93389 A33 1.78982 0.00000 -0.00005 -0.00005 -0.00010 1.78972 A34 1.92212 -0.00001 -0.00033 -0.00014 -0.00047 1.92165 A35 1.89949 0.00001 0.00041 0.00019 0.00060 1.90009 A36 1.95732 0.00000 0.00006 -0.00001 0.00005 1.95737 A37 1.95889 0.00000 -0.00007 0.00001 -0.00007 1.95882 A38 1.93069 0.00000 -0.00001 0.00000 -0.00001 1.93068 D1 0.01297 0.00006 0.00089 -0.00032 0.00057 0.01354 D2 3.13936 -0.00020 0.00040 -0.00013 0.00027 3.13962 D3 -3.12660 0.00009 0.00049 -0.00018 0.00030 -3.12629 D4 -0.00021 -0.00017 0.00000 0.00000 0.00000 -0.00021 D5 -3.13971 0.00015 -0.00034 0.00011 -0.00023 -3.13994 D6 1.41441 -0.00052 -0.00033 0.00002 -0.00031 1.41410 D7 -1.31014 0.00023 -0.00037 0.00002 -0.00034 -1.31049 D8 0.00015 0.00012 0.00000 0.00000 0.00000 0.00015 D9 -1.72891 -0.00055 0.00001 -0.00009 -0.00008 -1.72899 D10 1.82972 0.00020 -0.00003 -0.00009 -0.00011 1.82961 D11 1.70938 0.00078 0.00020 -0.00007 0.00012 1.70950 D12 0.00015 0.00012 0.00000 0.00000 0.00000 0.00015 D13 -1.83763 -0.00008 0.00030 -0.00008 0.00022 -1.83741 D14 -1.44512 0.00056 -0.00021 0.00008 -0.00014 -1.44525 D15 3.12884 -0.00009 -0.00041 0.00016 -0.00026 3.12858 D16 1.29106 -0.00030 -0.00011 0.00007 -0.00004 1.29101 D17 -0.00013 -0.00010 0.00000 0.00000 0.00000 -0.00013 D18 1.99324 0.00029 -0.00004 0.00003 -0.00001 1.99323 D19 -2.05805 -0.00012 0.00017 -0.00006 0.00012 -2.05793 D20 -2.01250 -0.00042 0.00014 -0.00010 0.00004 -2.01246 D21 -0.01913 -0.00002 0.00011 -0.00008 0.00003 -0.01910 D22 2.21277 -0.00043 0.00032 -0.00016 0.00016 2.21292 D23 2.02217 0.00002 -0.00017 0.00001 -0.00016 2.02201 D24 -2.26765 0.00042 -0.00021 0.00003 -0.00018 -2.26782 D25 -0.03575 0.00000 0.00001 -0.00006 -0.00005 -0.03580 D26 2.56454 0.00124 -0.00026 0.00010 -0.00016 2.56437 D27 -0.60979 0.00125 -0.00015 0.00001 -0.00014 -0.60993 D28 -0.98716 0.00015 -0.00026 0.00013 -0.00012 -0.98729 D29 2.12169 0.00016 -0.00015 0.00005 -0.00010 2.12159 D30 1.11379 -0.00141 -0.00005 0.00005 0.00000 1.11379 D31 -2.06054 -0.00141 0.00005 -0.00003 0.00002 -2.06051 D32 2.86179 -0.00107 0.00116 0.00013 0.00131 2.86311 D33 -0.26596 -0.00107 0.00109 0.00015 0.00124 -0.26471 D34 -1.96302 0.00120 0.00108 0.00014 0.00121 -1.96180 D35 1.19242 0.00119 0.00102 0.00014 0.00114 1.19356 D36 0.14071 -0.00013 0.00117 0.00014 0.00131 0.14202 D37 -2.98704 -0.00014 0.00111 0.00013 0.00124 -2.98580 D38 3.13391 0.00000 -0.00038 0.00009 -0.00030 3.13361 D39 -0.03774 0.00000 -0.00028 0.00001 -0.00027 -0.03800 D40 -3.08993 0.00000 -0.00031 -0.00009 -0.00041 -3.09033 D41 0.06458 0.00000 -0.00037 -0.00011 -0.00047 0.06411 D42 2.89890 0.00000 -0.00317 -0.00139 -0.00457 2.89434 D43 -1.31230 -0.00001 -0.00324 -0.00142 -0.00466 -1.31696 D44 0.81113 -0.00001 -0.00326 -0.00143 -0.00469 0.80644 D45 -2.99826 -0.00001 -0.00580 -0.00239 -0.00819 -3.00645 D46 -0.91204 -0.00001 -0.00591 -0.00249 -0.00840 -0.92044 D47 1.20715 -0.00001 -0.00587 -0.00245 -0.00833 1.19882 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.013020 0.001800 NO RMS Displacement 0.002909 0.001200 NO Predicted change in Energy=-9.513940D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597785 1.784541 -0.866995 2 1 0 1.276868 1.994606 -1.665224 3 6 0 -0.712993 2.014375 -0.694823 4 1 0 -1.465679 2.464510 -1.306936 5 6 0 -1.065622 1.431172 0.733746 6 1 0 -1.104719 2.121217 1.561102 7 6 0 1.083447 1.054944 0.450983 8 1 0 1.573587 1.666405 1.194405 9 6 0 -1.806022 0.166614 0.829492 10 6 0 1.359920 -0.385047 0.462496 11 8 0 -1.721574 -0.697559 1.671611 12 8 0 1.976309 -1.008056 1.297674 13 8 0 -2.710144 0.082557 -0.209764 14 8 0 0.828822 -1.001025 -0.652776 15 6 0 -3.521916 -1.121188 -0.267801 16 1 0 -4.307065 -0.846713 -0.979881 17 1 0 -2.900857 -1.942114 -0.638509 18 1 0 -3.928265 -1.356944 0.721829 19 6 0 0.982932 -2.445119 -0.718488 20 1 0 0.625360 -2.676673 -1.726487 21 1 0 2.034434 -2.718080 -0.580573 22 1 0 0.360420 -2.903468 0.057579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068855 0.000000 3 C 1.341867 2.213960 0.000000 4 H 2.216707 2.805485 1.069504 0.000000 5 C 2.335416 3.399968 1.582809 2.322115 0.000000 6 H 2.984548 4.012128 2.292175 2.910977 1.078058 7 C 1.582797 2.323513 2.336788 3.402235 2.200000 8 H 2.283751 2.893655 2.986422 4.016319 2.689418 9 C 3.357684 4.366849 2.632958 3.156023 1.468490 10 C 2.656221 3.193249 3.375438 4.385758 3.042282 11 O 4.240845 5.231909 3.737891 4.351540 2.416890 12 O 3.792719 4.275975 4.509709 5.539854 3.939694 13 O 3.777711 4.655165 2.820605 2.902788 2.326677 14 O 2.803327 3.193681 3.386974 4.207445 3.380376 15 C 5.076833 5.889762 4.231330 4.262059 3.681171 16 H 5.567207 6.302626 4.602655 4.375458 4.316506 17 H 5.116704 5.831406 4.521473 4.682399 4.078018 18 H 5.733970 6.635082 4.869359 4.978325 3.996054 19 C 4.249754 4.549051 4.771143 5.517828 4.618570 20 H 4.543337 4.716891 4.986125 5.565988 5.078046 21 H 4.734933 4.894873 5.473348 6.295842 5.343601 22 H 4.784204 5.272481 5.089548 5.831957 4.613014 6 7 8 9 10 6 H 0.000000 7 C 2.675326 0.000000 8 H 2.741285 1.080185 0.000000 9 C 2.201716 3.046543 3.715413 0.000000 10 C 3.682763 1.466337 2.188562 3.234532 0.000000 11 O 2.887598 3.525526 4.083398 1.209583 3.324940 12 O 4.399372 2.402094 2.706583 3.988116 1.210619 13 O 3.141575 3.971581 4.778140 1.380056 4.151627 14 O 4.288150 2.347365 3.328954 3.240817 1.380335 15 C 4.438572 5.144081 5.989398 2.409726 4.990747 16 H 5.051755 5.892477 6.754654 3.248981 5.865859 17 H 4.957324 5.103334 6.033377 2.792924 4.668071 18 H 4.557894 5.568465 6.295581 2.614716 5.383004 19 C 5.514186 3.691640 4.573037 4.122579 2.404316 20 H 6.068044 4.344673 5.319123 4.530886 3.253117 21 H 6.153036 4.025443 4.752540 5.005881 2.643104 22 H 5.445611 4.043087 4.862909 3.835978 2.739598 11 12 13 14 15 11 O 0.000000 12 O 3.729688 0.000000 13 O 2.263939 5.042286 0.000000 14 O 3.464012 2.262969 3.727558 0.000000 15 C 2.679928 5.717866 1.453047 4.369390 0.000000 16 H 3.706402 6.685362 2.001694 5.148606 1.094921 17 H 2.876852 5.329917 2.078337 3.846603 1.094102 18 H 2.491256 5.942837 2.103294 4.964483 1.095475 19 C 4.010099 2.667743 4.504082 1.453780 4.716946 20 H 4.579526 3.708759 4.586871 2.000512 4.663389 21 H 4.823114 2.540742 5.521964 2.099284 5.789726 22 H 3.435961 2.782358 4.291408 2.084057 4.284266 16 17 18 19 20 16 H 0.000000 17 H 1.814899 0.000000 18 H 1.816491 1.802363 0.000000 19 C 5.532386 3.917043 5.232446 0.000000 20 H 5.313660 3.762642 5.335863 1.094320 0.000000 21 H 6.623901 4.996256 6.253217 1.095073 1.816680 22 H 5.204996 3.470543 4.607145 1.095393 1.817834 21 22 21 H 0.000000 22 H 1.801091 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806770 2.045186 0.929128 2 1 0 -1.459372 2.365349 1.712747 3 6 0 0.522691 2.111417 0.759560 4 1 0 1.320957 2.493108 1.360328 5 6 0 0.809449 1.434828 -0.642325 6 1 0 0.933381 2.082304 -1.495335 7 6 0 -1.370183 1.326847 -0.363854 8 1 0 -1.781404 1.962252 -1.134541 9 6 0 1.395127 0.088794 -0.682771 10 6 0 -1.815332 -0.069665 -0.322158 11 8 0 1.212235 -0.791796 -1.491599 12 8 0 -2.497856 -0.647782 -1.137964 13 8 0 2.278730 -0.060641 0.366739 14 8 0 -1.365472 -0.699759 0.820616 15 6 0 2.941868 -1.348726 0.478226 16 1 0 3.751146 -1.141229 1.185945 17 1 0 2.226401 -2.075202 0.874963 18 1 0 3.321383 -1.669654 -0.498011 19 6 0 -1.689919 -2.111776 0.940693 20 1 0 -1.366366 -2.344142 1.959936 21 1 0 -2.765799 -2.263668 0.804325 22 1 0 -1.123007 -2.670723 0.188315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1905042 0.7703964 0.6131964 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4905967065 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000041 0.000175 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131693239198 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 -0.000202989 -0.021743646 0.045639710 2 1 0.000004561 -0.000024113 -0.000003489 3 6 0.004051380 -0.021164647 0.044410060 4 1 0.000008569 0.000017738 -0.000001527 5 6 0.078818481 0.007063637 -0.055791401 6 1 -0.000011301 -0.000001291 0.000020456 7 6 -0.082655974 0.035887523 -0.034298547 8 1 0.000017915 -0.000001096 0.000017826 9 6 -0.000044479 -0.000011952 -0.000002736 10 6 -0.000043910 -0.000005430 -0.000057251 11 8 0.000015504 -0.000003107 0.000009710 12 8 0.000029361 -0.000016001 0.000031161 13 8 0.000019076 0.000007888 -0.000001501 14 8 0.000027243 0.000009412 0.000023841 15 6 -0.000018238 -0.000006270 -0.000000572 16 1 -0.000003435 -0.000003114 0.000002644 17 1 0.000001294 -0.000001097 -0.000003906 18 1 -0.000002681 -0.000006095 0.000000817 19 6 -0.000020798 -0.000007263 0.000018808 20 1 -0.000002214 0.000001976 -0.000004947 21 1 0.000005070 0.000003232 -0.000006818 22 1 0.000007564 0.000003714 -0.000002336 ------------------------------------------------------------------- Cartesian Forces: Max 0.082655974 RMS 0.018935168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064887345 RMS 0.009791167 Search for a local minimum. Step number 20 out of a maximum of 117 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 10 11 12 13 14 15 16 17 18 19 20 DE= -2.58D-07 DEPred=-9.51D-08 R= 2.71D+00 Trust test= 2.71D+00 RLast= 1.68D-02 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00045 0.00090 0.00239 0.00710 0.00977 Eigenvalues --- 0.01220 0.01797 0.01996 0.02436 0.02561 Eigenvalues --- 0.02701 0.03601 0.03778 0.04004 0.06642 Eigenvalues --- 0.07838 0.09285 0.10140 0.10265 0.10360 Eigenvalues --- 0.10890 0.10917 0.15298 0.15460 0.15965 Eigenvalues --- 0.15990 0.16009 0.16055 0.16375 0.16562 Eigenvalues --- 0.24267 0.24657 0.25025 0.25453 0.26444 Eigenvalues --- 0.26647 0.32193 0.32356 0.33167 0.33873 Eigenvalues --- 0.34225 0.34265 0.34289 0.34308 0.34389 Eigenvalues --- 0.35397 0.37873 0.37963 0.41792 0.43688 Eigenvalues --- 0.52196 0.59948 1.01343 1.064491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000011000.00003 Eigenvalue 55 is 1.00D+03 Eigenvector: R5 R3 A13 A3 A4 1 0.64652 -0.46224 0.27470 0.27210 0.23728 A6 A2 A1 D9 D30 1 0.23715 -0.12425 -0.12423 -0.10695 0.10527 Eigenvalue 56 is 1.00D+03 Eigenvector: A3 R5 R7 A5 A6 1 0.52336 -0.35005 -0.34025 0.24978 0.21722 A4 R3 A2 A1 D33 1 0.21661 0.20355 -0.19418 -0.19413 0.17470 Eigenvalue 57 is 1.00D+03 Eigenvector: R2 A8 R7 A5 A17 1 0.48194 -0.45029 -0.34551 0.27066 -0.20424 D33 A13 A4 A6 R3 1 -0.19674 0.19217 0.16987 0.16917 0.16449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.57434755D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.97253 -6.01407 2.13997 1.33546 -0.43388 Iteration 1 RMS(Cart)= 0.00572275 RMS(Int)= 0.00003374 Iteration 2 RMS(Cart)= 0.00003452 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000340 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01984 0.00000 -0.00002 0.00001 -0.00001 2.01983 R2 2.53576 -0.01990 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.05300 0.00000 0.00000 0.00000 2.99105 R4 2.02107 0.00000 0.00002 -0.00001 0.00001 2.02108 R5 2.99108 -0.05273 0.00000 0.00000 0.00000 2.99108 R6 2.03723 0.00002 -0.00005 0.00004 -0.00001 2.03723 R7 4.15740 -0.06489 0.00000 0.00000 0.00000 4.15740 R8 2.77504 0.00004 0.00001 0.00012 0.00013 2.77517 R9 2.04125 0.00002 -0.00001 0.00003 0.00002 2.04128 R10 2.77097 0.00001 -0.00004 0.00009 0.00005 2.77102 R11 2.28578 0.00001 -0.00005 0.00002 -0.00002 2.28576 R12 2.60793 0.00001 0.00012 -0.00007 0.00005 2.60798 R13 2.28774 0.00004 -0.00005 0.00003 -0.00003 2.28771 R14 2.60845 -0.00003 0.00018 -0.00009 0.00009 2.60854 R15 2.74586 0.00003 0.00002 -0.00002 0.00000 2.74586 R16 2.74725 0.00000 0.00005 -0.00005 0.00000 2.74724 R17 2.06910 0.00000 0.00000 -0.00001 -0.00001 2.06909 R18 2.06755 0.00000 0.00000 0.00000 -0.00001 2.06755 R19 2.07015 0.00000 0.00007 0.00000 0.00007 2.07021 R20 2.06797 0.00000 -0.00001 0.00001 0.00000 2.06797 R21 2.06939 0.00000 -0.00010 -0.00002 -0.00012 2.06927 R22 2.06999 -0.00001 0.00004 0.00001 0.00004 2.07004 A1 2.32235 0.00126 0.00021 -0.00008 0.00015 2.32250 A2 2.11473 0.00123 -0.00021 0.00005 -0.00015 2.11458 A3 1.84610 -0.00249 0.00000 0.00000 0.00000 1.84610 A4 2.32694 0.00158 -0.00008 0.00004 -0.00006 2.32688 A5 1.84452 -0.00318 0.00000 0.00000 0.00000 1.84452 A6 2.11163 0.00160 0.00008 0.00000 0.00006 2.11169 A7 2.05432 -0.00025 0.00020 -0.00008 0.00012 2.05444 A8 1.29676 0.00299 0.00000 0.00000 0.00000 1.29676 A9 2.08113 -0.00081 -0.00020 0.00011 -0.00010 2.08103 A10 1.81680 -0.00075 0.00003 0.00008 0.00011 1.81691 A11 2.07473 0.00067 -0.00004 -0.00004 -0.00007 2.07465 A12 1.93225 -0.00122 0.00009 -0.00006 0.00002 1.93228 A13 1.29580 0.00268 0.00000 0.00000 0.00000 1.29580 A14 2.03911 -0.00014 0.00014 -0.00003 0.00011 2.03922 A15 2.11421 -0.00081 -0.00008 0.00000 -0.00010 2.11412 A16 1.83174 -0.00054 0.00051 -0.00017 0.00034 1.83208 A17 1.92956 -0.00128 -0.00029 0.00015 -0.00014 1.92942 A18 2.05437 0.00061 -0.00013 0.00004 -0.00009 2.05428 A19 2.24646 -0.00002 0.00022 -0.00011 0.00011 2.24657 A20 1.91098 0.00001 -0.00023 0.00008 -0.00014 1.91084 A21 2.12528 0.00001 0.00000 0.00003 0.00003 2.12531 A22 2.22281 -0.00001 0.00019 -0.00007 0.00012 2.22293 A23 1.93836 0.00001 -0.00007 0.00006 -0.00001 1.93835 A24 2.12193 0.00000 -0.00012 0.00001 -0.00010 2.12183 A25 2.03369 0.00002 0.00017 -0.00001 0.00016 2.03386 A26 2.02530 0.00001 -0.00022 -0.00001 -0.00023 2.02507 A27 1.79150 0.00001 0.00020 0.00002 0.00022 1.79172 A28 1.89441 0.00000 -0.00049 -0.00008 -0.00057 1.89384 A29 1.92776 0.00001 0.00039 0.00002 0.00041 1.92817 A30 1.95496 0.00000 -0.00004 0.00002 -0.00002 1.95494 A31 1.95570 -0.00001 -0.00011 0.00001 -0.00010 1.95560 A32 1.93389 0.00000 0.00004 0.00001 0.00006 1.93395 A33 1.78972 0.00000 -0.00019 -0.00002 -0.00021 1.78952 A34 1.92165 -0.00001 -0.00069 -0.00011 -0.00080 1.92085 A35 1.90009 0.00000 0.00086 0.00006 0.00092 1.90101 A36 1.95737 0.00000 0.00000 0.00004 0.00004 1.95741 A37 1.95882 0.00000 -0.00003 0.00002 -0.00002 1.95881 A38 1.93068 0.00000 0.00005 0.00001 0.00006 1.93073 D1 0.01354 0.00005 -0.00049 -0.00002 -0.00051 0.01304 D2 3.13962 -0.00020 -0.00034 0.00001 -0.00033 3.13929 D3 -3.12629 0.00009 -0.00015 -0.00003 -0.00018 -3.12647 D4 -0.00021 -0.00017 0.00000 0.00000 0.00000 -0.00021 D5 -3.13994 0.00015 0.00029 -0.00001 0.00028 -3.13966 D6 1.41410 -0.00052 -0.00026 0.00018 -0.00008 1.41402 D7 -1.31049 0.00023 -0.00003 0.00016 0.00013 -1.31036 D8 0.00015 0.00012 0.00000 0.00000 0.00000 0.00015 D9 -1.72899 -0.00055 -0.00055 0.00018 -0.00037 -1.72935 D10 1.82961 0.00021 -0.00032 0.00017 -0.00015 1.82946 D11 1.70950 0.00077 0.00000 0.00010 0.00011 1.70961 D12 0.00015 0.00012 0.00000 0.00000 0.00000 0.00015 D13 -1.83741 -0.00009 -0.00013 0.00009 -0.00004 -1.83745 D14 -1.44525 0.00056 0.00012 0.00014 0.00025 -1.44500 D15 3.12858 -0.00009 0.00012 0.00003 0.00015 3.12873 D16 1.29101 -0.00030 0.00000 0.00011 0.00011 1.29112 D17 -0.00013 -0.00010 0.00000 0.00000 0.00000 -0.00013 D18 1.99323 0.00029 0.00005 0.00000 0.00005 1.99328 D19 -2.05793 -0.00012 0.00006 0.00003 0.00009 -2.05785 D20 -2.01246 -0.00042 -0.00020 0.00010 -0.00010 -2.01256 D21 -0.01910 -0.00002 -0.00015 0.00010 -0.00005 -0.01915 D22 2.21292 -0.00044 -0.00015 0.00013 -0.00002 2.21291 D23 2.02201 0.00003 -0.00023 0.00012 -0.00011 2.02190 D24 -2.26782 0.00042 -0.00018 0.00012 -0.00006 -2.26788 D25 -0.03580 0.00001 -0.00018 0.00016 -0.00002 -0.03582 D26 2.56437 0.00125 -0.00219 0.00022 -0.00198 2.56240 D27 -0.60993 0.00125 -0.00236 0.00024 -0.00212 -0.61205 D28 -0.98729 0.00015 -0.00226 0.00017 -0.00208 -0.98937 D29 2.12159 0.00016 -0.00243 0.00021 -0.00222 2.11937 D30 1.11379 -0.00141 -0.00217 0.00021 -0.00196 1.11183 D31 -2.06051 -0.00141 -0.00234 0.00024 -0.00210 -2.06261 D32 2.86311 -0.00107 0.00014 -0.00051 -0.00037 2.86274 D33 -0.26471 -0.00108 0.00000 -0.00061 -0.00062 -0.26533 D34 -1.96180 0.00120 -0.00004 -0.00043 -0.00048 -1.96228 D35 1.19356 0.00119 -0.00019 -0.00055 -0.00073 1.19284 D36 0.14202 -0.00014 0.00031 -0.00051 -0.00020 0.14182 D37 -2.98580 -0.00014 0.00017 -0.00061 -0.00045 -2.98625 D38 3.13361 0.00000 -0.00011 -0.00002 -0.00014 3.13348 D39 -0.03800 0.00000 -0.00027 0.00001 -0.00026 -0.03827 D40 -3.09033 0.00001 -0.00004 0.00003 -0.00002 -3.09035 D41 0.06411 0.00000 -0.00018 -0.00007 -0.00025 0.06386 D42 2.89434 0.00000 -0.00685 -0.00092 -0.00777 2.88656 D43 -1.31696 -0.00001 -0.00701 -0.00093 -0.00794 -1.32490 D44 0.80644 -0.00001 -0.00702 -0.00096 -0.00798 0.79846 D45 -3.00645 0.00000 -0.01219 -0.00142 -0.01362 -3.02007 D46 -0.92044 -0.00001 -0.01262 -0.00144 -0.01406 -0.93450 D47 1.19882 -0.00001 -0.01244 -0.00146 -0.01390 1.18492 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.023789 0.001800 NO RMS Displacement 0.005722 0.001200 NO Predicted change in Energy=-2.585986D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598701 1.784417 -0.866538 2 1 0 1.278466 1.994243 -1.664242 3 6 0 -0.712283 2.013936 -0.695514 4 1 0 -1.464500 2.463918 -1.308324 5 6 0 -1.065974 1.430855 0.732843 6 1 0 -1.106080 2.120933 1.560121 7 6 0 1.083432 1.055144 0.451963 8 1 0 1.573113 1.666690 1.195636 9 6 0 -1.806209 0.166081 0.828012 10 6 0 1.360061 -0.384839 0.463839 11 8 0 -1.721083 -0.698936 1.669178 12 8 0 1.976153 -1.007751 1.299288 13 8 0 -2.711259 0.083170 -0.210565 14 8 0 0.829176 -1.001124 -0.651423 15 6 0 -3.523063 -1.120509 -0.269523 16 1 0 -4.313534 -0.842505 -0.974301 17 1 0 -2.904016 -1.938679 -0.649563 18 1 0 -3.922204 -1.362484 0.721577 19 6 0 0.983619 -2.445208 -0.716527 20 1 0 0.612771 -2.678702 -1.719270 21 1 0 2.037308 -2.716159 -0.592542 22 1 0 0.372433 -2.903536 0.068536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068850 0.000000 3 C 1.341867 2.214024 0.000000 4 H 2.216686 2.805554 1.069510 0.000000 5 C 2.335416 3.399974 1.582809 2.322156 0.000000 6 H 2.984659 4.012309 2.292251 2.911028 1.078056 7 C 1.582797 2.323418 2.336788 3.402237 2.200000 8 H 2.283834 2.893615 2.986647 4.016526 2.689716 9 C 3.357693 4.366776 2.632940 3.156066 1.468557 10 C 2.656170 3.193026 3.375326 4.385672 3.042163 11 O 4.240081 5.230889 3.737528 4.351437 2.417002 12 O 3.792674 4.275658 4.509713 5.539876 3.939822 13 O 3.778938 4.656531 2.821159 2.903006 2.326636 14 O 2.803325 3.193727 3.386536 4.207017 3.379691 15 C 5.077791 5.890807 4.231630 4.262031 3.681234 16 H 5.571569 6.308219 4.604995 4.377328 4.316150 17 H 5.116400 5.830147 4.519842 4.678572 4.079609 18 H 5.732684 6.633756 4.869491 4.980177 3.995112 19 C 4.249752 4.549047 4.770795 5.517521 4.617940 20 H 4.543873 4.720445 4.982439 5.561518 5.071440 21 H 4.732847 4.890017 5.472170 6.293505 5.346469 22 H 4.785652 5.273676 5.093320 5.837777 4.614897 6 7 8 9 10 6 H 0.000000 7 C 2.675422 0.000000 8 H 2.741762 1.080196 0.000000 9 C 2.201729 3.046617 3.715749 0.000000 10 C 3.682740 1.466361 2.188536 3.234408 0.000000 11 O 2.888214 3.524729 4.083155 1.209570 3.323394 12 O 4.399643 2.402176 2.706626 3.988264 1.210605 13 O 3.140765 3.972828 4.779202 1.380084 4.153251 14 O 4.287585 2.347413 3.329009 3.239808 1.380382 15 C 4.438057 5.145271 5.990507 2.409872 4.992387 16 H 5.049061 5.895977 6.757018 3.248424 5.870892 17 H 4.959408 5.106475 6.037229 2.796145 4.672947 18 H 4.557182 5.565430 6.292784 2.612522 5.378153 19 C 5.513584 3.691585 4.572918 4.121598 2.404182 20 H 6.061794 4.344811 5.319903 4.520277 3.253646 21 H 6.157297 4.027853 4.756304 5.009781 2.647576 22 H 5.445743 4.040258 4.857876 3.840031 2.734138 11 12 13 14 15 11 O 0.000000 12 O 3.728504 0.000000 13 O 2.263972 5.043966 0.000000 14 O 3.461262 2.262935 3.728905 0.000000 15 C 2.680190 5.719726 1.453047 4.370594 0.000000 16 H 3.705320 6.690043 2.001862 5.155277 1.094917 17 H 2.883202 5.336732 2.077919 3.849122 1.094099 18 H 2.486599 5.937188 2.103614 4.958964 1.095510 19 C 4.007053 2.667380 4.505643 1.453778 4.718562 20 H 4.565953 3.709795 4.577478 2.000349 4.651329 21 H 4.828051 2.549788 5.525490 2.098665 5.793804 22 H 3.435860 2.771402 4.302031 2.084737 4.297484 16 17 18 19 20 16 H 0.000000 17 H 1.814881 0.000000 18 H 1.816458 1.802423 0.000000 19 C 5.540301 3.921067 5.225661 0.000000 20 H 5.309904 3.749627 5.315652 1.094322 0.000000 21 H 6.632459 5.002441 6.251010 1.095010 1.816651 22 H 5.224332 3.490235 4.609253 1.095416 1.817845 21 22 21 H 0.000000 22 H 1.801095 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807095 2.045454 0.928623 2 1 0 -1.459708 2.365645 1.712214 3 6 0 0.522360 2.111520 0.758939 4 1 0 1.320650 2.493487 1.359509 5 6 0 0.808963 1.434444 -0.642742 6 1 0 0.933005 2.081528 -1.496030 7 6 0 -1.370658 1.326734 -0.364082 8 1 0 -1.782228 1.961806 -1.134873 9 6 0 1.394606 0.088305 -0.682644 10 6 0 -1.815719 -0.069814 -0.321799 11 8 0 1.210302 -0.793337 -1.489984 12 8 0 -2.498621 -0.648290 -1.137014 13 8 0 2.280277 -0.059602 0.365375 14 8 0 -1.364941 -0.699689 0.820791 15 6 0 2.943742 -1.347451 0.477645 16 1 0 3.759381 -1.136986 1.177130 17 1 0 2.231050 -2.071011 0.884565 18 1 0 3.314494 -1.674075 -0.500108 19 6 0 -1.689399 -2.111681 0.941101 20 1 0 -1.351884 -2.347316 1.955054 21 1 0 -2.767361 -2.260974 0.819628 22 1 0 -1.134331 -2.669833 0.179324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1909396 0.7702916 0.6130374 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4897391241 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000191 -0.000254 -0.000081 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131693590094 A.U. after 12 cycles NFock= 11 Conv=0.29D-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 -0.000231892 -0.021757900 0.045649468 2 1 -0.000001505 -0.000008054 -0.000007391 3 6 0.004025755 -0.021142399 0.044416164 4 1 0.000004642 0.000010460 0.000001355 5 6 0.078853535 0.007046461 -0.055717518 6 1 -0.000006420 0.000001750 0.000014327 7 6 -0.082623739 0.035835267 -0.034363777 8 1 0.000002307 0.000002047 0.000011138 9 6 -0.000045812 0.000008447 -0.000030467 10 6 -0.000059205 -0.000000949 -0.000084441 11 8 0.000016141 0.000002327 0.000016961 12 8 0.000031835 -0.000010204 0.000037989 13 8 0.000029447 0.000011745 0.000015627 14 8 0.000027010 0.000020538 0.000044869 15 6 -0.000016223 -0.000007541 -0.000000946 16 1 -0.000001487 -0.000001826 0.000001788 17 1 0.000001092 -0.000001327 -0.000002164 18 1 -0.000001424 -0.000004278 0.000000559 19 6 -0.000009848 -0.000003924 0.000004042 20 1 -0.000001150 -0.000000315 -0.000005649 21 1 0.000004563 -0.000001703 -0.000001515 22 1 0.000002379 0.000001378 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.082623739 RMS 0.018932516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064893083 RMS 0.009791834 Search for a local minimum. Step number 21 out of a maximum of 117 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 10 11 12 13 14 15 16 17 18 19 20 21 DE= -3.51D-07 DEPred=-2.59D-08 R= 1.36D+01 Trust test= 1.36D+01 RLast= 2.82D-02 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00038 0.00083 0.00192 0.00706 0.00980 Eigenvalues --- 0.01221 0.01752 0.01997 0.02183 0.02542 Eigenvalues --- 0.02663 0.03529 0.03670 0.04017 0.06776 Eigenvalues --- 0.07495 0.09216 0.10263 0.10265 0.10400 Eigenvalues --- 0.10865 0.10917 0.15138 0.15481 0.15962 Eigenvalues --- 0.15992 0.16008 0.16055 0.16373 0.16501 Eigenvalues --- 0.24289 0.24673 0.25041 0.25656 0.26379 Eigenvalues --- 0.27351 0.32200 0.32308 0.33174 0.33682 Eigenvalues --- 0.34223 0.34250 0.34289 0.34304 0.34381 Eigenvalues --- 0.34801 0.37865 0.37968 0.41411 0.43566 Eigenvalues --- 0.52558 0.60134 1.01410 1.06141 999.99999 Eigenvalues --- 999.999991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00001 Eigenvalue 55 is 1.00D+03 Eigenvector: A5 R7 R2 A6 A4 1 0.50474 0.37731 -0.33187 -0.28869 -0.28761 R5 A13 A2 A1 D30 1 -0.27064 -0.23750 0.16494 0.16494 0.14651 Eigenvalue 56 is 1.00D+03 Eigenvector: D4 D8 D12 D17 D11 1 0.45194 -0.32526 -0.32475 0.27560 -0.20800 D9 D10 D13 D2 D3 1 -0.20618 -0.20380 -0.20380 0.15800 0.15536 Eigenvalue 57 is 1.00D+03 Eigenvector: A3 A13 R2 R5 R3 1 0.53291 0.36258 -0.33244 -0.31353 0.29450 A5 A17 D34 A1 A2 1 -0.23430 -0.16007 0.15795 0.15416 0.15414 Eigenvalue 58 is 1.00D+03 Eigenvector: R7 A13 R3 D31 A1 1 0.55939 0.43555 -0.24055 0.23847 -0.23394 A2 R2 D30 D27 R5 1 -0.23379 0.20362 0.17603 -0.15218 0.12017 Eigenvalue 59 is 1.00D+03 Eigenvector: A2 A1 R7 R5 R2 1 0.53700 0.53688 0.32959 0.26832 0.21765 D26 A8 A5 R3 A17 1 0.15222 -0.12712 -0.12408 -0.12331 0.11765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.97102954D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.71769 -1.36387 0.37560 0.74966 -0.47908 Iteration 1 RMS(Cart)= 0.00244473 RMS(Int)= 0.00000919 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000712 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000712 Iteration 1 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01983 0.00000 0.00001 0.00000 0.00001 2.01984 R2 2.53576 -0.01991 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.05300 0.00000 0.00000 0.00000 2.99105 R4 2.02108 0.00000 0.00001 -0.00001 0.00000 2.02109 R5 2.99108 -0.05274 0.00000 0.00000 0.00000 2.99108 R6 2.03723 0.00001 0.00003 0.00000 0.00003 2.03726 R7 4.15740 -0.06489 0.00000 0.00000 0.00000 4.15740 R8 2.77517 0.00000 0.00007 -0.00007 0.00000 2.77517 R9 2.04128 0.00001 0.00004 -0.00001 0.00003 2.04130 R10 2.77102 -0.00001 0.00003 -0.00006 -0.00003 2.77099 R11 2.28576 0.00001 0.00000 0.00001 0.00001 2.28576 R12 2.60798 -0.00002 -0.00003 -0.00002 -0.00006 2.60792 R13 2.28771 0.00005 0.00004 0.00001 0.00005 2.28776 R14 2.60854 -0.00005 -0.00006 -0.00004 -0.00010 2.60845 R15 2.74586 0.00002 0.00000 0.00006 0.00006 2.74592 R16 2.74724 0.00000 -0.00002 0.00004 0.00003 2.74727 R17 2.06909 0.00000 -0.00001 0.00000 -0.00001 2.06909 R18 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755 R19 2.07021 0.00000 0.00002 0.00001 0.00003 2.07024 R20 2.06797 0.00001 0.00002 0.00000 0.00002 2.06799 R21 2.06927 0.00000 -0.00003 0.00000 -0.00003 2.06924 R22 2.07004 0.00000 0.00000 0.00001 0.00002 2.07005 A1 2.32250 0.00124 0.00005 -0.00007 0.00000 2.32250 A2 2.11458 0.00125 -0.00005 0.00001 -0.00001 2.11458 A3 1.84610 -0.00249 0.00000 0.00000 0.00000 1.84610 A4 2.32688 0.00158 -0.00005 0.00000 -0.00004 2.32684 A5 1.84452 -0.00318 0.00000 0.00000 0.00000 1.84452 A6 2.11169 0.00159 0.00005 -0.00002 0.00004 2.11173 A7 2.05444 -0.00025 0.00008 -0.00004 0.00004 2.05448 A8 1.29676 0.00299 0.00000 0.00000 0.00000 1.29676 A9 2.08103 -0.00081 0.00006 0.00003 0.00011 2.08114 A10 1.81691 -0.00075 0.00001 0.00001 0.00002 1.81693 A11 2.07465 0.00067 -0.00015 -0.00003 -0.00019 2.07446 A12 1.93228 -0.00122 0.00007 0.00007 0.00014 1.93241 A13 1.29580 0.00268 0.00000 0.00000 0.00000 1.29580 A14 2.03922 -0.00015 0.00005 -0.00001 0.00005 2.03927 A15 2.11412 -0.00081 0.00002 -0.00001 0.00002 2.11414 A16 1.83208 -0.00055 0.00010 -0.00008 0.00001 1.83209 A17 1.92942 -0.00127 -0.00001 0.00002 0.00002 1.92943 A18 2.05428 0.00061 -0.00010 0.00003 -0.00007 2.05421 A19 2.24657 -0.00003 -0.00008 -0.00005 -0.00013 2.24644 A20 1.91084 0.00002 0.00003 0.00000 0.00003 1.91087 A21 2.12531 0.00002 0.00006 0.00005 0.00010 2.12541 A22 2.22293 -0.00002 -0.00004 -0.00008 -0.00011 2.22282 A23 1.93835 0.00001 0.00007 0.00002 0.00009 1.93843 A24 2.12183 0.00001 -0.00003 0.00006 0.00003 2.12185 A25 2.03386 0.00001 0.00003 0.00007 0.00010 2.03396 A26 2.02507 0.00002 -0.00005 0.00005 0.00000 2.02507 A27 1.79172 0.00000 0.00008 0.00002 0.00010 1.79182 A28 1.89384 0.00000 -0.00022 -0.00003 -0.00025 1.89359 A29 1.92817 0.00001 0.00014 0.00005 0.00020 1.92837 A30 1.95494 0.00000 0.00000 -0.00002 -0.00001 1.95493 A31 1.95560 0.00000 -0.00003 -0.00002 -0.00004 1.95556 A32 1.93395 0.00000 0.00002 -0.00001 0.00001 1.93396 A33 1.78952 0.00000 -0.00009 0.00001 -0.00009 1.78943 A34 1.92085 0.00000 -0.00030 0.00000 -0.00030 1.92055 A35 1.90101 0.00000 0.00033 0.00004 0.00037 1.90138 A36 1.95741 0.00000 0.00001 -0.00001 0.00000 1.95741 A37 1.95881 0.00000 0.00002 -0.00002 0.00000 1.95881 A38 1.93073 0.00000 0.00003 -0.00001 0.00001 1.93075 D1 0.01304 0.00006 -0.00054 0.00000 -0.00054 0.01250 D2 3.13929 -0.00020 -0.00026 0.00003 -0.00024 3.13906 D3 -3.12647 0.00009 -0.00027 -0.00003 -0.00030 -3.12677 D4 -0.00021 -0.00017 0.00000 0.00000 0.00000 -0.00022 D5 -3.13966 0.00014 0.00022 -0.00002 0.00020 -3.13946 D6 1.41402 -0.00052 0.00013 0.00009 0.00020 1.41422 D7 -1.31036 0.00024 0.00021 0.00000 0.00022 -1.31014 D8 0.00015 0.00012 0.00000 0.00000 0.00000 0.00016 D9 -1.72935 -0.00054 -0.00010 0.00010 0.00000 -1.72935 D10 1.82946 0.00021 -0.00001 0.00003 0.00002 1.82948 D11 1.70961 0.00077 0.00000 0.00002 0.00001 1.70962 D12 0.00015 0.00012 0.00000 0.00000 0.00000 