Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7144. 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\Initial Structure Optimisation.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=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 -1.59243 1.47621 -0.09529 H -2.66243 1.47621 -0.09529 C -0.91715 2.65119 -0.09529 H -1.45031 3.5789 -0.09529 C 0.27613 2.0501 -0.09529 H 0.6328 1.54553 -0.96884 C -0.47835 0.7421 -0.09529 H 0.13668 0.68419 -0.96895 C 1.68685 2.66773 -0.0955 C -0.21338 -0.77493 -0.09526 O 2.69998 1.9333 0.03775 O 0.96657 -1.21194 -0.07781 O 1.84607 4.08067 -0.24765 O -1.31197 -1.69015 -0.11514 C 3.23769 4.39731 -0.33727 H 3.35459 5.44852 -0.49908 H 3.72592 4.12018 0.57362 H 3.67385 3.86014 -1.15344 C -0.81643 -3.03133 -0.09106 H -1.63891 -3.71568 -0.101 H -0.20175 -3.19993 -0.9505 H -0.23785 -3.18191 0.79634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,7) 1.3342 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.3361 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.51 estimate D2E/DX2 ! ! R8 R(5,9) 1.54 estimate D2E/DX2 ! ! R9 R(7,8) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.54 estimate D2E/DX2 ! ! R11 R(9,11) 1.2584 estimate D2E/DX2 ! ! R12 R(9,13) 1.43 estimate D2E/DX2 ! ! R13 R(10,12) 1.2584 estimate D2E/DX2 ! ! R14 R(10,14) 1.43 estimate D2E/DX2 ! ! R15 R(13,15) 1.43 estimate D2E/DX2 ! ! R16 R(14,19) 1.43 estimate D2E/DX2 ! ! R17 R(15,16) 1.07 estimate D2E/DX2 ! ! R18 R(15,17) 1.07 estimate D2E/DX2 ! ! R19 R(15,18) 1.07 estimate D2E/DX2 ! ! R20 R(19,20) 1.07 estimate D2E/DX2 ! ! R21 R(19,21) 1.07 estimate D2E/DX2 ! ! R22 R(19,22) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,7) 146.6174 estimate D2E/DX2 ! ! A3 A(3,1,7) 93.496 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 93.1508 estimate D2E/DX2 ! ! A6 A(4,3,5) 146.6222 estimate D2E/DX2 ! ! A7 A(3,5,6) 120.6533 estimate D2E/DX2 ! ! A8 A(3,5,7) 86.7586 estimate D2E/DX2 ! ! A9 A(3,5,9) 129.62 estimate D2E/DX2 ! ! A10 A(6,5,7) 75.9996 estimate D2E/DX2 ! ! A11 A(6,5,9) 83.3189 estimate D2E/DX2 ! ! A12 A(7,5,9) 143.6214 estimate D2E/DX2 ! ! A13 A(1,7,5) 86.5946 estimate D2E/DX2 ! ! A14 A(1,7,8) 120.6465 estimate D2E/DX2 ! ! A15 A(1,7,10) 133.29 estimate D2E/DX2 ! ! A16 A(5,7,8) 76.0947 estimate D2E/DX2 ! ! A17 A(5,7,10) 140.1154 estimate D2E/DX2 ! ! A18 A(8,7,10) 81.2457 estimate D2E/DX2 ! ! A19 A(5,9,11) 120.2269 estimate D2E/DX2 ! ! A20 A(5,9,13) 119.8865 estimate D2E/DX2 ! ! A21 A(11,9,13) 119.8865 estimate D2E/DX2 ! ! A22 A(7,10,12) 120.2269 estimate D2E/DX2 ! ! A23 A(7,10,14) 119.8865 estimate D2E/DX2 ! ! A24 A(12,10,14) 119.8865 estimate D2E/DX2 ! ! A25 A(9,13,15) 109.5 estimate D2E/DX2 ! ! A26 A(10,14,19) 109.5 estimate D2E/DX2 ! ! A27 A(13,15,16) 109.4712 estimate D2E/DX2 ! ! A28 A(13,15,17) 109.4712 estimate D2E/DX2 ! ! A29 A(13,15,18) 109.4712 estimate D2E/DX2 ! ! A30 A(16,15,17) 109.4713 estimate D2E/DX2 ! ! A31 A(16,15,18) 109.4712 estimate D2E/DX2 ! ! A32 A(17,15,18) 109.4712 estimate D2E/DX2 ! ! A33 A(14,19,20) 109.4712 estimate D2E/DX2 ! ! A34 A(14,19,21) 109.4712 estimate D2E/DX2 ! ! A35 A(14,19,22) 109.4712 estimate D2E/DX2 ! ! A36 A(20,19,21) 109.4713 estimate D2E/DX2 ! ! A37 A(20,19,22) 109.4712 estimate D2E/DX2 ! ! A38 A(21,19,22) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(7,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,7,5) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,7,8) 108.3658 estimate D2E/DX2 ! ! D7 D(2,1,7,10) -0.0012 estimate D2E/DX2 ! ! D8 D(3,1,7,5) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,7,8) -71.6342 estimate D2E/DX2 ! ! D10 D(3,1,7,10) 179.9988 estimate D2E/DX2 ! ! D11 D(1,3,5,6) 71.6248 estimate D2E/DX2 ! ! D12 D(1,3,5,7) 0.0 estimate D2E/DX2 ! ! D13 D(1,3,5,9) 179.9895 estimate D2E/DX2 ! ! D14 D(4,3,5,6) -108.3752 estimate D2E/DX2 ! ! D15 D(4,3,5,7) 180.0 estimate D2E/DX2 ! ! D16 D(4,3,5,9) -0.0105 estimate D2E/DX2 ! ! D17 D(3,5,7,1) 0.0 estimate D2E/DX2 ! ! D18 D(3,5,7,8) 122.7374 estimate D2E/DX2 ! ! D19 D(3,5,7,10) -179.9986 estimate D2E/DX2 ! ! D20 D(6,5,7,1) -122.7118 estimate D2E/DX2 ! ! D21 D(6,5,7,8) 0.0256 estimate D2E/DX2 ! ! D22 D(6,5,7,10) 57.2896 estimate D2E/DX2 ! ! D23 D(9,5,7,1) -179.9863 estimate D2E/DX2 ! ! D24 D(9,5,7,8) -57.2489 estimate D2E/DX2 ! ! D25 D(9,5,7,10) 0.0151 estimate D2E/DX2 ! ! D26 D(3,5,9,11) 172.9627 estimate D2E/DX2 ! ! D27 D(3,5,9,13) -7.0373 estimate D2E/DX2 ! ! D28 D(6,5,9,11) -62.3266 estimate D2E/DX2 ! ! D29 D(6,5,9,13) 117.6734 estimate D2E/DX2 ! ! D30 D(7,5,9,11) -7.0551 estimate D2E/DX2 ! ! D31 D(7,5,9,13) 172.9449 estimate D2E/DX2 ! ! D32 D(1,7,10,12) -179.0801 estimate D2E/DX2 ! ! D33 D(1,7,10,14) 0.9199 estimate D2E/DX2 ! ! D34 D(5,7,10,12) 0.918 estimate D2E/DX2 ! ! D35 D(5,7,10,14) -179.082 estimate D2E/DX2 ! ! D36 D(8,7,10,12) 56.6227 estimate D2E/DX2 ! ! D37 D(8,7,10,14) -123.3773 estimate D2E/DX2 ! ! D38 D(5,9,13,15) -174.8233 estimate D2E/DX2 ! ! D39 D(11,9,13,15) 5.1767 estimate D2E/DX2 ! ! D40 D(7,10,14,19) -179.1531 estimate D2E/DX2 ! ! D41 D(12,10,14,19) 0.8469 estimate D2E/DX2 ! ! D42 D(9,13,15,16) 177.2514 estimate D2E/DX2 ! ! D43 D(9,13,15,17) -62.7486 estimate D2E/DX2 ! ! D44 D(9,13,15,18) 57.2514 estimate D2E/DX2 ! ! D45 D(10,14,19,20) 179.7191 estimate D2E/DX2 ! ! D46 D(10,14,19,21) -60.2809 estimate D2E/DX2 ! ! D47 D(10,14,19,22) 59.7191 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 -1.592425 1.476213 -0.095286 2 1 0 -2.662425 1.476213 -0.095286 3 6 0 -0.917151 2.651191 -0.095286 4 1 0 -1.450315 3.578895 -0.095286 5 6 0 0.276129 2.050101 -0.095286 6 1 0 0.632796 1.545529 -0.968840 7 6 0 -0.478349 0.742101 -0.095286 8 1 0 0.136680 0.684192 -0.968949 9 6 0 1.686851 2.667729 -0.095504 10 6 0 -0.213381 -0.774933 -0.095262 11 8 0 2.699979 1.933300 0.037745 12 8 0 0.966572 -1.211942 -0.077811 13 8 0 1.846071 4.080670 -0.247649 14 8 0 -1.311966 -1.690147 -0.115138 15 6 0 3.237692 4.397308 -0.337275 16 1 0 3.354588 5.448524 -0.499077 17 1 0 3.725916 4.120182 0.573625 18 1 0 3.673853 3.860144 -1.153435 19 6 0 -0.816431 -3.031327 -0.091059 20 1 0 -1.638906 -3.715678 -0.101000 21 1 0 -0.201747 -3.199932 -0.950499 22 1 0 -0.237854 -3.181912 0.796338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.427032 1.070000 0.000000 5 C 1.954698 2.994069 1.336124 2.306040 0.000000 6 H 2.391550 3.409748 2.094736 3.039248 1.070000 7 C 1.334199 2.304151 1.958869 2.998686 1.510000 8 H 2.092938 3.037363 2.396441 3.414842 1.627403 9 C 3.489035 4.509536 2.604055 3.266808 1.540000 10 C 2.639966 3.326481 3.497658 4.526127 2.867130 11 O 4.318722 5.383494 3.690081 4.466612 2.430306 12 O 3.711462 4.516205 4.297966 5.365983 3.334358 13 O 4.316210 5.208930 3.114807 3.337837 2.571214 14 O 3.178818 3.442379 4.359298 5.270895 4.063483 15 C 5.649901 6.588075 4.513336 4.765056 3.786660 16 H 6.357299 7.221271 5.122097 5.171620 4.603177 17 H 5.976852 6.946143 4.915633 5.247265 4.078443 18 H 5.876776 6.852097 4.864007 5.239836 3.992551 19 C 4.573850 4.870897 5.683412 6.640547 5.197559 20 H 5.192102 5.291820 6.407650 7.297013 6.075491 21 H 4.952950 5.352818 5.956411 6.945705 5.340656 22 H 4.932341 5.326506 5.939825 6.926296 5.332273 6 7 8 9 10 6 H 0.000000 7 C 1.625802 0.000000 8 H 0.993998 1.070000 0.000000 9 C 1.770051 2.897608 2.664649 0.000000 10 C 2.619865 1.540000 1.736351 3.932277 0.000000 11 O 2.331700 3.396825 3.023939 1.258400 3.979935 12 O 2.917016 2.430306 2.253480 3.946006 1.258400 13 O 2.901567 4.070894 3.870188 1.430000 5.276499 14 O 3.870465 2.571214 2.909476 5.290025 1.430000 15 C 3.913694 5.218050 4.878782 2.335595 6.222584 16 H 4.781444 6.083163 5.768412 3.267574 7.185046 17 H 4.309922 5.434584 5.202708 2.591358 6.318830 18 H 3.826166 5.299306 4.757342 2.547400 6.141193 19 C 4.880406 3.788546 3.934996 6.224603 2.335595 20 H 5.796039 4.606378 4.823369 7.197817 3.268048 21 H 4.818319 4.043207 3.898884 6.223124 2.571418 22 H 5.120799 4.031217 4.266530 6.222393 2.566924 11 12 13 14 15 11 O 0.000000 12 O 3.593132 0.000000 13 O 2.328477 5.367877 0.000000 14 O 5.408182 2.328477 6.579747 0.000000 15 C 2.549728 6.057144 1.430000 7.603015 0.000000 16 H 3.615729 7.088152 2.051796 8.537257 1.070000 17 H 2.474301 6.039030 2.051796 7.721046 1.070000 18 H 2.465780 5.849136 2.051796 7.532740 1.070000 19 C 6.085166 2.547437 7.595653 1.430000 8.466472 20 H 7.124333 3.613550 8.541054 2.051796 9.468768 21 H 5.978855 2.465493 7.595704 2.051796 8.362048 22 H 5.947413 2.468919 7.627434 2.051796 8.414813 16 17 18 19 20 16 H 0.000000 17 H 1.747303 0.000000 18 H 1.747303 1.747303 0.000000 19 C 9.458951 8.498164 8.293592 0.000000 20 H 10.443948 9.520353 9.312685 1.070000 0.000000 21 H 9.362003 8.445919 8.056434 1.070000 1.747303 22 H 9.437594 8.311537 8.288162 1.070000 1.747303 21 22 21 H 0.000000 22 H 1.747303 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 0.656090 2.039328 -0.042115 2 1 0 1.169175 2.978271 -0.036512 3 6 0 -0.698561 2.010198 -0.067410 4 1 0 -1.256803 2.922918 -0.081797 5 6 0 -0.743405 0.674836 -0.062528 6 1 0 -0.488145 0.123642 0.818340 7 6 0 0.765930 0.709681 -0.034355 8 1 0 0.505427 0.145958 0.836997 9 6 0 -1.961741 -0.266925 -0.081135 10 6 0 1.969815 -0.250293 -0.007674 11 8 0 -1.800716 -1.508711 -0.206065 12 8 0 1.787736 -1.495353 -0.023208 13 8 0 -3.280561 0.271553 0.043983 14 8 0 3.299179 0.274948 0.034899 15 6 0 -4.227347 -0.797396 0.120441 16 1 0 -5.208701 -0.395194 0.262135 17 1 0 -4.201238 -1.362614 -0.787715 18 1 0 -3.980535 -1.434222 0.944113 19 6 0 4.238673 -0.803128 0.033066 20 1 0 5.233280 -0.409515 0.059985 21 1 0 4.075719 -1.419691 0.892250 22 1 0 4.109996 -1.386851 -0.854408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1698327 0.4479226 0.3743803 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 413.2104330598 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) = 0.112315774585 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0028 ********************************************************************** 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 -- -1.31651 -1.16970 -1.16655 -1.12458 -1.11949 Alpha occ. eigenvalues -- -0.99265 -0.98384 -0.94217 -0.90764 -0.80480 Alpha occ. eigenvalues -- -0.77700 -0.70722 -0.70298 -0.65766 -0.63166 Alpha occ. eigenvalues -- -0.62591 -0.61732 -0.60801 -0.57686 -0.56338 Alpha occ. eigenvalues -- -0.55317 -0.53014 -0.51832 -0.50890 -0.48958 Alpha occ. eigenvalues -- -0.48843 -0.48559 -0.42977 -0.42144 -0.42105 Alpha occ. eigenvalues -- -0.41315 -0.40113 -0.36837 Alpha virt. eigenvalues -- -0.02694 -0.00485 -0.00207 0.01793 0.03192 Alpha virt. eigenvalues -- 0.06588 0.07139 0.08607 0.09879 0.10618 Alpha virt. eigenvalues -- 0.11398 0.12609 0.13136 0.14821 0.15746 Alpha virt. eigenvalues -- 0.17423 0.18801 0.18854 0.18988 0.18996 Alpha virt. eigenvalues -- 0.20058 0.20197 0.21076 0.21222 0.21241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166658 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.813426 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167641 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.812862 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.236107 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.781946 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 4.232716 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.779643 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.393951 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.395053 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.506676 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.510067 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 6.366776 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.364983 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.200235 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840200 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844167 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851178 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 4.200700 0.000000 0.000000 0.000000 20 H 0.000000 0.840020 0.000000 0.000000 21 H 0.000000 0.000000 0.850139 0.000000 22 H 0.000000 0.000000 0.000000 0.844857 Mulliken charges: 1 1 C -0.166658 2 H 0.186574 3 C -0.167641 4 H 0.187138 5 C -0.236107 6 H 0.218054 7 C -0.232716 8 H 0.220357 9 C 0.606049 10 C 0.604947 11 O -0.506676 12 O -0.510067 13 O -0.366776 14 O -0.364983 15 C -0.200235 16 H 0.159800 17 H 0.155833 18 H 0.148822 19 C -0.200700 20 H 0.159980 21 H 0.149861 22 H 0.155143 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019916 3 C 0.019498 5 C -0.018053 7 C -0.012359 9 C 0.606049 10 C 0.604947 11 O -0.506676 12 O -0.510067 13 O -0.366776 14 O -0.364983 15 C 0.264220 19 C 0.264284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= 2.0491 Z= 2.4515 Tot= 3.1951 N-N= 4.132104330598D+02 E-N=-7.407274823597D+02 KE=-3.941882772090D+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 -0.157592302 0.065444699 0.009790793 2 1 -0.005193586 -0.022332004 -0.002048092 3 6 -0.135074222 0.099859728 0.008504457 4 1 0.016635958 0.015224915 -0.001995362 5 6 0.193494497 0.086596212 0.055122050 6 1 0.069534909 0.049123003 -0.112168867 7 6 0.031690484 -0.209935919 0.059233023 8 1 -0.008694617 -0.080274522 -0.115728531 9 6 0.053017654 -0.021456380 0.061082824 10 6 0.041741098 -0.035413361 0.057313716 11 8 -0.052888595 0.047120129 -0.012780350 12 8 -0.068290223 0.017855522 -0.005119469 13 8 -0.029946707 -0.046498112 0.001940368 14 8 0.022949281 0.050425221 -0.001196565 15 6 0.012898022 0.002180400 -0.001487106 16 1 -0.008822422 0.013640593 -0.001610158 17 1 0.008392852 -0.004094551 0.014702972 18 1 0.008363541 -0.007595703 -0.012810490 19 6 0.005039814 -0.012223102 -0.001437336 20 1 -0.016319116 -0.000224533 -0.000232986 21 1 0.009809880 -0.004056348 -0.013418410 22 1 0.009253801 -0.003365887 0.014343519 ------------------------------------------------------------------- Cartesian Forces: Max 0.209935919 RMS 0.058585896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.208397110 RMS 0.039850550 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 --- 0.00237 0.00237 0.00500 0.00500 0.01164 Eigenvalues --- 0.01295 0.01295 0.01295 0.01295 0.01432 Eigenvalues --- 0.01672 0.02868 0.02917 0.03405 0.03741 Eigenvalues --- 0.09818 0.09956 0.10344 0.10344 0.10344 Eigenvalues --- 0.10344 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22576 Eigenvalues --- 0.23782 0.23855 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.29495 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40989 0.40989 0.40989 0.40989 Eigenvalues --- 0.47415 0.49049 0.58289 0.80209 0.80209 RFO step: Lambda=-2.79433357D-01 EMin= 2.36824143D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.12001175 RMS(Int)= 0.00267386 Iteration 2 RMS(Cart)= 0.00414280 RMS(Int)= 0.00030518 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00030516 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00519 0.00000 0.00393 0.00393 2.02593 R2 2.56096 0.06214 0.00000 0.03864 0.03791 2.59887 R3 2.52127 0.16224 0.00000 0.09258 0.09250 2.61377 R4 2.02201 0.00491 0.00000 0.00371 0.00371 2.02572 R5 2.52491 0.16216 0.00000 0.09289 0.09285 2.61775 R6 2.02201 0.09159 0.00000 0.06924 0.06924 2.09125 R7 2.85349 0.20840 0.00000 0.17146 0.17219 3.02568 R8 2.91018 -0.01494 0.00000 -0.01304 -0.01304 2.89714 R9 2.02201 0.09384 0.00000 0.07095 0.07095 2.09295 R10 2.91018 -0.01208 0.00000 -0.01054 -0.01054 2.89963 R11 2.37803 -0.07143 0.00000 -0.03254 -0.03254 2.34549 R12 2.70231 -0.04296 0.00000 -0.03070 -0.03070 2.67160 R13 2.37803 -0.07030 0.00000 -0.03203 -0.03203 2.34600 R14 2.70231 -0.04314 0.00000 -0.03084 -0.03084 2.67147 R15 2.70231 0.02126 0.00000 0.01520 0.01520 2.71751 R16 2.70231 0.02132 0.00000 0.01524 0.01524 2.71755 R17 2.02201 0.01268 0.00000 0.00959 0.00959 2.03159 R18 2.02201 0.01741 0.00000 0.01316 0.01316 2.03517 R19 2.02201 0.01699 0.00000 0.01285 0.01285 2.03485 R20 2.02201 0.01269 0.00000 0.00959 0.00959 2.03160 R21 2.02201 0.01705 0.00000 0.01289 0.01289 2.03490 R22 2.02201 0.01737 0.00000 0.01313 0.01313 2.03514 A1 2.09241 0.01039 0.00000 0.01361 0.01373 2.10615 A2 2.55896 -0.03477 0.00000 -0.03702 -0.03687 2.52209 A3 1.63181 0.02438 0.00000 0.02341 0.02284 1.65465 A4 2.09836 0.00915 0.00000 0.01243 0.01254 2.11089 A5 1.62579 0.02621 0.00000 0.02505 0.02451 1.65029 A6 2.55904 -0.03536 0.00000 -0.03748 -0.03733 2.52171 A7 2.10580 0.00434 0.00000 0.00259 0.00267 2.10847 A8 1.51422 -0.02613 0.00000 -0.02512 -0.02454 1.48968 A9 2.26230 -0.00437 0.00000 -0.00449 -0.00507 2.25722 A10 1.32644 0.06106 0.00000 0.08012 0.07965 1.40609 A11 1.45419 -0.02576 0.00000 -0.03331 -0.03385 1.42034 A12 2.50667 0.03050 0.00000 0.02961 0.02923 2.53590 A13 1.51136 -0.02447 0.00000 -0.02335 -0.02280 1.48856 A14 2.10568 0.00337 0.00000 0.00115 0.00110 2.10678 A15 2.32635 -0.01106 0.00000 -0.01065 -0.01127 2.31508 A16 1.32810 0.05988 0.00000 0.07907 0.07857 1.40667 A17 2.44548 0.03553 0.00000 0.03400 0.03361 2.47908 A18 1.41800 -0.01861 0.00000 -0.02483 -0.02546 1.39254 A19 2.09836 0.02308 0.00000 0.02148 0.02148 2.11983 A20 2.09241 -0.02852 0.00000 -0.02654 -0.02655 2.06587 A21 2.09241 0.00543 0.00000 0.00506 0.00505 2.09747 A22 2.09836 0.02199 0.00000 0.02046 0.02046 2.11881 A23 2.09241 -0.02731 0.00000 -0.02542 -0.02543 2.06699 A24 2.09241 0.00532 0.00000 0.00496 0.00495 2.09736 A25 1.91114 0.02184 0.00000 0.02033 0.02033 1.93146 A26 1.91114 0.02231 0.00000 0.02077 0.02077 1.93190 A27 1.91063 -0.01703 0.00000 -0.01944 -0.01944 1.89119 A28 1.91063 0.00338 0.00000 0.00393 0.00391 1.91455 A29 1.91063 0.00555 0.00000 0.00642 0.00640 1.91704 A30 1.91063 0.00386 0.00000 0.00393 0.00392 1.91455 A31 1.91063 0.00364 0.00000 0.00381 0.00381 1.91444 A32 1.91063 0.00061 0.00000 0.00135 0.00132 1.91196 A33 1.91063 -0.01702 0.00000 -0.01942 -0.01942 1.89121 A34 1.91063 0.00496 0.00000 0.00575 0.00573 1.91637 A35 1.91063 0.00394 0.00000 0.00457 0.00455 1.91519 A36 1.91063 0.00373 0.00000 0.00388 0.00388 1.91451 A37 1.91063 0.00375 0.00000 0.00383 0.00382 1.91446 A38 1.91063 0.00064 0.00000 0.00140 0.00137 1.91200 D1 0.00000 -0.00034 0.00000 -0.00062 -0.00059 -0.00059 D2 3.14159 -0.01298 0.00000 -0.01941 -0.02024 3.12136 D3 3.14159 0.01263 0.00000 0.01869 0.01952 -3.12207 D4 0.00000 0.00000 0.00000 -0.00010 -0.00012 -0.00012 D5 3.14159 0.02045 0.00000 0.03051 0.02990 -3.11169 D6 1.89134 -0.03424 0.00000 -0.04832 -0.04864 1.84270 D7 -0.00002 0.00306 0.00000 0.00158 0.00198 0.00196 D8 0.00000 0.00000 0.00000 0.00009 0.00011 0.00011 D9 -1.25025 -0.05468 0.00000 -0.07874 -0.07844 -1.32869 D10 3.14157 -0.01739 0.00000 -0.02884 -0.02782 3.11376 D11 1.25009 0.05477 0.00000 0.07865 0.07845 1.32853 D12 0.00000 0.00000 0.00000 0.00009 0.00011 0.00011 D13 3.14141 0.01480 0.00000 0.02476 0.02399 -3.11778 D14 -1.89150 0.03493 0.00000 0.04913 0.04944 -1.84206 D15 3.14159 -0.01984 0.00000 -0.02942 -0.02890 3.11269 D16 -0.00018 -0.00504 0.00000 -0.00475 -0.00501 -0.00519 D17 0.00000 0.00000 0.00000 -0.00009 -0.00011 -0.00011 D18 2.14217 -0.00207 0.00000 -0.00930 -0.00928 2.13289 D19 -3.14157 0.01974 0.00000 0.03275 0.03329 -3.10828 D20 -2.14172 0.00062 0.00000 0.00704 0.00703 -2.13469 D21 0.00045 -0.00145 0.00000 -0.00216 -0.00214 -0.00169 D22 0.99989 0.02036 0.00000 0.03988 0.04043 1.04032 D23 -3.14135 -0.01921 0.00000 -0.03213 -0.03255 3.10928 D24 -0.99918 -0.02128 0.00000 -0.04133 -0.04172 -1.04091 D25 0.00026 0.00053 0.00000 0.00071 0.00084 0.00111 D26 3.01877 0.00079 0.00000 0.00023 0.00003 3.01880 D27 -0.12282 -0.00306 0.00000 -0.00644 -0.00666 -0.12949 D28 -1.08780 -0.01900 0.00000 -0.02901 -0.02887 -1.11667 D29 2.05379 -0.02286 0.00000 -0.03568 -0.03556 2.01823 D30 -0.12313 0.02569 0.00000 0.04175 0.04184 -0.08129 D31 3.01846 0.02184 0.00000 0.03508 0.03515 3.05361 D32 -3.12554 0.00011 0.00000 0.00115 0.00127 -3.12426 D33 0.01606 0.00412 0.00000 0.00809 0.00823 0.02429 D34 0.01602 -0.02696 0.00000 -0.04388 -0.04398 -0.02796 D35 -3.12557 -0.02295 0.00000 -0.03694 -0.03702 3.12059 D36 0.98825 0.01954 0.00000 0.03005 0.03000 1.01826 D37 -2.15334 0.02354 0.00000 0.03699 0.03696 -2.11638 D38 -3.05124 0.00146 0.00000 0.00255 0.00252 -3.04872 D39 0.09035 -0.00238 0.00000 -0.00410 -0.00408 0.08627 D40 -3.12681 -0.00290 0.00000 -0.00498 -0.00495 -3.13176 D41 0.01478 0.00110 0.00000 0.00194 0.00192 0.01670 D42 3.09362 0.00051 0.00000 0.00071 0.00070 3.09432 D43 -1.09517 -0.00313 0.00000 -0.00397 -0.00398 -1.09915 D44 0.99923 0.00308 0.00000 0.00402 0.00404 1.00327 D45 3.13669 -0.00021 0.00000 -0.00027 -0.00026 3.13643 D46 -1.05210 -0.00302 0.00000 -0.00390 -0.00392 -1.05602 D47 1.04230 0.00321 0.00000 0.00413 0.00415 1.04644 Item Value Threshold Converged? Maximum Force 0.208397 0.000450 NO RMS Force 0.039851 0.000300 NO Maximum Displacement 0.368729 0.001800 NO RMS Displacement 0.118558 0.001200 NO Predicted change in Energy=-1.215202D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551252 1.441290 -0.101186 2 1 0 -2.622732 1.424795 -0.069417 3 6 0 -0.867633 2.634607 -0.100499 4 1 0 -1.390917 3.569635 -0.068817 5 6 0 0.385124 2.043730 -0.120496 6 1 0 0.788995 1.602812 -1.051697 7 6 0 -0.413016 0.655726 -0.121429 8 1 0 0.170596 0.529508 -1.054229 9 6 0 1.769947 2.701305 -0.104335 10 6 0 -0.198051 -0.863467 -0.104407 11 8 0 2.806144 2.026616 0.003435 12 8 0 0.941697 -1.355536 -0.110784 13 8 0 1.847035 4.107861 -0.224140 14 8 0 -1.334686 -1.703909 -0.089691 15 6 0 3.217176 4.535201 -0.313928 16 1 0 3.231003 5.601360 -0.451391 17 1 0 3.737358 4.279485 0.593746 18 1 0 3.695562 4.055267 -1.150770 19 6 0 -0.943275 -3.087400 -0.061790 20 1 0 -1.832948 -3.690745 -0.046072 21 1 0 -0.362571 -3.319930 -0.938293 22 1 0 -0.357377 -3.281788 0.820684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072078 0.000000 3 C 1.375260 2.131897 0.000000 4 H 2.134621 2.473400 1.071965 0.000000 5 C 2.028019 3.071301 1.385256 2.342089 0.000000 6 H 2.531070 3.554778 2.171128 3.096202 1.106642 7 C 1.383150 2.340303 2.030538 3.074073 1.601120 8 H 2.168963 3.094201 2.533567 3.556928 1.791856 9 C 3.552184 4.574531 2.638426 3.278159 1.533102 10 C 2.672652 3.334133 3.561583 4.590924 2.965155 11 O 4.397779 5.462618 3.725197 4.472299 2.424251 12 O 3.746615 4.520742 4.381212 5.449786 3.444543 13 O 4.321351 5.215515 3.091146 3.286053 2.531513 14 O 3.152667 3.383528 4.363596 5.273885 4.123529 15 C 5.688185 6.621098 4.510374 4.714543 3.776951 16 H 6.348133 7.201098 5.071841 5.063242 4.567849 17 H 6.042159 7.002841 4.938982 5.219395 4.092214 18 H 5.955129 6.928893 4.893270 5.222905 4.008335 19 C 4.569488 4.814617 5.722638 6.672073 5.300622 20 H 5.140056 5.176201 6.398818 7.273859 6.148950 21 H 4.978246 5.326884 6.034360 7.019943 5.476924 22 H 4.958090 5.298683 6.009382 6.985801 5.458780 6 7 8 9 10 6 H 0.000000 7 C 1.790866 0.000000 8 H 1.238711 1.107542 0.000000 9 C 1.751128 2.991658 2.859532 0.000000 10 C 2.820310 1.534420 1.725815 4.071930 0.000000 11 O 2.315557 3.501132 3.210311 1.241178 4.170059 12 O 3.108127 2.424982 2.244565 4.140531 1.241451 13 O 2.842458 4.127422 4.037834 1.413752 5.376877 14 O 4.045970 2.533448 2.860831 5.389329 1.413682 15 C 3.878049 5.316547 5.086774 2.345543 6.391657 16 H 4.723575 6.151995 5.954258 3.265800 7.326172 17 H 4.308701 5.555962 5.431385 2.616997 6.513434 18 H 3.804272 5.431099 4.986550 2.576088 6.359956 19 C 5.096937 3.780969 3.912501 6.393160 2.345859 20 H 5.992296 4.573149 4.779237 7.337748 3.266465 21 H 5.056911 4.059021 3.887914 6.441924 2.599355 22 H 5.355305 4.049035 4.280190 6.417053 2.594120 11 12 13 14 15 11 O 0.000000 12 O 3.863697 0.000000 13 O 2.302881 5.539060 0.000000 14 O 5.574223 2.302983 6.627072 0.000000 15 C 2.561770 6.318215 1.438043 7.726332 0.000000 16 H 3.628521 7.331803 2.048793 8.622256 1.075073 17 H 2.508196 6.329735 2.066813 7.873609 1.076964 18 H 2.497735 6.159718 2.068444 7.719934 1.076799 19 C 6.341573 2.560249 7.719065 1.438065 8.687748 20 H 7.362869 3.627126 8.625093 2.048826 9.656173 21 H 6.285949 2.498946 7.782316 2.068008 8.654912 22 H 6.233371 2.503133 7.781902 2.067273 8.670068 16 17 18 19 20 16 H 0.000000 17 H 1.759562 0.000000 18 H 1.759361 1.759363 0.000000 19 C 9.647328 8.752660 8.586174 0.000000 20 H 10.590142 9.744857 9.580474 1.075077 0.000000 21 H 9.630175 8.769702 8.420637 1.076822 1.759423 22 H 9.664624 8.601814 8.610768 1.076950 1.759494 21 22 21 H 0.000000 22 H 1.759398 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 0.666995 2.005530 -0.034829 2 1 0 1.196006 2.937689 -0.058859 3 6 0 -0.707744 1.978150 -0.060942 4 1 0 -1.276415 2.885764 -0.105181 5 6 0 -0.790668 0.595545 -0.039419 6 1 0 -0.614853 0.031726 0.896451 7 6 0 0.809789 0.630015 -0.008891 8 1 0 0.623287 0.059455 0.921876 9 6 0 -2.031481 -0.304124 -0.076595 10 6 0 2.039715 -0.287410 -0.001084 11 8 0 -1.934635 -1.537202 -0.179860 12 8 0 1.924570 -1.523489 0.005895 13 8 0 -3.304587 0.303242 0.018285 14 8 0 3.322474 0.306701 0.006664 15 6 0 -4.338346 -0.693755 0.091129 16 1 0 -5.282821 -0.194137 0.210000 17 1 0 -4.346707 -1.274853 -0.815572 18 1 0 -4.162298 -1.341881 0.932815 19 6 0 4.348921 -0.700469 0.000016 20 1 0 5.305245 -0.209314 0.000938 21 1 0 4.258120 -1.319600 0.876360 22 1 0 4.254772 -1.309753 -0.883008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2401895 0.4253044 0.3602867 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 409.5245364683 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001165 -0.000215 0.000034 Ang= 0.14 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) = 0.131164665709E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0003 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 -0.078533466 0.065745415 0.009519269 2 1 -0.000946010 -0.020554788 -0.002441940 3 6 -0.096065709 0.031611812 0.008111395 4 1 0.017172556 0.010877057 -0.002356426 5 6 0.113008685 0.029811868 0.012035827 6 1 0.014126214 0.014998598 -0.070061470 7 6 0.039995897 -0.112816122 0.015037140 8 1 -0.007538864 -0.016271082 -0.073048207 9 6 0.035185568 -0.015927124 0.060946022 10 6 0.028547715 -0.022224156 0.058169215 11 8 -0.035066574 0.030016751 -0.008621825 12 8 -0.044433217 0.012736054 -0.003120130 13 8 -0.020800475 -0.034588508 -0.000368101 14 8 0.017870942 0.036198896 -0.002015100 15 6 0.010663218 0.002107533 -0.001256791 16 1 -0.008958196 0.009886133 -0.000890944 17 1 0.005758969 -0.003186036 0.010774060 18 1 0.005847611 -0.005236615 -0.009450576 19 6 0.003916189 -0.010243139 -0.001480434 20 1 -0.013215837 0.002017323 0.000085195 21 1 0.006690657 -0.002886060 -0.009950369 22 1 0.006774125 -0.002073811 0.010384190 ------------------------------------------------------------------- Cartesian Forces: Max 0.113008685 RMS 0.034772857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091556348 RMS 0.021101681 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= -9.92D-02 DEPred=-1.22D-01 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 5.0454D-01 1.0697D+00 Trust test= 8.16D-01 RLast= 3.57D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.20038630 RMS(Int)= 0.01627046 Iteration 2 RMS(Cart)= 0.03224695 RMS(Int)= 0.00181012 Iteration 3 RMS(Cart)= 0.00026160 RMS(Int)= 0.00180571 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00180571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02593 0.00119 0.00785 0.00000 0.00785 2.03379 R2 2.59887 0.01383 0.07582 0.00000 0.07210 2.67096 R3 2.61377 0.09143 0.18501 0.00000 0.18445 2.79823 R4 2.02572 0.00104 0.00743 0.00000 0.00743 2.03314 R5 2.61775 0.09156 0.18569 0.00000 0.18531 2.80307 R6 2.09125 0.05813 0.13849 0.00000 0.13849 2.22974 R7 3.02568 0.06755 0.34438 0.00000 0.34810 3.37378 R8 2.89714 -0.01338 -0.02607 0.00000 -0.02607 2.87107 R9 2.09295 0.05940 0.14189 0.00000 0.14189 2.23484 R10 2.89963 -0.01195 -0.02109 0.00000 -0.02109 2.87855 R11 2.34549 -0.04634 -0.06509 0.00000 -0.06509 2.28040 R12 2.67160 -0.03117 -0.06141 0.00000 -0.06141 2.61020 R13 2.34600 -0.04583 -0.06406 0.00000 -0.06406 2.28194 R14 2.67147 -0.03143 -0.06167 0.00000 -0.06167 2.60980 R15 2.71751 0.01380 0.03040 0.00000 0.03040 2.74790 R16 2.71755 0.01380 0.03048 0.00000 0.03048 2.74803 R17 2.03159 0.00980 0.01917 0.00000 0.01917 2.05077 R18 2.03517 0.01262 0.02632 0.00000 0.02632 2.06149 R19 2.03485 0.01228 0.02570 0.00000 0.02570 2.06055 R20 2.03160 0.00981 0.01919 0.00000 0.01919 2.05079 R21 2.03490 0.01233 0.02578 0.00000 0.02578 2.06068 R22 2.03514 0.01257 0.02627 0.00000 0.02627 2.06141 A1 2.10615 0.01719 0.02746 0.00000 0.02795 2.13409 A2 2.52209 -0.02409 -0.07374 0.00000 -0.07277 2.44932 A3 1.65465 0.00673 0.04567 0.00000 0.04238 1.69703 A4 2.11089 0.01626 0.02508 0.00000 0.02548 2.13637 A5 1.65029 0.00815 0.04901 0.00000 0.04588 1.69618 A6 2.52171 -0.02456 -0.07466 0.00000 -0.07372 2.44799 A7 2.10847 -0.00720 0.00535 0.00000 0.00559 2.11406 A8 1.48968 -0.00809 -0.04909 0.00000 -0.04578 1.44390 A9 2.25722 -0.00266 -0.01014 0.00000 -0.01300 2.24423 A10 1.40609 0.01845 0.15929 0.00000 0.15631 1.56240 A11 1.42034 0.00072 -0.06770 0.00000 -0.07136 1.34898 A12 2.53590 0.01042 0.05847 0.00000 0.05586 2.59176 A13 1.48856 -0.00679 -0.04560 0.00000 -0.04248 1.44608 A14 2.10678 -0.00838 0.00221 0.00000 0.00168 2.10847 A15 2.31508 -0.00810 -0.02254 0.00000 -0.02542 2.28966 A16 1.40667 0.01771 0.15713 0.00000 0.15394 1.56061 A17 2.47908 0.01448 0.06721 0.00000 0.06438 2.54346 A18 1.39254 0.00590 -0.05092 0.00000 -0.05541 1.33713 A19 2.11983 0.02069 0.04295 0.00000 0.04291 2.16274 A20 2.06587 -0.02682 -0.05309 0.00000 -0.05313 2.01273 A21 2.09747 0.00612 0.01010 0.00000 0.01007 2.10753 A22 2.11881 0.01978 0.04091 0.00000 0.04087 2.15968 A23 2.06699 -0.02581 -0.05085 0.00000 -0.05089 2.01610 A24 2.09736 0.00601 0.00990 0.00000 0.00986 2.10722 A25 1.93146 0.01707 0.04066 0.00000 0.04066 1.97212 A26 1.93190 0.01735 0.04153 0.00000 0.04153 1.97343 A27 1.89119 -0.01448 -0.03888 0.00000 -0.03891 1.85228 A28 1.91455 0.00173 0.00782 0.00000 0.00771 1.92225 A29 1.91704 0.00346 0.01281 0.00000 0.01273 1.92977 A30 1.91455 0.00407 0.00783 0.00000 0.00776 1.92231 A31 1.91444 0.00395 0.00762 0.00000 0.00764 1.92208 A32 1.91196 0.00116 0.00265 0.00000 0.00249 1.91445 A33 1.89121 -0.01448 -0.03885 0.00000 -0.03888 1.85233 A34 1.91637 0.00304 0.01147 0.00000 0.01138 1.92774 A35 1.91519 0.00211 0.00911 0.00000 0.00900 1.92418 A36 1.91451 0.00400 0.00775 0.00000 0.00775 1.92226 A37 1.91446 0.00401 0.00764 0.00000 0.00760 1.92205 A38 1.91200 0.00120 0.00274 0.00000 0.00258 1.91458 D1 -0.00059 -0.00028 -0.00118 0.00000 -0.00098 -0.00157 D2 3.12136 -0.00610 -0.04047 0.00000 -0.04477 3.07659 D3 -3.12207 0.00579 0.03904 0.00000 0.04348 -3.07859 D4 -0.00012 -0.00002 -0.00025 0.00000 -0.00031 -0.00043 D5 -3.11169 0.00771 0.05980 0.00000 0.05604 -3.05565 D6 1.84270 -0.01094 -0.09729 0.00000 -0.09914 1.74355 D7 0.00196 -0.00404 0.00396 0.00000 0.00652 0.00848 D8 0.00011 0.00002 0.00021 0.00000 0.00025 0.00036 D9 -1.32869 -0.01864 -0.15688 0.00000 -0.15493 -1.48362 D10 3.11376 -0.01173 -0.05563 0.00000 -0.04927 3.06448 D11 1.32853 0.01845 0.15689 0.00000 0.15558 1.48411 D12 0.00011 0.00002 0.00021 0.00000 0.00025 0.00036 D13 -3.11778 0.01004 0.04799 0.00000 0.04313 -3.07465 D14 -1.84206 0.01115 0.09889 0.00000 0.10077 -1.74129 D15 3.11269 -0.00728 -0.05780 0.00000 -0.05456 3.05814 D16 -0.00519 0.00274 -0.01002 0.00000 -0.01168 -0.01687 D17 -0.00011 -0.00002 -0.00021 0.00000 -0.00024 -0.00034 D18 2.13289 -0.01057 -0.01856 0.00000 -0.01857 2.11432 D19 -3.10828 0.01491 0.06658 0.00000 0.06996 -3.03832 D20 -2.13469 0.00913 0.01407 0.00000 0.01411 -2.12058 D21 -0.00169 -0.00142 -0.00428 0.00000 -0.00422 -0.00592 D22 1.04032 0.02406 0.08086 0.00000 0.08431 1.12463 D23 3.10928 -0.01419 -0.06510 0.00000 -0.06773 3.04155 D24 -1.04091 -0.02475 -0.08345 0.00000 -0.08606 -1.12697 D25 0.00111 0.00073 0.00169 0.00000 0.00247 0.00358 D26 3.01880 -0.00050 0.00006 0.00000 -0.00111 3.01769 D27 -0.12949 -0.00425 -0.01332 0.00000 -0.01459 -0.14407 D28 -1.11667 -0.01046 -0.05774 0.00000 -0.05676 -1.17344 D29 2.01823 -0.01420 -0.07112 0.00000 -0.07025 1.94798 D30 -0.08129 0.01766 0.08369 0.00000 0.08403 0.00274 D31 3.05361 0.01391 0.07031 0.00000 0.07055 3.12416 D32 -3.12426 0.00152 0.00255 0.00000 0.00321 -3.12106 D33 0.02429 0.00534 0.01646 0.00000 0.01722 0.04151 D34 -0.02796 -0.01834 -0.08796 0.00000 -0.08830 -0.11626 D35 3.12059 -0.01452 -0.07404 0.00000 -0.07429 3.04631 D36 1.01826 0.01061 0.06000 0.00000 0.05954 1.07779 D37 -2.11638 0.01443 0.07392 0.00000 0.07355 -2.04283 D38 -3.04872 0.00153 0.00505 0.00000 0.00489 -3.04383 D39 0.08627 -0.00210 -0.00815 0.00000 -0.00799 0.07828 D40 -3.13176 -0.00296 -0.00990 0.00000 -0.00974 -3.14150 D41 0.01670 0.00075 0.00384 0.00000 0.00368 0.02038 D42 3.09432 0.00040 0.00140 0.00000 0.00133 3.09565 D43 -1.09915 -0.00236 -0.00796 0.00000 -0.00803 -1.10718 D44 1.00327 0.00234 0.00809 0.00000 0.00823 1.01150 D45 3.13643 -0.00018 -0.00053 0.00000 -0.00049 3.13593 D46 -1.05602 -0.00228 -0.00783 0.00000 -0.00796 -1.06397 D47 1.04644 0.00244 0.00829 0.00000 0.00838 1.05482 Item Value Threshold Converged? Maximum Force 0.091556 0.000450 NO RMS Force 0.021102 0.000300 NO Maximum Displacement 0.696259 0.001800 NO RMS Displacement 0.226351 0.001200 NO Predicted change in Energy=-8.148936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463246 1.368689 -0.111811 2 1 0 -2.533824 1.316865 -0.014563 3 6 0 -0.763790 2.596895 -0.109691 4 1 0 -1.263393 3.544767 -0.012310 5 6 0 0.605705 2.030549 -0.172707 6 1 0 1.098539 1.739601 -1.204544 7 6 0 -0.280167 0.480512 -0.175902 8 1 0 0.219376 0.211028 -1.213419 9 6 0 1.936600 2.761834 -0.125455 10 6 0 -0.161474 -1.037315 -0.126547 11 8 0 3.006977 2.208478 -0.059870 12 8 0 0.889907 -1.629640 -0.170488 13 8 0 1.856302 4.139341 -0.187881 14 8 0 -1.356609 -1.725330 -0.051846 15 6 0 3.158577 4.781134 -0.269549 16 1 0 2.965136 5.845087 -0.360581 17 1 0 3.733790 4.580006 0.635283 18 1 0 3.707807 4.423711 -1.141076 19 6 0 -1.181617 -3.168273 -0.007413 20 1 0 -2.179083 -3.591167 0.055414 21 1 0 -0.681185 -3.519388 -0.910409 22 1 0 -0.598149 -3.450962 0.869861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076233 0.000000 3 C 1.413412 2.186445 0.000000 4 H 2.187501 2.564673 1.075894 0.000000 5 C 2.173092 3.223507 1.483319 2.410832 0.000000 6 H 2.809695 3.845623 2.324205 3.202932 1.179926 7 C 1.480757 2.409250 2.171947 3.222291 1.785328 8 H 2.320547 3.200038 2.806634 3.841235 2.131429 9 C 3.674234 4.699459 2.705469 3.296323 1.519306 10 C 2.735632 3.344062 3.683823 4.714102 3.162671 11 O 4.548718 5.612263 3.791046 4.474817 2.410497 12 O 3.811922 4.519749 4.538943 5.606800 3.671207 13 O 4.324546 5.222031 3.041403 3.180698 2.451779 14 O 3.096437 3.262235 4.363074 5.271070 4.239330 15 C 5.747253 6.668553 4.492374 4.598760 3.753964 16 H 6.301634 7.131835 4.951624 4.826305 4.489198 17 H 6.154665 7.096011 4.971514 5.144214 4.115519 18 H 6.093632 7.062541 4.939251 5.172957 4.035839 19 C 4.546893 4.684547 5.781194 6.713540 5.499963 20 H 5.014036 4.921333 6.349994 7.194764 6.277801 21 H 5.014247 5.255869 6.169027 7.144777 5.744745 22 H 4.994107 5.221228 6.128910 7.082444 5.708168 6 7 8 9 10 6 H 0.000000 7 C 2.131722 0.000000 8 H 1.763389 1.182627 0.000000 9 C 1.706382 3.181357 3.261769 0.000000 10 C 3.234343 1.523261 1.698440 4.339983 0.000000 11 O 2.274260 3.715460 3.618177 1.206735 4.536375 12 O 3.530521 2.412849 2.219319 4.514713 1.207552 13 O 2.714141 4.236941 4.377544 1.381257 5.556343 14 O 4.400251 2.457612 2.753627 5.566443 1.381047 15 C 3.790632 5.507184 5.515040 2.364649 6.700562 16 H 4.588188 6.272540 6.325278 3.258775 7.562930 17 H 4.289221 5.794456 5.903963 2.667277 6.878064 18 H 3.743896 5.690722 5.470017 2.632583 6.769299 19 C 5.542514 3.762264 3.851871 6.700998 2.365558 20 H 6.383368 4.498662 4.671106 7.571802 3.259757 21 H 5.559757 4.086504 3.849523 6.850015 2.654285 22 H 5.841562 4.080591 4.291687 6.783395 2.647491 11 12 13 14 15 11 O 0.000000 12 O 4.384675 0.000000 13 O 2.251371 5.849390 0.000000 14 O 5.875014 2.251680 6.688472 0.000000 15 C 2.585634 6.801081 1.454128 7.922649 0.000000 16 H 3.649260 7.759784 2.041790 8.722614 1.085220 17 H 2.575974 6.877256 2.096843 8.132747 1.090892 18 H 2.562699 6.747271 2.101790 8.040239 1.090396 19 C 6.815902 2.585574 7.915980 1.454194 9.060853 20 H 7.781028 3.649290 8.723776 2.041890 9.934366 21 H 6.865450 2.566508 8.100433 2.100469 9.168050 22 H 6.774260 2.571741 8.047102 2.098240 9.120234 16 17 18 19 20 16 H 0.000000 17 H 1.784097 0.000000 18 H 1.783548 1.783411 0.000000 19 C 9.927786 9.198376 9.101092 0.000000 20 H 10.755413 10.102791 10.016253 1.085230 0.000000 21 H 10.064360 9.353147 9.077956 1.090467 1.783722 22 H 10.031327 9.127825 9.197587 1.090851 1.783909 21 22 21 H 0.000000 22 H 1.783519 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 0.688600 1.934422 -0.012463 2 1 0 1.249677 2.849333 -0.092521 3 6 0 -0.724340 1.910682 -0.040222 4 1 0 -1.314146 2.804807 -0.141309 5 6 0 -0.886092 0.437012 0.008456 6 1 0 -0.886048 -0.142984 1.035991 7 6 0 0.898581 0.469719 0.044057 8 1 0 0.876477 -0.105899 1.076909 9 6 0 -2.165463 -0.378848 -0.068184 10 6 0 2.173764 -0.362839 0.011204 11 8 0 -2.192716 -1.582914 -0.143617 12 8 0 2.187835 -1.569807 0.046041 13 8 0 -3.336237 0.352553 -0.021162 14 8 0 3.352217 0.355663 -0.036705 15 6 0 -4.525702 -0.482176 0.032615 16 1 0 -5.367669 0.197682 0.113771 17 1 0 -4.609097 -1.076272 -0.878505 18 1 0 -4.491536 -1.142315 0.899802 19 6 0 4.534607 -0.490357 -0.066411 20 1 0 5.385432 0.181978 -0.108704 21 1 0 4.586096 -1.104908 0.832918 22 1 0 4.518290 -1.131072 -0.949119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3683692 0.3885893 0.3365042 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 403.3862096817 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000834 -0.000425 0.000103 Ang= -0.11 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) = -0.362020542525E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033186156 0.063761554 0.007197267 2 1 0.006392239 -0.016861746 -0.004090019 3 6 -0.038003679 -0.062813530 0.005532401 4 1 0.017656293 0.003101362 -0.003962344 5 6 0.003500702 -0.015557035 -0.037774083 6 1 -0.034666578 -0.003779536 -0.020148194 7 6 0.021971702 0.002463275 -0.036740863 8 1 -0.016735273 0.033415418 -0.020846977 9 6 -0.005657993 -0.007559866 0.061211796 10 6 0.001522421 0.009180197 0.060514310 11 8 0.012292923 -0.002704742 -0.002489224 12 8 0.008038348 -0.008113251 -0.002230885 13 8 -0.008438376 -0.003557001 -0.003326027 14 8 -0.001223862 0.009131834 -0.001384592 15 6 0.006717413 0.001639968 -0.000822097 16 1 -0.007352296 0.002985381 -0.000001410 17 1 0.000333343 -0.002207651 0.003442897 18 1 0.000443291 -0.002427416 -0.002710178 19 6 0.002225588 -0.006601019 -0.001541351 20 1 -0.006514450 0.004539525 0.000210129 21 1 0.001993327 0.000711880 -0.003081784 22 1 0.002318762 0.001252399 0.003041230 ------------------------------------------------------------------- Cartesian Forces: Max 0.063761554 RMS 0.020092015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055352739 RMS 0.011911712 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00489 0.00490 0.01100 Eigenvalues --- 0.01295 0.01295 0.01295 0.01295 0.01395 Eigenvalues --- 0.01755 0.02854 0.02913 0.03581 0.04196 Eigenvalues --- 0.09610 0.10198 0.10210 0.10641 0.10641 Eigenvalues --- 0.10794 0.15575 0.15844 0.15989 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16027 0.22595 Eigenvalues --- 0.23431 0.23789 0.24137 0.24997 0.24998 Eigenvalues --- 0.25000 0.25000 0.25021 0.28491 0.28520 Eigenvalues --- 0.30303 0.36799 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37528 0.40987 0.40989 0.40989 0.41069 Eigenvalues --- 0.49221 0.52074 0.55333 0.80208 0.80733 RFO step: Lambda=-6.29853739D-02 EMin= 2.36823585D-03 Quartic linear search produced a step of -0.15291. Iteration 1 RMS(Cart)= 0.11686285 RMS(Int)= 0.00716406 Iteration 2 RMS(Cart)= 0.01018852 RMS(Int)= 0.00170265 Iteration 3 RMS(Cart)= 0.00019567 RMS(Int)= 0.00170137 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00170137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03379 -0.00592 -0.00120 -0.01034 -0.01154 2.02225 R2 2.67096 -0.05167 -0.01102 -0.06895 -0.08107 2.58989 R3 2.79823 -0.01023 -0.02820 0.01358 -0.01470 2.78353 R4 2.03314 -0.00583 -0.00114 -0.01024 -0.01137 2.02177 R5 2.80307 -0.01004 -0.02834 0.01392 -0.01459 2.78847 R6 2.22974 0.00407 -0.02118 0.03175 0.01058 2.24031 R7 3.37378 -0.05535 -0.05323 -0.08157 -0.13370 3.24008 R8 2.87107 -0.00639 0.00399 -0.02167 -0.01768 2.85339 R9 2.23484 0.00361 -0.02170 0.03143 0.00974 2.24458 R10 2.87855 -0.00761 0.00322 -0.02374 -0.02052 2.85803 R11 2.28040 0.01201 0.00995 0.00037 0.01032 2.29072 R12 2.61020 -0.00292 0.00939 -0.01727 -0.00788 2.60232 R13 2.28194 0.01106 0.00980 -0.00038 0.00941 2.29135 R14 2.60980 -0.00361 0.00943 -0.01853 -0.00910 2.60070 R15 2.74790 0.00013 -0.00465 0.00562 0.00097 2.74887 R16 2.74803 0.00006 -0.00466 0.00550 0.00084 2.74887 R17 2.05077 0.00424 -0.00293 0.01189 0.00896 2.05973 R18 2.06149 0.00344 -0.00402 0.01162 0.00760 2.06908 R19 2.06055 0.00319 -0.00393 0.01101 0.00708 2.06763 R20 2.05079 0.00423 -0.00293 0.01188 0.00895 2.05974 R21 2.06068 0.00324 -0.00394 0.01113 0.00719 2.06787 R22 2.06141 0.00336 -0.00402 0.01146 0.00744 2.06885 A1 2.13409 0.01756 -0.00427 0.07867 0.07385 2.20794 A2 2.44932 -0.01700 0.01113 -0.07606 -0.06526 2.38406 A3 1.69703 -0.00051 -0.00648 -0.00420 -0.00984 1.68719 A4 2.13637 0.01721 -0.00390 0.07713 0.07267 2.20905 A5 1.69618 0.00010 -0.00702 -0.00159 -0.00787 1.68831 A6 2.44799 -0.01725 0.01127 -0.07701 -0.06596 2.38203 A7 2.11406 -0.01654 -0.00085 -0.10445 -0.10665 2.00741 A8 1.44390 -0.00012 0.00700 0.00172 0.00798 1.45188 A9 2.24423 0.00114 0.00199 0.00251 0.00085 2.24508 A10 1.56240 -0.01110 -0.02390 -0.01835 -0.03918 1.52322 A11 1.34898 0.02134 0.01091 0.13456 0.15084 1.49982 A12 2.59176 -0.00172 -0.00854 -0.01452 -0.02578 2.56598 A13 1.44608 0.00052 0.00650 0.00406 0.00973 1.45581 A14 2.10847 -0.01748 -0.00026 -0.11042 -0.11195 1.99651 A15 2.28966 -0.00216 0.00389 -0.00979 -0.00973 2.27992 A16 1.56061 -0.01107 -0.02354 -0.01549 -0.03597 1.52464 A17 2.54346 0.00077 -0.00984 -0.00661 -0.02009 2.52338 A18 1.33713 0.02404 0.00847 0.15203 0.16540 1.50253 A19 2.16274 0.01546 -0.00656 0.05093 0.04408 2.20682 A20 2.01273 -0.02355 0.00812 -0.07544 -0.06760 1.94514 A21 2.10753 0.00803 -0.00154 0.02371 0.02190 2.12943 A22 2.15968 0.01490 -0.00625 0.04898 0.04243 2.20211 A23 2.01610 -0.02301 0.00778 -0.07349 -0.06600 1.95010 A24 2.10722 0.00805 -0.00151 0.02367 0.02189 2.12911 A25 1.97212 0.00903 -0.00622 0.03262 0.02640 1.99852 A26 1.97343 0.00899 -0.00635 0.03267 0.02632 1.99976 A27 1.85228 -0.00949 0.00595 -0.04614 -0.04035 1.81193 A28 1.92225 -0.00134 -0.00118 -0.00309 -0.00437 1.91788 A29 1.92977 -0.00042 -0.00195 0.00170 -0.00033 1.92944 A30 1.92231 0.00432 -0.00119 0.01728 0.01589 1.93820 A31 1.92208 0.00435 -0.00117 0.01776 0.01643 1.93852 A32 1.91445 0.00231 -0.00038 0.01116 0.01074 1.92518 A33 1.85233 -0.00951 0.00594 -0.04621 -0.04044 1.81190 A34 1.92774 -0.00052 -0.00174 0.00103 -0.00080 1.92694 A35 1.92418 -0.00128 -0.00138 -0.00254 -0.00402 1.92016 A36 1.92226 0.00435 -0.00118 0.01773 0.01638 1.93864 A37 1.92205 0.00435 -0.00116 0.01736 0.01600 1.93805 A38 1.91458 0.00234 -0.00039 0.01130 0.01087 1.92544 D1 -0.00157 -0.00024 0.00015 -0.00282 -0.00241 -0.00398 D2 3.07659 -0.00048 0.00685 -0.02499 -0.01985 3.05673 D3 -3.07859 0.00015 -0.00665 0.02042 0.01584 -3.06275 D4 -0.00043 -0.00009 0.00005 -0.00176 -0.00160 -0.00203 D5 -3.05565 -0.00212 -0.00857 0.02017 0.01274 -3.04291 D6 1.74355 0.00749 0.01516 0.01631 0.02948 1.77304 D7 0.00848 -0.01034 -0.00100 -0.09942 -0.10085 -0.09238 D8 0.00036 0.00008 -0.00004 0.00147 0.00139 0.00175 D9 -1.48362 0.00969 0.02369 -0.00238 0.01814 -1.46549 D10 3.06448 -0.00814 0.00753 -0.11812 -0.11220 2.95229 D11 1.48411 -0.01012 -0.02379 -0.00028 -0.02040 1.46372 D12 0.00036 0.00008 -0.00004 0.00147 0.00139 0.00175 D13 -3.07465 0.00729 -0.00660 0.10597 0.10226 -2.97239 D14 -1.74129 -0.00778 -0.01541 -0.01771 -0.03095 -1.77224 D15 3.05814 0.00242 0.00834 -0.01597 -0.00916 3.04897 D16 -0.01687 0.00963 0.00179 0.08853 0.09170 0.07483 D17 -0.00034 -0.00007 0.00004 -0.00139 -0.00128 -0.00163 D18 2.11432 -0.01611 0.00284 -0.11109 -0.11006 2.00426 D19 -3.03832 0.01125 -0.01070 0.15870 0.14640 -2.89192 D20 -2.12058 0.01493 -0.00216 0.10162 0.10139 -2.01919 D21 -0.00592 -0.00111 0.00065 -0.00808 -0.00738 -0.01329 D22 1.12463 0.02626 -0.01289 0.26171 0.24908 1.37371 D23 3.04155 -0.01052 0.01036 -0.15558 -0.14311 2.89845 D24 -1.12697 -0.02656 0.01316 -0.26528 -0.25188 -1.37885 D25 0.00358 0.00081 -0.00038 0.00451 0.00458 0.00815 D26 3.01769 -0.00148 0.00017 -0.03296 -0.03427 2.98342 D27 -0.14407 -0.00465 0.00223 -0.07853 -0.07794 -0.22201 D28 -1.17344 -0.00580 0.00868 -0.06131 -0.04816 -1.22160 D29 1.94798 -0.00897 0.01074 -0.10687 -0.09183 1.85615 D30 0.00274 0.01193 -0.01285 0.16359 0.14800 0.15074 D31 3.12416 0.00876 -0.01079 0.11802 0.10433 -3.05469 D32 -3.12106 0.00258 -0.00049 0.04451 0.04484 -3.07622 D33 0.04151 0.00579 -0.00263 0.09057 0.08891 0.13042 D34 -0.11626 -0.01216 0.01350 -0.16631 -0.14989 -0.26615 D35 3.04631 -0.00896 0.01136 -0.12024 -0.10582 2.94049 D36 1.07779 0.00568 -0.00910 0.06307 0.05000 1.12780 D37 -2.04283 0.00888 -0.01125 0.10914 0.09408 -1.94875 D38 -3.04383 0.00144 -0.00075 0.02091 0.01989 -3.02394 D39 0.07828 -0.00151 0.00122 -0.02270 -0.02120 0.05709 D40 -3.14150 -0.00289 0.00149 -0.03907 -0.03732 3.10436 D41 0.02038 0.00010 -0.00056 0.00512 0.00430 0.02467 D42 3.09565 0.00024 -0.00020 0.00215 0.00190 3.09755 D43 -1.10718 -0.00084 0.00123 -0.00574 -0.00437 -1.11155 D44 1.01150 0.00089 -0.00126 0.00734 0.00598 1.01748 D45 3.13593 -0.00014 0.00008 -0.00089 -0.00078 3.13516 D46 -1.06397 -0.00083 0.00122 -0.00641 -0.00509 -1.06906 D47 1.05482 0.00092 -0.00128 0.00677 0.00535 1.06017 Item Value Threshold Converged? Maximum Force 0.055353 0.000450 NO RMS Force 0.011912 0.000300 NO Maximum Displacement 0.378379 0.001800 NO RMS Displacement 0.123106 0.001200 NO Predicted change in Energy=-5.024721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385495 1.343356 -0.149265 2 1 0 -2.436478 1.206606 -0.001254 3 6 0 -0.710107 2.535894 -0.146555 4 1 0 -1.132972 3.507600 0.000447 5 6 0 0.645290 1.967392 -0.277278 6 1 0 0.979159 1.717338 -1.386993 7 6 0 -0.201966 0.476793 -0.283419 8 1 0 0.174689 0.330346 -1.400336 9 6 0 1.977338 2.666684 -0.148492 10 6 0 -0.058904 -1.022751 -0.148266 11 8 0 3.067528 2.137974 -0.111459 12 8 0 0.975635 -1.651756 -0.213984 13 8 0 1.829986 4.035848 -0.155014 14 8 0 -1.281104 -1.641363 -0.015757 15 6 0 3.081057 4.777200 -0.189652 16 1 0 2.764906 5.819254 -0.236462 17 1 0 3.655558 4.581060 0.721561 18 1 0 3.665397 4.503374 -1.073235 19 6 0 -1.218773 -3.092132 0.070005 20 1 0 -2.261446 -3.391631 0.175650 21 1 0 -0.779808 -3.509692 -0.841248 22 1 0 -0.633310 -3.390971 0.945500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070127 0.000000 3 C 1.370513 2.183684 0.000000 4 H 2.184063 2.644561 1.069876 0.000000 5 C 2.128356 3.186264 1.475597 2.368879 0.000000 6 H 2.695074 3.721249 2.249965 3.096954 1.185522 7 C 1.472980 2.367549 2.125285 3.183260 1.714574 8 H 2.241772 3.089249 2.686871 3.710406 2.040256 9 C 3.613841 4.651374 2.690627 3.225423 1.509949 10 C 2.712620 3.262592 3.617738 4.658306 3.074653 11 O 4.523523 5.583339 3.798697 4.419570 2.433892 12 O 3.814422 4.456232 4.514719 5.577737 3.634744 13 O 4.193909 5.121618 2.949917 3.013692 2.386832 14 O 2.989526 3.073439 4.218131 5.151119 4.099085 15 C 5.634093 6.574788 4.404343 4.405232 3.719632 16 H 6.104679 6.956022 4.781658 4.537987 4.396735 17 H 6.054196 7.001593 4.898506 4.960075 4.109824 18 H 6.029175 7.017884 4.886179 5.016842 4.023158 19 C 4.444033 4.468448 5.655114 6.600656 5.403158 20 H 4.826278 4.604966 6.135636 6.993106 6.113377 21 H 4.939410 5.068887 6.085768 7.076409 5.687479 22 H 4.917127 5.028466 6.027123 6.980907 5.642876 6 7 8 9 10 6 H 0.000000 7 C 2.037617 0.000000 8 H 1.603464 1.187779 0.000000 9 C 1.852432 3.092441 3.205484 0.000000 10 C 3.181211 1.512404 1.858256 4.214050 0.000000 11 O 2.482983 3.671333 3.646538 1.212196 4.445910 12 O 3.567458 2.433575 2.444928 4.433579 1.212533 13 O 2.759922 4.100268 4.245184 1.377086 5.399758 14 O 4.274336 2.392230 2.814965 5.403178 1.376231 15 C 3.900559 5.411149 5.448600 2.382051 6.595491 16 H 4.619343 6.111172 6.179963 3.250646 7.402345 17 H 4.450845 5.721493 5.889607 2.690400 6.779125 18 H 3.882823 5.638587 5.450339 2.660474 6.727855 19 C 5.484956 3.727738 3.977059 6.589904 2.382284 20 H 6.248594 4.406462 4.719279 7.401050 3.250801 21 H 5.541989 4.066588 3.996191 6.799220 2.680448 22 H 5.842550 4.081163 4.472584 6.686365 2.671092 11 12 13 14 15 11 O 0.000000 12 O 4.329963 0.000000 13 O 2.266127 5.751716 0.000000 14 O 5.762217 2.265452 6.475261 0.000000 15 C 2.640419 6.764974 1.454641 7.762515 0.000000 16 H 3.695812 7.682316 2.015253 8.489977 1.089963 17 H 2.647333 6.848739 2.097225 7.977018 1.094911 18 H 2.622513 6.771909 2.104862 7.958889 1.094145 19 C 6.764563 2.640220 7.755880 1.454638 8.971196 20 H 7.684851 3.695629 8.486260 2.015228 9.767578 21 H 6.872461 2.631914 8.013559 2.103185 9.165339 22 H 6.736660 2.637797 7.901683 2.098757 9.044562 16 17 18 19 20 16 H 0.000000 17 H 1.801164 0.000000 18 H 1.800726 1.796504 0.000000 19 C 9.766085 9.113809 9.102407 0.000000 20 H 10.501164 9.943478 9.950793 1.089966 0.000000 21 H 9.998000 9.358158 9.166400 1.094271 1.800908 22 H 9.888030 9.055264 9.212754 1.094789 1.800972 21 22 21 H 0.000000 22 H 1.796671 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 0.672751 1.889086 0.001075 2 1 0 1.300137 2.745407 -0.134100 3 6 0 -0.697334 1.869547 -0.027070 4 1 0 -1.343663 2.707396 -0.184880 5 6 0 -0.852125 0.407492 0.098708 6 1 0 -0.813752 -0.007041 1.208731 7 6 0 0.861815 0.434597 0.136670 8 1 0 0.788649 0.032293 1.251847 9 6 0 -2.102676 -0.424736 -0.054483 10 6 0 2.110631 -0.410981 0.023438 11 8 0 -2.161890 -1.634828 -0.094357 12 8 0 2.164190 -1.620586 0.088425 13 8 0 -3.232711 0.362162 -0.067786 14 8 0 3.242521 0.364030 -0.086993 15 6 0 -4.484287 -0.379074 -0.057414 16 1 0 -5.247149 0.398691 -0.023626 17 1 0 -4.571287 -0.975864 -0.971254 18 1 0 -4.541160 -1.024385 0.824342 19 6 0 4.486418 -0.387382 -0.150783 20 1 0 5.251751 0.383415 -0.241148 21 1 0 4.624893 -0.974268 0.762354 22 1 0 4.483553 -1.043169 -1.027423 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3765523 0.4027356 0.3479810 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 405.7372585701 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002302 0.000064 0.000097 Ang= 0.26 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) = -0.907139896802E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9977 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 0.000912579 0.031286166 0.013092369 2 1 0.001980305 -0.012225139 -0.004772910 3 6 -0.026073041 -0.017926108 0.011544458 4 1 0.011475975 0.004652822 -0.004578887 5 6 0.016762938 -0.017790021 -0.040587615 6 1 -0.015935767 0.010588659 -0.006170240 7 6 0.029560145 -0.007360010 -0.040108354 8 1 -0.018271998 0.007933772 -0.005058430 9 6 -0.001453372 -0.019873794 0.042574036 10 6 0.013996014 0.013048867 0.040090969 11 8 -0.003492676 0.004241699 -0.002182902 12 8 -0.005591076 0.001228995 -0.000948724 13 8 -0.003116199 -0.002208178 -0.002115926 14 8 0.000329977 0.003930709 -0.000598623 15 6 0.003876754 0.001421812 0.000173087 16 1 -0.003449651 0.001505017 0.000029009 17 1 -0.000372290 -0.001269257 0.000713219 18 1 -0.000529668 -0.001347979 -0.000470736 19 6 0.000821110 -0.004103004 -0.000652993 20 1 -0.003125506 0.002069438 0.000176394 21 1 0.000786983 0.001120213 -0.000661973 22 1 0.000908465 0.001075321 0.000514771 ------------------------------------------------------------------- Cartesian Forces: Max 0.042574036 RMS 0.013818669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031214597 RMS 0.006928218 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= -5.45D-02 DEPred=-5.02D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.98D-01 DXNew= 8.4853D-01 2.0938D+00 Trust test= 1.08D+00 RLast= 6.98D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00495 0.00501 0.01204 Eigenvalues --- 0.01294 0.01295 0.01295 0.01295 0.01539 Eigenvalues --- 0.01847 0.02840 0.02894 0.03615 0.04167 Eigenvalues --- 0.09893 0.10247 0.10270 0.10872 0.10872 Eigenvalues --- 0.10998 0.14202 0.15773 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16074 0.21334 Eigenvalues --- 0.22036 0.22752 0.24336 0.24956 0.24969 Eigenvalues --- 0.25000 0.25000 0.25020 0.25673 0.28520 Eigenvalues --- 0.29476 0.36992 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37266 Eigenvalues --- 0.37428 0.40985 0.40988 0.40989 0.41087 Eigenvalues --- 0.48851 0.50133 0.57827 0.80208 0.82295 RFO step: Lambda=-4.19022527D-02 EMin= 2.36781391D-03 Quartic linear search produced a step of 1.38276. Iteration 1 RMS(Cart)= 0.20785568 RMS(Int)= 0.05101078 Iteration 2 RMS(Cart)= 0.12479308 RMS(Int)= 0.01350197 Iteration 3 RMS(Cart)= 0.00870272 RMS(Int)= 0.01284667 Iteration 4 RMS(Cart)= 0.00012314 RMS(Int)= 0.01284664 Iteration 5 RMS(Cart)= 0.00000469 RMS(Int)= 0.01284664 Iteration 6 RMS(Cart)= 0.00000016 RMS(Int)= 0.01284664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02225 -0.00104 -0.01596 0.00837 -0.00759 2.01466 R2 2.58989 -0.01285 -0.11210 0.04490 -0.08081 2.50909 R3 2.78353 0.00801 -0.02032 0.03037 0.00884 2.79237 R4 2.02177 -0.00094 -0.01572 0.00869 -0.00703 2.01474 R5 2.78847 0.00755 -0.02018 0.02832 0.00684 2.79531 R6 2.24031 -0.00095 0.01462 -0.02675 -0.01212 2.22819 R7 3.24008 -0.03121 -0.18488 -0.04865 -0.21991 3.02017 R8 2.85339 -0.01235 -0.02445 -0.05292 -0.07737 2.77602 R9 2.24458 -0.00202 0.01346 -0.03113 -0.01767 2.22691 R10 2.85803 -0.01406 -0.02837 -0.06027 -0.08864 2.76939 R11 2.29072 -0.00506 0.01427 -0.02096 -0.00670 2.28402 R12 2.60232 -0.00150 -0.01090 0.00610 -0.00480 2.59752 R13 2.29135 -0.00536 0.01302 -0.02065 -0.00763 2.28372 R14 2.60070 -0.00171 -0.01258 0.00666 -0.00593 2.59477 R15 2.74887 -0.00026 0.00134 -0.00422 -0.00288 2.74599 R16 2.74887 -0.00022 0.00116 -0.00391 -0.00275 2.74612 R17 2.05973 0.00244 0.01239 -0.00020 0.01220 2.07193 R18 2.06908 0.00063 0.01050 -0.00776 0.00274 2.07182 R19 2.06763 0.00043 0.00980 -0.00803 0.00177 2.06941 R20 2.05974 0.00244 0.01238 -0.00018 0.01220 2.07193 R21 2.06787 0.00044 0.00994 -0.00814 0.00181 2.06968 R22 2.06885 0.00060 0.01029 -0.00768 0.00261 2.07147 A1 2.20794 0.01402 0.10212 0.03756 0.13255 2.34049 A2 2.38406 -0.01048 -0.09024 -0.02410 -0.11607 2.26799 A3 1.68719 -0.00376 -0.01361 -0.01719 -0.02568 1.66151 A4 2.20905 0.01392 0.10049 0.03914 0.13193 2.34098 A5 1.68831 -0.00353 -0.01088 -0.01909 -0.02505 1.66326 A6 2.38203 -0.01061 -0.09121 -0.02371 -0.11595 2.26609 A7 2.00741 -0.00749 -0.14747 0.01132 -0.14277 1.86464 A8 1.45188 0.00368 0.01103 0.01949 0.02562 1.47750 A9 2.24508 0.00697 0.00118 0.04414 -0.01321 2.23187 A10 1.52322 -0.00031 -0.05418 0.09898 0.07042 1.59364 A11 1.49982 0.00658 0.20857 -0.01616 0.23314 1.73296 A12 2.56598 -0.01261 -0.03564 -0.09342 -0.13045 2.43553 A13 1.45581 0.00361 0.01345 0.01679 0.02509 1.48090 A14 1.99651 -0.00738 -0.15481 0.02326 -0.13905 1.85746 A15 2.27992 0.00454 -0.01346 0.03774 -0.02915 2.25077 A16 1.52464 0.00045 -0.04974 0.10879 0.08225 1.60689 A17 2.52338 -0.01033 -0.02777 -0.08620 -0.12432 2.39906 A18 1.50253 0.00742 0.22871 -0.02517 0.24037 1.74290 A19 2.20682 0.00795 0.06095 -0.00265 0.05730 2.26412 A20 1.94514 -0.01106 -0.09347 0.01014 -0.08422 1.86092 A21 2.12943 0.00302 0.03028 -0.00731 0.02216 2.15159 A22 2.20211 0.00718 0.05867 -0.00589 0.05167 2.25377 A23 1.95010 -0.01070 -0.09126 0.01041 -0.08187 1.86823 A24 2.12911 0.00342 0.03026 -0.00466 0.02466 2.15377 A25 1.99852 0.00402 0.03650 -0.00757 0.02893 2.02745 A26 1.99976 0.00412 0.03640 -0.00691 0.02949 2.02924 A27 1.81193 -0.00375 -0.05580 0.01665 -0.03969 1.77224 A28 1.91788 -0.00109 -0.00605 -0.00578 -0.01220 1.90568 A29 1.92944 -0.00122 -0.00046 -0.01251 -0.01331 1.91612 A30 1.93820 0.00219 0.02197 0.00156 0.02290 1.96110 A31 1.93852 0.00234 0.02273 0.00239 0.02455 1.96307 A32 1.92518 0.00122 0.01485 -0.00172 0.01286 1.93804 A33 1.81190 -0.00373 -0.05591 0.01696 -0.03949 1.77240 A34 1.92694 -0.00121 -0.00111 -0.01174 -0.01320 1.91374 A35 1.92016 -0.00111 -0.00556 -0.00651 -0.01245 1.90771 A36 1.93864 0.00231 0.02265 0.00215 0.02423 1.96287 A37 1.93805 0.00221 0.02212 0.00161 0.02310 1.96115 A38 1.92544 0.00122 0.01503 -0.00185 0.01291 1.93835 D1 -0.00398 -0.00007 -0.00333 -0.00038 -0.00241 -0.00640 D2 3.05673 -0.00329 -0.02745 -0.04146 -0.08747 2.96926 D3 -3.06275 0.00310 0.02190 0.04034 0.08268 -2.98007 D4 -0.00203 -0.00013 -0.00222 -0.00074 -0.00237 -0.00441 D5 -3.04291 0.00175 0.01761 0.04320 0.06260 -2.98031 D6 1.77304 -0.00165 0.04077 -0.08162 -0.05215 1.72088 D7 -0.09238 -0.00853 -0.13945 -0.09543 -0.24454 -0.33691 D8 0.00175 0.00013 0.00193 0.00068 0.00233 0.00408 D9 -1.46549 -0.00327 0.02508 -0.12414 -0.11243 -1.57791 D10 2.95229 -0.01015 -0.15514 -0.13795 -0.30481 2.64747 D11 1.46372 0.00284 -0.02820 0.11867 0.10681 1.57053 D12 0.00175 0.00013 0.00192 0.00068 0.00233 0.00408 D13 -2.97239 0.01022 0.14140 0.13732 0.29626 -2.67613 D14 -1.77224 0.00111 -0.04280 0.07582 0.04615 -1.72609 D15 3.04897 -0.00160 -0.01267 -0.04218 -0.05833 2.99065 D16 0.07483 0.00849 0.12680 0.09446 0.23560 0.31044 D17 -0.00163 -0.00011 -0.00178 -0.00064 -0.00204 -0.00366 D18 2.00426 -0.00803 -0.15218 0.00495 -0.15247 1.85180 D19 -2.89192 0.00881 0.20244 0.14393 0.32847 -2.56345 D20 -2.01919 0.00783 0.14020 0.00540 0.15172 -1.86747 D21 -0.01329 -0.00009 -0.01020 0.01100 0.00129 -0.01201 D22 1.37371 0.01675 0.34441 0.14998 0.48222 1.85593 D23 2.89845 -0.00866 -0.19788 -0.15561 -0.33283 2.56562 D24 -1.37885 -0.01657 -0.34829 -0.15001 -0.48326 -1.86211 D25 0.00815 0.00027 0.00633 -0.01103 -0.00233 0.00582 D26 2.98342 -0.00269 -0.04739 -0.06658 -0.11223 2.87119 D27 -0.22201 -0.00433 -0.10777 -0.06357 -0.17025 -0.39226 D28 -1.22160 -0.00437 -0.06660 -0.04963 -0.09708 -1.31868 D29 1.85615 -0.00601 -0.12698 -0.04662 -0.15510 1.70105 D30 0.15074 0.01030 0.20465 0.14619 0.33091 0.48165 D31 -3.05469 0.00866 0.14426 0.14919 0.27289 -2.78180 D32 -3.07622 0.00301 0.06200 0.06319 0.11976 -2.95646 D33 0.13042 0.00479 0.12294 0.06574 0.18380 0.31422 D34 -0.26615 -0.01044 -0.20726 -0.14248 -0.32953 -0.59568 D35 2.94049 -0.00866 -0.14632 -0.13993 -0.26549 2.67500 D36 1.12780 0.00435 0.06914 0.03983 0.09336 1.22116 D37 -1.94875 0.00614 0.13009 0.04237 0.15740 -1.79135 D38 -3.02394 0.00026 0.02750 -0.01496 0.01139 -3.01255 D39 0.05709 -0.00106 -0.02931 -0.01195 -0.04011 0.01698 D40 3.10436 -0.00161 -0.05160 -0.00691 -0.05748 3.04688 D41 0.02467 -0.00010 0.00594 -0.00440 0.00051 0.02518 D42 3.09755 0.00008 0.00263 -0.00029 0.00228 3.09983 D43 -1.11155 0.00006 -0.00604 0.00789 0.00218 -1.10936 D44 1.01748 0.00005 0.00827 -0.00639 0.00161 1.01909 D45 3.13516 -0.00001 -0.00107 0.00074 -0.00028 3.13488 D46 -1.06906 0.00001 -0.00704 0.00707 0.00031 -1.06875 D47 1.06017 0.00000 0.00739 -0.00735 -0.00029 1.05988 Item Value Threshold Converged? Maximum Force 0.031215 0.000450 NO RMS Force 0.006928 0.000300 NO Maximum Displacement 0.784967 0.001800 NO RMS Displacement 0.302767 0.001200 NO Predicted change in Energy=-5.471377D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370013 1.344974 -0.287772 2 1 0 -2.347881 1.044500 0.012366 3 6 0 -0.719204 2.502280 -0.290914 4 1 0 -0.970940 3.496293 0.001068 5 6 0 0.597951 1.917372 -0.624174 6 1 0 0.678282 1.904832 -1.800475 7 6 0 -0.187831 0.525684 -0.626413 8 1 0 -0.154001 0.459646 -1.802502 9 6 0 1.928699 2.449151 -0.301222 10 6 0 0.091699 -0.872633 -0.288383 11 8 0 3.006115 1.901982 -0.326195 12 8 0 1.119974 -1.495796 -0.409946 13 8 0 1.772946 3.798938 -0.093379 14 8 0 -1.104387 -1.448749 0.062131 15 6 0 2.995071 4.565939 0.078866 16 1 0 2.602416 5.584733 0.178925 17 1 0 3.509019 4.226042 0.985695 18 1 0 3.633955 4.448220 -0.802709 19 6 0 -1.078318 -2.878576 0.320314 20 1 0 -2.125930 -3.074305 0.577875 21 1 0 -0.763250 -3.410386 -0.583805 22 1 0 -0.398195 -3.083721 1.155144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066111 0.000000 3 C 1.327751 2.206738 0.000000 4 H 2.207004 2.812007 1.066155 0.000000 5 C 2.076943 3.137677 1.479215 2.311999 0.000000 6 H 2.607149 3.631009 2.142121 2.915174 1.179107 7 C 1.477657 2.311499 2.074091 3.135525 1.598204 8 H 2.134689 2.906701 2.603211 3.625118 2.019617 9 C 3.478634 4.512263 2.648456 3.097708 1.469006 10 C 2.656009 3.117275 3.470967 4.505608 2.855377 11 O 4.411602 5.432787 3.773540 4.297196 2.426578 12 O 3.779541 4.319429 4.402426 5.427873 3.459497 13 O 3.992233 4.957754 2.816230 2.762141 2.280931 14 O 2.828051 2.786583 3.985428 4.947219 3.834024 15 C 5.437187 6.399382 4.265121 4.108459 3.640790 16 H 5.828684 6.719144 4.555812 4.142715 4.255865 17 H 5.807515 6.735937 4.741197 4.644572 4.049191 18 H 5.910584 6.930514 4.795686 4.770459 3.956562 19 C 4.277058 4.134869 5.427354 6.383761 5.167500 20 H 4.566265 4.163366 5.816526 6.696228 5.812167 21 H 4.803045 4.765762 5.920081 6.934510 5.499046 22 H 4.758127 4.706318 5.779061 6.704962 5.400853 6 7 8 9 10 6 H 0.000000 7 C 2.007641 0.000000 8 H 1.667712 1.178427 0.000000 9 C 2.026718 2.878398 3.248017 0.000000 10 C 3.216336 1.465500 2.031722 3.795917 0.000000 11 O 2.755416 3.490791 3.774408 1.208653 4.024145 12 O 3.700396 2.417352 2.717715 4.028457 1.208494 13 O 2.774905 3.852657 4.217238 1.374548 4.968722 14 O 4.230096 2.283101 2.832324 4.952299 1.373095 15 C 3.997614 5.191526 5.506164 2.400501 6.175962 16 H 4.600216 5.833355 6.147391 3.242886 6.944038 17 H 4.600416 5.473412 5.947898 2.703868 6.268799 18 H 4.024967 5.479363 5.590789 2.675007 6.412768 19 C 5.519455 3.643932 4.062565 6.149238 2.400678 20 H 6.189665 4.262212 4.695051 6.908067 3.242782 21 H 5.640022 3.978136 4.102872 6.454504 2.694142 22 H 5.897470 4.030633 4.621986 6.176416 2.685642 11 12 13 14 15 11 O 0.000000 12 O 3.887086 0.000000 13 O 2.274499 5.344230 0.000000 14 O 5.317370 2.274391 5.986772 0.000000 15 C 2.694598 6.363926 1.453117 7.278894 0.000000 16 H 3.739087 7.257981 1.987771 7.951346 1.096418 17 H 2.715735 6.355688 2.088245 7.371549 1.096362 18 H 2.665441 6.465732 2.094772 7.614071 1.095082 19 C 6.320942 2.697749 7.272554 1.453184 8.489499 20 H 7.205461 3.742108 7.930528 1.987957 9.211242 21 H 6.518876 2.691174 7.658144 2.093234 8.842278 22 H 6.216183 2.697378 7.324183 2.089622 8.437412 16 17 18 19 20 16 H 0.000000 17 H 1.821770 0.000000 18 H 1.821906 1.806477 0.000000 19 C 9.230135 8.483041 8.783429 0.000000 20 H 9.873974 9.231144 9.574480 1.096420 0.000000 21 H 9.634399 8.889918 9.007831 1.095227 1.821907 22 H 9.224899 8.290215 8.764791 1.096172 1.821646 21 22 21 H 0.000000 22 H 1.806632 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 0.661380 1.904242 0.043321 2 1 0 1.400965 2.612252 -0.253879 3 6 0 -0.666087 1.889778 0.020013 4 1 0 -1.410537 2.583283 -0.298626 5 6 0 -0.793340 0.459372 0.374730 6 1 0 -0.844615 0.402559 1.551351 7 6 0 0.804373 0.479644 0.408757 8 1 0 0.822357 0.437893 1.586307 9 6 0 -1.892827 -0.457308 0.044876 10 6 0 1.902537 -0.443037 0.108110 11 8 0 -1.931699 -1.664520 0.089248 12 8 0 1.951966 -1.642066 0.250743 13 8 0 -2.996988 0.324405 -0.198301 14 8 0 2.989681 0.323015 -0.233464 15 6 0 -4.253474 -0.381483 -0.384075 16 1 0 -4.955752 0.450697 -0.512195 17 1 0 -4.184397 -1.010600 -1.279313 18 1 0 -4.475176 -0.983510 0.503402 19 6 0 4.235725 -0.391235 -0.454746 20 1 0 4.916168 0.428972 -0.712417 21 1 0 4.532253 -0.907943 0.464279 22 1 0 4.105334 -1.100103 -1.280638 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2002148 0.4584279 0.3913846 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 413.1961576407 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.012703 0.000150 0.000083 Ang= 1.46 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) = -0.149109053250 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9962 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 -0.033504648 -0.011562936 0.026219335 2 1 -0.003403209 -0.003289273 -0.006106844 3 6 -0.007062544 0.034673039 0.025383819 4 1 0.001073112 0.004529612 -0.005958823 5 6 0.008816222 -0.014391668 -0.046721953 6 1 0.006662539 0.015015287 0.003902586 7 6 0.018919662 0.001267888 -0.045101886 8 1 -0.008659408 -0.013373187 0.004393071 9 6 0.008387290 -0.013976311 0.017490787 10 6 0.014373629 -0.001874253 0.015633832 11 8 -0.002945266 0.004163605 0.001625859 12 8 -0.003808681 -0.000558809 0.002652634 13 8 0.003514523 0.004630838 0.001529482 14 8 -0.001973900 -0.005513383 0.002854632 15 6 -0.000813407 0.000874142 0.001122555 16 1 0.001677150 0.000311041 0.000184329 17 1 0.000138830 0.000723965 -0.000768180 18 1 -0.000078029 0.000296193 0.000664364 19 6 -0.001160698 0.000207906 0.000644935 20 1 0.000655372 -0.001587383 0.000171313 21 1 -0.000207735 0.000012093 0.000770785 22 1 -0.000600804 -0.000578404 -0.000586632 ------------------------------------------------------------------- Cartesian Forces: Max 0.046721953 RMS 0.012640572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033314657 RMS 0.007272774 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.84D-02 DEPred=-5.47D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.40D+00 DXNew= 1.4270D+00 4.2031D+00 Trust test= 1.07D+00 RLast= 1.40D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00521 0.00533 0.01292 Eigenvalues --- 0.01295 0.01295 0.01296 0.01445 0.01510 Eigenvalues --- 0.02392 0.02829 0.02932 0.03750 0.04466 Eigenvalues --- 0.09656 0.10401 0.10420 0.11105 0.11110 Eigenvalues --- 0.11112 0.13749 0.13996 0.15637 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16026 Eigenvalues --- 0.17699 0.22536 0.24067 0.24843 0.24863 Eigenvalues --- 0.24992 0.25000 0.25000 0.26601 0.28525 Eigenvalues --- 0.31083 0.36986 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37267 Eigenvalues --- 0.37430 0.40988 0.40989 0.41017 0.41325 Eigenvalues --- 0.47805 0.50717 0.64654 0.80212 0.82409 RFO step: Lambda=-2.80417613D-02 EMin= 2.36836334D-03 Quartic linear search produced a step of 0.39187. Iteration 1 RMS(Cart)= 0.25418984 RMS(Int)= 0.02018017 Iteration 2 RMS(Cart)= 0.05791138 RMS(Int)= 0.00903747 Iteration 3 RMS(Cart)= 0.00112205 RMS(Int)= 0.00902455 Iteration 4 RMS(Cart)= 0.00000966 RMS(Int)= 0.00902455 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00902455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01466 0.00233 -0.00297 0.00390 0.00092 2.01558 R2 2.50909 0.03331 -0.03167 0.05487 0.00951 2.51859 R3 2.79237 0.02902 0.00346 0.03837 0.04063 2.83300 R4 2.01474 0.00234 -0.00276 0.00388 0.00113 2.01587 R5 2.79531 0.02818 0.00268 0.03688 0.03856 2.83387 R6 2.22819 -0.00360 -0.00475 -0.01471 -0.01946 2.20873 R7 3.02017 0.00830 -0.08617 0.02452 -0.04796 2.97221 R8 2.77602 0.01268 -0.03032 0.06127 0.03095 2.80696 R9 2.22691 -0.00388 -0.00693 -0.01481 -0.02173 2.20517 R10 2.76939 0.01593 -0.03473 0.07414 0.03940 2.80880 R11 2.28402 -0.00454 -0.00262 0.00261 -0.00001 2.28401 R12 2.59752 0.00662 -0.00188 0.02148 0.01960 2.61712 R13 2.28372 -0.00322 -0.00299 0.00427 0.00128 2.28500 R14 2.59477 0.00698 -0.00232 0.02224 0.01991 2.61469 R15 2.74599 0.00208 -0.00113 0.00389 0.00276 2.74875 R16 2.74612 0.00207 -0.00108 0.00378 0.00270 2.74882 R17 2.07193 -0.00029 0.00478 -0.00238 0.00240 2.07433 R18 2.07182 -0.00079 0.00107 -0.00271 -0.00164 2.07019 R19 2.06941 -0.00061 0.00069 -0.00210 -0.00140 2.06800 R20 2.07193 -0.00030 0.00478 -0.00240 0.00238 2.07431 R21 2.06968 -0.00070 0.00071 -0.00233 -0.00162 2.06806 R22 2.07147 -0.00071 0.00102 -0.00249 -0.00147 2.06999 A1 2.34049 0.00442 0.05194 0.00274 0.04918 2.38967 A2 2.26799 0.00025 -0.04549 0.00154 -0.04594 2.22206 A3 1.66151 -0.00531 -0.01006 -0.00552 -0.01050 1.65100 A4 2.34098 0.00440 0.05170 0.00379 0.04966 2.39064 A5 1.66326 -0.00556 -0.00982 -0.00785 -0.01241 1.65085 A6 2.26609 0.00051 -0.04544 0.00312 -0.04414 2.22195 A7 1.86464 0.00255 -0.05595 0.03469 -0.02279 1.84184 A8 1.47750 0.00581 0.01004 0.00815 0.01293 1.49043 A9 2.23187 0.00261 -0.00518 -0.01450 -0.06542 2.16645 A10 1.59364 0.01052 0.02759 0.07813 0.11763 1.71126 A11 1.73296 -0.00255 0.09136 0.01224 0.12983 1.86279 A12 2.43553 -0.01398 -0.05112 -0.06309 -0.12602 2.30951 A13 1.48090 0.00507 0.00983 0.00524 0.00999 1.49089 A14 1.85746 0.00253 -0.05449 0.03473 -0.02131 1.83615 A15 2.25077 0.00128 -0.01142 -0.02142 -0.07403 2.17674 A16 1.60689 0.01013 0.03223 0.07211 0.11455 1.72143 A17 2.39906 -0.01173 -0.04872 -0.05294 -0.11798 2.28109 A18 1.74290 -0.00235 0.09419 0.01450 0.13279 1.87569 A19 2.26412 0.00005 0.02246 -0.00160 0.02048 2.28460 A20 1.86092 0.00639 -0.03300 0.03007 -0.00332 1.85761 A21 2.15159 -0.00622 0.00868 -0.02224 -0.01394 2.13765 A22 2.25377 0.00053 0.02025 0.00176 0.02151 2.27528 A23 1.86823 0.00630 -0.03208 0.02983 -0.00276 1.86547 A24 2.15377 -0.00659 0.00966 -0.02391 -0.01476 2.13901 A25 2.02745 0.00164 0.01134 0.00447 0.01581 2.04326 A26 2.02924 0.00158 0.01156 0.00396 0.01552 2.04476 A27 1.77224 0.00256 -0.01555 0.01672 0.00104 1.77328 A28 1.90568 0.00065 -0.00478 0.00365 -0.00122 1.90446 A29 1.91612 0.00004 -0.00522 0.00103 -0.00429 1.91184 A30 1.96110 -0.00110 0.00897 -0.00691 0.00192 1.96303 A31 1.96307 -0.00099 0.00962 -0.00663 0.00285 1.96592 A32 1.93804 -0.00080 0.00504 -0.00550 -0.00054 1.93750 A33 1.77240 0.00257 -0.01548 0.01673 0.00113 1.77353 A34 1.91374 0.00000 -0.00517 0.00075 -0.00452 1.90922 A35 1.90771 0.00069 -0.00488 0.00390 -0.00107 1.90664 A36 1.96287 -0.00099 0.00949 -0.00661 0.00274 1.96561 A37 1.96115 -0.00110 0.00905 -0.00690 0.00201 1.96317 A38 1.93835 -0.00080 0.00506 -0.00551 -0.00053 1.93782 D1 -0.00640 0.00026 -0.00095 0.00114 0.00059 -0.00580 D2 2.96926 -0.00419 -0.03428 -0.00491 -0.04792 2.92134 D3 -2.98007 0.00465 0.03240 0.00912 0.05085 -2.92922 D4 -0.00441 0.00021 -0.00093 0.00307 0.00233 -0.00208 D5 -2.98031 0.00330 0.02453 0.00443 0.02768 -2.95263 D6 1.72088 -0.00857 -0.02044 -0.06953 -0.09578 1.62510 D7 -0.33691 -0.00874 -0.09583 -0.11209 -0.21135 -0.54826 D8 0.00408 -0.00016 0.00091 -0.00282 -0.00210 0.00198 D9 -1.57791 -0.01203 -0.04406 -0.07678 -0.12556 -1.70347 D10 2.64747 -0.01220 -0.11945 -0.11934 -0.24112 2.40635 D11 1.57053 0.01240 0.04185 0.07832 0.12597 1.69649 D12 0.00408 -0.00016 0.00091 -0.00282 -0.00210 0.00198 D13 -2.67613 0.01318 0.11609 0.12112 0.24173 -2.43440 D14 -1.72609 0.00885 0.01809 0.07284 0.09740 -1.62869 D15 2.99065 -0.00371 -0.02286 -0.00830 -0.03067 2.95998 D16 0.31044 0.00963 0.09233 0.11564 0.21316 0.52360 D17 -0.00366 0.00013 -0.00080 0.00250 0.00190 -0.00176 D18 1.85180 0.00188 -0.05975 0.03143 -0.02600 1.82580 D19 -2.56345 0.00560 0.12872 0.11684 0.23666 -2.32679 D20 -1.86747 -0.00144 0.05945 -0.02520 0.03200 -1.83547 D21 -0.01201 0.00031 0.00050 0.00372 0.00410 -0.00791 D22 1.85593 0.00402 0.18897 0.08914 0.26676 2.12269 D23 2.56562 -0.00528 -0.13043 -0.11769 -0.23790 2.32772 D24 -1.86211 -0.00353 -0.18937 -0.08877 -0.26580 -2.12791 D25 0.00582 0.00019 -0.00091 -0.00335 -0.00314 0.00269 D26 2.87119 -0.00494 -0.04398 -0.10159 -0.13372 2.73747 D27 -0.39226 -0.00337 -0.06671 -0.04508 -0.09992 -0.49218 D28 -1.31868 -0.00220 -0.03804 -0.04949 -0.08405 -1.40273 D29 1.70105 -0.00062 -0.06078 0.00701 -0.05025 1.65080 D30 0.48165 0.00533 0.12967 0.06310 0.17740 0.65905 D31 -2.78180 0.00690 0.10694 0.11960 0.21120 -2.57060 D32 -2.95646 0.00463 0.04693 0.10383 0.13773 -2.81873 D33 0.31422 0.00291 0.07203 0.03870 0.09758 0.41180 D34 -0.59568 -0.00508 -0.12913 -0.05173 -0.16543 -0.76111 D35 2.67500 -0.00681 -0.10404 -0.11686 -0.20557 2.46943 D36 1.22116 0.00254 0.03659 0.05274 0.08709 1.30825 D37 -1.79135 0.00081 0.06168 -0.01238 0.04695 -1.74440 D38 -3.01255 -0.00174 0.00447 -0.04152 -0.03703 -3.04958 D39 0.01698 0.00017 -0.01572 0.01190 -0.00385 0.01313 D40 3.04688 0.00126 -0.02253 0.03750 0.01483 3.06171 D41 0.02518 -0.00092 0.00020 -0.02502 -0.02468 0.00050 D42 3.09983 -0.00002 0.00089 -0.00009 0.00080 3.10063 D43 -1.10936 0.00030 0.00086 0.00209 0.00300 -1.10636 D44 1.01909 -0.00024 0.00063 -0.00173 -0.00115 1.01794 D45 3.13488 0.00007 -0.00011 0.00072 0.00061 3.13549 D46 -1.06875 0.00027 0.00012 0.00221 0.00238 -1.06637 D47 1.05988 -0.00028 -0.00011 -0.00165 -0.00181 1.05806 Item Value Threshold Converged? Maximum Force 0.033315 0.000450 NO RMS Force 0.007273 0.000300 NO Maximum Displacement 0.839772 0.001800 NO RMS Displacement 0.296176 0.001200 NO Predicted change in Energy=-2.522208D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438114 1.371475 -0.439183 2 1 0 -2.349033 0.990874 -0.035447 3 6 0 -0.786473 2.534075 -0.444588 4 1 0 -0.936761 3.514135 -0.051069 5 6 0 0.490597 1.953290 -0.974345 6 1 0 0.469546 2.149751 -2.126333 7 6 0 -0.279767 0.582047 -0.970701 8 1 0 -0.474342 0.487447 -2.117397 9 6 0 1.843130 2.341901 -0.498955 10 6 0 0.129598 -0.758276 -0.475528 11 8 0 2.895746 1.749104 -0.536657 12 8 0 1.175941 -1.352000 -0.596978 13 8 0 1.741916 3.650295 -0.056394 14 8 0 -0.987952 -1.330364 0.106054 15 6 0 2.972898 4.307093 0.354823 16 1 0 2.612939 5.313108 0.606389 17 1 0 3.387485 3.781654 1.222083 18 1 0 3.682363 4.309680 -0.478382 19 6 0 -0.862639 -2.700295 0.578794 20 1 0 -1.865185 -2.886445 0.985174 21 1 0 -0.621983 -3.355053 -0.264425 22 1 0 -0.083732 -2.747074 1.347560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066598 0.000000 3 C 1.332781 2.233934 0.000000 4 H 2.234498 2.891643 1.066752 0.000000 5 C 2.084427 3.141858 1.499620 2.307818 0.000000 6 H 2.662960 3.695834 2.133906 2.854113 1.168810 7 C 1.499158 2.307314 2.084217 3.142372 1.572827 8 H 2.127619 2.846475 2.661654 3.693830 2.094366 9 C 3.422260 4.428808 2.637176 3.050004 1.485382 10 C 2.644784 3.065422 3.417561 4.423888 2.780600 11 O 4.351374 5.322954 3.766085 4.247262 2.453163 12 O 3.778293 4.269639 4.356131 5.332991 3.396623 13 O 3.930922 4.879429 2.790948 2.682141 2.299622 14 O 2.792823 2.694570 3.908669 4.847317 3.759755 15 C 5.357735 6.282719 4.232672 4.009858 3.669999 16 H 5.748106 6.611718 4.514817 4.033475 4.276848 17 H 5.644039 6.502113 4.664351 4.515704 4.069296 18 H 5.903717 6.898434 4.808784 4.706569 3.998239 19 C 4.236361 4.026336 5.334017 6.246707 5.089140 20 H 4.510107 4.038488 5.708755 6.550053 5.728217 21 H 4.799653 4.682116 5.894179 6.879705 5.469948 22 H 4.689269 4.584382 5.621048 6.471982 5.273948 6 7 8 9 10 6 H 0.000000 7 C 2.086781 0.000000 8 H 1.911612 1.166928 0.000000 9 C 2.138227 2.797557 3.380685 0.000000 10 C 3.361153 1.486352 2.147628 3.542293 0.000000 11 O 2.928146 3.410910 3.930396 1.208648 3.733935 12 O 3.885896 2.449346 2.901495 3.754951 1.209170 13 O 2.855732 3.786464 4.377572 1.384919 4.712828 14 O 4.383954 2.306131 2.917527 4.676173 1.383633 15 C 4.132436 5.119845 5.708329 2.422249 5.867862 16 H 4.697737 5.765232 6.343289 3.262279 6.648250 17 H 4.731740 5.338026 6.075988 2.723948 5.840092 18 H 4.207520 5.462243 5.879968 2.693576 6.189210 19 C 5.710987 3.676199 4.193079 5.822926 2.422306 20 H 6.363625 4.285958 4.789942 6.579502 3.262195 21 H 5.912783 4.014559 4.268501 6.211849 2.711583 22 H 6.029341 4.061503 4.756115 5.746310 2.706377 11 12 13 14 15 11 O 0.000000 12 O 3.546579 0.000000 13 O 2.275193 5.063153 0.000000 14 O 4.997931 2.275336 5.682037 0.000000 15 C 2.709980 6.013345 1.454578 6.894283 0.000000 16 H 3.753486 6.923635 1.990705 7.573141 1.097690 17 H 2.732440 5.878292 2.087979 6.820755 1.095495 18 H 2.679311 6.192805 2.092414 7.345985 1.094339 19 C 5.930164 2.712222 6.893270 1.454612 7.991557 20 H 6.816947 3.755819 7.538238 1.990924 8.692030 21 H 6.204913 2.712073 7.396364 2.090586 8.486172 22 H 5.713421 2.704484 6.799295 2.089502 7.751760 16 17 18 19 20 16 H 0.000000 17 H 1.823281 0.000000 18 H 1.824080 1.804812 0.000000 19 C 8.734702 7.777727 8.421069 0.000000 20 H 9.350388 8.491774 9.203342 1.097677 0.000000 21 H 9.293010 8.319743 8.793253 1.094368 1.823909 22 H 8.531582 7.395227 8.204590 1.095394 1.823273 21 22 21 H 0.000000 22 H 1.804951 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 0.665172 1.974555 0.000351 2 1 0 1.444814 2.558355 -0.434355 3 6 0 -0.667357 1.959774 -0.020957 4 1 0 -1.446362 2.528351 -0.476842 5 6 0 -0.782457 0.606413 0.614675 6 1 0 -0.968655 0.809015 1.750632 7 6 0 0.790008 0.625617 0.642424 8 1 0 0.942481 0.840697 1.779179 9 6 0 -1.762869 -0.429013 0.198691 10 6 0 1.779038 -0.411422 0.247946 11 8 0 -1.749375 -1.630282 0.331358 12 8 0 1.794611 -1.601073 0.463767 13 8 0 -2.852329 0.249532 -0.321553 14 8 0 2.829538 0.247834 -0.365464 15 6 0 -4.010871 -0.546439 -0.695730 16 1 0 -4.714902 0.229161 -1.023919 17 1 0 -3.731140 -1.228176 -1.506343 18 1 0 -4.371251 -1.100724 0.176321 19 6 0 3.980481 -0.552991 -0.752640 20 1 0 4.633673 0.203629 -1.206250 21 1 0 4.421453 -1.010059 0.138581 22 1 0 3.663462 -1.317301 -1.470426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9073771 0.5027961 0.4289299 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 415.9876029043 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999356 0.035883 -0.000152 -0.000468 Ang= 4.11 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) = -0.177883649231 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9955 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 -0.016571059 -0.010141756 0.025971363 2 1 -0.004378291 0.001044118 -0.006187773 3 6 0.000012606 0.019474685 0.025162015 4 1 -0.003111239 0.003016824 -0.006136613 5 6 0.006267794 0.000997200 -0.040079232 6 1 0.012636176 0.007452540 0.011573275 7 6 0.004094497 -0.006628414 -0.037446401 8 1 0.001201542 -0.014910392 0.011525618 9 6 0.003492411 -0.008098956 0.006942928 10 6 0.007864253 0.000904644 0.005596506 11 8 -0.008093355 0.005119444 0.001015194 12 8 -0.008807360 0.004376920 0.001799097 13 8 0.002577141 -0.001500756 0.000116678 14 8 0.002543413 -0.000951320 0.000048490 15 6 -0.002617569 -0.001545403 -0.000071325 16 1 0.001787736 -0.000700657 0.000059285 17 1 0.000253343 0.000813855 -0.000361228 18 1 0.000145674 0.000446190 0.000535745 19 6 -0.000032805 0.002943907 -0.000438672 20 1 0.001511709 -0.001153385 -0.000093554 21 1 -0.000227606 -0.000275062 0.000636864 22 1 -0.000549012 -0.000684224 -0.000168259 ------------------------------------------------------------------- Cartesian Forces: Max 0.040079232 RMS 0.009887047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020061311 RMS 0.005305600 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.88D-02 DEPred=-2.52D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 9.31D-01 DXNew= 2.4000D+00 2.7925D+00 Trust test= 1.14D+00 RLast= 9.31D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00486 0.00512 0.01288 Eigenvalues --- 0.01295 0.01295 0.01296 0.01361 0.01612 Eigenvalues --- 0.02831 0.03113 0.03331 0.03784 0.04873 Eigenvalues --- 0.09189 0.10067 0.10435 0.10476 0.10935 Eigenvalues --- 0.11112 0.11112 0.12913 0.15111 0.15602 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16249 0.21842 0.23793 0.24836 0.24934 Eigenvalues --- 0.25000 0.25000 0.25037 0.25578 0.28524 Eigenvalues --- 0.32066 0.37088 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37247 0.37267 Eigenvalues --- 0.38057 0.40987 0.40989 0.41022 0.42770 Eigenvalues --- 0.47015 0.50864 0.52910 0.80215 0.82416 RFO step: Lambda=-1.38592080D-02 EMin= 2.36849176D-03 Quartic linear search produced a step of 0.94019. Iteration 1 RMS(Cart)= 0.29120185 RMS(Int)= 0.03098535 Iteration 2 RMS(Cart)= 0.11594257 RMS(Int)= 0.01455497 Iteration 3 RMS(Cart)= 0.00309056 RMS(Int)= 0.01448848 Iteration 4 RMS(Cart)= 0.00014548 RMS(Int)= 0.01448845 Iteration 5 RMS(Cart)= 0.00000266 RMS(Int)= 0.01448845 Iteration 6 RMS(Cart)= 0.00000017 RMS(Int)= 0.01448845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01558 0.00102 0.00087 -0.00141 -0.00055 2.01503 R2 2.51859 0.02001 0.00894 0.01163 -0.00613 2.51246 R3 2.83300 0.02006 0.03820 0.01882 0.05412 2.88712 R4 2.01587 0.00095 0.00106 -0.00180 -0.00074 2.01513 R5 2.83387 0.01962 0.03625 0.01865 0.05346 2.88733 R6 2.20873 -0.01038 -0.01830 -0.04512 -0.06341 2.14532 R7 2.97221 0.00875 -0.04509 0.02807 0.00968 2.98189 R8 2.80696 -0.00103 0.02910 -0.02449 0.00460 2.81157 R9 2.20517 -0.01032 -0.02043 -0.04396 -0.06439 2.14079 R10 2.80880 -0.00156 0.03705 -0.03413 0.00292 2.81172 R11 2.28401 -0.00959 -0.00001 -0.01100 -0.01101 2.27300 R12 2.61712 -0.00242 0.01843 -0.01730 0.00113 2.61825 R13 2.28500 -0.00995 0.00120 -0.01292 -0.01172 2.27328 R14 2.61469 -0.00258 0.01872 -0.01867 0.00005 2.61474 R15 2.74875 -0.00076 0.00260 -0.00730 -0.00470 2.74405 R16 2.74882 -0.00074 0.00254 -0.00724 -0.00470 2.74411 R17 2.07433 -0.00121 0.00226 -0.00572 -0.00346 2.07088 R18 2.07019 -0.00058 -0.00154 -0.00135 -0.00289 2.06729 R19 2.06800 -0.00031 -0.00132 -0.00036 -0.00168 2.06632 R20 2.07431 -0.00122 0.00223 -0.00573 -0.00350 2.07081 R21 2.06806 -0.00038 -0.00153 -0.00050 -0.00202 2.06603 R22 2.06999 -0.00048 -0.00138 -0.00104 -0.00242 2.06757 A1 2.38967 -0.00052 0.04624 -0.02235 0.01876 2.40843 A2 2.22206 0.00273 -0.04319 0.03021 -0.01761 2.20445 A3 1.65100 -0.00252 -0.00988 0.00241 0.00157 1.65258 A4 2.39064 -0.00060 0.04669 -0.02274 0.01813 2.40878 A5 1.65085 -0.00259 -0.01167 0.00235 0.00093 1.65178 A6 2.22195 0.00286 -0.04150 0.03024 -0.01640 2.20555 A7 1.84184 0.00543 -0.02143 0.08685 0.06448 1.90632 A8 1.49043 0.00273 0.01216 -0.00229 -0.00076 1.48968 A9 2.16645 -0.00074 -0.06151 -0.03402 -0.15569 2.01075 A10 1.71126 0.00934 0.11059 0.04941 0.16666 1.87793 A11 1.86279 -0.00397 0.12207 -0.02932 0.12646 1.98925 A12 2.30951 -0.00826 -0.11848 -0.02845 -0.18223 2.12728 A13 1.49089 0.00238 0.00939 -0.00246 -0.00174 1.48915 A14 1.83615 0.00566 -0.02004 0.08907 0.06820 1.90435 A15 2.17674 -0.00132 -0.06961 -0.03662 -0.15995 2.01679 A16 1.72143 0.00902 0.10770 0.04665 0.15944 1.88087 A17 2.28109 -0.00686 -0.11092 -0.02197 -0.17065 2.11043 A18 1.87569 -0.00440 0.12485 -0.03405 0.12195 1.99764 A19 2.28460 -0.00174 0.01925 -0.01213 0.00696 2.29156 A20 1.85761 0.00534 -0.00312 0.01658 0.01329 1.87089 A21 2.13765 -0.00351 -0.01311 -0.00733 -0.02063 2.11702 A22 2.27528 -0.00134 0.02022 -0.01038 0.00960 2.28489 A23 1.86547 0.00479 -0.00260 0.01261 0.00975 1.87522 A24 2.13901 -0.00336 -0.01388 -0.00610 -0.02026 2.11875 A25 2.04326 -0.00312 0.01486 -0.02483 -0.00996 2.03330 A26 2.04476 -0.00335 0.01459 -0.02639 -0.01180 2.03297 A27 1.77328 0.00209 0.00098 0.00825 0.00921 1.78248 A28 1.90446 0.00069 -0.00115 0.00438 0.00321 1.90767 A29 1.91184 0.00048 -0.00403 0.00550 0.00146 1.91330 A30 1.96303 -0.00108 0.00181 -0.00624 -0.00445 1.95858 A31 1.96592 -0.00112 0.00268 -0.00722 -0.00455 1.96137 A32 1.93750 -0.00072 -0.00051 -0.00291 -0.00344 1.93406 A33 1.77353 0.00205 0.00106 0.00763 0.00867 1.78220 A34 1.90922 0.00046 -0.00425 0.00546 0.00120 1.91042 A35 1.90664 0.00075 -0.00101 0.00486 0.00383 1.91047 A36 1.96561 -0.00109 0.00258 -0.00695 -0.00438 1.96123 A37 1.96317 -0.00109 0.00189 -0.00629 -0.00442 1.95875 A38 1.93782 -0.00074 -0.00050 -0.00297 -0.00348 1.93433 D1 -0.00580 0.00024 0.00056 0.00146 0.00217 -0.00364 D2 2.92134 -0.00123 -0.04505 0.05991 0.01382 2.93516 D3 -2.92922 0.00157 0.04780 -0.05826 -0.00929 -2.93851 D4 -0.00208 0.00011 0.00219 0.00018 0.00236 0.00029 D5 -2.95263 0.00154 0.02602 -0.04227 -0.01796 -2.97059 D6 1.62510 -0.00819 -0.09005 -0.08609 -0.18344 1.44166 D7 -0.54826 -0.00651 -0.19870 -0.09842 -0.29020 -0.83846 D8 0.00198 -0.00009 -0.00197 -0.00018 -0.00226 -0.00028 D9 -1.70347 -0.00982 -0.11805 -0.04400 -0.16775 -1.87121 D10 2.40635 -0.00815 -0.22670 -0.05632 -0.27450 2.13185 D11 1.69649 0.01010 0.11843 0.04650 0.17127 1.86776 D12 0.00198 -0.00009 -0.00197 -0.00018 -0.00226 -0.00028 D13 -2.43440 0.00922 0.22728 0.06419 0.28401 -2.15039 D14 -1.62869 0.00833 0.09157 0.08752 0.18674 -1.44195 D15 2.95998 -0.00186 -0.02883 0.04085 0.01322 2.97320 D16 0.52360 0.00745 0.20041 0.10522 0.29948 0.82308 D17 -0.00176 0.00008 0.00179 0.00016 0.00200 0.00024 D18 1.82580 0.00575 -0.02445 0.08800 0.06963 1.89543 D19 -2.32679 0.00422 0.22251 0.07287 0.28333 -2.04346 D20 -1.83547 -0.00533 0.03008 -0.08511 -0.06165 -1.89712 D21 -0.00791 0.00034 0.00385 0.00272 0.00598 -0.00193 D22 2.12269 -0.00119 0.25080 -0.01240 0.21968 2.34237 D23 2.32772 -0.00405 -0.22367 -0.07661 -0.28693 2.04079 D24 -2.12791 0.00162 -0.24990 0.01123 -0.21930 -2.34721 D25 0.00269 0.00009 -0.00295 -0.00390 -0.00560 -0.00292 D26 2.73747 -0.00365 -0.12572 -0.03349 -0.12683 2.61064 D27 -0.49218 -0.00267 -0.09394 -0.07140 -0.13279 -0.62497 D28 -1.40273 -0.00035 -0.07902 0.03573 -0.04594 -1.44867 D29 1.65080 0.00063 -0.04724 -0.00218 -0.05190 1.59890 D30 0.65905 0.00290 0.16679 0.05555 0.19233 0.85139 D31 -2.57060 0.00387 0.19857 0.01763 0.18637 -2.38423 D32 -2.81873 0.00318 0.12949 0.01750 0.11522 -2.70352 D33 0.41180 0.00222 0.09174 0.06773 0.12752 0.53932 D34 -0.76111 -0.00279 -0.15553 -0.06325 -0.18962 -0.95073 D35 2.46943 -0.00376 -0.19328 -0.01301 -0.17732 2.29211 D36 1.30825 0.00050 0.08188 -0.04797 0.03681 1.34506 D37 -1.74440 -0.00046 0.04414 0.00226 0.04911 -1.69529 D38 -3.04958 -0.00105 -0.03481 0.01011 -0.02443 -3.07401 D39 0.01313 -0.00012 -0.00362 -0.02430 -0.02819 -0.01506 D40 3.06171 0.00087 0.01394 -0.00961 0.00404 3.06575 D41 0.00050 -0.00008 -0.02321 0.03616 0.01325 0.01375 D42 3.10063 -0.00002 0.00075 0.00047 0.00121 3.10184 D43 -1.10636 0.00010 0.00282 -0.00058 0.00225 -1.10411 D44 1.01794 -0.00005 -0.00108 0.00204 0.00096 1.01890 D45 3.13549 0.00004 0.00057 -0.00091 -0.00033 3.13515 D46 -1.06637 0.00005 0.00224 -0.00255 -0.00031 -1.06668 D47 1.05806 -0.00009 -0.00171 0.00028 -0.00143 1.05663 Item Value Threshold Converged? Maximum Force 0.020061 0.000450 NO RMS Force 0.005306 0.000300 NO Maximum Displacement 1.280012 0.001800 NO RMS Displacement 0.396121 0.001200 NO Predicted change in Energy=-1.951352D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494641 1.393903 -0.578220 2 1 0 -2.338088 0.961243 -0.089940 3 6 0 -0.848665 2.555903 -0.590170 4 1 0 -0.923418 3.509214 -0.118220 5 6 0 0.354036 2.020752 -1.365819 6 1 0 0.321620 2.420174 -2.427992 7 6 0 -0.412596 0.641626 -1.351154 8 1 0 -0.780871 0.439653 -2.403267 9 6 0 1.670025 2.195527 -0.694084 10 6 0 0.161590 -0.544950 -0.661096 11 8 0 2.675854 1.537190 -0.735095 12 8 0 1.230057 -1.084814 -0.779687 13 8 0 1.629662 3.407039 -0.023065 14 8 0 -0.833303 -1.082912 0.135960 15 6 0 2.853995 3.822746 0.637817 16 1 0 2.575598 4.801919 1.043560 17 1 0 3.102096 3.104301 1.424606 18 1 0 3.662325 3.890503 -0.095422 19 6 0 -0.510635 -2.317095 0.829745 20 1 0 -1.436466 -2.520653 1.379508 21 1 0 -0.280985 -3.096679 0.098438 22 1 0 0.338987 -2.148168 1.498093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066309 0.000000 3 C 1.329538 2.238650 0.000000 4 H 2.238846 2.914489 1.066361 0.000000 5 C 2.104960 3.161955 1.527909 2.324631 0.000000 6 H 2.788135 3.830015 2.183021 2.840982 1.135254 7 C 1.527799 2.323862 2.105637 3.162930 1.577950 8 H 2.179647 2.836982 2.787550 3.829356 2.205491 9 C 3.266670 4.237147 2.546461 2.963670 1.487818 10 C 2.551298 2.973757 3.262045 4.231809 2.667677 11 O 4.175903 5.087981 3.671649 4.150201 2.454074 12 O 3.688985 4.170583 4.196644 5.116648 3.279559 13 O 3.757949 4.661484 2.681072 2.556896 2.313439 14 O 2.661209 2.548329 3.710589 4.600037 3.646621 15 C 5.127246 5.972902 4.101528 3.865067 3.675804 16 H 5.550818 6.338764 4.408995 3.906909 4.298294 17 H 5.297807 6.040046 4.468621 4.330015 4.063543 18 H 5.749817 6.677241 4.730217 4.601624 4.006825 19 C 4.089271 3.864312 5.086898 5.917339 4.938125 20 H 4.377195 3.885332 5.476912 6.234236 5.600632 21 H 4.700655 4.553449 5.722598 6.640593 5.360541 22 H 4.496614 4.399662 5.282012 6.017649 5.057877 6 7 8 9 10 6 H 0.000000 7 C 2.204968 0.000000 8 H 2.266840 1.132856 0.000000 9 C 2.207963 2.680235 3.465731 0.000000 10 C 3.455357 1.487896 2.211976 3.128367 0.000000 11 O 3.031167 3.274154 3.992034 1.202822 3.265319 12 O 3.978330 2.450609 3.000641 3.310822 1.202970 13 O 2.910077 3.685396 4.503489 1.385516 4.263864 14 O 4.492139 2.315715 2.961187 4.207587 1.383660 15 C 4.216552 4.974550 5.822866 2.413211 5.292730 16 H 4.775437 5.654378 6.494295 3.260789 6.109198 17 H 4.800165 5.111034 6.068805 2.713953 5.129694 18 H 4.331634 5.360694 6.080831 2.683393 5.678765 19 C 5.809236 3.676951 4.257353 5.238424 2.411429 20 H 6.480717 4.301725 4.847948 6.016014 3.259026 21 H 6.097676 4.011679 4.360512 5.695786 2.698904 22 H 6.023637 4.057837 4.813680 5.044303 2.695158 11 12 13 14 15 11 O 0.000000 12 O 2.994533 0.000000 13 O 2.257839 4.572626 0.000000 14 O 4.465182 2.257403 5.123587 0.000000 15 C 2.672150 5.360097 1.452091 6.157394 0.000000 16 H 3.719155 6.307800 1.994536 6.861164 1.095861 17 H 2.702189 5.090395 2.086975 5.889034 1.093963 18 H 2.630662 5.580137 2.090619 6.708134 1.093448 19 C 5.240033 2.671852 6.170403 1.452123 7.003943 20 H 6.152138 3.719422 6.819522 1.994321 7.693950 21 H 5.559714 2.664948 6.779652 2.088474 7.615607 22 H 4.902035 2.667023 5.902550 2.089125 6.535836 16 17 18 19 20 16 H 0.000000 17 H 1.817774 0.000000 18 H 1.819048 1.800682 0.000000 19 C 7.762146 6.541958 7.536829 0.000000 20 H 8.356409 7.227771 8.323221 1.095827 0.000000 21 H 8.452288 7.187218 8.025458 1.093297 1.818813 22 H 7.315240 5.935369 7.074561 1.094113 1.817977 21 22 21 H 0.000000 22 H 1.800853 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 0.668750 1.998112 -0.238856 2 1 0 1.462998 2.409809 -0.819108 3 6 0 -0.660670 1.985922 -0.251738 4 1 0 -1.451265 2.385082 -0.845671 5 6 0 -0.784347 0.882855 0.798240 6 1 0 -1.140895 1.335943 1.776190 7 6 0 0.793469 0.897174 0.813069 8 1 0 1.125780 1.357008 1.793622 9 6 0 -1.555389 -0.315541 0.370524 10 6 0 1.572813 -0.300767 0.399068 11 8 0 -1.461485 -1.473154 0.683407 12 8 0 1.531156 -1.439593 0.784395 13 8 0 -2.584874 0.128808 -0.443337 14 8 0 2.538425 0.122054 -0.497219 15 6 0 -3.523475 -0.876940 -0.908168 16 1 0 -4.240386 -0.276347 -1.479340 17 1 0 -2.996261 -1.600406 -1.536975 18 1 0 -3.985837 -1.372279 -0.049980 19 6 0 3.480300 -0.883300 -0.956343 20 1 0 4.114398 -0.308741 -1.640915 21 1 0 4.038872 -1.276003 -0.102481 22 1 0 2.938118 -1.684072 -1.468092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6253886 0.6051152 0.5153657 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 424.7075161633 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996803 0.079900 -0.000662 -0.000242 Ang= 9.17 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) = -0.195933091040 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9951 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 -0.006092262 -0.012747555 0.011678354 2 1 -0.004359894 0.002012613 -0.004345021 3 6 0.007500956 0.011900384 0.011026135 4 1 -0.003936021 0.002519197 -0.004379118 5 6 -0.012860074 0.003219130 -0.013327337 6 1 0.011275416 -0.000865150 0.008843468 7 6 -0.007939780 0.010098244 -0.011776118 8 1 0.006916947 -0.009468710 0.008153561 9 6 0.007068265 0.002823859 -0.005631119 10 6 0.000942389 -0.008092591 -0.006373214 11 8 0.000196760 -0.001000293 0.000842869 12 8 0.001144378 0.000144839 0.000522109 13 8 -0.000087249 -0.000033587 0.001253495 14 8 -0.000423596 -0.000076939 0.001838633 15 6 -0.001344135 0.000091769 0.000334507 16 1 0.000826981 -0.000219412 0.000098429 17 1 0.000415336 0.000048112 0.000360034 18 1 0.000600316 0.000240410 -0.000084585 19 6 -0.000783291 0.001046604 0.000557479 20 1 0.000613368 -0.000640687 0.000094797 21 1 0.000094524 -0.000625030 -0.000052642 22 1 0.000230665 -0.000375205 0.000365284 ------------------------------------------------------------------- Cartesian Forces: Max 0.013327337 RMS 0.005529015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012605870 RMS 0.002930494 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.80D-02 DEPred=-1.95D-02 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 1.08D+00 DXNew= 4.0363D+00 3.2304D+00 Trust test= 9.25D-01 RLast= 1.08D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00483 0.00513 0.01294 Eigenvalues --- 0.01295 0.01295 0.01296 0.01655 0.02070 Eigenvalues --- 0.02821 0.03563 0.03813 0.04946 0.05108 Eigenvalues --- 0.08136 0.08569 0.09857 0.10408 0.10429 Eigenvalues --- 0.11059 0.11060 0.12229 0.14944 0.15184 Eigenvalues --- 0.15982 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16118 0.20436 0.22781 0.24563 0.24901 Eigenvalues --- 0.24924 0.25000 0.25001 0.25252 0.28524 Eigenvalues --- 0.32300 0.37029 0.37189 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37263 Eigenvalues --- 0.37619 0.40989 0.40989 0.41022 0.42617 Eigenvalues --- 0.46000 0.50645 0.52288 0.80215 0.82367 RFO step: Lambda=-6.30909681D-03 EMin= 2.36697016D-03 Quartic linear search produced a step of 0.01562. Iteration 1 RMS(Cart)= 0.09856999 RMS(Int)= 0.00280345 Iteration 2 RMS(Cart)= 0.00558408 RMS(Int)= 0.00052832 Iteration 3 RMS(Cart)= 0.00000824 RMS(Int)= 0.00052831 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01503 0.00064 -0.00001 0.00118 0.00117 2.01620 R2 2.51246 0.01261 -0.00010 0.02222 0.02203 2.53449 R3 2.88712 0.00693 0.00085 0.00950 0.01034 2.89746 R4 2.01513 0.00059 -0.00001 0.00098 0.00097 2.01610 R5 2.88733 0.00657 0.00084 0.00945 0.01028 2.89761 R6 2.14532 -0.00890 -0.00099 -0.02989 -0.03088 2.11443 R7 2.98189 0.00846 0.00015 0.03812 0.03836 3.02026 R8 2.81157 0.00574 0.00007 0.02555 0.02562 2.83719 R9 2.14079 -0.00813 -0.00101 -0.02737 -0.02837 2.11241 R10 2.81172 0.00616 0.00005 0.02699 0.02704 2.83875 R11 2.27300 0.00068 -0.00017 0.00280 0.00263 2.27563 R12 2.61825 0.00105 0.00002 0.00313 0.00314 2.62139 R13 2.27328 0.00090 -0.00018 0.00293 0.00275 2.27603 R14 2.61474 0.00207 0.00000 0.00551 0.00551 2.62025 R15 2.74405 0.00079 -0.00007 0.00094 0.00086 2.74492 R16 2.74411 0.00100 -0.00007 0.00144 0.00136 2.74548 R17 2.07088 -0.00037 -0.00005 -0.00244 -0.00250 2.06838 R18 2.06729 0.00032 -0.00005 0.00038 0.00033 2.06762 R19 2.06632 0.00052 -0.00003 0.00107 0.00104 2.06736 R20 2.07081 -0.00035 -0.00005 -0.00240 -0.00245 2.06836 R21 2.06603 0.00050 -0.00003 0.00102 0.00098 2.06702 R22 2.06757 0.00034 -0.00004 0.00048 0.00044 2.06801 A1 2.40843 -0.00080 0.00029 -0.00987 -0.01106 2.39737 A2 2.20445 0.00204 -0.00028 0.02087 0.01945 2.22389 A3 1.65258 -0.00089 0.00002 0.00251 0.00252 1.65510 A4 2.40878 -0.00077 0.00028 -0.00989 -0.01101 2.39777 A5 1.65178 -0.00093 0.00001 0.00248 0.00255 1.65434 A6 2.20555 0.00203 -0.00026 0.02016 0.01881 2.22435 A7 1.90632 0.00307 0.00101 0.04366 0.04432 1.95065 A8 1.48968 0.00105 -0.00001 -0.00247 -0.00253 1.48714 A9 2.01075 0.00083 -0.00243 -0.00691 -0.00999 2.00077 A10 1.87793 0.00343 0.00260 0.02695 0.02901 1.90694 A11 1.98925 -0.00572 0.00198 -0.04970 -0.04709 1.94216 A12 2.12728 -0.00025 -0.00285 0.00857 0.00551 2.13279 A13 1.48915 0.00077 -0.00003 -0.00252 -0.00254 1.48661 A14 1.90435 0.00321 0.00107 0.04285 0.04355 1.94790 A15 2.01679 0.00102 -0.00250 -0.00454 -0.00766 2.00913 A16 1.88087 0.00338 0.00249 0.02620 0.02816 1.90903 A17 2.11043 0.00056 -0.00267 0.01490 0.01208 2.12252 A18 1.99764 -0.00640 0.00191 -0.05556 -0.05305 1.94459 A19 2.29156 -0.00099 0.00011 -0.00497 -0.00618 2.28538 A20 1.87089 0.00204 0.00021 0.01503 0.01392 1.88481 A21 2.11702 -0.00091 -0.00032 -0.00239 -0.00402 2.11299 A22 2.28489 -0.00106 0.00015 -0.00419 -0.00564 2.27925 A23 1.87522 0.00219 0.00015 0.01559 0.01414 1.88936 A24 2.11875 -0.00097 -0.00032 -0.00226 -0.00418 2.11457 A25 2.03330 -0.00032 -0.00016 -0.00468 -0.00484 2.02846 A26 2.03297 -0.00008 -0.00018 -0.00396 -0.00414 2.02883 A27 1.78248 0.00105 0.00014 0.00757 0.00770 1.79018 A28 1.90767 0.00048 0.00005 0.00352 0.00355 1.91122 A29 1.91330 0.00031 0.00002 0.00280 0.00281 1.91611 A30 1.95858 -0.00056 -0.00007 -0.00422 -0.00431 1.95427 A31 1.96137 -0.00066 -0.00007 -0.00531 -0.00539 1.95597 A32 1.93406 -0.00045 -0.00005 -0.00307 -0.00313 1.93092 A33 1.78220 0.00113 0.00014 0.00804 0.00816 1.79036 A34 1.91042 0.00030 0.00002 0.00267 0.00267 1.91309 A35 1.91047 0.00047 0.00006 0.00348 0.00353 1.91400 A36 1.96123 -0.00065 -0.00007 -0.00512 -0.00520 1.95603 A37 1.95875 -0.00059 -0.00007 -0.00439 -0.00448 1.95427 A38 1.93433 -0.00048 -0.00005 -0.00333 -0.00340 1.93094 D1 -0.00364 0.00014 0.00003 0.00215 0.00214 -0.00150 D2 2.93516 0.00235 0.00022 0.08031 0.07921 3.01437 D3 -2.93851 -0.00216 -0.00015 -0.07903 -0.07790 -3.01642 D4 0.00029 0.00006 0.00004 -0.00087 -0.00084 -0.00055 D5 -2.97059 -0.00154 -0.00028 -0.06157 -0.06251 -3.03310 D6 1.44166 -0.00545 -0.00287 -0.08938 -0.09312 1.34855 D7 -0.83846 -0.00030 -0.00453 -0.04700 -0.05177 -0.89023 D8 -0.00028 -0.00005 -0.00004 0.00084 0.00081 0.00053 D9 -1.87121 -0.00396 -0.00262 -0.02697 -0.02980 -1.90101 D10 2.13185 0.00118 -0.00429 0.01541 0.01155 2.14340 D11 1.86776 0.00400 0.00268 0.02951 0.03239 1.90015 D12 -0.00028 -0.00005 -0.00004 0.00084 0.00080 0.00053 D13 -2.15039 -0.00048 0.00444 -0.00609 -0.00205 -2.15244 D14 -1.44195 0.00543 0.00292 0.08964 0.09335 -1.34859 D15 2.97320 0.00137 0.00021 0.06097 0.06177 3.03497 D16 0.82308 0.00095 0.00468 0.05404 0.05892 0.88200 D17 0.00024 0.00005 0.00003 -0.00073 -0.00070 -0.00046 D18 1.89543 0.00373 0.00109 0.04405 0.04537 1.94080 D19 -2.04346 -0.00177 0.00443 0.00304 0.00744 -2.03602 D20 -1.89712 -0.00357 -0.00096 -0.04637 -0.04761 -1.94472 D21 -0.00193 0.00011 0.00009 -0.00159 -0.00153 -0.00346 D22 2.34237 -0.00540 0.00343 -0.04260 -0.03946 2.30290 D23 2.04079 0.00167 -0.00448 -0.00871 -0.01314 2.02765 D24 -2.34721 0.00535 -0.00343 0.03607 0.03293 -2.31428 D25 -0.00292 -0.00015 -0.00009 -0.00494 -0.00500 -0.00791 D26 2.61064 0.00009 -0.00198 -0.01979 -0.02137 2.58928 D27 -0.62497 0.00178 -0.00207 0.07714 0.07541 -0.54957 D28 -1.44867 -0.00006 -0.00072 -0.00973 -0.01036 -1.45903 D29 1.59890 0.00163 -0.00081 0.08720 0.08641 1.68532 D30 0.85139 -0.00174 0.00300 -0.01666 -0.01405 0.83733 D31 -2.38423 -0.00005 0.00291 0.08027 0.08272 -2.30151 D32 -2.70352 -0.00040 0.00180 0.00407 0.00552 -2.69800 D33 0.53932 -0.00223 0.00199 -0.10266 -0.10095 0.43836 D34 -0.95073 0.00166 -0.00296 0.00649 0.00395 -0.94678 D35 2.29211 -0.00017 -0.00277 -0.10024 -0.10252 2.18959 D36 1.34506 0.00011 0.00058 -0.00071 -0.00030 1.34476 D37 -1.69529 -0.00173 0.00077 -0.10743 -0.10677 -1.80206 D38 -3.07401 -0.00113 -0.00038 -0.06019 -0.06068 -3.13469 D39 -0.01506 0.00033 -0.00044 0.02472 0.02439 0.00933 D40 3.06575 0.00133 0.00006 0.06469 0.06485 3.13060 D41 0.01375 -0.00027 0.00021 -0.02949 -0.02938 -0.01563 D42 3.10184 -0.00007 0.00002 -0.00046 -0.00044 3.10140 D43 -1.10411 0.00005 0.00004 0.00018 0.00023 -1.10388 D44 1.01890 -0.00001 0.00001 0.00039 0.00040 1.01930 D45 3.13515 0.00005 -0.00001 0.00056 0.00056 3.13571 D46 -1.06668 0.00003 0.00000 0.00008 0.00008 -1.06660 D47 1.05663 -0.00007 -0.00002 -0.00015 -0.00018 1.05645 Item Value Threshold Converged? Maximum Force 0.012606 0.000450 NO RMS Force 0.002930 0.000300 NO Maximum Displacement 0.312945 0.001800 NO RMS Displacement 0.099941 0.001200 NO Predicted change in Energy=-3.602492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512411 1.396827 -0.607727 2 1 0 -2.380474 0.986743 -0.142284 3 6 0 -0.859877 2.568515 -0.619973 4 1 0 -0.964478 3.530145 -0.169927 5 6 0 0.330070 2.043783 -1.432280 6 1 0 0.334528 2.453422 -2.473499 7 6 0 -0.448054 0.647813 -1.418304 8 1 0 -0.806703 0.412719 -2.450617 9 6 0 1.666253 2.221581 -0.771124 10 6 0 0.126459 -0.567184 -0.747237 11 8 0 2.667448 1.554478 -0.823154 12 8 0 1.191374 -1.111427 -0.890043 13 8 0 1.612901 3.373512 -0.000102 14 8 0 -0.806449 -1.043435 0.161313 15 6 0 2.826612 3.722162 0.717705 16 1 0 2.553829 4.664381 1.203327 17 1 0 3.058508 2.938697 1.445406 18 1 0 3.651832 3.848027 0.010593 19 6 0 -0.430500 -2.234524 0.903419 20 1 0 -1.303871 -2.403692 1.541071 21 1 0 -0.262453 -3.062304 0.208452 22 1 0 0.471631 -2.033817 1.489479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066929 0.000000 3 C 1.341195 2.245530 0.000000 4 H 2.245651 2.911135 1.066872 0.000000 5 C 2.119712 3.182526 1.533349 2.340655 0.000000 6 H 2.829962 3.867421 2.208032 2.855379 1.118910 7 C 1.533269 2.340374 2.120383 3.183234 1.598250 8 H 2.205162 2.852132 2.828700 3.865849 2.233749 9 C 3.287982 4.277414 2.554319 2.999088 1.501374 10 C 2.561776 3.010875 3.289630 4.279198 2.707008 11 O 4.188375 5.125176 3.675810 4.185792 2.464506 12 O 3.698850 4.209460 4.221675 5.168216 3.315300 13 O 3.747542 4.654453 2.673368 2.587713 2.337728 14 O 2.654181 2.586764 3.695868 4.588282 3.655425 15 C 5.098144 5.944396 4.087846 3.898349 3.697582 16 H 5.521878 6.299448 4.401190 3.943451 4.331174 17 H 5.242712 5.992781 4.444836 4.375332 4.065258 18 H 5.749792 6.678251 4.731837 4.630761 4.046144 19 C 4.079314 3.907999 5.057101 5.888007 4.933343 20 H 4.370899 3.935455 5.439677 6.184911 5.593801 21 H 4.702381 4.582992 5.722703 6.640512 5.395852 22 H 4.483750 4.463288 5.234899 5.981114 5.018321 6 7 8 9 10 6 H 0.000000 7 C 2.232956 0.000000 8 H 2.338248 1.117841 0.000000 9 C 2.173781 2.714016 3.494023 0.000000 10 C 3.485303 1.502203 2.175432 3.185710 0.000000 11 O 2.995707 3.298878 4.002747 1.204211 3.311169 12 O 3.993703 2.462054 2.958163 3.368767 1.204424 13 O 2.932320 3.699766 4.541565 1.387180 4.277477 14 O 4.524607 2.341785 2.990412 4.200479 1.386577 15 C 4.243108 4.973690 5.847363 2.411387 5.275924 16 H 4.830392 5.658363 6.536140 3.263973 6.088194 17 H 4.797226 5.073950 6.041476 2.713971 5.069103 18 H 4.372659 5.393716 6.143080 2.683082 5.700583 19 C 5.828008 3.701159 4.289404 5.201667 2.411408 20 H 6.510966 4.336128 4.910491 5.963307 3.264193 21 H 6.162182 4.055337 4.409382 5.709547 2.700041 22 H 5.988264 4.061055 4.810825 4.964460 2.696861 11 12 13 14 15 11 O 0.000000 12 O 3.048002 0.000000 13 O 2.257957 4.591771 0.000000 14 O 4.448178 2.258599 5.038723 0.000000 15 C 2.664288 5.349994 1.452548 6.018274 0.000000 16 H 3.713628 6.292729 1.999982 6.704956 1.094540 17 H 2.686141 5.034284 2.090056 5.695978 1.094139 18 H 2.631447 5.609027 2.093446 6.620075 1.094000 19 C 5.189882 2.666144 6.036714 1.452843 6.791567 20 H 6.085067 3.715711 6.652733 2.000365 7.434037 21 H 5.564460 2.669500 6.706727 2.091408 7.471991 22 H 4.800598 2.651595 5.723684 2.092457 6.266807 16 17 18 19 20 16 H 0.000000 17 H 1.814191 0.000000 18 H 1.815119 1.799333 0.000000 19 C 7.522703 6.263318 7.379702 0.000000 20 H 8.059379 6.897872 8.123136 1.094530 0.000000 21 H 8.283894 6.969280 7.944398 1.093818 1.814991 22 H 7.020206 5.605335 6.848129 1.094345 1.814353 21 22 21 H 0.000000 22 H 1.799360 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 0.669945 2.001465 -0.301149 2 1 0 1.453859 2.432074 -0.882865 3 6 0 -0.671140 1.986642 -0.309824 4 1 0 -1.457051 2.400572 -0.900776 5 6 0 -0.794789 0.943001 0.806726 6 1 0 -1.175504 1.395036 1.756821 7 6 0 0.803319 0.961401 0.817507 8 1 0 1.162524 1.424473 1.769402 9 6 0 -1.578287 -0.282320 0.434110 10 6 0 1.607194 -0.257016 0.462739 11 8 0 -1.472765 -1.426386 0.794807 12 8 0 1.572713 -1.375597 0.907963 13 8 0 -2.549930 0.092617 -0.482187 14 8 0 2.488302 0.084351 -0.552008 15 6 0 -3.423766 -0.964790 -0.959887 16 1 0 -4.111500 -0.425854 -1.619119 17 1 0 -2.833714 -1.708527 -1.503794 18 1 0 -3.942078 -1.427026 -0.114590 19 6 0 3.367512 -0.972488 -1.021939 20 1 0 3.945616 -0.471260 -1.804603 21 1 0 4.001094 -1.315979 -0.199123 22 1 0 2.770263 -1.798751 -1.419648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5450645 0.6130479 0.5266798 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 424.1851449375 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999771 0.021376 -0.001195 -0.000740 Ang= 2.46 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) = -0.199360088806 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9950 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 0.003630656 0.000213836 0.004036983 2 1 -0.001364351 0.001090655 -0.003218841 3 6 0.001492610 -0.003397846 0.003861558 4 1 -0.001618878 0.000590212 -0.003254524 5 6 -0.009394207 -0.001454124 -0.001693326 6 1 0.005604379 -0.000398100 0.003209886 7 6 -0.002862233 0.008713837 -0.000722861 8 1 0.003480332 -0.004725240 0.002837161 9 6 -0.000168928 -0.005417236 0.002675694 10 6 0.005099969 0.003546608 0.002550521 11 8 -0.001122686 0.001994219 -0.002530573 12 8 -0.003049241 -0.000400495 -0.002780032 13 8 -0.000191399 -0.000897292 -0.002099546 14 8 0.000457758 0.000378299 -0.002225696 15 6 -0.000108646 0.000186046 -0.000242145 16 1 -0.000120757 0.000137685 0.000002568 17 1 -0.000032228 -0.000338400 0.000105116 18 1 0.000278317 0.000052706 -0.000164147 19 6 -0.000216330 0.000091599 -0.000258443 20 1 -0.000154749 0.000080235 0.000009911 21 1 0.000058325 -0.000261050 -0.000143554 22 1 0.000302286 0.000213847 0.000044289 ------------------------------------------------------------------- Cartesian Forces: Max 0.009394207 RMS 0.002666260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007400945 RMS 0.001586363 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.43D-03 DEPred=-3.60D-03 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 3.65D-01 DXNew= 5.0454D+00 1.0950D+00 Trust test= 9.51D-01 RLast= 3.65D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00237 0.00456 0.00667 0.01295 Eigenvalues --- 0.01295 0.01296 0.01307 0.01636 0.01826 Eigenvalues --- 0.02805 0.03268 0.03654 0.04944 0.05106 Eigenvalues --- 0.07895 0.08475 0.09895 0.10371 0.10375 Eigenvalues --- 0.11010 0.11011 0.11424 0.14980 0.15665 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16112 0.20401 0.23453 0.24905 0.25000 Eigenvalues --- 0.25000 0.25001 0.25096 0.25981 0.28525 Eigenvalues --- 0.33659 0.36233 0.37088 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37263 Eigenvalues --- 0.37361 0.40989 0.40992 0.41018 0.43039 Eigenvalues --- 0.46088 0.50755 0.54792 0.80216 0.82895 RFO step: Lambda=-5.09328841D-03 EMin= 2.29329891D-03 Quartic linear search produced a step of 0.10361. Iteration 1 RMS(Cart)= 0.09032029 RMS(Int)= 0.00341789 Iteration 2 RMS(Cart)= 0.00564262 RMS(Int)= 0.00155701 Iteration 3 RMS(Cart)= 0.00001356 RMS(Int)= 0.00155698 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00155698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01620 -0.00071 0.00012 -0.00119 -0.00107 2.01513 R2 2.53449 -0.00303 0.00228 0.01387 0.01645 2.55094 R3 2.89746 -0.00073 0.00107 0.00411 0.00524 2.90270 R4 2.01610 -0.00068 0.00010 -0.00124 -0.00114 2.01496 R5 2.89761 -0.00082 0.00107 0.00390 0.00495 2.90256 R6 2.11443 -0.00311 -0.00320 -0.03223 -0.03543 2.07900 R7 3.02026 -0.00740 0.00397 -0.00689 -0.00321 3.01704 R8 2.83719 -0.00280 0.00265 0.02034 0.02299 2.86018 R9 2.11241 -0.00274 -0.00294 -0.02918 -0.03212 2.08030 R10 2.83875 -0.00325 0.00280 0.02217 0.02497 2.86373 R11 2.27563 -0.00193 0.00027 0.00296 0.00323 2.27886 R12 2.62139 -0.00204 0.00033 0.00143 0.00175 2.62314 R13 2.27603 -0.00219 0.00028 0.00301 0.00329 2.27932 R14 2.62025 -0.00216 0.00057 0.00321 0.00378 2.62403 R15 2.74492 -0.00012 0.00009 0.00113 0.00122 2.74614 R16 2.74548 -0.00028 0.00014 0.00110 0.00124 2.74671 R17 2.06838 0.00015 -0.00026 -0.00139 -0.00165 2.06673 R18 2.06762 0.00031 0.00003 0.00105 0.00108 2.06870 R19 2.06736 0.00032 0.00011 0.00165 0.00176 2.06912 R20 2.06836 0.00012 -0.00025 -0.00145 -0.00171 2.06665 R21 2.06702 0.00030 0.00010 0.00152 0.00163 2.06864 R22 2.06801 0.00031 0.00005 0.00114 0.00118 2.06919 A1 2.39737 0.00020 -0.00115 -0.00365 -0.00690 2.39046 A2 2.22389 0.00059 0.00202 0.01696 0.01696 2.24086 A3 1.65510 -0.00074 0.00026 -0.00376 -0.00363 1.65146 A4 2.39777 0.00024 -0.00114 -0.00331 -0.00638 2.39139 A5 1.65434 -0.00073 0.00026 -0.00366 -0.00346 1.65088 A6 2.22435 0.00053 0.00195 0.01596 0.01606 2.24042 A7 1.95065 0.00088 0.00459 0.04998 0.05405 2.00469 A8 1.48714 0.00076 -0.00026 0.00374 0.00357 1.49072 A9 2.00077 0.00175 -0.00103 0.01564 0.01472 2.01549 A10 1.90694 0.00196 0.00301 0.03606 0.03725 1.94418 A11 1.94216 -0.00211 -0.00488 -0.05953 -0.06421 1.87795 A12 2.13279 -0.00226 0.00057 -0.02012 -0.01960 2.11319 A13 1.48661 0.00070 -0.00026 0.00368 0.00352 1.49012 A14 1.94790 0.00094 0.00451 0.04839 0.05242 2.00032 A15 2.00913 0.00182 -0.00079 0.01772 0.01699 2.02612 A16 1.90903 0.00195 0.00292 0.03489 0.03609 1.94512 A17 2.12252 -0.00187 0.00125 -0.01150 -0.01029 2.11223 A18 1.94459 -0.00247 -0.00550 -0.06623 -0.07142 1.87316 A19 2.28538 -0.00066 -0.00064 -0.00733 -0.01334 2.27204 A20 1.88481 -0.00052 0.00144 0.00811 0.00411 1.88892 A21 2.11299 0.00119 -0.00042 -0.00030 -0.00626 2.10673 A22 2.27925 -0.00078 -0.00058 -0.00723 -0.01436 2.26489 A23 1.88936 -0.00041 0.00147 0.00903 0.00386 1.89322 A24 2.11457 0.00121 -0.00043 -0.00080 -0.00800 2.10657 A25 2.02846 -0.00017 -0.00050 -0.00144 -0.00194 2.02652 A26 2.02883 -0.00034 -0.00043 -0.00152 -0.00195 2.02688 A27 1.79018 -0.00012 0.00080 0.00463 0.00542 1.79560 A28 1.91122 -0.00027 0.00037 0.00119 0.00155 1.91277 A29 1.91611 0.00015 0.00029 0.00339 0.00367 1.91978 A30 1.95427 0.00015 -0.00045 -0.00244 -0.00290 1.95137 A31 1.95597 0.00003 -0.00056 -0.00384 -0.00441 1.95156 A32 1.93092 0.00004 -0.00032 -0.00217 -0.00250 1.92842 A33 1.79036 -0.00016 0.00085 0.00478 0.00562 1.79598 A34 1.91309 0.00017 0.00028 0.00335 0.00362 1.91671 A35 1.91400 -0.00030 0.00037 0.00094 0.00130 1.91530 A36 1.95603 0.00006 -0.00054 -0.00351 -0.00406 1.95197 A37 1.95427 0.00017 -0.00046 -0.00254 -0.00301 1.95126 A38 1.93094 0.00005 -0.00035 -0.00227 -0.00263 1.92831 D1 -0.00150 0.00007 0.00022 0.00285 0.00299 0.00149 D2 3.01437 0.00051 0.00821 0.08784 0.09458 3.10895 D3 -3.01642 -0.00044 -0.00807 -0.08664 -0.09331 -3.10973 D4 -0.00055 0.00000 -0.00009 -0.00165 -0.00172 -0.00227 D5 -3.03310 -0.00041 -0.00648 -0.07274 -0.07986 -3.11296 D6 1.34855 -0.00283 -0.00965 -0.11400 -0.12431 1.22423 D7 -0.89023 -0.00179 -0.00536 -0.08022 -0.08611 -0.97634 D8 0.00053 0.00000 0.00008 0.00158 0.00166 0.00219 D9 -1.90101 -0.00242 -0.00309 -0.03967 -0.04279 -1.94380 D10 2.14340 -0.00138 0.00120 -0.00590 -0.00459 2.13881 D11 1.90015 0.00245 0.00336 0.04430 0.04769 1.94784 D12 0.00053 0.00000 0.00008 0.00158 0.00166 0.00219 D13 -2.15244 0.00180 -0.00021 0.01908 0.01886 -2.13358 D14 -1.34859 0.00281 0.00967 0.11493 0.12515 -1.22344 D15 3.03497 0.00036 0.00640 0.07221 0.07913 3.11410 D16 0.88200 0.00216 0.00610 0.08971 0.09633 0.97832 D17 -0.00046 0.00000 -0.00007 -0.00139 -0.00146 -0.00192 D18 1.94080 0.00133 0.00470 0.05284 0.05835 1.99915 D19 -2.03602 -0.00222 0.00077 -0.02246 -0.02169 -2.05771 D20 -1.94472 -0.00128 -0.00493 -0.05735 -0.06313 -2.00786 D21 -0.00346 0.00005 -0.00016 -0.00312 -0.00332 -0.00678 D22 2.30290 -0.00351 -0.00409 -0.07842 -0.08336 2.21954 D23 2.02765 0.00212 -0.00136 0.01552 0.01418 2.04183 D24 -2.31428 0.00345 0.00341 0.06974 0.07399 -2.24028 D25 -0.00791 -0.00010 -0.00052 -0.00555 -0.00604 -0.01396 D26 2.58928 0.00135 -0.00221 0.13188 0.12966 2.71893 D27 -0.54957 -0.00084 0.00781 -0.07307 -0.06455 -0.61412 D28 -1.45903 0.00220 -0.00107 0.16200 0.15971 -1.29932 D29 1.68532 0.00000 0.00895 -0.04295 -0.03450 1.65082 D30 0.83733 0.00039 -0.00146 0.12733 0.12602 0.96335 D31 -2.30151 -0.00180 0.00857 -0.07762 -0.06819 -2.36970 D32 -2.69800 -0.00181 0.00057 -0.18148 -0.18083 -2.87883 D33 0.43836 0.00064 -0.01046 0.04443 0.03317 0.47153 D34 -0.94678 -0.00070 0.00041 -0.17081 -0.17035 -1.11712 D35 2.18959 0.00175 -0.01062 0.05510 0.04365 2.23324 D36 1.34476 -0.00248 -0.00003 -0.20485 -0.20368 1.14108 D37 -1.80206 -0.00002 -0.01106 0.02107 0.01032 -1.79175 D38 -3.13469 0.00114 -0.00629 0.09035 0.08428 -3.05041 D39 0.00933 -0.00079 0.00253 -0.09037 -0.08806 -0.07873 D40 3.13060 -0.00114 0.00672 -0.09480 -0.08824 3.04237 D41 -0.01563 0.00102 -0.00304 0.10564 0.10275 0.08712 D42 3.10140 0.00005 -0.00005 0.00167 0.00162 3.10302 D43 -1.10388 0.00004 0.00002 0.00184 0.00186 -1.10202 D44 1.01930 0.00001 0.00004 0.00207 0.00211 1.02141 D45 3.13571 -0.00007 0.00006 -0.00219 -0.00213 3.13358 D46 -1.06660 -0.00001 0.00001 -0.00217 -0.00215 -1.06875 D47 1.05645 -0.00004 -0.00002 -0.00224 -0.00226 1.05419 Item Value Threshold Converged? Maximum Force 0.007401 0.000450 NO RMS Force 0.001586 0.000300 NO Maximum Displacement 0.274579 0.001800 NO RMS Displacement 0.087852 0.001200 NO Predicted change in Energy=-3.371944D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544858 1.407227 -0.593044 2 1 0 -2.460276 1.025101 -0.201742 3 6 0 -0.894705 2.590179 -0.605689 4 1 0 -1.057956 3.574047 -0.228486 5 6 0 0.323268 2.052797 -1.371821 6 1 0 0.434186 2.441153 -2.395163 7 6 0 -0.447216 0.654520 -1.359881 8 1 0 -0.730299 0.342231 -2.376839 9 6 0 1.655964 2.216468 -0.673292 10 6 0 0.141759 -0.555808 -0.663671 11 8 0 2.681539 1.594555 -0.798441 12 8 0 1.150868 -1.170363 -0.906278 13 8 0 1.634366 3.414186 0.028028 14 8 0 -0.813062 -1.073805 0.201280 15 6 0 2.878695 3.801296 0.671121 16 1 0 2.633202 4.770974 1.113344 17 1 0 3.143323 3.061864 1.433752 18 1 0 3.675706 3.884414 -0.075025 19 6 0 -0.467324 -2.320272 0.864186 20 1 0 -1.346618 -2.519754 1.483111 21 1 0 -0.307702 -3.105469 0.118326 22 1 0 0.433317 -2.179118 1.470718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066362 0.000000 3 C 1.349902 2.250256 0.000000 4 H 2.250574 2.909354 1.066269 0.000000 5 C 2.124418 3.189571 1.535967 2.351424 0.000000 6 H 2.869364 3.897975 2.233915 2.864337 1.100160 7 C 1.536042 2.351813 2.125048 3.190093 1.596549 8 H 2.231512 2.861848 2.866578 3.894536 2.246353 9 C 3.302510 4.311049 2.578787 3.066959 1.513542 10 C 2.589048 3.079486 3.312831 4.322545 2.709104 11 O 4.235530 5.207551 3.717249 4.269316 2.469856 12 O 3.742863 4.284483 4.291433 5.277095 3.360121 13 O 3.810654 4.746221 2.734371 2.709235 2.352006 14 O 2.705919 2.698360 3.752685 4.674099 3.679883 15 C 5.186280 6.080605 4.163604 4.044523 3.709591 16 H 5.628742 6.457905 4.489662 4.105825 4.347450 17 H 5.368870 6.182521 4.548348 4.547100 4.103920 18 H 5.801645 6.770672 4.779676 4.746308 4.034270 19 C 4.144737 4.037274 5.143511 6.023767 4.974786 20 H 4.446447 4.079823 5.538837 6.336189 5.643348 21 H 4.732972 4.668792 5.771410 6.730460 5.406142 22 H 4.586301 4.630013 5.368547 6.181432 5.099142 6 7 8 9 10 6 H 0.000000 7 C 2.245158 0.000000 8 H 2.400383 1.100846 0.000000 9 C 2.123221 2.708220 3.479812 0.000000 10 C 3.473522 1.515418 2.121768 3.158864 0.000000 11 O 2.883894 3.314814 3.962360 1.205920 3.330572 12 O 3.971582 2.467758 2.826531 3.432205 1.206167 13 O 2.873862 3.724921 4.562010 1.388108 4.297345 14 O 4.544456 2.357579 2.942568 4.205576 1.388577 15 C 4.150628 5.008878 5.854915 2.411264 5.315716 16 H 4.751143 5.705350 6.565690 3.266888 6.143262 17 H 4.731310 5.147006 6.076344 2.714141 5.147438 18 H 4.239516 5.392732 6.103957 2.686880 5.705335 19 C 5.840141 3.714332 4.202656 5.239676 2.412190 20 H 6.543918 4.355174 4.844586 6.008109 3.268183 21 H 6.134578 4.042533 4.276806 5.727623 2.704498 22 H 6.024280 4.100870 4.744986 5.041113 2.697362 11 12 13 14 15 11 O 0.000000 12 O 3.162176 0.000000 13 O 2.256254 4.703700 0.000000 14 O 4.509083 2.256774 5.114879 0.000000 15 C 2.658607 5.494631 1.453196 6.133224 0.000000 16 H 3.707681 6.447920 2.004110 6.846170 1.093665 17 H 2.710890 5.230427 2.092162 5.854548 1.094711 18 H 2.599067 5.711091 2.097332 6.693976 1.094929 19 C 5.292026 2.659958 6.164436 1.453498 6.979019 20 H 6.193470 3.710454 6.798174 2.004629 7.646454 21 H 5.645020 2.630946 6.803358 2.095215 7.626409 22 H 4.944107 2.680033 5.899909 2.094433 6.510344 16 17 18 19 20 16 H 0.000000 17 H 1.812165 0.000000 18 H 1.812464 1.799007 0.000000 19 C 7.743456 6.506041 7.519637 0.000000 20 H 8.314469 7.163551 8.286428 1.093626 0.000000 21 H 8.466247 7.188596 8.047570 1.094678 1.812469 22 H 7.298698 5.900288 7.047612 1.094970 1.812278 21 22 21 H 0.000000 22 H 1.798944 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 0.671538 2.040837 -0.241036 2 1 0 1.450337 2.561466 -0.750490 3 6 0 -0.678300 2.030838 -0.249500 4 1 0 -1.458868 2.538595 -0.768946 5 6 0 -0.799442 0.912035 0.795871 6 1 0 -1.211216 1.228005 1.765900 7 6 0 0.796995 0.926242 0.808423 8 1 0 1.188943 1.256042 1.782831 9 6 0 -1.566354 -0.314597 0.350865 10 6 0 1.592180 -0.294726 0.391998 11 8 0 -1.510518 -1.452714 0.745600 12 8 0 1.647379 -1.388671 0.897049 13 8 0 -2.596835 0.096586 -0.483329 14 8 0 2.517313 0.089632 -0.569535 15 6 0 -3.518996 -0.938703 -0.918732 16 1 0 -4.246788 -0.381670 -1.515504 17 1 0 -2.982042 -1.679491 -1.519818 18 1 0 -3.984631 -1.414964 -0.049693 19 6 0 3.459596 -0.931718 -0.995686 20 1 0 4.064540 -0.409593 -1.742309 21 1 0 4.060936 -1.261173 -0.142357 22 1 0 2.916771 -1.777122 -1.431110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591666 0.5950188 0.5084499 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 422.1508130060 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.013011 -0.000595 -0.001033 Ang= -1.50 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) = -0.199741462360 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9949 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 0.009312337 0.008620680 -0.002651536 2 1 0.001019100 -0.000194984 -0.001192295 3 6 -0.002489611 -0.012717098 -0.002340011 4 1 0.000632513 -0.000705122 -0.001294212 5 6 -0.004116054 -0.007153820 0.014973220 6 1 0.000507803 0.002523771 -0.004742188 7 6 0.004999941 0.006869536 0.015205065 8 1 -0.001656849 -0.001648922 -0.004567071 9 6 0.002816351 0.004933942 -0.010195165 10 6 -0.005289150 -0.005519426 -0.009808487 11 8 -0.005435601 -0.001613414 0.003225033 12 8 -0.001157364 0.006027836 0.003060341 13 8 -0.002072958 -0.004691099 0.000872315 14 8 0.003734775 0.004546431 0.000304637 15 6 0.000449675 -0.000575365 0.000300596 16 1 -0.000811564 0.000372992 -0.000068164 17 1 -0.000236063 -0.000135670 -0.000144555 18 1 -0.000342460 -0.000292381 -0.000409008 19 6 0.000836906 0.000110295 0.000109066 20 1 -0.000691333 0.000577316 -0.000003652 21 1 0.000033536 0.000412526 -0.000448175 22 1 -0.000043932 0.000251975 -0.000185754 ------------------------------------------------------------------- Cartesian Forces: Max 0.015205065 RMS 0.004677153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011836792 RMS 0.002731381 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.81D-04 DEPred=-3.37D-03 R= 1.13D-01 Trust test= 1.13D-01 RLast= 5.79D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.00581 0.01289 0.01294 Eigenvalues --- 0.01295 0.01296 0.01395 0.01638 0.02796 Eigenvalues --- 0.02979 0.03504 0.03848 0.04930 0.05223 Eigenvalues --- 0.07448 0.08104 0.09800 0.10149 0.10344 Eigenvalues --- 0.10473 0.10973 0.10975 0.15035 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16021 Eigenvalues --- 0.16118 0.20363 0.23342 0.24673 0.24755 Eigenvalues --- 0.24850 0.25000 0.25002 0.25396 0.28525 Eigenvalues --- 0.33636 0.37081 0.37167 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37242 0.37268 Eigenvalues --- 0.37414 0.40989 0.40992 0.41013 0.42798 Eigenvalues --- 0.46032 0.50650 0.55838 0.80216 0.82658 RFO step: Lambda=-3.48563499D-03 EMin= 2.23560016D-03 Quartic linear search produced a step of -0.46017. Iteration 1 RMS(Cart)= 0.20128952 RMS(Int)= 0.00593066 Iteration 2 RMS(Cart)= 0.01527208 RMS(Int)= 0.00032633 Iteration 3 RMS(Cart)= 0.00003994 RMS(Int)= 0.00032527 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01513 -0.00124 0.00049 -0.00556 -0.00506 2.01007 R2 2.55094 -0.01184 -0.00757 -0.01932 -0.02686 2.52409 R3 2.90270 -0.00613 -0.00241 -0.00636 -0.00878 2.89392 R4 2.01496 -0.00121 0.00052 -0.00545 -0.00493 2.01003 R5 2.90256 -0.00598 -0.00228 -0.00646 -0.00873 2.89383 R6 2.07900 0.00535 0.01631 -0.01802 -0.00172 2.07728 R7 3.01704 -0.01108 0.00148 -0.06545 -0.06400 2.95304 R8 2.86018 -0.00814 -0.01058 -0.00985 -0.02044 2.83974 R9 2.08030 0.00511 0.01478 -0.01597 -0.00119 2.07911 R10 2.86373 -0.00932 -0.01149 -0.01197 -0.02346 2.84026 R11 2.27886 -0.00413 -0.00149 -0.00030 -0.00179 2.27707 R12 2.62314 -0.00427 -0.00081 -0.00845 -0.00926 2.61388 R13 2.27932 -0.00466 -0.00152 -0.00095 -0.00246 2.27686 R14 2.62403 -0.00500 -0.00174 -0.00863 -0.01037 2.61366 R15 2.74614 -0.00112 -0.00056 -0.00074 -0.00131 2.74484 R16 2.74671 -0.00137 -0.00057 -0.00136 -0.00193 2.74479 R17 2.06673 0.00049 0.00076 0.00148 0.00224 2.06897 R18 2.06870 -0.00007 -0.00050 0.00226 0.00176 2.07046 R19 2.06912 0.00001 -0.00081 0.00270 0.00189 2.07101 R20 2.06665 0.00045 0.00079 0.00133 0.00211 2.06877 R21 2.06864 0.00001 -0.00075 0.00260 0.00185 2.07049 R22 2.06919 -0.00011 -0.00054 0.00225 0.00171 2.07090 A1 2.39046 0.00066 0.00318 0.01267 0.01660 2.40706 A2 2.24086 -0.00097 -0.00781 -0.00263 -0.00969 2.23117 A3 1.65146 0.00030 0.00167 -0.00817 -0.00652 1.64495 A4 2.39139 0.00066 0.00294 0.01288 0.01653 2.40792 A5 1.65088 0.00029 0.00159 -0.00742 -0.00588 1.64500 A6 2.24042 -0.00097 -0.00739 -0.00349 -0.01019 2.23023 A7 2.00469 -0.00072 -0.02487 0.02595 0.00117 2.00586 A8 1.49072 -0.00034 -0.00164 0.00751 0.00591 1.49662 A9 2.01549 0.00150 -0.00678 0.02460 0.01790 2.03340 A10 1.94418 0.00091 -0.01714 0.03264 0.01625 1.96043 A11 1.87795 0.00049 0.02955 -0.02869 0.00056 1.87851 A12 2.11319 -0.00208 0.00902 -0.05013 -0.04106 2.07213 A13 1.49012 -0.00025 -0.00162 0.00807 0.00648 1.49660 A14 2.00032 -0.00072 -0.02412 0.02359 -0.00046 1.99987 A15 2.02612 0.00150 -0.00782 0.02484 0.01717 2.04328 A16 1.94512 0.00089 -0.01661 0.03170 0.01584 1.96096 A17 2.11223 -0.00206 0.00473 -0.04211 -0.03737 2.07486 A18 1.87316 0.00044 0.03287 -0.03310 -0.00052 1.87264 A19 2.27204 -0.00015 0.00614 0.00341 0.00875 2.28079 A20 1.88892 -0.00188 -0.00189 -0.00798 -0.01065 1.87826 A21 2.10673 0.00278 0.00288 0.01464 0.01674 2.12348 A22 2.26489 -0.00029 0.00661 0.00243 0.00858 2.27346 A23 1.89322 -0.00173 -0.00178 -0.00674 -0.00896 1.88426 A24 2.10657 0.00290 0.00368 0.01448 0.01773 2.12430 A25 2.02652 -0.00009 0.00089 0.00312 0.00402 2.03053 A26 2.02688 -0.00039 0.00090 0.00200 0.00290 2.02978 A27 1.79560 -0.00097 -0.00249 -0.00749 -0.01000 1.78561 A28 1.91277 -0.00016 -0.00071 -0.00129 -0.00201 1.91077 A29 1.91978 -0.00071 -0.00169 0.00071 -0.00098 1.91880 A30 1.95137 0.00056 0.00133 0.00320 0.00452 1.95590 A31 1.95156 0.00070 0.00203 0.00235 0.00437 1.95593 A32 1.92842 0.00044 0.00115 0.00184 0.00299 1.93141 A33 1.79598 -0.00101 -0.00258 -0.00772 -0.01032 1.78566 A34 1.91671 -0.00071 -0.00166 0.00067 -0.00100 1.91571 A35 1.91530 -0.00015 -0.00060 -0.00145 -0.00206 1.91325 A36 1.95197 0.00071 0.00187 0.00271 0.00457 1.95653 A37 1.95126 0.00058 0.00138 0.00324 0.00461 1.95586 A38 1.92831 0.00044 0.00121 0.00186 0.00306 1.93137 D1 0.00149 0.00000 -0.00138 0.00243 0.00112 0.00262 D2 3.10895 -0.00060 -0.04352 0.06864 0.02622 3.13517 D3 -3.10973 0.00056 0.04294 -0.06854 -0.02662 -3.13634 D4 -0.00227 -0.00004 0.00079 -0.00233 -0.00152 -0.00380 D5 -3.11296 0.00049 0.03675 -0.05992 -0.02268 -3.13564 D6 1.22423 -0.00031 0.05721 -0.10084 -0.04313 1.18111 D7 -0.97634 -0.00166 0.03963 -0.09806 -0.05806 -1.03440 D8 0.00219 0.00004 -0.00076 0.00229 0.00153 0.00372 D9 -1.94380 -0.00076 0.01969 -0.03863 -0.01892 -1.96272 D10 2.13881 -0.00211 0.00211 -0.03586 -0.03385 2.10496 D11 1.94784 0.00082 -0.02194 0.04439 0.02242 1.97025 D12 0.00219 0.00004 -0.00076 0.00229 0.00153 0.00372 D13 -2.13358 0.00225 -0.00868 0.04982 0.04121 -2.09237 D14 -1.22344 0.00034 -0.05759 0.10245 0.04444 -1.17900 D15 3.11410 -0.00044 -0.03641 0.06034 0.02355 3.13765 D16 0.97832 0.00177 -0.04433 0.10788 0.06324 1.04156 D17 -0.00192 -0.00003 0.00067 -0.00200 -0.00132 -0.00324 D18 1.99915 -0.00082 -0.02685 0.02952 0.00241 2.00156 D19 -2.05771 -0.00119 0.00998 -0.02717 -0.01719 -2.07490 D20 -2.00786 0.00080 0.02905 -0.03599 -0.00665 -2.01450 D21 -0.00678 0.00000 0.00153 -0.00447 -0.00292 -0.00970 D22 2.21954 -0.00036 0.03836 -0.06116 -0.02251 2.19703 D23 2.04183 0.00109 -0.00653 0.02106 0.01454 2.05637 D24 -2.24028 0.00029 -0.03405 0.05259 0.01827 -2.22202 D25 -0.01396 -0.00007 0.00278 -0.00411 -0.00133 -0.01528 D26 2.71893 -0.00263 -0.05967 0.00497 -0.05495 2.66398 D27 -0.61412 0.00222 0.02970 0.06793 0.09715 -0.51696 D28 -1.29932 -0.00196 -0.07349 0.03512 -0.03798 -1.33730 D29 1.65082 0.00289 0.01587 0.09808 0.11412 1.76494 D30 0.96335 -0.00199 -0.05799 0.00779 -0.05001 0.91335 D31 -2.36970 0.00286 0.03138 0.07075 0.10210 -2.26760 D32 -2.87883 0.00253 0.08321 -0.06111 0.02232 -2.85651 D33 0.47153 -0.00269 -0.01526 -0.11932 -0.13410 0.33743 D34 -1.11712 0.00200 0.07839 -0.05879 0.01935 -1.09777 D35 2.23324 -0.00323 -0.02009 -0.11700 -0.13707 2.09617 D36 1.14108 0.00191 0.09373 -0.08414 0.00922 1.15030 D37 -1.79175 -0.00332 -0.00475 -0.14235 -0.14720 -1.93894 D38 -3.05041 -0.00218 -0.03878 -0.02676 -0.06595 -3.11636 D39 -0.07873 0.00181 0.04052 0.02797 0.06891 -0.00983 D40 3.04237 0.00239 0.04060 0.03310 0.07417 3.11654 D41 0.08712 -0.00189 -0.04728 -0.01747 -0.06522 0.02190 D42 3.10302 -0.00009 -0.00075 0.00031 -0.00044 3.10258 D43 -1.10202 -0.00004 -0.00086 -0.00058 -0.00143 -1.10345 D44 1.02141 -0.00004 -0.00097 0.00134 0.00036 1.02177 D45 3.13358 0.00010 0.00098 -0.00089 0.00010 3.13367 D46 -1.06875 0.00004 0.00099 -0.00162 -0.00062 -1.06938 D47 1.05419 0.00004 0.00104 0.00019 0.00122 1.05541 Item Value Threshold Converged? Maximum Force 0.011837 0.000450 NO RMS Force 0.002731 0.000300 NO Maximum Displacement 0.700763 0.001800 NO RMS Displacement 0.211184 0.001200 NO Predicted change in Energy=-3.055823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.587047 1.433759 -0.667628 2 1 0 -2.502034 1.040528 -0.294013 3 6 0 -0.940299 2.602398 -0.675911 4 1 0 -1.089163 3.590299 -0.310853 5 6 0 0.260314 2.062169 -1.458027 6 1 0 0.375665 2.472297 -2.471358 7 6 0 -0.498915 0.696327 -1.453340 8 1 0 -0.798380 0.380561 -2.463828 9 6 0 1.597405 2.147548 -0.777521 10 6 0 0.142272 -0.488344 -0.786672 11 8 0 2.585803 1.469303 -0.900041 12 8 0 1.165619 -1.068704 -1.046748 13 8 0 1.569533 3.244990 0.063971 14 8 0 -0.698090 -0.914479 0.225820 15 6 0 2.790876 3.525037 0.798590 16 1 0 2.531305 4.438589 1.343328 17 1 0 3.010070 2.691036 1.474480 18 1 0 3.619532 3.684070 0.099232 19 6 0 -0.264029 -2.081288 0.974046 20 1 0 -1.073041 -2.206749 1.700838 21 1 0 -0.177252 -2.941640 0.301195 22 1 0 0.696035 -1.871285 1.458936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063683 0.000000 3 C 1.335689 2.241495 0.000000 4 H 2.241839 2.915102 1.063662 0.000000 5 C 2.105319 3.166898 1.531347 2.339290 0.000000 6 H 2.860811 3.882260 2.229869 2.839618 1.099250 7 C 1.531397 2.339871 2.105307 3.166818 1.562681 8 H 2.226557 2.836563 2.855406 3.875858 2.227167 9 C 3.265318 4.273719 2.580146 3.084956 1.502728 10 C 2.588280 3.093948 3.276723 4.286976 2.640032 11 O 4.179468 5.141712 3.710463 4.283824 2.463887 12 O 3.739414 4.297341 4.248458 5.227991 3.284979 13 O 3.712113 4.643862 2.694366 2.707100 2.330150 14 O 2.665092 2.710441 3.638710 4.553459 3.551663 15 C 5.068475 5.948231 4.116683 4.036065 3.692701 16 H 5.480307 6.289850 4.415990 4.069853 4.318838 17 H 5.225213 6.019554 4.498606 4.560680 4.068935 18 H 5.723673 6.679560 4.750044 4.727448 4.042272 19 C 4.098905 4.045043 5.011647 5.873560 4.833027 20 H 4.373457 4.070166 5.366045 6.136198 5.475392 21 H 4.697899 4.649359 5.680962 6.623625 5.322069 22 H 4.545113 4.666811 5.220057 6.012319 4.916358 6 7 8 9 10 6 H 0.000000 7 C 2.226055 0.000000 8 H 2.398708 1.100216 0.000000 9 C 2.113574 2.637676 3.421354 0.000000 10 C 3.414387 1.503002 2.110136 3.010885 0.000000 11 O 2.891323 3.227866 3.883746 1.204973 3.133062 12 O 3.897721 2.459944 2.822371 3.256256 1.204864 13 O 2.906934 3.616129 4.494634 1.383207 4.086374 14 O 4.460714 2.335368 2.986870 3.956261 1.383090 15 C 4.199293 4.888303 5.780472 2.409558 5.063140 16 H 4.802595 5.568493 6.484507 3.258686 5.875292 17 H 4.749482 4.986378 5.945827 2.713394 4.842059 18 H 4.312655 5.319651 6.082795 2.686743 5.503199 19 C 5.745881 3.696284 4.262066 4.941253 2.408875 20 H 6.434239 4.325079 4.910606 5.677451 3.258466 21 H 6.107657 4.051748 4.366711 5.496624 2.702630 22 H 5.866562 4.062251 4.763629 4.686708 2.694797 11 12 13 14 15 11 O 0.000000 12 O 2.912031 0.000000 13 O 2.261679 4.472672 0.000000 14 O 4.211168 2.261995 4.740200 0.000000 15 C 2.674592 5.210488 1.452505 5.675408 0.000000 16 H 3.721873 6.156934 1.996607 6.350840 1.094849 17 H 2.703883 4.888173 2.090825 5.320653 1.095642 18 H 2.640518 5.470266 2.096791 6.309084 1.095931 19 C 4.923459 2.674477 5.706087 1.452478 6.387027 20 H 5.802161 3.722361 6.275666 1.996554 6.971174 21 H 5.341709 2.669858 6.432878 2.094357 7.132678 22 H 4.505055 2.672657 5.374495 2.092758 5.826208 16 17 18 19 20 16 H 0.000000 17 H 1.816689 0.000000 18 H 1.816952 1.802461 0.000000 19 C 7.103455 5.809065 7.006190 0.000000 20 H 7.568331 6.380543 7.699813 1.094745 0.000000 21 H 7.930328 6.577436 7.639135 1.095657 1.817004 22 H 6.572374 5.115640 6.423207 1.095875 1.816778 21 22 21 H 0.000000 22 H 1.802402 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 0.660466 2.067056 -0.376394 2 1 0 1.444956 2.546008 -0.911746 3 6 0 -0.675134 2.051651 -0.377770 4 1 0 -1.469928 2.510530 -0.915458 5 6 0 -0.778138 1.036529 0.764133 6 1 0 -1.204647 1.430754 1.697422 7 6 0 0.784374 1.058857 0.769625 8 1 0 1.193659 1.474348 1.702538 9 6 0 -1.480880 -0.254632 0.452284 10 6 0 1.529582 -0.214503 0.482861 11 8 0 -1.354623 -1.353139 0.931136 12 8 0 1.551635 -1.256723 1.087004 13 8 0 -2.424434 0.007633 -0.524540 14 8 0 2.314414 -0.006431 -0.636818 15 6 0 -3.242951 -1.115095 -0.947959 16 1 0 -3.917834 -0.651009 -1.674493 17 1 0 -2.605874 -1.878934 -1.407431 18 1 0 -3.783826 -1.528230 -0.088984 19 6 0 3.143120 -1.122391 -1.058213 20 1 0 3.645417 -0.718969 -1.943321 21 1 0 3.851862 -1.378574 -0.262903 22 1 0 2.507637 -1.981474 -1.301278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4343371 0.6662396 0.5646059 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 427.4536391789 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998993 0.044762 -0.003080 -0.000885 Ang= 5.14 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) = -0.201657603553 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9949 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 -0.003676915 -0.005815827 -0.001453816 2 1 -0.000392018 -0.000328142 0.000635591 3 6 0.003095839 0.006144100 -0.001098538 4 1 0.000023473 0.000602860 0.000501491 5 6 0.003924642 0.003211950 0.004181079 6 1 -0.000157374 0.003802446 -0.006459609 7 6 -0.001315986 -0.005678605 0.004103340 8 1 -0.003081916 -0.001576546 -0.006379938 9 6 0.003145091 0.000388778 0.004129857 10 6 0.001589063 -0.003006872 0.003703265 11 8 -0.002136767 0.002701960 -0.000790702 12 8 -0.003457298 0.000487660 -0.000880493 13 8 0.001351801 -0.000910512 -0.000480803 14 8 0.001619641 -0.000349711 -0.000463662 15 6 0.000330112 0.000234269 0.000108157 16 1 0.000338183 0.000068617 0.000237894 17 1 -0.000132290 0.000395445 -0.000403287 18 1 -0.000674436 -0.000210598 0.000351671 19 6 -0.000028180 -0.000385228 0.000200101 20 1 0.000127939 -0.000339745 0.000245883 21 1 -0.000032221 0.000663453 0.000323546 22 1 -0.000460382 -0.000099750 -0.000311027 ------------------------------------------------------------------- Cartesian Forces: Max 0.006459609 RMS 0.002425977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011687545 RMS 0.001889735 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.92D-03 DEPred=-3.06D-03 R= 6.27D-01 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 5.0454D+00 1.1600D+00 Trust test= 6.27D-01 RLast= 3.87D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00237 0.00466 0.01286 0.01295 Eigenvalues --- 0.01295 0.01296 0.01560 0.01662 0.02792 Eigenvalues --- 0.03025 0.03543 0.03924 0.05109 0.05449 Eigenvalues --- 0.07414 0.07886 0.09713 0.10362 0.10387 Eigenvalues --- 0.11030 0.11030 0.11258 0.15002 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16126 0.20289 0.23805 0.24851 0.24977 Eigenvalues --- 0.24999 0.25000 0.25092 0.26893 0.28534 Eigenvalues --- 0.33828 0.36442 0.37085 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37263 Eigenvalues --- 0.37410 0.40989 0.40990 0.41006 0.42523 Eigenvalues --- 0.45723 0.50815 0.60380 0.80222 0.81647 RFO step: Lambda=-1.45763391D-03 EMin= 2.18268662D-03 Quartic linear search produced a step of -0.24379. Iteration 1 RMS(Cart)= 0.08293585 RMS(Int)= 0.00433746 Iteration 2 RMS(Cart)= 0.00560041 RMS(Int)= 0.00019254 Iteration 3 RMS(Cart)= 0.00002504 RMS(Int)= 0.00019219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01007 0.00068 0.00123 0.00018 0.00141 2.01148 R2 2.52409 0.00710 0.00655 -0.00002 0.00649 2.53058 R3 2.89392 0.00013 0.00214 -0.00483 -0.00269 2.89124 R4 2.01003 0.00073 0.00120 0.00032 0.00152 2.01155 R5 2.89383 0.00007 0.00213 -0.00462 -0.00251 2.89132 R6 2.07728 0.00736 0.00042 0.02351 0.02393 2.10121 R7 2.95304 0.01169 0.01560 0.01771 0.03335 2.98639 R8 2.83974 0.00356 0.00498 -0.00347 0.00151 2.84126 R9 2.07911 0.00715 0.00029 0.02255 0.02284 2.10194 R10 2.84026 0.00336 0.00572 -0.00571 0.00001 2.84027 R11 2.27707 -0.00319 0.00044 -0.00489 -0.00446 2.27261 R12 2.61388 -0.00047 0.00226 -0.00452 -0.00227 2.61162 R13 2.27686 -0.00298 0.00060 -0.00497 -0.00436 2.27250 R14 2.61366 -0.00059 0.00253 -0.00572 -0.00319 2.61047 R15 2.74484 0.00013 0.00032 -0.00098 -0.00066 2.74418 R16 2.74479 0.00025 0.00047 -0.00101 -0.00054 2.74424 R17 2.06897 0.00010 -0.00055 0.00063 0.00009 2.06905 R18 2.07046 -0.00058 -0.00043 -0.00139 -0.00182 2.06864 R19 2.07101 -0.00076 -0.00046 -0.00184 -0.00230 2.06871 R20 2.06877 0.00011 -0.00052 0.00062 0.00011 2.06887 R21 2.07049 -0.00072 -0.00045 -0.00173 -0.00218 2.06831 R22 2.07090 -0.00056 -0.00042 -0.00141 -0.00182 2.06908 A1 2.40706 -0.00046 -0.00405 -0.00110 -0.00517 2.40189 A2 2.23117 -0.00039 0.00236 -0.00217 0.00017 2.23134 A3 1.64495 0.00085 0.00159 0.00325 0.00488 1.64983 A4 2.40792 -0.00037 -0.00403 -0.00097 -0.00503 2.40289 A5 1.64500 0.00073 0.00143 0.00312 0.00456 1.64956 A6 2.23023 -0.00036 0.00248 -0.00223 0.00022 2.23045 A7 2.00586 -0.00046 -0.00028 -0.01655 -0.01687 1.98899 A8 1.49662 -0.00072 -0.00144 -0.00321 -0.00466 1.49196 A9 2.03340 -0.00036 -0.00437 0.00039 -0.00400 2.02939 A10 1.96043 0.00014 -0.00396 -0.00548 -0.00966 1.95077 A11 1.87851 -0.00031 -0.00014 0.00831 0.00814 1.88666 A12 2.07213 0.00171 0.01001 0.01293 0.02288 2.09501 A13 1.49660 -0.00087 -0.00158 -0.00318 -0.00480 1.49180 A14 1.99987 -0.00043 0.00011 -0.01704 -0.01696 1.98291 A15 2.04328 0.00001 -0.00418 0.00488 0.00064 2.04392 A16 1.96096 0.00022 -0.00386 -0.00541 -0.00946 1.95150 A17 2.07486 0.00147 0.00911 0.00925 0.01833 2.09319 A18 1.87264 -0.00040 0.00013 0.00784 0.00799 1.88063 A19 2.28079 -0.00093 -0.00213 -0.00309 -0.00448 2.27631 A20 1.87826 0.00177 0.00260 0.00228 0.00563 1.88389 A21 2.12348 -0.00087 -0.00408 0.00145 -0.00188 2.12160 A22 2.27346 -0.00151 -0.00209 -0.00448 -0.00574 2.26772 A23 1.88426 0.00204 0.00218 0.00352 0.00654 1.89079 A24 2.12430 -0.00056 -0.00432 0.00309 -0.00040 2.12389 A25 2.03053 0.00042 -0.00098 0.00050 -0.00048 2.03005 A26 2.02978 0.00044 -0.00071 0.00009 -0.00062 2.02916 A27 1.78561 0.00076 0.00244 0.00200 0.00444 1.79005 A28 1.91077 -0.00016 0.00049 -0.00192 -0.00143 1.90933 A29 1.91880 -0.00040 0.00024 -0.00372 -0.00348 1.91532 A30 1.95590 -0.00012 -0.00110 0.00121 0.00011 1.95600 A31 1.95593 -0.00005 -0.00106 0.00183 0.00077 1.95670 A32 1.93141 -0.00001 -0.00073 0.00043 -0.00030 1.93111 A33 1.78566 0.00078 0.00252 0.00190 0.00441 1.79008 A34 1.91571 -0.00035 0.00024 -0.00342 -0.00318 1.91253 A35 1.91325 -0.00014 0.00050 -0.00184 -0.00134 1.91191 A36 1.95653 -0.00008 -0.00111 0.00165 0.00054 1.95707 A37 1.95586 -0.00013 -0.00112 0.00125 0.00013 1.95600 A38 1.93137 -0.00005 -0.00075 0.00031 -0.00044 1.93093 D1 0.00262 -0.00008 -0.00027 -0.00002 -0.00031 0.00231 D2 3.13517 0.00021 -0.00639 -0.01017 -0.01666 3.11851 D3 -3.13634 -0.00032 0.00649 0.00766 0.01420 -3.12215 D4 -0.00380 -0.00004 0.00037 -0.00249 -0.00215 -0.00595 D5 -3.13564 -0.00019 0.00553 0.00893 0.01444 -3.12120 D6 1.18111 0.00002 0.01051 0.01827 0.02871 1.20982 D7 -1.03440 0.00102 0.01415 0.01879 0.03291 -1.00149 D8 0.00372 0.00002 -0.00037 0.00242 0.00204 0.00576 D9 -1.96272 0.00023 0.00461 0.01176 0.01632 -1.94640 D10 2.10496 0.00123 0.00825 0.01228 0.02051 2.12547 D11 1.97025 -0.00021 -0.00547 -0.00706 -0.01250 1.95775 D12 0.00372 0.00002 -0.00037 0.00242 0.00204 0.00576 D13 -2.09237 -0.00147 -0.01005 -0.01063 -0.02064 -2.11301 D14 -1.17900 0.00003 -0.01083 -0.01566 -0.02647 -1.20548 D15 3.13765 0.00026 -0.00574 -0.00618 -0.01194 3.12571 D16 1.04156 -0.00123 -0.01542 -0.01923 -0.03461 1.00695 D17 -0.00324 -0.00003 0.00032 -0.00211 -0.00179 -0.00504 D18 2.00156 -0.00083 -0.00059 -0.02255 -0.02308 1.97848 D19 -2.07490 0.00015 0.00419 -0.00792 -0.00372 -2.07862 D20 -2.01450 0.00075 0.00162 0.01783 0.01938 -1.99512 D21 -0.00970 -0.00005 0.00071 -0.00261 -0.00190 -0.01160 D22 2.19703 0.00094 0.00549 0.01202 0.01745 2.21448 D23 2.05637 -0.00051 -0.00354 -0.00085 -0.00440 2.05197 D24 -2.22202 -0.00131 -0.00445 -0.02128 -0.02568 -2.24770 D25 -0.01528 -0.00032 0.00032 -0.00665 -0.00633 -0.02161 D26 2.66398 0.00114 0.01340 0.06576 0.07922 2.74320 D27 -0.51696 0.00021 -0.02369 0.08502 0.06142 -0.45554 D28 -1.33730 -0.00010 0.00926 0.05061 0.05978 -1.27752 D29 1.76494 -0.00102 -0.02782 0.06988 0.04198 1.80692 D30 0.91335 0.00126 0.01219 0.06181 0.07401 0.98735 D31 -2.26760 0.00034 -0.02489 0.08108 0.05621 -2.21139 D32 -2.85651 -0.00131 -0.00544 -0.13761 -0.14312 -2.99963 D33 0.33743 -0.00056 0.03269 -0.18552 -0.15291 0.18452 D34 -1.09777 -0.00151 -0.00472 -0.13276 -0.13743 -1.23520 D35 2.09617 -0.00076 0.03342 -0.18066 -0.14722 1.94895 D36 1.15030 -0.00034 -0.00225 -0.12513 -0.12732 1.02298 D37 -1.93894 0.00041 0.03589 -0.17304 -0.13711 -2.07605 D38 -3.11636 0.00052 0.01608 -0.00233 0.01383 -3.10253 D39 -0.00983 -0.00032 -0.01680 0.01471 -0.00216 -0.01199 D40 3.11654 -0.00043 -0.01808 0.01780 -0.00033 3.11620 D41 0.02190 0.00028 0.01590 -0.02489 -0.00894 0.01296 D42 3.10258 0.00000 0.00011 -0.00085 -0.00075 3.10183 D43 -1.10345 0.00019 0.00035 0.00073 0.00107 -1.10238 D44 1.02177 -0.00018 -0.00009 -0.00236 -0.00244 1.01933 D45 3.13367 0.00000 -0.00002 0.00039 0.00037 3.13404 D46 -1.06938 0.00017 0.00015 0.00176 0.00191 -1.06747 D47 1.05541 -0.00020 -0.00030 -0.00123 -0.00152 1.05389 Item Value Threshold Converged? Maximum Force 0.011688 0.000450 NO RMS Force 0.001890 0.000300 NO Maximum Displacement 0.270886 0.001800 NO RMS Displacement 0.082947 0.001200 NO Predicted change in Energy=-1.077851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583677 1.421478 -0.706658 2 1 0 -2.501271 1.032366 -0.332991 3 6 0 -0.927921 2.589026 -0.698310 4 1 0 -1.073774 3.570860 -0.313833 5 6 0 0.278988 2.054781 -1.472208 6 1 0 0.385459 2.481469 -2.493458 7 6 0 -0.498943 0.679295 -1.489821 8 1 0 -0.809304 0.393150 -2.518903 9 6 0 1.610779 2.157373 -0.781987 10 6 0 0.106650 -0.533149 -0.840000 11 8 0 2.625005 1.532667 -0.947422 12 8 0 1.047710 -1.201162 -1.178080 13 8 0 1.546598 3.208622 0.112832 14 8 0 -0.647364 -0.852099 0.272657 15 6 0 2.763553 3.503033 0.848428 16 1 0 2.477296 4.377246 1.442230 17 1 0 3.024446 2.646001 1.477514 18 1 0 3.573841 3.728293 0.147651 19 6 0 -0.229167 -2.026728 1.017113 20 1 0 -0.958007 -2.063402 1.833223 21 1 0 -0.287149 -2.909371 0.372512 22 1 0 0.792427 -1.883326 1.384007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064431 0.000000 3 C 1.339125 2.243230 0.000000 4 H 2.243692 2.912398 1.064468 0.000000 5 C 2.111080 3.173796 1.530021 2.338866 0.000000 6 H 2.862469 3.885965 2.226901 2.840229 1.111913 7 C 1.529976 2.339279 2.111299 3.174039 1.580332 8 H 2.222913 2.837174 2.854908 3.876869 2.245209 9 C 3.278989 4.286746 2.576494 3.069843 1.503529 10 C 2.587576 3.083690 3.292171 4.302689 2.669601 11 O 4.217030 5.187150 3.715001 4.270437 2.460041 12 O 3.744954 4.277626 4.301026 5.293374 3.358365 13 O 3.696495 4.617369 2.676770 2.679480 2.334639 14 O 2.646676 2.712008 3.586479 4.482004 3.514631 15 C 5.064541 5.934502 4.105458 4.010053 3.695382 16 H 5.463131 6.255059 4.401721 4.042786 4.326703 17 H 5.244508 6.034509 4.512057 4.567242 4.072830 18 H 5.714126 6.663785 4.720110 4.673123 4.034928 19 C 4.086100 4.042684 4.973542 5.815304 4.807667 20 H 4.357391 4.081413 5.296664 6.030602 5.423603 21 H 4.647779 4.575736 5.638229 6.563782 5.326003 22 H 4.575859 4.722053 5.224708 6.009452 4.891858 6 7 8 9 10 6 H 0.000000 7 C 2.244390 0.000000 8 H 2.406071 1.112300 0.000000 9 C 2.129690 2.671455 3.462103 0.000000 10 C 3.449577 1.503007 2.125022 3.082965 0.000000 11 O 2.882017 3.283519 3.944937 1.202614 3.259026 12 O 3.966178 2.454677 2.790724 3.428366 1.202554 13 O 2.944443 3.626325 4.516989 1.382008 4.120945 14 O 4.453178 2.339557 3.060993 3.907480 1.381402 15 C 4.226952 4.907625 5.811677 2.407891 5.118660 16 H 4.843490 5.579406 6.508866 3.259729 5.911050 17 H 4.770738 5.008721 5.978655 2.709715 4.898101 18 H 4.323865 5.344650 6.119285 2.680603 5.581824 19 C 5.746800 3.698656 4.323862 4.912114 2.406744 20 H 6.417236 4.333099 4.999777 5.590431 3.259032 21 H 6.142259 4.048662 4.420359 5.532350 2.696608 22 H 5.852503 4.061226 4.793808 4.657089 2.690628 11 12 13 14 15 11 O 0.000000 12 O 3.164630 0.000000 13 O 2.257416 4.621855 0.000000 14 O 4.228960 2.258265 4.618276 0.000000 15 C 2.669572 5.401879 1.452156 5.561747 0.000000 16 H 3.718049 6.326799 1.999795 6.203020 1.094894 17 H 2.698033 5.075464 2.088764 5.212540 1.094677 18 H 2.630636 5.695475 2.093080 6.230103 1.094714 19 C 4.967392 2.670364 5.601782 1.452190 6.289919 20 H 5.788063 3.719450 6.084984 1.999780 6.767941 21 H 5.473077 2.665363 6.392175 2.090955 7.117036 22 H 4.523595 2.663608 5.302131 2.090819 5.760646 