Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14736. 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-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - E lectrocyclic\Electrocyclic Product Optimised.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-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=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.80495 0.35604 0. H -0.62174 1.43261 -0.11117 C -2.05416 -0.11687 -0.61454 H -2.12005 0.02537 -1.70372 C 0.06641 -0.43082 0.63585 C -3.04593 -0.68037 0.08438 H 0.99683 -0.05547 1.07245 H -3.0129 -0.83148 1.16907 C -4.27537 -1.15126 -0.58541 O -4.5304 -1.22654 -1.76627 O -5.18039 -1.53 0.38249 C -6.45241 -2.05933 -0.07782 H -7.11866 -1.87046 0.77066 H -6.78683 -1.54112 -0.98409 H -6.32345 -3.12957 -0.26548 C -0.13795 -1.8865 0.83969 O -0.35531 -2.4774 1.86996 O -0.0126 -2.53045 -0.3702 C -0.22091 -3.96911 -0.37922 H 0.35953 -4.29711 -1.248 H 0.14069 -4.42434 0.54992 H -1.29209 -4.14904 -0.51304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4703 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3352 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1004 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.3378 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0942 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.484 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0957 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.4771 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.2104 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3782 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.4526 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0952 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0962 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0942 calculate D2E/DX2 analytically ! ! R16 R(16,17) 1.2074 calculate D2E/DX2 analytically ! ! R17 R(16,18) 1.3763 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4537 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0951 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.096 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.0944 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.515 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1499 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 124.3312 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 115.0244 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 123.161 calculate D2E/DX2 analytically ! ! A6 A(4,3,6) 121.8146 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 122.8757 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 123.615 calculate D2E/DX2 analytically ! ! A9 A(7,5,16) 113.5021 calculate D2E/DX2 analytically ! ! A10 A(3,6,8) 123.5704 calculate D2E/DX2 analytically ! ! A11 A(3,6,9) 120.9598 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 115.4691 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 129.6099 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 108.4045 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 121.9856 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 116.9123 calculate D2E/DX2 analytically ! ! A17 A(11,12,13) 102.9653 calculate D2E/DX2 analytically ! ! A18 A(11,12,14) 110.9072 calculate D2E/DX2 analytically ! ! A19 A(11,12,15) 107.9126 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 111.9239 calculate D2E/DX2 analytically ! ! A21 A(13,12,15) 111.9155 calculate D2E/DX2 analytically ! ! A22 A(14,12,15) 110.8878 calculate D2E/DX2 analytically ! ! A23 A(5,16,17) 128.4651 calculate D2E/DX2 analytically ! ! A24 A(5,16,18) 109.0054 calculate D2E/DX2 analytically ! ! A25 A(17,16,18) 122.5154 calculate D2E/DX2 analytically ! ! A26 A(16,18,19) 117.0939 calculate D2E/DX2 analytically ! ! A27 A(18,19,20) 103.0259 calculate D2E/DX2 analytically ! ! A28 A(18,19,21) 111.0088 calculate D2E/DX2 analytically ! ! A29 A(18,19,22) 107.6821 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 111.9165 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 111.872 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 110.9946 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 61.5674 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) -118.446 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -117.7204 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,6) 62.2662 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) -0.1453 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,16) 178.8159 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,7) 179.0975 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,16) -1.9413 calculate D2E/DX2 analytically ! ! D9 D(1,3,6,8) 0.3214 calculate D2E/DX2 analytically ! ! D10 D(1,3,6,9) -179.3582 calculate D2E/DX2 analytically ! ! D11 D(4,3,6,8) -179.6929 calculate D2E/DX2 analytically ! ! D12 D(4,3,6,9) 0.6275 calculate D2E/DX2 analytically ! ! D13 D(1,5,16,17) -110.9283 calculate D2E/DX2 analytically ! ! D14 D(1,5,16,18) 70.4285 calculate D2E/DX2 analytically ! ! D15 D(7,5,16,17) 68.1204 calculate D2E/DX2 analytically ! ! D16 D(7,5,16,18) -110.5228 calculate D2E/DX2 analytically ! ! D17 D(3,6,9,10) 7.3125 calculate D2E/DX2 analytically ! ! D18 D(3,6,9,11) -172.7162 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,10) -172.3919 calculate D2E/DX2 analytically ! ! D20 D(8,6,9,11) 7.5794 calculate D2E/DX2 analytically ! ! D21 D(6,9,11,12) -178.4771 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,12) 1.4969 calculate D2E/DX2 analytically ! ! D23 D(9,11,12,13) -156.129 calculate D2E/DX2 analytically ! ! D24 D(9,11,12,14) -36.2548 calculate D2E/DX2 analytically ! ! D25 D(9,11,12,15) 85.3858 calculate D2E/DX2 analytically ! ! D26 D(5,16,18,19) -178.209 calculate D2E/DX2 analytically ! ! D27 D(17,16,18,19) 3.0508 calculate