0.00016 D13 -1.83745 -0.00009 -0.00008 -0.00007 -0.00015 -1.83760 D14 -1.44500 0.00056 0.00023 0.00004 0.00027 -1.44473 D15 3.12873 -0.00009 0.00023 0.00002 0.00026 3.12899 D16 1.29112 -0.00030 0.00016 -0.00005 0.00011 1.29123 D17 -0.00013 -0.00010 0.00000 0.00000 0.00000 -0.00013 D18 1.99328 0.00029 0.00004 0.00001 0.00005 1.99333 D19 -2.05785 -0.00012 -0.00002 0.00000 -0.00002 -2.05787 D20 -2.01256 -0.00042 -0.00008 0.00004 -0.00004 -2.01260 D21 -0.01915 -0.00002 -0.00004 0.00005 0.00001 -0.01915 D22 2.21291 -0.00044 -0.00010 0.00003 -0.00006 2.21285 D23 2.02190 0.00003 0.00006 0.00004 0.00010 2.02199 D24 -2.26788 0.00042 0.00010 0.00004 0.00014 -2.26773 D25 -0.03582 0.00001 0.00003 0.00004 0.00007 -0.03574 D26 2.56240 0.00125 -0.00043 -0.00041 -0.00084 2.56156 D27 -0.61205 0.00125 -0.00053 -0.00043 -0.00097 -0.61302 D28 -0.98937 0.00016 -0.00045 -0.00047 -0.00094 -0.99031 D29 2.11937 0.00016 -0.00055 -0.00051 -0.00107 2.11830 D30 1.11183 -0.00141 -0.00049 -0.00047 -0.00094 1.11089 D31 -2.06261 -0.00141 -0.00059 -0.00051 -0.00107 -2.06369 D32 2.86274 -0.00107 -0.00059 0.00001 -0.00058 2.86216 D33 -0.26533 -0.00107 -0.00071 0.00011 -0.00057 -0.26590 D34 -1.96228 0.00120 -0.00059 0.00004 -0.00056 -1.96285 D35 1.19284 0.00120 -0.00070 0.00015 -0.00055 1.19228 D36 0.14182 -0.00014 -0.00054 -0.00005 -0.00059 0.14123 D37 -2.98625 -0.00013 -0.00065 0.00009 -0.00058 -2.98683 D38 3.13348 0.00000 0.00007 0.00000 0.00007 3.13355 D39 -0.03827 0.00000 -0.00002 -0.00003 -0.00005 -0.03832 D40 -3.09035 0.00000 0.00004 -0.00001 0.00003 -3.09032 D41 0.06386 0.00000 -0.00007 0.00012 0.00004 0.06390 D42 2.88656 0.00000 -0.00292 -0.00051 -0.00343 2.88314 D43 -1.32490 0.00000 -0.00297 -0.00053 -0.00350 -1.32840 D44 0.79846 0.00000 -0.00300 -0.00053 -0.00352 0.79493 D45 -3.02007 0.00000 -0.00497 -0.00046 -0.00543 -3.02550 D46 -0.93450 0.00000 -0.00516 -0.00046 -0.00562 -0.94012 D47 1.18492 0.00000 -0.00510 -0.00046 -0.00556 1.17936 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.009942 0.001800 NO RMS Displacement 0.002444 0.001200 NO Predicted change in Energy=-3.993553D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599207 1.784463 -0.866315 2 1 0 1.279277 1.994268 -1.663772 3 6 0 -0.711889 2.013782 -0.695883 4 1 0 -1.463815 2.463908 -1.308950 5 6 0 -1.066153 1.430571 0.732279 6 1 0 -1.106761 2.120576 1.559615 7 6 0 1.083437 1.055189 0.452369 8 1 0 1.572697 1.666733 1.196339 9 6 0 -1.806404 0.165789 0.827191 10 6 0 1.360297 -0.384734 0.464320 11 8 0 -1.720890 -0.699500 1.668043 12 8 0 1.976606 -1.007385 1.299841 13 8 0 -2.711949 0.083394 -0.210954 14 8 0 0.829475 -1.001264 -0.650774 15 6 0 -3.523972 -1.120162 -0.270139 16 1 0 -4.316792 -0.840564 -0.971634 17 1 0 -2.905993 -1.937233 -0.654265 18 1 0 -3.919884 -1.364747 0.721633 19 6 0 0.984175 -2.445344 -0.715669 20 1 0 0.607937 -2.679637 -1.716228 21 1 0 2.038727 -2.715426 -0.597403 22 1 0 0.377694 -2.903722 0.073018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068855 0.000000 3 C 1.341867 2.214031 0.000000 4 H 2.216670 2.805532 1.069512 0.000000 5 C 2.335416 3.399979 1.582809 2.322183 0.000000 6 H 2.984700 4.012399 2.292291 2.911019 1.078072 7 C 1.582797 2.323418 2.336788 3.402238 2.200000 8 H 2.283875 2.893719 2.986684 4.016512 2.689732 9 C 3.357831 4.366882 2.633020 3.156235 1.468555 10 C 2.656174 3.192959 3.375337 4.385755 3.042169 11 O 4.239799 5.230523 3.737396 4.351520 2.416928 12 O 3.792609 4.275417 4.509809 5.540051 3.940069 13 O 3.779799 4.657467 2.821665 2.903494 2.326633 14 O 2.803526 3.194010 3.386494 4.207112 3.379359 15 C 5.078669 5.891782 4.232101 4.262504 3.681299 16 H 5.573949 6.311206 4.606372 4.378675 4.316020 17 H 5.116875 5.830290 4.519551 4.677449 4.080395 18 H 5.732476 6.633582 4.869809 4.981379 3.994708 19 C 4.249961 4.549301 4.770832 5.517734 4.617697 20 H 4.544295 4.722164 4.981087 5.560043 5.068686 21 H 4.732181 4.888263 5.471836 6.292820 5.347675 22 H 4.786491 5.274428 5.095120 5.840585 4.615780 6 7 8 9 10 6 H 0.000000 7 C 2.675446 0.000000 8 H 2.741795 1.080210 0.000000 9 C 2.201621 3.046753 3.715835 0.000000 10 C 3.682746 1.466347 2.188489 3.234616 0.000000 11 O 2.888208 3.524351 4.082804 1.209574 3.322911 12 O 4.399861 2.402119 2.706430 3.988847 1.210631 13 O 3.140327 3.973580 4.779710 1.380053 4.154314 14 O 4.287274 2.347429 3.329027 3.239483 1.380332 15 C 4.437713 5.146105 5.991109 2.409947 4.993633 16 H 5.047759 5.897808 6.758161 3.248164 5.873592 17 H 4.960274 5.108305 6.039203 2.797590 4.675758 18 H 4.556682 5.564334 6.291555 2.611605 5.376517 19 C 5.513308 3.691599 4.572890 4.121379 2.404155 20 H 6.059157 4.344863 5.320220 4.516024 3.253831 21 H 6.159037 4.028913 4.757942 5.011576 2.649462 22 H 5.445838 4.039178 4.855816 3.841999 2.732019 11 12 13 14 15 11 O 0.000000 12 O 3.728517 0.000000 13 O 2.264012 5.045280 0.000000 14 O 3.460106 2.262929 3.729827 0.000000 15 C 2.680412 5.721356 1.453077 4.371673 0.000000 16 H 3.704929 6.692854 2.001963 5.158764 1.094913 17 H 2.886098 5.340685 2.077766 3.850944 1.094101 18 H 2.484716 5.935539 2.103791 4.957018 1.095526 19 C 4.005924 2.667382 4.506726 1.453792 4.719957 20 H 4.560446 3.710303 4.574039 2.000301 4.647130 21 H 4.830209 2.553585 5.527355 2.098449 5.796170 22 H 3.436096 2.767256 4.306901 2.085024 4.303701 16 17 18 19 20 16 H 0.000000 17 H 1.814872 0.000000 18 H 1.816441 1.802446 0.000000 19 C 5.544464 3.923691 5.223343 0.000000 20 H 5.309385 3.745215 5.307850 1.094333 0.000000 21 H 6.636850 5.005903 6.250538 1.094994 1.816647 22 H 5.233175 3.499377 4.610675 1.095425 1.817863 21 22 21 H 0.000000 22 H 1.801096 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807393 2.045648 0.928309 2 1 0 -1.460029 2.365912 1.711858 3 6 0 0.522071 2.111641 0.758674 4 1 0 1.320290 2.493989 1.359102 5 6 0 0.808734 1.434157 -0.642798 6 1 0 0.932850 2.080969 -1.496302 7 6 0 -1.370903 1.326568 -0.364219 8 1 0 -1.782437 1.961393 -1.135251 9 6 0 1.394522 0.088076 -0.682439 10 6 0 -1.816016 -0.069938 -0.321586 11 8 0 1.209570 -0.793943 -1.489225 12 8 0 -2.499370 -0.648352 -1.136505 13 8 0 2.281187 -0.059111 0.364799 14 8 0 -1.364798 -0.699802 0.820775 15 6 0 2.945070 -1.346763 0.477254 16 1 0 3.763499 -1.134911 1.173046 17 1 0 2.233801 -2.069200 0.888638 18 1 0 3.311950 -1.675755 -0.501184 19 6 0 -1.689306 -2.111782 0.941257 20 1 0 -1.346092 -2.348714 1.953005 21 1 0 -2.768071 -2.260022 0.825922 22 1 0 -1.139154 -2.669647 0.175702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1911709 0.7701204 0.6128742 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4805622740 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000081 -0.000113 -0.000051 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131693662650 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 -0.000249510 -0.021776367 0.045644757 2 1 -0.000001671 -0.000000964 -0.000002640 3 6 0.004010275 -0.021131688 0.044425173 4 1 0.000001216 0.000001305 0.000001122 5 6 0.078876343 0.007078381 -0.055678613 6 1 -0.000000229 0.000006165 0.000005943 7 6 -0.082621829 0.035837990 -0.034397455 8 1 -0.000001385 0.000003928 0.000004064 9 6 -0.000030164 0.000000668 -0.000019390 10 6 -0.000018546 -0.000018481 -0.000043858 11 8 0.000005416 -0.000005251 0.000011322 12 8 0.000010909 -0.000003631 0.000015943 13 8 0.000012347 -0.000003401 0.000009341 14 8 0.000008717 0.000005435 0.000024108 15 6 -0.000005618 -0.000001459 0.000000453 16 1 0.000000387 0.000000583 0.000001472 17 1 0.000001351 0.000001843 -0.000000836 18 1 0.000001459 -0.000000163 0.000000112 19 6 0.000000233 0.000000178 -0.000000987 20 1 0.000000267 0.000001297 -0.000000689 21 1 0.000000510 0.000000966 0.000000765 22 1 -0.000000478 0.000002665 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.082621829 RMS 0.018933516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064898918 RMS 0.009792708 Search for a local minimum. Step number 22 out of a maximum of 117 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 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -7.26D-08 DEPred=-3.99D-08 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.17D-02 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00037 0.00085 0.00182 0.00694 0.00973 Eigenvalues --- 0.01223 0.01704 0.01998 0.02068 0.02548 Eigenvalues --- 0.02660 0.03449 0.03652 0.04022 0.06835 Eigenvalues --- 0.07306 0.09053 0.09889 0.10264 0.10287 Eigenvalues --- 0.10868 0.10915 0.15123 0.15488 0.15943 Eigenvalues --- 0.15983 0.16010 0.16035 0.16433 0.16476 Eigenvalues --- 0.23287 0.24329 0.24808 0.25078 0.26263 Eigenvalues --- 0.26738 0.31676 0.32308 0.33203 0.34030 Eigenvalues --- 0.34222 0.34234 0.34294 0.34319 0.34379 Eigenvalues --- 0.34536 0.37867 0.37962 0.40446 0.42621 Eigenvalues --- 0.52329 0.57220 1.01519 1.02161 999.99993 Eigenvalues --- 999.999991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00001 Eigenvalue 55 is 1.00D+03 Eigenvector: D4 D8 D12 D17 D9 1 0.45211 -0.32530 -0.32511 0.27571 -0.20751 D11 D10 D13 D2 D3 1 -0.20679 -0.20361 -0.20359 0.15666 0.15572 Eigenvalue 56 is 1.00D+03 Eigenvector: R5 R2 A3 R3 A13 1 0.53062 0.42297 -0.40935 -0.33161 0.24638 A8 D27 A6 A4 D31 1 -0.21895 -0.13293 -0.11830 -0.11804 0.09948 Eigenvalue 57 is 1.00D+03 Eigenvector: R2 A8 R7 A12 D31 1 0.62575 0.36843 -0.30269 -0.23383 -0.21006 R3 A13 R5 A5 D27 1 0.16749 -0.16553 -0.15728 -0.14153 0.12473 Eigenvalue 58 is 1.00D+03 Eigenvector: A5 A13 R2 A17 R7 1 0.43384 0.40209 0.33929 0.33306 0.26315 D32 R5 D35 A12 A3 1 0.25044 -0.23577 -0.15651 0.14603 0.14471 Eigenvalue 59 is 1.00D+03 Eigenvector: R2 R7 R5 A17 D35 1 0.39963 0.33679 -0.28549 -0.28030 0.22448 A8 D33 D32 A3 D34 1 -0.22337 -0.21821 -0.21464 0.20815 0.16970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.48543875D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.22046 -0.07693 -0.66968 0.91746 -0.39132 Iteration 1 RMS(Cart)= 0.00036806 RMS(Int)= 0.00000415 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000415 Iteration 1 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01984 0.00000 0.00001 0.00000 0.00000 2.01985 R2 2.53576 -0.01990 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.05300 0.00000 0.00000 0.00000 2.99105 R4 2.02109 0.00000 0.00000 0.00000 0.00000 2.02108 R5 2.99108 -0.05274 0.00000 0.00000 0.00000 2.99108 R6 2.03726 0.00001 0.00003 0.00001 0.00004 2.03730 R7 4.15740 -0.06490 0.00000 0.00000 0.00000 4.15740 R8 2.77517 0.00001 0.00003 0.00001 0.00004 2.77521 R9 2.04130 0.00000 0.00002 0.00000 0.00002 2.04132 R10 2.77099 0.00001 0.00000 0.00003 0.00004 2.77103 R11 2.28576 0.00001 0.00001 0.00001 0.00002 2.28578 R12 2.60792 -0.00001 -0.00003 -0.00003 -0.00006 2.60787 R13 2.28776 0.00002 0.00004 0.00000 0.00004 2.28780 R14 2.60845 -0.00003 -0.00007 -0.00003 -0.00009 2.60835 R15 2.74592 0.00000 0.00003 -0.00002 0.00001 2.74593 R16 2.74727 0.00000 0.00000 0.00000 -0.00001 2.74726 R17 2.06909 0.00000 0.00000 0.00000 -0.00001 2.06908 R18 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755 R19 2.07024 0.00000 0.00000 0.00000 0.00000 2.07025 R20 2.06799 0.00000 0.00001 -0.00001 0.00001 2.06800 R21 2.06924 0.00000 0.00001 0.00000 0.00000 2.06924 R22 2.07005 0.00000 -0.00001 0.00000 0.00000 2.07005 A1 2.32250 0.00124 -0.00002 0.00000 -0.00002 2.32248 A2 2.11458 0.00125 0.00001 0.00001 0.00002 2.11460 A3 1.84610 -0.00249 0.00000 0.00000 0.00000 1.84610 A4 2.32684 0.00159 -0.00001 0.00001 -0.00001 2.32684 A5 1.84452 -0.00318 0.00000 0.00000 0.00000 1.84452 A6 2.11173 0.00159 0.00002 0.00000 0.00001 2.11174 A7 2.05448 -0.00025 0.00001 -0.00005 -0.00004 2.05444 A8 1.29676 0.00299 0.00000 0.00000 0.00000 1.29676 A9 2.08114 -0.00082 0.00008 0.00004 0.00012 2.08125 A10 1.81693 -0.00075 -0.00002 0.00000 -0.00002 1.81691 A11 2.07446 0.00068 -0.00009 -0.00001 -0.00009 2.07437 A12 1.93241 -0.00122 0.00007 -0.00001 0.00008 1.93249 A13 1.29580 0.00268 0.00000 0.00000 0.00000 1.29580 A14 2.03927 -0.00015 0.00001 -0.00001 0.00000 2.03927 A15 2.11414 -0.00081 0.00004 -0.00002 0.00002 2.11416 A16 1.83209 -0.00055 -0.00003 -0.00003 -0.00006 1.83202 A17 1.92943 -0.00127 0.00003 0.00004 0.00007 1.92951 A18 2.05421 0.00062 -0.00003 0.00001 -0.00002 2.05418 A19 2.24644 -0.00001 -0.00009 0.00000 -0.00010 2.24634 A20 1.91087 0.00001 0.00006 0.00001 0.00006 1.91093 A21 2.12541 0.00000 0.00004 0.00000 0.00004 2.12545 A22 2.22282 -0.00001 -0.00007 -0.00003 -0.00010 2.22272 A23 1.93843 0.00001 0.00005 0.00001 0.00007 1.93850 A24 2.12185 0.00000 0.00002 0.00001 0.00003 2.12188 A25 2.03396 0.00000 0.00002 -0.00002 0.00001 2.03396 A26 2.02507 0.00000 0.00003 -0.00001 0.00002 2.02509 A27 1.79182 0.00000 0.00002 -0.00001 0.00001 1.79183 A28 1.89359 0.00000 -0.00002 -0.00003 -0.00005 1.89353 A29 1.92837 0.00000 0.00003 -0.00001 0.00001 1.92838 A30 1.95493 0.00000 -0.00001 0.00002 0.00001 1.95494 A31 1.95556 0.00000 -0.00001 0.00002 0.00001 1.95557 A32 1.93396 0.00000 -0.00001 0.00002 0.00001 1.93397 A33 1.78943 0.00000 -0.00001 0.00000 -0.00002 1.78941 A34 1.92055 0.00000 -0.00002 -0.00001 -0.00003 1.92051 A35 1.90138 0.00000 0.00002 -0.00001 0.00001 1.90139 A36 1.95741 0.00000 0.00000 0.00001 0.00001 1.95742 A37 1.95881 0.00000 0.00001 0.00000 0.00002 1.95883 A38 1.93075 0.00000 0.00000 0.00001 0.00001 1.93076 D1 0.01250 0.00007 -0.00023 0.00004 -0.00019 0.01231 D2 3.13906 -0.00019 -0.00012 0.00004 -0.00008 3.13897 D3 -3.12677 0.00009 -0.00011 0.00000 -0.00011 -3.12688 D4 -0.00022 -0.00017 0.00000 0.00000 0.00000 -0.00022 D5 -3.13946 0.00014 0.00010 -0.00003 0.00007 -3.13939 D6 1.41422 -0.00052 0.00014 0.00000 0.00014 1.41436 D7 -1.31014 0.00023 0.00013 0.00002 0.00015 -1.30999 D8 0.00016 0.00012 0.00000 0.00000 0.00000 0.00016 D9 -1.72935 -0.00054 0.00004 0.00004 0.00007 -1.72928 D10 1.82948 0.00021 0.00003 0.00005 0.00008 1.82956 D11 1.70962 0.00077 -0.00003 0.00002 -0.00001 1.70961 D12 0.00016 0.00012 0.00000 0.00000 0.00000 0.00016 D13 -1.83760 -0.00009 -0.00007 -0.00001 -0.00008 -1.83768 D14 -1.44473 0.00056 0.00007 0.00001 0.00008 -1.44465 D15 3.12899 -0.00009 0.00009 0.00000 0.00009 3.12908 D16 1.29123 -0.00030 0.00003 -0.00001 0.00001 1.29125 D17 -0.00013 -0.00010 0.00000 0.00000 0.00000 -0.00013 D18 1.99333 0.00029 0.00001 0.00000 0.00001 1.99334 D19 -2.05787 -0.00012 -0.00003 0.00002 -0.00002 -2.05788 D20 -2.01260 -0.00041 -0.00001 0.00005 0.00004 -2.01257 D21 -0.01915 -0.00002 0.00000 0.00004 0.00005 -0.01910 D22 2.21285 -0.00043 -0.00004 0.00006 0.00002 2.21287 D23 2.02199 0.00003 0.00007 0.00004 0.00012 2.02211 D24 -2.26773 0.00042 0.00009 0.00004 0.00013 -2.26761 D25 -0.03574 0.00001 0.00004 0.00006 0.00010 -0.03564 D26 2.56156 0.00125 0.00005 -0.00017 -0.00014 2.56142 D27 -0.61302 0.00125 0.00001 -0.00017 -0.00017 -0.61319 D28 -0.99031 0.00016 0.00003 -0.00022 -0.00019 -0.99050 D29 2.11830 0.00016 -0.00001 -0.00021 -0.00022 2.11808 D30 1.11089 -0.00141 -0.00001 -0.00022 -0.00022 1.11067 D31 -2.06369 -0.00141 -0.00005 -0.00022 -0.00025 -2.06394 D32 2.86216 -0.00107 -0.00024 -0.00014 -0.00037 2.86179 D33 -0.26590 -0.00107 -0.00027 -0.00012 -0.00039 -0.26629 D34 -1.96285 0.00120 -0.00022 -0.00010 -0.00032 -1.96317 D35 1.19228 0.00120 -0.00024 -0.00010 -0.00034 1.19194 D36 0.14123 -0.00013 -0.00026 -0.00009 -0.00036 0.14087 D37 -2.98683 -0.00013 -0.00029 -0.00010 -0.00038 -2.98721 D38 3.13355 0.00000 0.00008 -0.00003 0.00005 3.13360 D39 -0.03832 0.00000 0.00005 -0.00003 0.00002 -0.03830 D40 -3.09032 0.00000 0.00004 0.00001 0.00004 -3.09029 D41 0.06390 0.00000 0.00001 0.00000 0.00002 0.06391 D42 2.88314 0.00000 -0.00031 -0.00027 -0.00059 2.88255 D43 -1.32840 0.00000 -0.00032 -0.00027 -0.00060 -1.32899 D44 0.79493 0.00000 -0.00033 -0.00028 -0.00061 0.79432 D45 -3.02550 0.00000 -0.00037 0.00004 -0.00033 -3.02583 D46 -0.94012 0.00000 -0.00038 0.00005 -0.00034 -0.94046 D47 1.17936 0.00000 -0.00038 0.00004 -0.00034 1.17902 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001381 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-1.091574D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0689 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3419 -DE/DX = -0.0199 ! ! R3 R(1,7) 1.5828 -DE/DX = -0.053 ! ! R4 R(3,4) 1.0695 -DE/DX = 0.0 ! ! R5 R(3,5) 1.5828 -DE/DX = -0.0527 ! ! R6 R(5,6) 1.0781 -DE/DX = 0.0 ! ! R7 R(5,7) 2.2 -DE/DX = -0.0649 ! ! R8 R(5,9) 1.4686 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0802 -DE/DX = 0.0 ! ! R10 R(7,10) 1.4663 -DE/DX = 0.0 ! ! R11 R(9,11) 1.2096 -DE/DX = 0.0 ! ! R12 R(9,13) 1.3801 -DE/DX = 0.0 ! ! R13 R(10,12) 1.2106 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3803 -DE/DX = 0.0 ! ! R15 R(13,15) 1.4531 -DE/DX = 0.0 ! ! R16 R(14,19) 1.4538 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0949 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0941 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0955 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0943 -DE/DX = 0.0 ! ! R21 R(19,21) 1.095 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,3) 133.0696 -DE/DX = 0.0012 ! ! A2 A(2,1,7) 121.1564 -DE/DX = 0.0012 ! ! A3 A(3,1,7) 105.7738 -DE/DX = -0.0025 ! ! A4 A(1,3,4) 133.3184 -DE/DX = 0.0016 ! ! A5 A(1,3,5) 105.6833 -DE/DX = -0.0032 ! ! A6 A(4,3,5) 120.993 -DE/DX = 0.0016 ! ! A7 A(3,5,6) 117.7128 -DE/DX = -0.0003 ! ! A8 A(3,5,7) 74.2987 -DE/DX = 0.003 ! ! A9 A(3,5,9) 119.2403 -DE/DX = -0.0008 ! ! A10 A(6,5,7) 104.1022 -DE/DX = -0.0008 ! ! A11 A(6,5,9) 118.8581 -DE/DX = 0.0007 ! ! A12 A(7,5,9) 110.7192 -DE/DX = -0.0012 ! ! A13 A(1,7,5) 74.2441 -DE/DX = 0.0027 ! ! A14 A(1,7,8) 116.8415 -DE/DX = -0.0002 ! ! A15 A(1,7,10) 121.1313 -DE/DX = -0.0008 ! ! A16 A(5,7,8) 104.9707 -DE/DX = -0.0006 ! ! A17 A(5,7,10) 110.5485 -DE/DX = -0.0013 ! ! A18 A(8,7,10) 117.6974 -DE/DX = 0.0006 ! ! A19 A(5,9,11) 128.7113 -DE/DX = 0.0 ! ! A20 A(5,9,13) 109.4846 -DE/DX = 0.0 ! ! A21 A(11,9,13) 121.7771 -DE/DX = 0.0 ! ! A22 A(7,10,12) 127.3582 -DE/DX = 0.0 ! ! A23 A(7,10,14) 111.0641 -DE/DX = 0.0 ! ! A24 A(12,10,14) 121.5731 -DE/DX = 0.0 ! ! A25 A(9,13,15) 116.5371 -DE/DX = 0.0 ! ! A26 A(10,14,19) 116.028 -DE/DX = 0.0 ! ! A27 A(13,15,16) 102.6638 -DE/DX = 0.0 ! ! A28 A(13,15,17) 108.4945 -DE/DX = 0.0 ! ! A29 A(13,15,18) 110.4875 -DE/DX = 0.0 ! ! A30 A(16,15,17) 112.0091 -DE/DX = 0.0 ! ! A31 A(16,15,18) 112.0453 -DE/DX = 0.0 ! ! A32 A(17,15,18) 110.8077 -DE/DX = 0.0 ! ! A33 A(14,19,20) 102.5267 -DE/DX = 0.0 ! ! A34 A(14,19,21) 110.0392 -DE/DX = 0.0 ! ! A35 A(14,19,22) 108.9413 -DE/DX = 0.0 ! ! A36 A(20,19,21) 112.1511 -DE/DX = 0.0 ! ! A37 A(20,19,22) 112.2316 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.6236 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.716 -DE/DX = 0.0001 ! ! D2 D(2,1,3,5) 179.8547 -DE/DX = -0.0002 ! ! D3 D(7,1,3,4) -179.151 -DE/DX = 0.0001 ! ! D4 D(7,1,3,5) -0.0124 -DE/DX = -0.0002 ! ! D5 D(2,1,7,5) -179.8776 -DE/DX = 0.0001 ! ! D6 D(2,1,7,8) 81.0289 -DE/DX = -0.0005 ! ! D7 D(2,1,7,10) -75.0652 -DE/DX = 0.0002 ! ! D8 D(3,1,7,5) 0.0089 -DE/DX = 0.0001 ! ! D9 D(3,1,7,8) -99.0846 -DE/DX = -0.0005 ! ! D10 D(3,1,7,10) 104.8212 -DE/DX = 0.0002 ! ! D11 D(1,3,5,6) 97.954 -DE/DX = 0.0008 ! ! D12 D(1,3,5,7) 0.0089 -DE/DX = 0.0001 ! ! D13 D(1,3,5,9) -105.2867 -DE/DX = -0.0001 ! ! D14 D(4,3,5,6) -82.7771 -DE/DX = 0.0006 ! ! D15 D(4,3,5,7) 179.2778 -DE/DX = -0.0001 ! ! D16 D(4,3,5,9) 73.9822 -DE/DX = -0.0003 ! ! D17 D(3,5,7,1) -0.0075 -DE/DX = -0.0001 ! ! D18 D(3,5,7,8) 114.2092 -DE/DX = 0.0003 ! ! D19 D(3,5,7,10) -117.9072 -DE/DX = -0.0001 ! ! D20 D(6,5,7,1) -115.3137 -DE/DX = -0.0004 ! ! D21 D(6,5,7,8) -1.0969 -DE/DX = 0.0 ! ! D22 D(6,5,7,10) 126.7867 -DE/DX = -0.0004 ! ! D23 D(9,5,7,1) 115.8517 -DE/DX = 0.0 ! ! D24 D(9,5,7,8) -129.9316 -DE/DX = 0.0004 ! ! D25 D(9,5,7,10) -2.0479 -DE/DX = 0.0 ! ! D26 D(3,5,9,11) 146.7666 -DE/DX = 0.0013 ! ! D27 D(3,5,9,13) -35.1233 -DE/DX = 0.0013 ! ! D28 D(6,5,9,11) -56.7405 -DE/DX = 0.0002 ! ! D29 D(6,5,9,13) 121.3696 -DE/DX = 0.0002 ! ! D30 D(7,5,9,11) 63.6493 -DE/DX = -0.0014 ! ! D31 D(7,5,9,13) -118.2406 -DE/DX = -0.0014 ! ! D32 D(1,7,10,12) 163.9895 -DE/DX = -0.0011 ! ! D33 D(1,7,10,14) -15.235 -DE/DX = -0.0011 ! ! D34 D(5,7,10,12) -112.4628 -DE/DX = 0.0012 ! ! D35 D(5,7,10,14) 68.3127 -DE/DX = 0.0012 ! ! D36 D(8,7,10,12) 8.0918 -DE/DX = -0.0001 ! ! D37 D(8,7,10,14) -171.1327 -DE/DX = -0.0001 ! ! D38 D(5,9,13,15) 179.5392 -DE/DX = 0.0 ! ! D39 D(11,9,13,15) -2.1955 -DE/DX = 0.0 ! ! D40 D(7,10,14,19) -177.0624 -DE/DX = 0.0 ! ! D41 D(12,10,14,19) 3.661 -DE/DX = 0.0 ! ! D42 D(9,13,15,16) 165.1916 -DE/DX = 0.0 ! ! D43 D(9,13,15,17) -76.1116 -DE/DX = 0.0 ! ! D44 D(9,13,15,18) 45.5464 -DE/DX = 0.0 ! ! D45 D(10,14,19,20) -173.3485 -DE/DX = 0.0 ! ! D46 D(10,14,19,21) -53.8648 -DE/DX = 0.0 ! ! D47 D(10,14,19,22) 67.5724 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599207 1.784463 -0.866315 2 1 0 1.279277 1.994268 -1.663772 3 6 0 -0.711889 2.013782 -0.695883 4 1 0 -1.463815 2.463908 -1.308950 5 6 0 -1.066153 1.430571 0.732279 6 1 0 -1.106761 2.120576 1.559615 7 6 0 1.083437 1.055189 0.452369 8 1 0 1.572697 1.666733 1.196339 9 6 0 -1.806404 0.165789 0.827191 10 6 0 1.360297 -0.384734 0.464320 11 8 0 -1.720890 -0.699500 1.668043 12 8 0 1.976606 -1.007385 1.299841 13 8 0 -2.711949 0.083394 -0.210954 14 8 0 0.829475 -1.001264 -0.650774 15 6 0 -3.523972 -1.120162 -0.270139 16 1 0 -4.316792 -0.840564 -0.971634 17 1 0 -2.905993 -1.937233 -0.654265 18 1 0 -3.919884 -1.364747 0.721633 19 6 0 0.984175 -2.445344 -0.715669 20 1 0 0.607937 -2.679637 -1.716228 21 1 0 2.038727 -2.715426 -0.597403 22 1 0 0.377694 -2.903722 0.073018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068855 0.000000 3 C 1.341867 2.214031 0.000000 4 H 2.216670 2.805532 1.069512 0.000000 5 C 2.335416 3.399979 1.582809 2.322183 0.000000 6 H 2.984700 4.012399 2.292291 2.911019 1.078072 7 C 1.582797 2.323418 2.336788 3.402238 2.200000 8 H 2.283875 2.893719 2.986684 4.016512 2.689732 9 C 3.357831 4.366882 2.633020 3.156235 1.468555 10 C 2.656174 3.192959 3.375337 4.385755 3.042169 11 O 4.239799 5.230523 3.737396 4.351520 2.416928 12 O 3.792609 4.275417 4.509809 5.540051 3.940069 13 O 3.779799 4.657467 2.821665 2.903494 2.326633 14 O 2.803526 3.194010 3.386494 4.207112 3.379359 15 C 5.078669 5.891782 4.232101 4.262504 3.681299 16 H 5.573949 6.311206 4.606372 4.378675 4.316020 17 H 5.116875 5.830290 4.519551 4.677449 4.080395 18 H 5.732476 6.633582 4.869809 4.981379 3.994708 19 C 4.249961 4.549301 4.770832 5.517734 4.617697 20 H 4.544295 4.722164 4.981087 5.560043 5.068686 21 H 4.732181 4.888263 5.471836 6.292820 5.347675 22 H 4.786491 5.274428 5.095120 5.840585 4.615780 6 7 8 9 10 6 H 0.000000 7 C 2.675446 0.000000 8 H 2.741795 1.080210 0.000000 9 C 2.201621 3.046753 3.715835 0.000000 10 C 3.682746 1.466347 2.188489 3.234616 0.000000 11 O 2.888208 3.524351 4.082804 1.209574 3.322911 12 O 4.399861 2.402119 2.706430 3.988847 1.210631 13 O 3.140327 3.973580 4.779710 1.380053 4.154314 14 O 4.287274 2.347429 3.329027 3.239483 1.380332 15 C 4.437713 5.146105 5.991109 2.409947 4.993633 16 H 5.047759 5.897808 6.758161 3.248164 5.873592 17 H 4.960274 5.108305 6.039203 2.797590 4.675758 18 H 4.556682 5.564334 6.291555 2.611605 5.376517 19 C 5.513308 3.691599 4.572890 4.121379 2.404155 20 H 6.059157 4.344863 5.320220 4.516024 3.253831 21 H 6.159037 4.028913 4.757942 5.011576 2.649462 22 H 5.445838 4.039178 4.855816 3.841999 2.732019 11 12 13 14 15 11 O 0.000000 12 O 3.728517 0.000000 13 O 2.264012 5.045280 0.000000 14 O 3.460106 2.262929 3.729827 0.000000 15 C 2.680412 5.721356 1.453077 4.371673 0.000000 16 H 3.704929 6.692854 2.001963 5.158764 1.094913 17 H 2.886098 5.340685 2.077766 3.850944 1.094101 18 H 2.484716 5.935539 2.103791 4.957018 1.095526 19 C 4.005924 2.667382 4.506726 1.453792 4.719957 20 H 4.560446 3.710303 4.574039 2.000301 4.647130 21 H 4.830209 2.553585 5.527355 2.098449 5.796170 22 H 3.436096 2.767256 4.306901 2.085024 4.303701 16 17 18 19 20 16 H 0.000000 17 H 1.814872 0.000000 18 H 1.816441 1.802446 0.000000 19 C 5.544464 3.923691 5.223343 0.000000 20 H 5.309385 3.745215 5.307850 1.094333 0.000000 21 H 6.636850 5.005903 6.250538 1.094994 1.816647 22 H 5.233175 3.499377 4.610675 1.095425 1.817863 21 22 21 H 0.000000 22 H 1.801096 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807393 2.045648 0.928309 2 1 0 -1.460029 2.365912 1.711858 3 6 0 0.522071 2.111641 0.758674 4 1 0 1.320290 2.493989 1.359102 5 6 0 0.808734 1.434157 -0.642798 6 1 0 0.932850 2.080969 -1.496302 7 6 0 -1.370903 1.326568 -0.364219 8 1 0 -1.782437 1.961393 -1.135251 9 6 0 1.394522 0.088076 -0.682439 10 6 0 -1.816016 -0.069938 -0.321586 11 8 0 1.209570 -0.793943 -1.489225 12 8 0 -2.499370 -0.648352 -1.136505 13 8 0 2.281187 -0.059111 0.364799 14 8 0 -1.364798 -0.699802 0.820775 15 6 0 2.945070 -1.346763 0.477254 16 1 0 3.763499 -1.134911 1.173046 17 1 0 2.233801 -2.069200 0.888638 18 1 0 3.311950 -1.675755 -0.501184 19 6 0 -1.689306 -2.111782 0.941257 20 1 0 -1.346092 -2.348714 1.953005 21 1 0 -2.768071 -2.260022 0.825922 22 1 0 -1.139154 -2.669647 0.175702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1911709 0.7701204 0.6128742 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18537 -1.17980 -1.12409 -1.11979 -1.06646 Alpha occ. eigenvalues -- -0.98590 -0.96100 -0.89123 -0.88382 -0.77485 Alpha occ. eigenvalues -- -0.76503 -0.71526 -0.65426 -0.63897 -0.62272 Alpha occ. eigenvalues -- -0.61570 -0.61051 -0.60287 -0.59465 -0.54126 Alpha occ. eigenvalues -- -0.53393 -0.52862 -0.52425 -0.51956 -0.49211 Alpha occ. eigenvalues -- -0.48166 -0.46439 -0.42455 -0.41838 -0.41559 Alpha occ. eigenvalues -- -0.40825 -0.39004 -0.36904 Alpha virt. eigenvalues -- -0.06207 0.01256 0.02396 0.03804 0.04740 Alpha virt. eigenvalues -- 0.04850 0.08798 0.10926 0.11332 0.11947 Alpha virt. eigenvalues -- 0.12659 0.13045 0.16660 0.17106 0.18136 Alpha virt. eigenvalues -- 0.18749 0.18881 0.19086 0.19398 0.19404 Alpha virt. eigenvalues -- 0.19635 0.20470 0.20497 0.20760 0.20964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.116555 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.834895 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112891 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.832133 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.193032 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.820883 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.204872 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821458 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.389657 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.395189 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.496666 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.492280 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.423352 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.426093 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177713 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843629 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853732 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846641 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.176488 0.000000 0.000000 0.000000 20 H 0.000000 0.845401 0.000000 0.000000 21 H 0.000000 0.000000 0.849080 0.000000 22 H 0.000000 0.000000 0.000000 0.847358 Mulliken charges: 1 1 C -0.116555 2 H 0.165105 3 C -0.112891 4 H 0.167867 5 C -0.193032 6 H 0.179117 7 C -0.204872 8 H 0.178542 9 C 0.610343 10 C 0.604811 11 O -0.496666 12 O -0.492280 13 O -0.423352 14 O -0.426093 15 C -0.177713 16 H 0.156371 17 H 0.146268 18 H 0.153359 19 C -0.176488 20 H 0.154599 21 H 0.150920 22 H 0.152642 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048550 3 C 0.054975 5 C -0.013915 7 C -0.026330 9 C 0.610343 10 C 0.604811 11 O -0.496666 12 O -0.492280 13 O -0.423352 14 O -0.426093 15 C 0.278284 19 C 0.281672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7681 Y= 1.3718 Z= 2.9207 Tot= 3.6794 N-N= 4.264805622740D+02 E-N=-7.687294950552D+02 KE=-3.948719883215D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C8H10O4|SL7514|09-Mar-201 7|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultra fine||Title Card Required||0,1|C,0.5992067757,1.7844633427,-0.86631513 33|H,1.2792770347,1.9942677281,-1.6637715476|C,-0.7118890371,2.0137822 046,-0.6958827049|H,-1.463814554,2.4639076826,-1.308950278|C,-1.066153 114,1.4305714712,0.7322791913|H,-1.1067607815,2.1205762762,1.559614681 7|C,1.0834371619,1.0551893623,0.4523688157|H,1.572697334,1.6667332886, 1.1963391284|C,-1.8064036024,0.1657890254,0.8271914473|C,1.360296785,- 0.3847335633,0.4643197998|O,-1.7208901198,-0.6995004826,1.6680426318|O ,1.9766059397,-1.00738543,1.299841131|O,-2.7119486436,0.0833942425,-0. 