16 17 18 19 20 16 H 0.000000 17 H 1.815993 0.000000 18 H 1.816449 1.800480 0.000000 19 C 6.965383 5.712474 6.952633 0.000000 20 H 7.310002 6.177777 7.544702 1.094801 0.000000 21 H 7.866464 6.561238 7.682213 1.094500 1.816423 22 H 6.483590 5.050293 6.383973 1.094911 1.816106 21 22 21 H 0.000000 22 H 1.800382 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 0.661852 2.054650 -0.418180 2 1 0 1.437832 2.519293 -0.979405 3 6 0 -0.677018 2.028781 -0.414707 4 1 0 -1.473979 2.461264 -0.972295 5 6 0 -0.775376 1.043809 0.751964 6 1 0 -1.199353 1.484611 1.680558 7 6 0 0.804509 1.081340 0.753632 8 1 0 1.205758 1.552524 1.677859 9 6 0 -1.497234 -0.245750 0.475279 10 6 0 1.584858 -0.179105 0.505913 11 8 0 -1.426142 -1.312781 1.025435 12 8 0 1.729106 -1.147458 1.204212 13 8 0 -2.395147 -0.019307 -0.550598 14 8 0 2.219970 -0.064031 -0.715423 15 6 0 -3.231801 -1.142773 -0.933469 16 1 0 -3.868011 -0.711124 -1.713027 17 1 0 -2.601517 -1.951108 -1.317728 18 1 0 -3.811919 -1.483029 -0.069706 19 6 0 3.055419 -1.183247 -1.113214 20 1 0 3.430593 -0.864626 -2.091127 21 1 0 3.861986 -1.315797 -0.385332 22 1 0 2.445053 -2.089633 -1.182111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4035113 0.6588030 0.5688465 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 426.4974312197 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 0.017575 -0.006172 -0.000015 Ang= 2.13 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) = -0.202807228457 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9949 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 -0.001066098 -0.001832692 -0.000693190 2 1 -0.000201489 -0.000005221 0.000071379 3 6 0.001021345 0.001615587 -0.000133374 4 1 -0.000098415 0.000312298 -0.000064989 5 6 -0.000815874 -0.000304546 0.000232492 6 1 0.000537322 0.000375196 -0.000608857 7 6 -0.000469422 0.000290702 -0.000431327 8 1 0.000081427 -0.000258249 -0.000925756 9 6 -0.002206275 0.000808575 0.001576670 10 6 -0.000156232 0.002823348 0.003848483 11 8 0.001635324 -0.001490707 -0.001171312 12 8 0.000998092 -0.001669675 -0.002608103 13 8 -0.000060076 -0.000108406 -0.000032087 14 8 0.000190197 -0.000156685 -0.000065236 15 6 0.000369182 0.000134183 0.000191881 16 1 0.000041674 -0.000046553 0.000023833 17 1 0.000052753 0.000076832 0.000105283 18 1 0.000067595 0.000068287 0.000107489 19 6 -0.000022484 -0.000446347 0.000297376 20 1 0.000070610 -0.000046723 0.000027302 21 1 -0.000003073 -0.000073916 0.000144879 22 1 0.000033917 -0.000065288 0.000107164 ------------------------------------------------------------------- Cartesian Forces: Max 0.003848483 RMS 0.000954760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002441787 RMS 0.000670116 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 Update second derivatives using D2CorX and points 10 11 DE= -1.15D-03 DEPred=-1.08D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 5.0454D+00 1.1851D+00 Trust test= 1.07D+00 RLast= 3.95D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00238 0.00481 0.01290 0.01295 Eigenvalues --- 0.01295 0.01296 0.01629 0.01769 0.02793 Eigenvalues --- 0.03007 0.03480 0.03851 0.05270 0.05314 Eigenvalues --- 0.07500 0.08059 0.09750 0.10388 0.10433 Eigenvalues --- 0.11015 0.11016 0.12518 0.15023 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16030 Eigenvalues --- 0.16129 0.20366 0.22703 0.24609 0.24977 Eigenvalues --- 0.25000 0.25001 0.25196 0.28363 0.29242 Eigenvalues --- 0.33689 0.37073 0.37095 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37237 0.37282 Eigenvalues --- 0.37393 0.40989 0.40992 0.41044 0.42505 Eigenvalues --- 0.45886 0.50568 0.58063 0.80220 0.84515 RFO step: Lambda=-1.01402177D-03 EMin= 1.49319662D-03 Quartic linear search produced a step of 0.20507. Iteration 1 RMS(Cart)= 0.15488217 RMS(Int)= 0.01332890 Iteration 2 RMS(Cart)= 0.01625923 RMS(Int)= 0.00036988 Iteration 3 RMS(Cart)= 0.00047667 RMS(Int)= 0.00014410 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00014410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01148 0.00020 0.00029 0.00005 0.00034 2.01182 R2 2.53058 0.00189 0.00133 0.00378 0.00511 2.53569 R3 2.89124 -0.00007 -0.00055 -0.00069 -0.00125 2.88999 R4 2.01155 0.00028 0.00031 0.00028 0.00060 2.01215 R5 2.89132 -0.00010 -0.00051 -0.00075 -0.00126 2.89006 R6 2.10121 0.00075 0.00491 0.00004 0.00494 2.10615 R7 2.98639 -0.00036 0.00684 -0.00110 0.00574 2.99213 R8 2.84126 0.00024 0.00031 0.00429 0.00460 2.84585 R9 2.10194 0.00090 0.00468 0.00076 0.00544 2.10738 R10 2.84027 0.00091 0.00000 0.00641 0.00641 2.84668 R11 2.27261 0.00231 -0.00091 0.00292 0.00200 2.27461 R12 2.61162 0.00033 -0.00046 -0.00005 -0.00052 2.61110 R13 2.27250 0.00244 -0.00090 0.00302 0.00212 2.27462 R14 2.61047 0.00045 -0.00065 0.00028 -0.00037 2.61010 R15 2.74418 0.00071 -0.00014 0.00151 0.00137 2.74555 R16 2.74424 0.00083 -0.00011 0.00184 0.00173 2.74597 R17 2.06905 -0.00004 0.00002 -0.00025 -0.00023 2.06882 R18 2.06864 0.00001 -0.00037 -0.00014 -0.00051 2.06813 R19 2.06871 0.00000 -0.00047 -0.00012 -0.00059 2.06812 R20 2.06887 -0.00003 0.00002 -0.00023 -0.00021 2.06867 R21 2.06831 -0.00003 -0.00045 -0.00018 -0.00063 2.06768 R22 2.06908 0.00006 -0.00037 0.00002 -0.00035 2.06873 A1 2.40189 0.00009 -0.00106 -0.00033 -0.00141 2.40048 A2 2.23134 0.00024 0.00004 0.00112 0.00113 2.23247 A3 1.64983 -0.00034 0.00100 -0.00060 0.00039 1.65021 A4 2.40289 0.00023 -0.00103 0.00064 -0.00042 2.40247 A5 1.64956 -0.00044 0.00094 -0.00107 -0.00012 1.64944 A6 2.23045 0.00020 0.00005 0.00065 0.00067 2.23113 A7 1.98899 -0.00026 -0.00346 0.00574 0.00225 1.99124 A8 1.49196 0.00044 -0.00095 0.00104 0.00007 1.49203 A9 2.02939 0.00043 -0.00082 -0.00004 -0.00089 2.02851 A10 1.95077 0.00038 -0.00198 0.01119 0.00916 1.95993 A11 1.88666 0.00023 0.00167 -0.00060 0.00108 1.88773 A12 2.09501 -0.00123 0.00469 -0.01619 -0.01151 2.08351 A13 1.49180 0.00034 -0.00098 0.00061 -0.00037 1.49143 A14 1.98291 -0.00034 -0.00348 0.00226 -0.00124 1.98167 A15 2.04392 0.00066 0.00013 0.00537 0.00548 2.04940 A16 1.95150 0.00031 -0.00194 0.00994 0.00795 1.95945 A17 2.09319 -0.00125 0.00376 -0.01606 -0.01228 2.08091 A18 1.88063 0.00025 0.00164 -0.00113 0.00051 1.88115 A19 2.27631 -0.00164 -0.00092 -0.00757 -0.00880 2.26751 A20 1.88389 0.00122 0.00115 0.00717 0.00801 1.89190 A21 2.12160 0.00042 -0.00039 0.00283 0.00213 2.12373 A22 2.26772 -0.00237 -0.00118 -0.01273 -0.01462 2.25310 A23 1.89079 0.00193 0.00134 0.00882 0.00942 1.90021 A24 2.12389 0.00041 -0.00008 0.00124 0.00040 2.12430 A25 2.03005 0.00059 -0.00010 0.00244 0.00235 2.03240 A26 2.02916 0.00077 -0.00013 0.00308 0.00295 2.03211 A27 1.79005 -0.00002 0.00091 0.00024 0.00115 1.79120 A28 1.90933 0.00015 -0.00029 0.00112 0.00082 1.91015 A29 1.91532 0.00020 -0.00071 0.00113 0.00042 1.91573 A30 1.95600 -0.00015 0.00002 -0.00127 -0.00125 1.95475 A31 1.95670 -0.00010 0.00016 -0.00087 -0.00072 1.95598 A32 1.93111 -0.00006 -0.00006 -0.00018 -0.00024 1.93087 A33 1.79008 0.00004 0.00091 0.00069 0.00160 1.79168 A34 1.91253 0.00022 -0.00065 0.00124 0.00058 1.91312 A35 1.91191 0.00012 -0.00027 0.00091 0.00064 1.91255 A36 1.95707 -0.00012 0.00011 -0.00097 -0.00086 1.95621 A37 1.95600 -0.00014 0.00003 -0.00122 -0.00119 1.95481 A38 1.93093 -0.00008 -0.00009 -0.00045 -0.00054 1.93039 D1 0.00231 -0.00004 -0.00006 0.00028 0.00021 0.00252 D2 3.11851 -0.00039 -0.00342 0.01051 0.00708 3.12559 D3 -3.12215 0.00038 0.00291 -0.01262 -0.00971 -3.13186 D4 -0.00595 0.00003 -0.00044 -0.00239 -0.00284 -0.00878 D5 -3.12120 0.00033 0.00296 -0.00868 -0.00573 -3.12693 D6 1.20982 -0.00012 0.00589 -0.02003 -0.01415 1.19567 D7 -1.00149 -0.00077 0.00675 -0.02554 -0.01881 -1.02030 D8 0.00576 -0.00003 0.00042 0.00231 0.00273 0.00848 D9 -1.94640 -0.00049 0.00335 -0.00904 -0.00570 -1.95210 D10 2.12547 -0.00113 0.00421 -0.01455 -0.01035 2.11511 D11 1.95775 0.00056 -0.00256 0.01560 0.01304 1.97079 D12 0.00576 -0.00003 0.00042 0.00231 0.00273 0.00848 D13 -2.11301 0.00104 -0.00423 0.02014 0.01592 -2.09709 D14 -1.20548 0.00026 -0.00543 0.02432 0.01888 -1.18659 D15 3.12571 -0.00033 -0.00245 0.01103 0.00857 3.13428 D16 1.00695 0.00075 -0.00710 0.02886 0.02176 1.02871 D17 -0.00504 0.00002 -0.00037 -0.00203 -0.00240 -0.00744 D18 1.97848 -0.00019 -0.00473 0.00153 -0.00318 1.97530 D19 -2.07862 -0.00068 -0.00076 -0.00509 -0.00587 -2.08449 D20 -1.99512 0.00010 0.00397 -0.00968 -0.00574 -2.00086 D21 -0.01160 -0.00011 -0.00039 -0.00611 -0.00651 -0.01811 D22 2.21448 -0.00060 0.00358 -0.01273 -0.00920 2.20528 D23 2.05197 0.00053 -0.00090 -0.00495 -0.00583 2.04613 D24 -2.24770 0.00032 -0.00527 -0.00138 -0.00661 -2.25430 D25 -0.02161 -0.00017 -0.00130 -0.00800 -0.00929 -0.03091 D26 2.74320 0.00012 0.01625 0.02014 0.03645 2.77965 D27 -0.45554 0.00005 0.01260 0.07025 0.08282 -0.37271 D28 -1.27752 0.00032 0.01226 0.02756 0.03983 -1.23770 D29 1.80692 0.00026 0.00861 0.07767 0.08620 1.89312 D30 0.98735 0.00000 0.01518 0.02870 0.04393 1.03128 D31 -2.21139 -0.00006 0.01153 0.07881 0.09031 -2.12108 D32 -2.99963 -0.00083 -0.02935 -0.22928 -0.25851 3.02504 D33 0.18452 -0.00008 -0.03136 -0.15600 -0.18746 -0.00295 D34 -1.23520 -0.00073 -0.02818 -0.23498 -0.26308 -1.49828 D35 1.94895 0.00003 -0.03019 -0.16170 -0.19203 1.75692 D36 1.02298 -0.00114 -0.02611 -0.23589 -0.26187 0.76111 D37 -2.07605 -0.00038 -0.02812 -0.16262 -0.19082 -2.26688 D38 -3.10253 0.00004 0.00284 -0.02613 -0.02343 -3.12597 D39 -0.01199 -0.00010 -0.00044 0.01821 0.01791 0.00592 D40 3.11620 -0.00034 -0.00007 -0.02709 -0.02744 3.08876 D41 0.01296 0.00043 -0.00183 0.03937 0.03782 0.05078 D42 3.10183 0.00003 -0.00015 0.00023 0.00008 3.10191 D43 -1.10238 -0.00008 0.00022 -0.00060 -0.00038 -1.10276 D44 1.01933 0.00006 -0.00050 0.00060 0.00010 1.01943 D45 3.13404 -0.00005 0.00008 -0.00185 -0.00177 3.13227 D46 -1.06747 -0.00007 0.00039 -0.00203 -0.00164 -1.06911 D47 1.05389 0.00004 -0.00031 -0.00123 -0.00154 1.05235 Item Value Threshold Converged? Maximum Force 0.002442 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.564152 0.001800 NO RMS Displacement 0.157799 0.001200 NO Predicted change in Energy=-7.072464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.611505 1.436547 -0.779651 2 1 0 -2.536801 1.054906 -0.416927 3 6 0 -0.949619 2.603720 -0.768534 4 1 0 -1.097450 3.588666 -0.391979 5 6 0 0.261344 2.062387 -1.529753 6 1 0 0.388629 2.495101 -2.548935 7 6 0 -0.525579 0.688632 -1.554372 8 1 0 -0.834667 0.397097 -2.585438 9 6 0 1.585587 2.142508 -0.817097 10 6 0 0.086279 -0.521388 -0.898082 11 8 0 2.601479 1.524288 -1.003105 12 8 0 0.865407 -1.318636 -1.352170 13 8 0 1.495225 3.111887 0.163377 14 8 0 -0.499623 -0.702667 0.339489 15 6 0 2.692830 3.349304 0.950932 16 1 0 2.386958 4.167434 1.610956 17 1 0 2.946118 2.443722 1.510837 18 1 0 3.517523 3.638746 0.292283 19 6 0 -0.075907 -1.872158 1.090667 20 1 0 -0.659470 -1.789087 2.013110 21 1 0 -0.321432 -2.778368 0.528789 22 1 0 1.000850 -1.816219 1.280100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064608 0.000000 3 C 1.341831 2.245351 0.000000 4 H 2.246366 2.914154 1.064785 0.000000 5 C 2.112319 3.175376 1.529355 2.338884 0.000000 6 H 2.872532 3.895864 2.229918 2.838446 1.114529 7 C 1.529315 2.339434 2.113034 3.176223 1.583368 8 H 2.223690 2.834151 2.860689 3.881550 2.255859 9 C 3.274321 4.282183 2.577274 3.077464 1.505960 10 C 2.594225 3.097864 3.294870 4.306959 2.665623 11 O 4.219818 5.192865 3.718937 4.279861 2.458280 12 O 3.748854 4.252458 4.361173 5.371815 3.439149 13 O 3.653469 4.563459 2.665324 2.694012 2.343204 14 O 2.658005 2.794875 3.516022 4.394085 3.423253 15 C 5.018052 5.872336 4.096326 4.028265 3.704332 16 H 5.400041 6.167944 4.386332 4.060519 4.337454 17 H 5.199294 5.975574 4.516403 4.613247 4.074140 18 H 5.683806 6.620729 4.706588 4.665694 4.050609 19 C 4.099228 4.110540 4.924782 5.749990 4.739301 20 H 4.371567 4.185421 5.207541 5.907326 5.313532 21 H 4.598022 4.527276 5.571763 6.479903 5.292460 22 H 4.652682 4.861916 5.247579 6.034193 4.846207 6 7 8 9 10 6 H 0.000000 7 C 2.255717 0.000000 8 H 2.428869 1.115180 0.000000 9 C 2.134547 2.667273 3.468590 0.000000 10 C 3.451947 1.506398 2.130476 3.057911 0.000000 11 O 2.868583 3.283399 3.947333 1.203674 3.243772 12 O 4.025438 2.450480 2.712000 3.575539 1.203678 13 O 2.993596 3.592558 4.511592 1.381735 4.038875 14 O 4.399739 2.350127 3.142759 3.712252 1.381204 15 C 4.276455 4.869689 5.802126 2.410036 5.019483 16 H 4.908636 5.532109 6.496462 3.261589 5.794259 17 H 4.798451 4.952627 5.938221 2.713126 4.772153 18 H 4.378404 5.334790 6.142567 2.683623 5.522420 19 C 5.703985 3.708919 4.386227 4.745278 2.409565 20 H 6.345473 4.345566 5.094776 5.339269 3.261632 21 H 6.147035 4.049855 4.477209 5.446389 2.701138 22 H 5.798603 4.079031 4.817704 4.517928 2.693975 11 12 13 14 15 11 O 0.000000 12 O 3.349331 0.000000 13 O 2.259413 4.724732 0.000000 14 O 4.047064 2.259300 4.308278 0.000000 15 C 2.675311 5.516650 1.452882 5.194621 0.000000 16 H 3.723648 6.418115 2.001212 5.802315 1.094772 17 H 2.698896 5.165415 2.089781 4.810920 1.094408 18 H 2.643501 5.857780 2.093773 5.915028 1.094402 19 C 4.805010 2.675801 5.307450 1.453104 5.911775 20 H 5.541643 3.724471 5.664254 2.001716 6.226492 21 H 5.422450 2.660340 6.174858 2.091918 6.841955 22 H 4.351325 2.682309 5.077175 2.091928 5.445528 16 17 18 19 20 16 H 0.000000 17 H 1.814901 0.000000 18 H 1.815651 1.799850 0.000000 19 C 6.543169 5.285451 6.627233 0.000000 20 H 6.702432 5.582940 7.061862 1.094691 0.000000 21 H 7.533301 6.237910 7.481502 1.094170 1.815532 22 H 6.151005 4.688753 6.088191 1.094723 1.815132 21 22 21 H 0.000000 22 H 1.799619 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 0.635244 2.043699 -0.610615 2 1 0 1.391727 2.461430 -1.232406 3 6 0 -0.705540 2.010526 -0.569264 4 1 0 -1.520088 2.387082 -1.142399 5 6 0 -0.765522 1.142422 0.688402 6 1 0 -1.181943 1.663416 1.581337 7 6 0 0.816507 1.192695 0.647058 8 1 0 1.244044 1.756839 1.508789 9 6 0 -1.466394 -0.183216 0.549190 10 6 0 1.589918 -0.092660 0.509462 11 8 0 -1.382786 -1.175838 1.224869 12 8 0 1.948447 -0.858208 1.366337 13 8 0 -2.309094 -0.118306 -0.543895 14 8 0 1.989684 -0.235056 -0.804934 15 6 0 -3.092836 -1.308149 -0.828302 16 1 0 -3.693725 -0.998736 -1.689535 17 1 0 -2.421251 -2.136766 -1.073444 18 1 0 -3.713562 -1.558143 0.037677 19 6 0 2.811643 -1.394107 -1.109066 20 1 0 2.984003 -1.290207 -2.185098 21 1 0 3.742802 -1.344430 -0.536631 22 1 0 2.259871 -2.308488 -0.868496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3281500 0.6875858 0.5968782 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 427.5789713754 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998249 0.057418 -0.013879 -0.002977 Ang= 6.78 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) = -0.203473481073 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9949 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 0.000441110 0.000658952 -0.000954719 2 1 0.000193277 0.000191412 0.000227529 3 6 -0.000697915 -0.000997995 -0.000561176 4 1 -0.000044083 -0.000136409 0.000128936 5 6 0.000134455 0.000739045 -0.000956855 6 1 0.000012233 -0.000770570 0.000764142 7 6 0.002198550 0.001282834 0.000584976 8 1 0.001075497 0.000350911 0.000573463 9 6 -0.004078337 -0.001683475 0.004502503 10 6 -0.005704422 -0.000815465 0.000996737 11 8 0.001376691 -0.000396356 -0.001993588 12 8 0.002268419 0.000524756 -0.001196055 13 8 0.000377679 -0.000093862 -0.001661006 14 8 0.001878122 0.001042089 -0.000097854 15 6 0.000321732 -0.000032160 -0.000264639 16 1 -0.000180348 -0.000003180 -0.000038135 17 1 -0.000061715 -0.000128112 0.000086287 18 1 0.000110192 0.000088256 -0.000006203 19 6 0.000412230 0.000043726 -0.000004811 20 1 -0.000067941 0.000189790 -0.000075135 21 1 -0.000078092 -0.000070776 -0.000124110 22 1 0.000112667 0.000016589 0.000069713 ------------------------------------------------------------------- Cartesian Forces: Max 0.005704422 RMS 0.001287809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003188499 RMS 0.000839884 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 11 12 DE= -6.66D-04 DEPred=-7.07D-04 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 5.89D-01 DXNew= 5.0454D+00 1.7675D+00 Trust test= 9.42D-01 RLast= 5.89D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00036 0.00241 0.01284 0.01288 0.01295 Eigenvalues --- 0.01295 0.01601 0.01680 0.02312 0.02792 Eigenvalues --- 0.03014 0.03861 0.04015 0.05369 0.05385 Eigenvalues --- 0.07476 0.08039 0.09728 0.10380 0.10422 Eigenvalues --- 0.11005 0.11008 0.11757 0.14699 0.15995 Eigenvalues --- 0.16000 0.16000 0.16001 0.16012 0.16053 Eigenvalues --- 0.16139 0.20322 0.21224 0.24628 0.24966 Eigenvalues --- 0.24997 0.25004 0.25155 0.28202 0.28708 Eigenvalues --- 0.33535 0.37080 0.37215 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37252 0.37269 Eigenvalues --- 0.37858 0.40934 0.40991 0.40994 0.43519 Eigenvalues --- 0.45893 0.50795 0.60779 0.80226 0.83127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.92178584D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26216 -0.26216 Iteration 1 RMS(Cart)= 0.35629460 RMS(Int)= 0.32382100 Iteration 2 RMS(Cart)= 0.13092304 RMS(Int)= 0.27309537 Iteration 3 RMS(Cart)= 0.11807170 RMS(Int)= 0.22559559 Iteration 4 RMS(Cart)= 0.11768185 RMS(Int)= 0.17826665 Iteration 5 RMS(Cart)= 0.11581968 RMS(Int)= 0.13102556 Iteration 6 RMS(Cart)= 0.11433868 RMS(Int)= 0.08387890 Iteration 7 RMS(Cart)= 0.11346232 RMS(Int)= 0.03717375 Iteration 8 RMS(Cart)= 0.09072573 RMS(Int)= 0.00561316 Iteration 9 RMS(Cart)= 0.00804801 RMS(Int)= 0.00189614 Iteration 10 RMS(Cart)= 0.00004733 RMS(Int)= 0.00189604 Iteration 11 RMS(Cart)= 0.00000004 RMS(Int)= 0.00189604 Iteration 1 RMS(Cart)= 0.33232791 RMS(Int)= 0.28763555 Iteration 2 RMS(Cart)= 0.12686240 RMS(Int)= 0.23758348 Iteration 3 RMS(Cart)= 0.12001670 RMS(Int)= 0.19018618 Iteration 4 RMS(Cart)= 0.11770392 RMS(Int)= 0.14289156 Iteration 5 RMS(Cart)= 0.11594082 RMS(Int)= 0.09570876 Iteration 6 RMS(Cart)= 0.11445176 RMS(Int)= 0.04879530 Iteration 7 RMS(Cart)= 0.11297661 RMS(Int)= 0.00876416 Iteration 8 RMS(Cart)= 0.01368127 RMS(Int)= 0.00152626 Iteration 9 RMS(Cart)= 0.00016149 RMS(Int)= 0.00152500 Iteration 10 RMS(Cart)= 0.00000007 RMS(Int)= 0.00152500 ITry= 2 IFail=0 DXMaxC= 4.52D+00 DCOld= 4.90D+00 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.30622274 RMS(Int)= 0.25151233 Iteration 2 RMS(Cart)= 0.12476467 RMS(Int)= 0.20218954 Iteration 3 RMS(Cart)= 0.11969042 RMS(Int)= 0.15482268 Iteration 4 RMS(Cart)= 0.11776922 RMS(Int)= 0.10758191 Iteration 5 RMS(Cart)= 0.11606416 RMS(Int)= 0.06054428 Iteration 6 RMS(Cart)= 0.11456737 RMS(Int)= 0.01535367 Iteration 7 RMS(Cart)= 0.03566158 RMS(Int)= 0.00141218 Iteration 8 RMS(Cart)= 0.00134616 RMS(Int)= 0.00119457 Iteration 9 RMS(Cart)= 0.00000154 RMS(Int)= 0.00119457 Iteration 10 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119457 ITry= 3 IFail=0 DXMaxC= 4.08D+00 DCOld= 4.52D+00 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.28037533 RMS(Int)= 0.21548301 Iteration 2 RMS(Cart)= 0.12347342 RMS(Int)= 0.16682640 Iteration 3 RMS(Cart)= 0.11942422 RMS(Int)= 0.11949988 Iteration 4 RMS(Cart)= 0.11782655 RMS(Int)= 0.07236254 Iteration 5 RMS(Cart)= 0.11618214 RMS(Int)= 0.02599667 Iteration 6 RMS(Cart)= 0.06393509 RMS(Int)= 0.00265514 Iteration 7 RMS(Cart)= 0.00397759 RMS(Int)= 0.00090480 Iteration 8 RMS(Cart)= 0.00001148 RMS(Int)= 0.00090479 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090479 ITry= 4 IFail=0 DXMaxC= 3.62D+00 DCOld= 4.08D+00 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.25486397 RMS(Int)= 0.17957591 Iteration 2 RMS(Cart)= 0.12304910 RMS(Int)= 0.13150486 Iteration 3 RMS(Cart)= 0.11924138 RMS(Int)= 0.08424801 Iteration 4 RMS(Cart)= 0.11787740 RMS(Int)= 0.03744665 Iteration 5 RMS(Cart)= 0.09402161 RMS(Int)= 0.00520052 Iteration 6 RMS(Cart)= 0.00774914 RMS(Int)= 0.00065594 Iteration 7 RMS(Cart)= 0.00004225 RMS(Int)= 0.00065573 Iteration 8 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065573 ITry= 5 IFail=0 DXMaxC= 3.12D+00 DCOld= 3.62D+00 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.22980060 RMS(Int)= 0.14384725 Iteration 2 RMS(Cart)= 0.12343326 RMS(Int)= 0.09625129 Iteration 3 RMS(Cart)= 0.11912287 RMS(Int)= 0.04918077 Iteration 4 RMS(Cart)= 0.11778794 RMS(Int)= 0.00814493 Iteration 5 RMS(Cart)= 0.01225449 RMS(Int)= 0.00045149 Iteration 6 RMS(Cart)= 0.00015249 RMS(Int)= 0.00044747 Iteration 7 RMS(Cart)= 0.00000002 RMS(Int)= 0.00044747 ITry= 6 IFail=0 DXMaxC= 2.61D+00 DCOld= 3.12D+00 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01182 -0.00016 0.00009 0.00042 0.00030 2.01211 R2 2.53569 -0.00113 0.00134 0.02419 0.01346 2.54915 R3 2.88999 -0.00031 -0.00033 -0.00810 -0.00451 2.88547 R4 2.01215 -0.00007 0.00016 0.00215 0.00123 2.01338 R5 2.89006 -0.00030 -0.00033 -0.00784 -0.00411 2.88595 R6 2.10615 -0.00100 0.00130 0.01845 0.01052 2.11668 R7 2.99213 -0.00319 0.00150 0.01208 0.00753 2.99966 R8 2.84585 -0.00170 0.00120 0.02238 0.01239 2.85825 R9 2.10738 -0.00092 0.00143 0.02199 0.01242 2.11981 R10 2.84668 -0.00141 0.00168 0.03332 0.01834 2.86502 R11 2.27461 0.00167 0.00053 0.01387 0.00746 2.28208 R12 2.61110 -0.00149 -0.00014 -0.00838 -0.00433 2.60677 R13 2.27462 0.00157 0.00056 0.01430 0.00771 2.28233 R14 2.61010 -0.00133 -0.00010 -0.00691 -0.00355 2.60655 R15 2.74555 0.00002 0.00036 0.00753 0.00412 2.74967 R16 2.74597 -0.00010 0.00045 0.00906 0.00498 2.75095 R17 2.06882 0.00003 -0.00006 -0.00105 -0.00059 2.06823 R18 2.06813 0.00014 -0.00013 -0.00202 -0.00114 2.06699 R19 2.06812 0.00011 -0.00015 -0.00248 -0.00140 2.06672 R20 2.06867 -0.00001 -0.00005 -0.00107 -0.00059 2.06808 R21 2.06768 0.00014 -0.00016 -0.00258 -0.00146 2.06623 R22 2.06873 0.00012 -0.00009 -0.00119 -0.00069 2.06804 A1 2.40048 -0.00011 -0.00037 -0.00651 -0.00380 2.39668 A2 2.23247 0.00033 0.00030 0.00722 0.00372 2.23618 A3 1.65021 -0.00022 0.00010 -0.00030 -0.00024 1.64997 A4 2.40247 0.00010 -0.00011 0.00011 -0.00026 2.40221 A5 1.64944 -0.00048 -0.00003 -0.00362 -0.00171 1.64774 A6 2.23113 0.00037 0.00018 0.00424 0.00209 2.23322 A7 1.99124 -0.00022 0.00059 0.02273 0.01168 2.00292 A8 1.49203 0.00045 0.00002 0.00314 0.00135 1.49338 A9 2.02851 0.00064 -0.00023 0.00130 0.00001 2.02851 A10 1.95993 0.00016 0.00240 0.06023 0.03242 1.99235 A11 1.88773 0.00060 0.00028 0.00704 0.00410 1.89184 A12 2.08351 -0.00174 -0.00302 -0.09263 -0.04934 2.03417 A13 1.49143 0.00024 -0.00010 0.00050 0.00037 1.49180 A14 1.98167 -0.00021 -0.00032 0.00060 -0.00021 1.98146 A15 2.04940 0.00082 0.00144 0.03968 0.02109 2.07050 A16 1.95945 0.00014 0.00208 0.05331 0.02855 1.98800 A17 2.08091 -0.00123 -0.00322 -0.08969 -0.04778 2.03313 A18 1.88115 0.00020 0.00013 -0.00158 -0.00064 1.88051 A19 2.26751 -0.00179 -0.00231 -0.06019 -0.03444 2.23307 A20 1.89190 0.00112 0.00210 0.04546 0.02267 1.91458 A21 2.12373 0.00066 0.00056 0.01229 0.00444 2.12816 A22 2.25310 -0.00233 -0.00383 -0.08013 -0.04439 2.20872 A23 1.90021 0.00181 0.00247 0.07268 0.03835 1.93856 A24 2.12430 0.00074 0.00011 0.01969 0.00951 2.13381 A25 2.03240 -0.00027 0.00062 0.01241 0.00682 2.03922 A26 2.03211 -0.00038 0.00077 0.01501 0.00828 2.04039 A27 1.79120 -0.00033 0.00030 0.00285 0.00173 1.79292 A28 1.91015 -0.00009 0.00022 0.00370 0.00206 1.91221 A29 1.91573 0.00021 0.00011 0.00449 0.00235 1.91808 A30 1.95475 0.00005 -0.00033 -0.00665 -0.00366 1.95110 A31 1.95598 0.00005 -0.00019 -0.00358 -0.00198 1.95401 A32 1.93087 0.00008 -0.00006 -0.00015 -0.00014 1.93073 A33 1.79168 -0.00035 0.00042 0.00515 0.00299 1.79467 A34 1.91312 -0.00007 0.00015 0.00310 0.00170 1.91481 A35 1.91255 0.00011 0.00017 0.00432 0.00232 1.91487 A36 1.95621 0.00013 -0.00023 -0.00386 -0.00216 1.95405 A37 1.95481 0.00007 -0.00031 -0.00593 -0.00328 1.95153 A38 1.93039 0.00009 -0.00014 -0.00185 -0.00107 1.92932 D1 0.00252 0.00004 0.00005 0.00285 0.00139 0.00391 D2 3.12559 -0.00047 0.00186 0.04903 0.02622 -3.13137 D3 -3.13186 0.00057 -0.00255 -0.06398 -0.03447 3.11686 D4 -0.00878 0.00006 -0.00074 -0.01780 -0.00964 -0.01842 D5 -3.12693 0.00040 -0.00150 -0.03997 -0.02162 3.13464 D6 1.19567 0.00016 -0.00371 -0.09860 -0.05303 1.14264 D7 -1.02030 -0.00070 -0.00493 -0.13401 -0.07206 -1.09236 D8 0.00848 -0.00005 0.00071 0.01714 0.00924 0.01772 D9 -1.95210 -0.00030 -0.00149 -0.04150 -0.02217 -1.97428 D10 2.11511 -0.00116 -0.00271 -0.07691 -0.04121 2.07391 D11 1.97079 0.00031 0.00342 0.08705 0.04696 2.01775 D12 0.00848 -0.00005 0.00071 0.01713 0.00923 0.01772 D13 -2.09709 0.00156 0.00417 0.12013 0.06427 -2.03281 D14 -1.18659 -0.00013 0.00495 0.12638 0.06814 -1.11845 D15 3.13428 -0.00049 0.00225 0.05647 0.03042 -3.11848 D16 1.02871 0.00112 0.00570 0.15946 0.08546 1.11417 D17 -0.00744 0.00005 -0.00063 -0.01512 -0.00821 -0.01565 D18 1.97530 -0.00006 -0.00083 -0.00935 -0.00542 1.96989 D19 -2.08449 -0.00078 -0.00154 -0.04205 -0.02279 -2.10727 D20 -2.00086 0.00009 -0.00150 -0.04699 -0.02518 -2.02604 D21 -0.01811 -0.00002 -0.00171 -0.04122 -0.02239 -0.04051 D22 2.20528 -0.00074 -0.00241 -0.07391 -0.03976 2.16552 D23 2.04613 0.00071 -0.00153 -0.03082 -0.01669 2.02944 D24 -2.25430 0.00060 -0.00173 -0.02505 -0.01390 -2.26820 D25 -0.03091 -0.00012 -0.00244 -0.05774 -0.03127 -0.06217 D26 2.77965 0.00038 0.00956 0.40277 0.21062 2.99027 D27 -0.37271 -0.00114 0.02171 0.13859 0.09159 -0.28112 D28 -1.23770 0.00115 0.01044 0.44200 0.23083 -1.00686 D29 1.89312 -0.00037 0.02260 0.17783 0.11180 2.00493 D30 1.03128 0.00042 0.01152 0.45355 0.23787 1.26915 D31 -2.12108 -0.00110 0.02367 0.18938 0.11884 -2.00224 D32 3.02504 0.00092 -0.06777 -1.39546 -0.76550 2.25954 D33 -0.00295 -0.00144 -0.04914 -1.52312 -0.81034 -0.81328 D34 -1.49828 0.00100 -0.06897 -1.42524 -0.78211 -2.28039 D35 1.75692 -0.00136 -0.05034 -1.55291 -0.82695 0.92997 D36 0.76111 0.00033 -0.06865 -1.42847 -0.78292 -0.02181 D37 -2.26688 -0.00203 -0.05003 -1.55613 -0.82775 -3.09463 D38 -3.12597 0.00078 -0.00614 0.11394 0.05202 -3.07395 D39 0.00592 -0.00061 0.00470 -0.12471 -0.05885 -0.05293 D40 3.08876 0.00128 -0.00719 0.11387 0.05036 3.13912 D41 0.05078 -0.00063 0.00991 0.00556 0.01207 0.06285 D42 3.10191 0.00006 0.00002 0.00334 0.00169 3.10361 D43 -1.10276 -0.00009 -0.00010 -0.00115 -0.00068 -1.10344 D44 1.01943 0.00009 0.00003 0.00388 0.00197 1.02140 D45 3.13227 0.00001 -0.00046 -0.00948 -0.00520 3.12707 D46 -1.06911 -0.00006 -0.00043 -0.00977 -0.00532 -1.07443 D47 1.05235 0.00007 -0.00040 -0.00734 -0.00407 1.04827 Item Value Threshold Converged? Maximum Force 0.003188 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 2.611952 0.001800 NO RMS Displacement 0.556257 0.001200 NO Predicted change in Energy=-2.362805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.765824 1.547050 -1.071465 2 1 0 -2.759144 1.252012 -0.826528 3 6 0 -1.015844 2.665589 -0.993565 4 1 0 -1.132420 3.669713 -0.656967 5 6 0 0.221976 2.020337 -1.613020 6 1 0 0.532900 2.452595 -2.598463 7 6 0 -0.669778 0.712359 -1.729858 8 1 0 -0.905834 0.415990 -2.785686 9 6 0 1.443179 1.928894 -0.725317 10 6 0 -0.161476 -0.519462 -1.006799 11 8 0 2.475313 1.340087 -0.940620 12 8 0 -0.050373 -1.629912 -1.468574 13 8 0 1.296903 2.773915 0.355152 14 8 0 0.094405 -0.245114 0.320528 15 6 0 2.425207 2.873830 1.268475 16 1 0 2.081856 3.616338 1.995548 17 1 0 2.605518 1.901351 1.735569 18 1 0 3.313422 3.211805 0.727230 19 6 0 0.587227 -1.344698 1.137366 20 1 0 0.722715 -0.877412 2.117648 21 1 0 -0.156731 -2.145485 1.165454 22 1 0 1.532979 -1.713361 0.728386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064765 0.000000 3 C 1.348951 2.250599 0.000000 4 H 2.253599 2.918948 1.065436 0.000000 5 C 2.113914 3.177415 1.527178 2.338561 0.000000 6 H 2.904457 3.926666 2.240463 2.832680 1.120098 7 C 1.526927 2.339375 2.115891 3.179791 1.587351 8 H 2.226529 2.823471 2.878280 3.894804 2.284956 9 C 3.250126 4.257690 2.580982 3.109474 1.512519 10 C 2.616980 3.149364 3.297677 4.314430 2.639151 11 O 4.248200 5.236441 3.734694 4.303877 2.447936 12 O 3.632293 4.006888 4.428216 5.469511 3.663243 13 O 3.594542 4.490442 2.679472 2.780009 2.365809 14 O 2.934271 3.420506 3.381078 4.217400 2.981132 15 C 4.980001 5.822098 4.123229 4.122799 3.726351 16 H 5.337898 6.081893 4.408453 4.167763 4.362125 17 H 5.207072 5.980433 4.598532 4.777396 4.111993 18 H 5.639633 6.567420 4.690632 4.678803 4.056280 19 C 4.333357 4.668830 4.815922 5.596529 4.361364 20 H 4.716067 5.032490 5.025445 5.640600 4.750324 21 H 4.607364 4.720544 5.342834 6.171687 5.021694 22 H 4.975122 5.443667 5.351338 6.164498 4.597979 6 7 8 9 10 6 H 0.000000 7 C 2.286773 0.000000 8 H 2.500553 1.121753 0.000000 9 C 2.147450 2.636977 3.471578 0.000000 10 C 3.442190 1.516103 2.143264 2.940849 0.000000 11 O 2.785513 3.302808 3.961108 1.207622 3.227222 12 O 4.275946 2.436835 2.579208 3.930423 1.207758 13 O 3.067701 3.530597 4.502968 1.379446 3.850729 14 O 3.998802 2.388475 3.329579 2.763927 1.379325 15 C 4.325676 4.820881 5.794224 2.415055 4.835517 16 H 4.985830 5.466555 6.482955 3.264733 5.581349 17 H 4.835644 4.914311 5.914189 2.721719 4.586629 18 H 4.400902 5.305695 6.161110 2.693244 5.385548 19 C 5.327176 3.746000 4.551877 3.862467 2.416405 20 H 5.776390 4.389728 5.326138 4.059172 3.266817 21 H 5.982057 4.100405 4.768000 4.768155 2.713422 22 H 5.424322 4.096244 4.778142 3.922670 2.703227 11 12 13 14 15 11 O 0.000000 12 O 3.934300 0.000000 13 O 2.263524 4.953264 0.000000 14 O 3.126033 2.267049 3.249883 0.000000 15 C 2.689792 5.822682 1.455064 4.007375 0.000000 16 H 3.735935 6.638499 2.004177 4.654725 1.094460 17 H 2.737510 5.458031 2.092700 3.593792 1.093803 18 H 2.643384 6.291176 2.096793 4.741072 1.093663 19 C 3.884710 2.697925 4.251879 1.455741 4.603405 20 H 4.164362 3.744984 4.094909 2.006045 4.206114 21 H 4.848961 2.686118 5.193279 2.094846 5.645400 22 H 3.605152 2.709354 4.508956 2.095612 4.704262 16 17 18 19 20 16 H 0.000000 17 H 1.811903 0.000000 18 H 1.813569 1.798657 0.000000 19 C 5.251882 3.868873 5.325605 0.000000 20 H 4.696377 3.378233 5.036539 1.094379 0.000000 21 H 6.236900 4.932741 6.398012 1.093399 1.813314 22 H 5.505692 3.902678 5.237102 1.094360 1.812564 21 22 21 H 0.000000 22 H 1.798021 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 0.799247 2.044444 -0.947801 2 1 0 1.481468 2.362601 -1.700846 3 6 0 -0.525275 2.133109 -0.708115 4 1 0 -1.384561 2.550061 -1.180271 5 6 0 -0.456079 1.374510 0.615521 6 1 0 -0.735704 1.977613 1.517017 7 6 0 1.106271 1.294738 0.346488 8 1 0 1.723259 1.887603 1.071861 9 6 0 -1.200443 0.059031 0.671674 10 6 0 1.706894 -0.094401 0.256403 11 8 0 -1.172426 -0.773297 1.546200 12 8 0 2.687447 -0.493141 0.837953 13 8 0 -2.090132 -0.017004 -0.379774 14 8 0 1.033487 -0.866931 -0.666776 15 6 0 -2.953828 -1.187083 -0.426201 16 1 0 -3.575422 -0.993185 -1.305899 17 1 0 -2.344774 -2.087182 -0.549812 18 1 0 -3.548647 -1.247240 0.489588 19 6 0 1.509190 -2.229416 -0.857884 20 1 0 0.817908 -2.625094 -1.608373 21 1 0 2.540541 -2.212467 -1.220583 22 1 0 1.443052 -2.779317 0.085969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2359285 0.8455677 0.6469701 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 434.2738399081 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989081 0.100326 -0.083098 0.068901 Ang= 16.95 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) = -0.203761141087 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9949 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 0.004742593 0.005115911 -0.000279272 2 1 0.000843971 0.000430322 0.000655212 3 6 -0.005206853 -0.007195983 -0.002353028 4 1 -0.000141666 -0.001092520 0.000820779 5 6 0.000250773 -0.001243442 0.001092583 6 1 -0.001762462 -0.003171367 0.004204775 7 6 0.007585003 -0.001017314 0.000113823 8 1 0.002238982 0.002323918 0.004139570 9 6 0.002144951 0.007723347 -0.003122450 10 6 -0.008279038 -0.000213449 0.002008748 11 8 -0.001539980 -0.001941993 0.000927745 12 8 0.001437398 0.003202186 0.000976152 13 8 -0.000194956 -0.001412336 -0.001599636 14 8 -0.000276728 -0.001261194 -0.002927127 15 6 -0.000378947 -0.001090712 -0.000834728 16 1 -0.000679303 0.000142541 -0.000285514 17 1 -0.000323567 -0.000398944 -0.000180935 18 1 0.000066003 0.000060261 -0.000628900 19 6 0.000111557 -0.000186399 -0.001410429 20 1 -0.000405906 0.000855515 -0.000348301 21 1 -0.000690717 0.000037618 -0.000343709 22 1 0.000458894 0.000334035 -0.000625358 ------------------------------------------------------------------- Cartesian Forces: Max 0.008279038 RMS 0.002598218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008654446 RMS 0.001949186 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.88D-04 DEPred=-2.36D-03 R= 1.22D-01 Trust test= 1.22D-01 RLast= 2.02D+00 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.00255 0.01285 0.01288 0.01295 Eigenvalues --- 0.01295 0.01634 0.01828 0.02504 0.02793 Eigenvalues --- 0.03168 0.03921 0.04037 0.05455 0.05783 Eigenvalues --- 0.07415 0.07811 0.09580 0.10355 0.10397 Eigenvalues --- 0.10985 0.10994 0.12870 0.14753 0.15991 Eigenvalues --- 0.16000 0.16000 0.16008 0.16014 0.16088 Eigenvalues --- 0.16165 0.20229 0.21239 0.24703 0.24891 Eigenvalues --- 0.25003 0.25029 0.25253 0.28261 0.28915 Eigenvalues --- 0.33703 0.37082 0.37210 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37249 0.37268 Eigenvalues --- 0.37792 0.40947 0.40991 0.41007 0.43683 Eigenvalues --- 0.45878 0.50852 0.62174 0.80280 0.83300 RFO step: Lambda=-9.13999790D-04 EMin= 1.06076926D-03 Quartic linear search produced a step of -0.40625. Iteration 1 RMS(Cart)= 0.17276941 RMS(Int)= 0.01151533 Iteration 2 RMS(Cart)= 0.01878340 RMS(Int)= 0.00018385 Iteration 3 RMS(Cart)= 0.00024470 RMS(Int)= 0.00013519 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01211 -0.00076 -0.00012 -0.00067 -0.00080 2.01132 R2 2.54915 -0.00865 -0.00547 -0.00466 -0.01030 2.53885 R3 2.88547 -0.00163 0.00183 -0.00544 -0.00365 2.88183 R4 2.01338 -0.00075 -0.00050 -0.00050 -0.00100 2.01238 R5 2.88595 -0.00035 0.00167 -0.00385 -0.00216 2.88378 R6 2.11668 -0.00541 -0.00427 -0.00096 -0.00524 2.11144 R7 2.99966 -0.00376 -0.00306 -0.00658 -0.00946 2.99020 R8 2.85825 -0.00428 -0.00504 -0.00755 -0.01258 2.84566 R9 2.11981 -0.00498 -0.00505 -0.00011 -0.00516 2.11465 R10 2.86502 -0.00609 -0.00745 -0.00945 -0.01690 2.84812 R11 2.28208 -0.00053 -0.00303 0.00141 -0.00162 2.28046 R12 2.60677 -0.00426 0.00176 -0.00621 -0.00445 2.60233 R13 2.28233 -0.00319 -0.00313 -0.00023 -0.00336 2.27897 R14 2.60655 -0.00563 0.00144 -0.00793 -0.00648 2.60006 R15 2.74967 -0.00232 -0.00168 -0.00192 -0.00360 2.74608 R16 2.75095 -0.00249 -0.00202 -0.00209 -0.00411 2.74684 R17 2.06823 0.00012 0.00024 0.00021 0.00045 2.06868 R18 2.06699 0.00022 0.00046 0.00029 0.00076 2.06775 R19 2.06672 0.00038 0.00057 0.00034 0.00091 2.06763 R20 2.06808 0.00000 0.00024 0.00003 0.00027 2.06835 R21 2.06623 0.00043 0.00059 0.00042 0.00101 2.06724 R22 2.06804 0.00052 0.00028 0.00076 0.00103 2.06908 A1 2.39668 -0.00092 0.00155 -0.00395 -0.00241 2.39427 A2 2.23618 0.00013 -0.00151 0.00468 0.00317 2.23936 A3 1.64997 0.00077 0.00010 -0.00057 -0.00044 1.64953 A4 2.40221 -0.00107 0.00011 -0.00423 -0.00415 2.39806 A5 1.64774 0.00099 0.00069 0.00022 0.00100 1.64873 A6 2.23322 0.00008 -0.00085 0.00403 0.00315 2.23637 A7 2.00292 0.00101 -0.00475 -0.00035 -0.00509 1.99782 A8 1.49338 -0.00140 -0.00055 -0.00063 -0.00129 1.49209 A9 2.02851 0.00060 0.00000 0.01918 0.01894 2.04745 A10 1.99235 -0.00085 -0.01317 -0.01159 -0.02465 1.96770 A11 1.89184 -0.00147 -0.00167 -0.01394 -0.01539 1.87645 A12 2.03417 0.00239 0.02004 0.01120 0.03094 2.06511 A13 1.49180 -0.00036 -0.00015 0.00110 0.00093 1.49272 A14 1.98146 0.00060 0.00009 -0.00182 -0.00177 1.97969 A15 2.07050 -0.00162 -0.00857 0.00527 -0.00370 2.06680 A16 1.98800 -0.00176 -0.01160 -0.01424 -0.02576 1.96223 A17 2.03313 0.00385 0.01941 0.02182 0.04113 2.07426 A18 1.88051 -0.00063 0.00026 -0.00990 -0.00940 1.87110 A19 2.23307 0.00012 0.01399 -0.00548 0.00876 2.24183 A20 1.91458 -0.00082 -0.00921 0.00311 -0.00583 1.90874 A21 2.12816 0.00091 -0.00180 0.00402 0.00250 2.13067 A22 2.20872 0.00005 0.01803 -0.00766 0.01047 2.21919 A23 1.93856 0.00068 -0.01558 0.00847 -0.00702 1.93154 A24 2.13381 -0.00064 -0.00387 0.00099 -0.00279 2.13102 A25 2.03922 -0.00297 -0.00277 -0.00497 -0.00774 2.03148 A26 2.04039 -0.00344 -0.00336 -0.00573 -0.00909 2.03130 A27 1.79292 -0.00095 -0.00070 -0.00313 -0.00384 1.78908 A28 1.91221 -0.00050 -0.00084 -0.00165 -0.00249 1.90972 A29 1.91808 -0.00050 -0.00095 -0.00071 -0.00166 1.91642 A30 1.95110 0.00062 0.00148 0.00137 0.00285 1.95395 A31 1.95401 0.00065 0.00080 0.00181 0.00261 1.95661 A32 1.93073 0.00053 0.00006 0.00184 0.00189 1.93262 A33 1.79467 -0.00136 -0.00121 -0.00448 -0.00570 1.78897 A34 1.91481 -0.00060 -0.00069 -0.00120 -0.00190 1.91292 A35 1.91487 -0.00062 -0.00094 -0.00186 -0.00281 1.91206 A36 1.95405 0.00074 0.00088 0.00191 0.00278 1.95683 A37 1.95153 0.00081 0.00133 0.00202 0.00334 1.95487 A38 1.92932 0.00082 0.00043 0.00294 0.00337 1.93269 D1 0.00391 0.00042 -0.00056 -0.00010 -0.00064 0.00326 D2 -3.13137 0.00113 -0.01065 -0.00308 -0.01363 3.13818 D3 3.11686 -0.00065 0.01400 0.00663 0.02055 3.13741 D4 -0.01842 0.00006 0.00391 0.00365 0.00757 -0.01085 D5 3.13464 -0.00099 0.00878 0.00210 0.01097 -3.13757 D6 1.14264 0.00103 0.02154 0.01743 0.03896 1.18159 D7 -1.09236 0.00294 0.02928 0.02902 0.05835 -1.03401 D8 0.01772 -0.00004 -0.00375 -0.00350 -0.00726 0.01047 D9 -1.97428 0.00198 0.00901 0.01182 0.02073 -1.95355 D10 2.07391 0.00388 0.01674 0.02341 0.04012 2.11403 D11 2.01775 -0.00153 -0.01908 -0.01669 -0.03572 1.98203 D12 0.01772 -0.00005 -0.00375 -0.00350 -0.00726 0.01046 D13 -2.03281 -0.00213 -0.02611 -0.01905 -0.04521 -2.07803 D14 -1.11845 -0.00091 -0.02768 -0.01920 -0.04685 -1.16530 D15 -3.11848 0.00057 -0.01236 -0.00601 -0.01839 -3.13688 D16 1.11417 -0.00151 -0.03472 -0.02155 -0.05635 1.05782 D17 -0.01565 0.00009 0.00333 0.00310 0.00644 -0.00922 D18 1.96989 0.00040 0.00220 0.00004 0.00229 1.97218 D19 -2.10727 0.00136 0.00926 -0.00771 0.00146 -2.10581 D20 -2.02604 -0.00027 0.01023 0.00522 0.01543 -2.01061 D21 -0.04051 0.00003 0.00910 0.00217 0.01129 -0.02922 D22 2.16552 0.00100 0.01615 -0.00558 0.01046 2.17598 D23 2.02944 0.00044 0.00678 0.02635 0.03315 2.06260 D24 -2.26820 0.00075 0.00565 0.02330 0.02901 -2.23920 D25 -0.06217 0.00171 0.01270 0.01555 0.02817 -0.03400 D26 2.99027 -0.00161 -0.08556 -0.05076 -0.13593 2.85434 D27 -0.28112 0.00029 -0.03721 -0.03587 -0.07294 -0.35406 D28 -1.00686 -0.00105 -0.09377 -0.04772 -0.14134 -1.14821 D29 2.00493 0.00085 -0.04542 -0.03283 -0.07835 1.92658 D30 1.26915 -0.00157 -0.09663 -0.06753 -0.16433 1.10482 D31 -2.00224 0.00032 -0.04828 -0.05263 -0.10134 -2.10358 D32 2.25954 0.00030 0.31098 -0.11030 0.20063 2.46017 D33 -0.81328 -0.00107 0.32919 -0.13999 0.18896 -0.62432 D34 -2.28039 0.00134 0.31773 -0.09173 0.22628 -2.05411 D35 0.92997 -0.00004 0.33594 -0.12142 0.21461 1.14458 D36 -0.02181 0.00150 0.31806 -0.10251 0.21561 0.19379 D37 -3.09463 0.00012 0.33627 -0.13221 0.20393 -2.89070 D38 -3.07395 -0.00138 -0.02113 -0.02347 -0.04500 -3.11895 D39 -0.05293 0.00032 0.02391 -0.01047 0.01383 -0.03910 D40 3.13912 0.00124 -0.02046 0.03800 0.01723 -3.12684 D41 0.06285 -0.00009 -0.00491 0.01021 0.00562 0.06848 D42 3.10361 -0.00002 -0.00069 -0.00020 -0.00088 3.10272 D43 -1.10344 -0.00005 0.00027 -0.00103 -0.00075 -1.10419 D44 1.02140 -0.00003 -0.00080 -0.00027 -0.00107 1.02034 D45 3.12707 0.00013 0.00211 0.00259 0.00470 3.13177 D46 -1.07443 -0.00003 0.00216 0.00183 0.00399 -1.07044 D47 1.04827 0.00021 0.00166 0.00351 0.00516 1.05344 Item Value Threshold Converged? Maximum Force 0.008654 0.000450 NO RMS Force 0.001949 0.000300 NO Maximum Displacement 0.824573 0.001800 NO RMS Displacement 0.183694 0.001200 NO Predicted change in Energy=-1.484615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731310 1.494560 -1.002868 2 1 0 -2.708663 1.162874 -0.742879 3 6 0 -1.018734 2.629747 -0.910250 4 1 0 -1.163455 3.618200 -0.541410 5 6 0 0.230636 2.038911 -1.557369 6 1 0 0.489715 2.479660 -2.550866 7 6 0 -0.615012 0.707194 -1.680771 8 1 0 -0.840354 0.441554 -2.744196 9 6 0 1.489517 2.011853 -0.731475 10 6 0 -0.107057 -0.541772 -1.007271 11 8 0 2.494411 1.369680 -0.916099 12 8 0 0.211169 -1.577132 -1.537501 13 8 0 1.385925 2.930688 0.289012 14 8 0 -0.109623 -0.391369 0.360376 15 6 0 2.536703 3.052443 1.167968 16 1 0 2.230872 3.852688 1.849464 17 1 0 2.694884 2.105806 1.693457 18 1 0 3.421589 3.324161 0.584619 19 6 0 0.377007 -1.520733 1.135346 20 1 0 0.286370 -1.158655 2.164261 21 1 0 -0.255341 -2.393649 0.948675 22 1 0 1.416925 -1.730287 0.864272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064344 0.000000 3 C 1.343500 2.244011 0.000000 4 H 2.246164 2.908072 1.064907 0.000000 5 C 2.110218 3.173375 1.526033 2.338764 0.000000 6 H 2.880915 3.902866 2.233734 2.840275 1.117327 7 C 1.524997 2.338944 2.110190 3.173781 1.582345 8 H 2.221451 2.831281 2.860658 3.879142 2.259895 9 C 3.273373 4.283177 2.589416 3.107207 1.505860 10 C 2.604777 3.121550 3.301379 4.317218 2.660182 11 O 4.228456 5.210063 3.732291 4.310014 2.446176 12 O 3.673465 4.082215 4.427634 5.465644 3.616150 13 O 3.667229 4.577730 2.703919 2.767961 2.353525 14 O 2.836376 3.223019 3.401193 4.242691 3.114447 15 C 5.035421 5.893697 4.139903 4.114999 3.711152 16 H 5.421757 6.193088 4.435262 4.158451 4.347096 17 H 5.218715 6.001931 4.565607 4.708370 4.079811 18 H 5.693850 6.634260 4.736382 4.730437 4.052427 19 C 4.255461 4.500093 4.833119 5.620779 4.465781 20 H 4.597965 4.776105 5.050535 5.678115 4.906940 21 H 4.594037 4.639935 5.410442 6.259980 5.115077 22 H 4.878240 5.289025 5.300118 6.102509 4.634488 6 7 8 9 10 6 H 0.000000 7 C 2.262548 0.000000 8 H 2.441380 1.119024 0.000000 9 C 2.128058 2.651855 3.456180 0.000000 10 C 3.444979 1.507162 2.126397 3.024254 0.000000 11 O 2.814840 3.269881 3.914589 1.206767 3.229489 12 O 4.190712 2.433362 2.576220 3.894184 1.205978 13 O 3.011898 3.581580 4.511369 1.377092 3.995914 14 O 4.132475 2.372455 3.296376 3.086237 1.375895 15 C 4.283453 4.852712 5.790188 2.405683 4.963821 16 H 4.927448 5.518672 6.493841 3.255691 5.739175 17 H 4.797585 4.929193 5.912732 2.709618 4.706854 18 H 4.374967 5.317392 6.128180 2.680888 5.470914 19 C 5.440957 3.725356 4.514796 4.147512 2.404889 20 H 5.959120 4.367855 5.284233 4.459257 3.254834 21 H 6.045746 4.081492 4.692325 5.027513 2.697621 22 H 5.499686 4.067841 4.778414 4.068819 2.690309 11 12 13 14 15 11 O 0.000000 12 O 3.779290 0.000000 13 O 2.262252 5.003663 0.000000 14 O 3.392886 2.260725 3.643874 0.000000 15 C 2.678958 5.844710 1.453162 4.417588 0.000000 16 H 3.726007 6.710714 1.999758 5.070238 1.094697 17 H 2.718797 5.492901 2.089563 3.984751 1.094204 18 H 2.632834 6.231602 2.094310 5.130780 1.094144 19 C 4.128718 2.678581 4.642127 1.453564 5.057597 20 H 4.555935 3.726099 4.631232 1.999884 4.877494 21 H 5.020076 2.658082 5.610479 2.091998 6.124012 22 H 3.733697 2.691806 4.696442 2.092118 4.921447 16 17 18 19 20 16 H 0.000000 17 H 1.814178 0.000000 18 H 1.815759 1.800559 0.000000 19 C 5.728911 4.340025 5.748546 0.000000 20 H 5.384584 4.084030 5.693901 1.094523 0.000000 21 H 6.783023 5.431724 6.807769 1.093935 1.815574 22 H 5.727366 4.127509 5.444661 1.094907 1.815182 21 22 21 H 0.000000 22 H 1.801013 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 0.700649 2.049644 -0.901468 2 1 0 1.402678 2.404006 -1.618694 3 6 0 -0.633475 2.053372 -0.743066 4 1 0 -1.484978 2.408751 -1.274738 5 6 0 -0.597760 1.299381 0.583206 6 1 0 -0.935877 1.897106 1.464581 7 6 0 0.974338 1.309924 0.403723 8 1 0 1.487650 1.939950 1.173005 9 6 0 -1.301322 -0.030763 0.640928 10 6 0 1.708075 -0.005156 0.342619 11 8 0 -1.183717 -0.906801 1.462519 12 8 0 2.545964 -0.408029 1.110745 13 8 0 -2.220313 -0.105953 -0.381903 14 8 0 1.350735 -0.708749 -0.784480 15 6 0 -3.011251 -1.323017 -0.451560 16 1 0 -3.676135 -1.125508 -1.298484 17 1 0 -2.351446 -2.175415 -0.639595 18 1 0 -3.564041 -1.459829 0.482708 19 6 0 1.973748 -2.010526 -0.957919 20 1 0 1.530429 -2.362403 -1.894739 21 1 0 3.058403 -1.890961 -1.034884 22 1 0 1.713954 -2.656600 -0.112983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569808 0.7796663 0.6280173 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 431.3433011242 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998999 -0.013933 0.021234 -0.036824 Ang= -5.13 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) = -0.205130208170 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9948 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 0.000204978 0.001326356 0.000735785 2 1 0.000241351 0.000107282 0.000239443 3 6 -0.001914333 -0.001131461 -0.000168019 4 1 0.000170996 -0.000234488 0.000345138 5 6 0.001350517 0.000306127 -0.001784070 6 1 -0.001298468 -0.001108673 0.001603955 7 6 0.002734611 -0.001003983 -0.003379145 8 1 0.000917739 0.001319005 0.001536817 9 6 -0.001103055 0.000562851 0.000480200 10 6 -0.002864666 0.001330447 0.002822168 11 8 -0.000253349 -0.000963194 0.000132576 12 8 0.000901731 -0.000246936 -0.001036244 13 8 -0.000331548 -0.000755983 -0.001082574 14 8 0.000742716 0.000747334 -0.000677940 15 6 0.000308993 0.000087471 0.000139961 16 1 -0.000108537 0.000132773 0.000069955 17 1 -0.000048657 -0.000171322 0.000063691 18 1 0.000205442 0.000059279 -0.000126596 19 6 0.000167284 -0.000351738 0.000185241 20 1 -0.000103977 0.000135443 0.000104648 21 1 -0.000138513 -0.000194898 -0.000074027 22 1 0.000218743 0.000048309 -0.000130960 ------------------------------------------------------------------- Cartesian Forces: Max 0.003379145 RMS 0.001028233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002892591 RMS 0.000605412 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 Update second derivatives using D2CorX and points 13 14 DE= -1.37D-03 DEPred=-1.48D-03 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 6.14D-01 DXNew= 5.0454D+00 1.8427D+00 Trust test= 9.22D-01 RLast= 6.14D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.00227 0.01285 0.01289 0.01295 Eigenvalues --- 0.01295 0.01618 0.01792 0.02460 0.02793 Eigenvalues --- 0.03446 0.03839 0.03912 0.05368 0.05643 Eigenvalues --- 0.07591 0.07898 0.09518 0.10379 0.10420 Eigenvalues --- 0.11020 0.11023 0.13079 0.14864 0.15997 Eigenvalues --- 0.16000 0.16000 0.16009 0.16010 0.16067 Eigenvalues --- 0.16141 0.20400 0.21272 0.24697 0.24956 Eigenvalues --- 0.24991 0.25019 0.25214 0.28370 0.29474 Eigenvalues --- 0.33456 0.37027 0.37090 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37247 0.37270 Eigenvalues --- 0.37486 0.40965 0.40991 0.41098 0.43003 Eigenvalues --- 0.45908 0.50494 0.58961 0.80320 0.83578 RFO step: Lambda=-4.46239698D-04 EMin= 1.34051315D-03 Quartic linear search produced a step of 0.04075. Iteration 1 RMS(Cart)= 0.05170227 RMS(Int)= 0.00198186 Iteration 2 RMS(Cart)= 0.00224406 RMS(Int)= 0.00002861 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00002851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01132 -0.00020 -0.00003 -0.00014 -0.00017 2.01115 R2 2.53885 -0.00145 -0.00042 -0.00217 -0.00260 2.53624 R3 2.88183 0.00081 -0.00015 0.00308 0.00293 2.88476 R4 2.01238 -0.00012 -0.00004 0.00008 0.00003 2.01242 R5 2.88378 0.00077 -0.00009 0.00309 0.00300 2.88678 R6 2.11144 -0.00216 -0.00021 -0.00472 -0.00494 2.10651 R7 2.99020 -0.00289 -0.00039 -0.00261 -0.00299 2.98721 R8 2.84566 -0.00127 -0.00051 -0.00271 -0.00322 2.84244 R9 2.11465 -0.00196 -0.00021 -0.00417 -0.00438 2.11027 R10 2.84812 -0.00105 -0.00069 -0.00231 -0.00300 2.84512 R11 2.28046 0.00028 -0.00007 -0.00033 -0.00039 2.28007 R12 2.60233 -0.00113 -0.00018 -0.00284 -0.00302 2.59931 R13 2.27897 0.00091 -0.00014 0.00023 0.00010 2.27906 R14 2.60006 -0.00055 -0.00026 -0.00178 -0.00205 2.59802 R15 2.74608 0.00038 -0.00015 0.00084 0.00069 2.74677 R16 2.74684 0.00038 -0.00017 0.00094 0.00078 2.74762 R17 2.06868 0.00017 0.00002 0.00064 0.00065 2.06933 R18 2.06775 0.00017 0.00003 0.00035 0.00038 2.06813 R19 2.06763 0.00025 0.00004 0.00051 0.00055 2.06818 R20 2.06835 0.00015 0.00001 0.00058 0.00059 2.06894 R21 2.06724 0.00025 0.00004 0.00052 0.00056 2.06780 R22 2.06908 0.00023 0.00004 0.00064 0.00069 2.06976 A1 2.39427 -0.00001 -0.00010 0.00049 0.00037 2.39464 A2 2.23936 0.00026 0.00013 -0.00050 -0.00040 2.23896 A3 1.64953 -0.00025 -0.00002 0.00007 0.00005 1.64958 A4 2.39806 0.00016 -0.00017 0.00151 0.00131 2.39938 A5 1.64873 -0.00030 0.00004 -0.00037 -0.00033 1.64841 A6 2.23637 0.00014 0.00013 -0.00120 -0.00110 2.23527 A7 1.99782 -0.00003 -0.00021 -0.00162 -0.00184 1.99599 A8 1.49209 0.00031 -0.00005 0.00035 0.00029 1.49239 A9 2.04745 -0.00005 0.00077 -0.00229 -0.00156 2.04589 A10 1.96770 -0.00023 -0.00100 -0.00198 -0.00297 1.96473 A11 1.87645 0.00087 -0.00063 0.01065 0.01004 1.88648 A12 2.06511 -0.00108 0.00126 -0.00831 -0.00706 2.05804 A13 1.49272 0.00024 0.00004 -0.00002 0.00002 1.49274 A14 1.97969 0.00006 -0.00007 0.00098 0.00092 1.98062 A15 2.06680 -0.00050 -0.00015 -0.01357 -0.01373 2.05307 A16 1.96223 -0.00035 -0.00105 -0.00284 -0.00390 1.95833 A17 2.07426 -0.00048 0.00168 -0.00114 0.00048 2.07474 A18 1.87110 0.00083 -0.00038 0.01306 0.01270 1.88380 A19 2.24183 -0.00046 0.00036 -0.00042 -0.00021 2.24162 A20 1.90874 0.00006 -0.00024 0.00078 0.00039 1.90914 A21 2.13067 0.00042 0.00010 0.00119 0.00115 2.13181 A22 2.21919 -0.00096 0.00043 -0.00305 -0.00266 2.21653 A23 1.93154 0.00051 -0.00029 0.00304 0.00273 1.93427 A24 2.13102 0.00050 -0.00011 0.00068 0.00054 2.13155 A25 2.03148 0.00005 -0.00032 0.00013 -0.00018 2.03129 A26 2.03130 -0.00028 -0.00037 -0.00120 -0.00157 2.02973 A27 1.78908 -0.00011 -0.00016 -0.00045 -0.00061 1.78848 A28 1.90972 -0.00011 -0.00010 -0.00105 -0.00115 1.90857 A29 1.91642 0.00006 -0.00007 -0.00010 -0.00017 1.91625 A30 1.95395 0.00005 0.00012 0.00043 0.00055 1.95449 A31 1.95661 0.00004 0.00011 0.00059 0.00070 1.95731 A32 1.93262 0.00005 0.00008 0.00045 0.00052 1.93314 A33 1.78897 -0.00016 -0.00023 -0.00099 -0.00122 1.78775 A34 1.91292 0.00002 -0.00008 -0.00004 -0.00012 1.91280 A35 1.91206 -0.00016 -0.00011 -0.00166 -0.00177 1.91028 A36 1.95683 0.00007 0.00011 0.00064 0.00075 1.95758 A37 1.95487 0.00013 0.00014 0.00108 0.00122 1.95609 A38 1.93269 0.00007 0.00014 0.00074 0.00088 1.93357 D1 0.00326 0.00017 -0.00003 0.00165 0.00163 0.00490 D2 3.13818 -0.00022 -0.00056 -0.00832 -0.00887 3.12931 D3 3.13741 0.00040 0.00084 0.01175 0.01260 -3.13317 D4 -0.01085 0.00000 0.00031 0.00178 0.00209 -0.00876 D5 -3.13757 0.00021 0.00045 0.00705 0.00749 -3.13008 D6 1.18159 0.00048 0.00159 0.01007 0.01167 1.19326 D7 -1.03401 -0.00033 0.00238 0.00262 0.00501 -1.02901 D8 0.01047 0.00001 -0.00030 -0.00170 -0.00200 0.00847 D9 -1.95355 0.00029 0.00084 0.00132 0.00217 -1.95138 D10 2.11403 -0.00052 0.00164 -0.00613 -0.00449 2.10954 D11 1.98203 -0.00011 -0.00146 -0.00389 -0.00534 1.97669 D12 0.01046 0.00001 -0.00030 -0.00170 -0.00200 0.00846 D13 -2.07803 0.00110 -0.00184 0.00808 0.00623 -2.07180 D14 -1.16530 -0.00045 -0.00191 -0.01246 -0.01435 -1.17965 D15 -3.13688 -0.00033 -0.00075 -0.01026 -0.01101 3.13530 D16 1.05782 0.00075 -0.00230 -0.00049 -0.00278 1.05504 D17 -0.00922 0.00000 0.00026 0.00151 0.00178 -0.00744 D18 1.97218 0.00012 0.00009 0.00231 0.00242 1.97460 D19 -2.10581 0.00054 0.00006 0.01759 0.01764 -2.08817 D20 -2.01061 -0.00008 0.00063 0.00334 0.00396 -2.00665 D21 -0.02922 0.00005 0.00046 0.00413 0.00461 -0.02461 D22 2.17598 0.00047 0.00043 0.01941 0.01982 2.19580 D23 2.06260 -0.00011 0.00135 -0.00263 -0.00128 2.06132 D24 -2.23920 0.00001 0.00118 -0.00184 -0.00064 -2.23983 D25 -0.03400 0.00043 0.00115 0.01344 0.01458 -0.01942 D26 2.85434 -0.00081 -0.00554 -0.12497 -0.13050 2.72384 D27 -0.35406 -0.00053 -0.00297 -0.09833 -0.10129 -0.45535 D28 -1.14821 -0.00008 -0.00576 -0.11910 -0.12484 -1.27305 D29 1.92658 0.00021 -0.00319 -0.09246 -0.09564 1.83094 D30 1.10482 -0.00050 -0.00670 -0.11879 -0.12552 0.97931 D31 -2.10358 -0.00022 -0.00413 -0.09215 -0.09631 -2.19989 D32 2.46017 0.00066 0.00818 -0.04633 -0.03818 2.42199 D33 -0.62432 -0.00037 0.00770 -0.05965 -0.05197 -0.67630 D34 -2.05411 0.00033 0.00922 -0.05620 -0.04699 -2.10110 D35 1.14458 -0.00071 0.00875 -0.06952 -0.06078 1.08380 D36 0.19379 0.00021 0.00879 -0.04870 -0.03988 0.15391 D37 -2.89070 -0.00082 0.00831 -0.06202 -0.05367 -2.94437 D38 -3.11895 -0.00004 -0.00183 -0.00997 -0.01181 -3.13076 D39 -0.03910 0.00018 0.00056 0.01458 0.01515 -0.02395 D40 -3.12684 0.00056 0.00070 0.01222 0.01293 -3.11390 D41 0.06848 -0.00035 0.00023 -0.00016 0.00006 0.06853 D42 3.10272 0.00000 -0.00004 -0.00132 -0.00136 3.10136 D43 -1.10419 -0.00005 -0.00003 -0.00154 -0.00157 -1.10575 D44 1.02034 -0.00001 -0.00004 -0.00172 -0.00176 1.01857 D45 3.13177 0.00005 0.00019 0.00420 0.00439 3.13616 D46 -1.07044 0.00005 0.00016 0.00439 0.00455 -1.06589 D47 1.05344 0.00006 0.00021 0.00422 0.00443 1.05787 Item Value Threshold Converged? Maximum Force 0.002893 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.204325 0.001800 NO RMS Displacement 0.051758 0.001200 NO Predicted change in Energy=-2.455983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.741454 1.483899 -1.020660 2 1 0 -2.719348 1.143871 -0.774203 3 6 0 -1.032629 2.616908 -0.897573 4 1 0 -1.179882 3.596142 -0.505805 5 6 0 0.227094 2.038894 -1.539928 6 1 0 0.493249 2.494792 -2.521716 7 6 0 -0.613017 0.709018 -1.696335 8 1 0 -0.819898 0.463884 -2.765983 9 6 0 1.470471 1.991125 -0.694817 10 6 0 -0.123669 -0.543852 -1.019866 11 8 0 2.426795 1.264197 -0.807975 12 8 0 0.166027 -1.588360 -1.548624 13 8 0 1.407734 2.973774 0.265624 14 8 0 -0.089036 -0.380851 0.344809 15 6 0 2.546495 3.073112 1.163455 16 1 0 2.281070 3.932632 1.787870 17 1 0 2.628719 2.151713 1.748252 18 1 0 3.459448 3.248897 0.586043 19 6 0 0.401774 -1.511339 1.116266 20 1 0 0.338446 -1.140341 2.144378 21 1 0 -0.245184 -2.377945 0.949590 22 1 0 1.432975 -1.733751 0.821693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064254 0.000000 3 C 1.342123 2.242784 0.000000 4 H 2.245442 2.907856 1.064925 0.000000 5 C 2.110175 3.173156 1.527619 2.339661 0.000000 6 H 2.875582 3.898662 2.231828 2.841872 1.114715 7 C 1.526547 2.340096 2.110483 3.173985 1.580765 8 H 2.221677 2.835044 2.858622 3.879308 2.253898 9 C 3.268014 4.275362 2.588092 3.104219 1.504154 10 C 2.594033 3.105850 3.291134 4.303417 2.657832 11 O 4.179450 5.147660 3.715570 4.305507 2.444298 12 O 3.654588 4.048482 4.420964 5.456923 3.627778 13 O 3.713710 4.632774 2.726857 2.770957 2.351155 14 O 2.841177 3.239677 3.379414 4.210697 3.083397 15 C 5.067787 5.933430 4.155247 4.116536 3.709111 16 H 5.483141 6.272606 4.463556 4.165616 4.345032 17 H 5.216442 5.998362 4.541174 4.655384 4.073409 18 H 5.722421 6.667752 4.772764 4.778713 4.053638 19 C 4.258091 4.512806 4.812014 5.587407 4.437345 20 H 4.607612 4.804773 5.024961 5.635873 4.867653 21 H 4.586344 4.636393 5.383367 6.219450 5.092073 22 H 4.881039 5.298054 5.288034 6.082519 4.611317 6 7 8 9 10 6 H 0.000000 7 C 2.257004 0.000000 8 H 2.430763 1.116708 0.000000 9 C 2.132182 2.643437 3.444994 0.000000 10 C 3.445214 1.505575 2.132883 3.012150 0.000000 11 O 2.861795 3.215255 3.874959 1.206559 3.133497 12 O 4.210240 2.430366 2.581805 3.904264 1.206029 13 O 2.972368 3.614117 4.522448 1.375493 4.046156 14 O 4.101871 2.372475 3.305263 3.023104 1.374811 15 C 4.258022 4.873382 5.794924 2.404516 4.997909 16 H 4.882235 5.559416 6.510437 3.254267 5.805606 17 H 4.786498 4.945241 5.926216 2.708490 4.743858 18 H 4.361786 5.314622 6.107796 2.679295 5.459177 19 C 5.412243 3.724314 4.523920 4.085266 2.403161 20 H 5.916975 4.367664 5.294048 4.375911 3.252967 21 H 6.028169 4.082348 4.712937 4.973563 2.693960 22 H 5.471932 4.061240 4.772468 4.021929 2.688929 11 12 13 14 15 11 O 0.000000 12 O 3.714393 0.000000 13 O 2.261361 5.064228 0.000000 14 O 3.219395 2.260138 3.674249 0.000000 15 C 2.678253 5.895025 1.453528 4.421093 0.000000 16 H 3.725613 6.788737 1.999839 5.128935 1.095043 17 H 2.713440 5.560790 2.089205 3.971112 1.094406 18 H 2.636037 6.229164 2.094729 5.081831 1.094435 19 C 3.937895 2.676406 4.674590 1.453975 5.061546 20 H 4.342741 3.724072 4.647477 1.999504 4.857044 21 H 4.847031 2.652096 5.642770 2.092493 6.128069 22 H 3.554038 2.691597 4.740321 2.091477 4.945974 16 17 18 19 20 16 H 0.000000 17 H 1.814967 0.000000 18 H 1.816716 1.801292 0.000000 19 C 5.798244 4.333202 5.682460 0.000000 20 H 5.443891 4.029874 5.606645 1.094835 0.000000 21 H 6.848946 5.423558 6.746689 1.094231 1.816537 22 H 5.810393 4.169550 5.384134 1.095270 1.816488 21 22 21 H 0.000000 22 H 1.802100 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 0.720968 2.059691 -0.881351 2 1 0 1.426524 2.414738 -1.594631 3 6 0 -0.612584 2.062012 -0.729934 4 1 0 -1.462642 2.415090 -1.265474 5 6 0 -0.583134 1.295301 0.591016 6 1 0 -0.920074 1.886904 1.473664 7 6 0 0.988134 1.304724 0.418262 8 1 0 1.494586 1.924620 1.196897 9 6 0 -1.279492 -0.037421 0.628681 10 6 0 1.717206 -0.009263 0.325273 11 8 0 -1.077340 -0.968641 1.368781 12 8 0 2.582423 -0.412936 1.062127 13 8 0 -2.277193 -0.058156 -0.317968 14 8 0 1.307721 -0.718357 -0.779088 15 6 0 -3.061546 -1.278926 -0.403135 16 1 0 -3.795899 -1.034634 -1.177839 17 1 0 -2.411690 -2.107480 -0.701318 18 1 0 -3.533557 -1.484299 0.562688 19 6 0 1.912754 -2.027365 -0.964770 20 1 0 1.431524 -2.381418 -1.882228 21 1 0 2.995162 -1.918031 -1.082156 22 1 0 1.677345 -2.663299 -0.104661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2762297 0.7865705 0.6248396 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 432.0720954269 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.005035 -0.007972 0.004526 Ang= -1.20 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) = -0.205397223620 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9948 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 -0.000378669 0.000119228 0.000608052 2 1 0.000043012 0.000165810 -0.000070652 3 6 -0.000402730 -0.000079260 0.000212270 4 1 0.000073878 -0.000074463 0.000008226 5 6 0.000193027 0.001077500 -0.001491375 6 1 -0.000606538 -0.000400782 0.000854109 7 6 0.000697860 0.000185897 -0.002277018 8 1 0.000759072 0.000214941 0.001025883 9 6 -0.001512940 -0.001684954 0.001310272 10 6 -0.000873443 0.000667800 0.001490604 11 8 0.001305299 -0.000217726 -0.000614498 12 8 0.000386918 -0.000928676 -0.001107257 13 8 -0.000094646 0.000668596 -0.000558454 14 8 -0.000076023 0.000429050 0.000194293 15 6 0.000247521 0.000219860 0.000146437 16 1 0.000007259 -0.000002222 -0.000035616 17 1 -0.000016019 -0.000087858 0.000041361 18 1 0.000068569 0.000025877 0.000014994 19 6 0.000029415 -0.000293266 0.000367787 20 1 -0.000000445 -0.000021537 -0.000063946 21 1 0.000007508 -0.000060606 -0.000016407 22 1 0.000142116 0.000076790 -0.000039065 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277018 RMS 0.000661632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001382694 RMS 0.000338881 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 14 15 DE= -2.67D-04 DEPred=-2.46D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D+00 9.2333D-01 Trust test= 1.09D+00 RLast= 3.08D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00143 0.00184 0.01277 0.01291 0.01295 Eigenvalues --- 0.01299 0.01561 0.01847 0.02741 0.02800 Eigenvalues --- 0.03551 0.03894 0.04138 0.05111 0.05649 Eigenvalues --- 0.07569 0.07890 0.09419 0.10387 0.10429 Eigenvalues --- 0.11025 0.11034 0.13105 0.14886 0.15981 Eigenvalues --- 0.15999 0.16001 0.16005 0.16009 0.16067 Eigenvalues --- 0.16139 0.20354 0.21273 0.24768 0.24851 Eigenvalues --- 0.25012 0.25026 0.25208 0.28191 0.28974 Eigenvalues --- 0.32775 0.36202 0.37084 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37243 0.37266 Eigenvalues --- 0.37332 0.40889 0.40991 0.41037 0.43448 Eigenvalues --- 0.45905 0.50152 0.59062 0.80322 0.83598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-3.58874422D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19015 -0.19015 Iteration 1 RMS(Cart)= 0.06832546 RMS(Int)= 0.00174468 Iteration 2 RMS(Cart)= 0.00271703 RMS(Int)= 0.00003243 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00003239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01115 -0.00011 -0.00003 -0.00014 -0.00017 2.01098 R2 2.53624 -0.00014 -0.00049 -0.00027 -0.00077 2.53548 R3 2.88476 0.00062 0.00056 0.00378 0.00434 2.88909 R4 2.01242 -0.00008 0.00001 -0.00004 -0.00004 2.01238 R5 2.88678 0.00029 0.00057 0.00274 0.00330 2.89009 R6 2.10651 -0.00106 -0.00094 -0.00665 -0.00758 2.09892 R7 2.98721 -0.00072 -0.00057 -0.00244 -0.00301 2.98421 R8 2.84244 0.00021 -0.00061 0.00099 0.00038 2.84282 R9 2.11027 -0.00117 -0.00083 -0.00683 -0.00767 2.10261 R10 2.84512 0.00035 -0.00057 0.00176 0.00119 2.84632 R11 2.28007 0.00122 -0.00007 0.00148 0.00141 2.28148 R12 2.59931 0.00031 -0.00057 0.00157 0.00100 2.60030 R13 2.27906 0.00138 0.00002 0.00198 0.00200 2.28107 R14 2.59802 0.00046 -0.00039 0.00242 0.00204 2.60005 R15 2.74677 0.00035 0.00013 0.00145 0.00158 2.74835 R16 2.74762 0.00042 0.00015 0.00180 0.00195 2.74956 R17 2.06933 -0.00002 0.00012 0.00006 0.00018 2.06952 R18 2.06813 0.00009 0.00007 0.00044 0.00051 2.06864 R19 2.06818 0.00005 0.00010 0.00047 0.00057 2.06875 R20 2.06894 -0.00007 0.00011 -0.00006 0.00005 2.06899 R21 2.06780 0.00005 0.00011 0.00040 0.00051 2.06831 R22 2.06976 0.00013 0.00013 0.00065 0.00078 2.07055 A1 2.39464 -0.00003 0.00007 0.00017 0.00023 2.39487 A2 2.23896 0.00020 -0.00008 0.00026 0.00018 2.23914 A3 1.64958 -0.00017 0.00001 -0.00045 -0.00045 1.64913 A4 2.39938 0.00008 0.00025 0.00149 0.00174 2.40111 A5 1.64841 -0.00006 -0.00006 -0.00042 -0.00049 1.64791 A6 2.23527 -0.00002 -0.00021 -0.00104 -0.00124 2.23403 A7 1.99599 -0.00002 -0.00035 -0.00115 -0.00150 1.99449 A8 1.49239 0.00018 0.00006 0.00082 0.00087 1.49326 A9 2.04589 -0.00001 -0.00030 -0.00064 -0.00095 2.04494 A10 1.96473 -0.00010 -0.00057 0.00065 0.00010 1.96482 A11 1.88648 0.00020 0.00191 0.00373 0.00564 1.89213 A12 2.05804 -0.00030 -0.00134 -0.00444 -0.00579 2.05226 A13 1.49274 0.00005 0.00000 0.00016 0.00014 1.49289 A14 1.98062 0.00020 0.00018 0.00809 0.00828 1.98890 A15 2.05307 -0.00025 -0.00261 -0.01294 -0.01553 2.03754 A16 1.95833 -0.00019 -0.00074 -0.00214 -0.00289 1.95544 A17 2.07474 0.00012 0.00009 0.00157 0.00161 2.07635 A18 1.88380 0.00007 0.00241 0.00452 0.00696 1.89076 A19 2.24162 0.00020 -0.00004 0.00275 0.00253 2.24415 A20 1.90914 -0.00047 0.00007 -0.00404 -0.00415 1.90499 A21 2.13181 0.00024 0.00022 0.00002 0.00006 2.13187 A22 2.21653 -0.00076 -0.00051 -0.00119 -0.00173 2.21481 A23 1.93427 0.00030 0.00052 0.00020 0.00068 1.93495 A24 2.13155 0.00046 0.00010 0.00138 0.00146 2.13301 A25 2.03129 0.00024 -0.00003 0.00144 0.00140 2.03270 A26 2.02973 0.00006 -0.00030 0.00034 0.00004 2.02977 A27 1.78848 -0.00003 -0.00012 -0.00005 -0.00016 1.78831 A28 1.90857 -0.00005 -0.00022 -0.00007 -0.00029 1.90828 A29 1.91625 0.00009 -0.00003 0.00049 0.00046 1.91671 A30 1.95449 0.00002 0.00010 0.00007 0.00017 1.95466 A31 1.95731 -0.00003 0.00013 -0.00034 -0.00021 1.95711 A32 1.93314 0.00000 0.00010 -0.00007 0.00003 1.93317 A33 1.78775 0.00000 -0.00023 0.00011 -0.00013 1.78762 A34 1.91280 0.00008 -0.00002 0.00100 0.00098 1.91378 A35 1.91028 -0.00015 -0.00034 -0.00148 -0.00182 1.90847 A36 1.95758 0.00002 0.00014 0.00013 0.00028 1.95786 A37 1.95609 0.00000 0.00023 -0.00011 0.00012 1.95621 A38 1.93357 0.00004 0.00017 0.00030 0.00046 1.93403 D1 0.00490 0.00009 0.00031 -0.00104 -0.00073 0.00417 D2 3.12931 0.00009 -0.00169 0.00077 -0.00092 3.12839 D3 -3.13317 0.00005 0.00240 0.00486 0.00725 -3.12592 D4 -0.00876 0.00005 0.00040 0.00666 0.00705 -0.00171 D5 -3.13008 -0.00008 0.00143 -0.00132 0.00009 -3.12999 D6 1.19326 0.00009 0.00222 0.00019 0.00241 1.19567 D7 -1.02901 0.00003 0.00095 -0.00223 -0.00126 -1.03026 D8 0.00847 -0.00005 -0.00038 -0.00643 -0.00681 0.00165 D9 -1.95138 0.00012 0.00041 -0.00491 -0.00449 -1.95587 D10 2.10954 0.00006 -0.00085 -0.00733 -0.00816 2.10138 D11 1.97669 -0.00007 -0.00102 -0.00544 -0.00646 1.97023 D12 0.00846 -0.00005 -0.00038 -0.00642 -0.00681 0.00165 D13 -2.07180 0.00019 0.00118 -0.00167 -0.00049 -2.07230 D14 -1.17965 -0.00007 -0.00273 -0.00386 -0.00658 -1.18623 D15 3.13530 -0.00005 -0.00209 -0.00483 -0.00693 3.12837 D16 1.05504 0.00020 -0.00053 -0.00009 -0.00062 1.05442 D17 -0.00744 0.00004 0.00034 0.00565 0.00599 -0.00145 D18 1.97460 0.00026 0.00046 0.01428 0.01475 1.98935 D19 -2.08817 0.00028 0.00335 0.02026 0.02361 -2.06456 D20 -2.00665 0.00000 0.00075 0.00649 0.00725 -1.99940 D21 -0.02461 0.00022 0.00088 0.01513 0.01601 -0.00860 D22 2.19580 0.00023 0.00377 0.02110 0.02487 2.22067 D23 2.06132 0.00008 -0.00024 0.00449 0.00425 2.06556 D24 -2.23983 0.00030 -0.00012 0.01313 0.01301 -2.22682 D25 -0.01942 0.00031 0.00277 0.01910 0.02187 0.00245 D26 2.72384 0.00033 -0.02481 -0.06127 -0.08608 2.63776 D27 -0.45535 -0.00066 -0.01926 -0.09980 -0.11907 -0.57441 D28 -1.27305 0.00049 -0.02374 -0.05988 -0.08360 -1.35665 D29 1.83094 -0.00050 -0.01819 -0.09841 -0.11659 1.71435 D30 0.97931 0.00028 -0.02387 -0.05919 -0.08306 0.89625 D31 -2.19989 -0.00070 -0.01831 -0.09772 -0.11605 -2.31593 D32 2.42199 0.00020 -0.00726 0.05189 0.04461 2.46660 D33 -0.67630 -0.00001 -0.00988 0.04166 0.03177 -0.64453 D34 -2.10110 0.00017 -0.00894 0.04453 0.03559 -2.06551 D35 1.08380 -0.00004 -0.01156 0.03430 0.02274 1.10654 D36 0.15391 0.00006 -0.00758 0.04723 0.03966 0.19357 D37 -2.94437 -0.00014 -0.01021 0.03700 0.02682 -2.91756 D38 -3.13076 0.00056 -0.00225 0.02249 0.02022 -3.11054 D39 -0.02395 -0.00035 0.00288 -0.01307 -0.01016 -0.03411 D40 -3.11390 0.00028 0.00246 0.02090 0.02338 -3.09053 D41 0.06853 0.00012 0.00001 0.01133 0.01133 0.07986 D42 3.10136 -0.00001 -0.00026 -0.00213 -0.00239 3.09897 D43 -1.10575 -0.00002 -0.00030 -0.00211 -0.00241 -1.10816 D44 1.01857 0.00000 -0.00034 -0.00194 -0.00227 1.01630 D45 3.13616 0.00003 0.00083 0.00751 0.00835 -3.13868 D46 -1.06589 0.00008 0.00087 0.00818 0.00904 -1.05684 D47 1.05787 0.00010 0.00084 0.00824 0.00908 1.06695 Item Value Threshold Converged? Maximum Force 0.001383 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.223536 0.001800 NO RMS Displacement 0.068452 0.001200 NO Predicted change in Energy=-1.205892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746416 1.457749 -1.021311 2 1 0 -2.723434 1.102094 -0.794618 3 6 0 -1.047801 2.591072 -0.854819 4 1 0 -1.204419 3.556240 -0.432986 5 6 0 0.223194 2.042590 -1.504977 6 1 0 0.488722 2.526899 -2.468615 7 6 0 -0.600413 0.709825 -1.702961 8 1 0 -0.782336 0.487238 -2.777834 9 6 0 1.459013 1.977257 -0.649658 10 6 0 -0.120299 -0.550735 -1.032786 11 8 0 2.387229 1.208961 -0.725293 12 8 0 0.223174 -1.573596 -1.573936 13 8 0 1.447020 3.025578 0.241584 14 8 0 -0.150636 -0.419830 0.336525 15 6 0 2.596694 3.138283 1.125173 16 1 0 2.373691 4.050923 1.687927 17 1 0 2.643024 2.257691 1.773810 18 1 0 3.512392 3.232444 0.532653 19 6 0 0.352858 -1.549212 1.103359 20 1 0 0.222367 -1.209668 2.136027 21 1 0 -0.244284 -2.439507 0.882613 22 1 0 1.406839 -1.715874 0.854616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064164 0.000000 3 C 1.341716 2.242415 0.000000 4 H 2.245785 2.908783 1.064905 0.000000 5 C 2.110766 3.173603 1.529367 2.340594 0.000000 6 H 2.869427 3.892337 2.229206 2.840785 1.110702 7 C 1.528843 2.342259 2.111537 3.174861 1.579174 8 H 2.226369 2.842368 2.862617 3.885260 2.247304 9 C 3.268454 4.275487 2.589010 3.103869 1.504356 10 C 2.584260 3.092714 3.280683 4.289793 2.658249 11 O 4.151692 5.112251 3.704921 4.300593 2.446609 12 O 3.657012 4.055755 4.413271 5.445641 3.616844 13 O 3.775053 4.708099 2.759534 2.786894 2.348295 14 O 2.813457 3.196096 3.360020 4.184703 3.097482 15 C 5.127786 6.011275 4.183557 4.129286 3.708333 16 H 5.571338 6.390564 4.505922 4.188777 4.341967 17 H 5.264959 6.060619 4.543460 4.621580 4.080722 18 H 5.763628 6.722021 4.809552 4.825516 4.048026 19 C 4.238277 4.482779 4.789389 5.554377 4.440864 20 H 4.578210 4.755068 5.000411 5.599056 4.882018 21 H 4.590200 4.637049 5.382475 6.213022 5.099835 22 H 4.851186 5.264985 5.243778 6.022605 4.592902 6 7 8 9 10 6 H 0.000000 7 C 2.252599 0.000000 8 H 2.423102 1.112651 0.000000 9 C 2.133582 2.637625 3.431170 0.000000 10 C 3.450267 1.506206 2.135620 3.005288 0.000000 11 O 2.894903 3.182920 3.844470 1.207305 3.078763 12 O 4.205357 2.430834 2.589875 3.871711 1.207088 13 O 2.917566 3.651842 4.531013 1.376021 4.107374 14 O 4.118350 2.374431 3.304701 3.051157 1.375888 15 C 4.211015 4.910931 5.803391 2.406725 5.064355 16 H 4.811715 5.613052 6.527126 3.255923 5.898942 17 H 4.765675 5.000371 5.965321 2.711776 4.837375 18 H 4.318331 5.317588 6.077842 2.681365 5.473526 19 C 5.421451 3.726581 4.527632 4.090554 2.404984 20 H 5.935959 4.370269 5.294804 4.409743 3.254687 21 H 6.035993 4.090270 4.717436 4.975629 2.692876 22 H 5.466985 4.056387 4.779213 3.988080 2.692951 11 12 13 14 15 11 O 0.000000 12 O 3.625735 0.000000 13 O 2.262508 5.093752 0.000000 14 O 3.197058 2.262912 3.798994 0.000000 15 C 2.681489 5.926263 1.454367 4.563985 0.000000 16 H 3.728346 6.848335 2.000490 5.309063 1.095141 17 H 2.722276 5.633990 2.089927 4.127887 1.094677 18 H 2.634939 6.193116 2.096014 5.176422 1.094737 19 C 3.884605 2.680545 4.782107 1.455006 5.196911 20 H 4.327072 3.727771 4.798541 2.000296 5.056079 21 H 4.777190 2.646309 5.756612 2.094296 6.264322 22 H 3.465824 2.705397 4.781086 2.091381 5.005176 16 17 18 19 20 16 H 0.000000 17 H 1.815377 0.000000 18 H 1.816922 1.801780 0.000000 19 C 5.982223 4.492981 5.759565 0.000000 20 H 5.701123 4.244216 5.755643 1.094861 0.000000 21 H 7.044715 5.585200 6.812203 1.094501 1.816952 22 H 5.906365 4.261724 5.387287 1.095685 1.816930 21 22 21 H 0.000000 22 H 1.802952 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 0.743819 2.069261 -0.839689 2 1 0 1.467646 2.439038 -1.526554 3 6 0 -0.593509 2.052046 -0.732638 4 1 0 -1.431372 2.396926 -1.292162 5 6 0 -0.596298 1.274225 0.584157 6 1 0 -0.963087 1.855151 1.456883 7 6 0 0.977735 1.297066 0.458909 8 1 0 1.451922 1.900748 1.264334 9 6 0 -1.275451 -0.068097 0.587560 10 6 0 1.719578 -0.008963 0.346598 11 8 0 -1.032674 -1.032967 1.271425 12 8 0 2.541544 -0.444077 1.116086 13 8 0 -2.338798 -0.038134 -0.285267 14 8 0 1.370267 -0.673365 -0.806493 15 6 0 -3.136611 -1.250697 -0.376734 16 1 0 -3.923733 -0.963092 -1.081756 17 1 0 -2.515903 -2.064553 -0.764907 18 1 0 -3.538810 -1.505616 0.609015 19 6 0 1.970108 -1.984489 -1.001912 20 1 0 1.548985 -2.295204 -1.963594 21 1 0 3.059767 -1.888812 -1.039636 22 1 0 1.665645 -2.648345 -0.185135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2937181 0.7734311 0.6175499 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 431.6424137173 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.009904 0.002359 -0.000724 Ang= -1.17 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) = -0.205494899678 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9948 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 0.000098687 -0.000070779 -0.000013276 2 1 0.000004124 0.000150278 -0.000191523 3 