D2E/DX2 analytically ! ! D28 D(16,18,19,20) -154.5452 calculate D2E/DX2 analytically ! ! D29 D(16,18,19,21) -34.5955 calculate D2E/DX2 analytically ! ! D30 D(16,18,19,22) 87.0899 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 93 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804954 0.356037 0.000000 2 1 0 -0.621736 1.432610 -0.111165 3 6 0 -2.054158 -0.116869 -0.614538 4 1 0 -2.120054 0.025374 -1.703718 5 6 0 0.066412 -0.430816 0.635852 6 6 0 -3.045930 -0.680374 0.084377 7 1 0 0.996827 -0.055471 1.072454 8 1 0 -3.012903 -0.831482 1.169069 9 6 0 -4.275373 -1.151262 -0.585410 10 8 0 -4.530404 -1.226543 -1.766274 11 8 0 -5.180389 -1.530002 0.382493 12 6 0 -6.452407 -2.059332 -0.077821 13 1 0 -7.118660 -1.870462 0.770662 14 1 0 -6.786828 -1.541123 -0.984091 15 1 0 -6.323453 -3.129574 -0.265482 16 6 0 -0.137949 -1.886502 0.839694 17 8 0 -0.355309 -2.477399 1.869963 18 8 0 -0.012598 -2.530454 -0.370199 19 6 0 -0.220911 -3.969106 -0.379222 20 1 0 0.359533 -4.297112 -1.248000 21 1 0 0.140685 -4.424338 0.549919 22 1 0 -1.292092 -4.149044 -0.513041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097696 0.000000 3 C 1.470309 2.169355 0.000000 4 H 2.177494 2.600287 1.100404 0.000000 5 C 1.335187 2.122248 2.481704 3.234553 0.000000 6 C 2.470474 3.221747 1.337771 2.133685 3.170659 7 H 2.136799 2.497015 3.486864 4.174759 1.094156 8 H 2.766218 3.533099 2.147351 3.127984 3.150720 9 C 3.828637 4.500041 2.450431 2.698237 4.567452 10 O 4.416250 5.008809 2.947824 2.716799 5.247295 11 O 4.779945 5.459129 3.572721 4.017104 5.366686 12 C 6.142783 6.796433 4.837956 5.075315 6.756952 13 H 6.738999 7.341521 5.535616 5.890909 7.329121 14 H 6.352202 6.900250 4.956131 4.974993 7.129088 15 H 6.532518 7.303897 5.236899 5.448925 6.994717 16 C 2.485752 3.486357 2.986344 3.748727 1.484027 17 O 3.424515 4.391358 3.825041 4.706314 2.426805 18 O 3.016075 4.017963 3.170656 3.570980 2.329562 19 C 4.380842 5.423196 4.272692 4.617023 3.692212 20 H 4.956342 5.923259 4.868430 5.003990 4.310808 21 H 4.903940 5.943245 4.972684 5.476290 3.995137 22 H 4.560293 5.636111 4.104812 4.419163 4.121979 6 7 8 9 10 6 C 0.000000 7 H 4.208406 0.000000 8 H 1.095665 4.085274 0.000000 9 C 1.477119 5.634302 2.185014 0.000000 10 O 2.434517 6.322979 3.327930 1.210433 0.000000 11 O 2.316604 6.388136 2.409279 1.378163 2.265340 12 C 3.678576 7.799338 3.859085 2.412823 2.690447 13 H 4.298189 8.321442 4.253874 3.231170 3.680998 14 H 3.984574 8.186686 4.402522 2.572614 2.408780 15 H 4.106475 8.051502 4.277722 2.865433 3.014785 16 C 3.237530 2.166695 3.080084 4.437316 5.149784 17 O 3.695546 2.886179 3.203608 4.811902 5.676115 18 O 3.581974 3.037388 3.775935 4.485503 4.905077 19 C 4.360208 4.348194 4.476283 4.941803 5.293137 20 H 5.143267 4.876697 5.406120 5.640723 5.797283 21 H 4.938473 4.482524 4.820485 5.612804 6.116348 22 H 3.932496 4.950786 4.098402 4.229882 4.538532 11 12 13 14 15 11 O 0.000000 12 C 1.452621 0.000000 13 H 2.005862 1.095212 0.000000 14 H 2.109104 1.096222 1.815967 0.000000 15 H 2.070048 1.094195 1.814197 1.803966 0.000000 16 C 5.075660 6.383109 6.981071 6.903120 6.405240 17 O 5.137268 6.414300 6.878935 7.098357 6.372143 18 O 5.317284 6.463635 7.227259 6.873560 6.340095 19 C 5.579055 6.524540 7.301060 7.026538 6.161069 20 H 6.403604 7.264950 8.117081 7.663915 6.854983 21 H 6.059624 7.032508 7.698643 7.658757 6.642768 22 H 4.772862 5.584368 6.386605 6.100431 5.139572 16 17 18 19 20 16 C 0.000000 17 O 1.207418 0.000000 18 O 1.376310 2.266846 0.000000 19 C 2.414514 2.702237 1.453683 0.000000 20 H 3.227537 3.680224 2.007510 1.095116 0.000000 21 H 2.569478 2.403975 2.111139 1.096034 1.815652 22 H 2.877679 3.057886 2.068174 1.094401 1.813823 21 22 21 H 0.000000 22 H 1.805137 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304333 2.058833 0.079256 2 1 0 -1.367235 3.153136 0.138248 3 6 0 -0.022647 1.496272 0.529384 4 1 0 0.228004 1.693455 1.582561 5 6 0 -2.334498 1.330359 -0.357562 6 6 0 0.789319 0.794577 -0.269344 7 1 0 -3.283620 1.773534 -0.673698 8 1 0 0.570870 0.585473 -1.322452 9 6 0 2.060527 0.239231 0.238100 10 8 0 2.491519 0.206253 1.368723 11 8 0 2.761645 -0.285557 -0.826026 12 6 0 4.036082 -0.915370 -0.527271 13 1 0 4.573931 -0.845096 -1.478727 14 1 0 4.556463 -0.382949 0.277363 15 1 0 3.840091 -1.954117 -0.244684 16 6 0 -2.300573 -0.147926 -0.483490 17 8 0 -2.304936 -0.816348 -1.489002 18 8 0 -2.291492 -0.704874 0.775062 19 6 0 -2.218351 -2.154397 0.857105 20 1 0 -2.681500 -2.370485 1.825648 21 1 0 -2.763247 -2.622804 0.029473 22 1 0 -1.160797 -2.435413 0.839139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4361678 0.4779723 0.4310139 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.464831697004 3.890629589204 0.149772753538 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.583700437359 5.958562659177 0.261250775889 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -0.042796934555 2.827544141058 1.000391554649 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 0.430864565267 3.200166634509 2.990607212842 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -4.411562043132 2.514014213022 -0.675693481114 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 1.491596467259 1.501533538265 -0.508987080218 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -6.205141619404 3.351492901280 -1.273104016144 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.078788212039 1.106382978099 -2.499072859503 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 3.893831981215 0.452081081157 0.449944547754 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O10 Shell 10 SP 6 bf 25 - 28 4.708287761154 0.389761963767 2.586510957632 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 5.218753598065 -0.539623768050 -1.560963130668 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 