2109543027|O,0.8294751671,-1.0012642335,-0.6507741819|C,-3.5239724691, -1.1201622384,-0.2701385645|H,-4.3167921624,-0.8405642155,-0.971633992 |H,-2.9059927625,-1.9372331281,-0.6542647116|H,-3.9198835677,-1.364746 6372,0.7216330607|C,0.9841745823,-2.4453444741,-0.7156692249|H,0.60793 747,-2.6796366471,-1.7162282444|H,2.0387267024,-2.7154257982,-0.597403 281|H,0.3776942114,-2.903722046,0.073017549||Version=EM64W-G09RevD.01| State=1-A|HF=-0.1316937|RMSD=4.267e-009|RMSF=1.893e-002|Dipole=-0.6355 267,0.5725554,-1.1678363|PG=C01 [X(C8H10O4)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 10:49:34 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5992067757,1.7844633427,-0.8663151333 H,0,1.2792770347,1.9942677281,-1.6637715476 C,0,-0.7118890371,2.0137822046,-0.6958827049 H,0,-1.463814554,2.4639076826,-1.308950278 C,0,-1.066153114,1.4305714712,0.7322791913 H,0,-1.1067607815,2.1205762762,1.5596146817 C,0,1.0834371619,1.0551893623,0.4523688157 H,0,1.572697334,1.6667332886,1.1963391284 C,0,-1.8064036024,0.1657890254,0.8271914473 C,0,1.360296785,-0.3847335633,0.4643197998 O,0,-1.7208901198,-0.6995004826,1.6680426318 O,0,1.9766059397,-1.00738543,1.299841131 O,0,-2.7119486436,0.0833942425,-0.2109543027 O,0,0.8294751671,-1.0012642335,-0.6507741819 C,0,-3.5239724691,-1.1201622384,-0.2701385645 H,0,-4.3167921624,-0.8405642155,-0.971633992 H,0,-2.9059927625,-1.9372331281,-0.6542647116 H,0,-3.9198835677,-1.3647466372,0.7216330607 C,0,0.9841745823,-2.4453444741,-0.7156692249 H,0,0.60793747,-2.6796366471,-1.7162282444 H,0,2.0387267024,-2.7154257982,-0.597403281 H,0,0.3776942114,-2.903722046,0.073017549 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0689 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3419 frozen, calculate D2E/DX2 analyt! ! R3 R(1,7) 1.5828 frozen, calculate D2E/DX2 analyt! ! R4 R(3,4) 1.0695 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.5828 frozen, calculate D2E/DX2 analyt! ! R6 R(5,6) 1.0781 calculate D2E/DX2 analytically ! ! R7 R(5,7) 2.2 frozen, calculate D2E/DX2 analyt! ! R8 R(5,9) 1.4686 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0802 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.4663 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.2096 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.3801 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.2106 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3803 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.4531 calculate D2E/DX2 analytically ! ! R16 R(14,19) 1.4538 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0955 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.0943 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.095 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.0954 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 133.0696 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.1564 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 105.7738 frozen, calculate D2E/DX2 analyt! ! A4 A(1,3,4) 133.3184 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 105.6833 frozen, calculate D2E/DX2 analyt! ! A6 A(4,3,5) 120.993 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 117.7128 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 74.2987 frozen, calculate D2E/DX2 analyt! ! A9 A(3,5,9) 119.2403 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 104.1022 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 118.8581 calculate D2E/DX2 analytically ! ! A12 A(7,5,9) 110.7192 calculate D2E/DX2 analytically ! ! A13 A(1,7,5) 74.2441 frozen, calculate D2E/DX2 analyt! ! A14 A(1,7,8) 116.8415 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 121.1313 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 104.9707 calculate D2E/DX2 analytically ! ! A17 A(5,7,10) 110.5485 calculate D2E/DX2 analytically ! ! A18 A(8,7,10) 117.6974 calculate D2E/DX2 analytically ! ! A19 A(5,9,11) 128.7113 calculate D2E/DX2 analytically ! ! A20 A(5,9,13) 109.4846 calculate D2E/DX2 analytically ! ! A21 A(11,9,13) 121.7771 calculate D2E/DX2 analytically ! ! A22 A(7,10,12) 127.3582 calculate D2E/DX2 analytically ! ! A23 A(7,10,14) 111.0641 calculate D2E/DX2 analytically ! ! A24 A(12,10,14) 121.5731 calculate D2E/DX2 analytically ! ! A25 A(9,13,15) 116.5371 calculate D2E/DX2 analytically ! ! A26 A(10,14,19) 116.028 calculate D2E/DX2 analytically ! ! A27 A(13,15,16) 102.6638 calculate D2E/DX2 analytically ! ! A28 A(13,15,17) 108.4945 calculate D2E/DX2 analytically ! ! A29 A(13,15,18) 110.4875 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 112.0091 calculate D2E/DX2 analytically ! ! A31 A(16,15,18) 112.0453 calculate D2E/DX2 analytically ! ! A32 A(17,15,18) 110.8077 calculate D2E/DX2 analytically ! ! A33 A(14,19,20) 102.5267 calculate D2E/DX2 analytically ! ! A34 A(14,19,21) 110.0392 calculate D2E/DX2 analytically ! ! A35 A(14,19,22) 108.9413 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 112.1511 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 112.2316 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 110.6236 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.716 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.8547 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -179.151 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) -0.0124 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,5) -179.8776 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,8) 81.0289 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,10) -75.0652 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,5) 0.0089 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,8) -99.0846 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,10) 104.8212 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 97.954 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) 0.0089 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,9) -105.2867 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -82.7771 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,7) 179.2778 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,9) 73.9822 calculate D2E/DX2 analytically ! ! D17 D(3,5,7,1) -0.0075 calculate D2E/DX2 analytically ! ! D18 D(3,5,7,8) 114.2092 calculate D2E/DX2 analytically ! ! D19 D(3,5,7,10) -117.9072 calculate D2E/DX2 analytically ! ! D20 D(6,5,7,1) -115.3137 calculate D2E/DX2 analytically ! ! D21 D(6,5,7,8) -1.0969 calculate D2E/DX2 analytically ! ! D22 D(6,5,7,10) 126.7867 calculate D2E/DX2 analytically ! ! D23 D(9,5,7,1) 115.8517 calculate D2E/DX2 analytically ! ! D24 D(9,5,7,8) -129.9316 calculate D2E/DX2 analytically ! ! D25 D(9,5,7,10) -2.0479 calculate D2E/DX2 analytically ! ! D26 D(3,5,9,11) 146.7666 calculate D2E/DX2 analytically ! ! D27 D(3,5,9,13) -35.1233 calculate D2E/DX2 analytically ! ! D28 D(6,5,9,11) -56.7405 calculate D2E/DX2 analytically ! ! D29 D(6,5,9,13) 121.3696 calculate D2E/DX2 analytically ! ! D30 D(7,5,9,11) 63.6493 calculate D2E/DX2 analytically ! ! D31 D(7,5,9,13) -118.2406 calculate D2E/DX2 analytically ! ! D32 D(1,7,10,12) 163.9895 calculate D2E/DX2 analytically ! ! D33 D(1,7,10,14) -15.235 calculate D2E/DX2 analytically ! ! D34 D(5,7,10,12) -112.4628 calculate D2E/DX2 analytically ! ! D35 D(5,7,10,14) 68.3127 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,12) 8.0918 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,14) -171.1327 calculate D2E/DX2 analytically ! ! D38 D(5,9,13,15) 179.5392 calculate D2E/DX2 analytically ! ! D39 D(11,9,13,15) -2.1955 calculate D2E/DX2 analytically ! ! D40 D(7,10,14,19) -177.0624 calculate D2E/DX2 analytically ! ! D41 D(12,10,14,19) 3.661 calculate D2E/DX2 analytically ! ! D42 D(9,13,15,16) 165.1916 calculate D2E/DX2 analytically ! ! D43 D(9,13,15,17) -76.1116 calculate D2E/DX2 analytically ! ! D44 D(9,13,15,18) 45.5464 calculate D2E/DX2 analytically ! ! D45 D(10,14,19,20) -173.3485 calculate D2E/DX2 analytically ! ! D46 D(10,14,19,21) -53.8648 calculate D2E/DX2 analytically ! ! D47 D(10,14,19,22) 67.5724 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599207 1.784463 -0.866315 2 1 0 1.279277 1.994268 -1.663772 3 6 0 -0.711889 2.013782 -0.695883 4 1 0 -1.463815 2.463908 -1.308950 5 6 0 -1.066153 1.430571 0.732279 6 1 0 -1.106761 2.120576 1.559615 7 6 0 1.083437 1.055189 0.452369 8 1 0 1.572697 1.666733 1.196339 9 6 0 -1.806404 0.165789 0.827191 10 6 0 1.360297 -0.384734 0.464320 11 8 0 -1.720890 -0.699500 1.668043 12 8 0 1.976606 -1.007385 1.299841 13 8 0 -2.711949 0.083394 -0.210954 14 8 0 0.829475 -1.001264 -0.650774 15 6 0 -3.523972 -1.120162 -0.270139 16 1 0 -4.316792 -0.840564 -0.971634 17 1 0 -2.905993 -1.937233 -0.654265 18 1 0 -3.919884 -1.364747 0.721633 19 6 0 0.984175 -2.445344 -0.715669 20 1 0 0.607937 -2.679637 -1.716228 21 1 0 2.038727 -2.715426 -0.597403 22 1 0 0.377694 -2.903722 0.073018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068855 0.000000 3 C 1.341867 2.214031 0.000000 4 H 2.216670 2.805532 1.069512 0.000000 5 C 2.335416 3.399979 1.582809 2.322183 0.000000 6 H 2.984700 4.012399 2.292291 2.911019 1.078072 7 C 1.582797 2.323418 2.336788 3.402238 2.200000 8 H 2.283875 2.893719 2.986684 4.016512 2.689732 9 C 3.357831 4.366882 2.633020 3.156235 1.468555 10 C 2.656174 3.192959 3.375337 4.385755 3.042169 11 O 4.239799 5.230523 3.737396 4.351520 2.416928 12 O 3.792609 4.275417 4.509809 5.540051 3.940069 13 O 3.779799 4.657467 2.821665 2.903494 2.326633 14 O 2.803526 3.194010 3.386494 4.207112 3.379359 15 C 5.078669 5.891782 4.232101 4.262504 3.681299 16 H 5.573949 6.311206 4.606372 4.378675 4.316020 17 H 5.116875 5.830290 4.519551 4.677449 4.080395 18 H 5.732476 6.633582 4.869809 4.981379 3.994708 19 C 4.249961 4.549301 4.770832 5.517734 4.617697 20 H 4.544295 4.722164 4.981087 5.560043 5.068686 21 H 4.732181 4.888263 5.471836 6.292820 5.347675 22 H 4.786491 5.274428 5.095120 5.840585 4.615780 6 7 8 9 10 6 H 0.000000 7 C 2.675446 0.000000 8 H 2.741795 1.080210 0.000000 9 C 2.201621 3.046753 3.715835 0.000000 10 C 3.682746 1.466347 2.188489 3.234616 0.000000 11 O 2.888208 3.524351 4.082804 1.209574 3.322911 12 O 4.399861 2.402119 2.706430 3.988847 1.210631 13 O 3.140327 3.973580 4.779710 1.380053 4.154314 14 O 4.287274 2.347429 3.329027 3.239483 1.380332 15 C 4.437713 5.146105 5.991109 2.409947 4.993633 16 H 5.047759 5.897808 6.758161 3.248164 5.873592 17 H 4.960274 5.108305 6.039203 2.797590 4.675758 18 H 4.556682 5.564334 6.291555 2.611605 5.376517 19 C 5.513308 3.691599 4.572890 4.121379 2.404155 20 H 6.059157 4.344863 5.320220 4.516024 3.253831 21 H 6.159037 4.028913 4.757942 5.011576 2.649462 22 H 5.445838 4.039178 4.855816 3.841999 2.732019 11 12 13 14 15 11 O 0.000000 12 O 3.728517 0.000000 13 O 2.264012 5.045280 0.000000 14 O 3.460106 2.262929 3.729827 0.000000 15 C 2.680412 5.721356 1.453077 4.371673 0.000000 16 H 3.704929 6.692854 2.001963 5.158764 1.094913 17 H 2.886098 5.340685 2.077766 3.850944 1.094101 18 H 2.484716 5.935539 2.103791 4.957018 1.095526 19 C 4.005924 2.667382 4.506726 1.453792 4.719957 20 H 4.560446 3.710303 4.574039 2.000301 4.647130 21 H 4.830209 2.553585 5.527355 2.098449 5.796170 22 H 3.436096 2.767256 4.306901 2.085024 4.303701 16 17 18 19 20 16 H 0.000000 17 H 1.814872 0.000000 18 H 1.816441 1.802446 0.000000 19 C 5.544464 3.923691 5.223343 0.000000 20 H 5.309385 3.745215 5.307850 1.094333 0.000000 21 H 6.636850 5.005903 6.250538 1.094994 1.816647 22 H 5.233175 3.499377 4.610675 1.095425 1.817863 21 22 21 H 0.000000 22 H 1.801096 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807393 2.045648 0.928309 2 1 0 -1.460029 2.365912 1.711858 3 6 0 0.522071 2.111641 0.758674 4 1 0 1.320290 2.493989 1.359102 5 6 0 0.808734 1.434157 -0.642798 6 1 0 0.932850 2.080969 -1.496302 7 6 0 -1.370903 1.326568 -0.364219 8 1 0 -1.782437 1.961393 -1.135251 9 6 0 1.394522 0.088076 -0.682439 10 6 0 -1.816016 -0.069938 -0.321586 11 8 0 1.209570 -0.793943 -1.489225 12 8 0 -2.499370 -0.648352 -1.136505 13 8 0 2.281187 -0.059111 0.364799 14 8 0 -1.364798 -0.699802 0.820775 15 6 0 2.945070 -1.346763 0.477254 16 1 0 3.763499 -1.134911 1.173046 17 1 0 2.233801 -2.069200 0.888638 18 1 0 3.311950 -1.675755 -0.501184 19 6 0 -1.689306 -2.111782 0.941257 20 1 0 -1.346092 -2.348714 1.953005 21 1 0 -2.768071 -2.260022 0.825922 22 1 0 -1.139154 -2.669647 0.175702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1911709 0.7701204 0.6128742 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4805622740 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Freeze Conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131693662648 A.U. after 2 cycles NFock= 1 Conv=0.49D-09 -V/T= 0.9967 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=2.76D-01 Max=6.13D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=6.87D-02 Max=5.35D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.87D-02 Max=2.59D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-03 Max=4.30D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=7.56D-04 Max=6.71D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=1.52D-04 Max=1.37D-03 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-05 Max=2.38D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 66 RMS=5.27D-06 Max=4.26D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 39 RMS=7.64D-07 Max=5.61D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 6 RMS=1.11D-07 Max=1.07D-06 NDo= 69 LinEq1: Iter= 10 NonCon= 2 RMS=1.96D-08 Max=2.61D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=3.85D-09 Max=4.69D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 91.