6 0.000453973 -0.000030718 -0.000160465 4 1 0.000030163 -0.000040161 -0.000122477 5 6 -0.000734645 -0.000378738 0.001877508 6 1 0.000199814 0.000479017 -0.000516769 7 6 -0.001490107 0.000249956 0.000150118 8 1 0.000099003 -0.000577751 -0.000255410 9 6 0.001250139 0.000249448 -0.001026503 10 6 0.001816508 -0.000623526 0.000333726 11 8 -0.000396077 0.000152008 0.000528530 12 8 -0.000734489 0.000547382 0.000211137 13 8 -0.000006964 -0.000039013 0.000181910 14 8 -0.000097793 -0.000095960 -0.000462776 15 6 -0.000120337 -0.000102882 -0.000063230 16 1 -0.000004211 -0.000068117 -0.000097823 17 1 -0.000017226 0.000072858 -0.000060079 18 1 -0.000144767 -0.000021927 0.000004631 19 6 -0.000244552 -0.000077905 -0.000119501 20 1 0.000001881 -0.000014345 -0.000161083 21 1 0.000104310 0.000116188 -0.000022146 22 1 -0.000067435 0.000124687 -0.000014498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877508 RMS 0.000493873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000767491 RMS 0.000235855 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 14 15 16 DE= -9.77D-05 DEPred=-1.21D-04 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D+00 8.1902D-01 Trust test= 8.10D-01 RLast= 2.73D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00121 0.00156 0.01267 0.01289 0.01295 Eigenvalues --- 0.01302 0.01585 0.01844 0.02786 0.03371 Eigenvalues --- 0.03683 0.03892 0.04159 0.05316 0.05742 Eigenvalues --- 0.07684 0.07909 0.09897 0.10388 0.10432 Eigenvalues --- 0.11027 0.11039 0.13120 0.14889 0.15956 Eigenvalues --- 0.15999 0.16001 0.16004 0.16018 0.16068 Eigenvalues --- 0.16139 0.20310 0.21273 0.24513 0.24768 Eigenvalues --- 0.25004 0.25026 0.25200 0.28376 0.29310 Eigenvalues --- 0.33242 0.37071 0.37086 0.37229 0.37230 Eigenvalues --- 0.37230 0.37231 0.37235 0.37265 0.37309 Eigenvalues --- 0.37536 0.40894 0.40991 0.41279 0.43697 Eigenvalues --- 0.45891 0.50408 0.58997 0.80352 0.84783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.37212675D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81259 0.31242 -0.12501 Iteration 1 RMS(Cart)= 0.01891331 RMS(Int)= 0.00021026 Iteration 2 RMS(Cart)= 0.00025006 RMS(Int)= 0.00000900 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01098 -0.00009 0.00001 -0.00036 -0.00035 2.01063 R2 2.53548 0.00004 -0.00018 0.00027 0.00008 2.53556 R3 2.88909 -0.00015 -0.00045 0.00013 -0.00032 2.88878 R4 2.01238 -0.00009 0.00001 -0.00031 -0.00029 2.01209 R5 2.89009 -0.00052 -0.00024 -0.00084 -0.00109 2.88900 R6 2.09892 0.00070 0.00080 0.00034 0.00114 2.10007 R7 2.98421 0.00052 0.00019 0.00001 0.00020 2.98441 R8 2.84282 0.00015 -0.00047 0.00068 0.00020 2.84302 R9 2.10261 0.00035 0.00089 -0.00046 0.00043 2.10304 R10 2.84632 0.00016 -0.00060 0.00096 0.00036 2.84668 R11 2.28148 -0.00043 -0.00031 0.00024 -0.00008 2.28140 R12 2.60030 -0.00014 -0.00056 -0.00020 -0.00076 2.59954 R13 2.28107 -0.00077 -0.00036 0.00002 -0.00034 2.28072 R14 2.60005 -0.00076 -0.00064 -0.00115 -0.00178 2.59827 R15 2.74835 -0.00037 -0.00021 -0.00029 -0.00050 2.74786 R16 2.74956 -0.00035 -0.00027 -0.00020 -0.00047 2.74909 R17 2.06952 -0.00011 0.00005 -0.00022 -0.00017 2.06934 R18 2.06864 -0.00009 -0.00005 -0.00004 -0.00009 2.06855 R19 2.06875 -0.00013 -0.00004 -0.00013 -0.00017 2.06858 R20 2.06899 -0.00016 0.00006 -0.00038 -0.00031 2.06868 R21 2.06831 -0.00015 -0.00003 -0.00018 -0.00021 2.06810 R22 2.07055 -0.00008 -0.00006 0.00003 -0.00003 2.07051 A1 2.39487 -0.00008 0.00000 -0.00083 -0.00083 2.39403 A2 2.23914 0.00004 -0.00008 0.00089 0.00080 2.23993 A3 1.64913 0.00004 0.00009 -0.00003 0.00006 1.64918 A4 2.40111 -0.00002 -0.00016 0.00013 -0.00004 2.40108 A5 1.64791 0.00014 0.00005 -0.00003 0.00002 1.64794 A6 2.23403 -0.00012 0.00010 -0.00004 0.00005 2.23408 A7 1.99449 -0.00012 0.00005 -0.00159 -0.00154 1.99295 A8 1.49326 -0.00001 -0.00013 0.00036 0.00023 1.49349 A9 2.04494 0.00011 -0.00002 0.00319 0.00316 2.04811 A10 1.96482 -0.00004 -0.00039 -0.00069 -0.00108 1.96375 A11 1.89213 -0.00020 0.00020 -0.00268 -0.00248 1.88965 A12 2.05226 0.00031 0.00020 0.00213 0.00232 2.05458 A13 1.49289 -0.00017 -0.00002 -0.00029 -0.00031 1.49257 A14 1.98890 0.00009 -0.00144 0.00378 0.00234 1.99124 A15 2.03754 0.00038 0.00119 0.00284 0.00403 2.04157 A16 1.95544 0.00026 0.00005 -0.00026 -0.00022 1.95522 A17 2.07635 -0.00013 -0.00024 -0.00005 -0.00031 2.07605 A18 1.89076 -0.00035 0.00028 -0.00456 -0.00428 1.88647 A19 2.24415 0.00059 -0.00050 0.00182 0.00136 2.24551 A20 1.90499 -0.00047 0.00083 -0.00223 -0.00136 1.90363 A21 2.13187 -0.00010 0.00013 0.00027 0.00044 2.13232 A22 2.21481 -0.00022 -0.00001 -0.00234 -0.00237 2.21244 A23 1.93495 0.00005 0.00021 0.00067 0.00086 1.93582 A24 2.13301 0.00016 -0.00021 0.00139 0.00116 2.13417 A25 2.03270 -0.00020 -0.00029 -0.00022 -0.00050 2.03219 A26 2.02977 -0.00048 -0.00020 -0.00139 -0.00160 2.02818 A27 1.78831 -0.00005 -0.00005 -0.00041 -0.00046 1.78786 A28 1.90828 0.00002 -0.00009 0.00000 -0.00008 1.90819 A29 1.91671 -0.00011 -0.00011 -0.00035 -0.00046 1.91625 A30 1.95466 0.00005 0.00004 0.00035 0.00039 1.95506 A31 1.95711 0.00004 0.00013 0.00006 0.00019 1.95730 A32 1.93317 0.00005 0.00006 0.00027 0.00033 1.93350 A33 1.78762 -0.00003 -0.00013 -0.00022 -0.00035 1.78727 A34 1.91378 0.00002 -0.00020 0.00033 0.00013 1.91391 A35 1.90847 -0.00017 0.00012 -0.00125 -0.00113 1.90734 A36 1.95786 0.00007 0.00004 0.00056 0.00060 1.95846 A37 1.95621 0.00004 0.00013 0.00007 0.00020 1.95641 A38 1.93403 0.00006 0.00002 0.00040 0.00042 1.93446 D1 0.00417 -0.00005 0.00034 -0.00023 0.00012 0.00429 D2 3.12839 0.00001 -0.00094 0.00377 0.00283 3.13122 D3 -3.12592 -0.00013 0.00022 -0.00246 -0.00224 -3.12817 D4 -0.00171 -0.00006 -0.00106 0.00153 0.00047 -0.00123 D5 -3.12999 0.00000 0.00092 -0.00340 -0.00249 -3.13248 D6 1.19567 -0.00022 0.00101 -0.00335 -0.00233 1.19334 D7 -1.03026 -0.00016 0.00086 -0.00303 -0.00217 -1.03244 D8 0.00165 0.00006 0.00103 -0.00148 -0.00046 0.00120 D9 -1.95587 -0.00016 0.00111 -0.00143 -0.00031 -1.95617 D10 2.10138 -0.00010 0.00097 -0.00111 -0.00015 2.10124 D11 1.97023 0.00000 0.00054 -0.00224 -0.00170 1.96853 D12 0.00165 0.00006 0.00103 -0.00148 -0.00046 0.00119 D13 -2.07230 -0.00030 0.00087 -0.00472 -0.00385 -2.07615 D14 -1.18623 0.00006 -0.00056 0.00118 0.00062 -1.18561 D15 3.12837 0.00012 -0.00008 0.00194 0.00187 3.13023 D16 1.05442 -0.00025 -0.00023 -0.00130 -0.00153 1.05289 D17 -0.00145 -0.00005 -0.00090 0.00130 0.00040 -0.00105 D18 1.98935 -0.00001 -0.00246 0.00525 0.00279 1.99214 D19 -2.06456 -0.00037 -0.00222 -0.00182 -0.00404 -2.06860 D20 -1.99940 0.00008 -0.00086 0.00295 0.00208 -1.99732 D21 -0.00860 0.00013 -0.00242 0.00690 0.00447 -0.00413 D22 2.22067 -0.00024 -0.00218 -0.00017 -0.00236 2.21831 D23 2.06556 0.00013 -0.00096 0.00557 0.00461 2.07017 D24 -2.22682 0.00018 -0.00252 0.00951 0.00700 -2.21982 D25 0.00245 -0.00019 -0.00228 0.00245 0.00017 0.00262 D26 2.63776 -0.00004 -0.00018 -0.03540 -0.03558 2.60219 D27 -0.57441 0.00028 0.00965 -0.03759 -0.02793 -0.60234 D28 -1.35665 -0.00030 0.00006 -0.03744 -0.03738 -1.39403 D29 1.71435 0.00002 0.00989 -0.03963 -0.02973 1.68462 D30 0.89625 -0.00029 -0.00012 -0.03913 -0.03927 0.85698 D31 -2.31593 0.00003 0.00971 -0.04132 -0.03162 -2.34755 D32 2.46660 -0.00019 -0.01313 -0.00973 -0.02287 2.44373 D33 -0.64453 0.00027 -0.01245 0.00036 -0.01210 -0.65663 D34 -2.06551 -0.00024 -0.01254 -0.00827 -0.02082 -2.08633 D35 1.10654 0.00022 -0.01186 0.00181 -0.01005 1.09649 D36 0.19357 -0.00032 -0.01242 -0.01321 -0.02562 0.16795 D37 -2.91756 0.00014 -0.01174 -0.00313 -0.01485 -2.93241 D38 -3.11054 -0.00020 -0.00527 0.00184 -0.00342 -3.11395 D39 -0.03411 0.00013 0.00380 -0.00010 0.00369 -0.03042 D40 -3.09053 -0.00024 -0.00276 0.00132 -0.00145 -3.09198 D41 0.07986 0.00020 -0.00212 0.01093 0.00882 0.08868 D42 3.09897 -0.00005 0.00028 -0.00212 -0.00184 3.09713 D43 -1.10816 -0.00001 0.00026 -0.00193 -0.00167 -1.10983 D44 1.01630 -0.00002 0.00021 -0.00182 -0.00161 1.01469 D45 -3.13868 0.00003 -0.00102 0.00602 0.00501 -3.13368 D46 -1.05684 0.00010 -0.00113 0.00670 0.00557 -1.05127 D47 1.06695 0.00008 -0.00115 0.00661 0.00546 1.07241 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.077794 0.001800 NO RMS Displacement 0.018884 0.001200 NO Predicted change in Energy=-2.710957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750866 1.457171 -1.025392 2 1 0 -2.730594 1.103477 -0.808399 3 6 0 -1.052236 2.589270 -0.850499 4 1 0 -1.211539 3.553898 -0.428827 5 6 0 0.222442 2.041485 -1.492630 6 1 0 0.493416 2.528382 -2.454142 7 6 0 -0.600652 0.709710 -1.700048 8 1 0 -0.772363 0.488669 -2.777153 9 6 0 1.455705 1.975291 -0.633507 10 6 0 -0.122905 -0.553987 -1.033668 11 8 0 2.368646 1.186960 -0.684127 12 8 0 0.203184 -1.579726 -1.579698 13 8 0 1.457706 3.043700 0.232993 14 8 0 -0.145908 -0.425968 0.335110 15 6 0 2.604815 3.156075 1.119518 16 1 0 2.396133 4.086200 1.658454 17 1 0 2.631212 2.290749 1.789393 18 1 0 3.524640 3.218595 0.529377 19 6 0 0.355002 -1.560867 1.094986 20 1 0 0.227053 -1.226154 2.129374 21 1 0 -0.244852 -2.448157 0.870073 22 1 0 1.408136 -1.728350 0.843307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063980 0.000000 3 C 1.341760 2.241928 0.000000 4 H 2.245669 2.907949 1.064750 0.000000 5 C 2.110374 3.173083 1.528792 2.339952 0.000000 6 H 2.868035 3.890125 2.228098 2.839094 1.111307 7 C 1.528675 2.342380 2.111494 3.174680 1.579282 8 H 2.228032 2.844055 2.864061 3.886276 2.247415 9 C 3.271715 4.279691 2.591105 3.106137 1.504464 10 C 2.587485 3.098060 3.282875 4.292514 2.658267 11 O 4.142445 5.101437 3.700890 4.299453 2.447464 12 O 3.653534 4.049881 4.414560 5.447940 3.622309 13 O 3.794146 4.731894 2.771330 2.796994 2.346931 14 O 2.823662 3.213630 3.364336 4.190287 3.092674 15 C 5.143819 6.032961 4.192405 4.137656 3.706930 16 H 5.595750 6.423810 4.519612 4.201831 4.339944 17 H 5.274512 6.075122 4.541579 4.613327 4.078723 18 H 5.775022 6.737308 4.821608 4.843756 4.047049 19 C 4.247262 4.499167 4.794671 5.562093 4.437371 20 H 4.589656 4.775496 5.007363 5.609174 4.878154 21 H 4.594829 4.648686 5.384042 6.216614 5.094861 22 H 4.859925 5.279817 5.250167 6.031846 4.590656 6 7 8 9 10 6 H 0.000000 7 C 2.252380 0.000000 8 H 2.422182 1.112879 0.000000 9 C 2.132281 2.639661 3.430678 0.000000 10 C 3.449434 1.506397 2.132760 3.008219 0.000000 11 O 2.906691 3.174365 3.838529 1.207264 3.059559 12 O 4.210160 2.429435 2.581443 3.886159 1.206907 13 O 2.901052 3.663467 4.534575 1.375618 4.128694 14 O 4.113009 2.374536 3.303813 3.044573 1.374944 15 C 4.197982 4.920333 5.805552 2.405785 5.083426 16 H 4.791719 5.626805 6.531172 3.254754 5.926584 17 H 4.757545 5.012068 5.973706 2.711416 4.862855 18 H 4.308839 5.318164 6.070409 2.679290 5.475405 19 C 5.416404 3.725722 4.523826 4.087009 2.402784 20 H 5.930945 4.370026 5.292773 4.403673 3.252555 21 H 6.030041 4.087082 4.712268 4.971875 2.688305 22 H 5.461653 4.055615 4.772575 3.987505 2.691886 11 12 13 14 15 11 O 0.000000 12 O 3.625718 0.000000 13 O 2.262389 5.122084 0.000000 14 O 3.156479 2.262634 3.823689 0.000000 15 C 2.680732 5.956628 1.454103 4.583972 0.000000 16 H 3.727469 6.884575 1.999848 5.345359 1.095049 17 H 2.721322 5.676855 2.089602 4.148239 1.094631 18 H 2.633714 6.205171 2.095387 5.176243 1.094647 19 C 3.843249 2.679056 4.812591 1.454757 5.226069 20 H 4.280808 3.725963 4.831399 1.999695 5.086992 21 H 4.739197 2.637478 5.784900 2.094093 6.292078 22 H 3.428508 2.710157 4.811175 2.090339 5.036461 16 17 18 19 20 16 H 0.000000 17 H 1.815503 0.000000 18 H 1.816888 1.801874 0.000000 19 C 6.031010 4.527503 5.762792 0.000000 20 H 5.757410 4.273660 5.761064 1.094697 0.000000 21 H 7.091838 5.619086 6.814486 1.094392 1.817092 22 H 5.953956 4.306293 5.389843 1.095667 1.816900 21 22 21 H 0.000000 22 H 1.803111 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 0.743853 2.077345 -0.831213 2 1 0 1.467570 2.457067 -1.512461 3 6 0 -0.593740 2.054779 -0.727981 4 1 0 -1.431043 2.402968 -1.285995 5 6 0 -0.597521 1.266714 0.582037 6 1 0 -0.967508 1.841602 1.458174 7 6 0 0.976883 1.295024 0.461273 8 1 0 1.447201 1.891384 1.274695 9 6 0 -1.275564 -0.076289 0.578730 10 6 0 1.722864 -0.008595 0.345849 11 8 0 -1.011543 -1.056011 1.232890 12 8 0 2.557992 -0.432803 1.106923 13 8 0 -2.360161 -0.030106 -0.266160 14 8 0 1.370116 -0.675851 -0.803416 15 6 0 -3.157355 -1.242338 -0.363072 16 1 0 -3.963406 -0.941004 -1.040281 17 1 0 -2.545384 -2.045676 -0.785398 18 1 0 -3.532428 -1.519480 0.627264 19 6 0 1.976657 -1.983605 -0.998880 20 1 0 1.556059 -2.296602 -1.959864 21 1 0 3.065679 -1.882344 -1.037226 22 1 0 1.675570 -2.647943 -0.181269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3011082 0.7710611 0.6135642 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 431.5647027654 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001731 -0.001234 -0.000328 Ang= -0.25 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) = -0.205522161336 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9948 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 0.000212777 -0.000248011 -0.000028394 2 1 -0.000060307 0.000035219 -0.000154797 3 6 0.000453745 -0.000049298 -0.000021665 4 1 0.000025650 0.000029583 -0.000036446 5 6 -0.000214787 -0.000185137 0.001061010 6 1 0.000070512 0.000433617 -0.000436179 7 6 -0.000645415 0.000387595 -0.000092117 8 1 -0.000181044 -0.000312143 -0.000246169 9 6 0.000377630 -0.000580316 -0.000613795 10 6 0.000342267 -0.000284711 0.000276465 11 8 -0.000132085 0.000389010 0.000221761 12 8 -0.000108724 0.000157297 -0.000006922 13 8 -0.000023983 0.000227727 0.000166847 14 8 -0.000024127 0.000054166 -0.000199797 15 6 -0.000045189 0.000007802 0.000001739 16 1 0.000040289 -0.000022729 -0.000014666 17 1 0.000004370 0.000052760 -0.000030102 18 1 -0.000045073 -0.000010369 0.000037937 19 6 -0.000141834 -0.000126311 0.000117500 20 1 0.000021884 -0.000059861 -0.000047147 21 1 0.000082320 0.000031721 0.000000168 22 1 -0.000008876 0.000072388 0.000044769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061010 RMS 0.000255117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584560 RMS 0.000143551 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 15 16 17 DE= -2.73D-05 DEPred=-2.71D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.71D-02 DXNew= 5.0454D+00 2.9117D-01 Trust test= 1.01D+00 RLast= 9.71D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00089 0.00244 0.01223 0.01289 0.01295 Eigenvalues --- 0.01302 0.01587 0.01812 0.02781 0.03391 Eigenvalues --- 0.03805 0.03894 0.04069 0.05234 0.05620 Eigenvalues --- 0.07592 0.07913 0.09352 0.10392 0.10435 Eigenvalues --- 0.11021 0.11032 0.13217 0.14940 0.15918 Eigenvalues --- 0.15999 0.16001 0.16004 0.16012 0.16084 Eigenvalues --- 0.16180 0.20397 0.21304 0.23511 0.24820 Eigenvalues --- 0.25005 0.25041 0.25605 0.28399 0.29153 Eigenvalues --- 0.33440 0.36319 0.37083 0.37173 0.37229 Eigenvalues --- 0.37230 0.37230 0.37232 0.37239 0.37267 Eigenvalues --- 0.37351 0.40888 0.40980 0.41001 0.44424 Eigenvalues --- 0.45879 0.50561 0.59106 0.80601 0.84315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-5.10878922D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21498 -0.15000 -0.13299 0.06801 Iteration 1 RMS(Cart)= 0.03478068 RMS(Int)= 0.00051804 Iteration 2 RMS(Cart)= 0.00062200 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01063 0.00001 -0.00007 -0.00010 -0.00017 2.01046 R2 2.53556 0.00015 0.00014 -0.00023 -0.00008 2.53547 R3 2.88878 -0.00033 0.00001 0.00026 0.00027 2.88905 R4 2.01209 0.00001 -0.00007 -0.00009 -0.00016 2.01192 R5 2.88900 -0.00038 -0.00022 -0.00041 -0.00064 2.88836 R6 2.10007 0.00058 0.00009 0.00105 0.00114 2.10121 R7 2.98441 0.00041 0.00005 0.00029 0.00034 2.98475 R8 2.84302 0.00001 0.00029 -0.00060 -0.00031 2.84271 R9 2.10304 0.00033 -0.00011 -0.00007 -0.00018 2.10286 R10 2.84668 0.00026 0.00036 0.00067 0.00103 2.84771 R11 2.28140 -0.00036 0.00010 -0.00088 -0.00078 2.28062 R12 2.59954 0.00030 0.00011 0.00073 0.00083 2.60037 R13 2.28072 -0.00016 0.00005 -0.00041 -0.00036 2.28036 R14 2.59827 -0.00009 -0.00011 -0.00043 -0.00054 2.59773 R15 2.74786 -0.00004 -0.00005 -0.00011 -0.00016 2.74769 R16 2.74909 0.00011 -0.00003 0.00031 0.00028 2.74937 R17 2.06934 -0.00003 -0.00007 -0.00007 -0.00014 2.06920 R18 2.06855 -0.00006 -0.00001 -0.00014 -0.00015 2.06840 R19 2.06858 -0.00006 -0.00004 -0.00013 -0.00017 2.06842 R20 2.06868 -0.00007 -0.00010 -0.00021 -0.00032 2.06836 R21 2.06810 -0.00007 -0.00005 -0.00018 -0.00023 2.06787 R22 2.07051 -0.00003 0.00000 -0.00005 -0.00005 2.07046 A1 2.39403 0.00001 -0.00019 0.00036 0.00017 2.39420 A2 2.23993 -0.00002 0.00021 -0.00046 -0.00025 2.23969 A3 1.64918 0.00001 -0.00002 0.00010 0.00008 1.64926 A4 2.40108 -0.00001 0.00002 0.00085 0.00087 2.40195 A5 1.64794 0.00010 -0.00001 0.00009 0.00008 1.64802 A6 2.23408 -0.00009 0.00000 -0.00092 -0.00092 2.23316 A7 1.99295 -0.00004 -0.00030 -0.00304 -0.00334 1.98960 A8 1.49349 -0.00008 0.00009 0.00014 0.00022 1.49371 A9 2.04811 -0.00001 0.00072 -0.00077 -0.00005 2.04806 A10 1.96375 0.00000 -0.00002 -0.00012 -0.00015 1.96360 A11 1.88965 -0.00012 -0.00085 0.00123 0.00038 1.89003 A12 2.05458 0.00028 0.00060 0.00216 0.00276 2.05734 A13 1.49257 -0.00003 -0.00006 -0.00032 -0.00038 1.49219 A14 1.99124 0.00002 0.00098 0.00144 0.00242 1.99367 A15 2.04157 0.00001 0.00079 -0.00111 -0.00032 2.04125 A16 1.95522 0.00013 0.00003 0.00143 0.00146 1.95668 A17 2.07605 -0.00003 0.00001 -0.00230 -0.00229 2.07376 A18 1.88647 -0.00007 -0.00133 0.00075 -0.00059 1.88588 A19 2.24551 0.00053 0.00047 0.00417 0.00463 2.25014 A20 1.90363 -0.00040 -0.00059 -0.00318 -0.00379 1.89984 A21 2.13232 -0.00013 0.00002 -0.00070 -0.00069 2.13162 A22 2.21244 -0.00010 -0.00044 0.00002 -0.00043 2.21201 A23 1.93582 -0.00001 0.00004 -0.00109 -0.00106 1.93476 A24 2.13417 0.00011 0.00031 0.00090 0.00120 2.13537 A25 2.03219 0.00006 0.00000 0.00034 0.00033 2.03253 A26 2.02818 0.00011 -0.00023 0.00002 -0.00022 2.02796 A27 1.78786 0.00005 -0.00007 0.00022 0.00016 1.78801 A28 1.90819 0.00001 0.00004 -0.00003 0.00001 1.90820 A29 1.91625 0.00000 -0.00006 -0.00013 -0.00019 1.91605 A30 1.95506 -0.00001 0.00006 0.00015 0.00021 1.95526 A31 1.95730 -0.00002 -0.00002 -0.00012 -0.00014 1.95716 A32 1.93350 -0.00001 0.00004 -0.00008 -0.00004 1.93346 A33 1.78727 0.00007 0.00000 0.00041 0.00041 1.78768 A34 1.91391 0.00006 0.00010 0.00061 0.00071 1.91462 A35 1.90734 -0.00007 -0.00024 -0.00107 -0.00131 1.90602 A36 1.95846 -0.00001 0.00010 0.00030 0.00040 1.95886 A37 1.95641 -0.00005 -0.00003 -0.00035 -0.00038 1.95603 A38 1.93446 0.00001 0.00006 0.00009 0.00016 1.93461 D1 0.00429 -0.00003 -0.00013 -0.00031 -0.00044 0.00385 D2 3.13122 0.00003 0.00115 0.00131 0.00246 3.13368 D3 -3.12817 -0.00009 -0.00087 0.00023 -0.00064 -3.12881 D4 -0.00123 -0.00002 0.00042 0.00185 0.00227 0.00103 D5 -3.13248 -0.00003 -0.00104 -0.00133 -0.00237 -3.13484 D6 1.19334 -0.00015 -0.00114 -0.00290 -0.00404 1.18930 D7 -1.03244 -0.00008 -0.00089 -0.00435 -0.00525 -1.03769 D8 0.00120 0.00002 -0.00041 -0.00179 -0.00219 -0.00100 D9 -1.95617 -0.00011 -0.00051 -0.00336 -0.00386 -1.96004 D10 2.10124 -0.00003 -0.00026 -0.00482 -0.00507 2.09616 D11 1.96853 -0.00002 -0.00042 -0.00218 -0.00260 1.96593 D12 0.00119 0.00002 -0.00040 -0.00179 -0.00219 -0.00100 D13 -2.07615 -0.00025 -0.00128 -0.00418 -0.00546 -2.08161 D14 -1.18561 0.00004 0.00068 -0.00078 -0.00010 -1.18571 D15 3.13023 0.00008 0.00070 -0.00038 0.00031 3.13055 D16 1.05289 -0.00020 -0.00018 -0.00277 -0.00295 1.04994 D17 -0.00105 -0.00002 0.00035 0.00157 0.00192 0.00088 D18 1.99214 0.00000 0.00139 0.00314 0.00453 1.99668 D19 -2.06860 0.00000 -0.00053 0.00354 0.00300 -2.06560 D20 -1.99732 0.00006 0.00065 0.00483 0.00548 -1.99183 D21 -0.00413 0.00008 0.00169 0.00640 0.00809 0.00397 D22 2.21831 0.00008 -0.00024 0.00680 0.00656 2.22487 D23 2.07017 -0.00002 0.00135 0.00119 0.00255 2.07272 D24 -2.21982 0.00000 0.00239 0.00276 0.00515 -2.21467 D25 0.00262 0.00000 0.00047 0.00316 0.00362 0.00624 D26 2.60219 0.00010 -0.00437 -0.03149 -0.03585 2.56633 D27 -0.60234 0.00007 -0.00685 -0.02619 -0.03304 -0.63538 D28 -1.39403 -0.00009 -0.00498 -0.03534 -0.04032 -1.43435 D29 1.68462 -0.00012 -0.00746 -0.03004 -0.03750 1.64712 D30 0.85698 0.00003 -0.00530 -0.03251 -0.03782 0.81916 D31 -2.34755 0.00001 -0.00779 -0.02722 -0.03500 -2.38255 D32 2.44373 0.00000 0.00058 0.03113 0.03171 2.47544 D33 -0.65663 0.00013 0.00300 0.03594 0.03894 -0.61770 D34 -2.08633 -0.00005 0.00103 0.02856 0.02959 -2.05674 D35 1.09649 0.00007 0.00345 0.03337 0.03682 1.13330 D36 0.16795 0.00003 -0.00022 0.02934 0.02912 0.19707 D37 -2.93241 0.00016 0.00220 0.03415 0.03635 -2.89606 D38 -3.11395 -0.00002 0.00138 -0.00137 0.00001 -3.11394 D39 -0.03042 -0.00001 -0.00090 0.00373 0.00284 -0.02758 D40 -3.09198 -0.00004 0.00033 -0.00083 -0.00051 -3.09249 D41 0.08868 0.00008 0.00263 0.00375 0.00638 0.09506 D42 3.09713 -0.00003 -0.00046 -0.00273 -0.00319 3.09394 D43 -1.10983 -0.00001 -0.00041 -0.00246 -0.00287 -1.11270 D44 1.01469 -0.00002 -0.00037 -0.00266 -0.00303 1.01166 D45 -3.13368 0.00004 0.00132 0.00924 0.01056 -3.12312 D46 -1.05127 0.00010 0.00148 0.01009 0.01156 -1.03971 D47 1.07241 0.00010 0.00146 0.00990 0.01137 1.08378 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.155263 0.001800 NO RMS Displacement 0.034930 0.001200 NO Predicted change in Energy=-1.384539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.748053 1.447937 -1.015100 2 1 0 -2.726926 1.089760 -0.802078 3 6 0 -1.052447 2.580185 -0.829776 4 1 0 -1.213736 3.540963 -0.400355 5 6 0 0.222722 2.042736 -1.478828 6 1 0 0.486757 2.540718 -2.437288 7 6 0 -0.595485 0.709239 -1.695689 8 1 0 -0.765239 0.492667 -2.773913 9 6 0 1.458900 1.978337 -0.624058 10 6 0 -0.110668 -0.555892 -1.035933 11 8 0 2.361791 1.178160 -0.655683 12 8 0 0.247814 -1.566722 -1.588994 13 8 0 1.474958 3.067093 0.217302 14 8 0 -0.179107 -0.451111 0.333018 15 6 0 2.625373 3.188042 1.098256 16 1 0 2.429894 4.134465 1.613078 17 1 0 2.642544 2.340188 1.790276 18 1 0 3.544354 3.223516 0.504726 19 6 0 0.322170 -1.587986 1.089975 20 1 0 0.144892 -1.278569 2.124784 21 1 0 -0.242979 -2.486430 0.823839 22 1 0 1.388650 -1.720874 0.876936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063889 0.000000 3 C 1.341715 2.241877 0.000000 4 H 2.245922 2.908525 1.064664 0.000000 5 C 2.110162 3.172787 1.528455 2.339059 0.000000 6 H 2.865514 3.886767 2.225939 2.835713 1.111911 7 C 1.528820 2.342302 2.111649 3.174710 1.579464 8 H 2.229773 2.844798 2.867035 3.889349 2.248561 9 C 3.273956 4.282803 2.590638 3.104002 1.504299 10 C 2.587817 3.099623 3.280919 4.290098 2.657099 11 O 4.134341 5.091589 3.694997 4.293300 2.449628 12 O 3.660739 4.065121 4.411795 5.444028 3.611227 13 O 3.811599 4.754451 2.778710 2.799130 2.343984 14 O 2.808095 3.186551 3.362078 4.188669 3.108622 15 C 5.159564 6.054846 4.196803 4.136321 3.704838 16 H 5.619608 6.457244 4.528799 4.205021 4.336684 17 H 5.286170 6.092214 4.535992 4.594738 4.078120 18 H 5.785510 6.752007 4.829632 4.853799 4.044993 19 C 4.234854 4.477407 4.790476 5.557536 4.448683 20 H 4.569021 4.735276 5.005300 5.608038 4.901342 21 H 4.596323 4.647874 5.390758 6.226595 5.102206 22 H 4.843560 5.258965 5.231723 6.007563 4.590618 6 7 8 9 10 6 H 0.000000 7 C 2.252894 0.000000 8 H 2.423907 1.112784 0.000000 9 C 2.132871 2.641874 3.431601 0.000000 10 C 3.451045 1.506944 2.132725 3.009236 0.000000 11 O 2.923428 3.169696 3.838634 1.206853 3.043778 12 O 4.200924 2.429513 2.582904 3.868498 1.206716 13 O 2.881052 3.675016 4.538008 1.376058 4.148594 14 O 4.131466 2.373906 3.299589 3.082415 1.374659 15 C 4.182437 4.931989 5.809904 2.406327 5.104677 16 H 4.766685 5.642076 6.535844 3.255227 5.955768 17 H 4.749729 5.029590 5.988167 2.713109 4.894376 18 H 4.297739 5.319932 6.064618 2.678384 5.478754 19 C 5.432759 3.725487 4.521195 4.116882 2.402509 20 H 5.959558 4.369846 5.287992 4.459842 3.252339 21 H 6.036529 4.084676 4.700170 4.992689 2.683884 22 H 5.473450 4.057171 4.782019 3.992753 2.695219 11 12 13 14 15 11 O 0.000000 12 O 3.588084 0.000000 13 O 2.261999 5.122580 0.000000 14 O 3.176195 2.262958 3.889355 0.000000 15 C 2.680560 5.956667 1.454016 4.657696 0.000000 16 H 3.727151 6.893350 1.999844 5.428900 1.094976 17 H 2.722470 5.693693 2.089472 4.228081 1.094551 18 H 2.632201 6.180390 2.095108 5.234169 1.094560 19 C 3.854729 2.680085 4.874447 1.454904 5.302382 20 H 4.322171 3.726362 4.928726 2.000023 5.211253 21 H 4.733184 2.628403 5.844725 2.094638 6.364148 22 H 3.420574 2.721411 4.833962 2.089499 5.067141 16 17 18 19 20 16 H 0.000000 17 H 1.815502 0.000000 18 H 1.816671 1.801712 0.000000 19 C 6.120668 4.615746 5.820269 0.000000 20 H 5.897797 4.409713 5.869386 1.094530 0.000000 21 H 7.183551 5.705829 6.859242 1.094269 1.817094 22 H 5.992586 4.347260 5.406717 1.095639 1.816506 21 22 21 H 0.000000 22 H 1.803083 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 0.740680 2.080020 -0.814937 2 1 0 1.469448 2.469610 -1.484994 3 6 0 -0.597795 2.044777 -0.728664 4 1 0 -1.431693 2.388008 -1.294629 5 6 0 -0.610872 1.253554 0.578994 6 1 0 -0.995555 1.826878 1.450582 7 6 0 0.964774 1.293586 0.476803 8 1 0 1.422867 1.887067 1.299130 9 6 0 -1.282615 -0.092365 0.565574 10 6 0 1.718568 -0.006315 0.363084 11 8 0 -1.004018 -1.085140 1.192690 12 8 0 2.525913 -0.443447 1.146201 13 8 0 -2.383154 -0.031863 -0.258252 14 8 0 1.416788 -0.645466 -0.815942 15 6 0 -3.180257 -1.243280 -0.364351 16 1 0 -4.000932 -0.929299 -1.017712 17 1 0 -2.576033 -2.036168 -0.816330 18 1 0 -3.533883 -1.542090 0.627477 19 6 0 2.034488 -1.947285 -1.017090 20 1 0 1.665296 -2.232712 -2.007153 21 1 0 3.123838 -1.846100 -0.994722 22 1 0 1.690595 -2.634026 -0.235713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3080403 0.7627588 0.6104678 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 431.2419072722 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.004896 0.003123 -0.002977 Ang= -0.75 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) = -0.205541880864 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9948 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 0.000275534 -0.000310517 -0.000154801 2 1 -0.000090153 0.000005561 -0.000093209 3 6 0.000309936 0.000030191 -0.000017224 4 1 -0.000027776 0.000050049 0.000043146 5 6 -0.000035388 -0.000218593 0.000519194 6 1 0.000137878 0.000214631 -0.000301867 7 6 -0.000328586 0.000392386 0.000174824 8 1 -0.000238606 -0.000176433 -0.000172946 9 6 -0.000129964 -0.000318067 -0.000289212 10 6 -0.000293829 -0.000095138 -0.000055230 11 8 0.000030700 0.000114866 0.000068885 12 8 0.000155968 -0.000015118 -0.000024094 13 8 0.000054290 0.000284874 0.000216651 14 8 0.000233312 0.000071878 0.000021378 15 6 -0.000061952 -0.000002557 -0.000056968 16 1 0.000026968 0.000003287 0.000013321 17 1 -0.000002786 0.000027448 -0.000002967 18 1 0.000026006 -0.000002996 0.000028909 19 6 -0.000068203 -0.000024277 0.000036160 20 1 -0.000019517 -0.000033336 0.000007493 21 1 0.000040363 -0.000022230 -0.000004438 22 1 0.000005803 0.000024089 0.000042992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519194 RMS 0.000163256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389073 RMS 0.000094575 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 15 16 17 18 DE= -1.97D-05 DEPred=-1.38D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 5.0454D+00 3.7821D-01 Trust test= 1.42D+00 RLast= 1.26D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00056 0.00247 0.01121 0.01292 0.01296 Eigenvalues --- 0.01306 0.01697 0.01806 0.02768 0.03446 Eigenvalues --- 0.03841 0.03926 0.04524 0.05169 0.05837 Eigenvalues --- 0.07492 0.07920 0.08891 0.10394 0.10440 Eigenvalues --- 0.11027 0.11039 0.13214 0.14971 0.15943 Eigenvalues --- 0.16000 0.16001 0.16005 0.16029 0.16125 Eigenvalues --- 0.16194 0.20363 0.21294 0.23301 0.24825 Eigenvalues --- 0.24996 0.25040 0.25760 0.28170 0.29087 Eigenvalues --- 0.33075 0.36173 0.37085 0.37162 0.37229 Eigenvalues --- 0.37230 0.37230 0.37232 0.37254 0.37267 Eigenvalues --- 0.37457 0.40770 0.40958 0.41003 0.44676 Eigenvalues --- 0.46455 0.50355 0.59104 0.80596 0.84575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.48461621D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45127 -0.23804 -0.14634 -0.07289 0.00601 Iteration 1 RMS(Cart)= 0.03408128 RMS(Int)= 0.00047924 Iteration 2 RMS(Cart)= 0.00057399 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01046 0.00006 -0.00016 0.00018 0.00002 2.01047 R2 2.53547 0.00016 -0.00006 0.00028 0.00023 2.53570 R3 2.88905 -0.00038 0.00033 -0.00097 -0.00064 2.88841 R4 2.01192 0.00007 -0.00014 0.00020 0.00006 2.01198 R5 2.88836 -0.00019 -0.00032 -0.00063 -0.00095 2.88741 R6 2.10121 0.00039 0.00028 0.00146 0.00174 2.10295 R7 2.98475 0.00019 0.00002 0.00046 0.00047 2.98522 R8 2.84271 -0.00006 -0.00005 -0.00052 -0.00057 2.84214 R9 2.10286 0.00024 -0.00048 0.00076 0.00028 2.10314 R10 2.84771 0.00011 0.00064 0.00037 0.00101 2.84872 R11 2.28062 -0.00005 -0.00027 -0.00013 -0.00040 2.28022 R12 2.60037 0.00037 0.00030 0.00127 0.00157 2.60194 R13 2.28036 0.00007 -0.00010 0.00008 -0.00002 2.28034 R14 2.59773 0.00009 -0.00047 0.00019 -0.00028 2.59745 R15 2.74769 -0.00002 -0.00008 -0.00011 -0.00019 2.74750 R16 2.74937 0.00007 0.00015 0.00022 0.00037 2.74974 R17 2.06920 0.00000 -0.00009 -0.00002 -0.00011 2.06909 R18 2.06840 -0.00002 -0.00006 -0.00012 -0.00017 2.06823 R19 2.06842 0.00001 -0.00008 -0.00002 -0.00009 2.06833 R20 2.06836 0.00000 -0.00021 -0.00006 -0.00027 2.06810 R21 2.06787 0.00000 -0.00012 -0.00006 -0.00018 2.06769 R22 2.07046 -0.00001 0.00002 -0.00004 -0.00002 2.07044 A1 2.39420 0.00000 -0.00009 -0.00001 -0.00010 2.39411 A2 2.23969 -0.00003 0.00007 -0.00005 0.00002 2.23971 A3 1.64926 0.00003 0.00002 0.00007 0.00008 1.64935 A4 2.40195 -0.00002 0.00049 -0.00015 0.00034 2.40229 A5 1.64802 -0.00001 0.00001 0.00003 0.00004 1.64806 A6 2.23316 0.00003 -0.00048 0.00012 -0.00036 2.23280 A7 1.98960 0.00001 -0.00193 -0.00036 -0.00229 1.98731 A8 1.49371 -0.00006 0.00021 -0.00015 0.00006 1.49377 A9 2.04806 -0.00004 0.00060 -0.00118 -0.00059 2.04747 A10 1.96360 0.00000 -0.00027 -0.00025 -0.00053 1.96307 A11 1.89003 -0.00006 -0.00004 -0.00044 -0.00048 1.88955 A12 2.05734 0.00016 0.00140 0.00250 0.00389 2.06123 A13 1.49219 0.00003 -0.00023 0.00005 -0.00019 1.49201 A14 1.99367 -0.00004 0.00214 -0.00130 0.00084 1.99451 A15 2.04125 0.00004 -0.00024 0.00120 0.00096 2.04220 A16 1.95668 0.00011 0.00044 0.00195 0.00239 1.95907 A17 2.07376 -0.00011 -0.00099 -0.00135 -0.00234 2.07142 A18 1.88588 -0.00002 -0.00079 -0.00043 -0.00122 1.88466 A19 2.25014 0.00018 0.00255 0.00148 0.00402 2.25417 A20 1.89984 -0.00009 -0.00228 -0.00104 -0.00333 1.89652 A21 2.13162 -0.00009 -0.00022 -0.00052 -0.00075 2.13088 A22 2.21201 0.00001 -0.00080 -0.00006 -0.00086 2.21115 A23 1.93476 0.00001 -0.00026 0.00000 -0.00028 1.93449 A24 2.13537 -0.00002 0.00088 0.00020 0.00107 2.13644 A25 2.03253 0.00004 0.00014 0.00021 0.00035 2.03287 A26 2.02796 0.00015 -0.00043 0.00059 0.00016 2.02812 A27 1.78801 0.00004 -0.00003 0.00029 0.00025 1.78827 A28 1.90820 -0.00001 -0.00003 -0.00007 -0.00010 1.90810 A29 1.91605 0.00006 -0.00015 0.00041 0.00025 1.91631 A30 1.95526 -0.00003 0.00019 -0.00021 -0.00002 1.95524 A31 1.95716 -0.00003 -0.00004 -0.00021 -0.00025 1.95691 A32 1.93346 -0.00002 0.00005 -0.00015 -0.00010 1.93336 A33 1.78768 0.00003 0.00011 0.00023 0.00034 1.78802 A34 1.91462 0.00005 0.00042 0.00055 0.00096 1.91558 A35 1.90602 0.00000 -0.00094 -0.00028 -0.00123 1.90480 A36 1.95886 -0.00002 0.00032 -0.00011 0.00021 1.95907 A37 1.95603 -0.00003 -0.00013 -0.00028 -0.00041 1.95562 A38 1.93461 -0.00002 0.00019 -0.00006 0.00012 1.93474 D1 0.00385 -0.00002 -0.00023 0.00099 0.00076 0.00460 D2 3.13368 -0.00001 0.00171 0.00119 0.00290 3.13658 D3 -3.12881 -0.00003 -0.00036 -0.00045 -0.00081 -3.12962 D4 0.00103 -0.00002 0.00158 -0.00025 0.00134 0.00237 D5 -3.13484 0.00001 -0.00164 -0.00101 -0.00265 -3.13749 D6 1.18930 -0.00013 -0.00223 -0.00305 -0.00528 1.18402 D7 -1.03769 -0.00009 -0.00295 -0.00228 -0.00522 -1.04291 D8 -0.00100 0.00002 -0.00153 0.00024 -0.00129 -0.00229 D9 -1.96004 -0.00012 -0.00212 -0.00180 -0.00392 -1.96396 D10 2.09616 -0.00008 -0.00284 -0.00103 -0.00387 2.09229 D11 1.96593 -0.00001 -0.00194 -0.00014 -0.00208 1.96386 D12 -0.00100 0.00002 -0.00153 0.00024 -0.00129 -0.00229 D13 -2.08161 -0.00013 -0.00336 -0.00230 -0.00565 -2.08726 D14 -1.18571 0.00000 -0.00027 0.00003 -0.00024 -1.18595 D15 3.13055 0.00003 0.00014 0.00041 0.00055 3.13109 D16 1.04994 -0.00012 -0.00168 -0.00213 -0.00381 1.04612 D17 0.00088 -0.00001 0.00134 -0.00021 0.00113 0.00201 D18 1.99668 -0.00004 0.00361 -0.00141 0.00220 1.99888 D19 -2.06560 -0.00005 0.00197 -0.00134 0.00062 -2.06498 D20 -1.99183 0.00000 0.00338 0.00027 0.00365 -1.98818 D21 0.00397 -0.00003 0.00565 -0.00093 0.00472 0.00869 D22 2.22487 -0.00004 0.00400 -0.00086 0.00314 2.22801 D23 2.07272 -0.00006 0.00242 -0.00115 0.00128 2.07399 D24 -2.21467 -0.00008 0.00469 -0.00235 0.00235 -2.21232 D25 0.00624 -0.00010 0.00305 -0.00228 0.00076 0.00700 D26 2.56633 0.00004 -0.02874 -0.01497 -0.04371 2.52263 D27 -0.63538 -0.00002 -0.02822 -0.01653 -0.04475 -0.68014 D28 -1.43435 -0.00004 -0.03101 -0.01695 -0.04796 -1.48231 D29 1.64712 -0.00010 -0.03049 -0.01851 -0.04900 1.59811 D30 0.81916 0.00004 -0.03024 -0.01559 -0.04582 0.77334 D31 -2.38255 -0.00002 -0.02972 -0.01715 -0.04687 -2.42942 D32 2.47544 0.00005 0.01265 0.00709 0.01974 2.49518 D33 -0.61770 -0.00007 0.01743 0.00393 0.02135 -0.59634 D34 -2.05674 0.00005 0.01158 0.00710 0.01867 -2.03807 D35 1.13330 -0.00007 0.01636 0.00393 0.02029 1.15359 D36 0.19707 0.00010 0.01057 0.00831 0.01888 0.21595 D37 -2.89606 -0.00002 0.01535 0.00514 0.02049 -2.87557 D38 -3.11394 0.00000 0.00070 -0.00068 0.00002 -3.11392 D39 -0.02758 -0.00003 0.00130 -0.00203 -0.00073 -0.02831 D40 -3.09249 0.00006 0.00094 0.00095 0.00188 -3.09061 D41 0.09506 -0.00006 0.00552 -0.00205 0.00348 0.09854 D42 3.09394 -0.00001 -0.00198 -0.00209 -0.00407 3.08987 D43 -1.11270 -0.00002 -0.00180 -0.00221 -0.00401 -1.11671 D44 1.01166 -0.00002 -0.00185 -0.00218 -0.00404 1.00762 D45 -3.12312 0.00007 0.00636 0.00873 0.01510 -3.10802 D46 -1.03971 0.00007 0.00698 0.00897 0.01596 -1.02375 D47 1.08378 0.00008 0.00688 0.00906 0.01593 1.09971 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.116683 0.001800 NO RMS Displacement 0.034110 0.001200 NO Predicted change in Energy=-8.886819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.748649 1.440849 -1.009717 2 1 0 -2.728607 1.080782 -0.804995 3 6 0 -1.054348 2.571816 -0.811275 4 1 0 -1.217781 3.528941 -0.374491 5 6 0 0.222793 2.041769 -1.461356 6 1 0 0.486438 2.549697 -2.415765 7 6 0 -0.593186 0.708914 -1.691942 8 1 0 -0.759198 0.498025 -2.772028 9 6 0 1.457516 1.977310 -0.605024 10 6 0 -0.106011 -0.559754 -1.039539 11 8 0 2.345008 1.159799 -0.608100 12 8 0 0.273834 -1.558713 -1.599838 13 8 0 1.494303 3.093874 0.199806 14 8 0 -0.202751 -0.474184 0.328890 15 6 0 2.645680 3.221982 1.078323 16 1 0 2.470606 4.190802 1.557465 17 1 0 2.643010 2.400145 1.801108 18 1 0 3.566234 3.215292 0.486300 19 6 0 0.299392 -1.614123 1.081027 20 1 0 0.083146 -1.328205 2.115037 21 1 0 -0.236063 -2.519963 0.781094 22 1 0 1.374813 -1.718635 0.899517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063897 0.000000 3 C 1.341835 2.241956 0.000000 4 H 2.246210 2.908851 1.064696 0.000000 5 C 2.109897 3.172549 1.527954 2.338421 0.000000 6 H 2.863936 3.884431 2.224612 2.833740 1.112833 7 C 1.528481 2.342004 2.111551 3.174641 1.579713 8 H 2.230173 2.843835 2.869194 3.891649 2.250625 9 C 3.275830 4.285718 2.589486 3.101277 1.503995 10 C 2.588737 3.102318 3.279966 4.289026 2.655929 11 O 4.122901 5.078049 3.686556 4.284959 2.451472 12 O 3.665523 4.075949 4.409895 5.441564 3.603506 13 O 3.835646 4.784887 2.791138 2.806155 2.341608 14 O 2.801611 3.175463 3.362040 4.189277 3.117064 15 C 5.180973 6.083962 4.205176 4.138989 3.703142 16 H 5.652856 6.502712 4.545035 4.216007 4.334084 17 H 5.301665 6.114471 4.530394 4.573086 4.077935 18 H 5.799543 6.771159 4.842266 4.870948 4.043404 19 C 4.230666 4.470835 4.789103 5.556208 4.453664 20 H 4.559300 4.715481 5.006731 5.610884 4.915975 21 H 4.602494 4.657662 5.397356 6.236056 5.103776 22 H 4.835652 5.251681 5.218774 5.990133 4.587102 6 7 8 9 10 6 H 0.000000 7 C 2.253440 0.000000 8 H 2.426497 1.112934 0.000000 9 C 2.132933 2.644920 3.434824 0.000000 10 C 3.451620 1.507477 2.132386 3.011663 0.000000 11 O 2.941727 3.164016 3.841436 1.206639 3.024979 12 O 4.194040 2.429474 2.582898 3.859303 1.206705 13 O 2.855370 3.691119 4.544062 1.376887 4.176838 14 O 4.141494 2.374010 3.297047 3.104595 1.374511 15 C 4.162085 4.947740 5.817074 2.407197 5.134070 16 H 4.734628 5.662950 6.543145 3.256110 5.995929 17 H 4.738690 5.053179 6.008881 2.715447 4.938359 18 H 4.283707 5.322353 6.058845 2.677737 5.483114 19 C 5.440583 3.725930 4.519715 4.133087 2.402675 20 H 5.977369 4.370397 5.284701 4.496004 3.252330 21 H 6.036835 4.082780 4.691120 5.001500 2.678440 22 H 5.477131 4.059763 4.790389 3.991302 2.701071 11 12 13 14 15 11 O 0.000000 12 O 3.558597 0.000000 13 O 2.262091 5.135643 0.000000 14 O 3.168427 2.263477 3.953188 0.000000 15 C 2.680863 5.971034 1.453916 4.726189 0.000000 16 H 3.727254 6.917462 1.999913 5.515281 1.094915 17 H 2.726086 5.731665 2.089247 4.304364 1.094459 18 H 2.629478 6.163034 2.095165 5.276576 1.094511 19 C 3.838273 2.681559 4.936557 1.455100 5.375220 20 H 4.326853 3.726901 5.021379 2.000352 5.324055 21 H 4.704512 2.617791 5.903154 2.095426 6.431386 22 H 3.391101 2.735782 4.864577 2.088775 5.104584 16 17 18 19 20 16 H 0.000000 17 H 1.815361 0.000000 18 H 1.816429 1.801534 0.000000 19 C 6.215972 4.703765 5.860819 0.000000 20 H 6.039063 4.533436 5.952146 1.094389 0.000000 21 H 7.277580 5.791110 6.887490 1.094175 1.817027 22 H 6.046081 4.402901 5.414490 1.095628 1.816130 21 22 21 H 0.000000 22 H 1.803073 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 0.740074 2.085926 -0.797979 2 1 0 1.472534 2.487902 -1.456610 3 6 0 -0.599015 2.038465 -0.726502 4 1 0 -1.429972 2.379150 -1.298361 5 6 0 -0.619363 1.239204 0.575577 6 1 0 -1.017262 1.806844 1.446128 7 6 0 0.957145 1.291815 0.489856 8 1 0 1.404861 1.881272 1.320946 9 6 0 -1.285735 -0.108818 0.547480 10 6 0 1.719153 -0.003812 0.375034 11 8 0 -0.987717 -1.118467 1.137200 12 8 0 2.507317 -0.449807 1.172545 13 8 0 -2.412047 -0.027199 -0.240288 14 8 0 1.452296 -0.623532 -0.822469 15 6 0 -3.210751 -1.236509 -0.356524 16 1 0 -4.053805 -0.904635 -0.971307 17 1 0 -2.621342 -2.013524 -0.853199 18 1 0 -3.529927 -1.566857 0.636931 19 6 0 2.078262 -1.920927 -1.028019 20 1 0 1.751010 -2.183199 -2.038863 21 1 0 3.165676 -1.822279 -0.957178 22 1 0 1.700818 -2.624705 -0.277931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3174588 0.7554560 0.6059972 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 430.9532456412 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004725 0.001723 -0.001927 Ang= -0.62 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) = -0.205552354932 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9948 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 0.000226396 -0.000159910 -0.000122022 2 1 -0.000078594 -0.000012593 -0.000027839 3 6 0.000010747 0.000029063 0.000072101 4 1 -0.000047618 0.000033383 0.000069943 5 6 0.000090196 -0.000162032 -0.000188775 6 1 0.000100201 -0.000014961 -0.000055565 7 6 0.000051288 0.000159725 0.000338263 8 1 -0.000179797 0.000026947 -0.000067612 9 6 -0.000121030 -0.000075424 -0.000080522 10 6 -0.000390823 0.000054446 -0.000178766 11 8 -0.000024504 0.000073963 0.000055867 12 8 0.000162428 -0.000040065 0.000059032 13 8 0.000053684 0.000072938 0.000158279 14 8 0.000237905 0.000001619 0.000057985 15 6 -0.000076283 -0.000038826 -0.000109731 16 1 0.000002849 0.000033694 0.000020156 17 1 -0.000009056 -0.000006312 0.000022204 18 1 0.000058021 -0.000006564 -0.000000996 19 6 -0.000035935 0.000061181 -0.000055096 20 1 -0.000053058 0.000000349 0.000043007 21 1 0.000008165 -0.000059370 -0.000022627 22 1 0.000014816 0.000028749 0.000012715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390823 RMS 0.000107885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221855 RMS 0.000055532 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 15 16 17 18 19 DE= -1.05D-05 DEPred=-8.89D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 5.0454D+00 3.8408D-01 Trust test= 1.18D+00 RLast= 1.28D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00042 0.00253 0.01024 0.01291 0.01295 Eigenvalues --- 0.01306 0.01703 0.01828 0.02762 0.03508 Eigenvalues --- 0.03839 0.03934 0.04671 0.04947 0.06119 Eigenvalues --- 0.07555 0.07906 0.08865 0.10393 0.10440 Eigenvalues --- 0.11025 0.11041 0.13229 0.14978 0.15926 Eigenvalues --- 0.16001 0.16001 0.16009 0.16048 0.16129 Eigenvalues --- 0.16182 0.20336 0.21301 0.23888 0.24985 Eigenvalues --- 0.25030 0.25200 0.25632 0.28250 0.29090 Eigenvalues --- 0.32372 0.36683 0.37089 0.37178 0.37229 Eigenvalues --- 0.37230 0.37231 0.37232 0.37257 0.37269 Eigenvalues --- 0.37723 0.40700 0.40969 0.41011 0.44812 Eigenvalues --- 0.46782 0.49942 0.59156 0.80549 0.84672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.29422795D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49330 -0.45591 -0.12789 0.08228 0.00821 Iteration 1 RMS(Cart)= 0.02288390 RMS(Int)= 0.00027181 Iteration 2 RMS(Cart)= 0.00030151 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01047 0.00007 0.00003 0.00014 0.00018 2.01065 R2 2.53570 0.00004 0.00011 -0.00001 0.00010 2.53580 R3 2.88841 -0.00022 -0.00031 -0.00018 -0.00049 2.88792 R4 2.01198 0.00007 0.00005 0.00012 0.00017 2.01216 R5 2.88741 0.00008 -0.00042 0.00040 -0.00002 2.88740 R6 2.10295 0.00006 0.00086 -0.00012 0.00074 2.10369 R7 2.98522 -0.00008 0.00025 -0.00034 -0.00009 2.98514 R8 2.84214 -0.00006 -0.00032 0.00006 -0.00025 2.84189 R9 2.10314 0.00009 0.00016 -0.00014 0.00002 2.10316 R10 2.84872 -0.00009 0.00049 -0.00024 0.00025 2.84897 R11 2.28022 -0.00007 -0.00023 -0.00017 -0.00041 2.27981 R12 2.60194 0.00010 0.00087 0.00011 0.00098 2.60292 R13 2.28034 0.00006 -0.00001 -0.00004 -0.00005 2.28029 R14 2.59745 0.00003 -0.00001 -0.00017 -0.00018 2.59727 R15 2.74750 -0.00006 -0.00007 -0.00030 -0.00036 2.74714 R16 2.74974 -0.00006 0.00022 -0.00033 -0.00011 2.74963 R17 2.06909 0.00004 -0.00005 0.00009 0.00004 2.06913 R18 2.06823 0.00002 -0.00009 0.00007 -0.00002 2.06821 R19 2.06833 0.00005 -0.00004 0.00013 0.00009 2.06841 R20 2.06810 0.00005 -0.00012 0.00010 -0.00001 2.06808 R21 2.06769 0.00005 -0.00008 0.00013 0.00005 2.06774 R22 2.07044 0.00001 -0.00002 0.00003 0.00001 2.07045 A1 2.39411 -0.00001 0.00003 0.00005 0.00009 2.39419 A2 2.23971 -0.00002 -0.00007 -0.00001 -0.00008 2.23963 A3 1.64935 0.00003 0.00004 -0.00004 0.00000 1.64935 A4 2.40229 -0.00002 0.00019 -0.00014 0.00005 2.40234 A5 1.64806 -0.00007 0.00003 -0.00008 -0.00005 1.64800 A6 2.23280 0.00009 -0.00021 0.00021 0.00001 2.23280 A7 1.98731 0.00006 -0.00110 0.00089 -0.00021 1.98711 A8 1.49377 -0.00004 0.00001 -0.00012 -0.00011 1.49366 A9 2.04747 -0.00005 -0.00057 -0.00135 -0.00192 2.04555 A10 1.96307 0.00002 -0.00017 0.00011 -0.00006 1.96301 A11 1.88955 -0.00001 -0.00004 0.00033 0.00027 1.88982 A12 2.06123 0.00003 0.00186 0.00009 0.00195 2.06318 A13 1.49201 0.00008 -0.00008 0.00024 0.00016 1.49217 A14 1.99451 -0.00006 0.00023 -0.00075 -0.00053 1.99398 A15 2.04220 -0.00002 0.00022 0.00023 0.00046 2.04266 A16 1.95907 0.00001 0.00128 0.00043 0.00171 1.96077 A17 2.07142 -0.00008 -0.00123 -0.00071 -0.00194 2.06948 A18 1.88466 0.00006 -0.00029 0.00044 0.00015 1.88481 A19 2.25417 0.00004 0.00201 0.00089 0.00290 2.25707 A20 1.89652 0.00007 -0.00162 -0.00022 -0.00184 1.89468 A21 2.13088 -0.00011 -0.00043 -0.00059 -0.00102 2.12986 A22 2.21115 0.00013 -0.00021 0.00066 0.00045 2.21160 A23 1.93449 -0.00004 -0.00026 -0.00038 -0.00064 1.93385 A24 2.13644 -0.00009 0.00045 -0.00026 0.00020 2.13664 A25 2.03287 -0.00007 0.00022 -0.00047 -0.00026 2.03262 A26 2.02812 0.00006 0.00022 -0.00023 -0.00001 2.02811 A27 1.78827 0.00001 0.00017 -0.00007 0.00011 1.78837 A28 1.90810 -0.00001 -0.00004 -0.00012 -0.00016 1.90794 A29 1.91631 0.00005 0.00016 0.00022 0.00038 1.91668 A30 1.95524 -0.00002 -0.00004 -0.00003 -0.00007 1.95517 A31 1.95691 -0.00001 -0.00014 -0.00001 -0.00015 1.95677 A32 1.93336 -0.00001 -0.00008 0.00000 -0.00008 1.93328 A33 1.78802 -0.00001 0.00022 -0.00017 0.00005 1.78806 A34 1.91558 0.00004 0.00048 0.00035 0.00083 1.91641 A35 1.90480 -0.00003 -0.00054 -0.00058 -0.00112 1.90367 A36 1.95907 -0.00001 0.00006 0.00009 0.00015 1.95921 A37 1.95562 0.00001 -0.00023 0.00020 -0.00003 1.95559 A38 1.93474 0.00000 0.00002 0.00008 0.00011 1.93484 D1 0.00460 0.00000 0.00035 0.00101 0.00136 0.00596 D2 3.13658 -0.00001 0.00127 0.00058 0.00186 3.13844 D3 -3.12962 0.00002 -0.00028 0.00037 0.00009 -3.12953 D4 0.00237 0.00001 0.00064 -0.00006 0.00058 0.00295 D5 -3.13749 0.00000 -0.00117 -0.00050 -0.00167 -3.13916 D6 1.18402 -0.00004 -0.00256 -0.00101 -0.00357 1.18045 D7 -1.04291 -0.00005 -0.00257 -0.00114 -0.00370 -1.04661 D8 -0.00229 -0.00001 -0.00062 0.00006 -0.00057 -0.00285 D9 -1.96396 -0.00005 -0.00201 -0.00045 -0.00247 -1.96643 D10 2.09229 -0.00006 -0.00202 -0.00058 -0.00260 2.08969 D11 1.96386 -0.00001 -0.00091 0.00021 -0.00070 1.96315 D12 -0.00229 -0.00001 -0.00062 0.00006 -0.00057 -0.00285 D13 -2.08726 -0.00001 -0.00264 0.00029 -0.00235 -2.08961 D14 -1.18595 -0.00001 -0.00012 -0.00015 -0.00028 -1.18623 D15 3.13109 -0.00002 0.00017 -0.00031 -0.00014 3.13095 D16 1.04612 -0.00001 -0.00185 -0.00007 -0.00192 1.04420 D17 0.00201 0.00001 0.00055 -0.00005 0.00050 0.00251 D18 1.99888 -0.00002 0.00088 -0.00072 0.00016 1.99904 D19 -2.06498 0.00000 0.00059 -0.00031 0.00028 -2.06471 D20 -1.98818 -0.00003 0.00176 -0.00098 0.00078 -1.98740 D21 0.00869 -0.00007 0.00210 -0.00166 0.00044 0.00913 D22 2.22801 -0.00004 0.00180 -0.00125 0.00056 2.22857 D23 2.07399 -0.00007 0.00027 -0.00165 -0.00138 2.07262 D24 -2.21232 -0.00010 0.00061 -0.00232 -0.00171 -2.21403 D25 0.00700 -0.00008 0.00032 -0.00191 -0.00160 0.00541 D26 2.52263 -0.00004 -0.01898 -0.00949 -0.02846 2.49416 D27 -0.68014 -0.00003 -0.01981 -0.00795 -0.02776 -0.70790 D28 -1.48231 -0.00001 -0.02110 -0.00908 -0.03017 -1.51248 D29 1.59811 0.00000 -0.02193 -0.00754 -0.02947 1.56864 D30 0.77334 0.00003 -0.01978 -0.00853 -0.02831 0.74503 D31 -2.42942 0.00004 -0.02061 -0.00700 -0.02761 -2.45703 D32 2.49518 0.00004 0.01263 0.00658 0.01921 2.51439 D33 -0.59634 -0.00008 0.01282 0.00606 0.01889 -0.57746 D34 -2.03807 0.00008 0.01191 0.00660 0.01851 -2.01955 D35 1.15359 -0.00004 0.01211 0.00608 0.01819 1.17178 D36 0.21595 0.00009 0.01240 0.00703 0.01942 0.23538 D37 -2.87557 -0.00004 0.01259 0.00651 0.01910 -2.85647 D38 -3.11392 -0.00001 0.00015 -0.00044 -0.00029 -3.11421 D39 -0.02831 0.00000 -0.00050 0.00102 0.00052 -0.02779 D40 -3.09061 0.00008 0.00085 0.00226 0.00311 -3.08749 D41 0.09854 -0.00005 0.00106 0.00174 0.00280 0.10134 D42 3.08987 -0.00001 -0.00194 -0.00186 -0.00380 3.08606 D43 -1.11671 -0.00003 -0.00191 -0.00198 -0.00390 -1.12061 D44 1.00762 -0.00002 -0.00194 -0.00192 -0.00386 1.00376 D45 -3.10802 0.00007 0.00732 0.00708 0.01440 -3.09362 D46 -1.02375 0.00007 0.00773 0.00725 0.01497 -1.00878 D47 1.09971 0.00007 0.00772 0.00720 0.01491 1.11463 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.090570 0.001800 NO RMS Displacement 0.022909 0.001200 NO Predicted change in Energy=-3.285902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.748506 1.436596 -1.004359 2 1 0 -2.728800 1.075149 -0.803219 3 6 0 -1.054957 2.566920 -0.799368 4 1 0 -1.219225 3.521726 -0.357626 5 6 0 0.222711 2.041215 -1.451910 6 1 0 0.485924 2.554406 -2.404075 7 6 0 -0.592259 0.708991 -1.689294 8 1 0 -0.758788 0.501743 -2.770014 9 6 0 1.456322 1.976698 -0.594214 10 6 0 -0.102175 -0.561170 -1.041681 11 8 0 2.333665 1.148772 -0.577976 12 8 0 0.296662 -1.550851 -1.605179 13 8 0 1.506266 3.109508 0.187766 14 8 0 -0.220949 -0.489162 0.325697 15 6 0 2.658150 3.240905 1.064812 16 1 0 2.497171 4.223256 1.520834 17 1 0 2.641960 2.436434 1.806688 18 1 0 3.579528 3.206434 0.474956 19 6 0 0.284641 -1.629098 1.075411 20 1 0 0.035218 -1.362346 2.107062 21 1 0 -0.222868 -2.541927 0.749142 22 1 0 1.366488 -1.707777 0.921040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063991 0.000000 3 C 1.341888 2.242129 0.000000 4 H 2.246368 2.909141 1.064789 0.000000 5 C 2.109873 3.172617 1.527944 2.338493 0.000000 6 H 2.863806 3.883991 2.224760 2.833937 1.113223 7 C 1.528219 2.341796 2.111388 3.174572 1.579667 8 H 2.229581 2.842186 2.869864 3.892546 2.251825 9 C 3.275798 4.286224 2.587851 3.098651 1.503861 10 C 2.588990 3.103798 3.278941 4.287863 2.654477 11 O 4.114459 5.068008 3.680070 4.278142 2.452823 12 O 3.669950 4.085638 4.408201 5.439240 3.596095 13 O 3.848810 4.801713 2.797981 2.809925 2.340363 14 O 2.794821 3.163991 3.361692 4.189356 3.124024 15 C 5.191881 6.099120 4.209108 4.139593 3.701960 16 H 5.671671 6.528596 4.554602 4.222837 4.332629 17 H 5.308282 6.124522 4.525014 4.557506 4.077674 18 H 5.805915 6.780200 4.848849 4.880639 4.042124 19 C 4.225827 4.463523 4.787054 5.553935 4.456724 20 H 4.549362 4.695841 5.007489 5.612706 4.928049 21 H 4.607709 4.666129 5.402829 6.243840 5.103760 22 H 4.826742 5.243008 5.205404 5.972319 4.581928 6 7 8 9 10 6 H 0.000000 7 C 2.253652 0.000000 8 H 2.428301 1.112942 0.000000 9 C 2.133311 2.646311 3.437486 0.000000 10 C 3.450912 1.507612 2.132618 3.011629 0.000000 11 O 2.953743 3.160612 3.845380 1.206423 3.012016 12 O 4.186549 2.429843 2.585335 3.848436 1.206677 13 O 2.840225 3.699952 4.547458 1.377406 4.191957 14 O 4.149052 2.373527 3.294631 3.120887 1.374415 15 C 4.150064 4.955890 5.821029 2.407277 5.149028 16 H 4.715410 5.674466 6.546932 3.256351 6.017792 17 H 4.732118 5.066174 6.021156 2.716878 4.962773 18 H 4.276021 5.322124 6.055260 2.676450 5.481785 19 C 5.445095 3.725481 4.518465 4.142735 2.402536 20 H 5.991197 4.369953 5.281207 4.523896 3.251975 21 H 6.034714 4.080550 4.683546 5.004223 2.673016 22 H 5.477042 4.060948 4.798194 3.984899 2.706280 11 12 13 14 15 11 O 0.000000 12 O 3.534472 0.000000 13 O 2.261733 5.137775 0.000000 14 O 3.166308 2.263490 3.994086 0.000000 15 C 2.679751 5.972136 1.453724 4.769581 0.000000 16 H 3.726150 6.924919 1.999850 5.569866 1.094936 17 H 2.727589 5.748017 2.088956 4.353009 1.094448 18 H 2.625798 6.142958 2.095302 5.303144 1.094557 19 C 3.827369 2.681759 4.973396 1.455042 5.417619 20 H 4.335666 3.726208 5.083813 2.000333 5.399627 21 H 4.681705 2.606717 5.936646 2.095985 6.468467 22 H 3.367841 2.747897 4.874778 2.087921 5.116495 16 17 18 19 20 16 H 0.000000 17 H 1.815326 0.000000 18 H 1.816394 1.801512 0.000000 19 C 6.272459 4.756077 5.882109 0.000000 20 H 6.132195 4.616931 6.008298 1.094382 0.000000 21 H 7.332245 5.840352 6.897612 1.094200 1.817131 22 H 6.067566 4.425572 5.407958 1.095634 1.816109 21 22 21 H 0.000000 22 H 1.803166 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 0.739089 2.088813 -0.787481 2 1 0 1.473773 2.497774 -1.439452 3 6 0 -0.600221 2.034389 -0.724633 4 1 0 -1.429370 2.373084 -1.300456 5 6 0 -0.624673 1.230768 0.574678 6 1 0 -1.030410 1.794145 1.444878 7 6 0 0.952004 1.290956 0.498422 8 1 0 1.393839 1.879274 1.333469 9 6 0 -1.287292 -0.118690 0.535984 10 6 0 1.718225 -0.002334 0.383529 11 8 0 -0.977424 -1.138956 1.100339 12 8 0 2.489636 -0.458057 1.191805 13 8 0 -2.428619 -0.024835 -0.229398 14 8 0 1.477400 -0.606430 -0.827292 15 6 0 -3.226926 -1.233458 -0.352890 16 1 0 -4.083981 -0.891436 -0.942264 17 1 0 -2.646711 -1.998484 -0.878154 18 1 0 -3.523784 -1.585192 0.640193 19 6 0 2.105803 -1.902229 -1.035048 20 1 0 1.813600 -2.144254 -2.061553 21 1 0 3.190433 -1.810334 -0.923663 22 1 0 1.698609 -2.617637 -0.312000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3230847 0.7515813 0.6038243 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 430.8305729632 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003264 0.001366 -0.001276 Ang= -0.43 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) = -0.205557279985 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9948 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 0.000125907 -0.000019285 -0.000084321 2 1 -0.000029876 -0.000004375 0.000022074 3 6 -0.000116447 0.000052105 0.000063019 4 1 -0.000034508 -0.000005727 0.000041281 5 6 0.000108400 -0.000053907 -0.000423841 6 1 0.000053324 -0.000106820 0.000089650 7 6 0.000113235 -0.000044828 0.000372466 8 1 -0.000068549 0.000094358 -0.000049034 9 6 -0.000188121 0.000130847 0.000055706 10 6 -0.000268112 0.000086356 -0.000260669 11 8 0.000045473 -0.000091371 -0.000017592 12 8 0.000100030 -0.000062095 0.000010132 13 8 0.000001480 -0.000008306 0.000058375 14 8 0.000190394 0.000045029 0.000109183 15 6 -0.000020057 -0.000005074 -0.000048772 16 1 0.000003537 0.000033197 0.000017135 17 1 -0.000003554 -0.000012079 0.000028981 18 1 0.000046903 -0.000009137 -0.000001837 19 6 -0.000033457 0.000047222 -0.000015305 20 1 -0.000051564 -0.000013993 0.000043404 21 1 0.000012384 -0.000074523 -0.000014389 22 1 0.000013179 0.000022404 0.000004353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423841 RMS 0.000105727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132665 RMS 0.000046076 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 16 17 18 19 20 DE= -4.93D-06 DEPred=-3.29D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.88D-02 DXNew= 5.0454D+00 2.6632D-01 Trust test= 1.50D+00 RLast= 8.88D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00032 0.00250 0.00824 0.01291 0.01296 Eigenvalues --- 0.01308 0.01678 0.01882 0.02772 0.03515 Eigenvalues --- 0.03810 0.03907 0.04322 0.04868 0.05787 Eigenvalues --- 0.07618 0.07864 0.09405 0.10393 0.10442 Eigenvalues --- 0.11024 0.11033 0.13247 0.14985 0.15916 Eigenvalues --- 0.15987 0.16002 0.16005 0.16037 0.16093 Eigenvalues --- 0.16191 0.20518 0.21365 0.24295 0.24939 Eigenvalues --- 0.24999 0.25033 0.25612 0.28521 0.29126 Eigenvalues --- 0.32818 0.36918 0.37091 0.37226 0.37229 Eigenvalues --- 0.37230 0.37232 0.37254 0.37263 0.37337 Eigenvalues --- 0.37843 0.40908 0.41003 0.41044 0.45113 Eigenvalues --- 0.45884 0.50687 0.59241 0.80661 0.85265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.46829883D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.89401 -0.84712 -0.20992 0.16811 -0.00508 Iteration 1 RMS(Cart)= 0.02229688 RMS(Int)= 0.00029284 Iteration 2 RMS(Cart)= 0.00031975 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01065 0.00003 0.00018 0.00002 0.00021 2.01086 R2 2.53580 -0.00003 0.00011 -0.00008 0.00004 2.53584 R3 2.88792 -0.00006 -0.00052 -0.00005 -0.00056 2.88735 R4 2.01216 0.00002 0.00018 -0.00004 0.00014 2.01230 R5 2.88740 0.00013 0.00004 0.00024 0.00027 2.88767 R6 2.10369 -0.00011 0.00056 -0.00025 0.00031 2.10399 R7 2.98514 -0.00011 -0.00011 -0.00009 -0.00020 2.98494 R8 2.84189 -0.00004 -0.00020 -0.00011 -0.00031 2.84158 R9 2.10316 0.00004 0.00006 0.00019 0.00025 2.10341 R10 2.84897 -0.00011 0.00011 -0.00021 -0.00010 2.84887 R11 2.27981 0.00010 -0.00026 0.00010 -0.00015 2.27966 R12 2.60292 0.00003 0.00081 0.00013 0.00094 2.60386 R13 2.28029 0.00008 0.00001 0.00004 0.00005 2.28034 R14 2.59727 0.00012 -0.00010 0.00033 0.00024 2.59750 R15 2.74714 0.00002 -0.00031 0.00014 -0.00017 2.74697 R16 2.74963 0.00000 -0.00013 0.00015 0.00002 2.74965 R17 2.06913 0.00004 0.00005 0.00008 0.00013 2.06926 R18 2.06821 0.00003 0.00000 0.00007 0.00006 2.06827 R19 2.06841 0.00004 0.00010 0.00006 0.00016 2.06858 R20 2.06808 0.00005 0.00003 0.00008 0.00011 2.06819 R21 2.06774 0.00006 0.00007 0.00014 0.00021 2.06795 R22 2.07045 0.00001 0.00002 0.00002 0.00004 2.07048 A1 2.39419 -0.00003 0.00004 -0.00019 -0.00015 2.39404 A2 2.23963 -0.00001 -0.00003 0.00011 0.00008 2.23971 A3 1.64935 0.00004 -0.00001 0.00008 0.00008 1.64943 A4 2.40234 -0.00001 -0.00008 -0.00010 -0.00018 2.40216 A5 1.64800 -0.00007 -0.00006 -0.00009 -0.00015 1.64785 A6 2.23280 0.00008 0.00014 0.00019 0.00033 2.23313 A7 1.98711 0.00004 0.00024 0.00050 0.00074 1.98785 A8 1.49366 0.00000 -0.00013 -0.00001 -0.00014 1.49351 A9 2.04555 -0.00004 -0.00172 -0.00076 -0.00247 2.04308 A10 1.96301 0.00002 -0.00006 0.00005 -0.00001 1.96299 A11 1.88982 0.00002 0.00015 0.00015 0.00030 1.89012 A12 2.06318 -0.00004 0.00149 0.00006 0.00155 2.06472 A13 1.49217 0.00003 0.00019 0.00002 0.00022 1.49239 A14 1.99398 -0.00004 -0.00081 -0.00037 -0.00119 1.99279 A15 2.04266 0.00001 0.00053 0.00085 0.00138 2.04404 A16 1.96077 -0.00004 0.00140 -0.00062 0.00078 1.96155 A17 2.06948 -0.00001 -0.00147 0.00013 -0.00134 2.06814 A18 1.88481 0.00004 0.00015 -0.00005 0.00010 1.88491 A19 2.25707 -0.00010 0.00204 0.00006 0.00210 2.25917 A20 1.89468 0.00011 -0.00119 -0.00007 -0.00126 1.89341 A21 2.12986 -0.00001 -0.00083 0.00004 -0.00080 2.12906 A22 2.21160 0.00007 0.00042 0.00005 0.00047 2.21207 A23 1.93385 -0.00002 -0.00040 -0.00015 -0.00055 1.93330 A24 2.13664 -0.00005 0.00004 0.00007 0.00011 2.13675 A25 2.03262 0.00000 -0.00027 0.00021 -0.00006 2.03255 A26 2.02811 0.00007 0.00002 0.00035 0.00037 2.02848 A27 1.78837 0.00001 0.00008 0.00009 0.00017 1.78854 A28 1.90794 0.00000 -0.00015 0.00002 -0.00012 1.90782 A29 1.91668 0.00004 0.00038 0.00016 0.00054 1.91722 A30 1.95517 -0.00001 -0.00009 -0.00008 -0.00018 1.95499 A31 1.95677 -0.00001 -0.00012 -0.00007 -0.00020 1.95657 A32 1.93328 -0.00001 -0.00007 -0.00010 -0.00017 1.93312 A33 1.78806 0.00000 -0.00001 0.00022 0.00020 1.78827 A34 1.91641 0.00006 0.00067 0.00062 0.00129 1.91770 A35 1.90367 -0.00003 -0.00085 -0.00054 -0.00139 1.90229 A36 1.95921 -0.00002 0.00008 -0.00015 -0.00007 1.95915 A37 1.95559 0.00001 0.00001 0.00002 0.00004 1.95563 A38 1.93484 -0.00002 0.00008 -0.00015 -0.00007 1.93478 D1 0.00596 0.00001 0.00132 0.00076 0.00209 0.00805 D2 3.13844 0.00000 0.00141 -0.00009 0.00132 3.13976 D3 -3.12953 0.00003 0.00013 0.00046 0.00059 -3.12893 D4 0.00295 0.00002 0.00022 -0.00039 -0.00017 0.00278 D5 -3.13916 0.00000 -0.00124 0.00012 -0.00113 -3.14029 D6 1.18045 0.00003 -0.00279 0.00083 -0.00196 1.17849 D7 -1.04661 0.00000 -0.00271 0.00045 -0.00226 -1.04887 D8 -0.00285 -0.00002 -0.00021 0.00038 0.00017 -0.00269 D9 -1.96643 0.00001 -0.00176 0.00109 -0.00067 -1.96709 D10 2.08969 -0.00001 -0.00168 0.00072 -0.00096 2.08873 D11 1.96315 0.00000 -0.00031 0.00047 0.00016 1.96331 D12 -0.00285 -0.00002 -0.00021 0.00038 0.00017 -0.00269 D13 -2.08961 0.00003 -0.00149 0.00047 -0.00102 -2.09063 D14 -1.18623 0.00000 -0.00024 -0.00026 -0.00050 -1.18672 D15 3.13095 -0.00003 -0.00014 -0.00035 -0.00049 3.13046 D16 1.04420 0.00003 -0.00142 -0.00026 -0.00168 1.04252 D17 0.00251 0.00002 0.00019 -0.00033 -0.00015 0.00236 D18 1.99904 -0.00002 -0.00048 -0.00079 -0.00127 1.99778 D19 -2.06471 -0.00002 -0.00023 -0.00136 -0.00159 -2.06629 D20 -1.98740 -0.00003 -0.00002 -0.00088 -0.00089 -1.98830 D21 0.00913 -0.00006 -0.00068 -0.00133 -0.00201 0.00712 D22 2.22857 -0.00006 -0.00044 -0.00190 -0.00233 2.22623 D23 2.07262 -0.00004 -0.00156 -0.00120 -0.00276 2.06986 D24 -2.21403 -0.00007 -0.00222 -0.00166 -0.00388 -2.21791 D25 0.00541 -0.00007 -0.00198 -0.00222 -0.00420 0.00120 D26 2.49416 -0.00004 -0.02183 -0.00541 -0.02725 2.46692 D27 -0.70790 -0.00003 -0.02167 -0.00486 -0.02653 -0.73443 D28 -1.51248 0.00000 -0.02284 -0.00521 -0.02805 -1.54054 D29 1.56864 0.00001 -0.02268 -0.00466 -0.02734 1.54130 D30 0.74503 0.00001 -0.02149 -0.00495 -0.02644 0.71859 D31 -2.45703 0.00002 -0.02133 -0.00440 -0.02573 -2.48275 D32 2.51439 0.00002 0.01281 0.00409 0.01691 2.53130 D33 -0.57746 -0.00006 0.01148 0.00480 0.01628 -0.56118 D34 -2.01955 0.00006 0.01250 0.00475 0.01725 -2.00231 D35 1.17178 -0.00001 0.01116 0.00546 0.01662 1.18841 D36 0.23538 0.00003 0.01337 0.00393 0.01730 0.25268 D37 -2.85647 -0.00004 0.01204 0.00464 0.01668 -2.83979 D38 -3.11421 -0.00001 -0.00028 -0.00048 -0.00076 -3.11497 D39 -0.02779 0.00000 -0.00001 0.00003 0.00001 -0.02778 D40 -3.08749 0.00004 0.00295 0.00041 0.00336 -3.08414 D41 0.10134 -0.00003 0.00167 0.00108 0.00275 0.10409 D42 3.08606 -0.00001 -0.00308 -0.00204 -0.00512 3.08095 D43 -1.12061 -0.00002 -0.00321 -0.00207 -0.00529 -1.12589 D44 1.00376 -0.00002 -0.00316 -0.00207 -0.00523 0.99853 D45 -3.09362 0.00006 0.01189 0.00717 0.01906 -3.07456 D46 -1.00878 0.00007 0.01228 0.00740 0.01968 -0.98910 D47 1.11463 0.00006 0.01225 0.00727 0.01952 1.13415 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.086587 0.001800 NO RMS Displacement 0.022319 0.001200 NO Predicted change in Energy=-2.465380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.748580 1.433846 -0.998773 2 1 0 -2.729225 1.071748 -0.799951 3 6 0 -1.055516 2.563719 -0.789569 4 1 0 -1.220298 3.516706 -0.343928 5 6 0 0.222556 2.040575 -1.443715 6 1 0 0.486656 2.556872 -2.394144 7 6 0 -0.592231 0.709262 -1.686071 8 1 0 -0.760056 0.505821 -2.767452 9 6 0 1.454248 1.975986 -0.583558 10 6 0 -0.099537 -0.562547 -1.043818 11 8 0 2.320863 1.137562 -0.547718 12 8 0 0.315475 -1.543681 -1.610625 13 8 0 1.517656 3.124163 0.175575 14 8 0 -0.236467 -0.503346 0.322603 15 6 0 2.669294 3.258027 1.052420 16 1 0 2.523526 4.253774 1.484012 17 1 0 2.637809 2.472325 1.813715 18 1 0 3.591835 3.194003 0.466703 19 6 0 0.272907 -1.643262 1.069806 20 1 0 -0.010602 -1.397456 2.097911 21 1 0 -0.204235 -2.562686 0.716942 22 1 0 1.360098 -1.694991 0.944129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064101 0.000000 3 C 1.341908 2.242184 0.000000 4 H 2.246377 2.909061 1.064863 0.000000 5 C 2.109851 3.172707 1.528088 2.338872 0.000000 6 H 2.864354 3.884448 2.225534 2.835200 1.113385 7 C 1.527921 2.341655 2.111246 3.174517 1.579560 8 H 2.228595 2.840591 2.869541 3.892393 2.252394 9 C 3.274817 4.285548 2.585883 3.095875 1.503698 10 C 2.589779 3.105745 3.279036 4.287920 2.653282 11 O 4.105070 5.056811 3.673194 4.271028 2.453800 12 O 3.674283 4.094858 4.407322 5.437890 3.589344 13 O 3.860643 4.816644 2.804784 2.814315 2.339561 14 O 2.790203 3.155137 3.363726 4.192016 3.130833 15 C 5.201215 6.111882 4.212980 4.140728 3.701271 16 H 5.689210 6.552341 4.564537 4.230940 4.331778 17 H 5.313091 6.131714 4.519523 4.542152 4.078076 18 H 5.810835 6.787059 4.855239 4.890591 4.041303 19 C 4.223035 4.458707 4.787554 5.554599 4.459930 20 H 4.541617 4.678192 5.012015 5.619157 4.941410 21 H 4.615294 4.678209 5.410571 6.254345 5.102999 22 H 4.819582 5.236337 5.193988 5.956452 4.577145 6 7 8 9 10 6 H 0.000000 7 C 2.253669 0.000000 8 H 2.429086 1.113076 0.000000 9 C 2.133515 2.647301 3.440047 0.000000 10 C 3.449315 1.507559 2.132747 3.011683 0.000000 11 O 2.964463 3.156803 3.849464 1.206342 2.999136 12 O 4.178246 2.430098 2.587561 3.839236 1.206702 13 O 2.826347 3.707977 4.550285 1.377902 4.206430 14 O 4.155544 2.373132 3.292568 3.134762 1.374540 15 C 4.139363 4.963172 5.824646 2.407568 5.163082 16 H 4.697703 5.685150 6.550115 3.256765 6.038818 17 H 4.726593 5.078390 6.033217 2.719206 4.986883 18 H 4.269954 5.321163 6.051862 2.675049 5.479011 19 C 5.448463 3.725277 4.517756 4.150679 2.402928 20 H 6.005208 4.369790 5.277868 4.551502 3.251990 21 H 6.030427 4.078069 4.676074 5.004139 2.666794 22 H 5.475883 4.063246 4.807749 3.977281 2.713834 11 12 13 14 15 11 O 0.000000 12 O 3.512893 0.000000 13 O 2.261609 5.140479 0.000000 14 O 3.160692 2.263694 4.032044 0.000000 15 C 2.679219 5.974000 1.453632 4.808742 0.000000 16 H 3.725557 6.932731 1.999951 5.621087 1.095004 17 H 2.731009 5.766077 2.088812 4.397669 1.094481 18 H 2.621711 6.123355 2.095674 5.324194 1.094643 19 C 3.813592 2.682618 5.007732 1.455054 5.455786 20 H 4.342970 3.725714 5.145481 2.000541 5.472514 21 H 4.654816 2.593460 5.966425 2.097003 6.500031 22 H 3.342459 2.764217 4.882596 2.086944 5.124266 16 17 18 19 20 16 H 0.000000 17 H 1.815303 0.000000 18 H 1.816402 1.801507 0.000000 19 C 6.325494 4.804603 5.897300 0.000000 20 H 6.223751 4.697877 6.059693 1.094439 0.000000 21 H 7.381951 5.884850 6.900162 1.094312 1.817232 22 H 6.085462 4.444688 5.395447 1.095653 1.816193 21 22 21 H 0.000000 22 H 1.803232 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 0.736419 2.091499 -0.779239 2 1 0 1.472210 2.506601 -1.426243 3 6 0 -0.602938 2.031363 -0.722468 4 1 0 -1.430870 2.368243 -1.301238 5 6 0 -0.629546 1.223155 0.574122 6 1 0 -1.041439 1.781231 1.445054 7 6 0 0.947050 1.290541 0.504756 8 1 0 1.383522 1.878964 1.342722 9 6 0 -1.288204 -0.127712 0.524767 10 6 0 1.717793 -0.000086 0.390860 11 8 0 -0.965858 -1.157646 1.063829 12 8 0 2.474714 -0.463418 1.208493 13 8 0 -2.444342 -0.023169 -0.217546 14 8 0 1.500064 -0.591678 -0.830604 15 6 0 -3.241441 -1.231701 -0.348422 16 1 0 -4.113029 -0.880489 -0.910576 17 1 0 -2.671025 -1.983165 -0.903234 18 1 0 -3.514476 -1.606071 0.643316 19 6 0 2.130666 -1.886231 -1.039545 20 1 0 1.875265 -2.108063 -2.080390 21 1 0 3.211038 -1.802811 -0.886713 22 1 0 1.693387 -2.612122 -0.345050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3283137 0.7482130 0.6016784 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 430.7168268432 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002814 0.001112 -0.001310 Ang= -0.38 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) = -0.205561314072 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9948 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 -0.000016882 0.000080114 -0.000035564 2 1 0.000023243 -0.000009639 0.000060451 3 6 -0.000149419 0.000045497 0.000065841 4 1 -0.000006321 -0.000023082 -0.000020133 5 6 0.000055110 0.000098231 -0.000498461 6 1 -0.000012322 -0.000122297 0.000172893 7 6 0.000132990 -0.000205388 0.000266055 8 1 0.000031596 0.000119159 -0.000015229 9 6 -0.000042202 0.000203580 0.000202087 10 6 -0.000083183 -0.000006217 -0.000114443 11 8 0.000021753 -0.000096507 -0.000045731 12 8 -0.000004957 -0.000005556 0.000013582 13 8 -0.000019903 -0.000126874 -0.000029133 14 8 0.000132353 0.000035053 0.000037889 15 6 0.000023719 0.000009639 -0.000009099 16 1 -0.000005168 0.000008710 -0.000007763 17 1 -0.000014951 -0.000005061 0.000005403 18 1 0.000006494 -0.000012306 -0.000004434 19 6 -0.000049416 0.000033592 -0.000022209 20 1 -0.000039749 -0.000016236 -0.000001542 21 1 0.000019214 -0.000038529 -0.000014017 22 1 -0.000002000 0.000034115 -0.000006443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498461 RMS 0.000099888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207222 RMS 0.000043612 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 16 17 18 19 20 21 DE= -4.03D-06 DEPred=-2.47D-06 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 5.0454D+00 2.5776D-01 Trust test= 1.64D+00 RLast= 8.59D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00025 0.00245 0.00576 0.01292 0.01296 Eigenvalues --- 0.01309 0.01577 0.01815 0.02811 0.03539 Eigenvalues --- 0.03850 0.03925 0.04331 0.05001 0.05511 Eigenvalues --- 0.07641 0.07885 0.09873 0.10390 0.10465 Eigenvalues --- 0.11021 0.11039 0.13217 0.14963 0.15845 Eigenvalues --- 0.15983 0.16001 0.16016 0.16060 0.16135 Eigenvalues --- 0.16210 0.20604 0.21519 0.23436 0.24991 Eigenvalues --- 0.25029 0.25141 0.25835 0.28581 0.29057 Eigenvalues --- 0.33984 0.36003 0.37089 0.37128 0.37227 Eigenvalues --- 0.37230 0.37231 0.37232 0.37260 0.37267 Eigenvalues --- 0.37961 0.40887 0.41003 0.41243 0.45547 Eigenvalues --- 0.46199 0.51911 0.59312 0.81008 0.84672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.50389112D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.14562 -1.32527 -0.00765 0.24163 -0.05433 Iteration 1 RMS(Cart)= 0.02255521 RMS(Int)= 0.00035184 Iteration 2 RMS(Cart)= 0.00037515 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01086 -0.00001 0.00020 -0.00002 0.00017 2.01103 R2 2.53584 -0.00005 -0.00002 0.00004 0.00001 2.53585 R3 2.88735 0.00008 -0.00042 0.00006 -0.00036 2.88699 R4 2.01230 -0.00003 0.00011 -0.00008 0.00002 2.01232 R5 2.88767 0.00011 0.00046 0.00011 0.00057 2.88824 R6 2.10399 -0.00021 -0.00005 -0.00032 -0.00037 2.10363 R7 2.98494 -0.00007 -0.00029 0.00012 -0.00016 2.98477 R8 2.84158 0.00004 -0.00022 0.00029 0.00007 2.84165 R9 2.10341 -0.00001 0.00022 0.00004 0.00026 2.10367 R10 2.84887 -0.00009 -0.00029 -0.00004 -0.00033 2.84854 R11 2.27966 0.00008 -0.00007 0.00000 -0.00007 2.27958 R12 2.60386 -0.00013 0.00065 -0.00022 0.00042 2.60428 R13 2.28034 0.00000 0.00005 -0.00005 0.00000 2.28033 R14 2.59750 -0.00001 0.00033 -0.00028 0.00005 2.59755 R15 2.74697 0.00000 -0.00011 -0.00011 -0.00022 2.74675 R16 2.74965 -0.00006 -0.00001 -0.00022 -0.00023 2.74943 R17 2.06926 0.00001 0.00015 -0.00005 0.00011 2.06936 R18 2.06827 0.00001 0.00010 -0.00005 0.00005 2.06832 R19 2.06858 0.00001 0.00018 -0.00003 0.00015 2.06873 R20 2.06819 0.00001 0.00016 -0.00009 0.00006 2.06826 R21 2.06795 0.00003 0.00026 0.00001 0.00027 2.06822 R22 2.07048 0.00000 0.00004 -0.00003 0.00001 2.07049 A1 2.39404 -0.00002 -0.00016 -0.00006 -0.00022 2.39382 A2 2.23971 0.00000 0.00009 0.00001 0.00010 2.23980 A3 1.64943 0.00003 0.00008 0.00005 0.00013 1.64955 A4 2.40216 0.00001 -0.00023 0.00012 -0.00011 2.40205 A5 1.64785 -0.00004 -0.00017 -0.00002 -0.00019 1.64766 A6 2.23313 0.00003 0.00039 -0.00010 0.00029 2.23342 A7 1.98785 0.00001 0.00114 0.00007 0.00120 1.98905 A8 1.49351 0.00002 -0.00014 0.00000 -0.00014 1.49337 A9 2.04308 -0.00002 -0.00238 -0.00049 -0.00287 2.04021 A10 1.96299 0.00002 0.00009 0.00027 0.00035 1.96335 A11 1.89012 0.00004 0.00041 0.00034 0.00075 1.89087 A12 2.06472 -0.00008 0.00084 -0.00026 0.00058 2.06530 A13 1.49239 -0.00001 0.00024 -0.00003 0.00021 1.49260 A14 1.99279 -0.00001 -0.00129 -0.00006 -0.00135 1.99144 A15 2.04404 0.00002 0.00130 0.00039 0.00169 2.04572 A16 1.96155 -0.00007 0.00022 -0.00046 -0.00024 1.96131 A17 2.06814 0.00005 -0.00087 0.00015 -0.00072 2.06742 A18 1.88491 0.00001 0.00029 -0.00003 0.00026 1.88517 A19 2.25917 -0.00013 0.00138 0.00011 0.00149 2.26066 A20 1.89341 0.00009 -0.00070 -0.00016 -0.00086 1.89256 A21 2.12906 0.00004 -0.00063 0.00003 -0.00060 2.12846 A22 2.21207 0.00002 0.00059 -0.00007 0.00052 2.21259 A23 1.93330 -0.00001 -0.00052 -0.00007 -0.00060 1.93270 A24 2.13675 -0.00001 -0.00004 0.00012 0.00008 2.13683 A25 2.03255 -0.00002 -0.00007 -0.00011 -0.00018 2.03237 A26 2.02848 -0.00004 0.00038 -0.00036 0.00003 2.02851 A27 1.78854 -0.00001 0.00013 -0.00008 0.00006 1.78860 A28 1.90782 -0.00002 -0.00010 -0.00027 -0.00036 1.90746 A29 1.91722 0.00000 0.00049 0.00002 0.00052 1.91774 A30 1.95499 0.00001 -0.00017 0.00011 -0.00006 1.95494 A31 1.95657 0.00001 -0.00016 0.00010 -0.00006 1.95651 A32 1.93312 0.00001 -0.00016 0.00008 -0.00008 1.93304 A33 1.78827 0.00000 0.00018 0.00004 0.00022 1.78849 A34 1.91770 0.00004 0.00119 0.00037 0.00156 1.91926 A35 1.90229 -0.00006 -0.00123 -0.00068 -0.00191 1.90037 A36 1.95915 -0.00001 -0.00012 0.00004 -0.00008 1.95906 A37 1.95563 0.00003 0.00010 0.00016 0.00027 1.95589 A38 1.93478 0.00000 -0.00011 0.00006 -0.00006 1.93472 D1 0.00805 0.00001 0.00198 -0.00004 0.00194 0.00999 D2 3.13976 0.00000 0.00077 -0.00029 0.00048 3.14024 