7.627090164963 -1.729798766716 -0.996397263063 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 8.643477840188 -1.596999824737 -2.794388137888 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 8.610466847663 -0.723668698721 0.524139799660 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 7.256719700189 -3.692746528458 -0.462385828935 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 40 - 43 -4.347452482524 -0.279540323397 -0.913664582123 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 44 - 47 -4.355698092763 -1.542673758535 -2.813805216091 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O18 Shell 18 SP 6 bf 48 - 51 -4.330293101152 -1.332019539227 1.464655105700 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 52 - 55 -4.192076500019 -4.071219588200 1.619692929390 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -5.067301348446 -4.479567456202 3.449975525985 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -5.221780116425 -4.956381172878 0.055695829120 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -2.193588703360 -4.602263982067 1.585743693516 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 407.9146159374 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) = -0.223938612256 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9943 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 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= 66 RMS=1.60D-02 Max=1.69D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.68D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.36D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=9.13D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=1.81D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.88D-06 Max=2.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.76D-07 Max=4.79D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.49D-07 Max=1.41D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.25D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=2.06D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.18674 -1.18176 -1.12587 -1.12242 -1.08375 Alpha occ. eigenvalues -- -1.02281 -0.96599 -0.93559 -0.86897 -0.81462 Alpha occ. eigenvalues -- -0.75144 -0.70759 -0.67609 -0.64037 -0.63358 Alpha occ. eigenvalues -- -0.61889 -0.61443 -0.60770 -0.58507 -0.55462 Alpha occ. eigenvalues -- -0.53771 -0.53287 -0.52438 -0.52067 -0.49417 Alpha occ. eigenvalues -- -0.48098 -0.47444 -0.43518 -0.41974 -0.41819 Alpha occ. eigenvalues -- -0.41417 -0.40832 -0.39928 Alpha virt. eigenvalues -- -0.03012 -0.00287 0.02320 0.04392 0.04527 Alpha virt. eigenvalues -- 0.04825 0.10039 0.10764 0.12361 0.12616 Alpha virt. eigenvalues -- 0.13427 0.15829 0.16265 0.17072 0.17254 Alpha virt. eigenvalues -- 0.18126 0.18471 0.18955 0.19035 0.19085 Alpha virt. eigenvalues -- 0.19204 0.19314 0.20582 0.20616 0.20886 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18674 -1.18176 -1.12587 -1.12242 -1.08375 1 1 C 1S 0.03011 0.00406 0.07993 -0.02572 0.48034 2 1PX -0.00870 0.00752 -0.00707 -0.00906 0.01009 3 1PY -0.02764 -0.00336 -0.02894 0.00452 -0.11054 4 1PZ -0.01063 0.00171 0.00448 -0.00189 -0.01472 5 2 H 1S 0.00369 0.00104 0.02342 -0.00932 0.16476 6 3 C 1S 0.02042 0.05588 0.06504 -0.05266 0.45133 7 1PX -0.00769 0.03727 -0.01519 -0.00707 -0.04818 8 1PY -0.00577 -0.02237 -0.00435 0.00454 -0.01885 9 1PZ -0.00819 -0.00324 -0.01047 -0.00101 -0.09496 10 4 H 1S 0.00504 0.02999 0.02299 -0.02567 0.15216 11 5 C 1S 0.11026 -0.00121 0.08143 -0.01003 0.38757 12 1PX 0.00528 0.00178 0.02303 -0.00676 0.13095 13 1PY -0.09284 0.00009 -0.02081 -0.00594 0.03513 14 1PZ -0.02378 0.00064 0.04639 0.00263 0.04706 15 6 C 1S 0.01682 0.12031 0.03268 0.00598 0.34042 16 1PX -0.00839 0.07304 -0.02022 0.04022 -0.08552 17 1PY 0.00060 -0.02476 0.01171 -0.03132 0.06383 18 1PZ 0.00101 0.05986 0.01513 -0.04668 0.06548 19 7 H 1S 0.03777 -0.00104 0.01826 -0.00337 0.12269 20 8 H 1S 0.01089 0.02760 0.00846 0.02372 0.12771 21 9 C 1S 0.00626 0.50313 -0.00651 0.06977 0.07948 22 1PX -0.00237 0.14238 -0.02286 0.09064 -0.10023 23 1PY 0.00073 -0.03406 0.01819 -0.10142 0.03768 24 1PZ 0.00046 0.22677 0.04209 -0.33544 -0.08816 25 10 O 1S 0.00359 0.64367 0.03724 -0.33487 -0.12215 26 1PX -0.00154 -0.10784 -0.01254 0.07887 -0.01566 27 1PY 0.00027 0.00292 0.00547 -0.03129 0.01122 28 1PZ -0.00236 -0.32029 -0.00491 0.05300 0.01614 29 11 O 1S 0.00127 0.25705 -0.10921 0.75454 0.03339 30 1PX -0.00128 -0.00269 -0.00935 0.04540 -0.04787 31 1PY 0.00068 0.02616 0.00144 -0.00169 0.02572 32 1PZ 0.00105 0.16152 -0.02385 0.15936 0.00764 33 12 C 1S -0.00015 0.10143 -0.03777 0.24584 -0.03257 34 1PX -0.00015 -0.06413 0.02271 -0.15291 0.00191 35 1PY 0.00008 0.03843 -0.01165 0.07774 -0.00147 36 1PZ 0.00020 0.02265 0.00244 -0.01838 -0.00015 37 13 H 1S -0.00014 0.02520 -0.01306 0.08518 -0.01327 38 14 H 1S 0.00005 0.05588 -0.01389 0.08831 -0.01496 39 15 H 1S -0.00002 0.03959 -0.01360 0.08823 -0.01324 40 16 C 1S 0.50179 -0.00429 0.09444 0.00871 0.11333 41 1PX -0.00012 0.00099 0.00759 -0.00079 0.02509 42 1PY -0.19832 0.00225 -0.01047 -0.01083 0.16798 43 1PZ -0.19072 0.00289 0.36505 0.05152 0.01690 44 17 O 1S 0.65167 -0.00719 -0.34562 -0.04567 -0.07269 45 1PX 0.00095 0.00029 0.00164 -0.00022 0.00861 46 1PY 0.17457 -0.00185 -0.08732 -0.01414 0.03819 47 1PZ 0.29090 -0.00291 -0.03075 -0.00338 -0.00991 48 18 O 1S 0.24663 -0.00091 0.74586 0.11593 -0.14450 49 1PX 0.00190 0.00037 0.00834 0.00054 0.00593 50 1PY -0.02648 0.00035 -0.06667 -0.01553 0.11701 51 1PZ -0.15935 0.00114 -0.14925 -0.02141 -0.01370 52 19 C 1S 0.09682 -0.00038 0.23200 0.03974 -0.12925 53 1PX -0.00390 0.00024 -0.00731 -0.00140 0.00540 54 1PY 0.06313 -0.00033 0.16537 0.02665 -0.05060 55 1PZ -0.04107 0.00034 -0.02705 -0.00428 0.00448 56 20 H 1S 0.02385 -0.00006 0.07958 0.01386 -0.05088 57 21 H 1S 0.05449 -0.00035 0.08293 0.01445 -0.05079 58 22 H 1S 0.03729 0.00022 0.08316 0.01423 -0.04759 6 7 8 9 10 O O O O O Eigenvalues -- -1.02281 -0.96599 -0.93559 -0.86897 -0.81462 1 1 C 1S -0.19845 0.20941 0.21711 -0.24355 0.21795 2 1PX 0.16815 0.09803 -0.14777 -0.16318 -0.16779 3 1PY 0.04186 0.02145 0.01004 -0.07784 0.10267 4 1PZ 0.04674 0.03328 -0.05161 -0.08959 -0.05731 5 2 H 1S -0.07156 0.10148 0.10469 -0.14759 0.15870 6 3 C 1S 0.24965 0.24692 -0.19121 -0.19661 -0.23117 7 1PX 0.16829 -0.05909 -0.11185 0.15720 -0.04775 8 1PY -0.08711 0.04473 0.06346 -0.13272 0.03406 9 1PZ -0.05244 -0.01309 0.01888 -0.04761 -0.02143 10 4 H 1S 0.09658 0.10011 -0.08169 -0.10485 -0.11690 11 5 C 1S -0.37637 -0.09857 0.23236 0.26199 0.04560 12 1PX -0.03244 0.07515 0.04586 -0.11072 0.06600 13 1PY 0.01105 0.13491 0.13409 -0.13082 0.27800 14 1PZ -0.02471 0.01710 0.00703 -0.06738 0.04044 15 6 C 1S 0.44772 -0.03206 -0.17692 0.22984 0.03909 16 1PX 0.04072 -0.14828 0.08474 0.11274 0.19682 17 1PY 0.00819 0.09965 -0.06714 -0.08094 -0.12279 18 1PZ 0.06938 0.04513 -0.06892 -0.01319 -0.06745 19 7 H 1S -0.14726 -0.04893 0.11063 0.14845 0.04542 20 8 H 1S 0.15934 -0.03029 -0.04517 0.10403 0.04107 21 9 C 1S 0.22563 -0.20343 0.08314 0.15138 0.24307 22 1PX -0.18004 0.03285 0.07731 -0.15419 -0.07410 23 1PY 0.06919 0.00740 -0.05364 0.06704 0.02030 24 1PZ -0.15255 0.13221 -0.07517 -0.03185 -0.08305 25 10 O 1S -0.18382 0.08215 0.00938 -0.12953 -0.18186 26 1PX -0.05026 0.02329 0.01171 -0.05225 -0.03879 27 1PY 0.02408 -0.00193 -0.01384 0.01807 -0.00040 28 1PZ -0.01269 0.04800 -0.03466 -0.04076 -0.11457 29 11 O 1S -0.02628 -0.04060 0.10815 -0.21292 -0.24623 30 1PX -0.18320 0.25547 -0.20095 0.02641 -0.09535 31 1PY 0.09927 -0.14245 0.11379 -0.01527 0.06402 32 1PZ 0.02698 -0.06586 0.05845 0.01816 0.11951 33 12 C 1S -0.20849 0.38173 -0.37993 0.29033 0.20784 34 1PX 0.02896 -0.00581 -0.02815 0.09781 0.13721 35 1PY -0.01410 -0.00033 0.01800 -0.05115 -0.06498 36 1PZ 0.01447 -0.02790 0.02121 0.01779 0.06782 37 13 H 1S -0.09081 0.18039 -0.18645 0.14953 0.10092 38 14 H 1S -0.08469 0.15755 -0.16281 0.14818 0.14035 39 15 H 1S -0.08555 0.16677 -0.17374 0.15237 0.12796 40 16 C 1S -0.18320 -0.21604 -0.09466 0.17653 -0.25935 41 1PX 0.00638 0.01985 0.00171 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1S 1.11590 7 1PX 0.94635 8 1PY 0.90755 9 1PZ 1.06111 10 4 H 1S 0.82302 11 5 C 1S 1.12250 12 1PX 1.08867 13 1PY 1.00643 14 1PZ 1.06438 15 6 C 1S 1.12384 16 1PX 1.01483 17 1PY 1.06167 18 1PZ 1.12010 19 7 H 1S 0.80587 20 8 H 1S 0.79398 21 9 C 1S 1.08565 22 1PX 0.80755 23 1PY 0.70234 24 1PZ 0.76949 25 10 O 1S 1.85251 26 1PX 1.70953 27 1PY 1.60107 28 1PZ 1.35219 29 11 O 1S 1.84928 30 1PX 1.39619 31 1PY 1.69503 32 1PZ 1.48531 33 12 C 1S 1.10510 34 1PX 0.85140 35 1PY 1.07620 36 1PZ 1.14810 37 13 H 1S 0.84331 38 14 H 1S 0.84361 39 15 H 1S 0.85433 40 16 C 1S 1.08780 41 1PX 0.66571 42 1PY 0.85183 43 1PZ 0.76150 44 17 O 1S 1.85183 45 1PX 1.52467 46 1PY 1.66962 47 1PZ 1.45291 48 18 O 1S 1.84985 49 1PX 1.82405 50 1PY 1.31440 51 1PZ 1.43617 52 19 C 1S 1.10587 53 1PX 1.15504 54 1PY 0.77219 55 1PZ 1.15021 56 20 H 1S 0.84266 57 21 H 1S 0.84301 58 22 H 1S 0.85222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.071279 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.832814 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.030912 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.823020 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.281971 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.320443 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 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 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.183311 0.000000 0.000000 0.000000 20 H 0.000000 0.842662 0.000000 0.000000 21 H 0.000000 0.000000 0.843007 0.000000 22 H 0.000000 0.000000 0.000000 0.852221 Mulliken charges: 1 1 C -0.071279 2 H 0.167186 3 C -0.030912 4 H 0.176980 5 C -0.281971 6 C -0.320443 7 H 0.194127 8 H 0.206018 9 C 0.634974 10 O -0.515289 11 O -0.425806 12 C -0.180799 13 H 0.156689 14 H 0.156393 15 H 0.145672 16 C 0.633163 17 O -0.499026 18 O -0.424476 19 C -0.183311 20 H 0.157338 21 H 0.156993 22 H 0.147779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095907 3 C 0.146068 5 C -0.087843 6 C -0.114425 9 C 0.634974 10 O -0.515289 11 O -0.425806 12 C 0.277955 16 C 0.633163 17 O -0.499026 18 O -0.424476 19 C 0.278798 APT charges: 1 1 C -0.071279 2 H 0.167186 3 C -0.030912 4 H 0.176980 5 C -0.281971 6 C -0.320443 7 H 0.194127 8 H 0.206018 9 C 0.634974 10 O -0.515289 11 O -0.425806 12 C -0.180799 13 H 0.156689 14 H 0.156393 15 H 0.145672 16 C 0.633163 17 O -0.499026 18 O -0.424476 19 C -0.183311 20 H 0.157338 21 H 0.156993 22 H 0.147779 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095907 3 C 0.146068 5 C -0.087843 6 C -0.114425 9 C 0.634974 10 O -0.515289 11 O -0.425806 12 C 0.277955 16 C 0.633163 17 O -0.499026 18 O -0.424476 19 C 0.278798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2850 Y= 0.8848 Z= 0.4786 Tot= 1.0456 N-N= 4.079146159374D+02 E-N=-7.314993610488D+02 KE=-3.926096154883D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186745 -0.971890 2 O -1.181757 -0.971925 3 O -1.125872 -0.918872 4 O -1.122415 -0.912352 5 O -1.083749 -1.054006 6 O -1.022812 -0.973647 7 O -0.965986 -0.905522 8 O -0.935592 -0.896580 9 O -0.868973 -0.834819 10 O -0.814620 -0.741186 11 O -0.751440 -0.658460 12 O -0.707588 -0.663009 13 O -0.676087 -0.578153 14 O -0.640369 -0.549711 15 O -0.633575 -0.514698 16 O -0.618894 -0.494521 17 O -0.614434 -0.504894 18 O -0.607699 -0.501350 19 O -0.585073 -0.523554 20 O -0.554618 -0.493209 21 O -0.537706 -0.482228 22 O -0.532871 -0.462079 23 O -0.524379 -0.441700 24 O -0.520674 -0.476073 25 O -0.494169 -0.448939 26 O -0.480983 -0.390797 27 O -0.474440 -0.389110 28 O -0.435176 -0.413548 29 O -0.419743 -0.279549 30 O -0.418191 -0.285707 31 O -0.414170 -0.278125 32 O -0.408318 -0.258623 33 O -0.399278 -0.361642 34 V -0.030123 -0.288429 35 V -0.002872 -0.262619 36 V 0.023200 -0.206962 37 V 0.043916 -0.197264 38 V 0.045275 -0.194769 39 V 0.048253 -0.213532 40 V 0.100391 -0.183904 41 V 0.107645 -0.170543 42 V 0.123608 -0.122258 43 V 0.126157 -0.107611 44 V 0.134272 -0.167813 45 V 0.158295 -0.118712 46 V 0.162654 -0.125833 47 V 0.170717 -0.179951 48 V 0.172536 -0.154640 49 V 0.181258 -0.221863 50 V 0.184706 -0.240042 51 V 0.189547 -0.249018 52 V 0.190355 -0.241865 53 V 0.190848 -0.248151 54 V 0.192043 -0.235776 55 V 0.193140 -0.229933 56 V 0.205817 -0.265713 57 V 0.206158 -0.268085 58 V 0.208858 -0.242869 Total kinetic energy from orbitals=-3.926096154883D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.932 -8.517 50.539 2.471 12.958 71.285 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026984 -0.000048000 -0.000032282 2 1 -0.000003933 -0.000004046 -0.000004073 3 6 -0.000034199 -0.000057129 -0.000020118 4 1 -0.000001963 -0.000007168 -0.000001392 5 6 -0.000006231 -0.000014239 -0.000026754 6 6 -0.000054319 -0.000001363 -0.000023772 7 1 -0.000002388 0.000001664 -0.000004384 8 1 -0.000005495 0.000000731 -0.000001520 9 6 -0.000090461 0.000056550 -0.000042313 10 8 -0.000170739 0.000274351 0.000032126 11 8 -0.000051728 -0.000078480 -0.000056277 12 6 -0.000093028 -0.000003037 -0.000050051 13 1 0.000037626 -0.000036910 -0.000047904 14 1 0.000006736 -0.000015639 0.000075908 15 1 -0.000016383 0.000080719 -0.000018241 16 6 0.000058928 -0.000017321 0.000014077 17 8 0.000164395 0.000006717 0.000041146 18 8 0.000070288 -0.000077240 0.000046323 19 6 0.000157459 -0.000081328 0.000100784 20 1 -0.000022621 0.000003463 0.000026534 21 1 0.000018012 0.000022601 -0.000044682 22 1 0.000067027 -0.000004896 0.000036864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274351 RMS 0.000064064 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002351478 RMS 0.000481850 Search for a local minimum. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00006 0.00021 0.00022 0.00091 0.00157 Eigenvalues --- 0.01566 0.01606 0.01923 0.02055 0.02262 Eigenvalues --- 0.02353 0.03104 0.03301 0.04984 0.05101 Eigenvalues --- 0.06021 0.06027 0.06053 0.06059 0.10264 Eigenvalues --- 0.10358 0.10707 0.10892 0.11325 0.11391 Eigenvalues --- 0.11998 0.12433 0.12750 0.13063 0.14290 Eigenvalues --- 0.14302 0.14606 0.15011 0.15066 0.15452 Eigenvalues --- 0.17653 0.18399 0.21687 0.21892 0.25888 Eigenvalues --- 0.25900 0.26213 0.26239 0.26936 0.27237 Eigenvalues --- 0.27281 0.27446 0.27707 0.27744 0.36480 Eigenvalues --- 0.36745 0.41224 0.41970 0.42934 0.50922 Eigenvalues --- 0.51192 0.76771 0.78530 0.90943 0.92052 RFO step: Lambda=-3.87520580D-04 EMin=-5.93493266D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.17093473 RMS(Int)= 0.02155697 Iteration 2 RMS(Cart)= 0.04325738 RMS(Int)= 0.00112365 Iteration 3 RMS(Cart)= 0.00160056 RMS(Int)= 0.00001183 Iteration 4 RMS(Cart)= 0.00000298 RMS(Int)= 0.00001168 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07434 0.00000 0.00000 0.00223 0.00223 2.07657 R2 2.77848 0.00040 0.00000 -0.00308 -0.00308 2.77540 R3 2.52314 0.00051 0.00000 -0.00030 -0.00030 2.52283 R4 2.07946 0.00000 0.00000 0.00112 0.00112 2.08058 R5 2.52802 0.00014 0.00000 0.00098 0.00098 2.52900 R6 2.06766 0.00000 0.00000 0.00145 0.00145 2.06910 R7 2.80440 0.00010 0.00000 -0.00099 -0.00099 2.80342 R8 2.07051 0.00000 0.00000 0.00076 0.00076 2.07126 R9 2.79135 0.00027 0.00000 0.00109 0.00109 2.79244 R10 2.28739 -0.00001 0.00000 0.00049 0.00049 2.28788 R11 2.60435 0.00002 0.00000 -0.00058 -0.00058 2.60377 R12 2.74506 0.00006 0.00000 0.00040 0.00040 2.74545 R13 2.06965 -0.00007 0.00000 -0.00003 -0.00003 2.06962 R14 2.07156 -0.00007 0.00000 -0.00103 -0.00103 2.07053 R15 2.06773 -0.00008 0.00000 -0.00041 -0.00041 2.06732 R16 2.28169 0.00000 0.00000 0.00021 0.00021 2.28190 R17 2.60085 -0.00006 0.00000 -0.00061 -0.00061 2.60023 R18 2.74706 0.00003 0.00000 0.00050 0.00050 2.74756 R19 2.06947 -0.00003 0.00000 -0.00002 -0.00002 2.06945 R20 2.07120 -0.00004 0.00000 -0.00077 -0.00077 2.07044 R21 2.06812 -0.00007 0.00000 -0.00059 -0.00059 2.06753 A1 1.99866 -0.00118 0.00000 -0.00841 -0.00841 1.99026 A2 2.11446 -0.00117 0.00000 -0.01008 -0.01008 2.10438 A3 2.16999 0.00235 0.00000 0.01851 0.01851 2.18850 A4 2.00755 -0.00044 0.00000 -0.00195 -0.00200 2.00555 A5 2.14956 0.00089 0.00000 0.00934 0.00929 2.15885 A6 2.12607 -0.00045 0.00000 -0.00738 -0.00743 2.11864 A7 2.14459 -0.00100 0.00000 -0.00562 -0.00562 2.13896 A8 2.15749 0.00200 0.00000 0.01086 0.01086 2.16834 A9 1.98099 -0.00099 0.00000 -0.00522 -0.00522 1.97577 A10 2.15671 0.00018 0.00000 0.00240 0.00239 2.15910 A11 2.11115 -0.00036 0.00000 -0.00574 -0.00576 2.10539 A12 2.01532 0.00018 0.00000 0.00338 0.00337 2.01869 A13 2.26212 -0.00007 0.00000 -0.00168 -0.00169 2.26043 A14 1.89201 0.00028 0.00000 0.00286 0.00285 1.89486 A15 2.12905 -0.00021 0.00000 -0.00117 -0.00118 2.12787 A16 2.04051 -0.00008 0.00000 -0.00330 -0.00330 2.03720 A17 1.79708 0.00001 0.00000 -0.00434 -0.00434 1.79274 A18 1.93570 -0.00001 0.00000 -0.00455 -0.00455 1.93114 A19 1.88343 0.00002 0.00000 0.00814 0.00814 1.89158 A20 1.95344 -0.00001 0.00000 0.00142 0.00141 1.95485 A21 1.95329 -0.00001 0.00000 0.00062 0.00062 1.95391 A22 1.93536 -0.00001 0.00000 -0.00128 -0.00128 1.93408 A23 2.24214 -0.00026 0.00000 -0.00027 -0.00028 2.24185 A24 1.90250 0.00044 0.00000 0.00097 0.00095 1.90346 A25 2.13830 -0.00019 0.00000 -0.00090 -0.00091 2.13739 A26 2.04367 -0.00025 0.00000 -0.00460 -0.00460 2.03908 A27 1.79814 0.00001 0.00000 -0.00462 -0.00463 1.79351 A28 1.93747 -0.00003 0.00000 -0.00449 -0.00449 1.93298 