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18537 -1.17980 -1.12409 -1.11979 -1.06646 Alpha occ. eigenvalues -- -0.98590 -0.96100 -0.89123 -0.88382 -0.77485 Alpha occ. eigenvalues -- -0.76503 -0.71526 -0.65426 -0.63897 -0.62272 Alpha occ. eigenvalues -- -0.61570 -0.61051 -0.60287 -0.59465 -0.54126 Alpha occ. eigenvalues -- -0.53393 -0.52862 -0.52425 -0.51956 -0.49211 Alpha occ. eigenvalues -- -0.48166 -0.46439 -0.42455 -0.41838 -0.41559 Alpha occ. eigenvalues -- -0.40825 -0.39004 -0.36904 Alpha virt. eigenvalues -- -0.06207 0.01256 0.02396 0.03804 0.04740 Alpha virt. eigenvalues -- 0.04850 0.08798 0.10926 0.11332 0.11947 Alpha virt. eigenvalues -- 0.12659 0.13045 0.16660 0.17106 0.18136 Alpha virt. eigenvalues -- 0.18749 0.18881 0.19086 0.19398 0.19404 Alpha virt. eigenvalues -- 0.19635 0.20470 0.20497 0.20760 0.20964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.116555 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.834895 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112891 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.832133 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.193032 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.820883 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.204872 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821458 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.389657 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.395189 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.496666 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.492280 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.423352 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.426093 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177713 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843629 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853732 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846641 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.176488 0.000000 0.000000 0.000000 20 H 0.000000 0.845401 0.000000 0.000000 21 H 0.000000 0.000000 0.849080 0.000000 22 H 0.000000 0.000000 0.000000 0.847358 Mulliken charges: 1 1 C -0.116555 2 H 0.165105 3 C -0.112891 4 H 0.167867 5 C -0.193032 6 H 0.179117 7 C -0.204872 8 H 0.178542 9 C 0.610343 10 C 0.604811 11 O -0.496666 12 O -0.492280 13 O -0.423352 14 O -0.426093 15 C -0.177713 16 H 0.156371 17 H 0.146268 18 H 0.153359 19 C -0.176488 20 H 0.154599 21 H 0.150920 22 H 0.152642 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048550 3 C 0.054975 5 C -0.013915 7 C -0.026330 9 C 0.610343 10 C 0.604811 11 O -0.496666 12 O -0.492280 13 O -0.423352 14 O -0.426093 15 C 0.278284 19 C 0.281672 APT charges: 1 1 C -0.130628 2 H 0.196140 3 C -0.134408 4 H 0.199404 5 C -0.313397 6 H 0.148904 7 C -0.364934 8 H 0.134965 9 C 1.366815 10 C 1.371728 11 O -0.761256 12 O -0.798027 13 O -0.810545 14 O -0.761404 15 C -0.107330 16 H 0.157591 17 H 0.121353 18 H 0.154614 19 C -0.088645 20 H 0.141108 21 H 0.149031 22 H 0.128964 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.065512 3 C 0.064997 5 C -0.164493 7 C -0.229969 9 C 1.366815 10 C 1.371728 11 O -0.761256 12 O -0.798027 13 O -0.810545 14 O -0.761404 15 C 0.326228 19 C 0.330458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7681 Y= 1.3718 Z= 2.9207 Tot= 3.6794 N-N= 4.264805622740D+02 E-N=-7.687294950568D+02 KE=-3.948719883230D+01 Exact polarizability: 130.695 3.976 71.901 8.720 6.150 73.041 Approx polarizability: 97.910 5.510 52.671 12.040 8.103 59.890 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -200.0458 -0.0197 -0.0149 -0.0103 20.0884 30.9680 Low frequencies --- 37.2620 39.2601 45.8582 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 83.9585634 22.0842749 47.7958169 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -199.8892 29.9465 36.5073 Red. masses -- 7.8754 3.9504 1.5148 Frc consts -- 0.1854 0.0021 0.0012 IR Inten -- 2.2846 0.5209 0.8285 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.08 0.00 -0.02 0.02 0.00 -0.01 0.01 2 1 -0.13 -0.07 -0.04 0.00 -0.02 0.02 0.00 -0.01 0.01 3 6 0.01 0.03 0.10 0.00 -0.03 0.03 0.00 -0.01 0.01 4 1 0.10 0.01 -0.04 0.00 -0.04 0.04 0.00 -0.01 0.01 5 6 -0.44 -0.12 0.03 0.01 -0.03 0.03 0.00 0.00 0.00 6 1 -0.23 -0.09 0.06 0.02 -0.03 0.03 -0.01 0.01 0.01 7 6 0.51 -0.08 -0.14 -0.01 -0.01 0.02 0.00 -0.01 0.01 8 1 0.44 -0.08 -0.13 0.01 0.01 0.02 0.00 -0.01 0.01 9 6 -0.16 -0.04 0.02 0.01 -0.03 0.04 0.01 0.01 -0.01 10 6 0.17 -0.02 -0.05 -0.03 0.00 -0.02 0.01 -0.01 0.00 11 8 -0.03 -0.04 -0.01 -0.10 -0.10 0.14 0.03 0.02 -0.03 12 8 0.03 0.08 0.02 0.03 0.02 -0.08 0.08 -0.04 -0.04 13 8 -0.10 0.06 -0.02 0.18 0.07 -0.08 0.00 -0.01 0.00 14 8 0.06 -0.02 -0.01 -0.14 -0.01 0.02 -0.07 0.02 0.05 15 6 -0.01 0.10 -0.02 0.23 0.10 -0.08 0.04 0.01 -0.06 16 1 -0.02 0.15 -0.03 0.44 0.21 -0.36 -0.27 -0.11 0.34 17 1 0.03 0.06 -0.01 0.35 0.17 0.25 -0.06 -0.18 -0.57 18 1 0.00 0.11 -0.02 -0.06 -0.06 -0.14 0.48 0.32 0.00 19 6 -0.04 0.01 0.02 -0.19 0.00 -0.01 -0.10 0.03 0.07 20 1 -0.08 0.01 0.03 -0.31 0.00 0.03 -0.03 0.02 0.05 21 1 -0.05 0.07 0.00 -0.18 0.02 -0.14 -0.11 0.06 0.15 22 1 -0.06 -0.05 0.05 -0.11 -0.01 0.05 -0.17 0.00 0.04 4 5 6 A A A Frequencies -- 43.7756 51.2477 66.1675 Red. masses -- 2.6806 1.0843 5.1893 Frc consts -- 0.0030 0.0017 0.0134 IR Inten -- 2.7785 0.0025 0.4294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.02 -0.05 -0.02 2 1 -0.01 -0.02 0.02 0.00 -0.01 0.00 0.02 -0.05 -0.01 3 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.02 -0.03 -0.02 4 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.02 -0.02 -0.03 5 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 -0.03 -0.02 6 1 -0.03 0.04 0.02 0.00 -0.01 0.00 -0.02 -0.02 -0.03 7 6 0.00 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.05 -0.02 8 1 -0.02 -0.01 0.02 0.01 0.00 -0.01 0.05 -0.05 -0.03 9 6 0.01 0.03 -0.04 0.01 0.00 0.00 0.11 0.01 -0.05 10 6 0.05 -0.02 0.00 -0.01 0.00 0.00 -0.08 -0.02 0.03 11 8 0.07 0.09 -0.13 0.03 0.00 0.00 0.29 0.07 -0.15 12 8 0.17 -0.08 -0.06 -0.03 0.01 0.01 -0.26 0.06 0.12 13 8 -0.06 -0.04 0.00 0.01 0.01 0.01 -0.02 0.01 0.06 14 8 -0.07 0.03 0.08 0.01 -0.02 -0.02 0.00 -0.07 -0.03 15 6 -0.06 -0.04 -0.02 0.02 0.02 0.02 0.11 0.07 0.04 16 1 0.25 0.05 -0.43 0.06 0.04 -0.03 0.15 0.16 -0.04 17 1 0.06 0.11 0.45 0.04 0.03 0.09 0.20 0.03 0.13 18 1 -0.51 -0.29 -0.11 -0.04 -0.02 0.01 0.05 0.06 0.02 19 6 -0.07 0.03 0.11 -0.04 0.00 -0.01 -0.21 -0.02 0.05 20 1 -0.05 0.05 0.10 0.46 -0.14 -0.21 -0.55 0.07 0.18 21 1 -0.08 0.04 0.14 -0.12 0.13 0.54 -0.19 0.07 -0.28 22 1 -0.10 0.01 0.10 -0.50 0.01 -0.35 -0.01 -0.15 0.29 7 8 9 A A A Frequencies -- 124.7526 153.4720 175.0675 Red. masses -- 3.8344 4.1505 4.4616 Frc consts -- 0.0352 0.0576 0.0806 IR Inten -- 3.8359 3.0391 5.6972 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.03 -0.12 -0.01 -0.04 -0.06 -0.07 0.05 2 1 0.12 -0.15 0.09 -0.19 -0.01 -0.10 -0.09 -0.06 0.02 3 6 0.07 0.08 -0.05 -0.10 0.01 0.08 -0.05 -0.19 0.12 4 1 0.07 0.17 -0.11 -0.16 0.00 0.17 -0.02 -0.36 0.19 5 6 0.07 0.10 -0.06 0.03 0.04 0.09 -0.09 -0.08 0.04 6 1 0.02 0.09 -0.07 0.08 0.08 0.13 -0.11 0.02 0.11 7 6 0.06 -0.06 0.05 -0.01 -0.01 -0.08 -0.01 0.01 -0.03 8 1 0.02 -0.05 0.07 0.02 -0.04 -0.12 0.00 0.06 0.00 9 6 0.03 0.09 -0.06 0.03 0.05 0.07 0.06 -0.01 -0.08 10 6 0.06 -0.06 0.03 0.05 -0.04 -0.09 -0.07 0.03 -0.04 11 8 -0.09 0.04 0.02 -0.06 0.08 0.06 0.09 -0.03 -0.07 12 8 0.03 -0.02 0.02 -0.05 -0.05 0.01 -0.06 0.02 -0.03 13 8 0.10 0.13 -0.11 0.11 -0.03 -0.01 0.20 0.09 -0.18 14 8 0.03 -0.13 0.00 0.22 -0.01 -0.15 -0.08 0.11 0.01 15 6 -0.20 0.00 0.13 -0.02 -0.12 -0.12 -0.09 -0.02 0.14 16 1 -0.28 -0.10 0.26 0.04 -0.25 -0.15 -0.18 -0.09 0.26 17 1 -0.42 0.18 0.07 -0.08 -0.06 -0.12 -0.31 0.18 0.12 18 1 -0.09 -0.16 0.23 -0.12 -0.10 -0.16 0.02 -0.24 0.25 19 6 -0.17 -0.09 -0.02 -0.08 0.09 0.17 0.12 0.08 0.07 20 1 -0.28 -0.14 0.01 -0.17 0.26 0.24 0.22 0.16 0.05 21 1 -0.18 0.04 -0.11 -0.11 0.29 0.17 0.13 -0.06 0.15 22 1 -0.18 -0.16 0.02 -0.17 -0.20 0.32 0.14 0.13 0.05 10 11 12 A A A Frequencies -- 198.3834 219.3325 269.6769 Red. masses -- 4.2132 3.9760 4.2855 Frc consts -- 0.0977 0.1127 0.1836 IR Inten -- 3.9624 6.5606 13.4910 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 0.09 -0.10 0.23 -0.05 0.04 -0.01 0.11 2 1 0.14 -0.12 0.18 -0.09 0.51 -0.16 0.14 -0.04 0.20 3 6 0.05 -0.15 0.02 -0.08 -0.03 0.01 0.01 0.05 -0.10 4 1 0.09 -0.27 0.05 -0.04 -0.17 0.04 0.08 0.12 -0.25 5 6 0.03 -0.02 -0.04 -0.12 -0.10 0.03 -0.14 -0.04 -0.09 6 1 0.00 0.02 0.00 -0.21 -0.10 0.00 -0.28 -0.14 -0.18 7 6 -0.12 0.06 0.09 -0.12 0.09 0.05 -0.09 0.02 0.14 8 1 -0.19 0.14 0.20 -0.22 0.00 0.02 -0.18 0.09 0.24 9 6 -0.08 -0.07 -0.08 0.00 -0.05 -0.02 0.01 0.02 0.05 10 6 0.03 0.02 -0.05 0.07 0.05 0.11 -0.04 0.00 -0.02 11 8 -0.08 -0.08 -0.06 0.08 -0.06 -0.03 0.20 -0.12 0.14 12 8 0.07 0.02 -0.08 0.13 0.00 0.09 0.02 0.11 -0.13 13 8 -0.15 0.02 -0.02 0.06 0.00 -0.06 0.03 0.08 0.06 14 8 0.18 0.00 -0.12 0.14 -0.05 0.04 0.02 -0.04 -0.08 15 6 0.06 0.16 0.13 0.00 -0.03 0.02 -0.12 -0.03 -0.14 16 1 -0.01 0.36 0.15 -0.03 -0.04 0.06 -0.03 -0.24 -0.19 17 1 0.17 0.07 0.17 -0.06 0.02 0.01 -0.20 0.02 -0.18 18 1 0.17 0.13 0.18 0.03 -0.09 0.05 -0.26 0.03 -0.21 19 6 -0.05 0.08 0.08 -0.11 -0.02 -0.14 0.03 -0.02 0.09 20 1 -0.14 0.18 0.14 -0.26 -0.20 -0.14 0.06 0.12 0.12 21 1 -0.07 0.23 0.05 -0.13 0.17 -0.28 0.03 -0.05 0.14 22 1 -0.10 -0.13 0.20 -0.14 -0.02 -0.17 0.02 -0.12 0.16 13 14 15 A A A Frequencies -- 300.2513 356.0283 429.8941 Red. masses -- 4.3282 3.1532 4.2246 Frc consts -- 0.2299 0.2355 0.4600 IR Inten -- 16.2105 1.1999 2.5408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.17 -0.01 0.00 -0.10 0.14 0.18 0.19 0.00 2 1 -0.04 0.34 -0.10 0.05 -0.33 0.27 0.21 0.56 -0.12 3 6 -0.03 0.15 -0.02 -0.04 0.18 -0.09 0.20 -0.06 0.04 4 1 -0.04 0.29 -0.09 -0.04 0.51 -0.30 0.31 -0.30 0.04 5 6 -0.02 -0.04 0.08 -0.10 -0.04 0.01 -0.10 -0.05 0.04 6 1 -0.06 -0.10 0.02 -0.12 -0.17 -0.10 -0.32 -0.10 -0.04 7 6 0.00 -0.02 0.09 -0.02 0.00 0.07 0.00 0.00 0.06 8 1 0.01 -0.07 0.03 0.02 0.11 0.15 -0.10 0.07 0.17 9 6 -0.01 -0.05 0.00 -0.02 -0.05 0.05 0.00 0.03 0.07 10 6 -0.02 -0.04 0.01 -0.05 0.03 -0.04 -0.10 -0.03 -0.11 11 8 -0.07 0.07 -0.12 0.00 0.04 -0.05 -0.05 0.11 0.00 12 8 -0.01 0.17 -0.15 0.00 -0.11 0.02 -0.06 -0.24 0.00 13 8 0.05 -0.10 -0.07 0.07 -0.08 -0.03 0.03 0.03 0.05 14 8 -0.05 -0.13 -0.05 0.04 0.10 -0.03 -0.05 0.00 -0.12 15 6 0.11 -0.05 0.12 0.09 -0.08 0.08 -0.01 0.01 0.00 16 1 0.02 0.10 0.19 0.03 0.01 0.12 0.01 -0.05 0.00 17 1 0.12 -0.04 0.15 0.08 -0.06 0.10 -0.03 0.02 -0.02 18 1 0.23 -0.12 0.20 0.15 -0.13 0.13 -0.03 0.04 -0.02 19 6 0.06 -0.13 0.16 -0.02 0.12 -0.09 0.00 0.01 -0.02 20 1 0.16 0.08 0.19 -0.07 0.03 -0.10 0.03 0.11 0.00 21 1 0.07 -0.23 0.27 -0.02 0.17 -0.14 0.00 -0.05 0.01 22 1 0.07 -0.22 0.23 -0.03 0.13 -0.11 0.01 -0.04 0.02 16 17 18 A A A Frequencies -- 444.1576 570.2528 609.3856 Red. masses -- 4.7355 5.3614 4.0699 Frc consts -- 0.5504 1.0272 0.8905 IR Inten -- 17.0036 14.9599 3.4461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.06 -0.05 0.08 0.11 0.02 -0.01 0.00 2 1 -0.08 0.17 -0.03 -0.07 0.12 0.07 0.07 -0.42 0.21 3 6 0.01 0.19 0.16 -0.06 0.03 0.05 0.01 0.00 -0.02 4 1 -0.09 0.48 0.10 0.01 -0.19 0.11 0.05 -0.19 0.05 5 6 0.16 0.03 0.18 -0.07 0.18 -0.13 -0.05 0.08 -0.05 6 1 0.43 0.16 0.31 -0.37 0.34 -0.04 0.38 0.07 0.00 7 6 0.04 -0.01 0.07 0.05 0.05 0.03 -0.01 0.23 -0.15 8 1 0.25 0.01 -0.02 -0.20 0.11 0.20 0.03 0.27 -0.13 9 6 -0.09 -0.09 -0.10 0.18 0.22 -0.23 -0.17 -0.02 0.10 10 6 -0.07 0.00 -0.04 0.13 -0.02 -0.11 -0.04 0.19 0.02 11 8 0.13 -0.22 -0.02 0.02 -0.10 0.15 0.07 0.02 0.02 12 8 -0.03 -0.13 0.01 -0.05 -0.05 0.06 0.08 -0.07 0.12 13 8 -0.08 0.04 -0.12 -0.09 -0.17 -0.06 0.03 -0.03 -0.06 14 8 -0.02 0.00 -0.07 -0.07 0.00 -0.04 -0.07 -0.10 -0.11 15 6 -0.08 0.08 -0.06 0.09 -0.11 0.05 0.03 -0.04 0.02 16 1 -0.08 0.09 -0.06 0.00 0.19 0.08 -0.01 0.05 0.04 17 1 -0.08 0.08 -0.05 0.19 -0.16 0.13 0.04 -0.03 0.05 18 1 -0.06 0.03 -0.05 0.19 -0.17 0.13 0.08 -0.08 0.06 19 6 0.00 0.01 -0.01 -0.01 -0.02 0.01 -0.01 -0.15 0.06 20 1 0.02 0.06 0.00 0.05 0.07 0.01 0.09 0.15 0.10 21 1 0.00 -0.02 0.01 0.00 -0.08 0.04 0.01 -0.27 0.16 22 1 0.00 -0.01 0.01 0.01 -0.03 0.03 0.02 -0.23 0.15 19 20 21 A A A Frequencies -- 634.7898 660.5468 708.8702 Red. masses -- 4.6845 4.8962 2.8210 Frc consts -- 1.1122 1.2587 0.8352 IR Inten -- 9.3549 15.8400 21.5740 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.12 0.07 0.18 -0.06 0.10 0.11 2 1 0.04 0.03 0.00 -0.05 0.11 0.21 0.03 0.31 0.09 3 6 0.02 0.03 -0.02 -0.15 -0.07 -0.11 -0.08 -0.11 -0.11 4 1 0.00 0.02 0.02 -0.10 0.09 -0.26 0.04 -0.35 -0.09 5 6 0.04 0.00 0.04 0.10 -0.15 -0.06 0.04 0.09 -0.13 6 1 0.15 -0.10 -0.01 0.27 -0.14 -0.02 0.66 0.15 0.01 7 6 -0.09 0.04 0.00 0.09 0.10 0.08 0.08 -0.07 0.11 8 1 -0.69 0.11 0.38 0.40 0.17 -0.03 0.30 -0.11 -0.04 9 6 -0.14 -0.09 0.12 0.21 -0.09 -0.07 -0.15 0.01 0.09 10 6 0.40 -0.12 -0.23 0.10 0.09 -0.07 -0.02 -0.07 0.00 11 8 0.04 0.01 -0.04 -0.12 -0.01 -0.10 0.06 0.04 0.03 12 8 -0.11 0.04 0.08 0.02 -0.05 0.10 -0.03 -0.01 -0.05 13 8 0.03 0.03 -0.03 0.03 0.09 0.15 0.01 -0.02 -0.05 14 8 -0.10 0.02 0.05 -0.08 -0.03 -0.09 0.02 0.02 0.02 15 6 -0.01 0.02 -0.01 -0.04 0.06 -0.02 0.02 -0.03 0.01 16 1 -0.01 -0.01 0.00 0.07 -0.23 -0.08 -0.02 0.07 0.03 17 1 -0.03 0.03 -0.01 -0.10 0.06 -0.11 0.04 -0.03 0.04 18 1 -0.01 0.01 -0.01 -0.17 0.17 -0.12 0.06 -0.06 0.04 19 6 0.00 -0.01 0.00 0.00 -0.04 0.01 0.00 0.04 -0.01 20 1 0.03 -0.01 -0.01 0.08 0.17 0.04 -0.03 -0.06 -0.03 21 1 0.00 -0.05 0.02 0.01 -0.15 0.09 0.00 0.08 -0.05 22 1 0.01 0.03 -0.01 0.02 -0.09 0.07 -0.01 0.07 -0.04 22 23 24 A A A Frequencies -- 819.3071 829.6103 839.0178 Red. masses -- 1.3695 1.6788 1.8298 Frc consts -- 0.5416 0.6808 0.7589 IR Inten -- 7.7336 28.7889 21.1854 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.02 -0.13 -0.05 0.02 -0.05 -0.02 2 1 0.05 0.05 -0.01 -0.16 0.51 -0.42 0.11 0.24 -0.06 3 6 0.03 -0.04 0.00 -0.03 -0.03 0.00 0.02 -0.13 -0.05 4 1 0.05 0.32 -0.27 -0.12 0.22 -0.05 -0.04 0.49 -0.35 5 6 -0.11 -0.03 0.02 0.03 0.02 -0.03 0.00 -0.04 0.09 6 1 0.67 0.29 0.36 0.01 0.03 -0.03 -0.18 0.00 0.08 7 6 -0.03 0.02 -0.05 0.10 -0.04 0.06 -0.07 0.02 0.03 8 1 -0.28 0.06 0.12 -0.40 0.13 0.44 0.51 -0.06 -0.34 9 6 0.05 0.03 -0.05 -0.03 -0.01 0.02 -0.01 0.07 0.02 10 6 -0.02 -0.02 0.01 -0.04 0.07 0.05 0.07 0.01 -0.02 11 8 -0.02 0.00 0.01 0.01 0.01 0.01 0.03 0.04 0.07 12 8 -0.01 0.00 -0.02 0.05 0.01 0.05 0.01 0.01 0.04 13 8 0.00 0.00 0.03 0.00 0.00 -0.01 -0.04 -0.04 -0.07 14 8 0.02 0.00 0.03 -0.03 -0.01 -0.06 -0.02 0.00 -0.02 15 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 0.02 -0.02 16 1 0.02 -0.06 0.00 -0.01 0.03 0.00 -0.09 0.22 0.01 17 1 0.00 -0.01 0.00 0.01 0.00 0.01 0.03 0.01 0.04 18 1 -0.01 0.00 0.00 0.01 -0.01 0.01 0.07 -0.06 0.05 19 6 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 20 1 -0.02 -0.08 0.00 0.05 0.18 0.01 0.03 0.09 0.01 21 1 0.00 0.02 -0.02 0.01 -0.05 0.04 0.00 -0.03 0.03 22 1 0.00 0.01 -0.01 0.01 -0.02 0.03 0.01 -0.03 0.02 25 26 27 A A A Frequencies -- 907.7004 924.3535 935.9331 Red. masses -- 2.3104 2.8314 1.8023 Frc consts -- 1.1216 1.4254 0.9302 IR Inten -- 48.8861 6.4320 0.8765 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.14 -0.02 0.04 0.06 -0.03 0.15 -0.04 2 1 -0.13 0.55 -0.23 0.06 -0.08 0.16 -0.01 -0.48 0.24 3 6 0.00 -0.01 0.07 -0.04 -0.01 -0.15 0.00 -0.15 0.09 4 1 0.02 0.28 -0.15 0.00 -0.25 -0.02 -0.09 0.59 -0.27 5 6 0.05 0.04 -0.08 0.07 -0.07 0.16 0.07 0.03 -0.06 6 1 -0.29 -0.04 -0.17 -0.02 -0.28 -0.04 -0.29 -0.01 -0.12 7 6 -0.02 0.08 -0.14 0.10 0.02 -0.09 0.07 -0.01 0.00 8 1 0.17 0.30 -0.03 -0.42 0.25 0.36 -0.28 -0.03 0.16 9 6 -0.04 -0.03 0.01 0.10 0.01 0.05 -0.04 -0.01 0.03 10 6 -0.03 0.03 -0.07 -0.07 0.03 -0.02 -0.02 -0.01 0.01 11 8 0.00 -0.01 -0.02 0.01 0.05 0.07 0.01 0.01 0.00 12 8 -0.04 -0.02 -0.06 -0.02 -0.02 -0.04 0.00 -0.01 -0.01 13 8 0.02 0.02 0.02 -0.05 -0.07 -0.09 0.01 0.00 0.00 14 8 0.06 0.02 0.10 0.04 0.01 0.05 0.00 0.00 0.00 15 6 0.02 -0.02 0.01 -0.08 0.09 -0.06 0.00 -0.01 0.00 16 1 0.04 -0.08 0.00 -0.18 0.42 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.01 0.00 0.06 0.05 0.01 -0.01 0.00 18 1 -0.02 0.02 -0.02 0.08 -0.08 0.06 0.00 0.01 0.00 19 6 0.00 -0.10 0.06 0.00 -0.05 0.04 0.00 0.01 0.00 20 1 -0.11 -0.39 0.00 -0.06 -0.24 0.00 -0.01 -0.02 0.00 21 1 -0.01 0.07 -0.05 0.00 0.04 -0.04 0.00 0.01 -0.01 22 1 -0.03 0.01 -0.04 -0.01 0.02 -0.03 0.00 0.02 -0.01 28 29 30 A A A Frequencies -- 984.0026 991.6754 1065.6314 Red. masses -- 2.8082 2.7555 1.2735 Frc consts -- 1.6020 1.5966 0.8520 IR Inten -- 4.6900 51.5423 3.4733 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.19 0.02 0.02 0.11 0.00 0.00 0.00 2 1 0.09 0.23 0.13 -0.28 0.04 -0.15 -0.02 0.00 -0.01 3 6 -0.01 -0.02 -0.09 0.02 0.07 0.18 0.00 0.00 0.01 4 1 0.18 -0.09 -0.26 0.19 0.06 -0.07 0.01 0.01 -0.01 5 6 0.05 0.08 0.11 0.01 -0.10 -0.17 0.00 0.00 0.00 6 1 -0.31 0.15 0.10 0.36 -0.32 -0.26 0.03 -0.07 -0.05 7 6 -0.03 -0.09 -0.21 -0.08 -0.03 -0.08 0.00 0.00 0.00 8 1 -0.39 -0.34 -0.19 -0.13 -0.23 -0.19 0.00 0.00 0.00 9 6 -0.06 -0.01 -0.03 0.09 -0.02 0.07 0.00 0.00 0.01 10 6 0.00 -0.04 0.10 0.02 -0.05 0.06 0.00 0.00 0.00 11 8 0.00 -0.03 -0.03 0.00 0.05 0.03 0.00 0.01 0.01 12 8 0.03 0.03 0.02 0.02 0.02 0.02 0.00 0.00 0.00 13 8 0.01 0.02 0.02 -0.01 -0.06 -0.04 -0.06 -0.01 0.01 14 8 -0.03 -0.03 -0.05 -0.02 -0.02 -0.03 -0.01 -0.01 0.00 15 6 0.03 -0.02 0.03 -0.08 0.07 -0.06 0.12 0.02 -0.06 16 1 0.09 -0.21 -0.01 -0.17 0.39 0.00 -0.06 -0.28 0.19 17 1 -0.01 -0.01 -0.04 0.03 0.02 0.06 -0.48 0.57 0.01 18 1 -0.06 0.06 -0.04 0.09 -0.08 0.06 0.06 -0.51 0.14 19 6 -0.01 0.07 -0.05 -0.01 0.06 -0.04 0.01 0.00 -0.01 20 1 0.11 0.36 0.00 0.07 0.26 0.00 -0.02 0.02 0.01 21 1 0.01 -0.10 0.06 0.00 -0.06 0.04 0.00 0.06 0.01 22 1 0.03 -0.02 0.05 0.02 -0.02 0.04 -0.03 -0.06 0.01 31 32 33 A A A Frequencies -- 1068.6401 1078.9279 1109.3673 Red. masses -- 1.2584 1.0634 4.5013 Frc consts -- 0.8467 0.7294 3.2639 IR Inten -- 3.0160 10.9433 42.6705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.02 0.01 2 1 -0.02 -0.02 -0.01 0.53 0.27 0.33 0.10 0.06 0.06 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 1 0.02 -0.01 -0.02 -0.46 0.22 0.48 0.03 -0.02 -0.02 5 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.01 0.03 -0.04 6 1 -0.01 0.02 0.01 0.06 -0.08 -0.08 -0.15 0.35 0.19 7 6 0.00 0.00 0.00 0.01 0.01 -0.04 0.01 -0.05 0.04 8 1 0.01 0.03 0.02 -0.06 -0.06 -0.06 -0.24 -0.53 -0.24 9 6 0.00 0.00 0.00 0.02 -0.01 0.01 -0.03 -0.02 0.00 10 6 -0.01 0.00 0.00 0.00 -0.02 0.01 0.02 0.01 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 0.03 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.11 -0.17 0.06 14 8 -0.05 0.00 0.04 0.00 -0.01 0.00 0.00 0.27 -0.12 15 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.08 0.20 -0.03 16 1 0.00 0.03 -0.02 -0.02 0.04 0.00 -0.02 -0.08 0.02 17 1 0.05 -0.06 0.00 0.00 0.01 0.01 -0.09 0.17 -0.01 18 1 -0.01 0.05 -0.01 0.02 -0.02 0.01 -0.02 -0.04 0.05 19 6 0.11 -0.02 -0.07 0.00 0.01 -0.01 -0.03 -0.28 0.05 20 1 -0.20 0.17 0.09 0.01 0.06 0.00 -0.08 -0.17 0.03 21 1 -0.03 0.61 0.06 0.00 0.00 0.01 -0.06 0.15 -0.08 22 1 -0.29 -0.63 0.16 0.00 -0.03 0.02 -0.06 -0.07 -0.07 34 35 36 A A A Frequencies -- 1113.1505 1115.1641 1119.1984 Red. masses -- 3.1317 1.5911 1.7570 Frc consts -- 2.2863 1.1658 1.2967 IR Inten -- 90.2323 44.4345 62.9771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 2 1 -0.03 0.01 -0.01 0.04 0.04 0.03 -0.01 -0.04 0.00 3 6 0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 4 1 -0.02 0.04 0.03 0.03 -0.03 -0.03 0.00 -0.03 0.01 5 6 0.02 -0.04 0.04 0.00 0.00 -0.01 0.01 -0.01 -0.01 6 1 0.30 -0.58 -0.33 -0.10 0.21 0.14 -0.10 0.18 0.13 7 6 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 8 1 -0.20 -0.32 -0.12 -0.11 -0.23 -0.13 0.09 0.16 0.11 9 6 0.03 0.05 -0.01 0.01 -0.04 0.02 0.00 -0.02 0.01 10 6 0.01 0.00 0.03 0.00 0.03 -0.01 0.00 -0.02 0.00 11 8 0.01 0.03 0.04 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 12 8 0.01 0.01 0.02 0.02 0.01 0.02 -0.01 0.00 -0.02 13 8 -0.13 0.15 -0.09 0.00 0.08 0.05 0.00 0.08 0.05 14 8 0.00 0.15 -0.07 -0.05 -0.03 -0.06 0.06 0.09 0.06 15 6 0.10 -0.18 0.07 -0.01 -0.09 -0.08 0.00 -0.09 -0.07 16 1 0.12 -0.13 -0.04 -0.20 0.43 0.05 -0.19 0.38 0.05 17 1 0.03 -0.15 -0.07 0.10 -0.04 0.17 0.09 -0.03 0.17 18 1 -0.10 0.16 -0.12 0.26 -0.26 0.12 0.25 -0.26 0.12 19 6 -0.01 -0.16 0.03 0.06 0.03 0.08 -0.07 -0.09 -0.08 20 1 -0.05 -0.10 0.02 -0.15 -0.44 -0.01 0.16 0.48 0.01 21 1 -0.03 0.09 -0.05 0.02 0.27 -0.17 -0.03 -0.31 0.19 22 1 -0.04 -0.03 -0.05 -0.08 0.17 -0.14 0.08 -0.21 0.15 37 38 39 A A A Frequencies -- 1174.3001 1184.3949 1206.4414 Red. masses -- 1.4250 1.8062 1.7103 Frc consts -- 1.1577 1.4928 1.4667 IR Inten -- 34.1306 54.4365 13.3720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.08 0.03 0.03 0.04 0.00 0.04 -0.01 2 1 0.56 0.24 0.35 -0.10 -0.08 -0.03 0.15 0.00 0.12 3 6 -0.06 0.05 0.10 0.00 0.03 -0.03 -0.01 0.00 0.03 4 1 0.44 -0.19 -0.44 -0.20 0.01 0.25 0.03 -0.03 -0.01 5 6 0.03 -0.03 -0.03 0.04 -0.13 -0.09 0.00 -0.01 0.00 6 1 -0.08 0.11 0.08 -0.27 0.63 0.46 0.07 -0.11 -0.07 7 6 0.03 0.00 0.00 -0.02 -0.05 -0.03 -0.06 -0.14 -0.08 8 1 -0.04 -0.01 0.01 0.05 0.11 0.08 0.37 0.70 0.41 9 6 0.02 -0.01 0.03 0.04 -0.04 0.09 -0.04 0.03 -0.04 10 6 -0.01 0.01 -0.01 0.00 0.01 0.00 0.02 -0.05 0.06 11 8 0.00 0.01 0.01 0.01 0.05 0.03 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.01 0.01 0.04 0.04 0.04 13 8 -0.03 0.01 -0.03 -0.07 0.02 -0.09 0.02 0.00 0.02 14 8 0.01 0.00 0.01 0.00 0.01 -0.01 -0.03 0.03 -0.07 15 6 0.01 -0.01 0.01 0.04 -0.02 0.05 -0.01 0.00 -0.01 16 1 0.02 -0.03 -0.01 0.08 -0.08 -0.03 -0.01 -0.02 0.01 17 1 -0.04 0.01 -0.05 -0.12 0.03 -0.15 0.04 -0.01 0.06 18 1 -0.06 0.04 -0.04 -0.17 0.12 -0.10 0.06 -0.03 0.03 19 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 -0.02 0.04 20 1 0.00 0.02 0.00 -0.02 -0.01 0.01 -0.02 -0.04 0.02 21 1 0.00 -0.03 0.03 0.00 0.00 -0.02 0.00 0.13 -0.16 22 1 0.01 -0.02 0.02 -0.02 0.02 -0.03 -0.08 0.11 -0.14 40 41 42 A A A Frequencies -- 1237.1358 1238.1343 1244.9738 Red. masses -- 1.0615 1.0577 1.1499 Frc consts -- 0.9572 0.9554 1.0501 IR Inten -- 18.6459 35.3918 29.7831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 1 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.01 -0.03 5 6 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.03 0.06 0.01 6 1 -0.01 0.01 0.01 0.00 0.00 0.01 0.02 -0.02 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 8 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 0.00 9 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.03 -0.03 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.05 0.02 -0.04 0.03 0.02 0.04 16 1 0.01 -0.02 -0.01 -0.44 -0.11 0.56 0.00 0.32 -0.06 17 1 0.00 0.02 0.03 0.31 -0.14 0.21 -0.09 -0.21 -0.55 18 1 0.04 0.02 0.01 -0.52 -0.05 -0.20 -0.35 -0.36 0.01 19 6 -0.06 0.02 0.03 0.00 0.00 0.00 0.01 0.00 0.03 20 1 0.67 -0.16 -0.26 0.02 -0.01 -0.01 0.09 0.15 0.03 21 1 -0.01 0.21 -0.45 0.00 0.01 -0.01 0.06 -0.15 -0.33 22 1 0.14 -0.27 0.34 0.01 -0.01 0.01 -0.29 -0.07 -0.15 43 44 45 A A A Frequencies -- 1246.0340 1258.1807 1287.9872 Red. masses -- 1.1423 3.9662 3.6572 Frc consts -- 1.0449 3.6993 3.5746 IR Inten -- 24.8315 381.3972 283.0293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.03 -0.01 -0.01 -0.03 -0.03 2 1 -0.02 0.00 -0.01 0.04 0.00 0.02 -0.08 0.00 -0.09 3 6 0.00 0.01 0.00 0.02 -0.04 0.00 0.01 -0.02 -0.02 4 1 0.00 0.00 0.00 0.04 0.03 -0.05 0.06 0.00 -0.10 5 6 0.02 -0.03 0.00 -0.12 0.25 0.02 -0.04 0.14 0.02 6 1 -0.03 0.02 0.03 0.13 0.01 -0.11 -0.10 0.08 -0.01 7 6 0.02 0.05 0.01 -0.07 -0.20 0.00 0.04 0.22 0.00 8 1 -0.04 -0.04 -0.04 0.12 -0.02 0.03 0.15 0.25 0.02 9 6 -0.02 0.01 -0.01 0.19 -0.17 0.14 0.13 -0.12 0.12 10 6 0.00 -0.03 0.02 -0.01 0.16 -0.11 0.02 -0.26 0.18 11 8 0.00 0.01 0.01 -0.01 -0.04 -0.04 -0.01 -0.03 -0.04 12 8 -0.01 -0.01 -0.02 0.03 0.02 0.03 -0.03 -0.02 -0.04 13 8 0.00 0.00 0.00 -0.04 -0.01 -0.06 -0.03 0.01 -0.04 14 8 0.01 0.00 0.01 0.02 0.00 0.04 -0.03 0.02 -0.07 15 6 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 0.01 -0.03 0.00 16 1 -0.01 -0.17 0.04 -0.06 -0.12 0.07 -0.06 0.14 0.03 17 1 0.05 0.12 0.30 -0.06 0.29 0.43 -0.15 0.17 0.07 18 1 0.18 0.20 -0.01 0.12 0.52 -0.15 -0.07 0.24 -0.13 19 6 0.03 0.00 0.05 -0.01 -0.01 0.01 -0.01 -0.04 0.00 20 1 0.04 0.30 0.09 0.06 -0.02 -0.02 0.10 0.21 0.01 21 1 0.10 -0.25 -0.48 0.04 -0.19 -0.09 -0.09 0.48 0.00 22 1 -0.51 -0.06 -0.32 -0.11 -0.15 0.04 0.26 0.33 -0.07 46 47 48 A A A Frequencies -- 1333.5772 1337.5493 1710.4143 Red. masses -- 1.1961 1.3295 7.8539 Frc consts -- 1.2533 1.4014 13.5375 IR Inten -- 45.3159 149.1284 6.6307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.55 0.03 -0.05 2 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.22 -0.14 -0.34 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.55 -0.02 0.09 4 1 0.00 0.00 0.00 0.01 0.00 -0.02 -0.29 -0.17 -0.27 5 6 -0.01 0.01 0.00 -0.01 0.03 0.00 0.01 0.01 0.02 6 1 0.00 0.02 0.01 -0.03 0.03 0.01 -0.02 -0.07 -0.02 7 6 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.02 0.02 8 1 -0.01 -0.03 -0.01 0.04 0.07 0.02 0.02 -0.07 -0.03 9 6 0.03 -0.03 0.02 0.04 -0.03 0.04 0.01 0.03 0.02 10 6 0.00 0.03 -0.02 0.01 -0.07 0.05 0.03 0.02 0.03 11 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 13 8 -0.03 0.03 -0.03 -0.03 0.02 -0.03 0.00 0.00 0.00 14 8 0.00 -0.03 0.02 -0.01 0.05 -0.04 0.00 0.00 0.00 15 6 -0.04 0.06 -0.01 -0.03 0.04 -0.01 0.00 0.00 0.00 16 1 0.11 -0.45 -0.04 0.08 -0.33 -0.03 0.00 -0.01 0.00 17 1 0.34 -0.31 0.01 0.25 -0.22 0.01 0.00 0.00 0.00 18 1 0.19 -0.37 0.22 0.14 -0.27 0.16 0.00 0.00 0.00 19 6 -0.01 -0.05 0.01 0.01 0.07 -0.01 0.00 0.00 0.00 20 1 0.11 0.31 0.06 -0.15 -0.43 -0.09 0.00 -0.01 0.00 21 1 -0.05 0.32 -0.07 0.07 -0.44 0.10 0.00 0.00 0.00 22 1 0.12 0.28 -0.13 -0.16 -0.38 0.19 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1790.0394 1814.8078 2671.3189 Red. masses -- 12.7833 12.6617 1.0907 Frc consts -- 24.1333 24.5700 4.5857 IR Inten -- 281.7620 627.6496 73.0329 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 -0.01 -0.02 0.01 0.05 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.06 0.00 -0.01 0.00 0.00 0.00 4 1 -0.01 -0.01 -0.01 0.03 0.01 0.04 0.00 0.00 0.00 5 6 0.03 -0.06 0.00 0.02 -0.09 -0.01 0.00 0.00 0.00 6 1 0.01 -0.01 0.02 0.06 0.02 0.03 0.00 0.00 0.00 7 6 0.03 0.07 0.00 -0.01 -0.08 -0.01 0.00 0.00 0.00 8 1 -0.07 -0.04 -0.03 -0.01 0.05 0.04 0.00 0.00 0.00 9 6 0.05 0.39 0.31 0.05 0.51 0.39 0.00 0.00 0.00 10 6 -0.36 -0.34 -0.41 0.27 0.29 0.30 0.00 0.00 0.00 11 8 -0.05 -0.24 -0.22 -0.06 -0.30 -0.27 0.00 0.00 0.00 12 8 0.24 0.20 0.28 -0.18 -0.15 -0.21 0.00 0.00 0.00 13 8 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 14 8 0.02 0.00 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 15 6 0.00 0.01 0.01 0.00 0.02 0.01 0.01 0.00 -0.01 16 1 0.03 -0.07 0.00 0.04 -0.09 0.00 0.01 0.00 -0.01 17 1 0.03 -0.01 0.02 0.03 -0.01 0.03 -0.08 -0.09 0.04 18 1 0.04 -0.01 0.02 0.05 -0.01 0.02 -0.05 0.05 0.12 19 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.08 -0.02 -0.03 20 1 0.02 0.10 0.00 -0.02 -0.08 0.00 0.04 -0.01 -0.01 21 1 0.00 0.03 -0.05 0.00 -0.02 0.04 -0.67 -0.12 -0.09 22 1 -0.02 0.02 -0.04 0.01 -0.03 0.03 -0.32 0.38 0.49 52 53 54 A A A Frequencies -- 2672.7063 2689.5045 2690.7826 Red. masses -- 1.0908 1.0918 1.0920 Frc consts -- 4.5908 4.6531 4.6582 IR Inten -- 40.5194 65.2831 59.1094 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 -0.01 0.07 -0.06 -0.05 -0.04 0.00 0.00 0.00 16 1 -0.09 -0.02 -0.02 0.57 0.11 0.48 0.01 0.00 0.01 17 1 0.37 0.41 -0.20 0.34 0.36 -0.24 0.01 0.01 -0.01 18 1 0.26 -0.26 -0.68 -0.15 0.09 0.29 0.00 0.00 -0.01 19 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.01 0.08 20 1 0.01 -0.01 0.01 0.00 0.00 0.01 -0.22 0.20 -0.69 21 1 -0.12 -0.02 -0.02 -0.01 0.00 0.00 -0.47 -0.07 -0.01 22 1 -0.07 0.08 0.10 -0.01 0.01 0.01 0.25 -0.24 -0.29 55 56 57 A A A Frequencies -- 2728.2193 2738.6298 2755.9517 Red. masses -- 1.0742 1.0714 1.0222 Frc consts -- 4.7106 4.7344 4.5744 IR Inten -- 164.5427 209.7474 16.5805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.04 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.03 -0.04 0.00 0.03 -0.04 0.00 0.00 0.00 6 1 -0.07 -0.41 0.53 -0.08 -0.44 0.58 0.00 -0.01 0.01 7 6 0.02 -0.04 0.04 -0.02 0.03 -0.04 0.00 0.00 0.00 8 1 -0.27 0.44 -0.52 0.25 -0.40 0.48 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 16 1 -0.01 0.00 -0.01 0.02 0.00 0.02 0.28 0.07 0.24 17 1 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.22 -0.22 0.12 18 1 0.00 0.00 0.01 0.01 -0.01 -0.02 0.10 -0.09 -0.27 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 20 1 0.00 0.00 0.01 0.01 -0.01 0.03 -0.16 0.12 -0.48 21 1 -0.01 0.00 0.00 -0.02 0.00 0.00 0.43 0.06 0.05 22 1 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.22 0.22 0.30 58 59 60 A A A Frequencies -- 2756.5521 2767.4867 2779.8315 Red. masses -- 1.0225 1.0749 1.0929 Frc consts -- 4.5777 4.8503 4.9761 IR Inten -- 30.3312 95.0265 105.3161 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.01 0.03 0.05 -0.02 -0.04 2 1 0.01 -0.01 -0.01 0.40 -0.19 -0.48 -0.46 0.22 0.55 3 6 0.00 0.00 0.00 -0.05 -0.02 -0.03 -0.05 -0.02 -0.03 4 1 -0.02 -0.01 -0.02 0.56 0.27 0.42 0.49 0.23 0.36 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.02 -0.03 -0.01 -0.03 0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.02 0.02 -0.03 -0.02 0.03 -0.03 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.39 0.09 0.32 0.01 0.00 0.01 0.01 0.00 0.01 17 1 -0.30 -0.31 0.17 0.00 0.00 0.00 -0.01 -0.01 0.00 18 1 0.14 -0.12 -0.37 0.00 0.00 0.00 0.00 0.00 -0.01 19 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.12 -0.09 0.35 0.00 0.00 0.00 0.01 0.00 0.02 21 1 -0.31 -0.04 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.16 -0.16 -0.22 0.00 0.00 0.00 0.01 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1515.098482343.453192944.71738 X 0.99987 -0.01610 -0.00050 Y 0.01607 0.99896 -0.04268 Z 0.00118 0.04267 0.99909 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05717 0.03696 0.02941 Rotational constants (GHZ): 1.19117 0.77012 0.61287 1 imaginary frequencies ignored. Zero-point vibrational energy 402538.2 (Joules/Mol) 96.20895 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.09 52.53 62.98 73.73 95.20 (Kelvin) 179.49 220.81 251.88 285.43 315.57 388.00 431.99 512.24 618.52 639.04 820.47 876.77 913.32 950.38 1019.90 1178.80 1193.62 1207.16 1305.98 1329.94 1346.60 1415.76 1426.80 1533.20 1537.53 1552.33 1596.13 1601.57 1604.47 1610.27 1689.55 1704.08 1735.80 1779.96 1781.40 1791.24 1792.76 1810.24 1853.12 1918.72 1924.43 2460.90 2575.46 2611.10 3843.43 3845.42 3869.59 3871.43 3925.29 3940.27 3965.19 3966.06 3981.79 3999.55 Zero-point correction= 0.153319 (Hartree/Particle) Thermal correction to Energy= 0.166666 Thermal correction to Enthalpy= 0.167610 Thermal correction to Gibbs Free Energy= 0.110908 Sum of electronic and zero-point Energies= 0.021625 Sum of electronic and thermal Energies= 0.034972 Sum of electronic and thermal Enthalpies= 0.035916 Sum of electronic and thermal Free Energies= -0.020786 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 104.584 45.765 119.