D3 -3.12893 0.00002 0.00078 -0.00016 0.00062 -3.12831 D4 0.00278 0.00002 -0.00043 -0.00041 -0.00084 0.00194 D5 -3.14029 -0.00001 -0.00062 0.00029 -0.00033 -3.14062 D6 1.17849 0.00007 -0.00084 0.00081 -0.00003 1.17846 D7 -1.04887 0.00005 -0.00123 0.00053 -0.00069 -1.04957 D8 -0.00269 -0.00002 0.00042 0.00039 0.00081 -0.00188 D9 -1.96709 0.00006 0.00020 0.00091 0.00111 -1.96598 D10 2.08873 0.00003 -0.00019 0.00063 0.00045 2.08917 D11 1.96331 0.00001 0.00056 0.00069 0.00125 1.96457 D12 -0.00269 -0.00002 0.00042 0.00039 0.00081 -0.00188 D13 -2.09063 0.00007 0.00002 0.00079 0.00080 -2.08983 D14 -1.18672 0.00001 -0.00048 0.00048 0.00000 -1.18672 D15 3.13046 -0.00002 -0.00062 0.00018 -0.00044 3.13002 D16 1.04252 0.00006 -0.00102 0.00058 -0.00045 1.04207 D17 0.00236 0.00002 -0.00037 -0.00034 -0.00071 0.00165 D18 1.99778 0.00000 -0.00165 -0.00047 -0.00211 1.99566 D19 -2.06629 -0.00001 -0.00182 -0.00081 -0.00264 -2.06893 D20 -1.98830 -0.00001 -0.00155 -0.00044 -0.00199 -1.99029 D21 0.00712 -0.00003 -0.00283 -0.00056 -0.00339 0.00372 D22 2.22623 -0.00004 -0.00301 -0.00091 -0.00392 2.22232 D23 2.06986 -0.00001 -0.00302 -0.00096 -0.00398 2.06587 D24 -2.21791 -0.00003 -0.00430 -0.00109 -0.00539 -2.22330 D25 0.00120 -0.00003 -0.00448 -0.00143 -0.00591 -0.00470 D26 2.46692 -0.00003 -0.01986 -0.00551 -0.02537 2.44154 D27 -0.73443 -0.00002 -0.01882 -0.00597 -0.02480 -0.75922 D28 -1.54054 0.00001 -0.01992 -0.00552 -0.02545 -1.56599 D29 1.54130 0.00002 -0.01889 -0.00599 -0.02487 1.51643 D30 0.71859 0.00001 -0.01867 -0.00504 -0.02371 0.69488 D31 -2.48275 0.00001 -0.01764 -0.00550 -0.02314 -2.50589 D32 2.53130 -0.00001 0.01394 0.00197 0.01591 2.54721 D33 -0.56118 -0.00001 0.01337 0.00251 0.01588 -0.54529 D34 -2.00231 0.00002 0.01455 0.00228 0.01683 -1.98548 D35 1.18841 0.00002 0.01398 0.00282 0.01680 1.20521 D36 0.25268 -0.00002 0.01438 0.00174 0.01612 0.26880 D37 -2.83979 -0.00002 0.01381 0.00228 0.01609 -2.82370 D38 -3.11497 0.00000 -0.00082 0.00000 -0.00082 -3.11579 D39 -0.02778 0.00000 0.00021 -0.00042 -0.00021 -0.02798 D40 -3.08414 0.00000 0.00291 0.00055 0.00346 -3.08068 D41 0.10409 0.00000 0.00234 0.00107 0.00341 0.10750 D42 3.08095 -0.00001 -0.00459 -0.00240 -0.00699 3.07396 D43 -1.12589 -0.00002 -0.00476 -0.00243 -0.00719 -1.13308 D44 0.99853 -0.00002 -0.00470 -0.00248 -0.00719 0.99135 D45 -3.07456 0.00006 0.01699 0.00822 0.02521 -3.04935 D46 -0.98910 0.00006 0.01749 0.00845 0.02594 -0.96315 D47 1.13415 0.00005 0.01732 0.00831 0.02563 1.15979 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.090681 0.001800 NO RMS Displacement 0.022585 0.001200 NO Predicted change in Energy=-1.979391D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.748548 1.431973 -0.992251 2 1 0 -2.729148 1.069208 -0.793932 3 6 0 -1.056155 2.561959 -0.781396 4 1 0 -1.221210 3.513713 -0.333198 5 6 0 0.222191 2.040358 -1.436946 6 1 0 0.487428 2.558265 -2.385953 7 6 0 -0.592572 0.709649 -1.682126 8 1 0 -0.762283 0.509916 -2.764047 9 6 0 1.451740 1.975561 -0.573679 10 6 0 -0.097078 -0.563548 -1.045207 11 8 0 2.307620 1.127235 -0.519069 12 8 0 0.332637 -1.536591 -1.614995 13 8 0 1.528367 3.137397 0.163542 14 8 0 -0.250739 -0.516617 0.319936 15 6 0 2.679500 3.272789 1.040626 16 1 0 2.549951 4.281327 1.447108 17 1 0 2.631591 2.506773 1.820928 18 1 0 3.602867 3.178124 0.460236 19 6 0 0.262899 -1.656322 1.064304 20 1 0 -0.058588 -1.435122 2.086844 21 1 0 -0.178706 -2.581966 0.682212 22 1 0 1.354414 -1.677659 0.971558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064193 0.000000 3 C 1.341915 2.242180 0.000000 4 H 2.246348 2.908910 1.064876 0.000000 5 C 2.109904 3.172853 1.528392 2.339325 0.000000 6 H 2.865402 3.885638 2.226492 2.836570 1.113190 7 C 1.527729 2.341608 2.111226 3.174519 1.579474 8 H 2.227593 2.839493 2.868475 3.891329 2.252252 9 C 3.273000 4.283668 2.583901 3.093284 1.503736 10 C 2.590802 3.107543 3.279972 4.288902 2.652492 11 O 4.095029 5.044596 3.666364 4.264090 2.454650 12 O 3.678520 4.103518 4.407010 5.437188 3.583079 13 O 3.870724 4.829141 2.811368 2.819315 2.339050 14 O 2.786085 3.146117 3.367382 4.196661 3.138219 15 C 5.208532 6.121670 4.216653 4.142580 3.700760 16 H 5.704943 6.573344 4.574544 4.240326 4.331071 17 H 5.315523 6.135275 4.513823 4.527500 4.078786 18 H 5.813468 6.790794 4.860843 4.900396 4.040147 19 C 4.220534 4.453527 4.789615 5.557415 4.463558 20 H 4.533986 4.658587 5.019820 5.630209 4.957307 21 H 4.623844 4.691996 5.419597 6.266991 5.100728 22 H 4.811936 5.228548 5.182476 5.940250 4.572359 6 7 8 9 10 6 H 0.000000 7 C 2.253698 0.000000 8 H 2.429087 1.113216 0.000000 9 C 2.133959 2.647716 3.442052 0.000000 10 C 3.447457 1.507385 2.132893 3.011353 0.000000 11 O 2.974256 3.152490 3.852961 1.206304 2.986325 12 O 4.169673 2.430249 2.589857 3.830396 1.206701 13 O 2.814049 3.714678 4.552089 1.378126 4.219021 14 O 4.161926 2.372515 3.290349 3.147687 1.374564 15 C 4.130032 4.968855 5.827081 2.407525 5.174704 16 H 4.681377 5.694246 6.551966 3.256716 6.057326 17 H 4.722068 5.088837 6.043824 2.721833 5.008715 18 H 4.265088 5.318345 6.047303 2.672543 5.473213 19 C 5.451370 3.724584 4.516621 4.157752 2.402868 20 H 6.020896 4.369246 5.273472 4.581727 3.251287 21 H 6.023234 4.073832 4.666584 5.000667 2.657941 22 H 5.474267 4.065960 4.818780 3.967775 2.723126 11 12 13 14 15 11 O 0.000000 12 O 3.492503 0.000000 13 O 2.261403 5.141899 0.000000 14 O 3.154581 2.263765 4.067125 0.000000 15 C 2.678497 5.974129 1.453518 4.844099 0.000000 16 H 3.724630 6.938379 1.999937 5.668743 1.095060 17 H 2.735629 5.782693 2.088472 4.438659 1.094507 18 H 2.615884 6.101600 2.096005 5.340513 1.094724 19 C 3.799493 2.682879 5.039100 1.454935 5.489687 20 H 4.353780 3.723838 5.208210 2.000634 5.545820 21 H 4.624183 2.575159 5.991180 2.098118 6.525026 22 H 3.316323 2.784634 4.885480 2.085461 5.125189 16 17 18 19 20 16 H 0.000000 17 H 1.815336 0.000000 18 H 1.816481 1.801547 0.000000 19 C 6.374388 4.849180 5.906959 0.000000 20 H 6.315973 4.779781 6.110167 1.094473 0.000000 21 H 7.425323 5.923657 6.894071 1.094452 1.817326 22 H 6.096307 4.456689 5.375465 1.095656 1.816387 21 22 21 H 0.000000 22 H 1.803317 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 0.732569 2.093642 -0.772516 2 1 0 1.468937 2.513489 -1.415941 3 6 0 -0.606775 2.029402 -0.719921 4 1 0 -1.433890 2.364977 -1.300637 5 6 0 -0.634559 1.216584 0.574118 6 1 0 -1.051473 1.768876 1.446098 7 6 0 0.941892 1.290163 0.509889 8 1 0 1.373205 1.879343 1.350178 9 6 0 -1.288919 -0.135974 0.513925 10 6 0 1.717010 0.002225 0.397572 11 8 0 -0.954237 -1.174335 1.028669 12 8 0 2.460493 -0.467816 1.223660 13 8 0 -2.458531 -0.022608 -0.206065 14 8 0 1.521422 -0.577743 -0.833204 15 6 0 -3.253371 -1.231672 -0.344299 16 1 0 -4.139470 -0.872575 -0.878186 17 1 0 -2.692799 -1.968040 -0.928651 18 1 0 -3.501564 -1.629121 0.645072 19 6 0 2.154079 -1.871130 -1.042319 20 1 0 1.940829 -2.070810 -2.097082 21 1 0 3.227814 -1.798490 -0.843214 22 1 0 1.683683 -2.607069 -0.380817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3331373 0.7453765 0.5997794 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 430.6315546535 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002568 0.001061 -0.001379 Ang= -0.36 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) = -0.205565084129 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9948 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 -0.000116284 0.000152969 -0.000021688 2 1 0.000065097 -0.000021196 0.000084706 3 6 -0.000081416 -0.000032631 0.000055848 4 1 0.000011126 -0.000014660 -0.000083040 5 6 -0.000032074 0.000177806 -0.000302013 6 1 -0.000043317 -0.000075077 0.000157890 7 6 0.000098834 -0.000230147 0.000089651 8 1 0.000091723 0.000090948 0.000010400 9 6 0.000061337 0.000186612 0.000159393 10 6 0.000033896 -0.000033008 -0.000013117 11 8 -0.000003818 -0.000093227 -0.000053718 12 8 -0.000064045 -0.000004999 -0.000038793 13 8 -0.000078002 -0.000158075 -0.000078569 14 8 0.000060129 0.000075000 -0.000012608 15 6 0.000074606 0.000039713 0.000051118 16 1 0.000000421 -0.000011320 -0.000018509 17 1 -0.000013615 0.000005334 -0.000007381 18 1 -0.000016066 -0.000009444 0.000002237 19 6 -0.000056202 -0.000025350 0.000045865 20 1 -0.000012691 -0.000030907 -0.000022964 21 1 0.000026301 -0.000020007 -0.000002726 22 1 -0.000005939 0.000031662 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302013 RMS 0.000083664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179853 RMS 0.000042914 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 16 17 18 19 20 21 22 DE= -3.77D-06 DEPred=-1.98D-06 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 8.67D-02 DXNew= 5.0454D+00 2.6009D-01 Trust test= 1.90D+00 RLast= 8.67D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00021 0.00234 0.00362 0.01292 0.01298 Eigenvalues --- 0.01311 0.01532 0.01790 0.02837 0.03550 Eigenvalues --- 0.03858 0.03949 0.04593 0.05312 0.05450 Eigenvalues --- 0.07566 0.07929 0.09636 0.10389 0.10467 Eigenvalues --- 0.11019 0.11071 0.13225 0.14988 0.15774 Eigenvalues --- 0.15986 0.16002 0.16019 0.16073 0.16219 Eigenvalues --- 0.16260 0.20445 0.21623 0.23062 0.24994 Eigenvalues --- 0.25042 0.25684 0.25895 0.28176 0.29064 Eigenvalues --- 0.33576 0.36107 0.37066 0.37101 0.37227 Eigenvalues --- 0.37230 0.37231 0.37233 0.37259 0.37268 Eigenvalues --- 0.38198 0.40829 0.41000 0.41635 0.45967 Eigenvalues --- 0.47586 0.51476 0.59220 0.80927 0.84851 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.16142493D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.54486 -1.91704 -0.29539 0.87250 -0.20492 Iteration 1 RMS(Cart)= 0.02173341 RMS(Int)= 0.00038704 Iteration 2 RMS(Cart)= 0.00040477 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01103 -0.00004 0.00008 -0.00003 0.00005 2.01108 R2 2.53585 -0.00006 -0.00001 -0.00009 -0.00010 2.53575 R3 2.88699 0.00013 -0.00015 0.00000 -0.00015 2.88684 R4 2.01232 -0.00005 -0.00012 -0.00002 -0.00014 2.01218 R5 2.88824 0.00002 0.00060 -0.00009 0.00051 2.88876 R6 2.10363 -0.00018 -0.00082 -0.00007 -0.00089 2.10274 R7 2.98477 -0.00001 -0.00002 0.00001 -0.00001 2.98476 R8 2.84165 0.00005 0.00027 -0.00003 0.00025 2.84190 R9 2.10367 -0.00004 0.00036 -0.00006 0.00030 2.10398 R10 2.84854 -0.00002 -0.00043 -0.00001 -0.00045 2.84810 R11 2.27958 0.00006 0.00014 -0.00012 0.00001 2.27960 R12 2.60428 -0.00014 -0.00003 -0.00009 -0.00011 2.60417 R13 2.28033 0.00000 0.00001 0.00005 0.00006 2.28039 R14 2.59755 0.00001 0.00005 0.00004 0.00009 2.59764 R15 2.74675 0.00005 -0.00007 0.00013 0.00007 2.74682 R16 2.74943 0.00003 -0.00021 0.00022 0.00001 2.74944 R17 2.06936 -0.00002 0.00007 -0.00003 0.00003 2.06940 R18 2.06832 -0.00001 0.00003 -0.00003 0.00000 2.06832 R19 2.06873 -0.00001 0.00010 0.00001 0.00010 2.06883 R20 2.06826 -0.00002 0.00001 -0.00005 -0.00004 2.06822 R21 2.06822 0.00001 0.00026 0.00005 0.00032 2.06853 R22 2.07049 -0.00001 -0.00001 0.00000 -0.00001 2.07048 A1 2.39382 -0.00001 -0.00036 0.00013 -0.00023 2.39359 A2 2.23980 0.00000 0.00018 -0.00009 0.00008 2.23989 A3 1.64955 0.00001 0.00018 -0.00003 0.00015 1.64970 A4 2.40205 0.00002 -0.00007 0.00014 0.00007 2.40212 A5 1.64766 0.00001 -0.00020 0.00007 -0.00013 1.64753 A6 2.23342 -0.00003 0.00025 -0.00020 0.00004 2.23347 A7 1.98905 -0.00001 0.00125 -0.00004 0.00121 1.99026 A8 1.49337 0.00003 -0.00008 -0.00003 -0.00012 1.49326 A9 2.04021 0.00001 -0.00235 -0.00007 -0.00243 2.03778 A10 1.96335 0.00001 0.00048 0.00018 0.00066 1.96401 A11 1.89087 0.00003 0.00076 0.00014 0.00091 1.89177 A12 2.06530 -0.00008 -0.00019 -0.00022 -0.00041 2.06489 A13 1.49260 -0.00005 0.00010 0.00000 0.00010 1.49269 A14 1.99144 0.00002 -0.00112 -0.00005 -0.00118 1.99027 A15 2.04572 0.00002 0.00199 -0.00012 0.00186 2.04759 A16 1.96131 -0.00006 -0.00131 -0.00019 -0.00150 1.95982 A17 2.06742 0.00009 0.00020 0.00029 0.00050 2.06791 A18 1.88517 -0.00002 0.00002 0.00005 0.00007 1.88524 A19 2.26066 -0.00012 0.00040 0.00016 0.00056 2.26122 A20 1.89256 0.00003 -0.00031 -0.00018 -0.00049 1.89207 A21 2.12846 0.00009 -0.00010 0.00008 -0.00002 2.12844 A22 2.21259 -0.00005 0.00015 -0.00010 0.00005 2.21264 A23 1.93270 0.00000 -0.00035 -0.00014 -0.00050 1.93220 A24 2.13683 0.00005 0.00017 0.00022 0.00038 2.13722 A25 2.03237 0.00004 -0.00001 0.00013 0.00012 2.03249 A26 2.02851 0.00000 -0.00005 0.00038 0.00033 2.02884 A27 1.78860 -0.00001 0.00000 0.00002 0.00002 1.78862 A28 1.90746 -0.00002 -0.00043 -0.00017 -0.00059 1.90686 A29 1.91774 -0.00001 0.00040 0.00015 0.00055 1.91829 A30 1.95494 0.00001 0.00002 0.00001 0.00003 1.95496 A31 1.95651 0.00001 0.00003 -0.00002 0.00001 1.95652 A32 1.93304 0.00001 -0.00002 0.00001 -0.00001 1.93303 A33 1.78849 0.00003 0.00030 0.00027 0.00057 1.78906 A34 1.91926 0.00004 0.00157 0.00045 0.00202 1.92128 A35 1.90037 -0.00005 -0.00194 -0.00054 -0.00248 1.89789 A36 1.95906 -0.00001 -0.00016 -0.00007 -0.00023 1.95883 A37 1.95589 0.00001 0.00034 -0.00005 0.00028 1.95618 A38 1.93472 0.00000 -0.00011 -0.00004 -0.00015 1.93458 D1 0.00999 -0.00001 0.00147 -0.00138 0.00009 0.01008 D2 3.14024 0.00000 -0.00039 -0.00064 -0.00103 3.13921 D3 -3.12831 0.00000 0.00052 -0.00079 -0.00027 -3.12858 D4 0.00194 0.00001 -0.00134 -0.00004 -0.00139 0.00055 D5 -3.14062 0.00000 0.00048 0.00056 0.00103 -3.13958 D6 1.17846 0.00008 0.00199 0.00077 0.00276 1.18122 D7 -1.04957 0.00008 0.00117 0.00087 0.00204 -1.04753 D8 -0.00188 -0.00001 0.00130 0.00004 0.00134 -0.00054 D9 -1.96598 0.00007 0.00281 0.00026 0.00307 -1.96292 D10 2.08917 0.00007 0.00199 0.00035 0.00234 2.09152 D11 1.96457 0.00002 0.00192 0.00022 0.00214 1.96671 D12 -0.00188 -0.00001 0.00130 0.00004 0.00134 -0.00054 D13 -2.08983 0.00006 0.00202 0.00033 0.00235 -2.08748 D14 -1.18672 0.00003 0.00032 0.00086 0.00119 -1.18553 D15 3.13002 0.00000 -0.00029 0.00068 0.00039 3.13041 D16 1.04207 0.00007 0.00043 0.00096 0.00139 1.04347 D17 0.00165 0.00001 -0.00114 -0.00004 -0.00118 0.00047 D18 1.99566 0.00000 -0.00245 -0.00012 -0.00256 1.99310 D19 -2.06893 0.00000 -0.00354 0.00005 -0.00349 -2.07242 D20 -1.99029 0.00001 -0.00251 0.00000 -0.00252 -1.99280 D21 0.00372 0.00000 -0.00382 -0.00008 -0.00390 -0.00018 D22 2.22232 0.00000 -0.00491 0.00008 -0.00483 2.21749 D23 2.06587 0.00002 -0.00395 -0.00018 -0.00413 2.06174 D24 -2.22330 0.00001 -0.00525 -0.00026 -0.00551 -2.22881 D25 -0.00470 0.00001 -0.00634 -0.00010 -0.00644 -0.01115 D26 2.44154 -0.00001 -0.01902 -0.00258 -0.02159 2.41995 D27 -0.75922 0.00000 -0.01907 -0.00147 -0.02054 -0.77976 D28 -1.56599 0.00001 -0.01856 -0.00256 -0.02112 -1.58711 D29 1.51643 0.00002 -0.01862 -0.00145 -0.02007 1.49637 D30 0.69488 -0.00001 -0.01729 -0.00236 -0.01965 0.67523 D31 -2.50589 0.00001 -0.01734 -0.00125 -0.01859 -2.52448 D32 2.54721 -0.00003 0.00951 0.00163 0.01114 2.55836 D33 -0.54529 0.00003 0.01024 0.00225 0.01249 -0.53280 D34 -1.98548 -0.00002 0.01105 0.00173 0.01278 -1.97270 D35 1.20521 0.00003 0.01178 0.00235 0.01413 1.21934 D36 0.26880 -0.00005 0.00937 0.00177 0.01113 0.27993 D37 -2.82370 0.00001 0.01010 0.00238 0.01248 -2.81122 D38 -3.11579 0.00000 -0.00079 -0.00031 -0.00110 -3.11689 D39 -0.02798 0.00000 -0.00082 0.00071 -0.00011 -0.02810 D40 -3.08068 -0.00003 0.00240 0.00047 0.00286 -3.07781 D41 0.10750 0.00002 0.00309 0.00106 0.00416 0.11165 D42 3.07396 -0.00002 -0.00719 -0.00239 -0.00958 3.06438 D43 -1.13308 -0.00001 -0.00735 -0.00245 -0.00980 -1.14288 D44 0.99135 -0.00002 -0.00741 -0.00244 -0.00985 0.98150 D45 -3.04935 0.00004 0.02533 0.00714 0.03247 -3.01689 D46 -0.96315 0.00006 0.02603 0.00741 0.03344 -0.92971 D47 1.15979 0.00004 0.02564 0.00730 0.03294 1.19273 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.089593 0.001800 NO RMS Displacement 0.021766 0.001200 NO Predicted change in Energy=-1.232414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.748403 1.431230 -0.985404 2 1 0 -2.728397 1.067643 -0.785458 3 6 0 -1.056848 2.561836 -0.775472 4 1 0 -1.222045 3.513274 -0.326833 5 6 0 0.221596 2.040831 -1.431938 6 1 0 0.487854 2.559016 -2.379957 7 6 0 -0.593169 0.710246 -1.677737 8 1 0 -0.764723 0.513984 -2.760167 9 6 0 1.449307 1.975657 -0.565857 10 6 0 -0.095454 -0.564404 -1.046040 11 8 0 2.295181 1.118498 -0.495421 12 8 0 0.344029 -1.531085 -1.619260 13 8 0 1.537676 3.148217 0.152726 14 8 0 -0.261553 -0.527961 0.318011 15 6 0 2.688146 3.284514 1.030599 16 1 0 2.574828 4.304539 1.412574 17 1 0 2.623713 2.538153 1.828557 18 1 0 3.611981 3.159922 0.456537 19 6 0 0.255572 -1.667790 1.059778 20 1 0 -0.105999 -1.474016 2.074445 21 1 0 -0.146837 -2.598481 0.647378 22 1 0 1.349722 -1.657401 1.003435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064219 0.000000 3 C 1.341860 2.242050 0.000000 4 H 2.246258 2.908701 1.064800 0.000000 5 C 2.109953 3.172931 1.528664 2.339539 0.000000 6 H 2.866623 3.887273 2.227215 2.837196 1.112722 7 C 1.527648 2.341600 2.111271 3.174490 1.579467 8 H 2.226825 2.839371 2.866715 3.889215 2.251285 9 C 3.270745 4.280879 2.582316 3.091523 1.503867 10 C 2.592002 3.108676 3.281899 4.291144 2.652675 11 O 4.085151 5.032200 3.660294 4.258433 2.455100 12 O 3.681761 4.109552 4.407544 5.437694 3.578920 13 O 3.878363 4.838218 2.817259 2.824766 2.338702 14 O 2.783531 3.138298 3.372690 4.203563 3.145543 15 C 5.213626 6.127929 4.220087 4.145424 3.700635 16 H 5.718088 6.590374 4.584062 4.250632 4.330510 17 H 5.315925 6.135190 4.508665 4.515132 4.080235 18 H 5.813888 6.791213 4.865544 4.909820 4.038986 19 C 4.219315 4.448771 4.793780 5.563224 4.468073 20 H 4.527762 4.638540 5.031325 5.646658 4.975559 21 H 4.633527 4.707222 5.429686 6.281617 5.097305 22 H 4.805570 5.220829 5.172818 5.926168 4.569532 6 7 8 9 10 6 H 0.000000 7 C 2.253813 0.000000 8 H 2.428100 1.113376 0.000000 9 C 2.134398 2.647498 3.442879 0.000000 10 C 3.446061 1.507147 2.132856 3.011440 0.000000 11 O 2.982113 3.147555 3.854546 1.206311 2.974975 12 O 4.162725 2.430088 2.591006 3.824727 1.206731 13 O 2.804241 3.719515 4.552491 1.378067 4.229386 14 O 4.167741 2.371947 3.288466 3.158539 1.374610 15 C 4.123048 4.972823 5.828212 2.407593 5.184113 16 H 4.667504 5.701330 6.552303 3.256482 6.073038 17 H 4.719525 5.097418 6.052698 2.725592 5.028224 18 H 4.262271 5.314068 6.041831 2.669257 5.465658 19 C 5.454505 3.724165 4.515875 4.164421 2.403154 20 H 6.038187 4.368890 5.268732 4.614154 3.250374 21 H 6.013932 4.068544 4.656242 4.994233 2.647221 22 H 5.474333 4.070535 4.832235 3.958751 2.735603 11 12 13 14 15 11 O 0.000000 12 O 3.477111 0.000000 13 O 2.261342 5.143986 0.000000 14 O 3.147918 2.264069 4.096196 0.000000 15 C 2.678579 5.975503 1.453554 4.872727 0.000000 16 H 3.724179 6.944278 1.999995 5.709306 1.095078 17 H 2.743033 5.800267 2.088077 4.472981 1.094507 18 H 2.609138 6.082269 2.096468 5.350134 1.094779 19 C 3.787090 2.683982 5.065615 1.454939 5.517571 20 H 4.369325 3.721457 5.268748 2.001069 5.616090 21 H 4.591882 2.553024 6.008894 2.099690 6.541684 22 H 3.293338 2.811743 4.883953 2.083662 5.120024 16 17 18 19 20 16 H 0.000000 17 H 1.815366 0.000000 18 H 1.816547 1.801585 0.000000 19 C 6.416552 4.887645 5.910684 0.000000 20 H 6.404420 4.858938 6.157465 1.094455 0.000000 21 H 7.459536 5.954506 6.879269 1.094620 1.817309 22 H 6.100247 4.461676 5.350095 1.095649 1.816540 21 22 21 H 0.000000 22 H 1.803357 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 0.727636 2.094789 -0.768598 2 1 0 1.464029 2.517059 -1.410452 3 6 0 -0.611618 2.028334 -0.717904 4 1 0 -1.438481 2.363531 -1.299059 5 6 0 -0.639608 1.211674 0.574032 6 1 0 -1.060050 1.758787 1.446984 7 6 0 0.936735 1.289861 0.512837 8 1 0 1.363246 1.880452 1.354798 9 6 0 -1.289717 -0.142652 0.504944 10 6 0 1.716384 0.004730 0.402940 11 8 0 -0.943390 -1.187190 0.999094 12 8 0 2.450381 -0.468436 1.235744 13 8 0 -2.470312 -0.023400 -0.195799 14 8 0 1.539099 -0.567020 -0.834487 15 6 0 -3.262486 -1.233504 -0.340472 16 1 0 -4.162242 -0.868236 -0.846648 17 1 0 -2.711606 -1.954512 -0.952536 18 1 0 -3.486225 -1.652768 0.645784 19 6 0 2.174272 -1.859261 -1.043100 20 1 0 2.006730 -2.036186 -2.110085 21 1 0 3.238799 -1.799169 -0.795384 22 1 0 1.669984 -2.604411 -0.417886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3371053 0.7429904 0.5980925 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 430.5522263556 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001871 0.000846 -0.001364 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) = -0.205569093823 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9948 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 -0.000177085 0.000120551 -0.000022064 2 1 0.000064484 -0.000037337 0.000078894 3 6 0.000058021 -0.000081456 0.000054985 4 1 0.000006514 0.000025126 -0.000105620 5 6 -0.000105306 0.000147269 0.000020165 6 1 -0.000038604 0.000013069 0.000040645 7 6 0.000052718 -0.000109526 -0.000137324 8 1 0.000082702 0.000019357 0.000030575 9 6 0.000107484 0.000047229 0.000069316 10 6 0.000063525 -0.000094714 0.000120194 11 8 -0.000000612 -0.000030411 -0.000038882 12 8 -0.000078659 0.000022671 -0.000016804 13 8 -0.000063475 -0.000088370 -0.000040894 14 8 0.000043031 0.000047016 -0.000069218 15 6 0.000067348 0.000037546 0.000049597 16 1 0.000003356 -0.000020064 -0.000021670 17 1 -0.000015638 0.000011203 -0.000016083 18 1 -0.000026050 -0.000005566 0.000004329 19 6 -0.000054835 -0.000046536 0.000040403 20 1 0.000004387 -0.000020135 -0.000037531 21 1 0.000018520 0.000008638 -0.000003200 22 1 -0.000011824 0.000034440 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177085 RMS 0.000062783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118669 RMS 0.000033355 Search for a local minimum. Step number 23 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 17 18 19 20 21 22 23 DE= -4.01D-06 DEPred=-1.23D-06 R= 3.25D+00 TightC=F SS= 1.41D+00 RLast= 8.48D-02 DXNew= 5.0454D+00 2.5444D-01 Trust test= 3.25D+00 RLast= 8.48D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00020 0.00182 0.00265 0.01293 0.01297 Eigenvalues --- 0.01309 0.01620 0.01775 0.02814 0.03540 Eigenvalues --- 0.03852 0.03946 0.04704 0.05067 0.06227 Eigenvalues --- 0.07392 0.07991 0.08550 0.10389 0.10444 Eigenvalues --- 0.11018 0.11057 0.13227 0.15069 0.15692 Eigenvalues --- 0.15990 0.16002 0.16018 0.16066 0.16216 Eigenvalues --- 0.16230 0.20258 0.21370 0.23396 0.24993 Eigenvalues --- 0.25042 0.25630 0.25895 0.28086 0.29076 Eigenvalues --- 0.32491 0.36874 0.37043 0.37119 0.37227 Eigenvalues --- 0.37231 0.37232 0.37243 0.37259 0.37269 Eigenvalues --- 0.38105 0.40750 0.41030 0.41176 0.46030 Eigenvalues --- 0.48267 0.50231 0.59211 0.80728 0.85103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.41974078D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.43439 -2.11992 0.02990 1.16271 -0.50708 Iteration 1 RMS(Cart)= 0.01322434 RMS(Int)= 0.00018412 Iteration 2 RMS(Cart)= 0.00018965 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01108 -0.00003 -0.00010 0.00003 -0.00007 2.01101 R2 2.53575 -0.00001 -0.00013 0.00007 -0.00006 2.53569 R3 2.88684 0.00012 0.00015 -0.00001 0.00014 2.88698 R4 2.01218 -0.00002 -0.00023 0.00009 -0.00014 2.01204 R5 2.88876 -0.00006 0.00016 -0.00013 0.00003 2.88878 R6 2.10274 -0.00004 -0.00084 0.00020 -0.00065 2.10209 R7 2.98476 0.00005 0.00018 -0.00001 0.00017 2.98493 R8 2.84190 0.00006 0.00038 0.00005 0.00043 2.84232 R9 2.10398 -0.00005 0.00009 0.00004 0.00013 2.10411 R10 2.84810 0.00005 -0.00022 0.00009 -0.00013 2.84796 R11 2.27960 0.00002 -0.00004 0.00011 0.00008 2.27968 R12 2.60417 -0.00007 -0.00057 0.00020 -0.00037 2.60380 R13 2.28039 -0.00004 0.00003 -0.00002 0.00000 2.28040 R14 2.59764 -0.00007 -0.00015 -0.00015 -0.00030 2.59733 R15 2.74682 0.00003 0.00017 0.00002 0.00020 2.74702 R16 2.74944 0.00000 0.00010 -0.00010 0.00000 2.74943 R17 2.06940 -0.00003 -0.00009 0.00001 -0.00008 2.06932 R18 2.06832 -0.00002 -0.00009 0.00000 -0.00009 2.06823 R19 2.06883 -0.00002 -0.00002 0.00001 -0.00001 2.06883 R20 2.06822 -0.00004 -0.00017 -0.00002 -0.00019 2.06803 R21 2.06853 -0.00001 0.00016 0.00005 0.00020 2.06874 R22 2.07048 -0.00001 -0.00004 -0.00002 -0.00006 2.07042 A1 2.39359 0.00003 -0.00004 0.00008 0.00003 2.39362 A2 2.23989 0.00000 -0.00004 -0.00004 -0.00008 2.23981 A3 1.64970 -0.00002 0.00008 -0.00004 0.00004 1.64974 A4 2.40212 0.00002 0.00032 -0.00005 0.00028 2.40240 A5 1.64753 0.00004 0.00002 0.00001 0.00004 1.64757 A6 2.23347 -0.00006 -0.00035 0.00004 -0.00030 2.23316 A7 1.99026 -0.00002 0.00032 0.00007 0.00039 1.99065 A8 1.49326 0.00002 -0.00003 0.00003 0.00000 1.49326 A9 2.03778 0.00002 -0.00087 0.00021 -0.00066 2.03712 A10 1.96401 0.00000 0.00069 -0.00007 0.00062 1.96463 A11 1.89177 0.00001 0.00073 -0.00022 0.00051 1.89228 A12 2.06489 -0.00003 -0.00101 0.00004 -0.00096 2.06393 A13 1.49269 -0.00004 -0.00007 -0.00001 -0.00008 1.49262 A14 1.99027 0.00003 -0.00025 -0.00001 -0.00026 1.99001 A15 2.04759 -0.00001 0.00084 -0.00014 0.00070 2.04829 A16 1.95982 -0.00002 -0.00163 0.00020 -0.00143 1.95838 A17 2.06791 0.00007 0.00110 0.00010 0.00120 2.06911 A18 1.88524 -0.00003 -0.00007 -0.00010 -0.00017 1.88507 A19 2.26122 -0.00004 -0.00011 -0.00012 -0.00023 2.26099 A20 1.89207 -0.00002 -0.00022 0.00006 -0.00016 1.89191 A21 2.12844 0.00006 0.00038 0.00002 0.00040 2.12884 A22 2.21264 -0.00004 -0.00036 0.00003 -0.00034 2.21230 A23 1.93220 0.00000 -0.00026 0.00006 -0.00020 1.93200 A24 2.13722 0.00004 0.00052 -0.00008 0.00045 2.13766 A25 2.03249 0.00003 0.00020 0.00006 0.00027 2.03275 A26 2.02884 -0.00002 0.00020 0.00002 0.00022 2.02906 A27 1.78862 0.00000 -0.00007 0.00005 -0.00002 1.78860 A28 1.90686 -0.00002 -0.00060 -0.00012 -0.00072 1.90615 A29 1.91829 -0.00001 0.00027 0.00009 0.00036 1.91865 A30 1.95496 0.00001 0.00016 -0.00002 0.00014 1.95510 A31 1.95652 0.00001 0.00010 -0.00003 0.00008 1.95660 A32 1.93303 0.00001 0.00011 0.00002 0.00013 1.93316 A33 1.78906 0.00002 0.00056 0.00003 0.00059 1.78964 A34 1.92128 0.00001 0.00140 0.00020 0.00160 1.92289 A35 1.89789 -0.00005 -0.00191 -0.00045 -0.00236 1.89554 A36 1.95883 0.00000 -0.00015 0.00003 -0.00012 1.95871 A37 1.95618 0.00001 0.00018 0.00006 0.00025 1.95642 A38 1.93458 0.00001 -0.00007 0.00010 0.00003 1.93461 D1 0.01008 -0.00003 -0.00189 -0.00151 -0.00339 0.00669 D2 3.13921 -0.00001 -0.00173 -0.00063 -0.00236 3.13685 D3 -3.12858 -0.00002 -0.00116 -0.00102 -0.00218 -3.13076 D4 0.00055 0.00000 -0.00101 -0.00014 -0.00115 -0.00060 D5 -3.13958 0.00001 0.00160 0.00056 0.00216 -3.13742 D6 1.18122 0.00005 0.00345 0.00035 0.00380 1.18502 D7 -1.04753 0.00006 0.00300 0.00064 0.00363 -1.04390 D8 -0.00054 0.00000 0.00098 0.00014 0.00111 0.00058 D9 -1.96292 0.00004 0.00282 -0.00007 0.00275 -1.96017 D10 2.09152 0.00006 0.00237 0.00021 0.00258 2.09410 D11 1.96671 0.00001 0.00175 0.00009 0.00184 1.96855 D12 -0.00054 0.00000 0.00097 0.00014 0.00111 0.00058 D13 -2.08748 0.00003 0.00230 0.00003 0.00233 -2.08514 D14 -1.18553 0.00003 0.00189 0.00084 0.00272 -1.18281 D15 3.13041 0.00002 0.00111 0.00089 0.00200 3.13240 D16 1.04347 0.00004 0.00244 0.00078 0.00322 1.04668 D17 0.00047 0.00000 -0.00086 -0.00012 -0.00098 -0.00051 D18 1.99310 0.00001 -0.00132 -0.00011 -0.00143 1.99167 D19 -2.07242 0.00002 -0.00202 0.00003 -0.00199 -2.07441 D20 -1.99280 0.00001 -0.00126 -0.00020 -0.00146 -1.99427 D21 -0.00018 0.00002 -0.00172 -0.00019 -0.00192 -0.00209 D22 2.21749 0.00003 -0.00243 -0.00005 -0.00248 2.21501 D23 2.06174 0.00003 -0.00208 0.00015 -0.00193 2.05981 D24 -2.22881 0.00004 -0.00254 0.00016 -0.00238 -2.23120 D25 -0.01115 0.00005 -0.00324 0.00030 -0.00294 -0.01409 D26 2.41995 0.00002 -0.01014 0.00224 -0.00790 2.41205 D27 -0.77976 0.00001 -0.00914 0.00150 -0.00763 -0.78740 D28 -1.58711 0.00001 -0.00976 0.00231 -0.00745 -1.59456 D29 1.49637 0.00001 -0.00875 0.00157 -0.00718 1.48919 D30 0.67523 -0.00001 -0.00895 0.00204 -0.00691 0.66833 D31 -2.52448 -0.00001 -0.00794 0.00130 -0.00664 -2.53111 D32 2.55836 -0.00002 0.00373 -0.00195 0.00179 2.56014 D33 -0.53280 0.00003 0.00594 -0.00226 0.00368 -0.52912 D34 -1.97270 -0.00004 0.00487 -0.00199 0.00289 -1.96981 D35 1.21934 0.00002 0.00708 -0.00230 0.00478 1.22411 D36 0.27993 -0.00003 0.00342 -0.00172 0.00171 0.28164 D37 -2.81122 0.00003 0.00563 -0.00203 0.00360 -2.80762 D38 -3.11689 0.00000 -0.00066 -0.00020 -0.00087 -3.11775 D39 -0.02810 0.00000 0.00023 -0.00088 -0.00065 -0.02874 D40 -3.07781 -0.00004 0.00112 -0.00050 0.00062 -3.07720 D41 0.11165 0.00002 0.00324 -0.00080 0.00244 0.11410 D42 3.06438 -0.00002 -0.00752 -0.00206 -0.00958 3.05480 D43 -1.14288 -0.00001 -0.00765 -0.00211 -0.00976 -1.15264 D44 0.98150 -0.00002 -0.00773 -0.00210 -0.00983 0.97167 D45 -3.01689 0.00002 0.02410 0.00492 0.02901 -2.98787 D46 -0.92971 0.00004 0.02487 0.00506 0.02994 -0.89977 D47 1.19273 0.00003 0.02444 0.00503 0.02947 1.22220 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.057007 0.001800 NO RMS Displacement 0.013231 0.001200 NO Predicted change in Energy=-6.921465D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.748295 1.431445 -0.981048 2 1 0 -2.727292 1.066895 -0.778186 3 6 0 -1.057288 2.562767 -0.773379 4 1 0 -1.222628 3.515015 -0.326695 5 6 0 0.220917 2.041686 -1.430285 6 1 0 0.487228 2.559542 -2.378068 7 6 0 -0.593765 0.710744 -1.675011 8 1 0 -0.766348 0.516005 -2.757626 9 6 0 1.448373 1.975995 -0.563493 10 6 0 -0.095414 -0.564833 -1.045863 11 8 0 2.290091 1.115132 -0.487900 12 8 0 0.344987 -1.529769 -1.621319 13 8 0 1.541771 3.152236 0.148028 14 8 0 -0.264453 -0.532191 0.317762 15 6 0 2.692017 3.288548 1.026366 16 1 0 2.588663 4.314813 1.394061 17 1 0 2.617481 2.553817 1.834115 18 1 0 3.615785 3.146239 0.456335 19 6 0 0.253429 -1.672656 1.058017 20 1 0 -0.136166 -1.498571 2.065750 21 1 0 -0.121095 -2.605609 0.624706 22 1 0 1.348179 -1.640829 1.028227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064183 0.000000 3 C 1.341829 2.242001 0.000000 4 H 2.246279 2.908806 1.064726 0.000000 5 C 2.109978 3.172915 1.528679 2.339323 0.000000 6 H 2.867373 3.888542 2.227233 2.836312 1.112380 7 C 1.527722 2.341597 2.111346 3.174486 1.579559 8 H 2.226764 2.840240 2.865504 3.887374 2.250384 9 C 3.269492 4.278872 2.581994 3.091748 1.504092 10 C 2.592556 3.108210 3.283493 4.293364 2.653636 11 O 4.080664 5.026006 3.658154 4.257302 2.455213 12 O 3.682468 4.110041 4.408427 5.439055 3.578712 13 O 3.880783 4.840602 2.819854 2.828228 2.338600 14 O 2.782905 3.134287 3.376083 4.208717 3.148982 15 C 5.214875 6.128708 4.221745 4.148073 3.700828 16 H 5.723998 6.597500 4.589163 4.257536 4.330156 17 H 5.314590 6.132018 4.505889 4.509926 4.081923 18 H 5.812052 6.788398 4.867264 4.915219 4.037883 19 C 4.219020 4.445389 4.796957 5.568492 4.470910 20 H 4.524039 4.624232 5.040196 5.660409 4.988304 21 H 4.639400 4.716742 5.435366 6.291310 5.092868 22 H 4.802521 5.215780 5.167425 5.918411 4.569017 6 7 8 9 10 6 H 0.000000 7 C 2.254083 0.000000 8 H 2.427253 1.113446 0.000000 9 C 2.134715 2.647011 3.442497 0.000000 10 C 3.446151 1.507076 2.132720 3.011938 0.000000 11 O 2.984857 3.144741 3.853885 1.206353 2.970562 12 O 4.161173 2.429823 2.590647 3.824506 1.206733 13 O 2.800805 3.720870 4.551918 1.377871 4.233480 14 O 4.170291 2.371598 3.287647 3.162496 1.374449 15 C 4.121009 4.973819 5.828025 2.407715 5.187721 16 H 4.661111 5.704065 6.551605 3.256123 6.080167 17 H 4.720221 5.101273 6.056984 2.729324 5.037861 18 H 4.262150 5.309858 6.037447 2.665932 5.459089 19 C 5.456449 3.723946 4.515453 4.167714 2.403180 20 H 6.050157 4.368496 5.265035 4.636409 3.248947 21 H 6.005454 4.063288 4.647686 4.986596 2.637465 22 H 5.476057 4.075358 4.843123 3.952851 2.746557 11 12 13 14 15 11 O 0.000000 12 O 3.473266 0.000000 13 O 2.261455 5.146267 0.000000 14 O 3.144592 2.264203 4.106855 0.000000 15 C 2.679231 5.977873 1.453658 4.882712 0.000000 16 H 3.724094 6.948794 2.000040 5.726441 1.095035 17 H 2.751136 5.812050 2.087617 4.486458 1.094461 18 H 2.602775 6.072876 2.096813 5.348485 1.094776 19 C 3.782805 2.684706 5.076169 1.454937 5.528223 20 H 4.386262 3.718462 5.303125 2.001452 5.656451 21 H 4.571173 2.533632 6.012082 2.100911 6.543394 22 H 3.283469 2.835282 4.877059 2.081927 5.109272 16 17 18 19 20 16 H 0.000000 17 H 1.815375 0.000000 18 H 1.816556 1.801626 0.000000 19 C 6.435528 4.904501 5.906708 0.000000 20 H 6.455330 4.904902 6.183980 1.094355 0.000000 21 H 7.471742 5.965076 6.861222 1.094728 1.817242 22 H 6.094449 4.455967 5.327769 1.095617 1.816581 21 22 21 H 0.000000 22 H 1.803439 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 0.724675 2.094557 -0.768271 2 1 0 1.460969 2.515906 -1.410784 3 6 0 -0.614545 2.028351 -0.717167 4 1 0 -1.441685 2.364870 -1.297025 5 6 0 -0.642307 1.210238 0.573871 6 1 0 -1.063836 1.755333 1.447126 7 6 0 0.934089 1.289588 0.513176 8 1 0 1.358433 1.881067 1.355700 9 6 0 -1.290309 -0.145189 0.501750 10 6 0 1.716268 0.005958 0.404693 11 8 0 -0.938811 -1.191452 0.988652 12 8 0 2.448604 -0.466163 1.239553 13 8 0 -2.474898 -0.024559 -0.191594 14 8 0 1.545343 -0.563769 -0.834382 15 6 0 -3.265514 -1.235470 -0.339052 16 1 0 -4.173044 -0.867338 -0.828919 17 1 0 -2.720395 -1.947347 -0.966682 18 1 0 -3.474667 -1.666765 0.645212 19 6 0 2.182651 -1.855027 -1.042545 20 1 0 2.047345 -2.016391 -2.116448 21 1 0 3.239427 -1.804162 -0.761359 22 1 0 1.655492 -2.605681 -0.443379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3386752 0.7419544 0.5973371 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 430.5129175434 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000562 0.000301 -0.000670 Ang= -0.11 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) = -0.205572081996 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9948 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 -0.000128859 0.000054990 -0.000014223 2 1 0.000028161 -0.000029172 0.000039908 3 6 0.000106630 -0.000076734 0.000026716 4 1 -0.000010959 0.000036564 -0.000052951 5 6 -0.000059552 0.000007286 0.000234823 6 1 -0.000007251 0.000054716 -0.000062331 7 6 0.000032201 0.000039640 -0.000230498 8 1 0.000029455 -0.000029674 0.000038775 9 6 0.000064165 -0.000064850 -0.000059550 10 6 -0.000010241 -0.000025720 0.000067340 11 8 -0.000019418 0.000054256 -0.000009632 12 8 -0.000019807 -0.000013647 -0.000014459 13 8 -0.000026832 -0.000016241 0.000029038 14 8 0.000024838 0.000036500 -0.000015902 15 6 0.000016079 0.000011010 -0.000004986 16 1 0.000007145 -0.000005059 -0.000008736 17 1 -0.000012157 0.000008344 -0.000004985 18 1 -0.000002844 -0.000004069 0.000005268 19 6 -0.000021402 -0.000040745 0.000033811 20 1 0.000002567 -0.000011559 -0.000006730 21 1 0.000009215 -0.000000334 -0.000000426 22 1 -0.000001133 0.000014497 0.000009729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234823 RMS 0.000055055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000076844 RMS 0.000022214 Search for a local minimum. Step number 24 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 18 19 20 21 22 23 24 DE= -2.99D-06 DEPred=-6.92D-07 R= 4.32D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-02 DXNew= 5.0454D+00 1.7591D-01 Trust test= 4.32D+00 RLast= 5.86D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00024 0.00110 0.00252 0.01288 0.01293 Eigenvalues --- 0.01303 0.01716 0.01802 0.02480 0.03531 Eigenvalues --- 0.03850 0.03954 0.04647 0.04753 0.05806 Eigenvalues --- 0.07531 0.07830 0.08627 0.10391 0.10438 Eigenvalues --- 0.11013 0.11034 0.13230 0.14973 0.15615 Eigenvalues --- 0.15990 0.15999 0.16003 0.16068 0.16102 Eigenvalues --- 0.16225 0.20549 0.21368 0.23649 0.25004 Eigenvalues --- 0.25039 0.25126 0.25916 0.28461 0.29106 Eigenvalues --- 0.32503 0.36679 0.37099 0.37209 0.37227 Eigenvalues --- 0.37230 0.37233 0.37246 0.37264 0.37336 Eigenvalues --- 0.37676 0.40738 0.40916 0.41104 0.45843 Eigenvalues --- 0.46319 0.50469 0.59328 0.80973 0.85038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.76117003D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.92444 -1.17516 -0.14358 0.61570 -0.22140 Iteration 1 RMS(Cart)= 0.00573587 RMS(Int)= 0.00001909 Iteration 2 RMS(Cart)= 0.00002179 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01101 -0.00001 -0.00010 0.00002 -0.00008 2.01093 R2 2.53569 0.00001 -0.00003 -0.00001 -0.00003 2.53566 R3 2.88698 0.00006 0.00019 0.00004 0.00023 2.88721 R4 2.01204 0.00001 -0.00007 0.00005 -0.00002 2.01202 R5 2.88878 -0.00006 -0.00027 -0.00001 -0.00028 2.88850 R6 2.10209 0.00008 -0.00016 0.00011 -0.00005 2.10204 R7 2.98493 0.00003 0.00018 -0.00008 0.00010 2.98503 R8 2.84232 -0.00001 0.00024 -0.00011 0.00012 2.84244 R9 2.10411 -0.00004 0.00000 -0.00003 -0.00004 2.10407 R10 2.84796 0.00006 0.00010 0.00002 0.00011 2.84807 R11 2.27968 -0.00005 0.00006 -0.00006 0.00000 2.27968 R12 2.60380 0.00000 -0.00027 -0.00011 -0.00039 2.60341 R13 2.28040 0.00001 0.00000 0.00005 0.00005 2.28044 R14 2.59733 0.00002 -0.00027 0.00014 -0.00013 2.59721 R15 2.74702 0.00000 0.00021 -0.00012 0.00009 2.74711 R16 2.74943 0.00004 0.00009 0.00004 0.00013 2.74956 R17 2.06932 -0.00001 -0.00010 0.00002 -0.00008 2.06924 R18 2.06823 -0.00001 -0.00009 0.00000 -0.00008 2.06815 R19 2.06883 0.00000 -0.00006 0.00004 -0.00002 2.06881 R20 2.06803 -0.00001 -0.00017 0.00005 -0.00012 2.06791 R21 2.06874 0.00000 0.00005 0.00006 0.00011 2.06884 R22 2.07042 0.00000 -0.00005 0.00001 -0.00004 2.07037 A1 2.39362 0.00003 0.00014 0.00005 0.00019 2.39381 A2 2.23981 0.00000 -0.00011 -0.00001 -0.00012 2.23969 A3 1.64974 -0.00003 -0.00003 -0.00004 -0.00007 1.64967 A4 2.40240 -0.00001 0.00024 -0.00013 0.00011 2.40251 A5 1.64757 0.00004 0.00011 0.00001 0.00012 1.64769 A6 2.23316 -0.00003 -0.00033 0.00012 -0.00022 2.23295 A7 1.99065 -0.00001 -0.00025 0.00008 -0.00017 1.99048 A8 1.49326 0.00000 0.00005 0.00001 0.00006 1.49332 A9 2.03712 0.00002 0.00058 0.00018 0.00076 2.03788 A10 1.96463 -0.00001 0.00027 0.00000 0.00027 1.96490 A11 1.89228 -0.00001 0.00001 -0.00014 -0.00013 1.89215 A12 2.06393 0.00001 -0.00067 -0.00008 -0.00075 2.06319 A13 1.49262 -0.00001 -0.00013 0.00002 -0.00011 1.49250 A14 1.99001 0.00002 0.00032 -0.00004 0.00029 1.99029 A15 2.04829 -0.00003 -0.00018 -0.00028 -0.00047 2.04782 A16 1.95838 0.00002 -0.00068 0.00016 -0.00052 1.95786 A17 2.06911 0.00001 0.00097 -0.00002 0.00095 2.07006 A18 1.88507 -0.00001 -0.00025 0.00014 -0.00012 1.88495 A19 2.26099 0.00003 -0.00048 -0.00013 -0.00060 2.26038 A20 1.89191 -0.00002 0.00003 0.00023 0.00027 1.89218 A21 2.12884 0.00000 0.00044 -0.00012 0.00032 2.12916 A22 2.21230 -0.00001 -0.00043 0.00009 -0.00033 2.21197 A23 1.93200 0.00000 0.00006 0.00003 0.00008 1.93209 A24 2.13766 0.00001 0.00031 -0.00010 0.00021 2.13787 A25 2.03275 0.00000 0.00027 -0.00020 0.00007 2.03283 A26 2.02906 0.00004 0.00019 0.00020 0.00039 2.02945 A27 1.78860 0.00000 0.00000 0.00000 -0.00001 1.78860 A28 1.90615 -0.00002 -0.00040 -0.00016 -0.00056 1.90558 A29 1.91865 0.00001 0.00011 0.00015 0.00026 1.91891 A30 1.95510 0.00000 0.00010 -0.00002 0.00008 1.95518 A31 1.95660 0.00000 0.00005 0.00001 0.00006 1.95666 A32 1.93316 0.00000 0.00012 0.00003 0.00014 1.93330 A33 1.78964 0.00001 0.00036 0.00003 0.00039 1.79003 A34 1.92289 0.00001 0.00065 0.00020 0.00084 1.92373 A35 1.89554 -0.00002 -0.00111 -0.00012 -0.00123 1.89431 A36 1.95871 0.00000 -0.00004 -0.00008 -0.00011 1.95860 A37 1.95642 -0.00001 0.00006 0.00000 0.00006 1.95648 A38 1.93461 0.00000 0.00007 -0.00002 0.00006 1.93466 D1 0.00669 -0.00003 -0.00346 -0.00094 -0.00441 0.00228 D2 3.13685 -0.00002 -0.00182 -0.00048 -0.00230 3.13455 D3 -3.13076 -0.00002 -0.00206 -0.00042 -0.00248 -3.13324 D4 -0.00060 -0.00001 -0.00042 0.00004 -0.00038 -0.00098 D5 -3.13742 0.00002 0.00162 0.00041 0.00203 -3.13539 D6 1.18502 0.00000 0.00240 0.00023 0.00263 1.18765 D7 -1.04390 0.00002 0.00262 0.00034 0.00296 -1.04093 D8 0.00058 0.00001 0.00041 -0.00004 0.00037 0.00095 D9 -1.96017 0.00000 0.00119 -0.00022 0.00096 -1.95921 D10 2.09410 0.00001 0.00141 -0.00011 0.00130 2.09540 D11 1.96855 0.00000 0.00070 -0.00003 0.00067 1.96922 D12 0.00058 0.00001 0.00041 -0.00004 0.00037 0.00094 D13 -2.08514 -0.00001 0.00103 0.00001 0.00103 -2.08411 D14 -1.18281 0.00001 0.00211 0.00036 0.00247 -1.18034 D15 3.13240 0.00002 0.00181 0.00035 0.00217 3.13457 D16 1.04668 0.00000 0.00243 0.00040 0.00283 1.04952 D17 -0.00051 -0.00001 -0.00036 0.00004 -0.00032 -0.00083 D18 1.99167 0.00001 -0.00013 0.00002 -0.00011 1.99156 D19 -2.07441 0.00003 -0.00028 0.00036 0.00008 -2.07433 D20 -1.99427 0.00000 -0.00013 -0.00005 -0.00019 -1.99446 D21 -0.00209 0.00002 0.00010 -0.00007 0.00003 -0.00207 D22 2.21501 0.00004 -0.00005 0.00027 0.00022 2.21523 D23 2.05981 0.00002 0.00021 0.00023 0.00044 2.06026 D24 -2.23120 0.00004 0.00044 0.00021 0.00066 -2.23054 D25 -0.01409 0.00006 0.00029 0.00055 0.00085 -0.01324 D26 2.41205 0.00003 0.00208 0.00531 0.00739 2.41943 D27 -0.78740 0.00002 0.00199 0.00503 0.00702 -0.78038 D28 -1.59456 0.00001 0.00223 0.00544 0.00767 -1.58688 D29 1.48919 0.00000 0.00215 0.00516 0.00730 1.49649 D30 0.66833 0.00000 0.00204 0.00523 0.00727 0.67560 D31 -2.53111 -0.00001 0.00195 0.00495 0.00690 -2.52421 D32 2.56014 -0.00001 -0.00368 -0.00239 -0.00607 2.55407 D33 -0.52912 0.00001 -0.00239 -0.00287 -0.00526 -0.53438 D34 -1.96981 -0.00003 -0.00335 -0.00257 -0.00592 -1.97573 D35 1.22411 -0.00001 -0.00207 -0.00304 -0.00511 1.21900 D36 0.28164 0.00000 -0.00374 -0.00222 -0.00596 0.27568 D37 -2.80762 0.00002 -0.00245 -0.00270 -0.00515 -2.81277 D38 -3.11775 0.00001 -0.00037 0.00017 -0.00020 -3.11795 D39 -0.02874 0.00000 -0.00048 -0.00009 -0.00057 -0.02931 D40 -3.07720 -0.00001 -0.00077 0.00041 -0.00035 -3.07755 D41 0.11410 0.00001 0.00048 -0.00005 0.00043 0.11453 D42 3.05480 -0.00001 -0.00483 -0.00185 -0.00669 3.04811 D43 -1.15264 -0.00002 -0.00490 -0.00195 -0.00685 -1.15949 D44 0.97167 -0.00002 -0.00494 -0.00193 -0.00687 0.96481 D45 -2.98787 0.00001 0.01296 0.00335 0.01631 -2.97156 D46 -0.89977 0.00002 0.01342 0.00337 0.01679 -0.88298 D47 1.22220 0.00002 0.01320 0.00339 0.01659 1.23879 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.024546 0.001800 NO RMS Displacement 0.005738 0.001200 NO Predicted change in Energy=-6.802884D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.748490 1.432814 -0.980785 2 1 0 -2.726779 1.068020 -0.775187 3 6 0 -1.057085 2.564282 -0.775367 4 1 0 -1.222219 3.517780 -0.331305 5 6 0 0.220419 2.042181 -1.432479 6 1 0 0.486229 2.559206 -2.380825 7 6 0 -0.594716 0.711089 -1.675208 8 1 0 -0.767848 0.515732 -2.757604 9 6 0 1.448879 1.975902 -0.567043 10 6 0 -0.097351 -0.564635 -1.045433 11 8 0 2.293317 1.117195 -0.497511 12 8 0 0.336542 -1.532409 -1.621123 13 8 0 1.539314 3.148333 0.150725 14 8 0 -0.259775 -0.528420 0.318838 15 6 0 2.689850 3.283379 1.028959 16 1 0 2.587563 4.309656 1.396796 17 1 0 2.614077 2.548542 1.836437 18 1 0 3.613537 3.140095 0.459063 19 6 0 0.257524 -1.668866 1.059666 20 1 0 -0.140948 -1.500317 2.064797 21 1 0 -0.108105 -2.602721 0.620593 22 1 0 1.352239 -1.630416 1.038491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064140 0.000000 3 C 1.341812 2.242026 0.000000 4 H 2.246301 2.908961 1.064715 0.000000 5 C 2.109967 3.172853 1.528529 2.339056 0.000000 6 H 2.867550 3.889104 2.226957 2.835171 1.112353 7 C 1.527843 2.341608 2.111356 3.174484 1.579610 8 H 2.227057 2.841198 2.865219 3.886601 2.250039 9 C 3.269449 4.278281 2.582526 3.093174 1.504156 10 C 2.592343 3.106845 3.283923 4.294347 2.654482 11 O 4.082814 5.028010 3.660117 4.260214 2.454928 12 O 3.681024 4.106308 4.409124 5.440383 3.581447 13 O 3.877238 4.835759 2.817809 2.827528 2.338716 14 O 2.784193 3.135541 3.376062 4.209598 3.147330 15 C 5.211768 6.123939 4.220452 4.148439 3.700991 16 H 5.721055 6.593023 4.587819 4.257681 4.330082 17 H 5.311645 6.126766 4.505463 4.511729 4.083113 18 H 5.808554 6.783544 4.865191 4.914455 4.036904 19 C 4.219947 4.445593 4.797404 5.570075 4.470351 20 H 4.523607 4.620432 5.042500 5.664958 4.991074 21 H 4.641208 4.720168 5.435732 6.293480 5.089022 22 H 4.803683 5.216260 5.166276 5.916764 4.568881 6 7 8 9 10 6 H 0.000000 7 C 2.254301 0.000000 8 H 2.427026 1.113427 0.000000 9 C 2.134653 2.646519 3.441588 0.000000 10 C 3.447060 1.507136 2.132671 3.012310 0.000000 11 O 2.981918 3.145255 3.852338 1.206353 2.973897 12 O 4.164236 2.429701 2.589623 3.828397 1.206759 13 O 2.804426 3.718639 4.551040 1.377666 4.230319 14 O 4.168709 2.371663 3.288295 3.158467 1.374383 15 C 4.123954 4.971676 5.826972 2.407639 5.184477 16 H 4.663701 5.702087 6.550701 3.255714 6.077167 17 H 4.723680 5.099435 6.055984 2.731725 5.034768 18 H 4.264088 5.307031 6.035790 2.663453 5.455201 19 C 5.455812 3.724250 4.516127 4.165315 2.403478 20 H 6.052821 4.368508 5.264315 4.640930 3.248220 21 H 6.000603 4.060644 4.644591 4.979806 2.632404 22 H 5.476735 4.078902 4.848820 3.948748 2.753169 11 12 13 14 15 11 O 0.000000 12 O 3.480212 0.000000 13 O 2.261471 5.147373 0.000000 14 O 3.145275 2.264295 4.096767 0.000000 15 C 2.679496 5.979365 1.453707 4.871794 0.000000 16 H 3.723813 6.950155 2.000048 5.716320 1.094993 17 H 2.756620 5.813436 2.087220 4.475469 1.094417 18 H 2.598102 6.074385 2.097031 5.336685 1.094765 19 C 3.785683 2.685422 5.067008 1.455006 5.517417 20 H 4.398004 3.716858 5.300651 2.001769 5.654214 21 H 4.566701 2.523602 6.000782 2.101614 6.530045 22 H 3.285468 2.848647 4.864110 2.081077 5.092610 16 17 18 19 20 16 H 0.000000 17 H 1.815354 0.000000 18 H 1.816546 1.801671 0.000000 19 C 6.425377 4.893183 5.894884 0.000000 20 H 6.453432 4.902608 6.181259 1.094293 0.000000 21 H 7.459897 5.951811 6.845191 1.094785 1.817167 22 H 6.077735 4.437639 5.311024 1.095594 1.816545 21 22 21 H 0.000000 22 H 1.803502 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 0.724543 2.093386 -0.771447 2 1 0 1.460376 2.511553 -1.416489 3 6 0 -0.614653 2.029075 -0.717813 4 1 0 -1.442493 2.367357 -1.295623 5 6 0 -0.641345 1.212419 0.573993 6 1 0 -1.061217 1.758938 1.447122 7 6 0 0.935102 1.289875 0.510872 8 1 0 1.360836 1.881915 1.352275 9 6 0 -1.289998 -0.142940 0.505176 10 6 0 1.716878 0.005924 0.402444 11 8 0 -0.941210 -1.186718 0.999304 12 8 0 2.454649 -0.462416 1.234679 13 8 0 -2.471026 -0.025155 -0.194297 14 8 0 1.538951 -0.568310 -0.833488 15 6 0 -3.261502 -1.236440 -0.339902 16 1 0 -4.169451 -0.869034 -0.829443 17 1 0 -2.716327 -1.948346 -0.967376 18 1 0 -3.469795 -1.667068 0.644823 19 6 0 2.175501 -1.860074 -1.041309 20 1 0 2.049126 -2.017384 -2.116836 21 1 0 3.230012 -1.813405 -0.750821 22 1 0 1.640853 -2.611077 -0.449300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3372777 0.7427788 0.5978372 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 430.5368447772 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000832 -0.000367 0.000271 Ang= 0.11 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) = -0.205573794064 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9948 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 -0.000053196 -0.000021205 0.000022335 2 1 -0.000008799 -0.000004760 -0.000009618 3 6 0.000053705 -0.000000351 -0.000024854 4 1 -0.000010059 0.000015476 0.000020626 5 6 0.000009340 -0.000088550 0.000223912 6 1 0.000006003 0.000039542 -0.000083982 7 6 0.000011197 0.000085215 -0.000191080 8 1 -0.000007370 -0.000043384 0.000034957 9 6 -0.000024664 -0.000075145 -0.000119482 10 6 -0.000039883 -0.000003466 0.000006583 11 8 0.000022405 0.000023262 0.000000776 12 8 0.000004852 0.000003466 0.000027262 13 8 -0.000004879 0.000049992 0.000079872 14 8 0.000036852 0.000007516 0.000022511 15 6 -0.000011624 0.000007967 -0.000030415 16 1 0.000011979 0.000010843 0.000004721 17 1 -0.000004664 0.000002494 0.000010541 18 1 0.000018009 -0.000004876 0.000007451 19 6 -0.000002551 -0.000006438 -0.000015961 20 1 -0.000008450 0.000001219 0.000009922 21 1 0.000004107 -0.000004794 -0.000002888 22 1 -0.000002309 0.000005976 0.000006811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223912 RMS 0.000049144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094704 RMS 0.000020262 Search for a local minimum. Step number 25 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 18 19 20 21 22 23 24 25 DE= -1.71D-06 DEPred=-6.80D-07 R= 2.52D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 5.0454D+00 1.1810D-01 Trust test= 2.52D+00 RLast= 3.94D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00024 0.00065 0.00247 0.01218 0.01293 Eigenvalues --- 0.01306 0.01461 0.01801 0.02600 0.03540 Eigenvalues --- 0.03848 0.03937 0.04571 0.04782 0.05473 Eigenvalues --- 0.07601 0.07857 0.09291 0.10392 0.10444 Eigenvalues --- 0.11005 0.11043 0.13235 0.14917 0.15608 Eigenvalues --- 0.15991 0.16002 0.16017 0.16077 0.16172 Eigenvalues --- 0.16233 0.20557 0.21563 0.23582 0.25010 Eigenvalues --- 0.25138 0.25289 0.25919 0.28356 0.29096 Eigenvalues --- 0.33134 0.36207 0.37082 0.37128 0.37221 Eigenvalues --- 0.37228 0.37231 0.37236 0.37264 0.37275 Eigenvalues --- 0.38026 0.40878 0.40978 0.41727 0.45438 Eigenvalues --- 0.46575 0.50623 0.59324 0.80981 0.85010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.35546669D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.85885 -0.75381 -0.44263 0.43285 -0.09526 Iteration 1 RMS(Cart)= 0.01114778 RMS(Int)= 0.00004561 Iteration 2 RMS(Cart)= 0.00006730 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01093 0.00001 -0.00008 0.00001 -0.00007 2.01086 R2 2.53566 0.00003 0.00000 0.00001 0.00001 2.53566 R3 2.88721 0.00001 0.00023 0.00000 0.00023 2.88743 R4 2.01202 0.00002 0.00002 0.00003 0.00005 2.01207 R5 2.88850 0.00000 -0.00036 0.00001 -0.00035 2.88815 R6 2.10204 0.00009 0.00015 0.00010 0.00026 2.10230 R7 2.98503 0.00000 0.00009 -0.00006 0.00003 2.98506 R8 2.84244 -0.00002 0.00007 -0.00002 0.00005 2.84250 R9 2.10407 -0.00003 -0.00009 0.00001 -0.00009 2.10398 R10 2.84807 0.00002 0.00020 -0.00011 0.00009 2.84817 R11 2.27968 0.00000 0.00000 0.00010 0.00010 2.27977 R12 2.60341 0.00009 -0.00029 0.00014 -0.00015 2.60326 R13 2.28044 -0.00001 0.00002 -0.00003 0.00000 2.28044 R14 2.59721 0.00002 -0.00016 0.00005 -0.00012 2.59709 R15 2.74711 0.00001 0.00006 0.00007 0.00013 2.74724 R16 2.74956 0.00000 0.00009 -0.00006 0.00003 2.74959 R17 2.06924 0.00001 -0.00008 0.00004 -0.00004 2.06920 R18 2.06815 0.00001 -0.00007 0.00003 -0.00005 2.06810 R19 2.06881 0.00001 -0.00004 0.00005 0.00001 2.06881 R20 2.06791 0.00001 -0.00010 0.00005 -0.00005 2.06786 R21 2.06884 0.00000 0.00003 0.00005 0.00008 2.06892 R22 2.07037 0.00000 -0.00004 -0.00003 -0.00006 2.07031 A1 2.39381 0.00002 0.00022 -0.00001 0.00021 2.39402 A2 2.23969 0.00001 -0.00013 0.00004 -0.00009 2.23960 A3 1.64967 -0.00003 -0.00010 -0.00003 -0.00013 1.64954 A4 2.40251 -0.00002 0.00009 -0.00016 -0.00008 2.40244 A5 1.64769 0.00002 0.00013 0.00001 0.00014 1.64783 A6 2.23295 0.00000 -0.00020 0.00016 -0.00005 2.23290 A7 1.99048 0.00000 -0.00040 0.00008 -0.00032 1.99015 A8 1.49332 -0.00001 0.00008 -0.00001 0.00007 1.49340 A9 2.03788 0.00001 0.00113 0.00031 0.00144 2.03933 A10 1.96490 -0.00001 0.00010 -0.00004 0.00007 1.96497 A11 1.89215 -0.00002 -0.00030 -0.00023 -0.00052 1.89163 A12 2.06319 0.00003 -0.00055 -0.00006 -0.00061 2.06258 A13 1.49250 0.00002 -0.00012 0.00003 -0.00008 1.49242 A14 1.99029 0.00000 0.00049 -0.00006 0.00043 1.99073 A15 2.04782 -0.00003 -0.00080 -0.00018 -0.00097 2.04685 A16 1.95786 0.00003 -0.00011 0.00016 0.00005 1.95791 A17 2.07006 -0.00004 0.00071 -0.00005 0.00066 2.07072 A18 1.88495 0.00001 -0.00012 0.00008 -0.00003 1.88492 A19 2.26038 0.00003 -0.00059 -0.00040 -0.00100 2.25939 A20 1.89218 0.00000 0.00030 0.00036 0.00066 1.89284 A21 2.12916 -0.00003 0.00027 0.00003 0.00029 2.12945 A22 2.21197 0.00003 -0.00029 0.00009 -0.00019 2.21178 A23 1.93209 0.00000 0.00016 0.00009 0.00025 1.93234 A24 2.13787 -0.00002 0.00010 -0.00015 -0.00005 2.13782 A25 2.03283 0.00002 0.00003 0.00015 0.00018 2.03301 A26 2.02945 0.00001 0.00025 0.00001 0.00027 2.02972 A27 1.78860 0.00001 -0.00001 0.00010 0.00009 1.78869 A28 1.90558 -0.00001 -0.00039 -0.00008 -0.00048 1.90511 A29 1.91891 0.00002 0.00012 0.00024 0.00036 1.91927 A30 1.95518 -0.00001 0.00007 -0.00011 -0.00004 1.95514 A31 1.95666 -0.00001 0.00005 -0.00007 -0.00002 1.95663 A32 1.93330 -0.00001 0.00013 -0.00006 0.00008 1.93338 A33 1.79003 0.00000 0.00022 -0.00001 0.00022 1.79025 A34 1.92373 0.00001 0.00036 0.00019 0.00055 1.92427 A35 1.89431 0.00000 -0.00065 -0.00014 -0.00079 1.89352 A36 1.95860 0.00000 -0.00004 -0.00005 -0.00009 1.95850 A37 1.95648 0.00000 0.00000 0.00003 0.00004 1.95652 A38 1.93466 0.00000 0.00009 -0.00002 0.00008 1.93474 D1 0.00228 -0.00001 -0.00398 -0.00024 -0.00422 -0.00194 D2 3.13455 -0.00001 -0.00183 -0.00024 -0.00207 3.13247 D3 -3.13324 -0.00001 -0.00221 0.00001 -0.00220 -3.13544 D4 -0.00098 -0.00001 -0.00006 0.00001 -0.00005 -0.00102 D5 -3.13539 0.00001 0.00159 0.00021 0.00180 -3.13359 D6 1.18765 -0.00003 0.00172 0.00002 0.00174 1.18939 D7 -1.04093 -0.00002 0.00217 0.00013 0.00230 -1.03863 D8 0.00095 0.00001 0.00006 -0.00001 0.00004 0.00099 D9 -1.95921 -0.00003 0.00019 -0.00020 -0.00001 -1.95922 D10 2.09540 -0.00002 0.00064 -0.00009 0.00055 2.09595 D11 1.96922 0.00000 0.00017 -0.00005 0.00012 1.96934 D12 0.00094 0.00001 0.00006 -0.00001 0.00004 0.00099 D13 -2.08411 -0.00002 0.00042 -0.00001 0.00041 -2.08370 D14 -1.18034 -0.00001 0.00201 -0.00005 0.00195 -1.17838 D15 3.13457 0.00001 0.00190 -0.00001 0.00188 3.13645 D16 1.04952 -0.00003 0.00226 -0.00001 0.00225 1.05176 D17 -0.00083 -0.00001 -0.00005 0.00001 -0.00004 -0.00087 D18 1.99156 0.00000 0.00042 -0.00002 0.00040 1.99196 D19 -2.07433 0.00002 0.00079 0.00021 0.00100 -2.07333 D20 -1.99446 0.00000 0.00034 -0.00007 0.00027 -1.99418 D21 -0.00207 0.00001 0.00081 -0.00010 0.00071 -0.00136 D22 2.21523 0.00003 0.00118 0.00013 0.00131 2.21654 D23 2.06026 0.00001 0.00119 0.00035 0.00155 2.06180 D24 -2.23054 0.00002 0.00166 0.00032 0.00198 -2.22856 D25 -0.01324 0.00004 0.00203 0.00055 0.00258 -0.01066 D26 2.41943 0.00002 0.01039 0.00785 0.01823 2.43767 D27 -0.78038 0.00001 0.00980 0.00754 0.01734 -0.76304 D28 -1.58688 0.00001 0.01052 0.00802 0.01854 -1.56835 D29 1.49649 0.00000 0.00992 0.00771 0.01764 1.51413 D30 0.67560 0.00000 0.00990 0.00770 0.01759 0.69319 D31 -2.52421 0.00000 0.00930 0.00739 0.01670 -2.50752 D32 2.55407 0.00001 -0.00727 -0.00423 -0.01150 2.54258 D33 -0.53438 -0.00001 -0.00684 -0.00484 -0.01168 -0.54606 D34 -1.97573 -0.00001 -0.00749 -0.00433 -0.01183 -1.98756 D35 1.21900 -0.00002 -0.00706 -0.00495 -0.01201 1.20699 D36 0.27568 0.00001 -0.00716 -0.00407 -0.01123 0.26445 D37 -2.81277 0.00000 -0.00673 -0.00468 -0.01141 -2.82418 D38 -3.11795 0.00001 0.00003 0.00002 0.00005 -3.11790 D39 -0.02931 0.00000 -0.00054 -0.00028 -0.00082 -0.03013 D40 -3.07755 0.00001 -0.00088 0.00017 -0.00071 -3.07826 D41 0.11453 -0.00001 -0.00045 -0.00042 -0.00087 0.11366 D42 3.04811 -0.00001 -0.00418 -0.00210 -0.00628 3.04183 D43 -1.15949 -0.00002 -0.00428 -0.00221 -0.00649 -1.16597 D44 0.96481 -0.00002 -0.00429 -0.00218 -0.00647 0.95833 D45 -2.97156 0.00001 0.00850 0.00301 0.01151 -2.96005 D46 -0.88298 0.00001 0.00874 0.00303 0.01177 -0.87121 D47 1.23879 0.00001 0.00867 0.00303 0.01170 1.25049 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.040254 0.001800 NO RMS Displacement 0.011156 0.001200 NO Predicted change in Energy=-7.861951D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.749102 1.435463 -0.983014 2 1 0 -2.727012 1.071403 -0.774531 3 6 0 -1.056311 2.566620 -0.780544 4 1 0 -1.220591 3.521732 -0.339584 5 6 0 0.219957 2.042100 -1.437695 6 1 0 0.485193 2.557353 -2.387324 7 6 0 -0.596564 0.711251 -1.677168 8 1 0 -0.770471 0.513724 -2.758998 9 6 0 1.450162 1.975095 -0.574749 10 6 0 -0.101245 -0.563982 -1.044678 11 8 0 2.301826 1.122479 -0.518812 12 8 0 0.320586 -1.537868 -1.619017 13 8 0 1.532439 3.138545 0.158298 14 8 0 -0.249526 -0.518835 0.320874 15 6 0 2.683323 3.271426 1.036517 16 1 0 2.577037 4.294178 1.412881 17 1 0 2.611011 2.529675 1.837936 18 1 0 3.607253 3.136690 0.464925 19 6 0 0.266886 -1.658647 1.063322 20 1 0 -0.130224 -1.487855 2.068583 21 1 0 -0.100016 -2.593150 0.626591 22 1 0 1.361565 -1.620975 1.040682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064103 0.000000 3 C 1.341816 2.242087 0.000000 4 H 2.246296 2.909054 1.064740 0.000000 5 C 2.109961 3.172801 1.528342 2.338875 0.000000 6 H 2.867542 3.889398 2.226671 2.834249 1.112489 7 C 1.527965 2.341639 2.111326 3.174484 1.579625 8 H 2.227429 2.842036 2.865374 3.886423 2.250050 9 C 3.270042 4.278476 2.583537 3.095208 1.504184 10 C 2.591720 3.105176 3.283685 4.294549 2.655051 11 O 4.089432 5.035595 3.664851 4.265672 2.454430 12 O 3.678152 4.099915 4.409729 5.441666 3.585969 13 O 3.869314 4.825575 2.812499 2.823808 2.339229 14 O 2.787136 3.141131 3.374027 4.207773 3.141873 15 C 5.205349 6.114878 4.217029 4.146909 3.701505 16 H 5.712096 6.580577 4.582225 4.253209 4.330527 17 H 5.307131 6.119317 4.506335 4.517405 4.084682 18 H 5.803554 6.776768 4.860556 4.909539 4.036318 19 C 4.221992 4.449079 4.796205 5.569297 4.466858 20 H 4.525351 4.623463 5.041224 5.664286 4.987705 21 H 4.641124 4.721568 5.433025 6.291340 5.084211 22 H 4.807640 5.221146 5.167102 5.917778 4.567684 6 7 8 9 10 6 H 0.000000 7 C 2.254465 0.000000 8 H 2.427190 1.113381 0.000000 9 C 2.134390 2.646076 3.440605 0.000000 10 C 3.448092 1.507184 2.132653 3.012409 0.000000 11 O 2.974954 3.148263 3.850717 1.206405 2.982522 12 O 4.169919 2.429626 2.588241 3.835016 1.206756 13 O 2.813308 3.713939 4.550131 1.377586 4.221940 14 O 4.163782 2.371860 3.289859 3.148136 1.374321 15 C 4.130904 4.967519 5.825766 2.407767 5.176442 16 H 4.672680 5.697150 6.549979 3.255559 6.067496 17 H 4.729978 5.094228 6.052296 2.734260 5.023595 18 H 4.268281 5.305035 6.036398 2.661441 5.452232 19 C 5.452456 3.724547 4.517238 4.157824 2.403639 20 H 6.049592 4.368546 5.265148 4.634312 3.247581 21 H 5.996151 4.058686 4.643747 4.971431 2.628814 22 H 5.475187 4.081698 4.851813 3.943245 2.757857 11 12 13 14 15 11 O 0.000000 12 O 3.494740 0.000000 13 O 2.261627 5.147453 0.000000 14 O 3.147758 2.264207 4.071640 0.000000 15 C 2.680030 5.980276 1.453775 4.845598 0.000000 16 H 3.723822 6.949585 2.000163 5.687445 1.094974 17 H 2.762256 5.808741 2.086918 4.447197 1.094393 18 H 2.594017 6.082474 2.097350 5.315859 1.094768 19 C 3.791938 2.685594 5.043188 1.455020 5.490493 20 H 4.407191 3.715390 5.274203 2.001930 5.624230 21 H 4.570196 2.516601 5.978004 2.102047 6.504480 22 H 3.292819 2.857366 4.843638 2.080493 5.067805 16 17 18 19 20 16 H 0.000000 17 H 1.815295 0.000000 18 H 1.816520 1.801700 0.000000 19 C 6.394929 4.861789 5.874640 0.000000 20 H 6.418031 4.869098 6.158480 1.094265 0.000000 21 H 7.431026 5.921178 6.826495 1.094827 1.817121 22 H 6.050201 4.407337 5.292446 1.095561 1.816517 21 22 21 H 0.000000 22 H 1.803556 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 0.726120 2.091596 -0.777466 2 1 0 1.460840 2.505083 -1.426719 3 6 0 -0.613033 2.030619 -0.718985 4 1 0 -1.442081 2.370850 -1.293957 5 6 0 -0.637350 1.217229 0.574705 6 1 0 -1.053125 1.767188 1.447807 7 6 0 0.939080 1.290639 0.506197 8 1 0 1.369104 1.883266 1.344941 9 6 0 -1.288656 -0.137246 0.513314 10 6 0 1.718139 0.005052 0.396946 11 8 0 -0.947924 -1.175593 1.024340 12 8 0 2.466506 -0.457631 1.222859 13 8 0 -2.461100 -0.025284 -0.201239 14 8 0 1.523164 -0.578589 -0.831917 15 6 0 -3.252519 -1.236573 -0.342292 16 1 0 -4.156708 -0.871853 -0.840679 17 1 0 -2.704079 -1.953872 -0.960669 18 1 0 -3.467935 -1.659369 0.644297 19 6 0 2.156394 -1.872140 -1.038868 20 1 0 2.025931 -2.032032 -2.113499 21 1 0 3.212079 -1.827511 -0.752192 22 1 0 1.621758 -2.620023 -0.442976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3338118 0.7450773 0.5992406 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 430.6136530978 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001818 -0.000908 0.000972 Ang= 0.26 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) = -0.205575140069 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9948 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 0.000030272 -0.000079353 0.000075998 2 1 -0.000038628 0.000025193 -0.000061998 3 6 -0.000041210 0.000081727 -0.000085435 4 1 0.000006361 -0.000018230 0.000090841 5 6 0.000094620 -0.000118334 0.000136328 6 1 0.000005007 -0.000000473 -0.000057521 7 6 -0.000014168 0.000095407 -0.000119263 8 1 -0.000025698 -0.000035671 0.000025888 9 6 -0.000034851 -0.000031415 -0.000094376 10 6 -0.000049747 0.000036621 -0.000047681 11 8 0.000003732 0.000039215 0.000006501 12 8 0.000031257 -0.000015739 0.000023935 13 8 0.000018864 0.000024699 0.000083718 14 8 0.000033045 0.000000211 0.000067272 15 6 -0.000037566 -0.000009334 -0.000062193 16 1 0.000005937 0.000015224 0.000004488 17 1 -0.000006271 -0.000001680 0.000012613 18 1 0.000020205 -0.000007590 0.000004334 19 6 0.000009661 0.000012349 -0.000028951 20 1 -0.000014529 0.000004304 0.000022456 21 1 0.000002818 -0.000013621 -0.000001690 22 1 0.000000888 -0.000003511 0.000004739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136328 RMS 0.000048747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060895 RMS 0.000021983 Search for a local minimum. Step number 26 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 17 18 19 20 21 22 23 24 25 26 DE= -1.35D-06 DEPred=-7.86D-07 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 5.74D-02 DXNew= 5.0454D+00 1.7219D-01 Trust test= 1.71D+00 RLast= 5.74D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00018 0.00054 0.00246 0.01042 0.01294 Eigenvalues --- 0.01311 0.01355 0.01788 0.03126 0.03545 Eigenvalues --- 0.03848 0.03898 0.04553 0.04923 0.05321 Eigenvalues --- 0.07532 0.07904 0.09180 0.10392 0.10443 Eigenvalues --- 0.11003 0.11051 0.13248 0.15003 0.15600 Eigenvalues --- 0.15992 0.16005 0.16024 0.16069 0.16191 Eigenvalues --- 0.16226 0.20246 0.21484 0.23377 0.25010 Eigenvalues --- 0.25165 0.25524 0.25920 0.28061 0.29162 Eigenvalues --- 0.32939 0.36171 0.37022 0.37114 0.37221 Eigenvalues --- 0.37228 0.37234 0.37236 0.37263 0.37273 Eigenvalues --- 0.37853 0.40873 0.41242 0.41756 0.45856 Eigenvalues --- 0.47060 0.50511 0.59082 0.81046 0.84988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.40626192D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.28036 -1.29302 -0.59623 0.93020 -0.32132 Iteration 1 RMS(Cart)= 0.01878129 RMS(Int)= 0.00011956 Iteration 2 RMS(Cart)= 0.00017158 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01086 0.00001 -0.00003 -0.00001 -0.00004 2.01082 R2 2.53566 0.00003 0.00001 0.00004 0.00006 2.53572 R3 2.88743 -0.00002 0.00016 0.00003 0.00019 2.88762 R4 2.01207 0.00002 0.00010 0.00000 0.00010 2.01217 R5 2.88815 0.00006 -0.00030 0.00006 -0.00025 2.88790 R6 2.10230 0.00005 0.00044 -0.00004 0.00040 2.10270 R7 2.98506 -0.00003 -0.00008 -0.00001 -0.00008 2.98498 R8 2.84250 -0.00005 -0.00011 -0.00003 -0.00015 2.84235 R9 2.10398 -0.00001 -0.00010 -0.00003 -0.00012 2.10386 R10 2.84817 0.00000 0.00005 0.00009 0.00014 2.84830 R11 2.27977 -0.00002 0.00008 0.00001 0.00010 2.27987 R12 2.60326 0.00004 0.00000 -0.00024 -0.00024 2.60302 R13 2.28044 0.00001 0.00001 0.00001 0.00001 2.28045 R14 2.59709 0.00006 0.00006 0.00003 0.00010 2.59719 R15 2.74724 -0.00004 0.00007 -0.00015 -0.00008 2.74715 R16 2.74959 0.00000 0.00004 -0.00006 -0.00003 2.74957 R17 2.06920 0.00002 0.00002 -0.00001 0.00000 2.06921 R18 2.06810 0.00001 -0.00001 -0.00001 -0.00001 2.06809 R19 2.06881 0.00002 0.00005 0.00000 0.00004 2.06885 R20 2.06786 0.00003 0.00004 0.00002 0.00006 2.06792 R21 2.06892 0.00001 0.00008 0.00003 0.00010 2.06903 R22 2.07031 0.00000 -0.00005 -0.00003 -0.00008 2.07023 A1 2.39402 0.00000 0.00017 -0.00003 0.00014 2.39416 A2 2.23960 0.00001 -0.00004 0.00003 -0.00001 2.23959 A3 1.64954 -0.00001 -0.00014 0.00000 -0.00014 1.64940 A4 2.40244 -0.00001 -0.00024 -0.00004 -0.00028 2.40215 A5 1.64783 -0.00001 0.00012 -0.00002 0.00010 1.64793 A6 2.23290 0.00002 0.00014 0.00005 0.00019 2.23309 A7 1.99015 0.00000 -0.00026 0.00003 -0.00023 1.98992 A8 1.49340 -0.00001 0.00006 0.00001 0.00007 1.49346 A9 2.03933 0.00001 0.00146 0.00042 0.00188 2.04121 A10 1.96497 -0.00001 -0.00009 -0.00003 -0.00012 1.96485 A11 1.89163 -0.00001 -0.00068 -0.00017 -0.00085 1.89077 A12 2.06258 0.00003 -0.00031 -0.00021 -0.00052 2.06206 A13 1.49242 0.00003 -0.00003 0.00001 -0.00002 1.49240 A14 1.99073 -0.00001 0.00033 0.00007 0.00040 1.99112 A15 2.04685 -0.00002 -0.00107 -0.00019 -0.00125 2.04560 A16 1.95791 0.00003 0.00046 0.00007 0.00053 1.95844 A17 2.07072 -0.00006 0.00026 -0.00006 0.00020 2.07091 A18 1.88492 0.00002 0.00008 0.00008 0.00016 1.88508 A19 2.25939 0.00002 -0.00095 -0.00041 -0.00135 2.25803 A20 1.89284 0.00001 0.00078 0.00032 0.00110 1.89394 A21 2.12945 -0.00004 0.00012 0.00006 0.00018 2.12963 A22 2.21178 0.00004 -0.00002 0.00000 -0.00002 2.21175 A23 1.93234 0.00000 0.00028 0.00015 0.00043 1.93277 A24 2.13782 -0.00004 -0.00021 -0.00013 -0.00035 2.13748 A25 2.03301 -0.00002 0.00011 -0.00017 -0.00006 2.03295 A26 2.02972 0.00001 0.00031 -0.00003 0.00028 2.03000 A27 1.78869 0.00001 0.00013 -0.00004 0.00009 1.78878 A28 1.90511 -0.00001 -0.00036 -0.00020 -0.00056 1.90455 A29 1.91927 0.00002 0.00042 0.00008 0.00049 1.91976 A30 1.95514 -0.00001 -0.00012 0.00004 -0.00009 1.95506 A31 1.95663 -0.00001 -0.00007 0.00007 -0.00001 1.95663 A32 1.93338 -0.00001 0.00001 0.00005 0.00007 1.93344 A33 1.79025 -0.00001 0.00010 0.00000 0.00009 1.79034 A34 1.92427 0.00001 0.00036 0.00014 0.00050 1.92478 A35 1.89352 0.00001 -0.00035 -0.00015 -0.00051 1.89301 A36 1.95850 0.00000 -0.00012 -0.00003 -0.00015 1.95836 A37 1.95652 0.00000 -0.00001 0.00005 0.00004 1.95656 A38 1.93474 -0.00001 0.00003 -0.00001 0.00002 1.93476 D1 -0.00194 0.00002 -0.00326 0.00083 -0.00243 -0.00437 D2 3.13247 0.00000 -0.00152 0.00035 -0.00117 3.13131 D3 -3.13544 0.00002 -0.00154 0.00060 -0.00094 -3.13638 D4 -0.00102 -0.00001 0.00020 0.00012 0.00032 -0.00070 D5 -3.13359 0.00000 0.00129 -0.00032 0.00098 -3.13261 D6 1.18939 -0.00004 0.00077 -0.00041 0.00036 1.18976 D7 -1.03863 -0.00005 0.00135 -0.00042 0.00093 -1.03770 D8 0.00099 0.00001 -0.00019 -0.00012 -0.00031 0.00068 D9 -1.95922 -0.00004 -0.00071 -0.00021 -0.00092 -1.96014 D10 2.09595 -0.00005 -0.00014 -0.00022 -0.00036 2.09559 D11 1.96934 -0.00001 -0.00029 -0.00014 -0.00043 1.96891 D12 0.00099 0.00001 -0.00019 -0.00012 -0.00031 0.00068 D13 -2.08370 -0.00002 -0.00015 0.00003 -0.00012 -2.08382 D14 -1.17838 -0.00003 0.00120 -0.00055 0.00065 -1.17774 D15 3.13645 -0.00002 0.00129 -0.00052 0.00077 3.13722 D16 1.05176 -0.00004 0.00133 -0.00037 0.00096 1.05272 D17 -0.00087 -0.00001 0.00017 0.00010 0.00027 -0.00060 D18 1.99196 0.00000 0.00056 0.00019 0.00075 1.99270 D19 -2.07333 0.00001 0.00137 0.00033 0.00169 -2.07164 D20 -1.99418 0.00000 0.00044 0.00007 0.00051 -1.99367 D21 -0.00136 0.00000 0.00082 0.00016 0.00098 -0.00037 D22 2.21654 0.00001 0.00163 0.00030 0.00193 2.21847 D23 2.06180 0.00000 0.00182 0.00055 0.00237 2.06417 D24 -2.22856 0.00001 0.00221 0.00064 0.00284 -2.22571 D25 -0.01066 0.00001 0.00302 0.00077 0.00379 -0.00687 D26 2.43767 0.00001 0.02113 0.00807 0.02919 2.46686 D27 -0.76304 0.00000 0.02016 0.00761 0.02777 -0.73527 D28 -1.56835 0.00001 0.02138 0.00831 0.02969 -1.53866 D29 1.51413 0.00000 0.02042 0.00785 0.02826 1.54239 D30 0.69319 0.00001 0.02032 0.00792 0.02824 0.72143 D31 -2.50752 0.00000 0.01936 0.00746 0.02682 -2.48070 D32 2.54258 0.00001 -0.01215 -0.00473 -0.01688 2.52570 D33 -0.54606 -0.00002 -0.01311 -0.00514 -0.01825 -0.56431 D34 -1.98756 0.00001 -0.01272 -0.00488 -0.01760 -2.00516 D35 1.20699 -0.00002 -0.01368 -0.00529 -0.01897 1.18802 D36 0.26445 0.00002 -0.01177 -0.00475 -0.01651 0.24794 D37 -2.82418 -0.00001 -0.01273 -0.00516 -0.01789 -2.84207 D38 -3.11790 0.00000 0.00024 -0.00001 0.00023 -3.11767 D39 -0.03013 0.00000 -0.00069 -0.00045 -0.00113 -0.03127 D40 -3.07826 0.00002 -0.00036 -0.00013 -0.00049 -3.07875 D41 0.11366 -0.00001 -0.00128 -0.00053 -0.00181 0.11185 D42 3.04183 -0.00001 -0.00520 -0.00226 -0.00746 3.03437 D43 -1.16597 -0.00002 -0.00543 -0.00233 -0.00776 -1.17373 D44 0.95833 -0.00002 -0.00538 -0.00235 -0.00773 0.95061 D45 -2.96005 0.00001 0.00730 0.00238 0.00967 -2.95038 D46 -0.87121 0.00000 0.00738 0.00241 0.00979 -0.86142 D47 1.25049 0.00001 0.00741 0.00239 0.00980 1.26030 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.061960 0.001800 NO RMS Displacement 0.018797 0.001200 NO Predicted change in Energy=-5.083960D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750397 1.439852 -0.987819 2 1 0 -2.728485 1.077893 -0.776646 3 6 0 -1.055110 2.570180 -0.789111 4 1 0 -1.217579 3.527080 -0.351241 5 6 0 0.219358 2.041522 -1.446137 6 1 0 0.484197 2.553708 -2.397781 7 6 0 -0.599703 0.711437 -1.680853 8 1 0 -0.774791 0.510215 -2.761745 9 6 0 1.451774 1.973557 -0.586564 10 6 0 -0.107304 -0.562597 -1.043508 11 8 0 2.314914 1.131365 -0.551402 12 8 0 0.296852 -1.545816 -1.614662 13 8 0 1.520877 3.122190 0.170574 14 8 0 -0.233378 -0.503120 0.323776 15 6 0 2.672054 3.251280 1.048902 16 1 0 2.558020 4.267281 1.440963 17 1 0 2.606538 2.496887 1.839016 18 1 0 3.596412 3.132699 0.474389 19 6 0 0.282645 -1.641202 1.069118 20 1 0 -0.105235 -1.461989 2.076547 21 1 0 -0.092719 -2.576637 0.641533 22 1 0 1.377236 -1.609361 1.037147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064080 0.000000 3 C 1.341846 2.242155 0.000000 4 H 2.246251 2.909007 1.064793 0.000000 5 C 2.109975 3.172787 1.528212 2.338903 0.000000 6 H 2.867416 3.889400 2.226557 2.834047 1.112699 7 C 1.528065 2.341708 2.111285 3.174505 1.579582 8 H 2.227745 2.842499 2.865889 3.886910 2.250346 9 C 3.271046 4.279359 2.584850 3.097460 1.504106 10 C 2.590880 3.103710 3.282887 4.293879 2.655232 11 O 4.100290 5.048710 3.672024 4.272941 2.453629 12 O 3.674013 4.091306 4.410301 5.442794 3.592130 13 O 3.856600 4.809724 2.803822 2.816978 2.339989 14 O 2.792270 3.152156 3.370302 4.203190 3.132534 15 C 5.194957 6.100988 4.211168 4.143152 3.701952 16 H 5.696998 6.560268 4.572536 4.244412 4.331130 17 H 5.300114 6.108822 4.507781 4.525748 4.086345 18 H 5.795873 6.766952 4.852784 4.900174 4.035292 19 C 4.225772 4.457267 4.793573 5.565899 4.460154 20 H 4.529634 4.633913 5.037127 5.658822 4.978881 21 H 4.640568 4.723779 5.427953 6.285402 5.077712 22 H 4.814590 5.231456 5.169148 5.919773 4.564683 6 7 8 9 10 6 H 0.000000 7 C 2.254504 0.000000 8 H 2.427629 1.113317 0.000000 9 C 2.133843 2.645557 3.439531 0.000000 10 C 3.448954 1.507258 2.132792 3.011910 0.000000 11 O 2.963731 3.153885 3.849379 1.206455 2.996468 12 O 4.177854 2.429687 2.586790 3.844062 1.206764 13 O 2.827424 3.706261 4.548736 1.377458 4.207448 14 O 4.155236 2.372315 3.292479 3.130876 1.374372 15 C 4.141612 4.960520 5.823676 2.407573 5.162235 16 H 4.687540 5.688671 6.548735 3.255121 6.050146 17 H 4.738988 5.085007 6.045433 2.736932 5.003432 18 H 4.274398 5.302354 6.037996 2.658704 5.447636 19 C 5.445850 3.725022 4.519101 4.144229 2.403880 20 H 6.040932 4.368791 5.267539 4.617295 3.247099 21 H 5.990885 4.057332 4.645017 4.959632 2.626011 22 H 5.470594 4.084350 4.853391 3.934374 2.762010 11 12 13 14 15 11 O 0.000000 12 O 3.517157 0.000000 13 O 2.261665 5.145442 0.000000 14 O 3.151393 2.264045 4.030354 0.000000 15 C 2.680030 5.978986 1.453731 4.802381 0.000000 16 H 3.723249 6.945633 2.000197 5.638859 1.094977 