A29 1.87941 0.00004 0.00000 0.00907 0.00907 1.88848 A30 1.95331 -0.00002 0.00000 0.00131 0.00130 1.95461 A31 1.95253 0.00000 0.00000 0.00127 0.00128 1.95381 A32 1.93722 0.00000 0.00000 -0.00240 -0.00239 1.93483 D1 1.07455 -0.00019 0.00000 -0.15607 -0.15608 0.91847 D2 -2.06727 0.00028 0.00000 -0.13817 -0.13816 -2.20543 D3 -2.05461 -0.00023 0.00000 -0.15792 -0.15794 -2.21255 D4 1.08675 0.00024 0.00000 -0.14003 -0.14001 0.94674 D5 -0.00254 0.00006 0.00000 -0.00267 -0.00267 -0.00521 D6 3.12093 0.00002 0.00000 -0.00176 -0.00176 3.11916 D7 3.12584 0.00010 0.00000 -0.00068 -0.00068 3.12517 D8 -0.03388 0.00006 0.00000 0.00023 0.00023 -0.03365 D9 0.00561 -0.00055 0.00000 -0.02892 -0.02890 -0.02329 D10 -3.13039 -0.00086 0.00000 -0.03807 -0.03805 3.11474 D11 -3.13623 -0.00005 0.00000 -0.00984 -0.00985 3.13710 D12 0.01095 -0.00036 0.00000 -0.01899 -0.01900 -0.00805 D13 -1.93606 -0.00016 0.00000 0.12778 0.12778 -1.80828 D14 1.22921 0.00044 0.00000 0.13754 0.13754 1.36675 D15 1.18892 -0.00020 0.00000 0.12859 0.12859 1.31751 D16 -1.92899 0.00040 0.00000 0.13835 0.13835 -1.79064 D17 0.12763 -0.00014 0.00000 -0.13024 -0.13024 -0.00261 D18 -3.01447 0.00007 0.00000 -0.12189 -0.12189 -3.13635 D19 -3.00881 -0.00043 0.00000 -0.13868 -0.13868 3.13570 D20 0.13229 -0.00022 0.00000 -0.13033 -0.13033 0.00195 D21 -3.11501 -0.00020 0.00000 -0.01441 -0.01442 -3.12943 D22 0.02613 -0.00001 0.00000 -0.00683 -0.00683 0.01930 D23 -2.72496 -0.00005 0.00000 -0.09922 -0.09923 -2.82419 D24 -0.63277 -0.00006 0.00000 -0.10224 -0.10222 -0.73499 D25 1.49026 -0.00006 0.00000 -0.10134 -0.10134 1.38892 D26 -3.11033 -0.00063 0.00000 -0.03249 -0.03249 3.14036 D27 0.05325 -0.00007 0.00000 -0.02344 -0.02344 0.02981 D28 -2.69732 -0.00002 0.00000 -0.09784 -0.09785 -2.79517 D29 -0.60381 -0.00005 0.00000 -0.10115 -0.10113 -0.70494 D30 1.52001 -0.00005 0.00000 -0.10098 -0.10098 1.41903 Item Value Threshold Converged? Maximum Force 0.002351 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.746346 0.001800 NO RMS Displacement 0.203549 0.001200 NO Predicted change in Energy=-2.505987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799461 0.355661 -0.072391 2 1 0 -0.562753 1.419202 -0.215117 3 6 0 -2.089049 -0.052159 -0.644812 4 1 0 -2.231517 0.214347 -1.703522 5 6 0 0.054096 -0.450639 0.562917 6 6 0 -3.043908 -0.681755 0.050081 7 1 0 1.012381 -0.099349 0.959326 8 1 0 -2.941189 -0.968352 1.103015 9 6 0 -4.331247 -1.031336 -0.585638 10 8 0 -4.710570 -0.831594 -1.717889 11 8 0 -5.125330 -1.660232 0.348391 12 6 0 -6.437186 -2.097264 -0.097429 13 1 0 -6.976771 -2.240222 0.844836 14 1 0 -6.905817 -1.332677 -0.726948 15 1 0 -6.319636 -3.035405 -0.647761 16 6 0 -0.194349 -1.889644 0.824307 17 8 0 -0.517575 -2.419794 1.859969 18 8 0 0.043723 -2.603260 -0.327825 19 6 0 -0.148646 -4.042814 -0.259681 20 1 0 0.428154 -4.404793 -1.117312 21 1 0 0.231335 -4.440824 0.687737 22 1 0 -1.217326 -4.250340 -0.368731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098873 0.000000 3 C 1.468680 2.163128 0.000000 4 H 2.175166 2.540039 1.100994 0.000000 5 C 1.335026 2.117108 2.492081 3.286789 0.000000 6 C 2.475636 3.261975 1.338291 2.130282 3.148657 7 H 2.134068 2.483217 3.492042 4.208568 1.094923 8 H 2.778774 3.618680 2.149524 3.127149 3.087306 9 C 3.828929 4.510429 2.447395 2.685192 4.570297 10 O 4.406134 4.952655 2.937922 2.690707 5.296153 11 O 4.791036 5.533314 3.576500 4.012299 5.323118 12 C 6.148286 6.847508 4.836154 5.060705 6.729352 13 H 6.763067 7.460195 5.558462 5.919161 7.260521 14 H 6.369186 6.933201 4.984750 5.019568 7.133171 15 H 6.504053 7.291942 5.176643 5.328061 6.983638 16 C 2.492312 3.487777 3.020687 3.868689 1.483504 17 O 3.393615 4.364163 3.788028 4.751291 2.426257 18 O 3.087299 4.069486 3.340257 3.874038 2.329657 19 C 4.450305 5.477873 4.454079 4.954438 3.690730 20 H 5.026014 5.976184 5.050247 5.362271 4.312589 21 H 4.964534 5.982110 5.140064 5.783977 3.996069 22 H 4.634400 5.709271 4.296608 4.769034 4.113660 6 7 8 9 10 6 C 0.000000 7 H 4.197547 0.000000 8 H 1.096065 4.050497 0.000000 9 C 1.477697 5.640024 2.188099 0.000000 10 O 2.434324 6.360490 3.332703 1.210692 0.000000 11 O 2.319208 6.362475 2.412183 1.377856 2.264548 12 C 3.679642 7.784886 3.864907 2.410297 2.684961 13 H 4.304401 8.271819 4.239131 3.241366 3.699656 14 H 3.992721 8.189169 4.381755 2.595995 2.460113 15 H 4.093537 8.059878 4.330338 2.823799 2.931049 16 C 3.190362 2.163234 2.910599 4.454050 5.289469 17 O 3.560735 2.921710 2.924648 4.738449 5.736258 18 O 3.656291 2.977352 3.691873 4.655940 5.260645 19 C 4.446933 4.287759 4.371219 5.164243 5.766234 20 H 5.222933 4.815662 5.300137 5.857883 6.287681 21 H 5.026373 4.419525 4.721804 5.836373 6.575410 22 H 4.030707 4.895513 3.988632 4.483920 5.070582 11 12 13 14 15 11 O 0.000000 12 C 1.452832 0.000000 13 H 2.002668 1.095194 0.000000 14 H 2.105655 1.095675 1.816364 0.000000 15 H 2.076003 1.093980 1.814383 1.802543 0.000000 16 C 4.959203 6.313931 6.791507 6.910891 6.403038 17 O 4.908483 6.243174 6.540944 6.977364 6.350716 18 O 5.297705 6.504714 7.127010 7.076002 6.386035 19 C 5.551021 6.584621 7.147908 7.295379 6.264710 20 H 6.365696 7.314215 7.960421 7.960994 6.901331 21 H 6.044891 7.111817 7.538178 7.912071 6.831836 22 H 4.742933 5.652988 6.219688 6.403125 5.252379 16 17 18 19 20 16 C 0.000000 17 O 1.207531 0.000000 18 O 1.375984 2.266088 0.000000 19 C 2.411070 2.695036 1.453948 0.000000 20 H 3.237803 3.701193 2.004146 1.095106 0.000000 21 H 2.590054 2.453478 2.107892 1.095628 1.816105 22 H 2.835966 2.967768 2.074799 1.094091 1.814341 21 22 21 H 0.000000 22 H 1.803061 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261870 2.086088 -0.046223 2 1 0 -1.341715 3.182039 -0.052538 3 6 0 0.044240 1.584072 0.399957 4 1 0 0.387251 1.980371 1.368192 5 6 0 -2.298265 1.327643 -0.410835 6 6 0 0.790737 