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.726 Vibrational 102.807 39.803 47.312 Vibration 1 0.594 1.984 5.833 Vibration 2 0.594 1.982 5.440 Vibration 3 0.595 1.980 5.080 Vibration 4 0.596 1.977 4.769 Vibration 5 0.598 1.970 4.264 Vibration 6 0.610 1.928 3.025 Vibration 7 0.619 1.899 2.629 Vibration 8 0.627 1.873 2.380 Vibration 9 0.637 1.842 2.148 Vibration 10 0.647 1.812 1.965 Vibration 11 0.674 1.729 1.598 Vibration 12 0.693 1.673 1.416 Vibration 13 0.732 1.563 1.139 Vibration 14 0.791 1.405 0.859 Vibration 15 0.804 1.374 0.814 Vibration 16 0.926 1.096 0.504 Vibration 17 0.968 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.968131D-51 -51.014066 -117.464228 Total V=0 0.321736D+20 19.507500 44.917678 Vib (Bot) 0.959548D-65 -65.017933 -149.709324 Vib (Bot) 1 0.691382D+01 0.839718 1.933522 Vib (Bot) 2 0.566893D+01 0.753501 1.735000 Vib (Bot) 3 0.472501D+01 0.674402 1.552869 Vib (Bot) 4 0.403331D+01 0.605661 1.394587 Vib (Bot) 5 0.311856D+01 0.493954 1.137371 Vib (Bot) 6 0.163626D+01 0.213854 0.492416 Vib (Bot) 7 0.131987D+01 0.120532 0.277536 Vib (Bot) 8 0.114920D+01 0.060397 0.139069 Vib (Bot) 9 0.100572D+01 0.002477 0.005703 Vib (Bot) 10 0.902096D+00 -0.044747 -0.103034 Vib (Bot) 11 0.716759D+00 -0.144627 -0.333015 Vib (Bot) 12 0.633302D+00 -0.198389 -0.456807 Vib (Bot) 13 0.516177D+00 -0.287201 -0.661306 Vib (Bot) 14 0.405340D+00 -0.392181 -0.903030 Vib (Bot) 15 0.387920D+00 -0.411258 -0.946956 Vib (Bot) 16 0.269822D+00 -0.568922 -1.309991 Vib (Bot) 17 0.242665D+00 -0.614993 -1.416073 Vib (V=0) 0.318884D+06 5.503632 12.672582 Vib (V=0) 1 0.743187D+01 0.871098 2.005778 Vib (V=0) 2 0.619094D+01 0.791756 1.823086 Vib (V=0) 3 0.525139D+01 0.720274 1.658492 Vib (V=0) 4 0.456418D+01 0.659363 1.518239 Vib (V=0) 5 0.365839D+01 0.563290 1.297023 Vib (V=0) 6 0.221095D+01 0.344580 0.793424 Vib (V=0) 7 0.191141D+01 0.281353 0.647839 Vib (V=0) 8 0.175326D+01 0.243847 0.561479 Vib (V=0) 9 0.162315D+01 0.210359 0.484370 Vib (V=0) 10 0.153140D+01 0.185087 0.426180 Vib (V=0) 11 0.137392D+01 0.137963 0.317671 Vib (V=0) 12 0.130689D+01 0.116239 0.267650 Vib (V=0) 13 0.121864D+01 0.085874 0.197733 Vib (V=0) 14 0.114366D+01 0.058298 0.134235 Vib (V=0) 15 0.113284D+01 0.054167 0.124725 Vib (V=0) 16 0.106816D+01 0.028636 0.065936 Vib (V=0) 17 0.105578D+01 0.023572 0.054276 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.115749D+07 6.063517 13.961763 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000249509 -0.021776367 0.045644757 2 1 -0.000001671 -0.000000963 -0.000002639 3 6 0.004010275 -0.021131688 0.044425173 4 1 0.000001216 0.000001304 0.000001122 5 6 0.078876343 0.007078380 -0.055678612 6 1 -0.000000229 0.000006165 0.000005942 7 6 -0.082621828 0.035837992 -0.034397455 8 1 -0.000001385 0.000003928 0.000004064 9 6 -0.000030164 0.000000669 -0.000019390 10 6 -0.000018547 -0.000018482 -0.000043859 11 8 0.000005416 -0.000005251 0.000011322 12 8 0.000010909 -0.000003631 0.000015943 13 8 0.000012347 -0.000003401 0.000009341 14 8 0.000008718 0.000005436 0.000024108 15 6 -0.000005618 -0.000001459 0.000000452 16 1 0.000000387 0.000000583 0.000001472 17 1 0.000001351 0.000001843 -0.000000836 18 1 0.000001459 -0.000000163 0.000000112 19 6 0.000000233 0.000000178 -0.000000987 20 1 0.000000267 0.000001297 -0.000000689 21 1 0.000000510 0.000000966 0.000000765 22 1 -0.000000478 0.000002666 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.082621828 RMS 0.018933516 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064898918 RMS 0.009792708 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00023 0.00038 0.00087 0.00173 0.00598 Eigenvalues --- 0.01243 0.01367 0.01507 0.01602 0.01890 Eigenvalues --- 0.01990 0.02121 0.03556 0.03650 0.04133 Eigenvalues --- 0.04965 0.04971 0.05505 0.06011 0.06013 Eigenvalues --- 0.06040 0.06049 0.08724 0.08864 0.11300 Eigenvalues --- 0.11397 0.12939 0.13528 0.14258 0.14280 Eigenvalues --- 0.14840 0.14883 0.16983 0.18087 0.21618 Eigenvalues --- 0.21875 0.25863 0.25898 0.26281 0.26317 Eigenvalues --- 0.26459 0.26710 0.27339 0.27556 0.27700 Eigenvalues --- 0.27717 0.36143 0.36625 0.41292 0.43325 Eigenvalues --- 0.50455 0.50699 0.91114 0.916271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000011000.00002 Angle between quadratic step and forces= 84.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00352442 RMS(Int)= 0.00001620 Iteration 2 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01984 0.00000 0.00000 0.00000 0.00000 2.01985 R2 2.53576 -0.01990 0.00000 0.00000 0.00000 2.53576 R3 2.99105 -0.05300 0.00000 0.00000 0.00000 2.99105 R4 2.02109 0.00000 0.00000 0.00000 0.00000 2.02108 R5 2.99108 -0.05274 0.00000 0.00000 0.00000 2.99108 R6 2.03726 0.00001 0.00000 0.00005 0.00005 2.03731 R7 4.15740 -0.06490 0.00000 0.00000 0.00000 4.15740 R8 2.77517 0.00001 0.00000 0.00003 0.00003 2.77519 R9 2.04130 0.00000 0.00000 0.00002 0.00002 2.04132 R10 2.77099 0.00001 0.00000 0.00004 0.00004 2.77104 R11 2.28576 0.00001 0.00000 0.00004 0.00004 2.28580 R12 2.60792 -0.00001 0.00000 -0.00009 -0.00009 2.60783 R13 2.28776 0.00002 0.00000 0.00004 0.00004 2.28780 R14 2.60845 -0.00003 0.00000 -0.00012 -0.00012 2.60833 R15 2.74592 0.00000 0.00000 0.00002 0.00002 2.74594 R16 2.74727 0.00000 0.00000 0.00001 0.00001 2.74728 R17 2.06909 0.00000 0.00000 -0.00002 -0.00002 2.06907 R18 2.06755 0.00000 0.00000 -0.00001 -0.00001 2.06754 R19 2.07024 0.00000 0.00000 0.00008 0.00008 2.07032 R20 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R21 2.06924 0.00000 0.00000 0.00003 0.00003 2.06927 R22 2.07005 0.00000 0.00000 -0.00001 -0.00001 2.07004 A1 2.32250 0.00124 0.00000 -0.00003 -0.00003 2.32248 A2 2.11458 0.00125 0.00000 0.00003 0.00003 2.11461 A3 1.84610 -0.00249 0.00000 0.00000 0.00000 1.84610 A4 2.32684 0.00159 0.00000 0.00000 0.00000 2.32684 A5 1.84452 -0.00318 0.00000 0.00000 0.00000 1.84452 A6 2.11173 0.00159 0.00000 0.00000 0.00000 2.11173 A7 2.05448 -0.00025 0.00000 -0.00008 -0.00008 2.05440 A8 1.29676 0.00299 0.00000 0.00000 0.00000 1.29676 A9 2.08114 -0.00082 0.00000 0.00014 0.00014 2.08128 A10 1.81693 -0.00075 0.00000 -0.00004 -0.00004 1.81689 A11 2.07446 0.00068 0.00000 -0.00008 -0.00008 2.07439 A12 1.93241 -0.00122 0.00000 0.00009 0.00009 1.93250 A13 1.29580 0.00268 0.00000 0.00000 0.00000 1.29580 A14 2.03927 -0.00015 0.00000 -0.00001 -0.00001 2.03926 A15 2.11414 -0.00081 0.00000 0.00003 0.00003 2.11417 A16 1.83209 -0.00055 0.00000 -0.00010 -0.00010 1.83199 A17 1.92943 -0.00127 0.00000 0.00010 0.00010 1.92953 A18 2.05421 0.00062 0.00000 -0.00001 -0.00001 2.05419 A19 2.24644 -0.00001 0.00000 -0.00014 -0.00014 2.24630 A20 1.91087 0.00001 0.00000 0.00004 0.00004 1.91090 A21 2.12541 0.00000 0.00000 0.00010 0.00010 2.12551 A22 2.22282 -0.00001 0.00000 -0.00014 -0.00014 2.22268 A23 1.93843 0.00001 0.00000 0.00007 0.00007 1.93851 A24 2.12185 0.00000 0.00000 0.00007 0.00007 2.12192 A25 2.03396 0.00000 0.00000 0.00021 0.00021 2.03416 A26 2.02507 0.00000 0.00000 0.00006 0.00006 2.02513 A27 1.79182 0.00000 0.00000 0.00025 0.00025 1.79207 A28 1.89359 0.00000 0.00000 -0.00073 -0.00073 1.89285 A29 1.92837 0.00000 0.00000 0.00048 0.00048 1.92885 A30 1.95493 0.00000 0.00000 -0.00001 -0.00001 1.95492 A31 1.95556 0.00000 0.00000 -0.00008 -0.00008 1.95548 A32 1.93396 0.00000 0.00000 0.00009 0.00009 1.93405 A33 1.78943 0.00000 0.00000 0.00004 0.00004 1.78946 A34 1.92055 0.00000 0.00000 0.00019 0.00019 1.92074 A35 1.90138 0.00000 0.00000 -0.00027 -0.00027 1.90111 A36 1.95741 0.00000 0.00000 0.00000 0.00000 1.95741 A37 1.95881 0.00000 0.00000 0.00002 0.00002 1.95883 A38 1.93075 0.00000 0.00000 0.00002 0.00002 1.93077 D1 0.01250 0.00007 0.00000 -0.00013 -0.00013 0.01237 D2 3.13906 -0.00019 0.00000 -0.00004 -0.00004 3.13901 D3 -3.12677 0.00009 0.00000 -0.00009 -0.00009 -3.12686 D4 -0.00022 -0.00017 0.00000 0.00000 0.00000 -0.00022 D5 -3.13946 0.00014 0.00000 0.00004 0.00004 -3.13942 D6 1.41422 -0.00052 0.00000 0.00014 0.00014 1.41437 D7 -1.31014 0.00023 0.00000 0.00015 0.00015 -1.30998 D8 0.00016 0.00012 0.00000 0.00000 0.00000 0.00016 D9 -1.72935 -0.00054 0.00000 0.00011 0.00011 -1.72925 D10 1.82948 0.00021 0.00000 0.00011 0.00011 1.82959 D11 1.70962 0.00077 0.00000 -0.00003 -0.00003 1.70959 D12 0.00016 0.00012 0.00000 0.00000 0.00000 0.00016 D13 -1.83760 -0.00009 0.00000 -0.00008 -0.00008 -1.83768 D14 -1.44473 0.00056 0.00000 0.00005 0.00005 -1.44468 D15 3.12899 -0.00009 0.00000 0.00007 0.00007 3.12906 D16 1.29123 -0.00030 0.00000 -0.00001 -0.00001 1.29123 D17 -0.00013 -0.00010 0.00000 0.00000 0.00000 -0.00013 D18 1.99333 0.00029 0.00000 0.00000 0.00000 1.99333 D19 -2.05787 -0.00012 0.00000 -0.00002 -0.00002 -2.05788 D20 -2.01260 -0.00041 0.00000 0.00007 0.00007 -2.01253 D21 -0.01915 -0.00002 0.00000 0.00008 0.00008 -0.01907 D22 2.21285 -0.00043 0.00000 0.00006 0.00006 2.21290 D23 2.02199 0.00003 0.00000 0.00014 0.00014 2.02214 D24 -2.26773 0.00042 0.00000 0.00015 0.00015 -2.26759 D25 -0.03574 0.00001 0.00000 0.00013 0.00013 -0.03562 D26 2.56156 0.00125 0.00000 -0.00021 -0.00021 2.56135 D27 -0.61302 0.00125 0.00000 -0.00033 -0.00033 -0.61335 D28 -0.99031 0.00016 0.00000 -0.00026 -0.00026 -0.99057 D29 2.11830 0.00016 0.00000 -0.00039 -0.00039 2.11791 D30 1.11089 -0.00141 0.00000 -0.00030 -0.00030 1.11059 D31 -2.06369 -0.00141 0.00000 -0.00042 -0.00042 -2.06411 D32 2.86216 -0.00107 0.00000 -0.00076 -0.00076 2.86139 D33 -0.26590 -0.00107 0.00000 -0.00072 -0.00072 -0.26662 D34 -1.96285 0.00120 0.00000 -0.00070 -0.00070 -1.96355 D35 1.19228 0.00120 0.00000 -0.00065 -0.00065 1.19163 D36 0.14123 -0.00013 0.00000 -0.00076 -0.00076 0.14047 D37 -2.98683 -0.00013 0.00000 -0.00071 -0.00071 -2.98754 D38 3.13355 0.00000 0.00000 -0.00025 -0.00025 3.13330 D39 -0.03832 0.00000 0.00000 -0.00036 -0.00036 -0.03868 D40 -3.09032 0.00000 0.00000 0.00023 0.00023 -3.09009 D41 0.06390 0.00000 0.00000 0.00027 0.00027 0.06417 D42 2.88314 0.00000 0.00000 -0.00960 -0.00960 2.87354 D43 -1.32840 0.00000 0.00000 -0.00981 -0.00981 -1.33821 D44 0.79493 0.00000 0.00000 -0.00987 -0.00987 0.78506 D45 -3.02550 0.00000 0.00000 0.00350 0.00350 -3.02200 D46 -0.94012 0.00000 0.00000 0.00361 0.00361 -0.93651 D47 1.17936 0.00000 0.00000 0.00358 0.00358 1.18294 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.019230 0.001800 NO RMS Displacement 0.003525 0.001200 NO Predicted change in Energy=-4.860509D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C8H10O4|SL7514|09-Mar-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,0.5992067757,1.7844633427,-0.8663151333|H,1.2 792770347,1.9942677281,-1.6637715476|C,-0.7118890371,2.0137822046,-0.6 958827049|H,-1.463814554,2.4639076826,-1.308950278|C,-1.066153114,1.43 05714712,0.7322791913|H,-1.1067607815,2.1205762762,1.5596146817|C,1.08 34371619,1.0551893623,0.4523688157|H,1.572697334,1.6667332886,1.196339 1284|C,-1.8064036024,0.1657890254,0.8271914473|C,1.360296785,-0.384733 5633,0.4643197998|O,-1.7208901198,-0.6995004826,1.6680426318|O,1.97660 59397,-1.00738543,1.299841131|O,-2.7119486436,0.0833942425,-0.21095430 27|O,0.8294751671,-1.0012642335,-0.6507741819|C,-3.5239724691,-1.12016 22384,-0.2701385645|H,-4.3167921624,-0.8405642155,-0.971633992|H,-2.90 59927625,-1.9372331281,-0.6542647116|H,-3.9198835677,-1.3647466372,0.7 216330607|C,0.9841745823,-2.4453444741,-0.7156692249|H,0.60793747,-2.6 796366471,-1.7162282444|H,2.0387267024,-2.7154257982,-0.597403281|H,0. 3776942114,-2.903722046,0.073017549||Version=EM64W-G09RevD.01|State=1- A|HF=-0.1316937|RMSD=4.853e-010|RMSF=1.893e-002|ZeroPoint=0.1533187|Th ermal=0.1666656|Dipole=-0.6355266,0.5725554,-1.1678363|DipoleDeriv=-0. 1740251,-0.1357058,0.1657166,0.0397197,-0.1566218,-0.0722199,-0.107838 ,-0.0168522,-0.0612369,0.2146955,0.0724273,-0.109261,0.0446105,0.16630 42,0.0007658,-0.1197763,-0.009821,0.2074212,-0.1933933,0.105236,-0.139 5674,-0.0126033,-0.174533,-0.0124298,0.0935377,-0.1079998,-0.0352964,0 .2323418,-0.0878385,0.0880512,-0.0579601,0.2141308,-0.0209288,0.093427 6,-0.0275536,0.1517409,-0.3171639,-0.1266543,0.0306934,-0.6352893,-0.2 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 10:49:40 2017.