17 H 2.768356 5.797067 2.086471 4.400128 1.094386 18 H 2.588401 6.094237 2.097680 5.282912 1.094790 19 C 3.800439 2.685512 5.003049 1.455007 5.444820 20 H 4.414604 3.713990 5.224143 2.002013 5.566354 21 H 4.579200 2.510931 5.941559 2.102434 6.463322 22 H 3.303681 2.864150 4.812396 2.080083 5.030161 16 17 18 19 20 16 H 0.000000 17 H 1.815239 0.000000 18 H 1.816535 1.801753 0.000000 19 C 6.342379 4.808015 5.841651 0.000000 20 H 6.349916 4.804460 6.113940 1.094295 0.000000 21 H 7.382731 5.870316 6.799570 1.094882 1.817103 22 H 6.007682 4.360671 5.265793 1.095521 1.816533 21 22 21 H 0.000000 22 H 1.803580 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 0.729433 2.089327 -0.786589 2 1 0 1.462232 2.496977 -1.441641 3 6 0 -0.609625 2.033297 -0.720761 4 1 0 -1.440388 2.375187 -1.292362 5 6 0 -0.630052 1.224969 0.576012 6 1 0 -1.038995 1.780171 1.449290 7 6 0 0.946218 1.292002 0.498813 8 1 0 1.383572 1.885347 1.333160 9 6 0 -1.286015 -0.127637 0.525960 10 6 0 1.719889 0.003208 0.388043 11 8 0 -0.959005 -1.157210 1.063156 12 8 0 2.483898 -0.452171 1.203641 13 8 0 -2.444422 -0.024941 -0.212237 14 8 0 1.497437 -0.594909 -0.829194 15 6 0 -3.237357 -1.236023 -0.345907 16 1 0 -4.134315 -0.876184 -0.860645 17 1 0 -2.682944 -1.962958 -0.947465 18 1 0 -3.466220 -1.644729 0.643611 19 6 0 2.123762 -1.892076 -1.034427 20 1 0 1.978732 -2.059886 -2.106009 21 1 0 3.183339 -1.849278 -0.761975 22 1 0 1.594211 -2.633198 -0.425756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3280794 0.7492247 0.6016963 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 430.7633021382 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002867 -0.001466 0.001744 Ang= 0.42 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) = -0.205576519328 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9948 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 0.000105618 -0.000106148 0.000134643 2 1 -0.000051447 0.000049837 -0.000103077 3 6 -0.000135497 0.000125871 -0.000147326 4 1 0.000034838 -0.000052321 0.000130396 5 6 0.000116788 -0.000084310 0.000003377 6 1 -0.000016042 -0.000039019 -0.000010374 7 6 -0.000040107 0.000042356 -0.000022365 8 1 -0.000019104 -0.000024121 0.000015403 9 6 -0.000036313 0.000040823 -0.000054869 10 6 -0.000024083 0.000052191 -0.000048927 11 8 0.000014365 -0.000016957 -0.000000784 12 8 0.000021423 -0.000004295 0.000014546 13 8 -0.000003526 0.000000562 0.000055212 14 8 0.000021829 -0.000001076 0.000045388 15 6 -0.000013874 0.000010622 -0.000031334 16 1 0.000008397 0.000013102 0.000005819 17 1 -0.000003046 -0.000001451 0.000012690 18 1 0.000020458 -0.000008115 0.000006061 19 6 0.000006941 0.000018585 -0.000021036 20 1 -0.000011147 0.000001172 0.000016924 21 1 0.000002115 -0.000011398 -0.000000324 22 1 0.000001413 -0.000005912 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147326 RMS 0.000052665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080366 RMS 0.000020208 Search for a local minimum. Step number 27 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 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.38D-06 DEPred=-5.08D-07 R= 2.71D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 5.0454D+00 2.5505D-01 Trust test= 2.71D+00 RLast= 8.50D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00013 0.00051 0.00236 0.00843 0.01294 Eigenvalues --- 0.01309 0.01335 0.01773 0.03359 0.03567 Eigenvalues --- 0.03853 0.03899 0.04547 0.04839 0.05341 Eigenvalues --- 0.07270 0.07883 0.08327 0.10392 0.10440 Eigenvalues --- 0.11004 0.11042 0.13237 0.15045 0.15597 Eigenvalues --- 0.15995 0.16005 0.16022 0.16051 0.16127 Eigenvalues --- 0.16227 0.19975 0.21372 0.23364 0.25006 Eigenvalues --- 0.25069 0.25305 0.25950 0.28123 0.29083 Eigenvalues --- 0.32508 0.36311 0.36800 0.37101 0.37220 Eigenvalues --- 0.37228 0.37233 0.37236 0.37253 0.37264 Eigenvalues --- 0.37417 0.40797 0.40981 0.41696 0.46087 Eigenvalues --- 0.46828 0.50336 0.58881 0.81059 0.85090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.38106070D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.13894 -1.43193 -0.54890 1.20096 -0.35906 Iteration 1 RMS(Cart)= 0.01262732 RMS(Int)= 0.00004992 Iteration 2 RMS(Cart)= 0.00007483 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01082 0.00001 0.00002 -0.00002 0.00000 2.01082 R2 2.53572 0.00001 0.00007 -0.00003 0.00003 2.53575 R3 2.88762 -0.00003 0.00000 -0.00003 -0.00002 2.88760 R4 2.01217 0.00000 0.00007 -0.00002 0.00005 2.01221 R5 2.88790 0.00008 0.00007 -0.00002 0.00005 2.88795 R6 2.10270 -0.00001 0.00019 0.00006 0.00025 2.10294 R7 2.98498 -0.00003 -0.00012 0.00002 -0.00010 2.98488 R8 2.84235 -0.00002 -0.00013 0.00000 -0.00013 2.84222 R9 2.10386 -0.00001 -0.00003 -0.00006 -0.00009 2.10377 R10 2.84830 -0.00003 -0.00001 -0.00003 -0.00004 2.84827 R11 2.27987 0.00002 0.00011 -0.00001 0.00010 2.27997 R12 2.60302 0.00004 -0.00004 0.00004 0.00000 2.60302 R13 2.28045 0.00000 -0.00002 0.00002 0.00000 2.28046 R14 2.59719 0.00004 0.00014 0.00002 0.00016 2.59735 R15 2.74715 0.00001 -0.00014 0.00010 -0.00004 2.74712 R16 2.74957 0.00000 -0.00015 0.00012 -0.00002 2.74954 R17 2.06921 0.00001 0.00005 -0.00001 0.00005 2.06925 R18 2.06809 0.00001 0.00004 -0.00001 0.00002 2.06811 R19 2.06885 0.00001 0.00006 0.00002 0.00008 2.06893 R20 2.06792 0.00002 0.00011 -0.00001 0.00010 2.06802 R21 2.06903 0.00001 0.00008 0.00003 0.00010 2.06913 R22 2.07023 0.00000 -0.00005 0.00001 -0.00005 2.07019 A1 2.39416 -0.00002 -0.00005 -0.00003 -0.00007 2.39409 A2 2.23959 0.00001 0.00009 0.00002 0.00011 2.23970 A3 1.64940 0.00001 -0.00005 0.00001 -0.00004 1.64936 A4 2.40215 0.00000 -0.00029 0.00007 -0.00023 2.40193 A5 1.64793 -0.00002 -0.00002 0.00001 -0.00001 1.64792 A6 2.23309 0.00002 0.00030 -0.00008 0.00023 2.23332 A7 1.98992 0.00001 0.00012 -0.00026 -0.00015 1.98977 A8 1.49346 -0.00002 0.00000 -0.00001 -0.00001 1.49345 A9 2.04121 0.00000 0.00084 0.00031 0.00115 2.04236 A10 1.96485 -0.00001 -0.00015 -0.00018 -0.00033 1.96452 A11 1.89077 0.00000 -0.00052 -0.00001 -0.00054 1.89024 A12 2.06206 0.00002 -0.00014 0.00013 0.00000 2.06205 A13 1.49240 0.00003 0.00007 -0.00001 0.00006 1.49246 A14 1.99112 -0.00001 -0.00001 0.00026 0.00025 1.99137 A15 2.04560 0.00000 -0.00050 -0.00020 -0.00070 2.04489 A16 1.95844 0.00001 0.00051 0.00015 0.00067 1.95911 A17 2.07091 -0.00005 -0.00034 -0.00010 -0.00044 2.07047 A18 1.88508 0.00002 0.00023 -0.00006 0.00017 1.88526 A19 2.25803 -0.00002 -0.00082 -0.00002 -0.00085 2.25719 A20 1.89394 0.00003 0.00078 -0.00002 0.00076 1.89470 A21 2.12963 -0.00001 -0.00001 0.00005 0.00004 2.12967 A22 2.21175 0.00002 0.00019 -0.00017 0.00002 2.21177 A23 1.93277 0.00000 0.00028 0.00005 0.00032 1.93309 A24 2.13748 -0.00002 -0.00040 0.00012 -0.00028 2.13719 A25 2.03295 0.00002 -0.00009 0.00019 0.00010 2.03305 A26 2.03000 0.00000 -0.00001 0.00021 0.00020 2.03020 A27 1.78878 0.00001 0.00007 0.00010 0.00017 1.78895 A28 1.90455 0.00000 -0.00028 -0.00019 -0.00047 1.90407 A29 1.91976 0.00002 0.00037 0.00022 0.00059 1.92035 A30 1.95506 -0.00001 -0.00011 -0.00004 -0.00015 1.95491 A31 1.95663 -0.00001 -0.00002 -0.00005 -0.00007 1.95656 A32 1.93344 -0.00001 -0.00002 -0.00003 -0.00005 1.93339 A33 1.79034 0.00000 -0.00007 0.00016 0.00008 1.79043 A34 1.92478 0.00001 0.00028 0.00025 0.00053 1.92531 A35 1.89301 0.00001 -0.00016 -0.00029 -0.00045 1.89256 A36 1.95836 0.00000 -0.00008 -0.00006 -0.00014 1.95821 A37 1.95656 0.00000 0.00008 -0.00003 0.00005 1.95661 A38 1.93476 -0.00001 -0.00003 -0.00002 -0.00006 1.93470 D1 -0.00437 0.00006 0.00096 0.00130 0.00226 -0.00212 D2 3.13131 0.00002 0.00037 0.00080 0.00117 3.13248 D3 -3.13638 0.00004 0.00088 0.00083 0.00170 -3.13468 D4 -0.00070 0.00000 0.00029 0.00033 0.00062 -0.00008 D5 -3.13261 -0.00001 -0.00035 -0.00073 -0.00108 -3.13369 D6 1.18976 -0.00004 -0.00094 -0.00092 -0.00186 1.18789 D7 -1.03770 -0.00006 -0.00081 -0.00089 -0.00170 -1.03939 D8 0.00068 0.00000 -0.00028 -0.00032 -0.00060 0.00008 D9 -1.96014 -0.00003 -0.00087 -0.00051 -0.00138 -1.96153 D10 2.09559 -0.00004 -0.00073 -0.00049 -0.00122 2.09437 D11 1.96891 -0.00001 -0.00043 -0.00055 -0.00099 1.96792 D12 0.00068 0.00000 -0.00028 -0.00032 -0.00060 0.00008 D13 -2.08382 -0.00001 -0.00029 -0.00053 -0.00082 -2.08464 D14 -1.17774 -0.00005 -0.00094 -0.00097 -0.00191 -1.17965 D15 3.13722 -0.00003 -0.00078 -0.00074 -0.00153 3.13569 D16 1.05272 -0.00004 -0.00080 -0.00095 -0.00175 1.05097 D17 -0.00060 0.00000 0.00024 0.00028 0.00053 -0.00007 D18 1.99270 0.00000 0.00031 0.00058 0.00089 1.99359 D19 -2.07164 -0.00001 0.00085 0.00054 0.00140 -2.07024 D20 -1.99367 0.00000 0.00013 0.00059 0.00072 -1.99295 D21 -0.00037 0.00000 0.00020 0.00088 0.00109 0.00071 D22 2.21847 -0.00001 0.00074 0.00085 0.00159 2.22007 D23 2.06417 0.00000 0.00118 0.00066 0.00184 2.06602 D24 -2.22571 0.00000 0.00125 0.00096 0.00221 -2.22351 D25 -0.00687 -0.00001 0.00179 0.00092 0.00271 -0.00415 D26 2.46686 -0.00001 0.01885 0.00035 0.01920 2.48606 D27 -0.73527 0.00000 0.01790 0.00057 0.01847 -0.71680 D28 -1.53866 0.00000 0.01925 0.00024 0.01948 -1.51918 D29 1.54239 0.00001 0.01829 0.00046 0.01875 1.56114 D30 0.72143 0.00000 0.01841 0.00008 0.01849 0.73992 D31 -2.48070 0.00001 0.01745 0.00030 0.01776 -2.46294 D32 2.52570 0.00001 -0.01010 -0.00115 -0.01125 2.51445 D33 -0.56431 -0.00001 -0.01161 -0.00094 -0.01255 -0.57686 D34 -2.00516 0.00001 -0.01055 -0.00136 -0.01191 -2.01706 D35 1.18802 -0.00001 -0.01206 -0.00115 -0.01321 1.17481 D36 0.24794 0.00001 -0.00989 -0.00128 -0.01117 0.23677 D37 -2.84207 -0.00002 -0.01140 -0.00107 -0.01247 -2.85454 D38 -3.11767 0.00000 0.00010 -0.00012 -0.00002 -3.11769 D39 -0.03127 0.00000 -0.00080 0.00008 -0.00072 -0.03199 D40 -3.07875 0.00001 0.00017 0.00009 0.00026 -3.07849 D41 0.11185 -0.00001 -0.00129 0.00030 -0.00099 0.11086 D42 3.03437 -0.00001 -0.00447 -0.00300 -0.00747 3.02690 D43 -1.17373 -0.00002 -0.00468 -0.00309 -0.00776 -1.18150 D44 0.95061 -0.00002 -0.00465 -0.00310 -0.00776 0.94285 D45 -2.95038 0.00000 0.00433 0.00433 0.00866 -2.94172 D46 -0.86142 0.00000 0.00432 0.00447 0.00879 -0.85264 D47 1.26030 0.00000 0.00435 0.00441 0.00875 1.26905 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.040455 0.001800 NO RMS Displacement 0.012634 0.001200 NO Predicted change in Energy=-2.217627D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.751819 1.442914 -0.991569 2 1 0 -2.730674 1.083178 -0.780159 3 6 0 -1.054538 2.572321 -0.794505 4 1 0 -1.215156 3.529662 -0.356854 5 6 0 0.218697 2.040799 -1.451671 6 1 0 0.483208 2.550969 -2.404641 7 6 0 -0.602406 0.711545 -1.683592 8 1 0 -0.778200 0.507739 -2.763835 9 6 0 1.452591 1.972125 -0.594400 10 6 0 -0.111825 -0.561440 -1.042810 11 8 0 2.323137 1.137056 -0.572810 12 8 0 0.280551 -1.550872 -1.611448 13 8 0 1.513227 3.110567 0.178689 14 8 0 -0.222456 -0.492127 0.325433 15 6 0 2.664512 3.237073 1.057219 16 1 0 2.546949 4.249429 1.457647 17 1 0 2.601916 2.476098 1.841250 18 1 0 3.589286 3.126533 0.481690 19 6 0 0.294193 -1.628534 1.072869 20 1 0 -0.089109 -1.444803 2.081292 21 1 0 -0.084568 -2.565090 0.650627 22 1 0 1.388664 -1.598719 1.036075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064079 0.000000 3 C 1.341863 2.242140 0.000000 4 H 2.246194 2.908826 1.064818 0.000000 5 C 2.109998 3.172816 1.528237 2.339074 0.000000 6 H 2.867037 3.888752 2.226579 2.834733 1.112830 7 C 1.528052 2.341757 2.111252 3.174504 1.579530 8 H 2.227871 2.842227 2.866553 3.887995 2.250745 9 C 3.272010 4.280706 2.585724 3.098261 1.504036 10 C 2.590297 3.103567 3.281894 4.292434 2.654819 11 O 4.107818 5.058350 3.676659 4.276765 2.453124 12 O 3.671175 4.086164 4.410281 5.442699 3.595756 13 O 3.848518 4.800041 2.798254 2.811853 2.340573 14 O 2.796038 3.161499 3.367115 4.198304 3.125449 15 C 5.188498 6.092886 4.207387 4.139690 3.702379 16 H 5.688110 6.548758 4.566791 4.238385 4.331620 17 H 5.295974 6.103157 4.508449 4.528984 4.088098 18 H 5.790722 6.760877 4.847774 4.893703 4.034547 19 C 4.228695 4.465077 4.790965 5.561406 4.454550 20 H 4.532769 4.642893 5.033841 5.653127 4.972525 21 H 4.641188 4.728518 5.424227 6.280068 5.072065 22 H 4.819284 5.240250 5.168929 5.917805 4.561118 6 7 8 9 10 6 H 0.000000 7 C 2.254317 0.000000 8 H 2.427954 1.113267 0.000000 9 C 2.133480 2.645451 3.439084 0.000000 10 C 3.449020 1.507237 2.132868 3.011216 0.000000 11 O 2.956365 3.158116 3.849015 1.206506 3.005799 12 O 4.182741 2.429681 2.585890 3.849619 1.206765 13 O 2.836844 3.701256 4.547944 1.377459 4.197200 14 O 4.148698 2.372630 3.294261 3.118398 1.374457 15 C 4.148892 4.956116 5.822541 2.407632 5.152366 16 H 4.696921 5.683524 6.548112 3.254940 6.038695 17 H 4.745748 5.079945 6.042055 2.739951 4.990875 18 H 4.279007 5.300084 6.038745 2.656331 5.442744 19 C 5.440317 3.725311 4.520396 4.133572 2.404088 20 H 6.034678 4.368944 5.269015 4.605601 3.246670 21 H 5.985908 4.056239 4.645638 4.949674 2.623563 22 H 5.466103 4.086352 4.855077 3.925998 2.765714 11 12 13 14 15 11 O 0.000000 12 O 3.532121 0.000000 13 O 2.261736 5.143257 0.000000 14 O 3.152953 2.263948 4.001691 0.000000 15 C 2.680225 5.977413 1.453711 4.772528 0.000000 16 H 3.722864 6.942578 2.000331 5.606591 1.095002 17 H 2.774606 5.790193 2.086122 4.368653 1.094398 18 H 2.583239 6.099759 2.098115 5.258182 1.094833 19 C 3.804387 2.685474 4.974403 1.454994 5.412282 20 H 4.419183 3.712712 5.190258 2.002103 5.527306 21 H 4.582546 2.505780 5.915129 2.102841 6.433339 22 H 3.308506 2.870466 4.788319 2.079727 5.001312 16 17 18 19 20 16 H 0.000000 17 H 1.815180 0.000000 18 H 1.816550 1.801768 0.000000 19 C 6.306617 4.771163 5.815307 0.000000 20 H 6.305713 4.761585 6.081646 1.094347 0.000000 21 H 7.349411 5.835097 6.776453 1.094936 1.817104 22 H 5.976636 4.327172 5.241954 1.095495 1.816585 21 22 21 H 0.000000 22 H 1.803568 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 0.732893 2.088080 -0.792434 2 1 0 1.464420 2.493111 -1.450524 3 6 0 -0.606085 2.035267 -0.722114 4 1 0 -1.437789 2.377005 -1.292484 5 6 0 -0.624114 1.230343 0.576840 6 1 0 -1.028103 1.789262 1.450220 7 6 0 0.951996 1.292803 0.493829 8 1 0 1.394695 1.886175 1.325268 9 6 0 -1.283860 -0.120604 0.534394 10 6 0 1.721014 0.001358 0.381812 11 8 0 -0.966533 -1.144253 1.088562 12 8 0 2.495188 -0.449946 1.190057 13 8 0 -2.432863 -0.023892 -0.219153 14 8 0 1.479266 -0.606277 -0.827100 15 6 0 -3.227430 -1.234400 -0.348039 16 1 0 -4.120611 -0.877035 -0.871056 17 1 0 -2.670594 -1.966746 -0.940753 18 1 0 -3.463202 -1.635450 0.643035 19 6 0 2.099337 -1.906639 -1.031006 20 1 0 1.946156 -2.078704 -2.100830 21 1 0 3.161042 -1.867175 -0.766223 22 1 0 1.571021 -2.642754 -0.415273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3241458 0.7522920 0.6034401 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 430.8776179060 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001901 -0.001037 0.001434 Ang= 0.30 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) = -0.205577767222 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9948 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 0.000093775 -0.000080158 0.000133117 2 1 -0.000038389 0.000042201 -0.000091978 3 6 -0.000123823 0.000102028 -0.000131878 4 1 0.000043776 -0.000048584 0.000099981 5 6 0.000084622 0.000001027 -0.000066349 6 1 -0.000030381 -0.000046151 0.000023310 7 6 -0.000033544 0.000006363 0.000016182 8 1 -0.000002996 -0.000008775 0.000002303 9 6 -0.000001051 0.000088385 0.000033095 10 6 0.000005487 0.000017700 0.000008873 11 8 0.000001118 -0.000024460 -0.000013874 12 8 0.000006938 -0.000006493 -0.000000945 13 8 -0.000011754 -0.000044398 0.000005864 14 8 0.000011806 -0.000015130 0.000000994 15 6 0.000007213 0.000010040 -0.000008257 16 1 0.000001920 0.000000457 -0.000006685 17 1 -0.000009557 0.000001914 0.000000374 18 1 0.000002022 -0.000008030 0.000001514 19 6 -0.000002621 0.000018006 0.000001406 20 1 -0.000001743 -0.000003694 -0.000000600 21 1 -0.000002514 -0.000001584 -0.000001384 22 1 -0.000000304 -0.000000664 -0.000005063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133117 RMS 0.000044770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054879 RMS 0.000014077 Search for a local minimum. Step number 28 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 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -1.25D-06 DEPred=-2.22D-07 R= 5.63D+00 TightC=F SS= 1.41D+00 RLast= 5.87D-02 DXNew= 5.0454D+00 1.7612D-01 Trust test= 5.63D+00 RLast= 5.87D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00049 0.00225 0.00622 0.01291 Eigenvalues --- 0.01299 0.01362 0.01754 0.01990 0.03551 Eigenvalues --- 0.03831 0.03887 0.04429 0.04652 0.05274 Eigenvalues --- 0.07406 0.07878 0.08228 0.10391 0.10443 Eigenvalues --- 0.11006 0.11023 0.13219 0.14902 0.15591 Eigenvalues --- 0.15987 0.16006 0.16024 0.16068 0.16136 Eigenvalues --- 0.16220 0.20272 0.21594 0.22982 0.24977 Eigenvalues --- 0.25103 0.25293 0.25906 0.27972 0.29143 Eigenvalues --- 0.32595 0.35678 0.37085 0.37113 0.37220 Eigenvalues --- 0.37223 0.37233 0.37236 0.37254 0.37265 Eigenvalues --- 0.37547 0.40854 0.40912 0.41837 0.45141 Eigenvalues --- 0.46576 0.50135 0.58962 0.81074 0.84916 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.07434655D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.49864 -2.06016 -0.18404 1.30172 -0.55617 Iteration 1 RMS(Cart)= 0.00403979 RMS(Int)= 0.00000546 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01082 0.00000 0.00003 0.00000 0.00003 2.01084 R2 2.53575 0.00000 -0.00001 0.00004 0.00004 2.53579 R3 2.88760 -0.00001 -0.00018 0.00004 -0.00014 2.88746 R4 2.01221 -0.00001 -0.00003 0.00001 -0.00002 2.01219 R5 2.88795 0.00005 0.00032 -0.00007 0.00025 2.88820 R6 2.10294 -0.00005 -0.00007 0.00002 -0.00005 2.10289 R7 2.98488 0.00000 -0.00007 0.00007 0.00000 2.98488 R8 2.84222 0.00000 -0.00009 -0.00004 -0.00013 2.84209 R9 2.10377 0.00000 -0.00003 -0.00003 -0.00006 2.10371 R10 2.84827 0.00000 -0.00014 0.00020 0.00006 2.84833 R11 2.27997 0.00002 0.00002 0.00004 0.00005 2.28002 R12 2.60302 -0.00004 0.00004 -0.00010 -0.00006 2.60296 R13 2.28046 0.00001 0.00003 -0.00001 0.00001 2.28047 R14 2.59735 -0.00001 0.00020 -0.00020 0.00000 2.59735 R15 2.74712 -0.00001 -0.00005 -0.00003 -0.00008 2.74703 R16 2.74954 -0.00001 0.00003 -0.00011 -0.00008 2.74946 R17 2.06925 0.00000 0.00005 -0.00004 0.00001 2.06927 R18 2.06811 0.00000 0.00003 -0.00003 0.00000 2.06812 R19 2.06893 0.00000 0.00008 -0.00002 0.00007 2.06900 R20 2.06802 0.00000 0.00009 -0.00005 0.00003 2.06805 R21 2.06913 0.00000 0.00010 -0.00002 0.00008 2.06921 R22 2.07019 0.00000 -0.00001 -0.00002 -0.00002 2.07016 A1 2.39409 -0.00001 -0.00024 0.00004 -0.00021 2.39388 A2 2.23970 0.00000 0.00018 -0.00004 0.00013 2.23984 A3 1.64936 0.00002 0.00008 0.00001 0.00009 1.64945 A4 2.40193 0.00002 -0.00006 0.00009 0.00003 2.40196 A5 1.64792 -0.00002 -0.00011 0.00000 -0.00011 1.64781 A6 2.23332 0.00000 0.00015 -0.00010 0.00005 2.23337 A7 1.98977 0.00000 0.00006 -0.00020 -0.00014 1.98963 A8 1.49345 0.00000 -0.00007 0.00004 -0.00004 1.49341 A9 2.04236 0.00000 0.00002 0.00025 0.00026 2.04262 A10 1.96452 -0.00001 -0.00033 -0.00013 -0.00047 1.96405 A11 1.89024 0.00001 -0.00001 0.00004 0.00003 1.89026 A12 2.06205 0.00000 0.00033 -0.00001 0.00032 2.06237 A13 1.49246 0.00001 0.00010 -0.00005 0.00005 1.49251 A14 1.99137 0.00000 -0.00001 0.00022 0.00021 1.99159 A15 2.04489 0.00001 0.00012 -0.00025 -0.00013 2.04476 A16 1.95911 0.00000 0.00038 0.00007 0.00045 1.95955 A17 2.07047 -0.00001 -0.00074 0.00014 -0.00060 2.06987 A18 1.88526 0.00000 0.00013 -0.00009 0.00004 1.88530 A19 2.25719 -0.00004 -0.00010 -0.00016 -0.00026 2.25692 A20 1.89470 0.00002 0.00018 0.00003 0.00021 1.89492 A21 2.12967 0.00001 -0.00007 0.00012 0.00004 2.12971 A22 2.21177 0.00000 0.00000 -0.00006 -0.00005 2.21172 A23 1.93309 0.00001 0.00010 0.00009 0.00019 1.93328 A24 2.13719 -0.00001 -0.00007 -0.00004 -0.00011 2.13708 A25 2.03305 0.00000 0.00009 -0.00005 0.00004 2.03309 A26 2.03020 0.00000 0.00016 -0.00010 0.00006 2.03026 A27 1.78895 0.00000 0.00013 -0.00004 0.00010 1.78905 A28 1.90407 -0.00001 -0.00035 -0.00015 -0.00051 1.90357 A29 1.92035 0.00000 0.00048 -0.00001 0.00047 1.92082 A30 1.95491 0.00000 -0.00010 0.00006 -0.00004 1.95487 A31 1.95656 0.00000 -0.00005 0.00004 -0.00001 1.95655 A32 1.93339 0.00000 -0.00009 0.00007 -0.00001 1.93338 A33 1.79043 0.00001 0.00013 0.00004 0.00017 1.79060 A34 1.92531 0.00000 0.00057 -0.00014 0.00043 1.92574 A35 1.89256 0.00000 -0.00049 -0.00011 -0.00059 1.89197 A36 1.95821 0.00000 -0.00012 0.00004 -0.00009 1.95813 A37 1.95661 0.00000 0.00005 0.00006 0.00011 1.95672 A38 1.93470 0.00000 -0.00012 0.00009 -0.00003 1.93467 D1 -0.00212 0.00005 0.00545 0.00085 0.00629 0.00417 D2 3.13248 0.00003 0.00268 0.00063 0.00331 3.13578 D3 -3.13468 0.00003 0.00334 0.00046 0.00380 -3.13088 D4 -0.00008 0.00000 0.00057 0.00024 0.00081 0.00073 D5 -3.13369 -0.00002 -0.00237 -0.00057 -0.00294 -3.13663 D6 1.18789 -0.00002 -0.00283 -0.00064 -0.00348 1.18442 D7 -1.03939 -0.00003 -0.00313 -0.00049 -0.00363 -1.04302 D8 0.00008 0.00000 -0.00055 -0.00023 -0.00078 -0.00071 D9 -1.96153 0.00000 -0.00101 -0.00031 -0.00132 -1.96284 D10 2.09437 -0.00001 -0.00131 -0.00015 -0.00147 2.09290 D11 1.96792 -0.00001 -0.00095 -0.00038 -0.00133 1.96659 D12 0.00008 0.00000 -0.00055 -0.00023 -0.00078 -0.00071 D13 -2.08464 0.00000 -0.00089 -0.00029 -0.00118 -2.08582 D14 -1.17965 -0.00004 -0.00331 -0.00057 -0.00388 -1.18354 D15 3.13569 -0.00003 -0.00292 -0.00042 -0.00334 3.13235 D16 1.05097 -0.00002 -0.00326 -0.00047 -0.00373 1.04724 D17 -0.00007 0.00000 0.00048 0.00020 0.00069 0.00062 D18 1.99359 0.00000 0.00056 0.00043 0.00098 1.99458 D19 -2.07024 0.00000 0.00044 0.00050 0.00094 -2.06930 D20 -1.99295 0.00000 0.00049 0.00042 0.00091 -1.99204 D21 0.00071 0.00000 0.00056 0.00064 0.00120 0.00192 D22 2.22007 0.00000 0.00045 0.00071 0.00116 2.22122 D23 2.06602 0.00000 0.00053 0.00051 0.00104 2.06705 D24 -2.22351 0.00000 0.00060 0.00073 0.00133 -2.22217 D25 -0.00415 -0.00001 0.00049 0.00080 0.00129 -0.00287 D26 2.48606 -0.00001 0.00290 0.00111 0.00400 2.49007 D27 -0.71680 0.00000 0.00306 0.00078 0.00384 -0.71296 D28 -1.51918 0.00000 0.00298 0.00108 0.00406 -1.51512 D29 1.56114 0.00001 0.00314 0.00076 0.00390 1.56504 D30 0.73992 0.00000 0.00278 0.00091 0.00369 0.74361 D31 -2.46294 0.00000 0.00295 0.00059 0.00353 -2.45941 D32 2.51445 0.00000 -0.00219 -0.00123 -0.00342 2.51103 D33 -0.57686 0.00000 -0.00279 -0.00112 -0.00390 -0.58077 D34 -2.01706 0.00001 -0.00244 -0.00137 -0.00381 -2.02087 D35 1.17481 0.00000 -0.00304 -0.00126 -0.00429 1.17052 D36 0.23677 0.00000 -0.00241 -0.00124 -0.00364 0.23313 D37 -2.85454 -0.00001 -0.00300 -0.00113 -0.00413 -2.85867 D38 -3.11769 0.00000 -0.00030 -0.00018 -0.00048 -3.11817 D39 -0.03199 0.00000 -0.00015 -0.00048 -0.00064 -0.03263 D40 -3.07849 0.00000 0.00100 -0.00069 0.00031 -3.07818 D41 0.11086 0.00000 0.00043 -0.00059 -0.00016 0.11071 D42 3.02690 -0.00001 -0.00604 -0.00165 -0.00769 3.01921 D43 -1.18150 -0.00001 -0.00625 -0.00166 -0.00791 -1.18940 D44 0.94285 -0.00002 -0.00628 -0.00167 -0.00795 0.93490 D45 -2.94172 0.00000 0.00803 -0.00003 0.00800 -2.93372 D46 -0.85264 0.00000 0.00823 -0.00003 0.00820 -0.84444 D47 1.26905 -0.00001 0.00812 -0.00007 0.00805 1.27710 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.016603 0.001800 NO RMS Displacement 0.004040 0.001200 NO Predicted change in Energy=-2.661322D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.752843 1.443646 -0.992904 2 1 0 -2.732743 1.085369 -0.783789 3 6 0 -1.054837 2.572458 -0.794870 4 1 0 -1.214128 3.528761 -0.354505 5 6 0 0.218080 2.040524 -1.452618 6 1 0 0.482033 2.550477 -2.405826 7 6 0 -0.603662 0.711652 -1.684484 8 1 0 -0.779295 0.507170 -2.764594 9 6 0 1.452515 1.971561 -0.596267 10 6 0 -0.113368 -0.560984 -1.042713 11 8 0 2.324606 1.137985 -0.578048 12 8 0 0.275680 -1.552124 -1.610678 13 8 0 1.511656 3.107610 0.180391 14 8 0 -0.219246 -0.488912 0.325766 15 6 0 2.662916 3.233082 1.059028 16 1 0 2.548450 4.246969 1.456486 17 1 0 2.597003 2.474575 1.845179 18 1 0 3.587886 3.117747 0.484690 19 6 0 0.298101 -1.624651 1.073653 20 1 0 -0.088492 -1.442950 2.081205 21 1 0 -0.076690 -2.562070 0.649673 22 1 0 1.392556 -1.591473 1.039721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064093 0.000000 3 C 1.341882 2.242080 0.000000 4 H 2.246212 2.908717 1.064805 0.000000 5 C 2.110010 3.172855 1.528367 2.339215 0.000000 6 H 2.866374 3.887458 2.226575 2.835828 1.112802 7 C 1.527978 2.341773 2.111297 3.174526 1.579532 8 H 2.227930 2.841454 2.867255 3.889424 2.251046 9 C 3.272665 4.282158 2.585988 3.097468 1.503969 10 C 2.590155 3.104616 3.281197 4.290841 2.654378 11 O 4.109881 5.061805 3.677684 4.276496 2.452937 12 O 3.670312 4.085428 4.409988 5.441773 3.596584 13 O 3.847382 4.799377 2.797214 2.809516 2.340668 14 O 2.797426 3.166566 3.365416 4.194551 3.122811 15 C 5.187624 6.092765 4.206549 4.137267 3.702403 16 H 5.688519 6.550232 4.566866 4.237040 4.331502 17 H 5.295157 6.103077 4.507258 4.524891 4.089394 18 H 5.788721 6.759434 4.846596 4.892088 4.033505 19 C 4.229832 4.469934 4.789316 5.557349 4.452185 20 H 4.533503 4.646789 5.032806 5.649571 4.971568 21 H 4.642554 4.734263 5.422809 6.276971 5.068568 22 H 4.820483 5.244880 5.166603 5.912315 4.558788 6 7 8 9 10 6 H 0.000000 7 C 2.253962 0.000000 8 H 2.427913 1.113237 0.000000 9 C 2.133420 2.645648 3.439049 0.000000 10 C 3.448735 1.507269 2.132906 3.010829 0.000000 11 O 2.954823 3.159226 3.848780 1.206534 3.007678 12 O 4.184038 2.429685 2.585573 3.851016 1.206773 13 O 2.838844 3.700398 4.547931 1.377426 4.194671 14 O 4.146236 2.372811 3.294869 3.114299 1.374459 15 C 4.150592 4.955300 5.822328 2.407594 5.149758 16 H 4.697406 5.683306 6.548091 3.254589 6.037192 17 H 4.748674 5.080421 6.043184 2.742906 4.990055 18 H 4.280561 5.297517 6.036988 2.653680 5.437399 19 C 5.438042 3.725427 4.520795 4.129655 2.404100 20 H 6.033772 4.368996 5.268961 4.604612 3.246128 21 H 5.982172 4.055027 4.644471 4.944152 2.621041 22 H 5.464119 4.087856 4.857372 3.921131 2.768799 11 12 13 14 15 11 O 0.000000 12 O 3.535690 0.000000 13 O 2.261756 5.142828 0.000000 14 O 3.151960 2.263888 3.994011 0.000000 15 C 2.680281 5.976991 1.453667 4.764218 0.000000 16 H 3.722260 6.942799 2.000375 5.600646 1.095009 17 H 2.780774 5.791873 2.085721 4.361436 1.094400 18 H 2.577741 6.096636 2.098436 5.246665 1.094867 19 C 3.803550 2.685404 4.966379 1.454952 5.402790 20 H 4.422205 3.711407 5.184705 2.002212 5.520903 21 H 4.578637 2.500668 5.906634 2.103145 6.423145 22 H 3.306938 2.876383 4.778495 2.079250 4.989040 16 17 18 19 20 16 H 0.000000 17 H 1.815165 0.000000 18 H 1.816579 1.801791 0.000000 19 C 6.299727 4.762757 5.801716 0.000000 20 H 6.302295 4.755481 6.071621 1.094364 0.000000 21 H 7.342024 5.826290 6.761409 1.094979 1.817100 22 H 5.966339 4.316503 5.225350 1.095484 1.816660 21 22 21 H 0.000000 22 H 1.803574 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 0.734893 2.088226 -0.793427 2 1 0 1.466231 2.494723 -1.450846 3 6 0 -0.604103 2.035698 -0.722876 4 1 0 -1.435824 2.375263 -1.294492 5 6 0 -0.621928 1.231766 0.576848 6 1 0 -1.024422 1.791997 1.450042 7 6 0 0.954175 1.292958 0.492723 8 1 0 1.398392 1.885719 1.323749 9 6 0 -1.283103 -0.118469 0.536432 10 6 0 1.721308 0.000417 0.380006 11 8 0 -0.968176 -1.140810 1.094432 12 8 0 2.498207 -0.450223 1.186017 13 8 0 -2.430139 -0.022769 -0.220174 14 8 0 1.473712 -0.609671 -0.826488 15 6 0 -3.225272 -1.232952 -0.348111 16 1 0 -4.120515 -0.874688 -0.866987 17 1 0 -2.670493 -1.963835 -0.944551 18 1 0 -3.457234 -1.636305 0.642966 19 6 0 2.091206 -1.911260 -1.030088 20 1 0 1.940831 -2.081879 -2.100559 21 1 0 3.152264 -1.875188 -0.762066 22 1 0 1.558887 -2.646337 -0.416588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3231645 0.7532530 0.6039186 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 430.9187625004 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000426 -0.000329 0.000559 Ang= 0.09 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) = -0.205578703659 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9948 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 0.000027700 -0.000001558 0.000053857 2 1 -0.000004778 0.000007643 -0.000027092 3 6 -0.000028332 -0.000005045 -0.000046302 4 1 0.000018818 -0.000010284 0.000015440 5 6 -0.000011104 0.000042938 -0.000049401 6 1 -0.000018497 -0.000015270 0.000016203 7 6 0.000012320 -0.000020063 0.000023508 8 1 0.000005425 0.000001448 -0.000004062 9 6 0.000018946 0.000047159 0.000041354 10 6 0.000001686 0.000009559 0.000011951 11 8 -0.000000366 -0.000013870 -0.000014961 12 8 -0.000003404 -0.000006774 -0.000017823 13 8 -0.000031535 -0.000043120 -0.000008820 14 8 -0.000020495 0.000002500 -0.000020203 15 6 0.000029990 0.000016302 0.000015828 16 1 0.000004351 -0.000002755 -0.000007656 17 1 -0.000010308 0.000005315 -0.000003516 18 1 0.000000771 -0.000005307 0.000002094 19 6 0.000003986 0.000001982 0.000026016 20 1 0.000006598 -0.000005154 -0.000008247 21 1 -0.000005112 -0.000001964 0.000002077 22 1 0.000003338 -0.000003682 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053857 RMS 0.000019931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025886 RMS 0.000009688 Search for a local minimum. Step number 29 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -9.36D-07 DEPred=-2.66D-07 R= 3.52D+00 Trust test= 3.52D+00 RLast= 2.69D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00013 0.00054 0.00227 0.00493 0.01246 Eigenvalues --- 0.01299 0.01393 0.01544 0.01769 0.03536 Eigenvalues --- 0.03784 0.03874 0.04340 0.04605 0.05181 Eigenvalues --- 0.07443 0.07907 0.08530 0.10391 0.10437 Eigenvalues --- 0.11004 0.11020 0.13262 0.14984 0.15588 Eigenvalues --- 0.15979 0.16003 0.16022 0.16062 0.16148 Eigenvalues --- 0.16224 0.20198 0.21439 0.22957 0.25019 Eigenvalues --- 0.25169 0.25283 0.26024 0.27979 0.29147 Eigenvalues --- 0.32289 0.35807 0.37065 0.37117 0.37221 Eigenvalues --- 0.37225 0.37235 0.37236 0.37260 0.37284 Eigenvalues --- 0.37531 0.40810 0.41149 0.41818 0.45294 Eigenvalues --- 0.46392 0.50115 0.59043 0.81012 0.84942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.45551680D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23112 0.01105 -0.22855 0.07168 -0.08531 Iteration 1 RMS(Cart)= 0.00776142 RMS(Int)= 0.00002011 Iteration 2 RMS(Cart)= 0.00002974 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01084 0.00000 0.00000 -0.00002 -0.00002 2.01082 R2 2.53579 -0.00002 0.00002 -0.00003 -0.00001 2.53578 R3 2.88746 0.00000 -0.00002 0.00004 0.00002 2.88748 R4 2.01219 -0.00001 0.00001 -0.00002 -0.00001 2.01218 R5 2.88820 -0.00002 0.00003 -0.00003 0.00001 2.88820 R6 2.10289 -0.00003 0.00007 -0.00010 -0.00002 2.10287 R7 2.98488 0.00001 -0.00002 0.00004 0.00002 2.98490 R8 2.84209 0.00002 -0.00006 0.00008 0.00002 2.84210 R9 2.10371 0.00000 -0.00004 0.00001 -0.00004 2.10368 R10 2.84833 0.00000 0.00001 -0.00004 -0.00002 2.84830 R11 2.28002 0.00001 0.00005 0.00003 0.00008 2.28010 R12 2.60296 -0.00003 -0.00003 -0.00020 -0.00023 2.60273 R13 2.28047 0.00001 0.00000 0.00002 0.00003 2.28050 R14 2.59735 0.00000 0.00003 0.00001 0.00004 2.59739 R15 2.74703 0.00002 -0.00002 0.00007 0.00005 2.74708 R16 2.74946 0.00002 -0.00002 0.00005 0.00002 2.74949 R17 2.06927 -0.00001 0.00001 -0.00002 -0.00001 2.06926 R18 2.06812 -0.00001 0.00000 -0.00002 -0.00002 2.06810 R19 2.06900 0.00000 0.00004 0.00000 0.00003 2.06903 R20 2.06805 -0.00001 0.00003 -0.00003 0.00000 2.06805 R21 2.06921 0.00000 0.00005 0.00001 0.00006 2.06927 R22 2.07016 0.00000 -0.00002 0.00000 -0.00002 2.07015 A1 2.39388 0.00000 -0.00005 0.00003 -0.00002 2.39386 A2 2.23984 -0.00001 0.00005 -0.00003 0.00002 2.23986 A3 1.64945 0.00001 0.00000 0.00000 0.00000 1.64945 A4 2.40196 0.00001 -0.00006 0.00005 0.00000 2.40195 A5 1.64781 0.00000 -0.00001 0.00002 0.00001 1.64782 A6 2.23337 -0.00001 0.00007 -0.00008 -0.00001 2.23336 A7 1.98963 0.00000 -0.00010 -0.00001 -0.00011 1.98953 A8 1.49341 0.00000 0.00000 0.00000 0.00000 1.49341 A9 2.04262 0.00000 0.00049 0.00028 0.00077 2.04339 A10 1.96405 0.00000 -0.00018 -0.00005 -0.00024 1.96381 A11 1.89026 0.00001 -0.00018 0.00003 -0.00015 1.89011 A12 2.06237 -0.00001 0.00001 -0.00027 -0.00026 2.06211 A13 1.49251 -0.00001 0.00002 -0.00003 -0.00001 1.49250 A14 1.99159 0.00000 0.00015 0.00007 0.00022 1.99181 A15 2.04476 0.00000 -0.00030 -0.00014 -0.00044 2.04432 A16 1.95955 -0.00001 0.00028 -0.00018 0.00010 1.95965 A17 2.06987 0.00002 -0.00019 0.00034 0.00016 2.07002 A18 1.88530 -0.00001 0.00005 -0.00006 -0.00001 1.88530 A19 2.25692 -0.00003 -0.00037 -0.00046 -0.00083 2.25610 A20 1.89492 0.00001 0.00031 0.00030 0.00061 1.89552 A21 2.12971 0.00002 0.00005 0.00015 0.00020 2.12991 A22 2.21172 -0.00001 -0.00002 -0.00008 -0.00010 2.21162 A23 1.93328 0.00000 0.00015 0.00007 0.00021 1.93350 A24 2.13708 0.00002 -0.00010 0.00001 -0.00009 2.13699 A25 2.03309 0.00001 0.00005 0.00003 0.00008 2.03316 A26 2.03026 0.00002 0.00009 0.00011 0.00020 2.03046 A27 1.78905 0.00000 0.00007 -0.00001 0.00007 1.78911 A28 1.90357 -0.00001 -0.00028 -0.00013 -0.00041 1.90316 A29 1.92082 0.00000 0.00029 0.00003 0.00032 1.92113 A30 1.95487 0.00000 -0.00005 0.00003 -0.00002 1.95485 A31 1.95655 0.00000 -0.00002 0.00003 0.00001 1.95656 A32 1.93338 0.00000 -0.00001 0.00004 0.00004 1.93342 A33 1.79060 0.00001 0.00008 0.00003 0.00011 1.79071 A34 1.92574 0.00000 0.00028 -0.00011 0.00017 1.92591 A35 1.89197 0.00001 -0.00032 0.00015 -0.00017 1.89180 A36 1.95813 0.00000 -0.00006 -0.00006 -0.00012 1.95800 A37 1.95672 0.00000 0.00004 0.00000 0.00004 1.95676 A38 1.93467 0.00000 -0.00001 -0.00001 -0.00002 1.93465 D1 0.00417 0.00002 0.00161 0.00065 0.00226 0.00643 D2 3.13578 0.00002 0.00086 0.00028 0.00113 3.13692 D3 -3.13088 0.00001 0.00109 0.00037 0.00146 -3.12942 D4 0.00073 0.00000 0.00034 0.00000 0.00034 0.00107 D5 -3.13663 -0.00001 -0.00077 -0.00024 -0.00102 -3.13765 D6 1.18442 0.00000 -0.00110 -0.00004 -0.00114 1.18327 D7 -1.04302 0.00001 -0.00104 0.00011 -0.00093 -1.04395 D8 -0.00071 0.00000 -0.00033 0.00000 -0.00033 -0.00103 D9 -1.96284 0.00001 -0.00065 0.00020 -0.00045 -1.96330 D10 2.09290 0.00002 -0.00059 0.00035 -0.00024 2.09266 D11 1.96659 0.00000 -0.00054 -0.00006 -0.00060 1.96599 D12 -0.00071 0.00000 -0.00033 0.00000 -0.00033 -0.00103 D13 -2.08582 0.00000 -0.00044 0.00025 -0.00019 -2.08600 D14 -1.18354 -0.00001 -0.00119 -0.00037 -0.00156 -1.18510 D15 3.13235 0.00000 -0.00097 -0.00032 -0.00129 3.13106 D16 1.04724 0.00000 -0.00108 -0.00007 -0.00115 1.04609 D17 0.00062 0.00000 0.00029 0.00000 0.00029 0.00091 D18 1.99458 0.00000 0.00049 0.00005 0.00054 1.99511 D19 -2.06930 0.00000 0.00066 0.00011 0.00077 -2.06853 D20 -1.99204 0.00000 0.00042 0.00001 0.00043 -1.99161 D21 0.00192 0.00000 0.00062 0.00006 0.00068 0.00259 D22 2.22122 0.00001 0.00079 0.00012 0.00091 2.22213 D23 2.06705 0.00000 0.00085 0.00027 0.00112 2.06818 D24 -2.22217 0.00000 0.00105 0.00032 0.00137 -2.22080 D25 -0.00287 0.00000 0.00123 0.00038 0.00161 -0.00126 D26 2.49007 0.00000 0.00753 0.00455 0.01208 2.50214 D27 -0.71296 0.00000 0.00722 0.00442 0.01164 -0.70131 D28 -1.51512 0.00000 0.00764 0.00481 0.01245 -1.50266 D29 1.56504 0.00000 0.00733 0.00469 0.01202 1.57706 D30 0.74361 0.00000 0.00722 0.00453 0.01175 0.75536 D31 -2.45941 0.00000 0.00691 0.00441 0.01131 -2.44810 D32 2.51103 0.00000 -0.00473 -0.00254 -0.00726 2.50376 D33 -0.58077 0.00000 -0.00519 -0.00254 -0.00773 -0.58850 D34 -2.02087 0.00000 -0.00501 -0.00245 -0.00746 -2.02834 D35 1.17052 0.00000 -0.00547 -0.00245 -0.00793 1.16259 D36 0.23313 0.00000 -0.00473 -0.00246 -0.00720 0.22593 D37 -2.85867 0.00001 -0.00519 -0.00247 -0.00766 -2.86633 D38 -3.11817 0.00000 -0.00011 0.00002 -0.00008 -3.11825 D39 -0.03263 0.00000 -0.00041 -0.00012 -0.00053 -0.03315 D40 -3.07818 0.00000 0.00007 -0.00045 -0.00038 -3.07857 D41 0.11071 0.00000 -0.00037 -0.00045 -0.00082 0.10988 D42 3.01921 -0.00001 -0.00422 -0.00116 -0.00538 3.01383 D43 -1.18940 -0.00001 -0.00437 -0.00118 -0.00555 -1.19495 D44 0.93490 -0.00001 -0.00437 -0.00120 -0.00557 0.92933 D45 -2.93372 0.00000 0.00506 -0.00169 0.00337 -2.93035 D46 -0.84444 -0.00001 0.00516 -0.00179 0.00337 -0.84107 D47 1.27710 -0.00001 0.00511 -0.00177 0.00334 1.28044 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.025842 0.001800 NO RMS Displacement 0.007764 0.001200 NO Predicted change in Energy=-1.541545D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753472 1.445364 -0.995020 2 1 0 -2.733777 1.088254 -0.785863 3 6 0 -1.054631 2.573898 -0.798383 4 1 0 -1.212845 3.530449 -0.358178 5 6 0 0.217663 2.040475 -1.456140 6 1 0 0.481130 2.548978 -2.410242 7 6 0 -0.604901 0.711739 -1.685913 8 1 0 -0.780792 0.505626 -2.765651 9 6 0 1.453074 1.971335 -0.601197 10 6 0 -0.115678 -0.560254 -1.042083 11 8 0 2.329785 1.142411 -0.591723 12 8 0 0.265948 -1.555134 -1.608572 13 8 0 1.506839 3.100606 0.185456 14 8 0 -0.212181 -0.482366 0.326790 15 6 0 2.658186 3.224487 1.064251 16 1 0 2.541756 4.236261 1.466480 17 1 0 2.593728 2.462178 1.846827 18 1 0 3.583376 3.113650 0.489352 19 6 0 0.304913 -1.617392 1.075959 20 1 0 -0.077194 -1.431803 2.084514 21 1 0 -0.074049 -2.555103 0.656276 22 1 0 1.399298 -1.587237 1.037555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064082 0.000000 3 C 1.341877 2.242058 0.000000 4 H 2.246203 2.908688 1.064802 0.000000 5 C 2.110015 3.172853 1.528371 2.339209 0.000000 6 H 2.866054 3.886895 2.226494 2.836160 1.112790 7 C 1.527990 2.341787 2.111304 3.174525 1.579541 8 H 2.228082 2.841332 2.867557 3.890007 2.251110 9 C 3.273176 4.282949 2.586610 3.097906 1.503977 10 C 2.589805 3.104460 3.280844 4.290147 2.654497 11 O 4.114294 5.067571 3.680507 4.278726 2.452507 12 O 3.668445 4.081998 4.410130 5.441827 3.599163 13 O 3.842262 4.793312 2.794009 2.806597 2.341087 14 O 2.799804 3.172269 3.363999 4.192040 3.119028 15 C 5.183493 6.087665 4.204483 4.135432 3.702756 16 H 5.683052 6.543259 4.563667 4.233743 4.331812 17 H 5.292272 6.099264 4.507786 4.526947 4.090612 18 H 5.785196 6.755355 4.843626 4.888330 4.032948 19 C 4.231592 4.474431 4.788364 5.555233 4.449621 20 H 4.535584 4.652653 5.031115 5.646273 4.967886 21 H 4.642302 4.735817 5.420722 6.273749 5.066235 22 H 4.823690 5.250277 5.167928 5.912874 4.557968 6 7 8 9 10 6 H 0.000000 7 C 2.253789 0.000000 8 H 2.427767 1.113218 0.000000 9 C 2.133305 2.645459 3.438506 0.000000 10 C 3.448966 1.507257 2.132877 3.010699 0.000000 11 O 2.950079 3.161505 3.848005 1.206576 3.013666 12 O 4.187209 2.429624 2.584807 3.854874 1.206787 13 O 2.845000 3.697047 4.547110 1.377305 4.188235 14 O 4.142593 2.372992 3.295852 3.107231 1.374479 15 C 4.155477 4.952277 5.821248 2.407572 5.143465 16 H 4.703412 5.679903 6.547359 3.254291 6.030042 17 H 4.753235 5.076959 6.040731 2.744966 4.982146 18 H 4.283741 5.295529 6.036788 2.651862 5.433771 19 C 5.435374 3.725661 4.521496 4.124329 2.404275 20 H 6.030023 4.369138 5.269989 4.597403 3.246026 21 H 5.980251 4.054615 4.645119 4.939836 2.620225 22 H 5.462473 4.088934 4.857700 3.918142 2.770332 11 12 13 14 15 11 O 0.000000 12 O 3.545441 0.000000 13 O 2.261808 5.141427 0.000000 14 O 3.153595 2.263861 3.976518 0.000000 15 C 2.680511 5.975915 1.453694 4.745905 0.000000 16 H 3.721968 6.940858 2.000447 5.581085 1.095003 17 H 2.785315 5.787671 2.085442 4.342117 1.094392 18 H 2.574102 6.099521 2.098698 5.231063 1.094884 19 C 3.807595 2.685535 4.949458 1.454965 5.383477 20 H 4.425198 3.711043 5.163169 2.002310 5.495842 21 H 4.583397 2.499014 5.891343 2.103302 6.405873 22 H 3.312300 2.878802 4.765870 2.079133 4.973751 16 17 18 19 20 16 H 0.000000 17 H 1.815140 0.000000 18 H 1.816592 1.801820 0.000000 19 C 6.278633 4.740865 5.785775 0.000000 20 H 6.274378 4.727939 6.050245 1.094364 0.000000 21 H 7.322670 5.805821 6.748288 1.095010 1.817052 22 H 5.949985 4.298761 5.212395 1.095474 1.816677 21 22 21 H 0.000000 22 H 1.803577 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 0.736797 2.087187 -0.797171 2 1 0 1.467475 2.492083 -1.456292 3 6 0 -0.602137 2.037008 -0.723871 4 1 0 -1.434419 2.376325 -1.294810 5 6 0 -0.618721 1.235248 0.577215 6 1 0 -1.017998 1.797875 1.450330 7 6 0 0.957321 1.293232 0.489593 8 1 0 1.404608 1.886006 1.318936 9 6 0 -1.282199 -0.114000 0.541526 10 6 0 1.721832 -0.000799 0.376332 11 8 0 -0.973211 -1.132210 1.110385 12 8 0 2.505046 -0.448594 1.177825 13 8 0 -2.422985 -0.022580 -0.224775 14 8 0 1.462843 -0.616698 -0.824828 15 6 0 -3.218886 -1.232600 -0.349754 16 1 0 -4.112005 -0.875985 -0.873391 17 1 0 -2.662518 -1.966467 -0.941013 18 1 0 -3.454674 -1.631424 0.642272 19 6 0 2.077324 -1.919831 -1.027762 20 1 0 1.920226 -2.093991 -2.096697 21 1 0 3.140097 -1.884485 -0.766397 22 1 0 1.547688 -2.651941 -0.408437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3207356 0.7550176 0.6049486 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 430.9804267087 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001217 -0.000581 0.000810 Ang= 0.18 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) = -0.205578844213 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9948 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 0.000009643 0.000007466 0.000015462 2 1 0.000001246 -0.000002076 -0.000006909 3 6 0.000011042 -0.000021903 -0.000006842 4 1 0.000006325 0.000002598 -0.000007921 5 6 -0.000027331 0.000040606 -0.000034946 6 1 -0.000006976 -0.000001476 0.000009870 7 6 0.000010111 -0.000011990 0.000031306 8 1 -0.000000527 0.000003772 -0.000011409 9 6 0.000012470 0.000025174 0.000024718 10 6 0.000013709 -0.000016412 0.000024161 11 8 0.000001440 -0.000011640 -0.000007132 12 8 -0.000006607 0.000003466 -0.000004554 13 8 -0.000027433 -0.000026758 -0.000003004 14 8 -0.000021289 -0.000006315 -0.000020095 15 6 0.000024624 0.000012469 0.000012758 16 1 0.000003892 -0.000002780 -0.000008043 17 1 -0.000010085 0.000005401 -0.000003609 18 1 -0.000000642 -0.000004829 0.000001807 19 6 0.000005714 -0.000000468 0.000004662 20 1 0.000005575 0.000002719 -0.000010449 21 1 -0.000004436 0.000005093 0.000000761 22 1 -0.000000466 -0.000002117 -0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040606 RMS 0.000013955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028021 RMS 0.000007663 Search for a local minimum. Step number 30 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -1.41D-07 DEPred=-1.54D-07 R= 9.12D-01 Trust test= 9.12D-01 RLast= 3.66D-02 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00017 0.00048 0.00219 0.00406 0.01161 Eigenvalues --- 0.01299 0.01335 0.01677 0.01786 0.03527 Eigenvalues --- 0.03797 0.03870 0.04272 0.04609 0.05139 Eigenvalues --- 0.07273 0.07869 0.08315 0.10392 0.10437 Eigenvalues --- 0.11003 0.11015 0.13224 0.14990 0.15596 Eigenvalues --- 0.15946 0.16002 0.16006 0.16059 0.16115 Eigenvalues --- 0.16244 0.19908 0.21238 0.23004 0.25003 Eigenvalues --- 0.25044 0.25318 0.26069 0.27964 0.29199 Eigenvalues --- 0.32144 0.35883 0.36956 0.37104 0.37218 Eigenvalues --- 0.37226 0.37235 0.37237 0.37254 0.37270 Eigenvalues --- 0.37324 0.40738 0.41000 0.41943 0.45341 Eigenvalues --- 0.46409 0.50220 0.58947 0.81063 0.84863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.51673890D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16873 -0.07382 -0.34868 0.14939 0.10437 Iteration 1 RMS(Cart)= 0.00393020 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01082 0.00000 0.00000 0.00000 0.00001 2.01083 R2 2.53578 -0.00001 -0.00001 -0.00001 -0.00002 2.53576 R3 2.88748 0.00000 -0.00002 0.00000 -0.00002 2.88746 R4 2.01218 0.00000 -0.00003 0.00001 -0.00002 2.01217 R5 2.88820 -0.00003 0.00004 -0.00004 0.00000 2.88820 R6 2.10287 -0.00001 -0.00011 0.00002 -0.00009 2.10277 R7 2.98490 0.00001 0.00004 0.00000 0.00004 2.98494 R8 2.84210 0.00001 0.00004 0.00001 0.00005 2.84216 R9 2.10368 0.00001 0.00002 0.00001 0.00003 2.10371 R10 2.84830 0.00001 0.00000 0.00001 0.00000 2.84831 R11 2.28010 0.00001 -0.00002 0.00000 -0.00001 2.28009 R12 2.60273 -0.00001 -0.00002 0.00002 0.00000 2.60273 R13 2.28050 0.00000 0.00000 -0.00001 0.00000 2.28049 R14 2.59739 -0.00002 -0.00004 -0.00003 -0.00007 2.59732 R15 2.74708 0.00002 0.00002 0.00004 0.00006 2.74714 R16 2.74949 0.00000 0.00001 -0.00001 0.00000 2.74949 R17 2.06926 -0.00001 -0.00001 0.00000 -0.00002 2.06924 R18 2.06810 -0.00001 -0.00001 -0.00001 -0.00002 2.06809 R19 2.06903 0.00000 -0.00001 0.00001 0.00000 2.06903 R20 2.06805 -0.00001 -0.00003 -0.00002 -0.00004 2.06801 R21 2.06927 0.00000 -0.00002 0.00000 -0.00002 2.06925 R22 2.07015 0.00000 0.00001 0.00000 0.00001 2.07016 A1 2.39386 0.00000 -0.00002 0.00004 0.00002 2.39388 A2 2.23986 -0.00001 -0.00001 -0.00003 -0.00004 2.23982 A3 1.64945 0.00000 0.00003 -0.00001 0.00003 1.64948 A4 2.40195 0.00001 0.00009 0.00002 0.00011 2.40206 A5 1.64782 0.00000 -0.00002 0.00001 0.00000 1.64781 A6 2.23336 -0.00001 -0.00007 -0.00003 -0.00011 2.23326 A7 1.98953 0.00000 0.00003 -0.00002 0.00001 1.98954 A8 1.49341 0.00000 -0.00001 0.00000 -0.00001 1.49341 A9 2.04339 -0.00001 -0.00033 -0.00002 -0.00035 2.04304 A10 1.96381 0.00000 0.00001 0.00000 0.00001 1.96383 A11 1.89011 0.00001 0.00020 0.00003 0.00023 1.89034 A12 2.06211 -0.00001 0.00004 0.00000 0.00004 2.06216 A13 1.49250 -0.00001 -0.00001 -0.00001 -0.00002 1.49249 A14 1.99181 0.00000 -0.00005 -0.00001 -0.00005 1.99176 A15 2.04432 0.00000 0.00022 -0.00005 0.00017 2.04449 A16 1.95965 -0.00001 -0.00017 0.00003 -0.00013 1.95952 A17 2.07002 0.00002 0.00006 0.00004 0.00010 2.07013 A18 1.88530 -0.00001 -0.00006 0.00000 -0.00006 1.88523 A19 2.25610 -0.00001 0.00019 0.00000 0.00019 2.25629 A20 1.89552 0.00000 -0.00019 -0.00002 -0.00020 1.89532 A21 2.12991 0.00001 0.00001 0.00001 0.00002 2.12993 A22 2.21162 -0.00001 -0.00002 0.00000 -0.00002 2.21159 A23 1.93350 0.00000 -0.00007 -0.00002 -0.00009 1.93341 A24 2.13699 0.00001 0.00008 0.00001 0.00010 2.13709 A25 2.03316 0.00001 0.00000 0.00004 0.00004 2.03320 A26 2.03046 -0.00001 -0.00004 -0.00002 -0.00006 2.03039 A27 1.78911 0.00000 -0.00003 0.00003 0.00000 1.78911 A28 1.90316 -0.00001 0.00006 -0.00010 -0.00004 1.90311 A29 1.92113 0.00000 -0.00010 0.00008 -0.00002 1.92111 A30 1.95485 0.00000 0.00004 0.00000 0.00004 1.95489 A31 1.95656 0.00000 0.00002 -0.00001 0.00001 1.95656 A32 1.93342 0.00000 0.00001 0.00001 0.00002 1.93344 A33 1.79071 -0.00001 0.00000 -0.00005 -0.00004 1.79066 A34 1.92591 -0.00001 -0.00012 0.00002 -0.00010 1.92581 A35 1.89180 0.00000 0.00008 0.00001 0.00009 1.89189 A36 1.95800 0.00000 0.00002 0.00001 0.00003 1.95803 A37 1.95676 0.00000 0.00000 -0.00001 0.00000 1.95676 A38 1.93465 0.00000 0.00001 0.00002 0.00002 1.93467 D1 0.00643 0.00000 0.00066 0.00006 0.00072 0.00715 D2 3.13692 0.00001 0.00033 0.00011 0.00044 3.13735 D3 -3.12942 0.00000 0.00027 -0.00004 0.00024 -3.12918 D4 0.00107 0.00000 -0.00006 0.00001 -0.00004 0.00102 D5 -3.13765 -0.00001 -0.00028 -0.00010 -0.00038 -3.13802 D6 1.18327 0.00000 -0.00009 -0.00013 -0.00022 1.18305 D7 -1.04395 0.00001 -0.00017 -0.00007 -0.00023 -1.04419 D8 -0.00103 0.00000 0.00006 -0.00001 0.00004 -0.00099 D9 -1.96330 0.00001 0.00025 -0.00005 0.00020 -1.96310 D10 2.09266 0.00002 0.00017 0.00002 0.00018 2.09285 D11 1.96599 0.00000 0.00007 -0.00001 0.00006 1.96605 D12 -0.00103 0.00000 0.00006 -0.00001 0.00004 -0.00099 D13 -2.08600 0.00000 0.00008 -0.00001 0.00007 -2.08594 D14 -1.18510 0.00000 -0.00021 0.00003 -0.00018 -1.18528 D15 3.13106 0.00000 -0.00023 0.00003 -0.00020 3.13087 D16 1.04609 0.00001 -0.00020 0.00003 -0.00017 1.04592 D17 0.00091 0.00000 -0.00005 0.00001 -0.00004 0.00087 D18 1.99511 0.00000 -0.00012 0.00000 -0.00011 1.99500 D19 -2.06853 0.00000 -0.00031 0.00007 -0.00024 -2.06877 D20 -1.99161 0.00000 -0.00008 0.00003 -0.00005 -1.99166 D21 0.00259 0.00000 -0.00015 0.00003 -0.00012 0.00247 D22 2.22213 0.00000 -0.00034 0.00009 -0.00025 2.22188 D23 2.06818 0.00000 -0.00043 -0.00001 -0.00044 2.06774 D24 -2.22080 -0.00001 -0.00050 -0.00002 -0.00052 -2.22132 D25 -0.00126 0.00000 -0.00069 0.00005 -0.00065 -0.00191 D26 2.50214 0.00000 -0.00550 -0.00011 -0.00561 2.49653 D27 -0.70131 0.00000 -0.00526 -0.00016 -0.00542 -0.70673 D28 -1.50266 0.00000 -0.00556 -0.00013 -0.00568 -1.50835 D29 1.57706 0.00000 -0.00531 -0.00018 -0.00549 1.57157 D30 0.75536 0.00000 -0.00531 -0.00010 -0.00540 0.74995 D31 -2.44810 0.00000 -0.00506 -0.00015 -0.00521 -2.45331 D32 2.50376 0.00000 0.00307 0.00009 0.00316 2.50692 D33 -0.58850 0.00000 0.00342 0.00012 0.00353 -0.58496 D34 -2.02834 0.00000 0.00324 0.00007 0.00331 -2.02503 D35 1.16259 0.00000 0.00359 0.00010 0.00369 1.16628 D36 0.22593 0.00000 0.00300 0.00015 0.00315 0.22908 D37 -2.86633 0.00001 0.00335 0.00018 0.00353 -2.86280 D38 -3.11825 0.00000 -0.00008 -0.00006 -0.00014 -3.11839 D39 -0.03315 0.00000 0.00015 -0.00011 0.00004 -0.03311 D40 -3.07857 0.00000 -0.00005 0.00012 0.00007 -3.07850 D41 0.10988 0.00000 0.00029 0.00015 0.00043 0.11031 D42 3.01383 -0.00001 0.00104 -0.00142 -0.00038 3.01345 D43 -1.19495 -0.00001 0.00109 -0.00145 -0.00036 -1.19531 D44 0.92933 -0.00001 0.00108 -0.00146 -0.00037 0.92896 D45 -2.93035 -0.00001 -0.00188 0.00021 -0.00167 -2.93202 D46 -0.84107 -0.00001 -0.00190 0.00020 -0.00171 -0.84278 D47 1.28044 -0.00001 -0.00192 0.00024 -0.00168 1.27875 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.014484 0.001800 NO RMS Displacement 0.003930 0.001200 NO Predicted change in Energy=-4.275293D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753155 1.444406 -0.993907 2 1 0 -2.733411 1.086807 -0.785343 3 6 0 -1.054868 2.573144 -0.796538 4 1 0 -1.213400 3.529313 -0.355638 5 6 0 0.217738 2.040700 -1.454487 6 1 0 0.481087 2.549896 -2.408194 7 6 0 -0.604224 0.711724 -1.685178 8 1 0 -0.779938 0.506384 -2.765111 9 6 0 1.452824 1.971742 -0.599013 10 6 0 -0.114449 -0.560594 -1.042406 11 8 0 2.327434 1.140661 -0.585841 12 8 0 0.270510 -1.553703 -1.609744 13 8 0 1.509071 3.104017 0.183139 14 8 0 -0.215303 -0.485527 0.326273 15 6 0 2.660370 3.228610 1.061947 16 1 0 2.546470 4.242414 1.459739 17 1 0 2.593480 2.469843 1.847742 18 1 0 3.585507 3.112811 0.487944 19 6 0 0.301827 -1.620977 1.074775 20 1 0 -0.082263 -1.437191 2.082883 21 1 0 -0.075383 -2.558486 0.653095 22 1 0 1.396252 -1.589572 1.038359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064085 0.000000 3 C 1.341868 2.242059 0.000000 4 H 2.246233 2.908765 1.064793 0.000000 5 C 2.110005 3.172845 1.528372 2.339144 0.000000 6 H 2.866034 3.886807 2.226462 2.836112 1.112740 7 C 1.527979 2.341757 2.111314 3.174520 1.579562 8 H 2.228049 2.841202 2.867467 3.889930 2.251048 9 C 3.272969 4.282802 2.586352 3.097420 1.504004 10 C 2.589930 3.104670 3.281029 4.290302 2.654598 11 O 4.112175 5.065062 3.679180 4.277401 2.452638 12 O 3.669214 4.083562 4.410079 5.441675 3.598142 13 O 3.844719 4.796431 2.795600 2.807670 2.340941 14 O 2.798662 3.169984 3.364676 4.192869 3.120971 15 C 5.185472 6.090376 4.205543 4.135948 3.702705 16 H 5.686475 6.547930 4.565838 4.235650 4.331656 17 H 5.293367 6.100959 4.507031 4.524345 4.090603 18 H 5.786257 6.756825 4.845019 4.890257 4.032906 19 C 4.230717 4.472673 4.788850 5.555851 4.451081 20 H 4.534547 4.650363 5.031880 5.647302 4.969781 21 H 4.642271 4.735228 5.421665 6.274865 5.067578 22 H 4.822229 5.248144 5.167498 5.912402 4.558734 6 7 8 9 10 6 H 0.000000 7 C 2.253781 0.000000 8 H 2.427656 1.113236 0.000000 9 C 2.133464 2.645533 3.438674 0.000000 10 C 3.448940 1.507259 2.132846 3.010925 0.000000 11 O 2.952272 3.160245 3.848024 1.206570 3.010899 12 O 4.185856 2.429611 2.585009 3.853337 1.206785 13 O 2.842325 3.698607 4.547465 1.377306 4.191319 14 O 4.144401 2.372890 3.295354 3.110784 1.374441 15 C 4.153530 4.953684 5.821736 2.407628 5.146454 16 H 4.700141 5.681826 6.547691 3.254301 6.034079 17 H 4.752011 5.079155 6.042643 2.745144 4.986921 18 H 4.282746 5.295425 6.035970 2.651764 5.433742 19 C 5.436855 3.725555 4.521129 4.127226 2.404195 20 H 6.031915 4.369046 5.269467 4.601074 3.246058 21 H 5.981365 4.054808 4.644778 4.942283 2.620653 22 H 5.463648 4.088462 4.857491 3.920095 2.769584 11 12 13 14 15 11 O 0.000000 12 O 3.541033 0.000000 13 O 2.261816 5.142258 0.000000 14 O 3.153086 2.263885 3.984819 0.000000 15 C 2.680593 5.976611 1.453725 4.754527 0.000000 16 H 3.721994 6.942384 2.000462 5.591562 1.094993 17 H 2.785647 5.791314 2.085431 4.351821 1.094383 18 H 2.573934 6.096380 2.098706 5.236443 1.094882 19 C 3.806228 2.685544 4.957622 1.454965 5.392715 20 H 4.424257 3.711269 5.173388 2.002259 5.507635 21 H 4.581723 2.499934 5.898754 2.103223 6.414202 22 H 3.310483 2.877677 4.772202 2.079204 4.981308 16 17 18 19 20 16 H 0.000000 17 H 1.815149 0.000000 18 H 1.816586 1.801826 0.000000 19 C 6.290149 4.752258 5.790999 0.000000 20 H 6.289393 4.741288 6.057961 1.094342 0.000000 21 H 7.333283 5.816709 6.752259 1.095000 1.817042 22 H 5.959247 4.308980 5.216148 1.095480 1.816661 21 22 21 H 0.000000 22 H 1.803589 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 0.735923 2.087559 -0.795481 2 1 0 1.466985 2.493690 -1.453421 3 6 0 -0.603037 2.036321 -0.723590 4 1 0 -1.435054 2.375149 -1.295192 5 6 0 -0.620345 1.233726 0.576972 6 1 0 -1.020975 1.795445 1.449988 7 6 0 0.955763 1.293022 0.491027 8 1 0 1.401580 1.885760 1.321209 9 6 0 -1.282807 -0.115994 0.539211 10 6 0 1.721574 -0.000269 0.378062 11 8 0 -0.970955 -1.135975 1.103304 12 8 0 2.501954 -0.449189 1.181684 13 8 0 -2.426412 -0.022744 -0.222659 14 8 0 1.467981 -0.613496 -0.825572 15 6 0 -3.221882 -1.232931 -0.349110 16 1 0 -4.117301 -0.875037 -0.867904 17 1 0 -2.667221 -1.964095 -0.945288 18 1 0 -3.453482 -1.635662 0.642321 19 6 0 2.084057 -1.915820 -1.028859 20 1 0 1.930009 -2.088383 -2.098474 21 1 0 3.146070 -1.879924 -0.764538 22 1 0 1.553376 -2.649394 -0.412155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3218601 0.7541273 0.6044486 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 430.9473805674 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000550 0.000272 -0.000393 Ang= -0.08 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) = -0.205578950291 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9948 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 -0.000009377 0.000012796 -0.000010694 2 1 0.000004643 -0.000006084 0.000008092 3 6 0.000024197 -0.000022213 0.000013904 4 1 -0.000004713 0.000008499 -0.000014844 5 6 -0.000023060 0.000012960 -0.000000844 6 1 0.000004180 0.000005656 -0.000000601 7 6 0.000009211 -0.000002510 0.000010717 8 1 -0.000002006 0.000002834 -0.000006383 9 6 0.000011493 0.000001540 -0.000003709 10 6 0.000005868 -0.000004456 0.000000501 11 8 -0.000001229 0.000003945 0.000000211 12 8 -0.000000505 0.000000071 -0.000002018 13 8 -0.000016723 -0.000015544 0.000015389 14 8 -0.000015038 -0.000002365 -0.000002790 15 6 0.000010156 0.000005495 -0.000004904 16 1 0.000003301 0.000000327 -0.000006192 17 1 -0.000008973 0.000004224 -0.000000817 18 1 0.000002196 -0.000004972 0.000002341 19 6 0.000006211 -0.000002755 0.000002071 20 1 0.000003249 0.000002419 0.000000496 21 1 -0.000002552 0.000002982 0.000000692 22 1 -0.000000530 -0.000002849 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024197 RMS 0.000008475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016934 RMS 0.000003985 Search for a local minimum. Step number 31 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -1.06D-07 DEPred=-4.28D-08 R= 2.48D+00 Trust test= 2.48D+00 RLast= 1.61D-02 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00018 0.00057 0.00192 0.00237 0.00894 Eigenvalues --- 0.01299 0.01308 0.01750 0.01774 0.03535 Eigenvalues --- 0.03764 0.03862 0.04202 0.04609 0.05124 Eigenvalues --- 0.07168 0.07889 0.08137 0.10392 0.10433 Eigenvalues --- 0.11007 0.11010 0.13203 0.14766 0.15584 Eigenvalues --- 0.15763 0.15994 0.16035 0.16055 0.16098 Eigenvalues --- 0.16250 0.19961 0.21425 0.22854 0.24897 Eigenvalues --- 0.25042 0.25445 0.26186 0.27969 0.29223 Eigenvalues --- 0.32280 0.35477 0.36580 0.37092 0.37203 Eigenvalues --- 0.37222 0.37229 0.37240 0.37255 0.37283 Eigenvalues --- 0.37335 0.40707 0.40940 0.42179 0.44804 Eigenvalues --- 0.46602 0.50009 0.58846 0.81216 0.84895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-8.67171125D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.00009 -0.43732 -0.66078 0.05773 0.04029 Iteration 1 RMS(Cart)= 0.00166320 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01083 0.00000 -0.00001 0.00000 -0.00001 2.01082 R2 2.53576 0.00000 -0.00003 0.00001 -0.00002 2.53574 R3 2.88746 0.00000 0.00001 0.00001 0.00001 2.88747 R4 2.01217 0.00000 -0.00002 0.00001 0.00000 2.01216 R5 2.88820 -0.00002 -0.00002 -0.00005 -0.00007 2.88813 R6 2.10277 0.00000 -0.00011 0.00004 -0.00008 2.10270 R7 2.98494 0.00000 0.00005 0.00000 0.00006 2.98500 R8 2.84216 0.00000 0.00008 -0.00002 0.00006 2.84221 R9 2.10371 0.00001 0.00002 0.00002 0.00004 2.10376 R10 2.84831 0.00000 -0.00001 0.00005 0.00004 2.84834 R11 2.28009 0.00000 0.00002 -0.00001 0.00002 2.28011 R12 2.60273 -0.00001 -0.00012 -0.00001 -0.00013 2.60260 R13 2.28049 0.00000 0.00001 -0.00001 0.00000 2.28050 R14 2.59732 0.00000 -0.00006 -0.00001 -0.00007 2.59725 R15 2.74714 0.00000 0.00010 -0.00001 0.00009 2.74723 R16 2.74949 0.00000 0.00002 -0.00001 0.00002 2.74950 R17 2.06924 0.00000 -0.00003 -0.00001 -0.00004 2.06920 R18 2.06809 0.00000 -0.00003 -0.00002 -0.00004 2.06804 R19 2.06903 0.00000 0.00000 0.00001 0.00002 2.06904 R20 2.06801 0.00000 -0.00005 0.00000 -0.00005 2.06796 R21 2.06925 0.00000 0.00000 -0.00001 -0.00001 2.06924 R22 2.07016 0.00000 0.00001 -0.00001 0.00000 2.07015 A1 2.39388 0.00000 0.00003 0.00004 0.00007 2.39394 A2 2.23982 0.00000 -0.00005 -0.00002 -0.00007 2.23975 A3 1.64948 0.00000 0.00002 -0.00001 0.00001 1.64949 A4 2.40206 0.00000 0.00011 0.00001 0.00012 2.40218 A5 1.64781 0.00000 0.00001 0.00001 0.00002 1.64783 A6 2.23326 0.00000 -0.00013 -0.00002 -0.00015 2.23311 A7 1.98954 0.00000 -0.00003 -0.00002 -0.00005 1.98949 A8 1.49341 0.00000 0.00000 0.00001 0.00001 1.49341 A9 2.04304 0.00000 0.00001 0.00001 0.00002 2.04306 A10 1.96383 0.00000 -0.00006 0.00001 -0.00005 1.96378 A11 1.89034 0.00000 0.00017 -0.00002 0.00014 1.89048 A12 2.06216 0.00000 -0.00013 0.00001 -0.00012 2.06203 A13 1.49249 0.00000 -0.00003 -0.00001 -0.00004 1.49245 A14 1.99176 0.00000 0.00004 -0.00001 0.00003 1.99179 A15 2.04449 0.00000 -0.00004 -0.00002 -0.00006 2.04443 A16 1.95952 0.00000 -0.00015 0.00005 -0.00010 1.95942 A17 2.07013 0.00001 0.00027 0.00000 0.00027 2.07040 A18 1.88523 0.00000 -0.00008 -0.00001 -0.00009 1.88514 A19 2.25629 0.00000 -0.00021 0.00003 -0.00018 2.25611 A20 1.89532 0.00000 0.00009 -0.00004 0.00005 1.89537 A21 2.12993 0.00000 0.00013 0.00001 0.00013 2.13006 A22 2.21159 0.00000 -0.00008 0.00000 -0.00008 2.21152 A23 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A24 2.13709 0.00000 0.00007 0.00000 0.00007 2.13715 A25 2.03320 0.00000 0.00007 -0.00001 0.00006 2.03326 A26 2.03039 0.00000 0.00003 -0.00003 0.00000 2.03040 A27 1.78911 0.00000 0.00002 0.00001 0.00002 1.78913 A28 1.90311 -0.00001 -0.00021 -0.00019 -0.00039 1.90272 A29 1.92111 0.00001 0.00009 0.00013 0.00021 1.92132 A30 1.95489 0.00000 0.00004 0.00002 0.00005 1.95494 A31 1.95656 0.00000 0.00001 0.00000 0.00001 1.95657 A32 1.93344 0.00000 0.00005 0.00003 0.00008 1.93352 A33 1.79066 0.00000 0.00000 -0.00002 -0.00002 1.79065 A34 1.92581 0.00000 -0.00007 -0.00002 -0.00009 1.92572 A35 1.89189 0.00000 0.00007 0.00000 0.00008 1.89197 A36 1.95803 0.00000 -0.00003 0.00003 0.00000 1.95803 A37 1.95676 0.00000 0.00001 0.00000 0.00000 1.95676 A38 1.93467 0.00000 0.00002 0.00001 0.00003 1.93470 D1 0.00715 -0.00001 0.00128 0.00000 0.00128 0.00844 D2 3.13735 0.00000 0.00070 0.00012 0.00083 3.13818 D3 -3.12918 0.00000 0.00062 -0.00010 0.00052 -3.12865 D4 0.00102 0.00000 0.00004 0.00002 0.00007 0.00109 D5 -3.13802 0.00000 -0.00062 -0.00011 -0.00072 -3.13875 D6 1.18305 0.00000 -0.00045 -0.00016 -0.00060 1.18245 D7 -1.04419 0.00001 -0.00033 -0.00011 -0.00045 -1.04464 D8 -0.00099 0.00000 -0.00004 -0.00002 -0.00006 -0.00105 D9 -1.96310 0.00000 0.00013 -0.00007 0.00006 -1.96304 D10 2.09285 0.00001 0.00024 -0.00003 0.00021 2.09306 D11 1.96605 0.00000 -0.00011 0.00000 -0.00012 1.96593 D12 -0.00099 0.00000 -0.00004 -0.00002 -0.00006 -0.00105 D13 -2.08594 0.00000 0.00011 -0.00004 0.00007 -2.08587 D14 -1.18528 0.00001 -0.00060 0.00010 -0.00051 -1.18578 D15 3.13087 0.00000 -0.00053 0.00008 -0.00045 3.13041 D16 1.04592 0.00001 -0.00038 0.00006 -0.00032 1.04560 D17 0.00087 0.00000 0.00004 0.00002 0.00006 0.00093 D18 1.99500 0.00000 0.00005 0.00001 0.00007 1.99507 D19 -2.06877 0.00000 0.00004 0.00005 0.00009 -2.06868 D20 -1.99166 0.00000 0.00008 0.00003 0.00011 -1.99155 D21 0.00247 0.00000 0.00010 0.00003 0.00012 0.00259 D22 2.22188 0.00000 0.00008 0.00006 0.00014 2.22202 D23 2.06774 0.00000 0.00002 0.00004 0.00006 2.06780 D24 -2.22132 0.00000 0.00004 0.00004 0.00007 -2.22124 D25 -0.00191 0.00000 0.00002 0.00007 0.00009 -0.00181 D26 2.49653 0.00000 0.00002 0.00022 0.00024 2.49678 D27 -0.70673 0.00000 0.00002 0.00013 0.00015 -0.70658 D28 -1.50835 0.00000 0.00014 0.00019 0.00033 -1.50802 D29 1.57157 0.00000 0.00014 0.00010 0.00024 1.57181 D30 0.74995 0.00000 0.00010 0.00019 0.00029 0.75025 D31 -2.45331 0.00000 0.00009 0.00010 0.00020 -2.45311 D32 2.50692 0.00000 -0.00014 -0.00012 -0.00026 2.50666 D33 -0.58496 0.00000 0.00007 -0.00010 -0.00003 -0.58499 D34 -2.02503 0.00000 -0.00004 -0.00014 -0.00018 -2.02520 D35 1.16628 0.00000 0.00018 -0.00012 0.00006 1.16633 D36 0.22908 0.00000 -0.00009 -0.00008 -0.00017 0.22891 D37 -2.86280 0.00000 0.00012 -0.00006 0.00006 -2.86274 D38 -3.11839 0.00000 -0.00014 -0.00011 -0.00025 -3.11865 D39 -0.03311 0.00000 -0.00016 -0.00019 -0.00035 -0.03346 D40 -3.07850 0.00000 -0.00019 -0.00007 -0.00025 -3.07875 D41 0.11031 0.00000 0.00002 -0.00005 -0.00003 0.11029 D42 3.01345 -0.00001 -0.00235 -0.00257 -0.00492 3.00852 D43 -1.19531 -0.00001 -0.00240 -0.00263 -0.00503 -1.20034 D44 0.92896 -0.00001 -0.00242 -0.00263 -0.00505 0.92391 D45 -2.93202 -0.00001 -0.00091 -0.00027 -0.00118 -2.93319 D46 -0.84278 -0.00001 -0.00097 -0.00026 -0.00123 -0.84401 D47 1.27875 -0.00001 -0.00094 -0.00026 -0.00120 1.27755 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.008664 0.001800 NO RMS Displacement 0.001663 0.001200 NO Predicted change in Energy=-9.715487D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753049 1.444180 -0.993616 2 1 0 -2.733351 1.086472 -0.785481 3 6 0 -1.055013 2.573064 -0.796269 4 1 0 -1.213482 3.529074 -0.355006 5 6 0 0.217599 2.041028 -1.454449 6 1 0 0.480549 2.550311 -2.408173 7 6 0 -0.604022 0.711790 -1.685051 8 1 0 -0.779753 0.506488 -2.765012 9 6 0 1.452857 1.972222 -0.599156 10 6 0 -0.114123 -0.560602 -1.042471 11 8 0 2.327677 1.141339 -0.586558 12 8 0 0.270700 -1.553630 -1.610047 13 8 0 1.508917 3.104222 0.183283 14 8 0 -0.214981 -0.485761 0.326183 15 6 0 2.660168 3.228799 1.062231 16 1 0 2.548937 4.244339 1.456278 17 1 0 2.590351 2.473032 1.850627 18 1 0 3.585384 3.108226 0.489323 19 6 0 0.301959 -1.621429 1.074502 20 1 0 -0.081081 -1.437090 2.082882 21 1 0 -0.076440 -2.558696 0.653360 22 1 0 1.396375 -1.590955 1.037117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064081 0.000000 3 C 1.341857 2.242073 0.000000 4 H 2.246272 2.908885 1.064791 0.000000 5 C 2.109988 3.172823 1.528334 2.339027 0.000000 6 H 2.865913 3.886529 2.226365 2.836055 1.112700 7 C 1.527986 2.341721 2.111319 3.174515 1.579592 8 H 2.228097 2.841034 2.867482 3.890023 2.251022 9 C 3.272959 4.282943 2.586363 3.097218 1.504035 10 C 2.589906 3.104714 3.281120 4.290296 2.654852 11 O 4.112145 5.065233 3.679185 4.277230 2.452570 12 O 3.669116 4.083427 4.410142 5.441672 3.598415 13 O 3.844639 4.796525 2.795601 2.807438 2.340950 14 O 2.798607 3.170158 3.364813 4.192842 3.121288 15 C 5.185350 6.090455 4.205541 4.135684 3.702785 16 H 5.687702 6.549822 4.566791 4.236525 4.331518 17 H 5.292766 6.100280 4.506078 4.522077 4.091467 18 H 5.785069 6.755666 4.844835 4.890717 4.032262 19 C 4.230618 4.472737 4.789043 5.555874 4.451550 20 H 4.534538 4.650850 5.031837 5.646982 4.969831 21 H 4.641828 4.734627 5.421623 6.274600 5.068212 22 H 4.822323 5.248344 5.168139 5.913041 4.559464 6 7 8 9 10 6 H 0.000000 7 C 2.253743 0.000000 8 H 2.427531 1.113260 0.000000 9 C 2.133567 2.645487 3.438583 0.000000 10 C 3.449138 1.507279 2.132813 3.011170 0.000000 11 O 2.952179 3.160072 3.847703 1.206580 3.011120 12 O 4.186092 2.429586 2.584856 3.853702 1.206788 13 O 2.842534 3.698501 4.547381 1.377236 4.191380 14 O 4.144659 2.372877 3.295302 3.111208 1.374405 15 C 4.153888 4.953567 5.821668 2.407653 5.146457 16 H 4.699142 5.682253 6.547594 3.254031 6.035154 17 H 4.753379 5.080060 6.043924 2.747024 4.988700 18 H 4.283310 5.293574 6.034414 2.650088 5.430750 19 C 5.437309 3.725566 4.521062 4.127956 2.404174 20 H 6.031945 4.369035 5.269507 4.601054 3.246098 21 H 5.982070 4.054945 4.644918 4.943355 2.621000 22 H 5.464324 4.088327 4.857055 3.921328 2.769101 11 12 13 14 15 11 O 0.000000 12 O 3.541403 0.000000 13 O 2.261843 5.142450 0.000000 14 O 3.153674 2.263894 3.985000 0.000000 15 C 2.680773 5.976809 1.453770 4.754598 0.000000 16 H 3.721659 6.943280 2.000506 5.593764 1.094973 17 H 2.789673 5.794052 2.085171 4.352961 1.094362 18 H 2.570602 6.093224 2.098902 5.233176 1.094891 19 C 3.807301 2.685587 4.958104 1.454974 5.393145 20 H 4.424513 3.711476 5.173015 2.002235 5.506967 21 H 4.583386 2.500735 5.899404 2.103163 6.414928 22 H 3.311959 2.876806 4.773509 2.079266 4.982754 16 17 18 19 20 16 H 0.000000 17 H 1.815146 0.000000 18 H 1.816584 1.801864 0.000000 19 C 6.293003 4.754336 5.787309 0.000000 20 H 6.291920 4.741259 6.053287 1.094317 0.000000 21 H 7.336114 5.819236 6.749064 1.094996 1.817018 22 H 5.962780 4.313162 5.212882 1.095478 1.816638 21 22 21 H 0.000000 22 H 1.803601 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 0.735738 2.087372 -0.795612 2 1 0 1.466883 2.493862 -1.453229 3 6 0 -0.603216 2.036188 -0.723767 4 1 0 -1.435276 2.374617 -1.295538 5 6 0 -0.620630 1.233815 0.576886 6 1 0 -1.021172 1.795746 1.449756 7 6 0 0.955515 1.292940 0.490979 8 1 0 1.401281 1.885734 1.321180 9 6 0 -1.283075 -0.115954 0.539306 10 6 0 1.721551 -0.000249 0.378110 11 8 0 -0.971202 -1.135676 1.103875 12 8 0 2.502087 -0.448847 1.181764 13 8 0 -2.426469 -0.022975 -0.222785 14 8 0 1.468169 -0.613526 -0.825500 15 6 0 -3.221755 -1.233320 -0.349404 16 1 0 -4.119369 -0.874593 -0.863770 17 1 0 -2.668715 -1.962233 -0.949787 18 1 0 -3.449308 -1.639077 0.641740 19 6 0 2.084735 -1.915619 -1.028841 20 1 0 1.929623 -2.088748 -2.098185 21 1 0 3.147012 -1.878914 -0.765709 22 1 0 1.555186 -2.649246 -0.411231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3218586 0.7540185 0.6044210 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 430.9407566896 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 0.000007 -0.000055 Ang= 0.01 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) = -0.205579098517 A.U. after 9 cycles NFock= 8 Conv=0.76D-08 -V/T= 0.9948 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 -0.000029171 0.000015832 -0.000054430 2 1 0.000008650 -0.000010538 0.000031645 3 6 0.000033058 -0.000014106 0.000048321 4 1 -0.000021121 0.000013276 -0.000022941 5 6 -0.000009102 -0.000030776 0.000025741 6 1 0.000018659 0.000012319 -0.000010341 7 6 0.000005471 0.000002990 -0.000004709 8 1 -0.000004462 0.000004792 0.000002073 9 6 -0.000000646 -0.000028813 -0.000049588 10 6 -0.000005373 0.000013528 -0.000028285 11 8 0.000000844 0.000011816 0.000011687 12 8 0.000007625 0.000000179 0.000006760 13 8 -0.000001087 0.000006981 0.000042754 14 8 -0.000006818 -0.000001561 0.000018173 15 6 -0.000011506 0.000001106 -0.000026370 16 1 0.000005026 0.000006741 -0.000000109 17 1 -0.000005408 0.000001774 0.000005195 18 1 0.000008823 -0.000005263 0.000004003 19 6 0.000007415 -0.000002722 -0.000012085 20 1 -0.000001114 0.000005031 0.000012087 21 1 -0.000000143 0.000001847 0.000000586 22 1 0.000000378 -0.000004431 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054430 RMS 0.000017778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023621 RMS 0.000007416 Search for a local minimum. Step number 32 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -1.48D-07 DEPred=-9.72D-08 R= 1.53D+00 Trust test= 1.53D+00 RLast= 9.22D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00016 0.00049 0.00108 0.00226 0.00776 Eigenvalues --- 0.01290 0.01300 0.01580 0.01770 0.03553 Eigenvalues --- 0.03858 0.03885 0.04359 0.04610 0.05137 Eigenvalues --- 0.07540 0.08038 0.08911 0.10396 0.10435 Eigenvalues --- 0.11006 0.11014 0.13366 0.15095 0.15588 Eigenvalues --- 0.15723 0.16000 0.16029 0.16079 0.16251 Eigenvalues --- 0.16375 0.20335 0.22172 0.22852 0.25045 Eigenvalues --- 0.25446 0.25781 0.26510 0.27945 0.29277 Eigenvalues --- 0.32339 0.35938 0.37085 0.37157 0.37203 Eigenvalues --- 0.37222 0.37230 0.37242 0.37260 0.37300 Eigenvalues --- 0.38820 0.40848 0.42002 0.42931 0.45457 Eigenvalues --- 0.47280 0.50413 0.59258 0.81267 0.85046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.42386689D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.18425 -1.38002 0.16949 0.00725 0.01904 Iteration 1 RMS(Cart)= 0.00324552 RMS(Int)= 0.00001474 Iteration 2 RMS(Cart)= 0.00001513 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01082 0.00000 -0.00001 0.00000 -0.00001 2.01081 R2 2.53574 0.00000 -0.00002 -0.00001 -0.00003 2.53571 R3 2.88747 0.00000 0.00002 0.00001 0.00003 2.88751 R4 2.01216 0.00001 0.00000 0.00001 0.00001 2.01217 R5 2.88813 0.00001 -0.00009 0.00000 -0.00009 2.88804 R6 2.10270 0.00002 -0.00007 -0.00001 -0.00008 2.10262 R7 2.98500 -0.00001 0.00006 -0.00001 0.00005 2.98504 R8 2.84221 -0.00001 0.00006 0.00004 0.00010 2.84231 R9 2.10376 0.00000 0.00005 0.00000 0.00005 2.10380 R10 2.84834 -0.00001 0.00004 -0.00005 0.00000 2.84834 R11 2.28011 -0.00001 0.00002 0.00001 0.00003 2.28014 R12 2.60260 0.00002 -0.00015 0.00003 -0.00012 2.60248 R13 2.28050 0.00000 0.00000 0.00000 0.00001 2.28051 R14 2.59725 0.00002 -0.00007 0.00001 -0.00006 2.59719 R15 2.74723 -0.00001 0.00009 0.00003 0.00012 2.74735 R16 2.74950 0.00000 0.00002 0.00001 0.00003 2.74954 R17 2.06920 0.00001 -0.00004 0.00000 -0.00004 2.06916 R18 2.06804 0.00000 -0.00005 -0.00001 -0.00006 2.06799 R19 2.06904 0.00001 0.00002 0.00004 0.00005 2.06910 R20 2.06796 0.00001 -0.00005 0.00000 -0.00004 2.06791 R21 2.06924 0.00000 -0.00001 0.00001 0.00001 2.06925 R22 2.07015 0.00000 -0.00001 0.00000 -0.00001 2.07015 A1 2.39394 0.00000 0.00008 0.00002 0.00010 2.39404 A2 2.23975 0.00001 -0.00008 -0.00001 -0.00009 2.23966 A3 1.64949 -0.00001 0.00000 -0.00001 -0.00001 1.64948 A4 2.40218 -0.00001 0.00012 -0.00001 0.00011 2.40229 A5 1.64783 0.00000 0.00003 0.00001 0.00004 1.64787 A6 2.23311 0.00001 -0.00015 0.00001 -0.00015 2.23296 A7 1.98949 0.00000 -0.00005 0.00004 -0.00001 1.98948 A8 1.49341 0.00000 0.00001 0.00000 0.00001 1.49342 A9 2.04306 0.00000 0.00007 -0.00006 0.00001 2.04307 A10 1.96378 0.00000 -0.00004 0.00002 -0.00002 1.96376 A11 1.89048 -0.00001 0.00013 0.00003 0.00015 1.89064 A12 2.06203 0.00000 -0.00015 -0.00003 -0.00019 2.06185 A13 1.49245 0.00001 -0.00004 0.00001 -0.00004 1.49241 A14 1.99179 0.00000 0.00004 -0.00005 0.00000 1.99179 A15 2.04443 0.00000 -0.00009 -0.00002 -0.00010 2.04432 A16 1.95942 0.00000 -0.00010 -0.00002 -0.00012 1.95930 A17 2.07040 -0.00002 0.00030 0.00003 0.00033 2.07073 A18 1.88514 0.00001 -0.00009 0.00004 -0.00006 1.88509 A19 2.25611 0.00002 -0.00023 0.00000 -0.00023 2.25588 A20 1.89537 -0.00001 0.00008 -0.00001 0.00007 1.89543 A21 2.13006 -0.00001 0.00014 0.00000 0.00015 2.13021 A22 2.21152 0.00001 -0.00008 0.00001 -0.00007 2.21145 A23 1.93341 0.00000 0.00001 -0.00002 -0.00001 1.93339 A24 2.13715 -0.00001 0.00006 0.00001 0.00007 2.13723 A25 2.03326 0.00000 0.00006 0.00008 0.00015 2.03341 A26 2.03040 0.00000 0.00001 0.00003 0.00004 2.03044 A27 1.78913 0.00000 0.00003 0.00008 0.00010 1.78924 A28 1.90272 -0.00001 -0.00044 -0.00031 -0.00075 1.90197 A29 1.92132 0.00001 0.00024 0.00027 0.00051 1.92183 A30 1.95494 0.00000 0.00005 -0.00002 0.00004 1.95498 A31 1.95657 0.00000 0.00001 -0.00003 -0.00002 1.95656 A32 1.93352 0.00000 0.00009 0.00001 0.00010 1.93362 A33 1.79065 0.00000 -0.00002 0.00002 0.00000 1.79065 A34 1.92572 0.00000 -0.00010 0.00011 0.00001 1.92573 A35 1.89197 0.00001 0.00009 -0.00012 -0.00003 1.89194 A36 1.95803 0.00000 0.00000 -0.00001 -0.00001 1.95803 A37 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A38 1.93470 0.00000 0.00003 0.00000 0.00003 1.93472 D1 0.00844 -0.00002 0.00120 -0.00015 0.00105 0.00949 D2 3.13818 -0.00001 0.00080 -0.00009 0.00071 3.13889 D3 -3.12865 -0.00001 0.00046 -0.00011 0.00035 -3.12830 D4 0.00109 0.00000 0.00006 -0.00005 0.00001 0.00110 D5 -3.13875 0.00001 -0.00070 0.00008 -0.00062 -3.13936 D6 1.18245 0.00001 -0.00058 0.00011 -0.00047 1.18198 D7 -1.04464 0.00000 -0.00039 0.00011 -0.00028 -1.04492 D8 -0.00105 0.00000 -0.00006 0.00005 -0.00001 -0.00107 D9 -1.96304 -0.00001 0.00006 0.00007 0.00014 -1.96291 D10 2.09306 -0.00001 0.00025 0.00008 0.00033 2.09338 D11 1.96593 0.00001 -0.00011 0.00008 -0.00003 1.96590 D12 -0.00105 0.00000 -0.00006 0.00005 -0.00001 -0.00107 D13 -2.08587 0.00000 0.00009 0.00010 0.00019 -2.08568 D14 -1.18578 0.00001 -0.00045 0.00013 -0.00032 -1.18610 D15 3.13041 0.00001 -0.00040 0.00010 -0.00030 3.13011 D16 1.04560 0.00000 -0.00025 0.00015 -0.00010 1.04550 D17 0.00093 0.00000 0.00005 -0.00004 0.00001 0.00094 D18 1.99507 0.00000 0.00007 -0.00009 -0.00002 1.99505 D19 -2.06868 0.00000 0.00012 -0.00003 0.00008 -2.06860 D20 -1.99155 0.00000 0.00011 -0.00009 0.00002 -1.99153 D21 0.00259 0.00000 0.00013 -0.00014 -0.00001 0.00258 D22 2.22202 -0.00001 0.00017 -0.00008 0.00009 2.22212 D23 2.06780 0.00000 0.00011 -0.00012 -0.00001 2.06779 D24 -2.22124 0.00000 0.00013 -0.00017 -0.00004 -2.22129 D25 -0.00181 0.00000 0.00017 -0.00011 0.00006 -0.00175 D26 2.49678 0.00000 0.00099 -0.00028 0.00071 2.49749 D27 -0.70658 0.00000 0.00086 -0.00036 0.00050 -0.70608 D28 -1.50802 0.00000 0.00110 -0.00025 0.00085 -1.50717 D29 1.57181 0.00000 0.00096 -0.00032 0.00064 1.57245 D30 0.75025 0.00000 0.00103 -0.00022 0.00081 0.75106 D31 -2.45311 0.00000 0.00089 -0.00029 0.00060 -2.45251 D32 2.50666 0.00000 -0.00067 0.00015 -0.00052 2.50614 D33 -0.58499 0.00000 -0.00044 0.00011 -0.00034 -0.58533 D34 -2.02520 0.00000 -0.00059 0.00016 -0.00043 -2.02564 D35 1.16633 0.00000 -0.00037 0.00012 -0.00025 1.16608 D36 0.22891 0.00000 -0.00056 0.00019 -0.00037 0.22854 D37 -2.86274 -0.00001 -0.00034 0.00015 -0.00019 -2.86293 D38 -3.11865 0.00000 -0.00026 -0.00021 -0.00047 -3.11912 D39 -0.03346 0.00000 -0.00040 -0.00028 -0.00068 -0.03414 D40 -3.07875 0.00000 -0.00031 0.00017 -0.00014 -3.07889 D41 0.11029 0.00000 -0.00009 0.00013 0.00004 0.11033 D42 3.00852 -0.00001 -0.00547 -0.00454 -0.01001 2.99851 D43 -1.20034 -0.00001 -0.00558 -0.00466 -0.01025 -1.21058 D44 0.92391 -0.00001 -0.00561 -0.00468 -0.01028 0.91363 D45 -2.93319 -0.00001 -0.00131 0.00177 0.00046 -2.93273 D46 -0.84401 0.00000 -0.00136 0.00182 0.00046 -0.84355 D47 1.27755 0.00000 -0.00133 0.00181 0.00048 1.27803 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.018739 0.001800 NO RMS Displacement 0.003246 0.001200 NO Predicted change in Energy=-1.265284D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753033 1.443978 -0.993054 2 1 0 -2.733293 1.086065 -0.785101 3 6 0 -1.055259 2.573037 -0.795879 4 1 0 -1.213662 3.528920 -0.354310 5 6 0 0.217260 2.041471 -1.454505 6 1 0 0.479692 2.550876 -2.408258 7 6 0 -0.604012 0.711957 -1.684924 8 1 0 -0.779994 0.506788 -2.764896 9 6 0 1.452813 1.972746 -0.599542 10 6 0 -0.113923 -0.560542 -1.042705 11 8 0 2.328049 1.142262 -0.588039 12 8 0 0.270432 -1.553550 -1.610642 13 8 0 1.508563 3.104184 0.183619 14 8 0 -0.214219 -0.485855 0.325965 15 6 0 2.659676 3.228600 1.062876 16 1 0 2.553986 4.247593 1.449403 17 1 0 2.583892 2.478963 1.856514 18 1 0 3.585072 3.098310 0.492337 19 6 0 0.302781 -1.621707 1.073998 20 1 0 -0.080241 -1.437640 2.082408 21 1 0 -0.075592 -2.558887 0.652632 22 1 0 1.397190 -1.591148 1.036596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064075 0.000000 3 C 1.341842 2.242098 0.000000 4 H 2.246307 2.909021 1.064794 0.000000 5 C 2.109974 3.172801 1.528285 2.338904 0.000000 6 H 2.865848 3.886333 2.226282 2.835969 1.112658 7 C 1.528002 2.341683 2.111314 3.174506 1.579617 8 H 2.228128 2.840867 2.867435 3.890022 2.250976 9 C 3.272904 4.283004 2.586373 3.097080 1.504086 10 C 2.589836 3.104637 3.281213 4.290340 2.655134 11 O 4.112214 5.065489 3.679278 4.277205 2.452502 12 O 3.668924 4.083069 4.410218 5.441728 3.598803 13 O 3.844327 4.796308 2.795481 2.807183 2.340998 14 O 2.798574 3.170352 3.364922 4.192860 3.121478 15 C 5.184952 6.090123 4.205410 4.135379 3.702955 16 H 5.690015 6.553136 4.568597 4.238519 4.331275 17 H 5.291518 6.098423 4.504160 4.517917 4.093311 18 H 5.782609 6.752978 4.844386 4.891838 4.031036 19 C 4.230544 4.472809 4.789216 5.555954 4.451911 20 H 4.534360 4.650847 5.031970 5.647031 4.970159 21 H 4.641662 4.734567 5.421677 6.274594 5.068441 22 H 4.822383 5.248518 5.168453 5.913228 4.560015 6 7 8 9 10 6 H 0.000000 7 C 2.253719 0.000000 8 H 2.427405 1.113285 0.000000 9 C 2.133694 2.645406 3.438491 0.000000 10 C 3.449353 1.507277 2.132788 3.011412 0.000000 11 O 2.951916 3.159952 3.847397 1.206596 3.011560 12 O 4.186442 2.429546 2.584703 3.854233 1.206791 13 O 2.842983 3.698266 4.547274 1.377172 4.191247 14 O 4.144783 2.372839 3.295279 3.111315 1.374372 15 C 4.154565 4.953338 5.821634 2.407763 5.146253 16 H 4.697137 5.683105 6.547470 3.253566 6.037095 17 H 4.756166 5.082010 6.046705 2.750965 4.992222 18 H 4.284450 5.289949 6.031530 2.646813 5.424584 19 C 5.437633 3.725575 4.521062 4.128366 2.404193 20 H 6.032235 4.368969 5.269422 4.601505 3.246039 21 H 5.982230 4.054851 4.644787 4.943649 2.620882 22 H 5.464904 4.088492 4.857242 3.921911 2.769315 11 12 13 14 15 11 O 0.000000 12 O 3.542162 0.000000 13 O 2.261891 5.142648 0.000000 14 O 3.154251 2.263914 3.984548 0.000000 15 C 2.681101 5.977052 1.453834 4.753892 0.000000 16 H 3.720927 6.944909 2.000626 5.597375 1.094953 17 H 2.797869 5.799521 2.084662 4.354556 1.094331 18 H 2.563872 6.086802 2.099341 5.225756 1.094919 19 C 3.808360 2.685700 4.957896 1.454992 5.392639 20 H 4.425726 3.711472 5.172801 2.002233 5.506395 21 H 4.584241 2.500569 5.899144 2.103186 6.414437 22 H 3.313227 2.877301 4.773481 2.079257 4.982422 16 17 18 19 20 16 H 0.000000 17 H 1.815127 0.000000 18 H 1.816581 1.801924 0.000000 19 C 6.297423 4.757236 5.778436 0.000000 20 H 6.297756 4.742195 6.044641 1.094293 0.000000 21 H 7.340144 5.822554 6.740181 1.094999 1.816996 22 H 5.966531 4.318141 5.203274 1.095474 1.816615 21 22 21 H 0.000000 22 H 1.803617 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 0.735558 2.087038 -0.796057 2 1 0 1.466734 2.493633 -1.453565 3 6 0 -0.603379 2.036088 -0.723985 4 1 0 -1.435549 2.374243 -1.295763 5 6 0 -0.620767 1.234091 0.576844 6 1 0 -1.021051 1.796326 1.449583 7 6 0 0.955403 1.292888 0.490716 8 1 0 1.401278 1.885872 1.320758 9 6 0 -1.283254 -0.115725 0.539658 10 6 0 1.721596 -0.000218 0.377972 11 8 0 -0.971538 -1.135008 1.105139 12 8 0 2.502585 -0.448312 1.181472 13 8 0 -2.426292 -0.023189 -0.222905 14 8 0 1.467908 -0.613855 -0.825353 15 6 0 -3.221347 -1.233732 -0.349824 16 1 0 -4.123371 -0.873297 -0.855155 17 1 0 -2.671805 -1.958153 -0.958739 18 1 0 -3.440732 -1.645662 0.640646 19 6 0 2.084729 -1.915853 -1.028664 20 1 0 1.929653 -2.089032 -2.097981 21 1 0 3.147003 -1.878946 -0.765540 22 1 0 1.555291 -2.649541 -0.411038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3217583 0.7539846 0.6044374 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 430.9365471534 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 -0.000041 -0.000026 Ang= 0.01 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) = -0.205579308587 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9948 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 -0.000047269 0.000014607 -0.000099730 2 1 0.000011642 -0.000012455 0.000053795 3 6 0.000035540 0.000006379 0.000082062 4 1 -0.000035805 0.000014544 -0.000027727 5 6 0.000018904 -0.000077738 0.000061090 6 1 0.000033243 0.000018413 -0.000018737 7 6 -0.000012702 0.000015099 -0.000024101 8 1 -0.000005016 0.000004465 0.000010542 9 6 -0.000008733 -0.000051421 -0.000094268 10 6 -0.000002987 0.000025159 -0.000051069 11 8 -0.000003298 0.000024861 0.000024074 12 8 0.000013612 -0.000000206 0.000017143 13 8 0.000020981 0.000022840 0.000067969 14 8 0.000003511 -0.000009055 0.000038822 15 6 -0.000040916 -0.000006255 -0.000054744 16 1 0.000005540 0.000011797 0.000004699 17 1 -0.000002347 -0.000001387 0.000010866 18 1 0.000012994 -0.000005567 0.000004475 19 6 0.000005868 0.000002275 -0.000026986 20 1 -0.000004785 0.000006594 0.000023116 21 1 0.000001354 0.000002098 0.000000099 22 1 0.000000671 -0.000005046 -0.000001391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099730 RMS 0.000032406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000041709 RMS 0.000014876 Search for a local minimum. Step number 33 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -2.10D-07 DEPred=-1.27D-07 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.79D-02 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00015 0.00032 0.00073 0.00226 0.00698 Eigenvalues --- 0.01272 0.01300 0.01442 0.01776 0.03552 Eigenvalues --- 0.03860 0.03889 0.04355 0.04609 0.05137 Eigenvalues --- 0.07586 0.08042 0.09551 0.10399 0.10450 Eigenvalues --- 0.11003 0.11015 0.13473 0.15425 0.15588 Eigenvalues --- 0.15708 0.15997 0.16032 0.16085 0.16256 Eigenvalues --- 0.16603 0.20397 0.22401 0.22898 0.25049 Eigenvalues --- 0.25479 0.25963 0.27242 0.27948 0.29454 Eigenvalues --- 0.32188 0.36028 0.37086 0.37185 0.37203 Eigenvalues --- 0.37224 0.37230 0.37242 0.37263 0.37297 Eigenvalues --- 0.39250 0.40836 0.42037 0.43681 0.46774 Eigenvalues --- 0.48687 0.55520 0.62538 0.81442 0.85478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-3.67138941D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.76559 -1.61181 -1.11975 0.43584 0.53012 Iteration 1 RMS(Cart)= 0.00671422 RMS(Int)= 0.00006386 Iteration 2 RMS(Cart)= 0.00006558 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01081 0.00000 -0.00001 0.00000 -0.00002 2.01079 R2 2.53571 0.00002 -0.00003 0.00001 -0.00002 2.53569 R3 2.88751 0.00000 0.00006 0.00000 0.00007 2.88757 R4 2.01217 0.00001 0.00003 -0.00001 0.00002 2.01219 R5 2.88804 0.00004 -0.00018 0.00002 -0.00016 2.88788 R6 2.10262 0.00003 -0.00005 0.00003 -0.00002 2.10260 R7 2.98504 -0.00002 0.00004 -0.00001 0.00004 2.98508 R8 2.84231 -0.00003 0.00012 -0.00005 0.00007 2.84238 R9 2.10380 -0.00001 0.00008 -0.00002 0.00005 2.10386 R10 2.84834 -0.00001 0.00001 0.00002 0.00003 2.84837 R11 2.28014 -0.00002 0.00002 -0.00001 0.00001 2.28015 R12 2.60248 0.00004 -0.00011 0.00001 -0.00010 2.60237 R13 2.28051 0.00000 0.00000 0.00000 0.00001 2.28051 R14 2.59719 0.00003 -0.00007 0.00001 -0.00006 2.59712 R15 2.74735 -0.00004 0.00014 -0.00004 0.00011 2.74745 R16 2.74954 -0.00001 0.00005 -0.00001 0.00004 2.74958 R17 2.06916 0.00001 -0.00005 0.00001 -0.00005 2.06911 R18 2.06799 0.00001 -0.00009 0.00000 -0.00009 2.06790 R19 2.06910 0.00001 0.00008 0.00004 0.00012 2.06922 R20 2.06791 0.00002 -0.00005 0.00001 -0.00004 2.06788 R21 2.06925 0.00000 0.00000 -0.00001 -0.00002 2.06923 R22 2.07015 0.00000 -0.00002 0.00001 -0.00001 2.07014 A1 2.39404 -0.00001 0.00018 -0.00004 0.00014 2.39418 A2 2.23966 0.00001 -0.00014 0.00003 -0.00011 2.23955 A3 1.64948 -0.00001 -0.00004 0.00001 -0.00003 1.64945 A4 2.40229 -0.00002 0.00011 -0.00004 0.00007 2.40236 A5 1.64787 -0.00001 0.00007 -0.00001 0.00005 1.64792 A6 2.23296 0.00003 -0.00017 0.00005 -0.00012 2.23284 A7 1.98948 0.00000 0.00002 -0.00004 -0.00001 1.98946 A8 1.49342 0.00000 0.00002 0.00000 0.00003 1.49345 A9 2.04307 0.00001 -0.00005 0.00004 -0.00001 2.04306 A10 1.96376 0.00001 0.00007 -0.00004 0.00003 1.96379 A11 1.89064 -0.00001 0.00015 -0.00005 0.00010 1.89074 A12 2.06185 0.00001 -0.00025 0.00009 -0.00016 2.06169 A13 1.49241 0.00002 -0.00005 0.00000 -0.00005 1.49237 A14 1.99179 -0.00001 -0.00007 0.00004 -0.00002 1.99176 A15 2.04432 0.00000 -0.00012 0.00003 -0.00009 2.04423 A16 1.95930 0.00001 -0.00015 0.00005 -0.00011 1.95919 A17 2.07073 -0.00004 0.00045 -0.00012 0.00033 2.07106 A18 1.88509 0.00001 -0.00005 0.00000 -0.00005 1.88504 A19 2.25588 0.00004 -0.00018 0.00006 -0.00012 2.25577 A20 1.89543 -0.00001 0.00000 -0.00005 -0.00005 1.89538 A21 2.13021 -0.00003 0.00016 -0.00001 0.00015 2.13036 A22 2.21145 0.00002 -0.00006 0.00000 -0.00006 2.21139 A23 1.93339 0.00001 -0.00005 0.00002 -0.00003 1.93337 A24 2.13723 -0.00002 0.00010 -0.00002 0.00007 2.13730 A25 2.03341 -0.00001 0.00019 0.00006 0.00024 2.03365 A26 2.03044 -0.00001 0.00003 -0.00001 0.00002 2.03046 A27 1.78924 0.00001 0.00015 0.00010 0.00025 1.78949 A28 1.90197 0.00000 -0.00113 -0.00028 -0.00141 1.90056 A29 1.92183 0.00002 0.00078 0.00024 0.00102 1.92284 A30 1.95498 -0.00001 0.00005 -0.00002 0.00003 1.95501 A31 1.95656 -0.00001 -0.00003 -0.00003 -0.00006 1.95649 A32 1.93362 -0.00001 0.00015 0.00000 0.00015 1.93377 A33 1.79065 0.00000 -0.00002 0.00001 -0.00001 1.79063 A34 1.92573 0.00000 0.00000 -0.00008 -0.00008 1.92565 A35 1.89194 0.00000 -0.00004 0.00008 0.00004 1.89198 A36 1.95803 0.00000 0.00002 0.00001 0.00003 1.95805 A37 1.95676 0.00000 -0.00002 -0.00001 -0.00003 1.95673 A38 1.93472 0.00000 0.00004 0.00000 0.00004 1.93477 D1 0.00949 -0.00003 0.00016 0.00009 0.00025 0.00974 D2 3.13889 -0.00003 0.00036 0.00003 0.00039 3.13928 D3 -3.12830 -0.00001 -0.00030 0.00014 -0.00017 -3.12847 D4 0.00110 0.00000 -0.00010 0.00008 -0.00003 0.00107 D5 -3.13936 0.00002 -0.00030 -0.00004 -0.00034 -3.13970 D6 1.18198 0.00001 -0.00010 -0.00009 -0.00019 1.18179 D7 -1.04492 -0.00001 0.00016 -0.00016 -0.00001 -1.04492 D8 -0.00107 0.00000 0.00010 -0.00007 0.00003 -0.00104 D9 -1.96291 -0.00001 0.00030 -0.00013 0.00017 -1.96274 D10 2.09338 -0.00003 0.00056 -0.00020 0.00036 2.09374 D11 1.96590 0.00001 0.00019 -0.00012 0.00007 1.96597 D12 -0.00107 0.00000 0.00010 -0.00007 0.00003 -0.00104 D13 -2.08568 0.00000 0.00038 -0.00019 0.00019 -2.08548 D14 -1.18610 0.00001 0.00036 -0.00017 0.00019 -1.18591 D15 3.13011 0.00001 0.00027 -0.00012 0.00015 3.13026 D16 1.04550 0.00000 0.00055 -0.00024 0.00031 1.04582 D17 0.00094 0.00000 -0.00009 0.00006 -0.00002 0.00091 D18 1.99505 0.00000 -0.00020 0.00012 -0.00008 1.99497 D19 -2.06860 -0.00001 -0.00001 0.00005 0.00004 -2.06856 D20 -1.99153 -0.00001 -0.00013 0.00011 -0.00002 -1.99155 D21 0.00258 -0.00001 -0.00024 0.00016 -0.00008 0.00250 D22 2.22212 -0.00001 -0.00005 0.00010 0.00004 2.22216 D23 2.06779 0.00000 -0.00018 0.00013 -0.00005 2.06773 D24 -2.22129 0.00000 -0.00029 0.00018 -0.00011 -2.22140 D25 -0.00175 0.00000 -0.00010 0.00012 0.00001 -0.00174 D26 2.49749 0.00000 0.00031 -0.00058 -0.00027 2.49722 D27 -0.70608 0.00000 -0.00003 -0.00056 -0.00059 -0.70667 D28 -1.50717 0.00000 0.00044 -0.00065 -0.00021 -1.50737 D29 1.57245 0.00000 0.00010 -0.00063 -0.00053 1.57192 D30 0.75106 0.00000 0.00046 -0.00067 -0.00020 0.75085 D31 -2.45251 0.00000 0.00012 -0.00065 -0.00052 -2.45304 D32 2.50614 0.00001 -0.00016 0.00012 -0.00004 2.50610 D33 -0.58533 -0.00001 0.00008 0.00013 0.00021 -0.58512 D34 -2.02564 0.00001 -0.00003 0.00007 0.00004 -2.02560 D35 1.16608 -0.00001 0.00021 0.00008 0.00029 1.16637 D36 0.22854 0.00000 0.00009 0.00004 0.00012 0.22866 D37 -2.86293 -0.00001 0.00033 0.00004 0.00037 -2.86256 D38 -3.11912 0.00000 -0.00069 -0.00018 -0.00087 -3.11999 D39 -0.03414 0.00000 -0.00102 -0.00016 -0.00118 -0.03532 D40 -3.07889 0.00001 -0.00015 -0.00004 -0.00020 -3.07909 D41 0.11033 -0.00001 0.00008 -0.00004 0.00004 0.11037 D42 2.99851 -0.00001 -0.01521 -0.00413 -0.01934 2.97917 D43 -1.21058 -0.00001 -0.01557 -0.00423 -0.01980 -1.23039 D44 0.91363 -0.00001 -0.01562 -0.00426 -0.01988 0.89375 D45 -2.93273 -0.00001 0.00047 -0.00130 -0.00084 -2.93357 D46 -0.84355 0.00000 0.00048 -0.00133 -0.00085 -0.84439 D47 1.27803 -0.00001 0.00051 -0.00133 -0.00082 1.27721 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.036775 0.001800 NO RMS Displacement 0.006716 0.001200 NO Predicted change in Energy=-1.178624D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753078 1.443407 -0.991953 2 1 0 -2.733109 1.084878 -0.784025 3 6 0 -1.055798 2.572732 -0.794632 4 1 0 -1.214457 3.528421 -0.352705 5 6 0 0.216668 2.042184 -1.453988 6 1 0 0.478434 2.552192 -2.407590 7 6 0 -0.603950 0.712290 -1.684679 8 1 0 -0.780272 0.507649 -2.764726 9 6 0 1.452581 1.973552 -0.599474 10 6 0 -0.113283 -0.560470 -1.043384 11 8 0 2.328030 1.143273 -0.588685 12 8 0 0.271218 -1.552974 -1.612109 13 8 0 1.508398 3.104904 0.183711 14 8 0 -0.213537 -0.486759 0.325310 15 6 0 2.659147 3.229243 1.063548 16 1 0 2.564987 4.255197 1.434251 17 1 0 2.571290 2.492731 1.868092 18 1 0 3.584724 3.078850 0.498151 19 6 0 0.303748 -1.623020 1.072568 20 1 0 -0.078543 -1.439248 2.081289 21 1 0 -0.075159 -2.559908 0.651056 22 1 0 1.398137 -1.592701 1.034467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064067 0.000000 3 C 1.341831 2.242141 0.000000 4 H 2.246338 2.909165 1.064806 0.000000 5 C 2.109955 3.172770 1.528202 2.338770 0.000000 6 H 2.865847 3.886255 2.226190 2.835746 1.112648 7 C 1.528037 2.341649 2.111302 3.174503 1.579636 8 H 2.228165 2.840764 2.867360 3.889913 2.250938 9 C 3.272819 4.282967 2.586324 3.097032 1.504123 10 C 2.589806 3.104501 3.281337 4.290531 2.655423 11 O 4.111952 5.065244 3.679139 4.277129 2.452477 12 O 3.668878 4.082887 4.410294 5.441866 3.599047 13 O 3.844475 4.796603 2.795615 2.807321 2.340940 14 O 2.798376 3.170002 3.365139 4.193234 3.121943 15 C 5.184788 6.090013 4.205313 4.135226 3.703080 16 H 5.695464 6.560602 4.572602 4.243302 4.330583 17 H 5.289717 6.095279 4.500252 4.509598 4.096762 18 H 5.778167 6.747957 4.843747 4.894713 4.028564 19 C 4.230337 4.472376 4.789482 5.556410 4.452503 20 H 4.534156 4.650586 5.032090 5.647331 4.970483 21 H 4.641273 4.733774 5.421776 6.274813 5.069085 22 H 4.822290 5.248193 5.168968 5.914032 4.560775 6 7 8 9 10 6 H 0.000000 7 C 2.253751 0.000000 8 H 2.427353 1.113314 0.000000 9 C 2.133792 2.645330 3.438433 0.000000 10 C 3.449616 1.507293 2.132785 3.011686 0.000000 11 O 2.952029 3.159661 3.847170 1.206603 3.011562 12 O 4.186659 2.429528 2.584632 3.854534 1.206794 13 O 2.842738 3.698310 4.547200 1.377117 4.191728 14 O 4.145212 2.372804 3.295202 3.111961 1.374339 15 C 4.154841 4.953343 5.821714 2.407946 5.146597 16 H 4.691873 5.685251 6.547234 3.252597 6.041726 17 H 4.760781 5.086679 6.052811 2.758612 5.000567 18 H 4.285993 5.283024 6.025830 2.640549 5.412600 19 C 5.438235 3.725587 4.521025 4.129269 2.404200 20 H 6.032565 4.368945 5.269410 4.601959 3.246080 21 H 5.982920 4.054942 4.644852 4.944701 2.621131 22 H 5.465687 4.088409 4.857036 3.923122 2.768998 11 12 13 14 15 11 O 0.000000 12 O 3.542262 0.000000 13 O 2.261944 5.143093 0.000000 14 O 3.154671 2.263933 3.985618 0.000000 15 C 2.681564 5.977536 1.453890 4.754574 0.000000 16 H 3.719205 6.948131 2.000851 5.606789 1.094928 17 H 2.813533 5.811184 2.083659 4.360367 1.094285 18 H 2.550872 6.073410 2.100162 5.212506 1.094982 19 C 3.809180 2.685787 4.959285 1.455014 5.393740 20 H 4.426032 3.711664 5.173828 2.002228 5.506863 21 H 4.585392 2.501161 5.900522 2.103142 6.415672 22 H 3.314344 2.876784 4.775294 2.079303 4.984188 16 17 18 19 20 16 H 0.000000 17 H 1.815088 0.000000 18 H 1.816574 1.802033 0.000000 19 C 6.308521 4.765922 5.762146 0.000000 20 H 6.311387 4.746317 6.028189 1.094274 0.000000 21 H 7.350470 5.832155 6.724114 1.094990 1.816991 22 H 5.976560 4.331510 5.185768 1.095471 1.816581 21 22 21 H 0.000000 22 H 1.803633 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 0.735110 2.086765 -0.796290 2 1 0 1.466355 2.493457 -1.453648 3 6 0 -0.603811 2.035784 -0.724167 4 1 0 -1.436067 2.373876 -1.295882 5 6 0 -0.621215 1.234049 0.576725 6 1 0 -1.021580 1.796411 1.449331 7 6 0 0.954979 1.292852 0.490667 8 1 0 1.400700 1.886088 1.320651 9 6 0 -1.283489 -0.115917 0.539673 10 6 0 1.721626 -0.000018 0.378111 11 8 0 -0.971418 -1.135064 1.105218 12 8 0 2.502675 -0.447727 1.181774 13 8 0 -2.426798 -0.023440 -0.222393 14 8 0 1.468495 -0.613645 -0.825299 15 6 0 -3.221408 -1.234239 -0.350286 16 1 0 -4.132407 -0.870256 -0.836564 17 1 0 -2.679542 -1.949149 -0.976979 18 1 0 -3.423818 -1.659210 0.638358 19 6 0 2.085979 -1.915350 -1.028633 20 1 0 1.930420 -2.088863 -2.097806 21 1 0 3.148360 -1.877668 -0.766088 22 1 0 1.557325 -2.649232 -0.410574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3218756 0.7537842 0.6043605 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 430.9259802642 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000073 -0.000038 -0.000116 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) = -0.205579721505 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9948 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 -0.000048057 0.000003883 -0.000135941 2 1 0.000011075 -0.000010046 0.000069590 3 6 0.000009256 0.000041229 0.000104156 4 1 -0.000043963 0.000008089 -0.000021923 5 6 0.000061848 -0.000125625 0.000067952 6 1 0.000040965 0.000015932 -0.000020141 7 6 -0.000033554 0.000021443 -0.000034148 8 1 -0.000003911 0.000004890 0.000022645 9 6 -0.000023915 -0.000062275 -0.000124507 10 6 -0.000006422 0.000042618 -0.000076501 11 8 -0.000000768 0.000026786 0.000031288 12 8 0.000020286 0.000001623 0.000026818 13 8 0.000045175 0.000036183 0.000088811 14 8 0.000013063 -0.000014320 0.000060058 15 6 -0.000070566 -0.000008249 -0.000079315 16 1 0.000007571 0.000016957 0.000011501 17 1 0.000002164 -0.000005921 0.000018445 18 1 0.000019034 -0.000005276 0.000004758 19 6 0.000004774 0.000011762 -0.000042072 20 1 -0.000009349 0.000007888 0.000030474 21 1 0.000002713 -0.000000922 0.000000249 22 1 0.000002580 -0.000006650 -0.000002194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135941 RMS 0.000044763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081011 RMS 0.000022217 Search for a local minimum. Step number 34 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -4.13D-07 DEPred=-1.18D-07 R= 3.50D+00 Trust test= 3.50D+00 RLast= 3.42D-02 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00019 0.00062 0.00225 0.00648 Eigenvalues --- 0.01234 0.01301 0.01372 0.01785 0.03549 Eigenvalues --- 0.03851 0.03864 0.04306 0.04611 0.05102 Eigenvalues --- 0.07579 0.08036 0.09523 0.10398 0.10450 Eigenvalues --- 0.10998 0.11016 0.13479 0.15552 0.15595 Eigenvalues --- 0.15710 0.15997 0.16031 0.16085 0.16259 Eigenvalues --- 0.16826 0.20334 0.22107 0.23008 0.25047 Eigenvalues --- 0.25527 0.25971 0.27131 0.28103 0.29443 Eigenvalues --- 0.31985 0.36071 0.37085 0.37193 0.37203 Eigenvalues --- 0.37223 0.37233 0.37244 0.37271 0.37293 Eigenvalues --- 0.39208 0.40821 0.42051 0.43272 0.46915 Eigenvalues --- 0.48820 0.57444 0.69695 0.81404 0.85655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-7.02457345D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.44617 -3.93207 0.54827 0.84739 0.09025 Iteration 1 RMS(Cart)= 0.01092609 RMS(Int)= 0.00016838 Iteration 2 RMS(Cart)= 0.00017312 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01079 0.00001 -0.00002 0.00001 -0.00001 2.01079 R2 2.53569 0.00002 0.00001 0.00000 0.00002 2.53571 R3 2.88757 0.00000 0.00011 -0.00004 0.00007 2.88764 R4 2.01219 0.00000 0.00005 -0.00002 0.00003 2.01222 R5 2.88788 0.00008 -0.00018 0.00013 -0.00005 2.88783 R6 2.10260 0.00003 0.00015 -0.00005 0.00010 2.10270 R7 2.98508 -0.00004 -0.00004 -0.00001 -0.00005 2.98503 R8 2.84238 -0.00005 -0.00003 0.00004 0.00000 2.84238 R9 2.10386 -0.00002 0.00002 -0.00004 -0.00002 2.10383 R10 2.84837 -0.00003 0.00004 -0.00008 -0.00004 2.84833 R11 2.28015 -0.00002 -0.00003 0.00003 0.00000 2.28015 R12 2.60237 0.00005 0.00005 0.00002 0.00007 2.60244 R13 2.28051 -0.00001 0.00000 -0.00001 -0.00001 2.28050 R14 2.59712 0.00005 0.00001 0.00003 0.00004 2.59717 R15 2.74745 -0.00006 -0.00001 -0.00003 -0.00004 2.74741 R16 2.74958 -0.00002 0.00004 -0.00004 0.00000 2.74957 R17 2.06911 0.00002 -0.00002 0.00001 0.00000 2.06911 R18 2.06790 0.00002 -0.00009 0.00002 -0.00006 2.06784 R19 2.06922 0.00001 0.00020 0.00005 0.00024 2.06946 R20 2.06788 0.00003 0.00003 0.00001 0.00004 2.06792 R21 2.06923 0.00000 -0.00004 0.00000 -0.00004 2.06919 R22 2.07014 0.00000 0.00000 0.00002 0.00001 2.07015 A1 2.39418 -0.00002 0.00013 -0.00009 0.00004 2.39423 A2 2.23955 0.00002 -0.00006 0.00006 0.00000 2.23955 A3 1.64945 0.00000 -0.00008 0.00003 -0.00005 1.64940 A4 2.40236 -0.00002 -0.00011 -0.00003 -0.00015 2.40221 A5 1.64792 -0.00002 0.00006 -0.00004 0.00003 1.64795 A6 2.23284 0.00004 0.00007 0.00006 0.00013 2.23297 A7 1.98946 0.00001 0.00002 0.00002 0.00005 1.98951 A8 1.49345 -0.00001 0.00004 -0.00002 0.00002 1.49347 A9 2.04306 0.00001 -0.00003 0.00000 -0.00003 2.04303 A10 1.96379 0.00001 0.00015 -0.00005 0.00009 1.96389 A11 1.89074 -0.00002 -0.00014 0.00002 -0.00012 1.89062 A12 2.06169 0.00001 0.00001 0.00003 0.00004 2.06173 A13 1.49237 0.00003 -0.00003 0.00003 0.00000 1.49237 A14 1.99176 -0.00001 -0.00008 0.00002 -0.00006 1.99170 A15 2.04423 0.00001 -0.00003 0.00004 0.00001 2.04424 A16 1.95919 0.00002 0.00002 0.00003 0.00005 1.95924 A17 2.07106 -0.00007 0.00005 -0.00017 -0.00012 2.07094 A18 1.88504 0.00002 0.00005 0.00004 0.00009 1.88513 A19 2.25577 0.00004 0.00021 -0.00008 0.00013 2.25589 A20 1.89538 -0.00001 -0.00026 0.00007 -0.00018 1.89520 A21 2.13036 -0.00004 0.00003 0.00000 0.00003 2.13039 A22 2.21139 0.00003 0.00004 0.00005 0.00009 2.21148 A23 1.93337 0.00001 -0.00004 0.00001 -0.00003 1.93334 A24 2.13730 -0.00003 0.00000 -0.00006 -0.00006 2.13725 A25 2.03365 -0.00001 0.00032 0.00012 0.00043 2.03408 A26 2.03046 -0.00001 -0.00001 -0.00006 -0.00008 2.03038 A27 1.78949 0.00001 0.00044 0.00013 0.00057 1.79006 A28 1.90056 0.00000 -0.00196 -0.00022 -0.00218 1.89838 A29 1.92284 0.00002 0.00154 0.00022 0.00176 1.92461 A30 1.95501 -0.00001 -0.00004 -0.00005 -0.00009 1.95492 A31 1.95649 -0.00001 -0.00014 -0.00005 -0.00019 1.95630 A32 1.93377 -0.00001 0.00015 -0.00002 0.00013 1.93390 A33 1.79063 0.00000 -0.00001 -0.00007 -0.00008 1.79055 A34 1.92565 0.00000 -0.00011 -0.00007 -0.00018 1.92546 A35 1.89198 0.00001 0.00006 0.00018 0.00024 1.89222 A36 1.95805 0.00000 0.00008 -0.00002 0.00006 1.95811 A37 1.95673 0.00000 -0.00007 0.00001 -0.00005 1.95668 A38 1.93477 -0.00001 0.00004 -0.00002 0.00002 1.93478 D1 0.00974 -0.00004 -0.00221 0.00054 -0.00168 0.00806 D2 3.13928 -0.00004 -0.00091 0.00005 -0.00087 3.13842 D3 -3.12847 0.00000 -0.00145 0.00052 -0.00093 -3.12940 D4 0.00107 -0.00001 -0.00015 0.00003 -0.00012 0.00096 D5 -3.13970 0.00004 0.00081 -0.00005 0.00076 -3.13894 D6 1.18179 0.00000 0.00081 -0.00010 0.00071 1.18250 D7 -1.04492 -0.00002 0.00084 -0.00022 0.00063 -1.04430 D8 -0.00104 0.00001 0.00014 -0.00003 0.00011 -0.00093 D9 -1.96274 -0.00002 0.00014 -0.00008 0.00006 -1.96267 D10 2.09374 -0.00005 0.00018 -0.00020 -0.00002 2.09372 D11 1.96597 0.00001 0.00033 -0.00010 0.00023 1.96620 D12 -0.00104 0.00001 0.00014 -0.00003 0.00011 -0.00093 D13 -2.08548 0.00000 0.00012 -0.00005 0.00007 -2.08541 D14 -1.18591 0.00001 0.00144 -0.00051 0.00092 -1.18499 D15 3.13026 0.00000 0.00125 -0.00045 0.00080 3.13106 D16 1.04582 -0.00001 0.00123 -0.00047 0.00076 1.04658 D17 0.00091 -0.00001 -0.00013 0.00003 -0.00010 0.00081 D18 1.99497 0.00000 -0.00022 0.00006 -0.00016 1.99480 D19 -2.06856 -0.00002 -0.00008 0.00000 -0.00009 -2.06864 D20 -1.99155 -0.00001 -0.00019 0.00002 -0.00017 -1.99172 D21 0.00250 -0.00001 -0.00028 0.00005 -0.00023 0.00227 D22 2.22216 -0.00002 -0.00014 -0.00001 -0.00016 2.22200 D23 2.06773 0.00000 -0.00014 0.00002 -0.00012 2.06762 D24 -2.22140 0.00001 -0.00023 0.00005 -0.00018 -2.22158 D25 -0.00174 -0.00001 -0.00009 -0.00001 -0.00010 -0.00184 D26 2.49722 0.00000 -0.00144 0.00079 -0.00065 2.49657 D27 -0.70667 0.00000 -0.00185 0.00075 -0.00109 -0.70777 D28 -1.50737 0.00000 -0.00156 0.00084 -0.00072 -1.50810 D29 1.57192 0.00000 -0.00197 0.00080 -0.00117 1.57075 D30 0.75085 0.00000 -0.00148 0.00080 -0.00068 0.75018 D31 -2.45304 0.00000 -0.00189 0.00076 -0.00112 -2.45416 D32 2.50610 0.00001 0.00064 0.00016 0.00080 2.50690 D33 -0.58512 -0.00001 0.00071 -0.00004 0.00067 -0.58445 D34 -2.02560 0.00002 0.00061 0.00012 0.00074 -2.02486 D35 1.16637 -0.00001 0.00069 -0.00008 0.00060 1.16698 D36 0.22866 0.00000 0.00073 0.00006 0.00080 0.22945 D37 -2.86256 -0.00002 0.00081 -0.00015 0.00066 -2.86190 D38 -3.11999 0.00000 -0.00118 -0.00005 -0.00123 -3.12122 D39 -0.03532 0.00001 -0.00155 -0.00009 -0.00163 -0.03695 D40 -3.07909 0.00001 -0.00003 0.00014 0.00011 -3.07898 D41 0.11037 -0.00001 0.00004 -0.00006 -0.00002 0.11034 D42 2.97917 0.00000 -0.02779 -0.00336 -0.03115 2.94802 D43 -1.23039 -0.00001 -0.02847 -0.00345 -0.03191 -1.26230 D44 0.89375 -0.00001 -0.02857 -0.00348 -0.03205 0.86169 D45 -2.93357 0.00000 -0.00148 -0.00196 -0.00344 -2.93701 D46 -0.84439 0.00000 -0.00145 -0.00206 -0.00351 -0.84790 D47 1.27721 -0.00001 -0.00143 -0.00201 -0.00345 1.27377 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.059817 0.001800 NO RMS Displacement 0.010933 0.001200 NO Predicted change in Energy=-1.461977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753461 1.442619 -0.990624 2 1 0 -2.732986 1.083116 -0.782016 3 6 0 -1.056716 2.572178 -0.792695 4 1 0 -1.216045 3.527595 -0.350383 5 6 0 0.215742 2.042921 -1.453040 6 1 0 0.476972 2.554017 -2.406269 7 6 0 -0.604225 0.712812 -1.684632 8 1 0 -0.781031 0.509115 -2.764764 9 6 0 1.452027 1.974233 -0.599067 10 6 0 -0.112409 -0.560185 -1.044738 11 8 0 2.327712 1.144194 -0.588814 12 8 0 0.273149 -1.551707 -1.614447 13 8 0 1.508047 3.105713 0.183983 14 8 0 -0.212770 -0.488031 0.324053 15 6 0 2.658057 3.230026 1.064751 16 1 0 2.582929 4.266484 1.409679 17 1 0 2.550965 2.515550 1.886604 18 1 0 3.583505 3.047196 0.508523 19 6 0 0.305688 -1.624603 1.070018 20 1 0 -0.073789 -1.440376 2.079740 21 1 0 -0.075196 -2.561123 0.649529 22 1 0 1.400010 -1.595321 1.029104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064062 0.000000 3 C 1.341840 2.242165 0.000000 4 H 2.246297 2.909106 1.064822 0.000000 5 C 2.109965 3.172774 1.528175 2.338830 0.000000 6 H 2.866023 3.886589 2.226242 2.835636 1.112702 7 C 1.528074 2.341680 2.111290 3.174516 1.579611 8 H 2.228144 2.840932 2.867280 3.889692 2.250942 9 C 3.272779 4.282744 2.586276 3.097320 1.504124 10 C 2.589827 3.104333 3.281302 4.290698 2.655288 11 O 4.111750 5.064753 3.679003 4.277344 2.452552 12 O 3.669100 4.083146 4.410244 5.441955 3.598708 13 O 3.844869 4.796916 2.795812 2.807883 2.340816 14 O 2.798127 3.169129 3.365153 4.193648 3.122083 15 C 5.184678 6.089591 4.205045 4.135193 3.703160 16 H 5.704379 6.572390 4.579097 4.251585 4.329314 17 H 5.287505 6.090446 4.494131 4.496522 4.102422 18 H 5.771075 6.739522 4.842567 4.899406 4.024689 19 C 4.230153 4.471612 4.789449 5.556830 4.452488 20 H 4.534325 4.650698 5.031662 5.647211 4.969681 21 H 4.640757 4.732192 5.421639 6.274859 5.069779 22 H 4.822112 5.247460 5.169382 5.915319 4.560738 6 7 8 9 10 6 H 0.000000 7 C 2.253837 0.000000 8 H 2.427491 1.113301 0.000000 9 C 2.133744 2.645337 3.438512 0.000000 10 C 3.449549 1.507272 2.132827 3.011537 0.000000 11 O 2.952284 3.159614 3.847384 1.206604 3.011140 12 O 4.186346 2.429560 2.584862 3.853959 1.206789 13 O 2.841987 3.698565 4.547231 1.377154 4.192187 14 O 4.145414 2.372779 3.295150 3.112305 1.374361 15 C 4.154768 4.953580 5.822016 2.408280 5.146953 16 H 4.682847 5.688699 6.546757 3.250910 6.048615 17 H 4.767776 5.094979 6.063267 2.771145 5.014625 18 H 4.288331 5.272225 6.017095 2.630817 5.393106 19 C 5.438270 3.725527 4.520981 4.129353 2.404160 20 H 6.031815 4.368991 5.269718 4.600399 3.246319 21 H 5.983932 4.055469 4.645639 4.945791 2.622151 22 H 5.465418 4.087640 4.855824 3.923692 2.767623 11 12 13 14 15 11 O 0.000000 12 O 3.541332 0.000000 13 O 2.261996 5.143042 0.000000 14 O 3.154605 2.263914 3.986956 0.000000 15 C 2.682182 5.977529 1.453867 4.755442 0.000000 16 H 3.715886 6.952105 2.001273 5.621381 1.094927 17 H 2.838689 5.829955 2.082040 4.370502 1.094252 18 H 2.530332 6.051063 2.101494 5.190718 1.095112 19 C 3.808746 2.685652 4.960506 1.455012 5.394543 20 H 4.423618 3.712112 5.173299 2.002177 5.505074 21 H 4.586593 2.503168 5.902238 2.102991 6.417202 22 H 3.314096 2.874035 4.777617 2.079482 4.986775 16 17 18 19 20 16 H 0.000000 17 H 1.815007 0.000000 18 H 1.816562 1.802191 0.000000 19 C 6.325038 4.780057 5.734550 0.000000 20 H 6.330512 4.751419 5.998568 1.094295 0.000000 21 H 7.366116 5.848049 6.697702 1.094967 1.817025 22 H 5.992069 4.354224 5.156706 1.095478 1.816571 21 22 21 H 0.000000 22 H 1.803631 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 0.734746 2.086766 -0.796352 2 1 0 1.465888 2.493052 -1.454069 3 6 0 -0.604168 2.035547 -0.724097 4 1 0 -1.436457 2.374075 -1.295534 5 6 0 -0.621340 1.233789 0.576753 6 1 0 -1.021955 1.795972 1.449428 7 6 0 0.954814 1.292986 0.490696 8 1 0 1.400425 1.886431 1.320571 9 6 0 -1.283328 -0.116316 0.539648 10 6 0 1.721621 0.000226 0.378226 11 8 0 -0.970799 -1.135658 1.104593 12 8 0 2.502212 -0.447756 1.182172 13 8 0 -2.427412 -0.023461 -0.221273 14 8 0 1.469132 -0.613113 -0.825490 15 6 0 -3.221605 -1.234330 -0.350824 16 1 0 -4.146571 -0.864947 -0.805643 17 1 0 -2.693223 -1.933529 -1.006050 18 1 0 -3.396514 -1.680532 0.633848 19 6 0 2.086744 -1.914772 -1.028704 20 1 0 1.928553 -2.089655 -2.097288 21 1 0 3.149733 -1.876025 -0.768883 22 1 0 1.560157 -2.648317 -0.408469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3219944 0.7536939 0.6043263 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 430.9225910894 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000209 -0.000110 -0.000089 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) = -0.205580368523 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9948 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 -0.000010054 -0.000012192 -0.000108901 2 1 0.000003748 -0.000001476 0.000049388 3 6 -0.000033597 0.000058247 0.000075589 4 1 -0.000024826 -0.000004159 -0.000005143 5 6 0.000087457 -0.000103517 0.000033513 6 1 0.000026890 0.000003031 -0.000005558 7 6 -0.000051677 0.000025320 -0.000016465 8 1 -0.000000292 0.000002789 0.000019665 9 6 -0.000027560 -0.000029219 -0.000082594 10 6 0.000002063 0.000030213 -0.000062087 11 8 -0.000004363 0.000016784 0.000019344 12 8 0.000016263 0.000000908 0.000019651 13 8 0.000044290 0.000015009 0.000057147 14 8 0.000012371 -0.000011614 0.000053699 15 6 -0.000065109 -0.000002154 -0.000063889 16 1 0.000007383 0.000011876 0.000011088 17 1 0.000003060 -0.000007782 0.000016691 18 1 0.000014632 -0.000002340 0.000001414 19 6 0.000002428 0.000015261 -0.000032155 20 1 -0.000008351 0.000004723 0.000021750 21 1 0.000002979 -0.000003640 0.000000473 22 1 0.000002264 -0.000006066 -0.000002621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108901 RMS 0.000035669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000083577 RMS 0.000018405 Search for a local minimum. Step number 35 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -6.47D-07 DEPred=-1.46D-07 R= 4.43D+00 Trust test= 4.43D+00 RLast= 5.55D-02 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00015 0.00019 0.00058 0.00223 0.00609 Eigenvalues --- 0.01185 0.01303 0.01343 0.01784 0.03543 Eigenvalues --- 0.03824 0.03863 0.04254 0.04623 0.05042 Eigenvalues --- 0.07502 0.08028 0.08850 0.10396 0.10441 Eigenvalues --- 0.10993 0.11011 0.13436 0.15572 0.15609 Eigenvalues --- 0.15689 0.15992 0.16032 0.16085 0.16256 Eigenvalues --- 0.16528 0.20017 0.21527 0.23000 0.25044 Eigenvalues --- 0.25509 0.25637 0.26631 0.28015 0.29478 Eigenvalues --- 0.31878 0.36136 0.37078 0.37184 0.37202 Eigenvalues --- 0.37220 0.37234 0.37245 0.37273 0.37297 Eigenvalues --- 0.38613 0.40786 0.41742 0.42772 0.46942 Eigenvalues --- 0.48338 0.55353 0.60361 0.81323 0.85162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-5.42682109D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.36958 -3.40255 1.65567 1.50147 -1.12417 Iteration 1 RMS(Cart)= 0.00236148 RMS(Int)= 0.00000569 Iteration 2 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01079 0.00001 0.00002 0.00001 0.00002 2.01081 R2 2.53571 0.00002 0.00005 -0.00001 0.00005 2.53576 R3 2.88764 -0.00001 -0.00004 -0.00004 -0.00008 2.88756 R4 2.01222 0.00000 -0.00001 -0.00001 -0.00003 2.01220 R5 2.88783 0.00008 0.00020 0.00004 0.00024 2.88807 R6 2.10270 0.00001 0.00013 -0.00005 0.00008 2.10278 R7 2.98503 -0.00003 -0.00010 0.00001 -0.00009 2.98494 R8 2.84238 -0.00005 -0.00011 -0.00007 -0.00018 2.84221 R9 2.10383 -0.00002 -0.00011 0.00002 -0.00009 2.10374 R10 2.84833 -0.00002 -0.00007 0.00004 -0.00003 2.84831 R11 2.28015 -0.00001 -0.00002 -0.00001 -0.00002 2.28013 R12 2.60244 0.00002 0.00020 -0.00006 0.00014 2.60258 R13 2.28050 0.00000 -0.00002 0.00001 -0.00001 2.28049 R14 2.59717 0.00004 0.00013 0.00005 0.00018 2.59734 R15 2.74741 -0.00005 -0.00022 0.00000 -0.00023 2.74719 R16 2.74957 -0.00001 -0.00009 0.00002 -0.00007 2.74951 R17 2.06911 0.00001 0.00006 0.00000 0.00006 2.06917 R18 2.06784 0.00002 0.00007 0.00001 0.00008 2.06791 R19 2.06946 0.00001 0.00009 0.00001 0.00010 2.06956 R20 2.06792 0.00002 0.00009 0.00001 0.00010 2.06801 R21 2.06919 0.00000 -0.00003 0.00000 -0.00003 2.06916 R22 2.07015 0.00000 0.00003 0.00000 0.00003 2.07018 A1 2.39423 -0.00002 -0.00019 -0.00004 -0.00023 2.39400 A2 2.23955 0.00002 0.00018 0.00001 0.00019 2.23974 A3 1.64940 0.00001 0.00001 0.00002 0.00003 1.64943 A4 2.40221 -0.00001 -0.00025 0.00004 -0.00021 2.40200 A5 1.64795 -0.00002 -0.00007 -0.00002 -0.00008 1.64786 A6 2.23297 0.00003 0.00032 -0.00002 0.00030 2.23327 A7 1.98951 0.00000 0.00005 0.00008 0.00012 1.98963 A8 1.49347 -0.00001 -0.00002 -0.00001 -0.00003 1.49344 A9 2.04303 0.00001 0.00000 -0.00007 -0.00007 2.04295 A10 1.96389 0.00001 0.00002 0.00005 0.00007 1.96396 A11 1.89062 -0.00002 -0.00026 0.00002 -0.00025 1.89037 A12 2.06173 0.00001 0.00030 -0.00006 0.00023 2.06196 A13 1.49237 0.00003 0.00008 0.00001 0.00008 1.49245 A14 1.99170 -0.00001 0.00000 -0.00006 -0.00006 1.99164 A15 2.04424 0.00001 0.00017 0.00010 0.00027 2.04451 A16 1.95924 0.00001 0.00023 -0.00006 0.00016 1.95940 A17 2.07094 -0.00006 -0.00066 0.00002 -0.00064 2.07029 A18 1.88513 0.00002 0.00015 0.00000 0.00015 1.88528 A19 2.25589 0.00002 0.00029 -0.00007 0.00022 2.25612 A20 1.89520 0.00000 -0.00011 0.00002 -0.00009 1.89511 A21 2.13039 -0.00002 -0.00018 0.00005 -0.00013 2.13026 A22 2.21148 0.00002 0.00019 0.00000 0.00018 2.21167 A23 1.93334 0.00001 0.00002 0.00001 0.00003 1.93336 A24 2.13725 -0.00003 -0.00018 0.00000 -0.00019 2.13706 A25 2.03408 0.00000 0.00011 0.00003 0.00015 2.03423 A26 2.03038 -0.00001 -0.00015 0.00002 -0.00014 2.03025 A27 1.79006 0.00001 0.00026 0.00005 0.00031 1.79037 A28 1.89838 0.00001 -0.00028 -0.00004 -0.00032 1.89806 A29 1.92461 0.00001 0.00039 0.00000 0.00039 1.92500 A30 1.95492 -0.00001 -0.00014 0.00000 -0.00014 1.95479 A31 1.95630 -0.00001 -0.00011 -0.00002 -0.00013 1.95617 A32 1.93390 -0.00001 -0.00009 0.00001 -0.00008 1.93382 A33 1.79055 0.00000 -0.00010 0.00001 -0.00010 1.79045 A34 1.92546 0.00000 -0.00020 0.00002 -0.00018 1.92529 A35 1.89222 0.00000 0.00035 0.00002 0.00036 1.89259 A36 1.95811 0.00000 0.00003 -0.00001 0.00002 1.95813 A37 1.95668 0.00000 -0.00002 0.00001 -0.00002 1.95666 A38 1.93478 -0.00001 -0.00004 -0.00003 -0.00008 1.93470 D1 0.00806 -0.00002 -0.00176 -0.00006 -0.00183 0.00624 D2 3.13842 -0.00003 -0.00132 -0.00012 -0.00144 3.13698 D3 -3.12940 0.00000 -0.00048 0.00001 -0.00047 -3.12987 D4 0.00096 -0.00001 -0.00003 -0.00005 -0.00008 0.00087 D5 -3.13894 0.00003 0.00115 0.00011 0.00126 -3.13768 D6 1.18250 0.00000 0.00086 0.00018 0.00105 1.18355 D7 -1.04430 -0.00002 0.00047 0.00015 0.00062 -1.04367 D8 -0.00093 0.00001 0.00003 0.00005 0.00008 -0.00085 D9 -1.96267 -0.00002 -0.00025 0.00012 -0.00013 -1.96280 D10 2.09372 -0.00004 -0.00065 0.00009 -0.00055 2.09316 D11 1.96620 0.00001 0.00005 0.00011 0.00016 1.96636 D12 -0.00093 0.00001 0.00003 0.00005 0.00008 -0.00084 D13 -2.08541 0.00000 -0.00030 0.00014 -0.00016 -2.08557 D14 -1.18499 0.00000 0.00042 0.00006 0.00049 -1.18451 D15 3.13106 0.00000 0.00041 0.00000 0.00041 3.13147 D16 1.04658 -0.00001 0.00008 0.00009 0.00017 1.04675 D17 0.00081 0.00000 -0.00003 -0.00004 -0.00007 0.00074 D18 1.99480 0.00000 0.00003 -0.00011 -0.00008 1.99472 D19 -2.06864 -0.00002 -0.00014 -0.00016 -0.00030 -2.06894 D20 -1.99172 -0.00001 -0.00007 -0.00013 -0.00020 -1.99192 D21 0.00227 0.00000 -0.00001 -0.00020 -0.00021 0.00206 D22 2.22200 -0.00002 -0.00018 -0.00025 -0.00042 2.22158 D23 2.06762 0.00000 0.00002 -0.00015 -0.00013 2.06749 D24 -2.22158 0.00001 0.00008 -0.00022 -0.00014 -2.22171 D25 -0.00184 -0.00001 -0.00009 -0.00027 -0.00035 -0.00219 D26 2.49657 0.00000 -0.00034 0.00028 -0.00005 2.49652 D27 -0.70777 0.00000 -0.00032 0.00029 -0.00003 -0.70780 D28 -1.50810 0.00000 -0.00052 0.00034 -0.00018 -1.50828 D29 1.57075 0.00000 -0.00050 0.00035 -0.00016 1.57060 D30 0.75018 0.00000 -0.00049 0.00038 -0.00011 0.75007 D31 -2.45416 0.00000 -0.00047 0.00039 -0.00009 -2.45424 D32 2.50690 0.00001 0.00109 0.00009 0.00117 2.50808 D33 -0.58445 -0.00001 0.00060 0.00004 0.00063 -0.58382 D34 -2.02486 0.00001 0.00089 0.00017 0.00106 -2.02380 D35 1.16698 0.00000 0.00040 0.00012 0.00052 1.16749 D36 0.22945 0.00000 0.00079 0.00009 0.00087 0.23033 D37 -2.86190 -0.00002 0.00030 0.00004 0.00033 -2.86156 D38 -3.12122 0.00000 -0.00002 0.00007 0.00006 -3.12116 D39 -0.03695 0.00001 0.00002 0.00007 0.00009 -0.03686 D40 -3.07898 0.00001 0.00032 0.00004 0.00036 -3.07862 D41 0.11034 -0.00001 -0.00016 -0.00001 -0.00017 0.11018 D42 2.94802 0.00000 -0.00509 -0.00034 -0.00543 2.94259 D43 -1.26230 0.00000 -0.00524 -0.00033 -0.00557 -1.26787 D44 0.86169 0.00000 -0.00528 -0.00035 -0.00563 0.85606 D45 -2.93701 0.00000 -0.00451 -0.00001 -0.00452 -2.94153 D46 -0.84790 0.00000 -0.00463 -0.00001 -0.00464 -0.85254 D47 1.27377 0.00000 -0.00459 -0.00003 -0.00462 1.26915 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.010730 0.001800 NO RMS Displacement 0.002362 0.001200 NO Predicted change in Energy=-1.276114D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753741 1.442689 -0.990878 2 1 0 -2.733086 1.083109 -0.781493 3 6 0 -1.056878 2.572142 -0.792596 4 1 0 -1.216464 3.527518 -0.350320 5 6 0 0.215680 2.042699 -1.452895 6 1 0 0.477361 2.553955 -2.405962 7 6 0 -0.604573 0.712898 -1.684922 8 1 0 -0.781404 0.509397 -2.765037 9 6 0 1.451740 1.973856 -0.598773 10 6 0 -0.112239 -0.559957 -1.045177 11 8 0 2.327424 1.143836 -0.588167 12 8 0 0.274489 -1.551067 -1.614795 13 8 0 1.507674 3.105428 0.184276 14 8 0 -0.212939 -0.488156 0.323703 15 6 0 2.657379 3.229919 1.065221 16 1 0 2.585630 4.268112 1.405720 17 1 0 2.547043 2.519389 1.890114 18 1 0 3.582873 3.041518 0.510829 19 6 0 0.306411 -1.624479 1.069357 20 1 0 -0.069434 -1.438305 2.080135 21 1 0 -0.077427 -2.560875 0.651325 22 1 0 1.400658 -1.597204 1.024829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064076 0.000000 3 C 1.341864 2.242101 0.000000 4 H 2.246218 2.908812 1.064809 0.000000 5 C 2.109998 3.172824 1.528303 2.339101 0.000000 6 H 2.866215 3.887063 2.226471 2.835936 1.112742 7 C 1.528031 2.341753 2.111306 3.174533 1.579564 8 H 2.228029 2.841242 2.867286 3.889626 2.250980 9 C 3.272765 4.282474 2.586248 3.097565 1.504030 10 C 2.589994 3.104518 3.281187 4.290640 2.654729 11 O 4.111860 5.064565 3.679042 4.277576 2.452585 12 O 3.669545 4.083966 4.410148 5.441862 3.597891 13 O 3.844804 4.796512 2.795639 2.808003 2.340720 14 O 2.798277 3.168828 3.365082 4.193687 3.121737 15 C 5.184565 6.089028 4.204742 4.135092 3.703011 16 H 5.705860 6.573955 4.580040 4.253008 4.329065 17 H 5.287356 6.089346 4.493101 4.494425 4.103436 18 H 5.769820 6.737715 4.842161 4.900144 4.023908 19 C 4.230403 4.471602 4.789265 5.556772 4.451762 20 H 4.535210 4.652040 5.031035 5.646431 4.967995 21 H 4.640622 4.731184 5.421447 6.274490 5.070162 22 H 4.822267 5.247353 5.169716 5.916345 4.559845 6 7 8 9 10 6 H 0.000000 7 C 2.253878 0.000000 8 H 2.427682 1.113253 0.000000 9 C 2.133509 2.645402 3.438644 0.000000 10 C 3.449030 1.507258 2.132890 3.010899 0.000000 11 O 2.952210 3.159934 3.847868 1.206594 3.010602 12 O 4.185487 2.429651 2.585242 3.852700 1.206782 13 O 2.841654 3.698606 4.547275 1.377226 4.191745 14 O 4.145120 2.372864 3.295236 3.111851 1.374455 15 C 4.154337 4.953686 5.822143 2.408347 5.146622 16 H 4.681031 5.689377 6.546761 3.250740 6.049433 17 H 4.768757 5.096760 6.065398 2.773419 5.016979 18 H 4.288308 5.270530 6.015800 2.629230 5.389399 19 C 5.437497 3.725491 4.520990 4.128251 2.404107 20 H 6.030106 4.369176 5.270307 4.597103 3.246675 21 H 5.984670 4.056294 4.646901 4.946198 2.623548 22 H 5.463966 4.086597 4.854097 3.923157 2.765802 11 12 13 14 15 11 O 0.000000 12 O 3.539916 0.000000 13 O 2.261969 5.142018 0.000000 14 O 3.154100 2.263878 3.986703 0.000000 15 C 2.682219 5.976493 1.453748 4.755277 0.000000 16 H 3.715287 6.951815 2.001436 5.623596 1.094958 17 H 2.842930 5.832451 2.081733 4.372238 1.094293 18 H 2.526883 6.046115 2.101707 5.186694 1.095164 19 C 3.807289 2.685346 4.959680 1.454976 5.393723 20 H 4.419526 3.712615 5.169822 2.002106 5.500716 21 H 4.587432 2.505765 5.902344 2.102822 6.417458 22 H 3.312695 2.870192 4.778361 2.079726 4.988196 16 17 18 19 20 16 H 0.000000 17 H 1.814983 0.000000 18 H 1.816551 1.802218 0.000000 19 C 6.326975 4.781811 5.728759 0.000000 20 H 6.329881 4.748199 5.989230 1.094345 0.000000 21 H 7.368585 5.850770 6.693604 1.094951 1.817064 22 H 5.995930 4.359960 5.152086 1.095493 1.816615 21 22 21 H 0.000000 22 H 1.803581 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 0.734660 2.087252 -0.796129 2 1 0 1.465463 2.493069 -1.454533 3 6 0 -0.604256 2.035749 -0.723688 4 1 0 -1.436548 2.374599 -1.294906 5 6 0 -0.620949 1.233554 0.577047 6 1 0 -1.021651 1.795256 1.450045 7 6 0 0.955121 1.293287 0.490687 8 1 0 1.400848 1.886658 1.320488 9 6 0 -1.282784 -0.116514 0.539657 10 6 0 1.721508 0.000304 0.378114 11 8 0 -0.970195 -1.136153 1.104008 12 8 0 2.501414 -0.448534 1.182237 13 8 0 -2.427140 -0.023364 -0.220950 14 8 0 1.469074 -0.612768 -0.825857 15 6 0 -3.221459 -1.233973 -0.350825 16 1 0 -4.148862 -0.863686 -0.799985 17 1 0 -2.695751 -1.930483 -1.011114 18 1 0 -3.391580 -1.684033 0.632988 19 6 0 2.086001 -1.914754 -1.028806 20 1 0 1.923913 -2.091594 -2.096536 21 1 0 3.149909 -1.875249 -0.772960 22 1 0 1.561981 -2.647416 -0.405336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3218817 0.7539214 0.6044281 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 430.9353880212 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000106 -0.000066 0.000023 Ang= -0.01 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) = -0.205580592782 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9948 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 0.000016910 -0.000010347 -0.000017986 2 1 -0.000001657 0.000001098 0.000004976 3 6 -0.000020359 0.000009114 0.000009969 4 1 0.000002785 -0.000001042 -0.000001062 5 6 0.000011949 -0.000009047 -0.000005222 6 1 0.000000617 0.000000048 0.000000296 7 6 -0.000022872 0.000005407 0.000009012 8 1 0.000001425 -0.000003043 0.000001156 9 6 0.000006671 -0.000003905 0.000003821 10 6 0.000006990 -0.000002015 -0.000003211 11 8 0.000003187 0.000001772 0.000000990 12 8 -0.000002464 0.000008249 0.000003900 13 8 0.000002079 0.000011590 0.000005397 14 8 -0.000000272 0.000001255 -0.000000502 15 6 -0.000003293 -0.000009184 -0.000006929 16 1 -0.000004541 -0.000002270 -0.000004079 17 1 0.000002049 0.000000881 0.000001882 18 1 0.000001140 -0.000000415 0.000002048 19 6 0.000000135 0.000000827 -0.000003648 20 1 -0.000000738 0.000001048 0.000000581 21 1 0.000001029 0.000000627 -0.000000433 22 1 -0.000000770 -0.000000648 -0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022872 RMS 0.000006607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013294 RMS 0.000003768 Search for a local minimum. Step number 36 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -2.24D-07 DEPred=-1.28D-07 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.31D-02 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00015 0.00022 0.00071 0.00221 0.00611 Eigenvalues --- 0.01206 0.01300 0.01332 0.01727 0.03504 Eigenvalues --- 0.03807 0.03857 0.04219 0.04593 0.05012 Eigenvalues --- 0.06093 0.07815 0.08065 0.10402 0.10430 Eigenvalues --- 0.10984 0.10999 0.12817 0.14317 0.15589 Eigenvalues --- 0.15634 0.15964 0.16018 0.16021 0.16140 Eigenvalues --- 0.16274 0.19713 0.21209 0.22768 0.24741 Eigenvalues --- 0.25053 0.25490 0.26400 0.27936 0.29396 Eigenvalues --- 0.31762 0.34586 0.36317 0.37087 0.37194 Eigenvalues --- 0.37202 0.37223 0.37237 0.37246 0.37280 Eigenvalues --- 0.37333 0.40251 0.40832 0.42146 0.43763 Eigenvalues --- 0.47106 0.49933 0.58879 0.81392 0.85011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-2.93576213D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92449 0.41107 -0.82494 0.80873 -0.31934 Iteration 1 RMS(Cart)= 0.00140083 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01081 0.00000 0.00000 0.00001 0.00001 2.01082 R2 2.53576 0.00000 0.00000 0.00000 0.00001 2.53576 R3 2.88756 -0.00001 0.00001 -0.00004 -0.00003 2.88753 R4 2.01220 0.00000 0.00000 -0.00001 -0.00001 2.01219 R5 2.88807 0.00001 0.00001 0.00002 0.00003 2.88810 R6 2.10278 0.00000 0.00001 0.00000 0.00001 2.10279 R7 2.98494 0.00000 -0.00001 0.00001 0.00000 2.98494 R8 2.84221 0.00001 0.00001 0.00001 0.00002 2.84222 R9 2.10374 0.00000 -0.00001 0.00001 0.00000 2.10374 R10 2.84831 -0.00001 -0.00003 0.00001 -0.00001 2.84829 R11 2.28013 0.00000 0.00001 0.00000 0.00000 2.28013 R12 2.60258 0.00000 0.00002 -0.00002 0.00000 2.60258 R13 2.28049 -0.00001 0.00000 -0.00001 -0.00001 2.28048 R14 2.59734 0.00000 0.00001 -0.00001 0.00000 2.59735 R15 2.74719 -0.00001 -0.00001 -0.00002 -0.00003 2.74715 R16 2.74951 0.00000 -0.00001 0.00000 -0.00001 2.74950 R17 2.06917 0.00000 0.00000 -0.00001 -0.00001 2.06916 R18 2.06791 0.00000 0.00000 0.00000 0.00000 2.06791 R19 2.06956 0.00000 0.00003 0.00000 0.00003 2.06959 R20 2.06801 0.00000 0.00001 0.00000 0.00001 2.06802 R21 2.06916 0.00000 0.00000 0.00000 -0.00001 2.06915 R22 2.07018 0.00000 0.00000 0.00000 0.00000 2.07018 A1 2.39400 -0.00001 -0.00001 -0.00003 -0.00004 2.39397 A2 2.23974 0.00000 0.00001 0.00001 0.00003 2.23976 A3 1.64943 0.00000 -0.00001 0.00002 0.00001 1.64944 A4 2.40200 0.00001 -0.00003 0.00004 0.00000 2.40201 A5 1.64786 -0.00001 0.00000 -0.00001 -0.00001 1.64785 A6 2.23327 0.00000 0.00003 -0.00003 0.00001 2.23328 A7 1.98963 0.00000 0.00001 -0.00001 0.00000 1.98963 A8 1.49344 0.00000 0.00000 -0.00001 -0.00001 1.49343 A9 2.04295 0.00000 0.00000 0.00001 0.00001 2.04297 A10 1.96396 0.00000 0.00000 0.00000 0.00001 1.96397 A11 1.89037 0.00000 -0.00002 0.00000 -0.00003 1.89034 A12 2.06196 0.00000 0.00001 0.00001 0.00003 2.06199 A13 1.49245 0.00000 0.00001 0.00001 0.00001 1.49246 A14 1.99164 0.00000 -0.00001 0.00002 0.00002 1.99166 A15 2.04451 0.00000 -0.00001 0.00005 0.00004 2.04455 A16 1.95940 0.00000 0.00002 0.00002 0.00004 1.95945 A17 2.07029 -0.00001 -0.00005 -0.00005 -0.00010 2.07019 A18 1.88528 0.00000 0.00003 -0.00004 -0.00001 1.88527 A19 2.25612 0.00000 0.00001 0.00000 0.00001 2.25613 A20 1.89511 0.00000 -0.00001 -0.00001 -0.00001 1.89509 A21 2.13026 0.00000 -0.00001 0.00000 0.00000 2.13025 A22 2.21167 0.00000 0.00002 -0.00002 0.00001 2.21167 A23 1.93336 0.00000 0.00000 0.00001 0.00000 1.93336 A24 2.13706 0.00000 -0.00002 0.00001 -0.00001 2.13705 A25 2.03423 -0.00001 0.00006 -0.00004 0.00002 2.03425 A26 2.03025 -0.00001 -0.00001 -0.00002 -0.00003 2.03022 A27 1.79037 -0.00001 0.00008 -0.00006 0.00002 1.79039 A28 1.89806 0.00001 -0.00026 0.00001 -0.00025 1.89781 A29 1.92500 0.00000 0.00022 0.00003 0.00026 1.92525 A30 1.95479 0.00000 -0.00002 0.00000 -0.00002 1.95477 A31 1.95617 0.00000 -0.00003 0.00000 -0.00002 1.95615 A32 1.93382 0.00000 0.00001 0.00001 0.00001 1.93383 A33 1.79045 0.00000 -0.00001 0.00000 -0.00001 1.79044 A34 1.92529 0.00000 -0.00001 -0.00001 -0.00002 1.92527 A35 1.89259 0.00000 0.00002 0.00000 0.00003 1.89261 A36 1.95813 0.00000 0.00000 0.00001 0.00001 1.95814 A37 1.95666 0.00000 0.00000 0.00001 0.00000 1.95666 A38 1.93470 0.00000 0.00000 -0.00001 -0.00001 1.93469 D1 0.00624 0.00000 -0.00021 0.00013 -0.00008 0.00615 D2 3.13698 0.00000 -0.00015 0.00006 -0.00009 3.13689 D3 -3.12987 0.00000 -0.00008 0.00008 0.00000 -3.12987 D4 0.00087 0.00000 -0.00001 0.00001 0.00000 0.00087 D5 -3.13768 0.00000 0.00013 -0.00005 0.00008 -3.13761 D6 1.18355 0.00000 0.00010 -0.00008 0.00002 1.18357 D7 -1.04367 0.00000 0.00008 -0.00010 -0.00002 -1.04370 D8 -0.00085 0.00000 0.00001 -0.00001 0.00000 -0.00084 D9 -1.96280 0.00000 -0.00001 -0.00004 -0.00005 -1.96285 D10 2.09316 -0.00001 -0.00004 -0.00006 -0.00009 2.09307 D11 1.96636 0.00000 0.00002 -0.00001 0.00001 1.96637 D12 -0.00084 0.00000 0.00001 -0.00001 0.00000 -0.00084 D13 -2.08557 0.00000 0.00000 -0.00002 -0.00002 -2.08559 D14 -1.18451 0.00000 0.00008 -0.00007 0.00000 -1.18450 D15 3.13147 0.00000 0.00007 -0.00007 0.00000 3.13147 D16 1.04675 0.00000 0.00006 -0.00008 -0.00002 1.04672 D17 0.00074 0.00000 -0.00001 0.00001 0.00000 0.00074 D18 1.99472 0.00000 -0.00001 0.00004 0.00002 1.99475 D19 -2.06894 0.00000 0.00000 -0.00004 -0.00004 -2.06898 D20 -1.99192 0.00000 -0.00002 0.00003 0.00000 -1.99192 D21 0.00206 0.00000 -0.00003 0.00006 0.00003 0.00209 D22 2.22158 0.00000 -0.00001 -0.00002 -0.00003 2.22154 D23 2.06749 0.00000 -0.00001 0.00002 0.00001 2.06750 D24 -2.22171 0.00000 -0.00001 0.00005 0.00004 -2.22168 D25 -0.00219 0.00000 0.00001 -0.00003 -0.00003 -0.00222 D26 2.49652 0.00000 0.00015 0.00012 0.00026 2.49678 D27 -0.70780 0.00000 0.00009 0.00008 0.00017 -0.70763 D28 -1.50828 0.00000 0.00014 0.00010 0.00025 -1.50803 D29 1.57060 0.00000 0.00008 0.00007 0.00015 1.57075 D30 0.75007 0.00000 0.00014 0.00012 0.00025 0.75032 D31 -2.45424 0.00000 0.00008 0.00008 0.00016 -2.45408 D32 2.50808 0.00000 0.00003 -0.00003 0.00000 2.50807 D33 -0.58382 0.00000 -0.00003 -0.00001 -0.00004 -0.58385 D34 -2.02380 0.00000 0.00001 -0.00003 -0.00002 -2.02382 D35 1.16749 0.00000 -0.00006 0.00000 -0.00006 1.16744 D36 0.23033 0.00000 0.00002 -0.00008 -0.00005 0.23028 D37 -2.86156 0.00000 -0.00004 -0.00005 -0.00009 -2.86165 D38 -3.12116 0.00000 -0.00014 -0.00013 -0.00027 -3.12143 D39 -0.03686 0.00000 -0.00019 -0.00016 -0.00035 -0.03721 D40 -3.07862 0.00000 0.00006 -0.00003 0.00003 -3.07859 D41 0.11018 0.00000 0.00000 0.00000 0.00000 0.11017 D42 2.94259 0.00000 -0.00377 -0.00033 -0.00410 2.93850 D43 -1.26787 0.00000 -0.00387 -0.00035 -0.00422 -1.27209 D44 0.85606 0.00000 -0.00389 -0.00031 -0.00420 0.85186 D45 -2.94153 0.00000 -0.00026 -0.00010 -0.00036 -2.94189 D46 -0.85254 0.00000 -0.00026 -0.00010 -0.00036 -0.85291 D47 1.26915 0.00000 -0.00026 -0.00011 -0.00037 1.26878 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.008170 0.001800 NO RMS Displacement 0.001401 0.001200 NO Predicted change in Energy=-9.204925D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753846 1.442673 -0.990793 2 1 0 -2.733160 1.083060 -0.781306 3 6 0 -1.057004 2.572136 -0.792467 4 1 0 -1.216588 3.527473 -0.350114 5 6 0 0.215537 2.042758 -1.452889 6 1 0 0.477153 2.554093 -2.405938 7 6 0 -0.604720 0.712967 -1.684956 8 1 0 -0.781621 0.509489 -2.765062 9 6 0 1.451675 1.973898 -0.598866 10 6 0 -0.112193 -0.559860 -1.045318 11 8 0 2.327514 1.144036 -0.588534 12 8 0 0.274545 -1.550918 -1.615008 13 8 0 1.507514 3.105332 0.184391 14 8 0 -0.212671 -0.488094 0.323581 15 6 0 2.657063 3.229666 1.065532 16 1 0 2.587746 4.269070 1.402812 17 1 0 2.544239 2.521954 1.892507 18 1 0 3.582523 3.037194 0.512449 19 6 0 0.306932 -1.624392 1.069088 20 1 0 -0.068438 -1.438094 2.080023 21 1 0 -0.077185 -2.560780 0.651302 22 1 0 1.401162 -1.597238 1.024060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064078 0.000000 3 C 1.341867 2.242091 0.000000 4 H 2.246220 2.908792 1.064806 0.000000 5 C 2.110001 3.172831 1.528319 2.339119 0.000000 6 H 2.866225 3.887091 2.226489 2.835956 1.112749 7 C 1.528014 2.341754 2.111305 3.174529 1.579564 8 H 2.228023 2.841263 2.867312 3.889653 2.251008 9 C 3.272793 4.282490 2.586280 3.097596 1.504039 10 C 2.590007 3.104570 3.281158 4.290605 2.654645 11 O 4.111994 5.064711 3.679133 4.277649 2.452602 12 O 3.669551 4.084016 4.410121 5.441828 3.597814 13 O 3.844731 4.796402 2.795586 2.807958 2.340717 14 O 2.798332 3.168937 3.365037 4.193625 3.121605 15 C 5.184393 6.088779 4.204617 4.134963 3.703005 16 H 5.706775 6.575186 4.580725 4.253902 4.328842 17 H 5.286946 6.088566 4.492278 4.492688 4.104164 18 H 5.768801 6.736490 4.841932 4.900598 4.023438 19 C 4.230461 4.471734 4.789213 5.556704 4.451596 20 H 4.535342 4.652328 5.030945 5.646296 4.967739 21 H 4.640615 4.731187 5.421378 6.274384 5.070095 22 H 4.822319 5.247471 5.169722 5.916387 4.559665 6 7 8 9 10 6 H 0.000000 7 C 2.253888 0.000000 8 H 2.427733 1.113250 0.000000 9 C 2.133502 2.645430 3.438679 0.000000 10 C 3.448959 1.507252 2.132876 3.010802 0.000000 11 O 2.952128 3.160057 3.847941 1.206595 3.010661 12 O 4.185419 2.429645 2.585225 3.852597 1.206776 13 O 2.841710 3.698568 4.547286 1.377226 4.191570 14 O 4.145001 2.372862 3.295238 3.111649 1.374457 15 C 4.154457 4.953604 5.822144 2.408347 5.146355 16 H 4.679993 5.689642 6.546622 3.250413 6.049924 17 H 4.769750 5.097708 6.066656 2.775068 5.018468 18 H 4.288788 5.269121 6.014743 2.627952 5.386684 19 C 5.437326 3.725468 4.520962 4.127978 2.404081 20 H 6.029848 4.369179 5.270347 4.596616 3.246686 21 H 5.984642 4.056330 4.646970 4.946073 2.623629 22 H 5.463719 4.086487 4.853894 3.922939 2.765632 11 12 13 14 15 11 O 0.000000 12 O 3.539930 0.000000 13 O 2.261967 5.141859 0.000000 14 O 3.154099 2.263869 3.986366 0.000000 15 C 2.682236 5.976258 1.453731 4.754745 0.000000 16 H 3.714703 6.952007 2.001434 5.624738 1.094954 17 H 2.846259 5.834591 2.081535 4.372924 1.094291 18 H 2.524136 6.043142 2.101887 5.183322 1.095181 19 C 3.807185 2.685297 4.959272 1.454971 5.393052 20 H 4.419182 3.712630 5.169116 2.002096 5.499593 21 H 4.587530 2.505933 5.902042 2.102804 6.416928 22 H 3.312577 2.869859 4.778129 2.079742 4.987786 16 17 18 19 20 16 H 0.000000 17 H 1.814968 0.000000 18 H 1.816548 1.802239 0.000000 19 C 6.328221 4.782860 5.724485 0.000000 20 H 6.331322 4.747970 5.984564 1.094349 0.000000 21 H 7.369768 5.852063 6.689549 1.094949 1.817070 22 H 5.997083 4.362175 5.147625 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 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 -1.436561 2.374658 -1.294819 5 6 0 -0.620814 1.233614 0.577093 6 1 0 -1.021439 1.795335 1.450122 7 6 0 0.955247 1.293341 0.490578 8 1 0 1.401100 1.886690 1.320323 9 6 0 -1.282695 -0.116444 0.539804 10 6 0 1.721490 0.000280 0.378003 11 8 0 -0.970227 -1.136024 1.104332 12 8 0 2.501443 -0.448586 1.182057 13 8 0 -2.427011 -0.023313 -0.220866 14 8 0 1.468819 -0.612876 -0.825878 15 6 0 -3.221204 -1.233959 -0.350969 16 1 0 -4.150275 -0.863051 -0.796143 17 1 0 -2.697248 -1.928422 -1.014794 18 1 0 -3.387895 -1.686708 0.632217 19 6 0 2.085572 -1.914951 -1.028745 20 1 0 1.922996 -2.092061 -2.096359 21 1 0 3.149593 -1.875425 -0.773380 22 1 0 1.561808 -2.647430 -0.404846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3218021 0.7539977 0.6044689 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 430.9388240337 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\Initial Structure Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000033 0.000018 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) = -0.205580601109 A.U. after 9 cycles NFock= 8 Conv=0.37D-08 -V/T= 0.9948 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 0.000013661 -0.000005410 -0.000008135 2 1 -0.000001328 0.000000624 0.000001514 3 6 -0.000013121 0.000001917 0.000004760 4 1 0.000003356 -0.000000303 -0.000000904 5 6 0.000009441 0.000000275 -0.000006787 6 1 -0.000001230 -0.000001483 0.000002382 7 6 -0.000011094 0.000004847 0.000006946 8 1 0.000000936 -0.000000485 -0.000000483 9 6 -0.000002737 -0.000000090 -0.000000207 10 6 0.000000527 -0.000001733 0.000001430 11 8 0.000000467 -0.000002315 -0.000001109 12 8 0.000000156 0.000001135 -0.000001025 13 8 -0.000002816 0.000000169 -0.000000660 14 8 -0.000000538 0.000001951 -0.000001295 15 6 0.000002936 0.000001037 0.000002619 16 1 0.000000243 0.000001078 0.000000782 17 1 0.000000372 0.000000281 -0.000000926 18 1 0.000000217 -0.000000359 0.000000523 19 6 0.000000287 -0.000000669 0.000001786 20 1 0.000000040 0.000000033 -0.000000731 21 1 0.000000274 -0.000000225 -0.000000210 22 1 -0.000000046 -0.000000275 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013661 RMS 0.000003690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008851 RMS 0.000001572 Search for a local minimum. Step number 37 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -8.33D-09 DEPred=-9.20D-09 R= 9.05D-01 Trust test= 9.05D-01 RLast= 7.30D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00016 0.00020 0.00063 0.00220 0.00625 Eigenvalues --- 0.01230 0.01303 0.01377 0.01715 0.03499 Eigenvalues --- 0.03798 0.03820 0.04199 0.04496 0.05058 Eigenvalues --- 0.05660 0.07798 0.08056 0.10401 0.10474 Eigenvalues --- 0.10981 0.10997 0.12388 0.14218 0.15589 Eigenvalues --- 0.15630 0.15881 0.15980 0.16034 0.16200 Eigenvalues --- 0.16416 0.19748 0.21219 0.22828 0.24685 Eigenvalues --- 0.25056 0.25613 0.26551 0.28021 0.29738 Eigenvalues --- 0.31757 0.33968 0.36374 0.37084 0.37175 Eigenvalues --- 0.37194 0.37216 0.37237 0.37272 0.37310 Eigenvalues --- 0.37327 0.40023 0.40823 0.42032 0.43070 Eigenvalues --- 0.47550 0.50066 0.58867 0.81401 0.85125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-4.42539529D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.02187 0.02441 -0.09938 0.10182 -0.04873 Iteration 1 RMS(Cart)= 0.00011099 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01082 0.00000 0.00000 0.00000 0.00000 2.01082 R2 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R3 2.88753 -0.00001 0.00000 -0.00002 -0.00002 2.88750 R4 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 R5 2.88810 0.00000 0.00001 0.00001 0.00002 2.88813 R6 2.10279 0.00000 0.00000 -0.00001 -0.00001 2.10278 R7 2.98494 0.00000 0.00000 0.00000 0.00000 2.98495 R8 2.84222 0.00000 0.00000 0.00001 0.00000 2.84223 R9 2.10374 0.00000 0.00000 0.00000 0.00000 2.10374 R10 2.84829 0.00000 0.00000 -0.00001 0.00000 2.84829 R11 2.28013 0.00000 0.00000 0.00000 0.00000 2.28014 R12 2.60258 0.00000 0.00000 0.00001 0.00001 2.60259 R13 2.28048 0.00000 0.00000 0.00000 0.00000 2.28048 R14 2.59735 0.00000 0.00000 0.00000 0.00000 2.59735 R15 2.74715 0.00000 0.00000 0.00001 0.00001 2.74716 R16 2.74950 0.00000 0.00000 0.00000 0.00000 2.74950 R17 2.06916 0.00000 0.00000 0.00000 0.00000 2.06917 R18 2.06791 0.00000 0.00000 0.00000 0.00000 2.06791 R19 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 R20 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 R21 2.06915 0.00000 0.00000 0.00000 0.00000 2.06915 R22 2.07018 0.00000 0.00000 0.00000 0.00000 2.07018 A1 2.39397 0.00000 -0.00001 -0.00001 -0.00002 2.39395 A2 2.23976 0.00000 0.00000 0.00000 0.00001 2.23977 A3 1.64944 0.00000 0.00000 0.00001 0.00001 1.64945 A4 2.40201 0.00000 0.00000 0.00002 0.00002 2.40203 A5 1.64785 0.00000 0.00000 -0.00001 -0.00001 1.64784 A6 2.23328 0.00000 0.00000 -0.00002 -0.00002 2.23326 A7 1.98963 0.00000 0.00000 0.00001 0.00001 1.98964 A8 1.49343 0.00000 0.00000 -0.00001 -0.00001 1.49342 A9 2.04297 0.00000 0.00000 -0.00001 -0.00002 2.04295 A10 1.96397 0.00000 0.00000 0.00001 0.00001 1.96397 A11 1.89034 0.00000 0.00000 0.00001 0.00001 1.89035 A12 2.06199 0.00000 0.00000 -0.00001 -0.00001 2.06198 A13 1.49246 0.00000 0.00000 0.00000 0.00001 1.49247 A14 1.99166 0.00000 0.00000 0.00000 0.00000 1.99166 A15 2.04455 0.00000 0.00001 0.00001 0.00002 2.04458 A16 1.95945 0.00000 0.00000 -0.00001 -0.00001 1.95944 A17 2.07019 0.00000 -0.00001 0.00000 -0.00001 2.07018 A18 1.88527 0.00000 0.00000 0.00000 0.00000 1.88526 A19 2.25613 0.00000 0.00000 -0.00001 -0.00001 2.25612 A20 1.89509 0.00000 0.00000 0.00001 0.00001 1.89510 A21 2.13025 0.00000 0.00000 0.00000 0.00000 2.13026 A22 2.21167 0.00000 0.00000 0.00000 0.00000 2.21167 A23 1.93336 0.00000 0.00000 0.00000 0.00000 1.93336 A24 2.13705 0.00000 0.00000 0.00001 0.00000 2.13706 A25 2.03425 0.00000 0.00000 0.00001 0.00001 2.03425 A26 2.03022 0.00000 0.00000 0.00000 0.00000 2.03021 A27 1.79039 0.00000 0.00000 0.00000 0.00000 1.79039 A28 1.89781 0.00000 0.00003 -0.00001 0.00002 1.89783 A29 1.92525 0.00000 -0.00002 0.00001 -0.00001 1.92524 A30 1.95477 0.00000 0.00000 0.00000 0.00000 1.95477 A31 1.95615 0.00000 0.00000 0.00000 0.00000 1.95615 A32 1.93383 0.00000 0.00000 -0.00001 -0.00001 1.93382 A33 1.79044 0.00000 0.00000 0.00000 0.00000 1.79044 A34 1.92527 0.00000 0.00000 0.00001 0.00000 1.92527 A35 1.89261 0.00000 0.00001 -0.00001 0.00000 1.89261 A36 1.95814 0.00000 0.00000 0.00000 0.00000 1.95814 A37 1.95666 0.00000 0.00000 0.00000 0.00001 1.95667 A38 1.93469 0.00000 0.00000 0.00000 -0.00001 1.93469 D1 0.00615 0.00000 0.00002 -0.00003 -0.00001 0.00614 D2 3.13689 0.00000 0.00000 -0.00003 -0.00003 3.13686 D3 -3.12987 0.00000 0.00002 -0.00001 0.00001 -3.12986 D4 0.00087 0.00000 0.00000 -0.00001 -0.00001 0.00086 D5 -3.13761 0.00000 0.00000 0.00003 0.00003 -3.13758 D6 1.18357 0.00000 0.00000 0.00004 0.00004 1.18361 D7 -1.04370 0.00000 -0.00001 0.00003 0.00003 -1.04367 D8 -0.00084 0.00000 0.00000 0.00001 0.00001 -0.00083 D9 -1.96285 0.00000 0.00000 0.00002 0.00002 -1.96283 D10 2.09307 0.00000 -0.00001 0.00002 0.00001 2.09308 D11 1.96637 0.00000 0.00000 0.00002 0.00002 1.96639 D12 -0.00084 0.00000 0.00000 0.00001 0.00001 -0.00083 D13 -2.08559 0.00000 0.00000 0.00004 0.00003 -2.08556 D14 -1.18450 0.00000 -0.00002 0.00002 0.00000 -1.18450 D15 3.13147 0.00000 -0.00002 0.00001 -0.00001 3.13147 D16 1.04672 0.00000 -0.00002 0.00003 0.00001 1.04674 D17 0.00074 0.00000 0.00000 -0.00001 -0.00001 0.00073 D18 1.99475 0.00000 0.00000 -0.00001 -0.00001 1.99473 D19 -2.06898 0.00000 -0.00001 -0.00003 -0.00004 -2.06902 D20 -1.99192 0.00000 0.00000 -0.00002 -0.00002 -1.99194 D21 0.00209 0.00000 0.00000 -0.00002 -0.00002 0.00207 D22 2.22154 0.00000 -0.00001 -0.00004 -0.00005 2.22150 D23 2.06750 0.00000 0.00000 -0.00003 -0.00004 2.06746 D24 -2.22168 0.00000 0.00000 -0.00003 -0.00004 -2.22171 D25 -0.00222 0.00000 -0.00001 -0.00005 -0.00006 -0.00228 D26 2.49678 0.00000 0.00002 -0.00002 0.00001 2.49679 D27 -0.70763 0.00000 0.00003 -0.00002 0.00002 -0.70761 D28 -1.50803 0.00000 0.00003 0.00000 0.00002 -1.50801 D29 1.57075 0.00000 0.00003 0.00000 0.00003 1.57078 D30 0.75032 0.00000 0.00003 0.00001 0.00004 0.75036 D31 -2.45408 0.00000 0.00003 0.00001 0.00004 -2.45404 D32 2.50807 0.00000 0.00001 0.00007 0.00008 2.50816 D33 -0.58385 0.00000 0.00000 0.00006 0.00006 -0.58379 D34 -2.02382 0.00000 0.00001 0.00008 0.00010 -2.02372 D35 1.16744 0.00000 0.00000 0.00007 0.00008 1.16752 D36 0.23028 0.00000 0.00000 0.00007 0.00007 0.23035 D37 -2.86165 0.00000 0.00000 0.00006 0.00005 -2.86160 D38 -3.12143 0.00000 0.00002 0.00002 0.00003 -3.12140 D39 -0.03721 0.00000 0.00003 0.00002 0.00004 -0.03717 D40 -3.07859 0.00000 0.00000 0.00001 0.00001 -3.07858 D41 0.11017 0.00000 0.00000 0.00000 0.00000 0.11017 D42 2.93850 0.00000 0.00037 -0.00008 0.00029 2.93879 D43 -1.27209 0.00000 0.00038 -0.00008 0.00030 -1.27179 D44 0.85186 0.00000 0.00038 -0.00009 0.00029 0.85216 D45 -2.94189 0.00000 -0.00008 0.00012 0.00005 -2.94185 D46 -0.85291 0.00000 -0.00008 0.00013 0.00005 -0.85286 D47 1.26878 0.00000 -0.00008 0.00012 0.00004 1.26883 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000551 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-5.701444D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0641 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3419 -DE/DX = 0.0 ! ! R3 R(1,7) 1.528 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0648 -DE/DX = 0.0 ! ! R5 R(3,5) 1.5283 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1127 -DE/DX = 0.0 ! ! R7 R(5,7) 1.5796 -DE/DX = 0.0 ! ! R8 R(5,9) 1.504 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1133 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5073 -DE/DX = 0.0 ! ! R11 R(9,11) 1.2066 -DE/DX = 0.0 ! ! R12 R(9,13) 1.3772 -DE/DX = 0.0 ! ! R13 R(10,12) 1.2068 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3745 -DE/DX = 0.0 ! ! R15 R(13,15) 1.4537 -DE/DX = 0.0 ! ! R16 R(14,19) 1.455 -DE/DX = 0.0 ! ! R17 R(15,16) 1.095 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0943 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0952 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0943 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0949 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,3) 137.1642 -DE/DX = 0.0 ! ! A2 A(2,1,7) 128.329 -DE/DX = 0.0 ! ! A3 A(3,1,7) 94.5061 -DE/DX = 0.0 ! ! A4 A(1,3,4) 137.6247 -DE/DX = 0.0 ! ! A5 A(1,3,5) 94.4149 -DE/DX = 0.0 ! ! A6 A(4,3,5) 127.9574 -DE/DX = 0.0 ! ! A7 A(3,5,6) 113.9974 -DE/DX = 0.0 ! ! A8 A(3,5,7) 85.5671 -DE/DX = 0.0 ! ! A9 A(3,5,9) 117.0534 -DE/DX = 0.0 ! ! A10 A(6,5,7) 112.5269 -DE/DX = 0.0 ! ! A11 A(6,5,9) 108.3087 -DE/DX = 0.0 ! ! A12 A(7,5,9) 118.1432 -DE/DX = 0.0 ! ! A13 A(1,7,5) 85.5118 -DE/DX = 0.0 ! ! A14 A(1,7,8) 114.1137 -DE/DX = 0.0 ! ! A15 A(1,7,10) 117.1444 -DE/DX = 0.0 ! ! A16 A(5,7,8) 112.268 -DE/DX = 0.0 ! ! A17 A(5,7,10) 118.6133 -DE/DX = 0.0 ! ! A18 A(8,7,10) 108.0179 -DE/DX = 0.0 ! ! A19 A(5,9,11) 129.2668 -DE/DX = 0.0 ! ! A20 A(5,9,13) 108.5808 -DE/DX = 0.0 ! ! A21 A(11,9,13) 122.0545 -DE/DX = 0.0 ! ! A22 A(7,10,12) 126.7196 -DE/DX = 0.0 ! ! A23 A(7,10,14) 110.7736 -DE/DX = 0.0 ! ! A24 A(12,10,14) 122.444 -DE/DX = 0.0 ! ! A25 A(9,13,15) 116.5539 -DE/DX = 0.0 ! ! A26 A(10,14,19) 116.3229 -DE/DX = 0.0 ! ! A27 A(13,15,16) 102.5818 -DE/DX = 0.0 ! ! A28 A(13,15,17) 108.7365 -DE/DX = 0.0 ! ! A29 A(13,15,18) 110.3089 -DE/DX = 0.0 ! ! A30 A(16,15,17) 112.0002 -DE/DX = 0.0 ! ! A31 A(16,15,18) 112.0789 -DE/DX = 0.0 ! ! A32 A(17,15,18) 110.8004 -DE/DX = 0.0 ! ! A33 A(14,19,20) 102.5848 -DE/DX = 0.0 ! ! A34 A(14,19,21) 110.3099 -DE/DX = 0.0 ! ! A35 A(14,19,22) 108.4388 -DE/DX = 0.0 ! ! A36 A(20,19,21) 112.1931 -DE/DX = 0.0 ! ! A37 A(20,19,22) 112.1085 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.8497 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.3526 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.7307 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -179.3283 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0498 -DE/DX = 0.0 ! ! D5 D(2,1,7,5) -179.7716 -DE/DX = 0.0 ! ! D6 D(2,1,7,8) 67.8135 -DE/DX = 0.0 ! ! D7 D(2,1,7,10) -59.7993 -DE/DX = 0.0 ! ! D8 D(3,1,7,5) -0.0482 -DE/DX = 0.0 ! ! D9 D(3,1,7,8) -112.463 -DE/DX = 0.0 ! ! D10 D(3,1,7,10) 119.9241 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 112.6647 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) -0.0482 -DE/DX = 0.0 ! ! D13 D(1,3,5,9) -119.4956 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -67.8669 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) 179.4202 -DE/DX = 0.0 ! ! D16 D(4,3,5,9) 59.9728 -DE/DX = 0.0 ! ! D17 D(3,5,7,1) 0.0423 -DE/DX = 0.0 ! ! D18 D(3,5,7,8) 114.2905 -DE/DX = 0.0 ! ! D19 D(3,5,7,10) -118.5441 -DE/DX = 0.0 ! ! D20 D(6,5,7,1) -114.1285 -DE/DX = 0.0 ! ! D21 D(6,5,7,8) 0.1197 -DE/DX = 0.0 ! ! D22 D(6,5,7,10) 127.2851 -DE/DX = 0.0 ! ! D23 D(9,5,7,1) 118.4591 -DE/DX = 0.0 ! ! D24 D(9,5,7,8) -127.2927 -DE/DX = 0.0 ! ! D25 D(9,5,7,10) -0.1273 -DE/DX = 0.0 ! ! D26 D(3,5,9,11) 143.055 -DE/DX = 0.0 ! ! D27 D(3,5,9,13) -40.544 -DE/DX = 0.0 ! ! D28 D(6,5,9,11) -86.4038 -DE/DX = 0.0 ! ! D29 D(6,5,9,13) 89.9973 -DE/DX = 0.0 ! ! D30 D(7,5,9,11) 42.9903 -DE/DX = 0.0 ! ! D31 D(7,5,9,13) -140.6087 -DE/DX = 0.0 ! ! D32 D(1,7,10,12) 143.7021 -DE/DX = 0.0 ! ! D33 D(1,7,10,14) -33.4524 -DE/DX = 0.0 ! ! D34 D(5,7,10,12) -115.9563 -DE/DX = 0.0 ! ! D35 D(5,7,10,14) 66.8892 -DE/DX = 0.0 ! ! D36 D(8,7,10,12) 13.1939 -DE/DX = 0.0 ! ! D37 D(8,7,10,14) -163.9606 -DE/DX = 0.0 ! ! D38 D(5,9,13,15) -178.8449 -DE/DX = 0.0 ! ! D39 D(11,9,13,15) -2.1321 -DE/DX = 0.0 ! ! D40 D(7,10,14,19) -176.3902 -DE/DX = 0.0 ! ! D41 D(12,10,14,19) 6.3124 -DE/DX = 0.0 ! ! D42 D(9,13,15,16) 168.3634 -DE/DX = 0.0 ! ! D43 D(9,13,15,17) -72.8852 -DE/DX = 0.0 ! ! D44 D(9,13,15,18) 48.8081 -DE/DX = 0.0 ! ! D45 D(10,14,19,20) -168.5581 -DE/DX = 0.0 ! ! D46 D(10,14,19,21) -48.8679 -DE/DX = 0.0 ! ! D47 D(10,14,19,22) 72.6959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753846 1.442673 -0.990793 2 1 0 -2.733160 1.083060 -0.781306 3 6 0 -1.057004 2.572136 -0.792467 4 1 0 -1.216588 3.527473 -0.350114 5 6 0 0.215537 2.042758 -1.452889 6 1 0 0.477153 2.554093 -2.405938 7 6 0 -0.604720 0.712967 -1.684956 8 1 0 -0.781621 0.509489 -2.765062 9 6 0 1.451675 1.973898 -0.598866 10 6 0 -0.112193 -0.559860 -1.045318 11 8 0 2.327514 1.144036 -0.588534 12 8 0 0.274545 -1.550918 -1.615008 13 8 0 1.507514 3.105332 0.184391 14 8 0 -0.212671 -0.488094 0.323581 15 6 0 2.657063 3.229666 1.065532 16 1 0 2.587746 4.269070 1.402812 17 1 0 2.544239 2.521954 1.892507 18 1 0 3.582523 3.037194 0.512449 19 6 0 0.306932 -1.624392 1.069088 20 1 0 -0.068438 -1.438094 2.080023 21 1 0 -0.077185 -2.560780 0.651302 22 1 0 1.401162 -1.597238 1.024060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064078 0.000000 3 C 1.341867 2.242091 0.000000 4 H 2.246220 2.908792 1.064806 0.000000 5 C 2.110001 3.172831 1.528319 2.339119 0.000000 6 H 2.866225 3.887091 2.226489 2.835956 1.112749 7 C 1.528014 2.341754 2.111305 3.174529 1.579564 8 H 2.228023 2.841263 2.867312 3.889653 2.251008 9 C 3.272793 4.282490 2.586280 3.097596 1.504039 10 C 2.590007 3.104570 3.281158 4.290605 2.654645 11 O 4.111994 5.064711 3.679133 4.277649 2.452602 12 O 3.669551 4.084016 4.410121 5.441828 3.597814 13 O 3.844731 4.796402 2.795586 2.807958 2.340717 14 O 2.798332 3.168937 3.365037 4.193625 3.121605 15 C 5.184393 6.088779 4.204617 4.134963 3.703005 16 H 5.706775 6.575186 4.580725 4.253902 4.328842 17 H 5.286946 6.088566 4.492278 4.492688 4.104164 18 H 5.768801 6.736490 4.841932 4.900598 4.023438 19 C 4.230461 4.471734 4.789213 5.556704 4.451596 20 H 4.535342 4.652328 5.030945 5.646296 4.967739 21 H 4.640615 4.731187 5.421378 6.274384 5.070095 22 H 4.822319 5.247471 5.169722 5.916387 4.559665 6 7 8 9 10 6 H 0.000000 7 C 2.253888 0.000000 8 H 2.427733 1.113250 0.000000 9 C 2.133502 2.645430 3.438679 0.000000 10 C 3.448959 1.507252 2.132876 3.010802 0.000000 11 O 2.952128 3.160057 3.847941 1.206595 3.010661 12 O 4.185419 2.429645 2.585225 3.852597 1.206776 13 O 2.841710 3.698568 4.547286 1.377226 4.191570 14 O 4.145001 2.372862 3.295238 3.111649 1.374457 15 C 4.154457 4.953604 5.822144 2.408347 5.146355 16 H 4.679993 5.689642 6.546622 3.250413 6.049924 17 H 4.769750 5.097708 6.066656 2.775068 5.018468 18 H 4.288788 5.269121 6.014743 2.627952 5.386684 19 C 5.437326 3.725468 4.520962 4.127978 2.404081 20 H 6.029848 4.369179 5.270347 4.596616 3.246686 21 H 5.984642 4.056330 4.646970 4.946073 2.623629 22 H 5.463719 4.086487 4.853894 3.922939 2.765632 11 12 13 14 15 11 O 0.000000 12 O 3.539930 0.000000 13 O 2.261967 5.141859 0.000000 14 O 3.154099 2.263869 3.986366 0.000000 15 C 2.682236 5.976258 1.453731 4.754745 0.000000 16 H 3.714703 6.952007 2.001434 5.624738 1.094954 17 H 2.846259 5.834591 2.081535 4.372924 1.094291 18 H 2.524136 6.043142 2.101887 5.183322 1.095181 19 C 3.807185 2.685297 4.959272 1.454971 5.393052 20 H 4.419182 3.712630 5.169116 2.002096 5.499593 21 H 4.587530 2.505933 5.902042 2.102804 6.416928 22 H 3.312577 2.869859 4.778129 2.079742 4.987786 16 17 18 19 20 16 H 0.000000 17 H 1.814968 0.000000 18 H 1.816548 1.802239 0.000000 19 C 6.328221 4.782860 5.724485 0.000000 20 H 6.331322 4.747970 5.984564 1.094349 0.000000 21 H 7.369768 5.852063 6.689549 1.094949 1.817070 22 H 5.997083 4.362175 5.147625 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 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 -1.436561 2.374658 -1.294819 5 6 0 -0.620814 1.233614 0.577093 6 1 0 -1.021439 1.795335 1.450122 7 6 0 0.955247 1.293341 0.490578 8 1 0 1.401100 1.886690 1.320323 9 6 0 -1.282695 -0.116444 0.539804 10 6 0 1.721490 0.000280 0.378003 11 8 0 -0.970227 -1.136024 1.104332 12 8 0 2.501443 -0.448586 1.182057 13 8 0 -2.427011 -0.023313 -0.220866 14 8 0 1.468819 -0.612876 -0.825878 15 6 0 -3.221204 -1.233959 -0.350969 16 1 0 -4.150275 -0.863051 -0.796143 17 1 0 -2.697248 -1.928422 -1.014794 18 1 0 -3.387895 -1.686708 0.632217 19 6 0 2.085572 -1.914951 -1.028745 20 1 0 1.922996 -2.092061 -2.096359 21 1 0 3.149593 -1.875425 -0.773380 22 1 0 1.561808 -2.647430 -0.404846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3218021 0.7539977 0.6044689 ********************************************************************** 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 -- -1.18909 -1.18146 -1.15190 -1.12646 -1.11917 Alpha occ. eigenvalues -- -0.98250 -0.96190 -0.89306 -0.88224 -0.78159 Alpha occ. eigenvalues -- -0.76658 -0.70280 -0.66682 -0.65535 -0.62528 Alpha occ. eigenvalues -- -0.61549 -0.60782 -0.59990 -0.58579 -0.54388 Alpha occ. eigenvalues -- -0.54152 -0.53000 -0.51752 -0.51189 -0.48687 Alpha occ. eigenvalues -- -0.48412 -0.47263 -0.45640 -0.42214 -0.41980 Alpha occ. eigenvalues -- -0.41519 -0.40461 -0.38609 Alpha virt. eigenvalues -- 0.01103 0.01364 0.02290 0.03737 0.04622 Alpha virt. eigenvalues -- 0.08212 0.09686 0.10250 0.11093 0.12303 Alpha virt. eigenvalues -- 0.12733 0.13061 0.16322 0.17207 0.17782 Alpha virt. eigenvalues -- 0.18321 0.18781 0.18825 0.18974 0.19553 Alpha virt. eigenvalues -- 0.19626 0.20383 0.20825 0.21059 0.21099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130742 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.831029 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.119403 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.827527 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.208340 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815781 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 4.214176 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.814431 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.378669 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.377746 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.498432 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.494939 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 6.428272 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.424258 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177041 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843023 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852133 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847734 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 4.176712 0.000000 0.000000 0.000000 20 H 0.000000 0.845086 0.000000 0.000000 21 H 0.000000 0.000000 0.848268 0.000000 22 H 0.000000 0.000000 0.000000 0.846257 Mulliken charges: 1 1 C -0.130742 2 H 0.168971 3 C -0.119403 4 H 0.172473 5 C -0.208340 6 H 0.184219 7 C -0.214176 8 H 0.185569 9 C 0.621331 10 C 0.622254 11 O -0.498432 12 O -0.494939 13 O -0.428272 14 O -0.424258 15 C -0.177041 16 H 0.156977 17 H 0.147867 18 H 0.152266 19 C -0.176712 20 H 0.154914 21 H 0.151732 22 H 0.153743 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038229 3 C 0.053070 5 C -0.024122 7 C -0.028608 9 C 0.621331 10 C 0.622254 11 O -0.498432 12 O -0.494939 13 O -0.428272 14 O -0.424258 15 C 0.280069 19 C 0.283678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0431 Y= 1.3152 Z= -2.3845 Tot= 3.4044 N-N= 4.309388240337D+02 E-N=-7.771767946785D+02 KE=-3.973632502956D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C8H10O4|SL7514|09-Mar-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-1.7538459332,1.4426734771,-0.990792559|H,-2.73315 99424,1.0830595599,-0.7813055879|C,-1.0570041507,2.5721360353,-0.79246 73593|H,-1.2165884615,3.5274728765,-0.3501135973|C,0.2155371146,2.0427 575402,-1.4528891201|H,0.4771527593,2.55409272,-2.4059384279|C,-0.6047 201003,0.7129666285,-1.6849562805|H,-0.7816213835,0.5094889715,-2.7650 620568|C,1.4516752414,1.9738981076,-0.5988659282|C,-0.1121925632,-0.55 98598125,-1.0453181939|O,2.3275138741,1.1440357056,-0.5885335699|O,0.2 74545439,-1.5509176907,-1.6150084208|O,1.5075136112,3.1053318694,0.184 3910969|O,-0.2126706406,-0.4880938436,0.3235814457|C,2.6570631853,3.22 96656033,1.0655321118|H,2.5877463796,4.2690699613,1.4028121303|H,2.544 2393497,2.521953869,1.8925069836|H,3.5825232985,3.0371939458,0.5124494 843|C,0.3069316135,-1.6243922498,1.0690877117|H,-0.0684377657,-1.43809 35382,2.0800230627|H,-0.0771852678,-2.5607801508,0.6513023824|H,1.4011 615827,-1.5972381354,1.0240597025||Version=EM64W-G09RevD.01|State=1-A| HF=-0.2055806|RMSD=3.710e-009|RMSF=3.690e-006|Dipole=-0.4961082,1.0610 642,0.6495943|PG=C01 [X(C8H10O4)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 10:20:03 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\Initial Structure Optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7538459332,1.4426734771,-0.990792559 H,0,-2.7331599424,1.0830595599,-0.7813055879 C,0,-1.0570041507,2.5721360353,-0.7924673593 H,0,-1.2165884615,3.5274728765,-0.3501135973 C,0,0.2155371146,2.0427575402,-1.4528891201 H,0,0.4771527593,2.55409272,-2.4059384279 C,0,-0.6047201003,0.7129666285,-1.6849562805 H,0,-0.7816213835,0.5094889715,-2.7650620568 C,0,1.4516752414,1.9738981076,-0.5988659282 C,0,-0.1121925632,-0.5598598125,-1.0453181939 O,0,2.3275138741,1.1440357056,-0.5885335699 O,0,0.274545439,-1.5509176907,-1.6150084208 O,0,1.5075136112,3.1053318694,0.1843910969 O,0,-0.2126706406,-0.4880938436,0.3235814457 C,0,2.6570631853,3.2296656033,1.0655321118 H,0,2.5877463796,4.2690699613,1.4028121303 H,0,2.5442393497,2.521953869,1.8925069836 H,0,3.5825232985,3.0371939458,0.5124494843 C,0,0.3069316135,-1.6243922498,1.0690877117 H,0,-0.0684377657,-1.4380935382,2.0800230627 H,0,-0.0771852678,-2.5607801508,0.6513023824 H,0,1.4011615827,-1.5972381354,1.0240597025 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0641 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3419 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.528 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0648 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.5283 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1127 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.5796 calculate D2E/DX2 analytically ! ! R8 R(5,9) 1.504 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1133 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5073 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.2066 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.3772 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.2068 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3745 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.4537 calculate D2E/DX2 analytically ! ! R16 R(14,19) 1.455 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.095 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0943 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0952 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.0943 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.0949 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.0955 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 137.1642 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 128.329 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 94.5061 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 137.6247 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 94.4149 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 127.9574 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 113.9974 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 85.5671 calculate D2E/DX2 analytically ! ! A9 A(3,5,9) 117.0534 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 112.5269 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 108.3087 calculate D2E/DX2 analytically ! ! A12 A(7,5,9) 118.1432 calculate D2E/DX2 analytically ! ! A13 A(1,7,5) 85.5118 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 114.1137 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 117.1444 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 112.268 calculate D2E/DX2 analytically ! ! A17 A(5,7,10) 118.6133 calculate D2E/DX2 analytically ! ! A18 A(8,7,10) 108.0179 calculate D2E/DX2 analytically ! ! A19 A(5,9,11) 129.2668 calculate D2E/DX2 analytically ! ! A20 A(5,9,13) 108.5808 calculate D2E/DX2 analytically ! ! A21 A(11,9,13) 122.0545 calculate D2E/DX2 analytically ! ! A22 A(7,10,12) 126.7196 calculate D2E/DX2 analytically ! ! A23 A(7,10,14) 110.7736 calculate D2E/DX2 analytically ! ! A24 A(12,10,14) 122.444 calculate D2E/DX2 analytically ! ! A25 A(9,13,15) 116.5539 calculate D2E/DX2 analytically ! ! A26 A(10,14,19) 116.3229 calculate D2E/DX2 analytically ! ! A27 A(13,15,16) 102.5818 calculate D2E/DX2 analytically ! ! A28 A(13,15,17) 108.7365 calculate D2E/DX2 analytically ! ! A29 A(13,15,18) 110.3089 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 112.0002 calculate D2E/DX2 analytically ! ! A31 A(16,15,18) 112.0789 calculate D2E/DX2 analytically ! ! A32 A(17,15,18) 110.8004 calculate D2E/DX2 analytically ! ! A33 A(14,19,20) 102.5848 calculate D2E/DX2 analytically ! ! A34 A(14,19,21) 110.3099 calculate D2E/DX2 analytically ! ! A35 A(14,19,22) 108.4388 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 112.1931 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 112.1085 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 110.8497 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.3526 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.7307 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -179.3283 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 0.0498 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,5) -179.7716 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,8) 67.8135 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,10) -59.7993 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,5) -0.0482 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,8) -112.463 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,10) 119.9241 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 112.6647 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) -0.0482 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,9) -119.4956 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -67.8669 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,7) 179.4202 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,9) 59.9728 calculate D2E/DX2 analytically ! ! D17 D(3,5,7,1) 0.0423 calculate D2E/DX2 analytically ! ! D18 D(3,5,7,8) 114.2905 calculate D2E/DX2 analytically ! ! D19 D(3,5,7,10) -118.5441 calculate D2E/DX2 analytically ! ! D20 D(6,5,7,1) -114.1285 calculate D2E/DX2 analytically ! ! D21 D(6,5,7,8) 0.1197 calculate D2E/DX2 analytically ! ! D22 D(6,5,7,10) 127.2851 calculate D2E/DX2 analytically ! ! D23 D(9,5,7,1) 118.4591 calculate D2E/DX2 analytically ! ! D24 D(9,5,7,8) -127.2927 calculate D2E/DX2 analytically ! ! D25 D(9,5,7,10) -0.1273 calculate D2E/DX2 analytically ! ! D26 D(3,5,9,11) 143.055 calculate D2E/DX2 analytically ! ! D27 D(3,5,9,13) -40.544 calculate D2E/DX2 analytically ! ! D28 D(6,5,9,11) -86.4038 calculate D2E/DX2 analytically ! ! D29 D(6,5,9,13) 89.9973 calculate D2E/DX2 analytically ! ! D30 D(7,5,9,11) 42.9903 calculate D2E/DX2 analytically ! ! D31 D(7,5,9,13) -140.6087 calculate D2E/DX2 analytically ! ! D32 D(1,7,10,12) 143.7021 calculate D2E/DX2 analytically ! ! D33 D(1,7,10,14) -33.4524 calculate D2E/DX2 analytically ! ! D34 D(5,7,10,12) -115.9563 calculate D2E/DX2 analytically ! ! D35 D(5,7,10,14) 66.8892 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,12) 13.1939 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,14) -163.9606 calculate D2E/DX2 analytically ! ! D38 D(5,9,13,15) -178.8449 calculate D2E/DX2 analytically ! ! D39 D(11,9,13,15) -2.1321 calculate D2E/DX2 analytically ! ! D40 D(7,10,14,19) -176.3902 calculate D2E/DX2 analytically ! ! D41 D(12,10,14,19) 6.3124 calculate D2E/DX2 analytically ! ! D42 D(9,13,15,16) 168.3634 calculate D2E/DX2 analytically ! ! D43 D(9,13,15,17) -72.8852 calculate D2E/DX2 analytically ! ! D44 D(9,13,15,18) 48.8081 calculate D2E/DX2 analytically ! ! D45 D(10,14,19,20) -168.5581 calculate D2E/DX2 analytically ! ! D46 D(10,14,19,21) -48.8679 calculate D2E/DX2 analytically ! ! D47 D(10,14,19,22) 72.6959 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 -1.753846 1.442673 -0.990793 2 1 0 -2.733160 1.083060 -0.781306 3 6 0 -1.057004 2.572136 -0.792467 4 1 0 -1.216588 3.527473 -0.350114 5 6 0 0.215537 2.042758 -1.452889 6 1 0 0.477153 2.554093 -2.405938 7 6 0 -0.604720 0.712967 -1.684956 8 1 0 -0.781621 0.509489 -2.765062 9 6 0 1.451675 1.973898 -0.598866 10 6 0 -0.112193 -0.559860 -1.045318 11 8 0 2.327514 1.144036 -0.588534 12 8 0 0.274545 -1.550918 -1.615008 13 8 0 1.507514 3.105332 0.184391 14 8 0 -0.212671 -0.488094 0.323581 15 6 0 2.657063 3.229666 1.065532 16 1 0 2.587746 4.269070 1.402812 17 1 0 2.544239 2.521954 1.892507 18 1 0 3.582523 3.037194 0.512449 19 6 0 0.306932 -1.624392 1.069088 20 1 0 -0.068438 -1.438094 2.080023 21 1 0 -0.077185 -2.560780 0.651302 22 1 0 1.401162 -1.597238 1.024060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064078 0.000000 3 C 1.341867 2.242091 0.000000 4 H 2.246220 2.908792 1.064806 0.000000 5 C 2.110001 3.172831 1.528319 2.339119 0.000000 6 H 2.866225 3.887091 2.226489 2.835956 1.112749 7 C 1.528014 2.341754 2.111305 3.174529 1.579564 8 H 2.228023 2.841263 2.867312 3.889653 2.251008 9 C 3.272793 4.282490 2.586280 3.097596 1.504039 10 C 2.590007 3.104570 3.281158 4.290605 2.654645 11 O 4.111994 5.064711 3.679133 4.277649 2.452602 12 O 3.669551 4.084016 4.410121 5.441828 3.597814 13 O 3.844731 4.796402 2.795586 2.807958 2.340717 14 O 2.798332 3.168937 3.365037 4.193625 3.121605 15 C 5.184393 6.088779 4.204617 4.134963 3.703005 16 H 5.706775 6.575186 4.580725 4.253902 4.328842 17 H 5.286946 6.088566 4.492278 4.492688 4.104164 18 H 5.768801 6.736490 4.841932 4.900598 4.023438 19 C 4.230461 4.471734 4.789213 5.556704 4.451596 20 H 4.535342 4.652328 5.030945 5.646296 4.967739 21 H 4.640615 4.731187 5.421378 6.274384 5.070095 22 H 4.822319 5.247471 5.169722 5.916387 4.559665 6 7 8 9 10 6 H 0.000000 7 C 2.253888 0.000000 8 H 2.427733 1.113250 0.000000 9 C 2.133502 2.645430 3.438679 0.000000 10 C 3.448959 1.507252 2.132876 3.010802 0.000000 11 O 2.952128 3.160057 3.847941 1.206595 3.010661 12 O 4.185419 2.429645 2.585225 3.852597 1.206776 13 O 2.841710 3.698568 4.547286 1.377226 4.191570 14 O 4.145001 2.372862 3.295238 3.111649 1.374457 15 C 4.154457 4.953604 5.822144 2.408347 5.146355 16 H 4.679993 5.689642 6.546622 3.250413 6.049924 17 H 4.769750 5.097708 6.066656 2.775068 5.018468 18 H 4.288788 5.269121 6.014743 2.627952 5.386684 19 C 5.437326 3.725468 4.520962 4.127978 2.404081 20 H 6.029848 4.369179 5.270347 4.596616 3.246686 21 H 5.984642 4.056330 4.646970 4.946073 2.623629 22 H 5.463719 4.086487 4.853894 3.922939 2.765632 11 12 13 14 15 11 O 0.000000 12 O 3.539930 0.000000 13 O 2.261967 5.141859 0.000000 14 O 3.154099 2.263869 3.986366 0.000000 15 C 2.682236 5.976258 1.453731 4.754745 0.000000 16 H 3.714703 6.952007 2.001434 5.624738 1.094954 17 H 2.846259 5.834591 2.081535 4.372924 1.094291 18 H 2.524136 6.043142 2.101887 5.183322 1.095181 19 C 3.807185 2.685297 4.959272 1.454971 5.393052 20 H 4.419182 3.712630 5.169116 2.002096 5.499593 21 H 4.587530 2.505933 5.902042 2.102804 6.416928 22 H 3.312577 2.869859 4.778129 2.079742 4.987786 16 17 18 19 20 16 H 0.000000 17 H 1.814968 0.000000 18 H 1.816548 1.802239 0.000000 19 C 6.328221 4.782860 5.724485 0.000000 20 H 6.331322 4.747970 5.984564 1.094349 0.000000 21 H 7.369768 5.852063 6.689549 1.094949 1.817070 22 H 5.997083 4.362175 5.147625 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 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 -1.436561 2.374658 -1.294819 5 6 0 -0.620814 1.233614 0.577093 6 1 0 -1.021439 1.795335 1.450122 7 6 0 0.955247 1.293341 0.490578 8 1 0 1.401100 1.886690 1.320323 9 6 0 -1.282695 -0.116444 0.539804 10 6 0 1.721490 0.000280 0.378003 11 8 0 -0.970227 -1.136024 1.104332 12 8 0 2.501443 -0.448586 1.182057 13 8 0 -2.427011 -0.023313 -0.220866 14 8 0 1.468819 -0.612876 -0.825878 15 6 0 -3.221204 -1.233959 -0.350969 16 1 0 -4.150275 -0.863051 -0.796143 17 1 0 -2.697248 -1.928422 -1.014794 18 1 0 -3.387895 -1.686708 0.632217 19 6 0 2.085572 -1.914951 -1.028745 20 1 0 1.922996 -2.092061 -2.096359 21 1 0 3.149593 -1.875425 -0.773380 22 1 0 1.561808 -2.647430 -0.404846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3218021 0.7539977 0.6044689 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 430.9388240337 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\Initial Structure Optimisation.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) = -0.205580601105 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 0.9948 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=1.94D-01 Max=2.89D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=3.49D-02 Max=1.75D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=6.59D-03 Max=5.29D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-03 Max=1.05D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=2.46D-04 Max=1.85D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=3.85D-05 Max=2.30D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 68 RMS=5.78D-06 Max=3.75D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.17D-06 Max=1.04D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=1.64D-07 Max=8.70D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=2.27D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=3.06D-09 Max=1.50D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 75.69 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 -- -1.18909 -1.18146 -1.15190 -1.12646 -1.11917 Alpha occ. eigenvalues -- -0.98250 -0.96190 -0.89306 -0.88224 -0.78159 Alpha occ. eigenvalues -- -0.76658 -0.70280 -0.66682 -0.65535 -0.62528 Alpha occ. eigenvalues -- -0.61549 -0.60782 -0.59990 -0.58579 -0.54388 Alpha occ. eigenvalues -- -0.54152 -0.53000 -0.51752 -0.51189 -0.48687 Alpha occ. eigenvalues -- -0.48412 -0.47263 -0.45640 -0.42214 -0.41980 Alpha occ. eigenvalues -- -0.41519 -0.40461 -0.38609 Alpha virt. eigenvalues -- 0.01103 0.01364 0.02290 0.03737 0.04622 Alpha virt. eigenvalues -- 0.08212 0.09686 0.10250 0.11093 0.12303 Alpha virt. eigenvalues -- 0.12733 0.13061 0.16322 0.17207 0.17782 Alpha virt. eigenvalues -- 0.18321 0.18781 0.18825 0.18974 0.19553 Alpha virt. eigenvalues -- 0.19626 0.20383 0.20825 0.21059 0.21099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130742 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.831029 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.119403 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.827527 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.208340 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815781 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 4.214176 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.814431 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.378669 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.377746 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.498432 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.494939 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 6.428272 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.424258 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177041 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843023 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852133 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847734 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 4.176712 0.000000 0.000000 0.000000 20 H 0.000000 0.845086 0.000000 0.000000 21 H 0.000000 0.000000 0.848268 0.000000 22 H 0.000000 0.000000 0.000000 0.846257 Mulliken charges: 1 1 C -0.130742 2 H 0.168971 3 C -0.119403 4 H 0.172473 5 C -0.208340 6 H 0.184219 7 C -0.214176 8 H 0.185569 9 C 0.621331 10 C 0.622254 11 O -0.498432 12 O -0.494939 13 O -0.428272 14 O -0.424258 15 C -0.177041 16 H 0.156977 17 H 0.147867 18 H 0.152266 19 C -0.176712 20 H 0.154914 21 H 0.151732 22 H 0.153743 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038229 3 C 0.053070 5 C -0.024122 7 C -0.028608 9 C 0.621331 10 C 0.622254 11 O -0.498432 12 O -0.494939 13 O -0.428272 14 O -0.424258 15 C 0.280069 19 C 0.283678 APT charges: 1 1 C -0.136335 2 H 0.204960 3 C -0.111032 4 H 0.205156 5 C -0.346360 6 H 0.173717 7 C -0.345160 8 H 0.166870 9 C 1.360260 10 C 1.384117 11 O -0.785350 12 O -0.819455 13 O -0.816444 14 O -0.799485 15 C -0.110772 16 H 0.156925 17 H 0.134753 18 H 0.149021 19 C -0.101673 20 H 0.146151 21 H 0.149455 22 H 0.140666 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.068625 3 C 0.094124 5 C -0.172643 7 C -0.178290 9 C 1.360260 10 C 1.384117 11 O -0.785350 12 O -0.819455 13 O -0.816444 14 O -0.799485 15 C 0.329927 19 C 0.334599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0431 Y= 1.3152 Z= -2.3845 Tot= 3.4044 N-N= 4.309388240337D+02 E-N=-7.771767946766D+02 KE=-3.973632502948D+01 Exact polarizability: 91.723 -3.378 70.355 15.149 -5.075 64.982 Approx polarizability: 64.804 -5.602 51.271 16.199 -6.571 52.120 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 --- -1.0171 -0.6961 -0.2373 0.1226 0.2148 0.4730 Low frequencies --- 11.1316 35.4018 48.2567 Diagonal vibrational polarizability: 65.9871530 58.7728180 92.8583618 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 -- 11.1315 35.4018 48.2567 Red. masses -- 5.7356 1.0595 6.1236 Frc consts -- 0.0004 0.0008 0.0084 IR Inten -- 0.4090 0.1498 4.5959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.05 0.00 0.00 0.00 -0.02 -0.08 -0.08 2 1 -0.03 0.06 0.04 0.00 0.00 0.00 -0.04 -0.14 -0.13 3 6 -0.02 0.05 0.08 0.00 0.00 0.00 -0.02 -0.02 -0.01 4 1 -0.03 0.06 0.10 0.00 0.00 0.00 -0.03 -0.01 0.01 5 6 0.01 0.02 0.06 0.00 0.00 0.00 0.00 0.04 0.02 6 1 0.04 0.00 0.08 0.00 0.00 0.00 0.06 0.09 0.02 7 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.05 8 1 0.04 -0.01 0.03 0.00 0.01 0.00 0.06 0.00 -0.09 9 6 0.01 0.02 0.07 0.00 0.00 0.00 -0.04 0.06 0.11 10 6 0.00 0.01 -0.04 0.00 0.01 0.00 -0.05 -0.06 -0.01 11 8 -0.09 0.08 0.24 0.01 0.00 0.00 -0.13 0.13 0.29 12 8 0.13 0.05 -0.13 0.02 0.02 -0.01 -0.22 -0.18 0.08 13 8 0.16 -0.07 -0.16 0.00 0.00 0.00 0.07 -0.02 -0.05 14 8 -0.19 -0.06 0.04 -0.02 -0.01 0.01 0.12 0.06 -0.11 15 6 0.19 -0.08 -0.19 0.01 0.00 -0.03 0.07 -0.02 -0.02 16 1 0.27 -0.13 -0.39 -0.21 0.07 0.49 -0.02 -0.01 0.19 17 1 0.32 -0.14 -0.03 -0.21 0.27 -0.49 -0.02 0.07 -0.19 18 1 0.02 0.00 -0.18 0.46 -0.35 -0.12 0.25 -0.14 -0.04 19 6 -0.20 -0.06 0.01 -0.03 -0.02 0.02 0.20 0.11 -0.18 20 1 -0.36 -0.11 0.04 -0.02 -0.02 0.02 0.08 0.09 -0.16 21 1 -0.17 -0.04 -0.15 -0.03 -0.03 0.03 0.23 0.23 -0.32 22 1 -0.11 -0.04 0.11 -0.04 -0.01 0.02 0.37 0.05 -0.11 4 5 6 A A A Frequencies -- 58.0185 74.6355 92.4826 Red. masses -- 1.1139 4.0424 3.5791 Frc consts -- 0.0022 0.0133 0.0180 IR Inten -- 0.0393 0.1100 0.1747 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.04 0.05 0.00 0.17 0.04 0.11 2 1 -0.01 0.00 -0.02 0.05 0.04 0.01 0.27 0.11 0.26 3 6 0.00 0.00 0.00 0.04 0.04 -0.03 0.16 -0.05 -0.14 4 1 -0.01 0.00 0.00 0.05 0.03 -0.06 0.25 -0.11 -0.30 5 6 0.00 0.01 0.00 0.01 0.06 -0.03 -0.03 -0.01 -0.12 6 1 0.01 0.01 0.00 -0.02 0.06 -0.04 -0.15 0.06 -0.21 7 6 0.00 0.01 -0.01 0.01 0.06 0.00 -0.02 -0.01 0.12 8 1 0.01 0.01 -0.01 0.02 0.04 0.01 -0.12 -0.08 0.22 9 6 0.01 0.01 0.01 0.07 0.03 -0.03 -0.03 -0.01 -0.05 10 6 -0.01 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 0.05 11 8 0.02 0.01 0.02 0.18 0.02 -0.09 -0.05 0.05 0.06 12 8 -0.03 -0.01 0.01 -0.21 -0.12 0.09 0.06 -0.01 -0.02 13 8 0.02 -0.01 0.00 0.02 -0.04 0.04 -0.03 -0.09 -0.07 14 8 0.01 0.02 -0.02 -0.01 0.09 -0.03 -0.08 0.05 0.04 15 6 0.03 -0.02 0.00 0.14 -0.12 0.04 -0.07 -0.08 0.14 16 1 0.03 -0.04 -0.01 0.12 -0.22 0.01 -0.13 -0.10 0.25 17 1 0.05 -0.02 0.02 0.23 -0.08 0.06 -0.18 -0.14 0.12 18 1 0.03 -0.02 0.01 0.16 -0.12 0.04 0.06 0.00 0.20 19 6 -0.05 -0.01 -0.01 -0.22 -0.01 0.01 -0.04 0.10 -0.11 20 1 0.44 0.24 -0.13 -0.56 -0.17 0.09 -0.04 0.22 -0.13 21 1 -0.16 -0.22 0.51 -0.14 -0.06 -0.31 -0.03 0.11 -0.12 22 1 -0.46 -0.06 -0.41 -0.09 0.13 0.29 -0.01 0.01 -0.19 7 8 9 A A A Frequencies -- 136.3056 149.1770 180.9103 Red. masses -- 4.0172 4.0520 5.0069 Frc consts -- 0.0440 0.0531 0.0965 IR Inten -- 7.4930 2.5961 1.3456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.02 0.00 0.14 0.08 0.06 0.10 0.09 2 1 -0.09 0.17 0.02 0.02 0.18 0.11 0.10 0.21 0.20 3 6 -0.05 -0.01 0.05 0.00 0.25 0.12 0.06 0.02 -0.02 4 1 -0.08 -0.04 0.09 0.02 0.43 0.20 0.09 0.02 -0.07 5 6 0.04 -0.08 0.00 -0.03 0.05 -0.01 -0.02 -0.03 -0.05 6 1 0.03 -0.15 0.05 0.02 -0.05 0.08 0.00 0.03 -0.07 7 6 0.03 0.04 -0.02 -0.02 -0.04 -0.03 0.00 -0.03 0.02 8 1 0.01 0.04 -0.01 0.01 -0.13 0.02 -0.06 -0.12 0.11 9 6 0.05 -0.09 -0.04 -0.02 0.06 -0.09 -0.12 0.03 0.03 10 6 0.06 0.06 -0.03 -0.06 -0.06 -0.07 0.08 0.02 -0.09 11 8 -0.06 -0.07 0.06 0.02 0.09 -0.05 -0.14 0.04 0.07 12 8 -0.03 0.01 0.03 -0.05 -0.03 -0.05 0.06 0.00 -0.07 13 8 0.15 -0.08 -0.19 -0.01 -0.06 -0.11 -0.20 0.02 0.14 14 8 0.15 0.11 -0.08 -0.02 -0.15 -0.03 0.25 0.08 -0.16 15 6 -0.15 0.09 0.11 0.01 -0.11 0.15 0.03 -0.12 -0.08 16 1 -0.15 0.25 0.25 -0.07 -0.19 0.24 0.03 -0.25 -0.18 17 1 -0.43 -0.10 0.09 -0.06 -0.16 0.15 0.25 0.03 -0.06 18 1 -0.06 0.23 0.19 0.17 0.00 0.22 -0.02 -0.23 -0.13 19 6 -0.12 -0.04 0.07 0.15 -0.09 0.08 -0.05 -0.11 0.10 20 1 -0.22 -0.16 0.10 0.29 -0.16 0.07 -0.10 -0.29 0.14 21 1 -0.10 -0.21 0.00 0.12 0.03 0.20 -0.04 -0.29 0.08 22 1 -0.22 0.14 0.20 0.16 -0.12 0.06 -0.20 0.14 0.26 10 11 12 A A A Frequencies -- 224.5301 286.3877 288.5167 Red. masses -- 3.8602 5.3608 4.3032 Frc consts -- 0.1147 0.2591 0.2110 IR Inten -- 1.0048 23.2657 17.5312 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.19 0.09 0.01 0.23 -0.04 0.00 0.07 0.00 2 1 0.03 0.42 0.24 -0.08 0.48 0.02 0.02 0.12 0.06 3 6 0.02 -0.08 -0.10 0.02 0.01 0.00 0.00 0.14 0.01 4 1 0.03 -0.25 -0.21 -0.05 -0.06 0.07 0.02 0.31 0.07 5 6 0.01 -0.05 -0.07 0.16 -0.11 -0.07 -0.04 -0.01 -0.09 6 1 -0.07 0.02 -0.13 0.21 -0.15 0.00 -0.02 -0.05 -0.06 7 6 0.00 0.06 0.01 0.15 0.09 -0.15 -0.04 -0.06 -0.07 8 1 -0.02 -0.06 0.10 0.14 0.09 -0.14 -0.07 -0.08 -0.02 9 6 0.07 -0.08 0.06 0.03 -0.05 -0.02 0.01 -0.05 0.00 10 6 -0.09 0.03 -0.10 0.07 0.03 -0.02 0.03 -0.05 0.03 11 8 0.09 -0.05 0.10 -0.24 -0.14 -0.02 0.17 0.07 0.13 12 8 -0.13 -0.04 -0.09 -0.09 0.07 0.16 0.01 0.12 0.15 13 8 0.06 -0.01 0.10 -0.04 0.06 0.06 -0.03 -0.10 0.07 14 8 -0.11 -0.05 -0.06 -0.07 -0.09 0.10 0.08 -0.08 0.05 15 6 -0.05 0.10 -0.09 0.11 -0.05 0.06 -0.16 0.02 -0.12 16 1 0.04 0.25 -0.14 0.06 -0.19 0.05 -0.06 0.22 -0.19 17 1 -0.07 0.10 -0.11 0.22 0.02 0.07 -0.21 0.02 -0.16 18 1 -0.20 0.03 -0.15 0.17 -0.07 0.06 -0.34 -0.05 -0.19 19 6 0.10 0.00 0.11 -0.01 -0.02 -0.12 -0.04 -0.09 -0.18 20 1 0.26 -0.12 0.11 -0.07 0.15 -0.15 -0.20 0.08 -0.19 21 1 0.06 0.16 0.25 0.00 0.00 -0.19 -0.01 -0.21 -0.31 22 1 0.12 -0.01 0.13 0.06 -0.15 -0.22 -0.04 -0.15 -0.23 13 14 15 A A A Frequencies -- 348.8972 403.1368 448.8903 Red. masses -- 4.3300 4.8334 5.3097 Frc consts -- 0.3105 0.4628 0.6304 IR Inten -- 6.1667 4.0688 5.7946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.14 -0.18 0.17 0.05 0.09 -0.03 0.02 2 1 0.00 0.14 0.26 -0.28 0.50 0.14 -0.01 -0.05 -0.10 3 6 -0.04 -0.15 -0.07 -0.17 -0.15 -0.05 0.10 -0.19 0.13 4 1 -0.02 -0.38 -0.24 -0.24 -0.47 -0.14 0.04 -0.47 0.06 5 6 -0.08 0.05 0.06 0.01 0.01 0.00 0.14 0.01 0.22 6 1 -0.13 0.18 -0.04 0.09 0.05 0.00 0.28 0.00 0.27 7 6 -0.11 -0.05 0.09 0.06 0.04 -0.03 0.18 0.10 0.04 8 1 -0.06 -0.18 0.17 0.05 0.05 -0.04 0.32 0.07 -0.02 9 6 -0.01 0.06 0.07 -0.06 0.09 -0.05 -0.10 0.10 0.01 10 6 -0.08 -0.06 -0.05 0.13 -0.01 0.08 0.01 0.05 -0.12 11 8 0.01 0.00 -0.06 0.10 0.16 -0.02 0.06 0.12 -0.05 12 8 -0.04 0.18 0.05 0.11 -0.24 -0.01 -0.11 0.14 0.04 13 8 0.09 0.11 -0.06 -0.06 0.03 -0.07 -0.10 -0.11 -0.07 14 8 0.10 -0.11 -0.06 0.04 -0.03 0.12 -0.06 -0.03 -0.07 15 6 0.14 0.07 0.08 -0.03 -0.01 -0.01 -0.16 -0.12 -0.07 16 1 0.07 -0.04 0.12 -0.05 -0.07 -0.01 -0.13 -0.03 -0.07 17 1 0.14 0.05 0.10 -0.01 -0.01 0.00 -0.21 -0.13 -0.08 18 1 0.24 0.13 0.13 0.01 0.02 0.01 -0.19 -0.10 -0.07 19 6 0.00 -0.16 -0.13 0.01 -0.03 -0.02 0.01 -0.02 -0.02 20 1 -0.10 -0.08 -0.14 -0.05 0.10 -0.03 0.05 -0.06 -0.02 21 1 0.02 -0.24 -0.22 0.02 -0.08 -0.06 0.00 0.04 0.01 22 1 -0.02 -0.15 -0.15 0.02 -0.07 -0.07 0.03 -0.02 -0.01 16 17 18 A A A Frequencies -- 543.6833 609.5174 661.4101 Red. masses -- 5.8418 4.4994 7.1730 Frc consts -- 1.0174 0.9849 1.8488 IR Inten -- 21.0266 8.5722 8.5302 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 -0.06 -0.01 -0.06 0.02 0.01 -0.09 0.06 2 1 0.05 0.03 -0.09 0.00 -0.46 -0.22 0.07 -0.25 0.03 3 6 0.03 0.09 -0.08 -0.01 0.02 0.03 0.00 0.03 -0.02 4 1 0.08 0.02 -0.19 0.01 -0.03 -0.03 0.10 0.32 0.00 5 6 -0.08 0.25 0.08 -0.03 0.03 0.02 -0.14 -0.06 -0.06 6 1 -0.04 0.50 -0.08 -0.34 -0.19 0.01 -0.07 0.10 -0.12 7 6 0.00 0.14 -0.01 0.00 0.24 0.19 -0.03 -0.05 0.01 8 1 0.08 0.17 -0.08 -0.09 0.27 0.18 -0.36 -0.09 0.22 9 6 -0.06 0.12 0.31 0.15 -0.07 -0.22 -0.17 -0.02 0.19 10 6 0.00 0.05 0.04 0.02 0.21 -0.03 0.47 0.27 -0.27 11 8 -0.11 -0.16 -0.14 -0.05 0.03 0.06 0.10 -0.04 0.00 12 8 0.03 -0.09 -0.07 -0.07 -0.05 -0.11 -0.10 -0.07 0.10 13 8 0.11 -0.18 0.03 -0.04 0.01 0.05 -0.01 0.06 -0.08 14 8 0.08 -0.05 0.08 0.07 -0.09 0.07 -0.12 -0.05 0.02 15 6 -0.09 -0.07 -0.03 0.00 0.00 0.00 0.04 0.04 0.01 16 1 0.02 0.22 -0.02 0.00 -0.01 -0.02 -0.04 -0.13 0.04 17 1 -0.22 -0.11 -0.08 0.02 0.02 0.00 0.08 0.03 0.05 18 1 -0.21 -0.11 -0.08 -0.02 -0.02 -0.01 0.13 0.09 0.05 19 6 0.03 -0.08 -0.04 0.05 -0.14 -0.07 0.00 0.00 -0.01 20 1 -0.08 0.08 -0.05 -0.09 0.09 -0.09 0.05 -0.02 -0.01 21 1 0.04 -0.16 -0.11 0.06 -0.24 -0.16 -0.01 0.05 0.03 22 1 0.01 -0.11 -0.09 0.04 -0.19 -0.15 0.03 -0.02 -0.01 19 20 21 A A A Frequencies -- 697.9800 814.6859 843.5485 Red. masses -- 5.7978 4.0226 2.5133 Frc consts -- 1.6642 1.5730 1.0537 IR Inten -- 38.9384 12.1619 46.5984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.08 0.14 0.11 0.05 -0.12 0.01 0.09 -0.01 2 1 -0.07 -0.14 0.16 0.10 0.41 0.10 -0.08 -0.30 -0.36 3 6 -0.14 0.04 -0.09 0.13 -0.05 0.12 0.01 0.07 0.02 4 1 -0.09 -0.11 -0.25 0.11 -0.52 -0.14 0.08 -0.43 -0.38 5 6 0.04 0.17 -0.03 -0.16 0.08 0.19 -0.10 0.09 0.04 6 1 0.02 0.16 -0.04 -0.18 -0.12 0.27 -0.25 0.00 0.00 7 6 0.06 -0.11 0.07 -0.20 -0.12 -0.18 0.05 0.08 0.00 8 1 0.14 -0.26 0.13 -0.24 -0.07 -0.16 0.13 0.07 -0.06 9 6 0.23 0.11 -0.16 0.09 -0.02 -0.14 0.00 -0.10 -0.01 10 6 0.19 -0.07 -0.09 0.09 0.06 -0.05 0.04 -0.09 0.05 11 8 -0.16 0.06 -0.06 -0.04 0.03 0.01 0.04 -0.08 0.06 12 8 0.02 0.02 0.14 -0.01 -0.03 0.00 0.08 -0.02 0.09 13 8 0.08 -0.12 0.15 0.02 -0.02 0.05 -0.06 0.05 -0.05 14 8 -0.10 0.01 -0.11 0.01 0.00 0.06 -0.06 0.01 -0.11 15 6 -0.03 -0.04 -0.01 0.02 0.01 0.01 -0.02 0.00 -0.01 16 1 0.12 0.32 -0.04 0.06 0.11 0.00 -0.11 -0.24 0.01 17 1 -0.14 -0.04 -0.09 -0.02 0.00 -0.01 0.06 0.01 0.04 18 1 -0.22 -0.13 -0.09 -0.03 -0.01 -0.01 0.10 0.07 0.04 19 6 -0.01 0.04 0.01 -0.01 0.04 0.02 0.00 -0.03 -0.03 20 1 0.14 -0.21 0.03 -0.05 0.10 0.01 0.17 -0.30 0.00 21 1 -0.04 0.17 0.12 0.00 -0.02 -0.01 -0.03 0.12 0.08 22 1 0.01 0.08 0.09 -0.02 0.02 0.00 0.02 0.04 0.07 22 23 24 A A A Frequencies -- 872.2062 895.3087 937.1717 Red. masses -- 1.4091 1.8825 2.2662 Frc consts -- 0.6316 0.8891 1.1727 IR Inten -- 47.9432 5.0849 16.5525 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.03 0.03 0.15 -0.04 0.00 0.09 0.10 2 1 -0.06 0.56 0.28 -0.10 -0.34 -0.47 -0.03 -0.41 -0.24 3 6 0.01 -0.08 0.00 0.04 -0.13 0.03 -0.01 -0.11 -0.07 4 1 0.04 0.50 0.30 -0.10 0.25 0.45 0.07 0.49 0.18 5 6 -0.07 0.05 0.03 -0.02 -0.06 -0.02 -0.03 0.10 0.07 6 1 -0.28 0.14 -0.14 -0.20 0.02 -0.13 -0.05 0.23 -0.05 7 6 0.04 0.06 0.02 -0.05 0.02 0.02 0.04 -0.06 -0.08 8 1 0.12 0.21 -0.15 -0.30 -0.06 0.20 0.30 -0.24 -0.07 9 6 0.02 -0.02 -0.02 -0.02 0.05 0.00 0.08 -0.04 -0.03 10 6 0.02 -0.01 0.02 0.01 -0.02 0.03 0.00 -0.04 -0.07 11 8 0.00 -0.01 0.01 -0.02 0.05 -0.04 0.01 -0.04 0.04 12 8 0.02 -0.01 0.03 0.03 -0.01 0.04 -0.03 0.01 -0.03 13 8 -0.01 0.01 -0.01 0.04 -0.04 0.03 -0.03 0.04 -0.02 14 8 -0.02 0.00 -0.05 -0.03 0.01 -0.05 0.04 -0.02 0.07 15 6 -0.01 0.00 0.00 0.04 0.02 0.02 -0.05 -0.03 -0.03 16 1 -0.02 -0.05 0.00 0.10 0.20 0.00 -0.12 -0.22 0.00 17 1 0.01 0.00 0.01 -0.03 0.01 -0.03 0.02 -0.02 0.03 18 1 0.02 0.02 0.01 -0.07 -0.04 -0.03 0.07 0.05 0.03 19 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 -0.02 0.08 0.05 20 1 0.07 -0.14 0.00 0.09 -0.16 0.00 -0.14 0.28 0.02 21 1 -0.01 0.04 0.03 -0.01 0.05 0.04 0.01 -0.06 -0.05 22 1 0.01 0.00 0.02 0.01 0.01 0.03 -0.03 0.02 -0.03 25 26 27 A A A Frequencies -- 968.4062 996.3679 1044.4624 Red. masses -- 3.1282 1.4699 1.0765 Frc consts -- 1.7285 0.8598 0.6919 IR Inten -- 25.6151 6.0904 1.0534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.11 0.00 0.03 0.07 0.00 0.02 0.03 2 1 0.32 -0.03 0.22 0.23 -0.25 0.15 0.38 -0.28 0.27 3 6 0.00 0.03 -0.12 -0.01 -0.03 -0.10 0.00 0.02 0.01 4 1 -0.33 0.00 0.36 0.19 0.33 -0.17 -0.27 -0.25 0.25 5 6 0.19 0.03 0.10 -0.02 -0.02 0.07 0.01 -0.03 -0.01 6 1 0.22 0.12 0.07 0.38 -0.30 0.42 -0.32 0.14 -0.26 7 6 -0.19 -0.05 0.09 -0.04 0.02 -0.05 -0.02 -0.01 -0.02 8 1 -0.28 -0.05 0.16 0.08 0.28 -0.28 0.30 0.25 -0.37 9 6 0.12 0.01 0.03 -0.04 -0.01 -0.03 -0.01 0.00 0.00 10 6 0.03 0.05 0.03 0.00 0.04 0.05 0.01 0.00 -0.01 11 8 0.02 -0.04 0.03 0.00 0.01 0.00 0.00 0.01 -0.01 12 8 0.01 -0.02 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 13 8 -0.02 0.09 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.00 14 8 -0.03 0.02 -0.03 -0.02 0.02 -0.02 0.00 -0.01 0.00 15 6 -0.12 -0.09 -0.05 0.04 0.02 0.02 0.02 0.01 0.01 16 1 -0.21 -0.37 -0.02 0.07 0.13 0.01 0.04 0.08 0.00 17 1 0.02 -0.05 0.03 -0.02 0.01 -0.01 -0.02 0.00 -0.01 18 1 0.08 0.04 0.04 -0.04 -0.02 -0.01 -0.03 -0.01 -0.01 19 6 0.02 -0.05 -0.04 0.01 -0.05 -0.03 0.00 0.01 0.00 20 1 0.09 -0.19 -0.01 0.09 -0.18 -0.01 -0.01 0.00 0.00 21 1 -0.01 0.03 0.04 -0.01 0.05 0.04 0.00 -0.01 0.00 22 1 0.00 0.01 0.03 0.02 0.00 0.03 -0.01 0.02 0.00 28 29 30 A A A Frequencies -- 1066.7802 1067.0661 1080.3941 Red. masses -- 1.2703 1.2953 3.2393 Frc consts -- 0.8517 0.8690 2.2278 IR Inten -- 5.1149 3.8850 12.5290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.04 0.14 2 1 0.05 -0.02 0.04 -0.02 -0.01 -0.01 -0.16 -0.10 -0.09 3 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 0.13 4 1 -0.02 -0.01 0.03 0.03 0.00 -0.03 0.22 -0.04 -0.18 5 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.05 -0.10 6 1 0.00 -0.02 0.02 -0.04 -0.02 -0.01 -0.03 0.23 -0.24 7 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.06 -0.14 8 1 -0.05 0.03 0.01 0.01 0.04 -0.05 -0.15 0.28 -0.25 9 6 0.00 0.00 0.00 0.01 0.01 0.00 0.10 0.07 0.05 10 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 0.09 0.06 11 8 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.03 -0.02 12 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 13 8 0.01 0.00 -0.01 0.05 0.00 -0.03 0.08 0.09 0.05 14 8 0.05 0.00 -0.04 -0.01 0.00 0.01 -0.02 0.09 0.04 15 6 -0.02 0.00 0.02 -0.10 0.01 0.09 -0.11 -0.12 -0.09 16 1 0.00 -0.05 -0.05 -0.01 -0.23 -0.23 -0.19 -0.26 0.06 17 1 0.10 0.11 -0.01 0.50 0.52 -0.05 -0.09 -0.20 0.07 18 1 -0.03 -0.10 -0.04 -0.15 -0.49 -0.19 0.18 0.21 0.12 19 6 -0.11 -0.03 0.06 0.02 0.00 -0.02 0.02 -0.13 -0.06 20 1 0.13 0.28 -0.04 -0.01 -0.08 0.01 0.17 -0.26 -0.03 21 1 -0.07 0.55 -0.03 0.01 -0.10 0.01 -0.03 0.19 0.08 22 1 0.42 -0.56 -0.20 -0.08 0.12 0.05 0.08 -0.05 0.05 31 32 33 A A A Frequencies -- 1093.4120 1105.2094 1117.4103 Red. masses -- 1.6634 3.8525 1.6421 Frc consts -- 1.1717 2.7725 1.2080 IR Inten -- 30.9169 49.7128 29.5701 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 2 1 0.30 -0.12 0.26 -0.28 0.12 -0.25 -0.02 0.02 0.01 3 6 -0.01 -0.03 0.02 0.01 0.02 -0.01 0.00 0.01 0.00 4 1 -0.36 -0.20 0.41 0.06 0.02 -0.07 -0.02 -0.01 0.01 5 6 -0.10 0.08 -0.07 0.08 0.03 0.05 0.01 0.02 0.01 6 1 0.35 0.01 0.18 0.02 0.44 -0.25 0.03 0.18 -0.09 7 6 0.10 0.04 -0.08 -0.03 -0.12 0.03 0.02 0.00 -0.02 8 1 -0.23 -0.23 0.29 0.36 -0.27 -0.05 0.01 -0.18 0.12 9 6 0.01 -0.01 -0.01 -0.01 -0.05 -0.04 -0.01 -0.03 -0.02 10 6 -0.03 0.01 0.02 0.00 0.04 -0.02 -0.02 0.04 0.01 11 8 0.00 -0.02 0.01 0.01 -0.03 0.03 0.01 -0.02 0.02 12 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 -0.02 0.00 -0.03 13 8 -0.02 -0.05 0.00 -0.11 -0.09 -0.05 -0.02 0.04 -0.03 14 8 -0.01 0.04 0.02 -0.07 0.23 0.10 0.07 -0.06 0.07 15 6 0.01 0.07 -0.01 0.10 0.12 0.06 0.03 -0.05 0.04 16 1 -0.09 -0.19 0.00 0.11 0.14 -0.03 0.16 0.29 -0.02 17 1 0.09 0.05 0.06 0.02 0.12 -0.05 -0.10 0.00 -0.10 18 1 0.12 0.07 0.02 -0.12 -0.11 -0.09 -0.21 -0.14 -0.07 19 6 0.02 -0.04 -0.03 0.08 -0.25 -0.04 -0.09 0.06 -0.10 20 1 0.05 -0.10 -0.01 0.06 0.00 -0.04 0.32 -0.52 -0.02 21 1 0.00 0.03 0.04 0.03 0.11 0.03 -0.14 0.38 0.24 22 1 -0.01 0.03 0.04 0.10 -0.17 0.00 0.06 0.17 0.20 34 35 36 A A A Frequencies -- 1121.3723 1147.5446 1162.3138 Red. masses -- 2.1764 1.6728 1.5630 Frc consts -- 1.6124 1.2979 1.2441 IR Inten -- 96.8137 95.5750 10.8110 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.01 0.06 -0.05 -0.01 -0.02 2 1 0.16 -0.06 0.13 -0.10 -0.01 -0.06 0.35 -0.16 0.31 3 6 -0.01 0.00 0.00 0.00 -0.01 0.05 -0.05 0.00 0.02 4 1 -0.11 -0.06 0.11 0.04 -0.03 -0.02 0.29 0.19 -0.35 5 6 -0.05 0.03 -0.01 0.02 0.03 -0.01 0.06 -0.07 0.10 6 1 0.01 -0.05 0.05 0.42 0.54 -0.16 -0.38 0.09 -0.20 7 6 0.05 0.03 -0.04 -0.02 -0.03 -0.03 0.04 0.07 -0.11 8 1 -0.09 -0.14 0.14 -0.40 0.36 -0.07 -0.36 -0.20 0.30 9 6 -0.03 -0.03 -0.01 0.06 -0.02 -0.01 0.04 0.03 0.02 10 6 0.00 -0.03 -0.01 -0.01 0.06 0.07 -0.02 -0.03 0.00 11 8 0.02 -0.02 0.02 0.01 -0.03 0.02 0.00 0.01 -0.01 12 8 0.01 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 13 8 0.03 0.15 -0.03 -0.08 -0.02 -0.05 -0.04 -0.03 -0.02 14 8 -0.05 0.07 -0.01 -0.01 -0.07 -0.09 0.00 0.01 0.00 15 6 -0.01 -0.18 0.06 0.05 0.03 0.03 0.02 0.03 0.00 16 1 0.27 0.51 -0.02 0.08 0.10 -0.03 -0.01 -0.04 -0.01 17 1 -0.21 -0.07 -0.18 -0.07 0.03 -0.07 -0.01 0.01 -0.01 18 1 -0.37 -0.25 -0.09 -0.14 -0.09 -0.06 -0.01 -0.01 -0.02 19 6 0.06 -0.07 0.04 0.01 0.05 0.04 0.01 -0.01 0.00 20 1 -0.16 0.26 0.00 -0.10 0.09 0.02 -0.02 0.02 0.00 21 1 0.08 -0.18 -0.11 0.04 -0.18 -0.12 0.01 -0.02 -0.01 22 1 -0.02 -0.10 -0.09 -0.05 -0.05 -0.11 -0.02 0.00 -0.01 37 38 39 A A A Frequencies -- 1198.1328 1210.7634 1237.6064 Red. masses -- 2.0459 3.1882 1.0578 Frc consts -- 1.7304 2.7537 0.9546 IR Inten -- 54.8172 139.0036 42.7195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.13 0.03 -0.07 0.11 0.00 0.00 0.00 2 1 0.35 -0.14 0.22 -0.29 0.11 -0.17 0.00 0.00 0.00 3 6 -0.03 -0.05 0.11 0.02 0.11 -0.16 0.00 0.00 0.00 4 1 0.28 0.14 -0.24 -0.29 -0.14 0.19 0.00 0.00 0.00 5 6 -0.01 0.02 -0.03 0.04 -0.05 0.18 0.00 0.00 0.00 6 1 0.39 0.50 -0.16 -0.11 0.38 -0.23 0.01 0.01 0.00 7 6 0.00 -0.02 0.08 0.05 0.02 -0.11 0.00 0.00 0.00 8 1 0.23 -0.13 0.03 -0.28 -0.04 0.15 -0.02 0.02 0.00 9 6 -0.12 -0.07 -0.10 -0.19 -0.09 -0.13 0.00 0.00 0.00 10 6 0.00 0.02 0.00 -0.02 0.04 0.05 0.00 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.09 0.01 0.06 0.11 0.00 0.08 0.00 0.00 0.00 14 8 0.00 -0.01 -0.01 -0.01 -0.01 -0.03 -0.01 0.00 0.00 15 6 -0.04 -0.02 -0.02 -0.05 -0.01 -0.04 -0.01 0.01 0.01 16 1 -0.02 0.03 0.04 -0.02 0.10 0.07 0.08 -0.01 -0.17 17 1 0.15 0.00 0.10 0.26 -0.03 0.23 -0.09 -0.03 -0.03 18 1 0.16 0.05 0.05 0.29 0.02 0.06 0.14 -0.04 0.01 19 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.05 -0.03 0.02 20 1 0.00 0.02 0.00 0.00 0.00 0.00 0.63 0.28 -0.14 21 1 0.00 -0.03 -0.01 0.02 -0.06 -0.06 0.10 -0.10 -0.49 22 1 0.02 -0.01 0.00 -0.02 -0.02 -0.04 -0.01 0.25 0.34 40 41 42 A A A Frequencies -- 1237.8024 1244.3709 1247.9627 Red. masses -- 1.0570 1.0979 1.0983 Frc consts -- 0.9542 1.0016 1.0078 IR Inten -- 20.7776 9.8424 44.7425 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 0.01 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 4 1 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 5 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.02 -0.02 6 1 0.00 0.00 0.00 -0.07 -0.07 0.01 -0.04 -0.08 0.03 7 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 8 1 -0.01 0.01 0.00 0.11 -0.13 0.03 -0.01 0.02 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 0.02 10 6 0.00 0.00 0.00 0.00 0.04 0.03 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.01 -0.02 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.03 -0.02 -0.05 0.00 0.00 0.00 -0.04 0.04 -0.03 16 1 -0.28 0.05 0.64 0.00 -0.01 -0.01 0.04 0.33 0.12 17 1 0.34 0.08 0.15 -0.01 0.01 -0.02 0.17 -0.39 0.55 18 1 -0.53 0.10 -0.07 -0.01 0.02 0.01 0.29 -0.50 -0.20 19 6 -0.01 -0.01 0.01 0.02 0.00 0.06 0.00 0.00 0.00 20 1 0.17 0.07 -0.04 0.08 -0.33 0.08 -0.01 -0.02 0.00 21 1 0.03 -0.02 -0.13 0.12 0.32 -0.50 0.00 0.01 0.00 22 1 0.00 0.07 0.09 -0.51 -0.03 -0.45 -0.01 0.00 -0.02 43 44 45 A A A Frequencies -- 1266.8453 1278.2196 1319.2631 Red. masses -- 2.7191 1.7045 5.4343 Frc consts -- 2.5711 1.6408 5.5726 IR Inten -- 123.9096 87.4776 26.8667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 -0.03 0.04 -0.03 0.06 -0.09 0.14 2 1 0.02 -0.01 0.02 0.05 -0.03 0.02 -0.10 0.01 0.05 3 6 -0.02 -0.04 0.02 -0.01 -0.01 0.00 -0.04 -0.10 0.13 4 1 0.04 0.04 -0.03 0.02 0.02 -0.03 0.09 0.02 0.04 5 6 0.09 0.15 -0.04 0.04 0.09 0.00 0.27 0.25 -0.15 6 1 -0.50 -0.45 0.06 -0.17 -0.13 0.03 -0.13 -0.21 -0.01 7 6 0.08 -0.16 -0.03 0.10 -0.11 0.06 -0.27 0.21 -0.13 8 1 0.06 -0.21 0.08 -0.60 0.61 -0.10 -0.01 -0.12 -0.01 9 6 -0.07 -0.02 0.01 -0.06 -0.03 -0.02 -0.13 -0.06 -0.04 10 6 -0.03 0.20 0.16 0.00 -0.07 -0.07 0.03 -0.09 -0.07 11 8 0.01 -0.02 0.00 0.01 -0.02 0.01 0.02 -0.05 0.03 12 8 -0.01 0.00 -0.01 -0.03 0.02 -0.02 0.04 -0.03 0.04 13 8 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.03 0.00 14 8 -0.03 -0.03 -0.08 0.02 0.02 0.05 0.01 -0.01 0.00 15 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 16 1 0.01 -0.01 0.00 0.02 0.03 -0.01 0.10 0.26 -0.01 17 1 -0.01 0.04 -0.06 0.03 0.04 -0.03 0.23 0.19 -0.04 18 1 -0.01 0.08 0.04 0.02 0.06 0.03 0.19 0.25 0.16 19 6 -0.02 0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.03 0.00 20 1 0.08 0.00 -0.02 -0.05 0.03 0.00 -0.14 0.23 -0.02 21 1 -0.01 -0.43 0.03 0.00 0.27 0.02 -0.02 0.27 0.09 22 1 0.31 -0.15 0.07 -0.18 0.13 0.01 -0.15 0.17 0.09 46 47 48 A A A Frequencies -- 1334.2463 1337.6584 1717.4914 Red. masses -- 1.2132 1.3522 7.0377 Frc consts -- 1.2725 1.4256 12.2312 IR Inten -- 40.8959 111.6305 2.4567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.52 0.03 -0.04 2 1 -0.01 0.00 0.00 0.00 0.00 0.01 0.27 0.20 -0.33 3 6 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.52 -0.01 0.02 4 1 0.00 0.00 0.01 0.01 0.00 0.00 -0.32 0.18 -0.30 5 6 0.02 0.02 0.00 0.03 0.03 -0.01 -0.01 -0.04 0.04 6 1 -0.02 0.00 -0.02 0.01 0.00 -0.01 -0.04 0.07 -0.02 7 6 -0.01 0.01 -0.01 -0.03 0.03 0.00 0.02 -0.04 0.04 8 1 0.02 -0.04 0.01 -0.11 0.11 -0.03 0.04 0.07 -0.02 9 6 -0.05 -0.02 -0.02 -0.04 -0.02 -0.02 0.01 -0.03 0.01 10 6 0.00 0.02 0.01 0.01 -0.07 -0.06 0.02 -0.01 0.02 11 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.01 12 8 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.02 13 8 0.05 0.03 0.02 0.02 0.01 0.01 0.00 0.00 0.00 14 8 0.00 -0.02 -0.02 0.00 0.05 0.05 0.00 0.00 0.00 15 6 0.05 0.06 0.01 0.02 0.02 0.01 0.00 0.00 0.00 16 1 -0.16 -0.50 0.01 -0.06 -0.20 0.00 0.00 0.00 0.00 17 1 -0.42 -0.32 0.04 -0.16 -0.12 0.01 0.00 0.00 0.00 18 1 -0.31 -0.36 -0.24 -0.12 -0.14 -0.09 0.00 0.00 0.00 19 6 0.01 -0.03 -0.01 -0.03 0.07 0.02 0.00 0.00 0.00 20 1 -0.11 0.19 -0.03 0.25 -0.47 0.08 0.00 0.00 0.00 21 1 -0.02 0.21 0.07 0.04 -0.49 -0.17 0.00 0.00 0.00 22 1 -0.12 0.15 0.09 0.29 -0.36 -0.22 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1808.0425 1821.1737 2671.5792 Red. masses -- 12.7086 12.5898 1.0910 Frc consts -- 24.4773 24.6020 4.5880 IR Inten -- 140.4396 669.0247 69.1339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.00 0.01 0.04 0.02 -0.04 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.00 -0.04 0.01 -0.04 0.00 0.00 0.00 5 6 -0.02 -0.05 0.00 -0.02 -0.08 0.00 0.00 0.00 0.00 6 1 -0.05 0.00 0.03 -0.11 0.00 0.03 0.00 0.00 0.00 7 6 -0.04 0.06 0.00 0.03 -0.05 0.01 0.00 0.00 0.00 8 1 0.06 -0.10 -0.01 0.01 0.07 -0.01 0.00 0.00 0.00 9 6 -0.10 0.41 -0.20 -0.13 0.58 -0.29 0.00 0.00 0.00 10 6 0.44 -0.27 0.42 -0.30 0.21 -0.29 0.00 0.00 0.00 11 8 0.08 -0.26 0.14 0.11 -0.36 0.20 0.00 0.00 0.00 12 8 -0.28 0.16 -0.29 0.20 -0.11 0.20 0.00 0.00 0.00 13 8 0.01 -0.01 0.01 0.01 -0.02 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 0.00 0.00 0.02 -0.01 0.00 0.00 -0.01 16 1 -0.03 -0.06 0.00 -0.05 -0.09 -0.01 0.00 0.00 -0.01 17 1 -0.03 -0.01 -0.02 -0.04 -0.01 -0.02 -0.02 0.04 0.03 18 1 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.01 -0.02 0.04 19 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.08 0.04 -0.02 20 1 -0.04 0.09 0.00 0.04 -0.06 0.00 0.04 0.02 0.00 21 1 -0.02 0.02 0.05 0.01 -0.02 -0.04 -0.69 0.01 -0.17 22 1 0.00 0.02 0.04 0.00 -0.03 -0.03 -0.30 -0.48 0.40 52 53 54 A A A Frequencies -- 2673.2721 2689.4172 2689.7398 Red. masses -- 1.0909 1.0876 1.0887 Frc consts -- 4.5931 4.6350 4.6407 IR Inten -- 55.0056 27.1017 93.2686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.01 6 1 0.00 0.01 0.01 -0.10 0.15 0.23 -0.08 0.12 0.18 7 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.01 8 1 0.00 0.00 0.00 -0.10 -0.14 -0.20 -0.10 -0.13 -0.18 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 -0.03 0.01 0.08 -0.06 0.05 -0.02 0.02 -0.02 0.01 16 1 -0.06 0.02 0.02 0.60 -0.20 0.29 -0.18 0.06 -0.09 17 1 0.30 -0.43 -0.36 0.20 -0.29 -0.31 -0.06 0.08 0.09 18 1 0.12 0.34 -0.67 -0.09 -0.13 0.31 0.03 0.04 -0.10 19 6 0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.07 20 1 0.00 0.00 0.01 -0.01 -0.02 -0.09 -0.08 -0.14 -0.65 21 1 -0.05 0.00 -0.01 -0.07 0.00 -0.01 -0.41 -0.01 -0.06 22 1 -0.03 -0.04 0.03 0.03 0.04 -0.02 0.22 0.29 -0.21 55 56 57 A A A Frequencies -- 2689.9359 2701.7304 2755.6509 Red. masses -- 1.0729 1.0662 1.0223 Frc consts -- 4.5738 4.5853 4.5737 IR Inten -- 58.9223 196.8206 21.4817 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 -0.01 -0.01 0.01 -0.01 -0.01 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 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 0.01 5 6 0.02 -0.02 -0.03 0.02 -0.03 -0.04 0.00 0.00 0.00 6 1 -0.21 0.31 0.48 -0.25 0.35 0.55 0.00 0.00 0.00 7 6 0.02 0.02 0.03 -0.02 -0.03 -0.04 0.00 0.00 0.00 8 1 -0.24 -0.32 -0.45 0.28 0.38 0.53 0.00 0.00 0.01 9 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.01 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 0.02 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 16 1 -0.20 0.07 -0.10 0.00 0.00 0.00 0.12 -0.04 0.06 17 1 -0.07 0.10 0.11 -0.01 0.02 0.02 -0.06 0.08 0.07 18 1 0.03 0.04 -0.10 0.00 0.00 -0.01 0.02 0.05 -0.10 19 6 -0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 0.03 0.01 20 1 0.04 0.06 0.30 0.00 0.00 0.00 -0.09 -0.11 -0.62 21 1 0.19 0.01 0.03 -0.01 0.00 0.00 0.50 0.02 0.12 22 1 -0.10 -0.13 0.09 0.01 0.01 -0.01 -0.25 -0.35 0.30 58 59 60 A A A Frequencies -- 2756.6669 2784.3275 2798.3810 Red. masses -- 1.0222 1.0773 1.1029 Frc consts -- 4.5766 4.9208 5.0886 IR Inten -- 29.0901 151.0983 97.9239 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.02 0.03 -0.05 -0.02 0.04 2 1 0.01 0.00 -0.01 0.45 0.25 -0.40 0.52 0.29 -0.46 3 6 0.00 0.00 0.00 -0.05 0.02 -0.03 0.05 -0.02 0.03 4 1 -0.01 0.00 -0.01 0.59 -0.24 0.40 -0.51 0.21 -0.35 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 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 0.53 -0.20 0.25 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 -0.26 0.35 0.33 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 0.21 -0.46 0.00 0.00 0.00 0.00 0.00 0.01 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.03 0.14 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 -0.11 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.06 0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 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 -- 1365.364142393.563422985.66436 X 0.99996 0.00569 -0.00645 Y -0.00542 0.99912 0.04149 Z 0.00668 -0.04145 0.99912 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06344 0.03619 0.02901 Rotational constants (GHZ): 1.32180 0.75400 0.60447 Zero-point vibrational energy 413329.0 (Joules/Mol) 98.78800 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.02 50.94 69.43 83.48 107.38 (Kelvin) 133.06 196.11 214.63 260.29 323.05 412.05 415.11 501.98 580.02 645.85 782.24 876.96 951.62 1004.24 1172.15 1213.68 1254.91 1288.15 1348.38 1393.32 1433.55 1502.75 1534.86 1535.27 1554.44 1573.17 1590.15 1607.70 1613.40 1651.06 1672.31 1723.84 1742.02 1780.64 1780.92 1790.37 1795.54 1822.71 1839.07 1898.12 1919.68 1924.59 2471.08 2601.37 2620.26 3843.80 3846.24 3869.47 3869.93 3870.21 3887.18 3964.76 3966.22 4006.02 4026.24 Zero-point correction= 0.157429 (Hartree/Particle) Thermal correction to Energy= 0.170842 Thermal correction to Enthalpy= 0.171786 Thermal correction to Gibbs Free Energy= 0.114001 Sum of electronic and zero-point Energies= -0.048152 Sum of electronic and thermal Energies= -0.034739 Sum of electronic and thermal Enthalpies= -0.033794 Sum of electronic and thermal Free Energies= -0.091579 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.205 45.238 121.619 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.657 Vibrational 105.427 39.277 49.661 Vibration 1 0.593 1.987 7.798 Vibration 2 0.594 1.982 5.501 Vibration 3 0.595 1.978 4.888 Vibration 4 0.596 1.974 4.523 Vibration 5 0.599 1.966 4.027 Vibration 6 0.602 1.955 3.607 Vibration 7 0.614 1.917 2.855 Vibration 8 0.618 1.904 2.683 Vibration 9 0.630 1.866 2.319 Vibration 10 0.649 1.804 1.922 Vibration 11 0.684 1.699 1.495 Vibration 12 0.685 1.695 1.483 Vibration 13 0.726 1.578 1.171 Vibration 14 0.769 1.463 0.951 Vibration 15 0.808 1.363 0.799 Vibration 16 0.899 1.154 0.557 Vibration 17 0.968 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.365794D-52 -52.436763 -120.740109 Total V=0 0.944613D+20 19.975254 45.994722 Vib (Bot) 0.375295D-66 -66.425627 -152.950659 Vib (Bot) 1 0.186138D+02 1.269836 2.923906 Vib (Bot) 2 0.584640D+01 0.766889 1.765826 Vib (Bot) 3 0.428453D+01 0.631903 1.455012 Vib (Bot) 4 0.356006D+01 0.551458 1.269779 Vib (Bot) 5 0.276154D+01 0.441152 1.015789 Vib (Bot) 6 0.222220D+01 0.346784 0.798499 Vib (Bot) 7 0.149323D+01 0.174127 0.400942 Vib (Bot) 8 0.135957D+01 0.133403 0.307171 Vib (Bot) 9 0.110987D+01 0.045273 0.104246 Vib (Bot) 10 0.879280D+00 -0.055873 -0.128652 Vib (Bot) 11 0.669052D+00 -0.174540 -0.401894 Vib (Bot) 12 0.663351D+00 -0.178257 -0.410452 Vib (Bot) 13 0.529186D+00 -0.276392 -0.636415 Vib (Bot) 14 0.441106D+00 -0.355457 -0.818469 Vib (Bot) 15 0.382369D+00 -0.417518 -0.961370 Vib (Bot) 16 0.290394D+00 -0.537012 -1.236516 Vib (Bot) 17 0.242579D+00 -0.615146 -1.416427 Vib (V=0) 0.969148D+06 5.986390 13.784172 Vib (V=0) 1 0.191206D+02 1.281501 2.950764 Vib (V=0) 2 0.636774D+01 0.803986 1.851245 Vib (V=0) 3 0.481361D+01 0.682471 1.571447 Vib (V=0) 4 0.409501D+01 0.612254 1.409768 Vib (V=0) 5 0.330644D+01 0.519361 1.195873 Vib (V=0) 6 0.277776D+01 0.443695 1.021645 Vib (V=0) 7 0.207472D+01 0.316959 0.729825 Vib (V=0) 8 0.194860D+01 0.289723 0.667111 Vib (V=0) 9 0.171730D+01 0.234846 0.540753 Vib (V=0) 10 0.151150D+01 0.179408 0.413103 Vib (V=0) 11 0.133524D+01 0.125560 0.289113 Vib (V=0) 12 0.133068D+01 0.124075 0.285692 Vib (V=0) 13 0.122804D+01 0.089211 0.205417 Vib (V=0) 14 0.116676D+01 0.066983 0.154235 Vib (V=0) 15 0.112945D+01 0.052867 0.121730 Vib (V=0) 16 0.107821D+01 0.032704 0.075304 Vib (V=0) 17 0.105574D+01 0.023556 0.054240 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.111818D+07 6.048514 13.927217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013661 -0.000005409 -0.000008136 2 1 -0.000001328 0.000000624 0.000001514 3 6 -0.000013121 0.000001917 0.000004761 4 1 0.000003356 -0.000000303 -0.000000904 5 6 0.000009441 0.000000275 -0.000006788 6 1 -0.000001230 -0.000001483 0.000002382 7 6 -0.000011095 0.000004846 0.000006947 8 1 0.000000937 -0.000000485 -0.000000483 9 6 -0.000002738 -0.000000090 -0.000000205 10 6 0.000000525 -0.000001733 0.000001430 11 8 0.000000467 -0.000002315 -0.000001109 12 8 0.000000157 0.000001135 -0.000001025 13 8 -0.000002816 0.000000169 -0.000000661 14 8 -0.000000538 0.000001951 -0.000001295 15 6 0.000002936 0.000001037 0.000002620 16 1 0.000000243 0.000001078 0.000000782 17 1 0.000000372 0.000000281 -0.000000926 18 1 0.000000217 -0.000000359 0.000000523 19 6 0.000000288 -0.000000668 0.000001786 20 1 0.000000040 0.000000033 -0.000000731 21 1 0.000000273 -0.000000225 -0.000000210 22 1 -0.000000046 -0.000000275 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013661 RMS 0.000003690 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008851 RMS 0.000001572 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 --- 0.00017 0.00021 0.00053 0.00208 0.00600 Eigenvalues --- 0.01018 0.01277 0.01462 0.01564 0.02951 Eigenvalues --- 0.03230 0.03554 0.03724 0.03988 0.04188 Eigenvalues --- 0.04972 0.05157 0.06009 0.06014 0.06039 Eigenvalues --- 0.06047 0.06153 0.07865 0.07948 0.08457 Eigenvalues --- 0.11362 0.11408 0.13429 0.13803 0.14281 Eigenvalues --- 0.14282 0.14868 0.14877 0.16399 0.17114 Eigenvalues --- 0.17653 0.21327 0.21595 0.22010 0.23172 Eigenvalues --- 0.25742 0.25873 0.25887 0.26074 0.26301 Eigenvalues --- 0.26320 0.27670 0.27714 0.27746 0.28702 Eigenvalues --- 0.33061 0.36386 0.36794 0.39798 0.42220 Eigenvalues --- 0.50359 0.50670 0.63226 0.91886 0.92340 Angle between quadratic step and forces= 80.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017032 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01082 0.00000 0.00000 0.00001 0.00001 2.01083 R2 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R3 2.88753 -0.00001 0.00000 -0.00005 -0.00005 2.88748 R4 2.01219 0.00000 0.00000 -0.00001 -0.00001 2.01218 R5 2.88810 0.00000 0.00000 0.00003 0.00003 2.88814 R6 2.10279 0.00000 0.00000 -0.00002 -0.00002 2.10277 R7 2.98494 0.00000 0.00000 0.00001 0.00001 2.98495 R8 2.84222 0.00000 0.00000 0.00000 0.00000 2.84222 R9 2.10374 0.00000 0.00000 0.00001 0.00001 2.10374 R10 2.84829 0.00000 0.00000 0.00001 0.00001 2.84830 R11 2.28013 0.00000 0.00000 0.00000 0.00000 2.28014 R12 2.60258 0.00000 0.00000 0.00000 0.00000 2.60258 R13 2.28048 0.00000 0.00000 0.00000 0.00000 2.28048 R14 2.59735 0.00000 0.00000 0.00000 0.00000 2.59734 R15 2.74715 0.00000 0.00000 0.00001 0.00001 2.74717 R16 2.74950 0.00000 0.00000 0.00001 0.00001 2.74950 R17 2.06916 0.00000 0.00000 0.00000 0.00000 2.06917 R18 2.06791 0.00000 0.00000 0.00000 0.00000 2.06791 R19 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 R20 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 R21 2.06915 0.00000 0.00000 0.00000 0.00000 2.06915 R22 2.07018 0.00000 0.00000 0.00000 0.00000 2.07018 A1 2.39397 0.00000 0.00000 -0.00004 -0.00004 2.39393 A2 2.23976 0.00000 0.00000 0.00002 0.00002 2.23978 A3 1.64944 0.00000 0.00000 0.00002 0.00002 1.64946 A4 2.40201 0.00000 0.00000 0.00006 0.00006 2.40206 A5 1.64785 0.00000 0.00000 -0.00002 -0.00002 1.64784 A6 2.23328 0.00000 0.00000 -0.00004 -0.00004 2.23324 A7 1.98963 0.00000 0.00000 0.00001 0.00001 1.98964 A8 1.49343 0.00000 0.00000 -0.00002 -0.00002 1.49341 A9 2.04297 0.00000 0.00000 -0.00001 -0.00001 2.04296 A10 1.96397 0.00000 0.00000 0.00001 0.00001 1.96397 A11 1.89034 0.00000 0.00000 0.00002 0.00002 1.89036 A12 2.06199 0.00000 0.00000 -0.00001 -0.00001 2.06197 A13 1.49246 0.00000 0.00000 0.00001 0.00001 1.49247 A14 1.99166 0.00000 0.00000 0.00001 0.00001 1.99167 A15 2.04455 0.00000 0.00000 0.00003 0.00003 2.04458 A16 1.95945 0.00000 0.00000 -0.00001 -0.00001 1.95943 A17 2.07019 0.00000 0.00000 -0.00001 -0.00001 2.07018 A18 1.88527 0.00000 0.00000 -0.00002 -0.00002 1.88525 A19 2.25613 0.00000 0.00000 -0.00001 -0.00001 2.25612 A20 1.89509 0.00000 0.00000 0.00001 0.00001 1.89510 A21 2.13025 0.00000 0.00000 0.00000 0.00000 2.13026 A22 2.21167 0.00000 0.00000 -0.00001 -0.00001 2.21166 A23 1.93336 0.00000 0.00000 0.00000 0.00000 1.93336 A24 2.13705 0.00000 0.00000 0.00001 0.00001 2.13706 A25 2.03425 0.00000 0.00000 0.00000 0.00000 2.03425 A26 2.03022 0.00000 0.00000 0.00000 0.00000 2.03022 A27 1.79039 0.00000 0.00000 -0.00001 -0.00001 1.79038 A28 1.89781 0.00000 0.00000 0.00003 0.00003 1.89784 A29 1.92525 0.00000 0.00000 -0.00002 -0.00002 1.92523 A30 1.95477 0.00000 0.00000 0.00000 0.00000 1.95478 A31 1.95615 0.00000 0.00000 0.00001 0.00001 1.95615 A32 1.93383 0.00000 0.00000 -0.00001 -0.00001 1.93382 A33 1.79044 0.00000 0.00000 0.00000 0.00000 1.79044 A34 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A35 1.89261 0.00000 0.00000 -0.00001 -0.00001 1.89261 A36 1.95814 0.00000 0.00000 0.00000 0.00000 1.95814 A37 1.95666 0.00000 0.00000 0.00001 0.00001 1.95667 A38 1.93469 0.00000 0.00000 -0.00001 -0.00001 1.93469 D1 0.00615 0.00000 0.00000 -0.00001 -0.00001 0.00614 D2 3.13689 0.00000 0.00000 -0.00003 -0.00003 3.13686 D3 -3.12987 0.00000 0.00000 0.00001 0.00001 -3.12986 D4 0.00087 0.00000 0.00000 -0.00001 -0.00001 0.00086 D5 -3.13761 0.00000 0.00000 0.00003 0.00003 -3.13758 D6 1.18357 0.00000 0.00000 0.00003 0.00003 1.18360 D7 -1.04370 0.00000 0.00000 0.00002 0.00002 -1.04367 D8 -0.00084 0.00000 0.00000 0.00001 0.00001 -0.00083 D9 -1.96285 0.00000 0.00000 0.00002 0.00002 -1.96283 D10 2.09307 0.00000 0.00000 0.00001 0.00001 2.09308 D11 1.96637 0.00000 0.00000 0.00001 0.00001 1.96638 D12 -0.00084 0.00000 0.00000 0.00001 0.00001 -0.00083 D13 -2.08559 0.00000 0.00000 0.00004 0.00004 -2.08556 D14 -1.18450 0.00000 0.00000 0.00000 0.00000 -1.18450 D15 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D16 1.04672 0.00000 0.00000 0.00002 0.00002 1.04675 D17 0.00074 0.00000 0.00000 -0.00001 -0.00001 0.00073 D18 1.99475 0.00000 0.00000 0.00001 0.00001 1.99475 D19 -2.06898 0.00000 0.00000 -0.00004 -0.00004 -2.06903 D20 -1.99192 0.00000 0.00000 -0.00001 -0.00001 -1.99193 D21 0.00209 0.00000 0.00000 0.00001 0.00001 0.00210 D22 2.22154 0.00000 0.00000 -0.00004 -0.00004 2.22150 D23 2.06750 0.00000 0.00000 -0.00003 -0.00003 2.06747 D24 -2.22168 0.00000 0.00000 -0.00002 -0.00002 -2.22169 D25 -0.00222 0.00000 0.00000 -0.00007 -0.00007 -0.00229 D26 2.49678 0.00000 0.00000 0.00006 0.00006 2.49683 D27 -0.70763 0.00000 0.00000 0.00007 0.00007 -0.70756 D28 -1.50803 0.00000 0.00000 0.00007 0.00007 -1.50796 D29 1.57075 0.00000 0.00000 0.00008 0.00008 1.57083 D30 0.75032 0.00000 0.00000 0.00009 0.00009 0.75041 D31 -2.45408 0.00000 0.00000 0.00010 0.00010 -2.45398 D32 2.50807 0.00000 0.00000 0.00006 0.00006 2.50813 D33 -0.58385 0.00000 0.00000 0.00004 0.00004 -0.58381 D34 -2.02382 0.00000 0.00000 0.00008 0.00008 -2.02374 D35 1.16744 0.00000 0.00000 0.00006 0.00006 1.16750 D36 0.23028 0.00000 0.00000 0.00003 0.00003 0.23031 D37 -2.86165 0.00000 0.00000 0.00002 0.00002 -2.86163 D38 -3.12143 0.00000 0.00000 0.00004 0.00004 -3.12139 D39 -0.03721 0.00000 0.00000 0.00005 0.00005 -0.03716 D40 -3.07859 0.00000 0.00000 0.00001 0.00001 -3.07858 D41 0.11017 0.00000 0.00000 -0.00001 -0.00001 0.11017 D42 2.93850 0.00000 0.00000 0.00042 0.00042 2.93892 D43 -1.27209 0.00000 0.00000 0.00044 0.00044 -1.27165 D44 0.85186 0.00000 0.00000 0.00043 0.00043 0.85229 D45 -2.94189 0.00000 0.00000 0.00007 0.00007 -2.94182 D46 -0.85291 0.00000 0.00000 0.00007 0.00007 -0.85283 D47 1.26878 0.00000 0.00000 0.00007 0.00007 1.26885 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000809 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-1.033685D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0641 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3419 -DE/DX = 0.0 ! ! R3 R(1,7) 1.528 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0648 -DE/DX = 0.0 ! ! R5 R(3,5) 1.5283 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1127 -DE/DX = 0.0 ! ! R7 R(5,7) 1.5796 -DE/DX = 0.0 ! ! R8 R(5,9) 1.504 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1133 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5073 -DE/DX = 0.0 ! ! R11 R(9,11) 1.2066 -DE/DX = 0.0 ! ! R12 R(9,13) 1.3772 -DE/DX = 0.0 ! ! R13 R(10,12) 1.2068 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3745 -DE/DX = 0.0 ! ! R15 R(13,15) 1.4537 -DE/DX = 0.0 ! ! R16 R(14,19) 1.455 -DE/DX = 0.0 ! ! R17 R(15,16) 1.095 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0943 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0952 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0943 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0949 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,3) 137.1642 -DE/DX = 0.0 ! ! A2 A(2,1,7) 128.329 -DE/DX = 0.0 ! ! A3 A(3,1,7) 94.5061 -DE/DX = 0.0 ! ! A4 A(1,3,4) 137.6247 -DE/DX = 0.0 ! ! A5 A(1,3,5) 94.4149 -DE/DX = 0.0 ! ! A6 A(4,3,5) 127.9574 -DE/DX = 0.0 ! ! A7 A(3,5,6) 113.9974 -DE/DX = 0.0 ! ! A8 A(3,5,7) 85.5671 -DE/DX = 0.0 ! ! A9 A(3,5,9) 117.0534 -DE/DX = 0.0 ! ! A10 A(6,5,7) 112.5269 -DE/DX = 0.0 ! ! A11 A(6,5,9) 108.3087 -DE/DX = 0.0 ! ! A12 A(7,5,9) 118.1432 -DE/DX = 0.0 ! ! A13 A(1,7,5) 85.5118 -DE/DX = 0.0 ! ! A14 A(1,7,8) 114.1137 -DE/DX = 0.0 ! ! A15 A(1,7,10) 117.1444 -DE/DX = 0.0 ! ! A16 A(5,7,8) 112.268 -DE/DX = 0.0 ! ! A17 A(5,7,10) 118.6133 -DE/DX = 0.0 ! ! A18 A(8,7,10) 108.0179 -DE/DX = 0.0 ! ! A19 A(5,9,11) 129.2668 -DE/DX = 0.0 ! ! A20 A(5,9,13) 108.5808 -DE/DX = 0.0 ! ! A21 A(11,9,13) 122.0545 -DE/DX = 0.0 ! ! A22 A(7,10,12) 126.7196 -DE/DX = 0.0 ! ! A23 A(7,10,14) 110.7736 -DE/DX = 0.0 ! ! A24 A(12,10,14) 122.444 -DE/DX = 0.0 ! ! A25 A(9,13,15) 116.5539 -DE/DX = 0.0 ! ! A26 A(10,14,19) 116.3229 -DE/DX = 0.0 ! ! A27 A(13,15,16) 102.5818 -DE/DX = 0.0 ! ! A28 A(13,15,17) 108.7365 -DE/DX = 0.0 ! ! A29 A(13,15,18) 110.3089 -DE/DX = 0.0 ! ! A30 A(16,15,17) 112.0002 -DE/DX = 0.0 ! ! A31 A(16,15,18) 112.0789 -DE/DX = 0.0 ! ! A32 A(17,15,18) 110.8004 -DE/DX = 0.0 ! ! A33 A(14,19,20) 102.5848 -DE/DX = 0.0 ! ! A34 A(14,19,21) 110.3099 -DE/DX = 0.0 ! ! A35 A(14,19,22) 108.4388 -DE/DX = 0.0 ! ! A36 A(20,19,21) 112.1931 -DE/DX = 0.0 ! ! A37 A(20,19,22) 112.1085 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.8497 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.3526 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.7307 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -179.3283 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0498 -DE/DX = 0.0 ! ! D5 D(2,1,7,5) -179.7716 -DE/DX = 0.0 ! ! D6 D(2,1,7,8) 67.8135 -DE/DX = 0.0 ! ! D7 D(2,1,7,10) -59.7993 -DE/DX = 0.0 ! ! D8 D(3,1,7,5) -0.0482 -DE/DX = 0.0 ! ! D9 D(3,1,7,8) -112.463 -DE/DX = 0.0 ! ! D10 D(3,1,7,10) 119.9241 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 112.6647 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) -0.0482 -DE/DX = 0.0 ! ! D13 D(1,3,5,9) -119.4956 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -67.8669 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) 179.4202 -DE/DX = 0.0 ! ! D16 D(4,3,5,9) 59.9728 -DE/DX = 0.0 ! ! D17 D(3,5,7,1) 0.0423 -DE/DX = 0.0 ! ! D18 D(3,5,7,8) 114.2905 -DE/DX = 0.0 ! ! D19 D(3,5,7,10) -118.5441 -DE/DX = 0.0 ! ! D20 D(6,5,7,1) -114.1285 -DE/DX = 0.0 ! ! D21 D(6,5,7,8) 0.1197 -DE/DX = 0.0 ! ! D22 D(6,5,7,10) 127.2851 -DE/DX = 0.0 ! ! D23 D(9,5,7,1) 118.4591 -DE/DX = 0.0 ! ! D24 D(9,5,7,8) -127.2927 -DE/DX = 0.0 ! ! D25 D(9,5,7,10) -0.1273 -DE/DX = 0.0 ! ! D26 D(3,5,9,11) 143.055 -DE/DX = 0.0 ! ! D27 D(3,5,9,13) -40.544 -DE/DX = 0.0 ! ! D28 D(6,5,9,11) -86.4038 -DE/DX = 0.0 ! ! D29 D(6,5,9,13) 89.9973 -DE/DX = 0.0 ! ! D30 D(7,5,9,11) 42.9903 -DE/DX = 0.0 ! ! D31 D(7,5,9,13) -140.6087 -DE/DX = 0.0 ! ! D32 D(1,7,10,12) 143.7021 -DE/DX = 0.0 ! ! D33 D(1,7,10,14) -33.4524 -DE/DX = 0.0 ! ! D34 D(5,7,10,12) -115.9563 -DE/DX = 0.0 ! ! D35 D(5,7,10,14) 66.8892 -DE/DX = 0.0 ! ! D36 D(8,7,10,12) 13.1939 -DE/DX = 0.0 ! ! D37 D(8,7,10,14) -163.9606 -DE/DX = 0.0 ! ! D38 D(5,9,13,15) -178.8449 -DE/DX = 0.0 ! ! D39 D(11,9,13,15) -2.1321 -DE/DX = 0.0 ! ! D40 D(7,10,14,19) -176.3902 -DE/DX = 0.0 ! ! D41 D(12,10,14,19) 6.3124 -DE/DX = 0.0 ! ! D42 D(9,13,15,16) 168.3634 -DE/DX = 0.0 ! ! D43 D(9,13,15,17) -72.8852 -DE/DX = 0.0 ! ! D44 D(9,13,15,18) 48.8081 -DE/DX = 0.0 ! ! D45 D(10,14,19,20) -168.5581 -DE/DX = 0.0 ! ! D46 D(10,14,19,21) -48.8679 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 10:20:08 2017.