0.726679 -0.306190 7 1 0 -3.258299 1.752158 -0.722247 8 1 0 0.485155 0.305797 -1.270989 9 6 0 2.111938 0.291308 0.192276 10 8 0 2.690716 0.598702 1.210264 11 8 0 2.662395 -0.577320 -0.724768 12 6 0 3.966303 -1.129845 -0.400331 13 1 0 4.325077 -1.487286 -1.371396 14 1 0 4.619722 -0.357077 0.019643 15 1 0 3.826455 -1.949275 0.310843 16 6 0 -2.271619 -0.154844 -0.458834 17 8 0 -2.186769 -0.873393 -1.425590 18 8 0 -2.404986 -0.648250 0.818702 19 6 0 -2.402080 -2.094590 0.967219 20 1 0 -2.872185 -2.238206 1.945806 21 1 0 -2.975648 -2.568564 0.163000 22 1 0 -1.362966 -2.436941 0.958590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4152521 0.4786858 0.4214127 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 407.0594003809 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Product Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998645 0.050845 0.000002 0.011058 Ang= 5.97 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) = -0.224181595521 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9943 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 -0.000058222 0.000125196 -0.000055798 2 1 0.000054710 -0.000009037 -0.000003893 3 6 -0.000006763 -0.000013229 -0.000034800 4 1 -0.000008416 0.000024541 0.000039372 5 6 0.000008996 -0.000084898 0.000077213 6 6 -0.000009998 0.000022574 -0.000078198 7 1 0.000018820 -0.000004909 -0.000032852 8 1 -0.000052747 0.000041658 0.000060047 9 6 -0.000038334 -0.000033184 0.000001514 10 8 0.000028322 -0.000006344 0.000058024 11 8 -0.000015031 -0.000002118 -0.000062379 12 6 -0.000011618 -0.000036329 0.000059513 13 1 -0.000037280 -0.000015991 -0.000011554 14 1 0.000008106 0.000017684 0.000032517 15 1 0.000016678 0.000004388 -0.000028061 16 6 0.000150856 0.000057507 -0.000091567 17 8 -0.000150237 -0.000013234 0.000031653 18 8 0.000110963 -0.000041397 0.000115112 19 6 0.000038144 -0.000039098 -0.000035524 20 1 -0.000020768 -0.000039642 -0.000009296 21 1 0.000028774 0.000030074 -0.000028069 22 1 -0.000054955 0.000015790 -0.000002973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150856 RMS 0.000051682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167132 RMS 0.000050465 Search for a local minimum. Step number 2 out of a maximum of 93 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 1 2 DE= -2.43D-04 DEPred=-2.51D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 5.42D-01 DXNew= 5.0454D-01 1.6248D+00 Trust test= 9.70D-01 RLast= 5.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- -0.00006 0.00021 0.00022 0.00107 0.00142 Eigenvalues --- 0.01571 0.01604 0.01903 0.02095 0.02275 Eigenvalues --- 0.02354 0.03089 0.03315 0.04998 0.05102 Eigenvalues --- 0.06021 0.06027 0.06053 0.06059 0.10261 Eigenvalues --- 0.10355 0.10705 0.10893 0.11322 0.11391 Eigenvalues --- 0.12002 0.12458 0.12745 0.13046 0.14274 Eigenvalues --- 0.14290 0.14602 0.14998 0.15017 0.15159 Eigenvalues --- 0.17656 0.18397 0.21701 0.21894 0.25889 Eigenvalues --- 0.25900 0.26214 0.26239 0.26923 0.27237 Eigenvalues --- 0.27280 0.27377 0.27707 0.27744 0.36479 Eigenvalues --- 0.36745 0.41221 0.41945 0.42920 0.50924 Eigenvalues --- 0.51191 0.76774 0.78385 0.90944 0.92054 Eigenvalue 1 is -6.07D-05 should be greater than 0.000000 Eigenvector: D15 D16 D13 D14 D1 1 0.37487 0.37104 0.36634 0.36250 -0.33860 D3 D2 D4 D17 D18 1 -0.33722 -0.33467 -0.33328 0.02623 0.02583 Use linear search instead of GDIIS. RFO step: Lambda=-2.13868713D-04 EMin=-1.00000000D-04 Quartic linear search produced a step of 0.27829. Iteration 1 RMS(Cart)= 0.16543477 RMS(Int)= 0.08923274 Iteration 2 RMS(Cart)= 0.17547131 RMS(Int)= 0.03161391 Iteration 3 RMS(Cart)= 0.08280990 RMS(Int)= 0.00259083 Iteration 4 RMS(Cart)= 0.00349368 RMS(Int)= 0.00000928 Iteration 5 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000860 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07657 0.00000 0.00062 -0.00117 -0.00055 2.07602 R2 2.77540 0.00010 -0.00086 -0.00311 -0.00397 2.77144 R3 2.52283 0.00017 -0.00008 0.00184 0.00176 2.52459 R4 2.08058 -0.00003 0.00031 -0.00123 -0.00092 2.07966 R5 2.52900 0.00010 0.00027 0.00217 0.00244 2.53144 R6 2.06910 0.00000 0.00040 -0.00236 -0.00195 2.06715 R7 2.80342 0.00001 -0.00028 0.00336 0.00309 2.80650 R8 2.07126 0.00004 0.00021 0.00528 0.00549 2.07675 R9 2.79244 0.00004 0.00030 0.00155 0.00186 2.79430 R10 2.28788 -0.00006 0.00014 0.00056 0.00069 2.28857 R11 2.60377 0.00003 -0.00016 -0.00226 -0.00242 2.60135 R12 2.74545 0.00001 0.00011 0.00019 0.00030 2.74575 R13 2.06962 0.00001 -0.00001 0.00035 0.00034 2.06996 R14 2.07053 -0.00001 -0.00029 -0.00075 -0.00104 2.06949 R15 2.06732 0.00001 -0.00011 0.00007 -0.00004 2.06728 R16 2.28190 0.00007 0.00006 -0.00030 -0.00024 2.28166 R17 2.60023 0.00002 -0.00017 -0.00272 -0.00290 2.59734 R18 2.74756 0.00003 0.00014 0.00061 0.00075 2.74832 R19 2.06945 0.00001 -0.00001 0.00005 0.00005 2.06950 R20 2.07044 -0.00003 -0.00021 -0.00071 -0.00093 2.06951 R21 2.06753 0.00005 -0.00016 0.00023 0.00007 2.06760 A1 1.99026 0.00004 -0.00234 0.00569 0.00335 1.99361 A2 2.10438 -0.00006 -0.00281 -0.00576 -0.00856 2.09582 A3 2.18850 0.00002 0.00515 0.00005 0.00520 2.19370 A4 2.00555 0.00000 -0.00056 0.00256 0.00199 2.00754 A5 2.15885 -0.00001 0.00259 0.00578 0.00835 2.16721 A6 2.11864 0.00000 -0.00207 -0.00836 -0.01044 2.10820 A7 2.13896 -0.00003 -0.00157 0.00597 0.00438 2.14334 A8 2.16834 0.00005 0.00302 -0.01623 -0.01323 2.15511 A9 1.97577 -0.00002 -0.00145 0.01042 0.00895 1.98472 A10 2.15910 -0.00002 0.00067 0.00028 0.00094 2.16004 A11 2.10539 0.00010 -0.00160 -0.00069 -0.00230 2.10309 A12 2.01869 -0.00008 0.00094 0.00041 0.00134 2.02003 A13 2.26043 -0.00003 -0.00047 -0.00309 -0.00356 2.25687 A14 1.89486 0.00004 0.00079 0.00233 0.00311 1.89798 A15 2.12787 -0.00001 -0.00033 0.00079 0.00045 2.12832 A16 2.03720 0.00006 -0.00092 -0.00180 -0.00272 2.03448 A17 1.79274 0.00008 -0.00121 -0.00356 -0.00478 1.78796 A18 1.93114 -0.00005 -0.00127 -0.00376 -0.00503 1.92612 A19 1.89158 -0.00002 0.00227 0.00625 0.00852 1.90010 A20 1.95485 -0.00002 0.00039 0.00115 0.00152 1.95638 A21 1.95391 0.00000 0.00017 0.00038 0.00056 1.95447 A22 1.93408 0.00001 -0.00036 -0.00052 -0.00087 1.93321 A23 2.24185 -0.00002 -0.00008 0.00828 0.00819 2.25004 A24 1.90346 0.00004 0.00027 -0.01181 -0.01155 1.89190 A25 2.13739 -0.00002 -0.00025 0.00379 0.00353 2.14092 A26 2.03908 0.00009 -0.00128 -0.00169 -0.00297 2.03611 A27 1.79351 0.00007 -0.00129 -0.00290 -0.00419 1.78932 A28 1.93298 -0.00005 -0.00125 -0.00307 -0.00432 1.92866 A29 1.88848 -0.00004 0.00252 0.00544 0.00797 1.89644 A30 1.95461 -0.00001 0.00036 0.00101 0.00136 1.95597 A31 1.95381 -0.00001 0.00036 0.00030 0.00066 1.95447 A32 1.93483 0.00003 -0.00067 -0.00079 -0.00145 1.93338 D1 0.91847 0.00002 -0.04344 -0.38105 -0.42450 0.49397 D2 -2.20543 0.00002 -0.03845 -0.38031 -0.41874 -2.62417 D3 -2.21255 -0.00001 -0.04395 -0.37903 -0.42300 -2.63554 D4 0.94674 -0.00001 -0.03896 -0.37829 -0.41724 0.52950 D5 -0.00521 0.00004 -0.00074 -0.00992 -0.01066 -0.01587 D6 3.11916 0.00004 -0.00049 0.00172 0.00122 3.12038 D7 3.12517 0.00007 -0.00019 -0.01200 -0.01218 3.11299 D8 -0.03365 0.00007 0.00006 -0.00036 -0.00029 -0.03394 D9 -0.02329 0.00003 -0.00804 0.01299 0.00496 -0.01833 D10 3.11474 0.00003 -0.01059 0.01075 0.00017 3.11491 D11 3.13710 0.00003 -0.00274 0.01366 0.01090 -3.13518 D12 -0.00805 0.00004 -0.00529 0.01142 0.00611 -0.00194 D13 -1.80828 0.00012 0.03556 0.47917 0.51473 -1.29355 D14 1.36675 0.00008 0.03828 0.47023 0.50850 1.87524 D15 1.31751 0.00012 0.03579 0.48983 0.52562 1.84314 D16 -1.79064 0.00008 0.03850 0.48089 0.51939 -1.27125 D17 -0.00261 -0.00002 -0.03624 0.03980 0.00355 0.00094 D18 -3.13635 -0.00007 -0.03392 0.03635 0.00243 -3.13393 D19 3.13570 -0.00002 -0.03859 0.03773 -0.00087 3.13483 D20 0.00195 -0.00006 -0.03627 0.03428 -0.00199 -0.00004 D21 -3.12943 0.00000 -0.00401 0.00051 -0.00350 -3.13293 D22 0.01930 -0.00004 -0.00190 -0.00260 -0.00450 0.01480 D23 -2.82419 -0.00003 -0.02762 -0.08472 -0.11235 -2.93655 D24 -0.73499 -0.00003 -0.02845 -0.08717 -0.11560 -0.85059 D25 1.38892 -0.00006 -0.02820 -0.08611 -0.11431 1.27461 D26 3.14036 0.00004 -0.00904 0.00468 -0.00437 3.13598 D27 0.02981 0.00000 -0.00652 -0.00375 -0.01027 0.01954 D28 -2.79517 -0.00004 -0.02723 -0.07721 -0.10446 -2.89963 D29 -0.70494 -0.00003 -0.02815 -0.07914 -0.10727 -0.81221 D30 1.41903 -0.00004 -0.02810 -0.07849 -0.10659 1.31244 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 1.112947 0.001800 NO RMS Displacement 0.390125 0.001200 NO Predicted change in Energy=-2.706839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786353 0.399403 -0.198743 2 1 0 -0.432231 1.421076 -0.392811 3 6 0 -2.163651 0.146885 -0.634799 4 1 0 -2.502346 0.758395 -1.484777 5 6 0 0.024953 -0.492558 0.376554 6 6 0 -2.988223 -0.732999 -0.051390 7 1 0 1.055477 -0.259889 0.660244 8 1 0 -2.703525 -1.363360 0.802617 9 6 0 -4.374724 -0.898727 -0.537851 10 8 0 -4.941946 -0.332888 -1.446009 11 8 0 -5.003908 -1.848845 0.234392 12 6 0 -6.382674 -2.154817 -0.107023 13 1 0 -6.713141 -2.746608 0.753455 14 1 0 -6.961334 -1.231796 -0.218760 15 1 0 -6.397029 -2.736142 -1.033629 16 6 0 -0.383111 -1.884130 0.696931 17 8 0 -1.106521 -2.278275 1.579625 18 8 0 0.240439 -2.733198 -0.185899 19 6 0 -0.030338 -4.153290 -0.027329 20 1 0 0.748470 -4.613822 -0.644322 21 1 0 0.052682 -4.444449 1.025125 22 1 0 -1.033608 -4.363208 -0.410077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098581 0.000000 3 C 1.466581 2.163316 0.000000 4 H 2.174256 2.432471 1.100510 0.000000 5 C 1.335955 2.112565 2.494335 3.378857 0.000000 6 C 2.480379 3.360015 1.339582 2.124836 3.052897 7 H 2.136553 2.479484 3.493620 4.277396 1.093890 8 H 2.790270 3.786939 2.153710 3.126417 2.895586 9 C 3.830997 4.576655 2.447763 2.673671 4.512013 10 O 4.400099 4.952085 2.933797 2.672835 5.293138 11 O 4.798958 5.655616 3.578476 4.001382 5.210486 12 C 6.152338 6.948127 4.834929 5.044002 6.637367 13 H 6.777233 7.624523 5.567532 5.918237 7.115104 14 H 6.386831 7.049625 5.009153 5.044426 7.050466 15 H 6.481386 7.298762 5.137354 5.252036 6.947240 16 C 2.485831 3.480565 3.011453 4.029137 1.485137 17 O 3.230334 4.246218 3.450013 4.534340 2.432365 18 O 3.296612 4.213465 3.778364 4.626140 2.320184 19 C 4.618219 5.600772 4.838547 5.688552 3.683359 20 H 5.261810 6.154454 5.580758 6.335209 4.307027 21 H 5.066037 6.053930 5.361700 6.316436 4.004854 22 H 4.773705 5.815487 4.654936 5.435346 4.089165 6 7 8 9 10 6 C 0.000000 7 H 4.133009 0.000000 8 H 1.098971 3.920206 0.000000 9 C 1.478679 5.597376 2.192177 0.000000 10 O 2.433532 6.356941 3.335973 1.211059 0.000000 11 O 2.321587 6.278716 2.418747 1.376574 2.264004 12 C 3.680619 7.713983 3.871691 2.407331 2.681046 13 H 4.310152 8.157443 4.241793 3.248128 3.714945 14 H 4.007795 8.123208 4.380577 2.627415 2.528261 15 H 4.073983 8.033734 4.347218 2.776979 2.839534 16 C 2.944775 2.170032 2.380482 4.292864 5.270818 17 O 2.930681 3.097317 1.997807 4.131344 5.258276 18 O 3.800414 2.738156 3.394193 4.978843 5.848630 19 C 4.521953 4.100038 3.952018 5.452201 6.382163 20 H 5.419893 4.555532 4.957359 6.329327 7.165886 21 H 4.917404 4.318481 4.139964 5.883618 6.925153 22 H 4.138550 4.727270 3.641200 4.814770 5.708917 11 12 13 14 15 11 O 0.000000 12 C 1.452990 0.000000 13 H 1.999221 1.095376 0.000000 14 H 2.101812 1.095126 1.816992 0.000000 15 H 2.082298 1.093958 1.814858 1.801530 0.000000 16 C 4.644023 6.059239 6.388767 6.673609 6.315693 17 O 4.145320 5.540561 5.686482 6.213545 5.918464 18 O 5.334969 6.648788 7.016754 7.356686 6.691385 19 C 5.487747 6.659762 6.873735 7.523994 6.599675 20 H 6.442599 7.562316 7.817667 8.429726 7.398338 21 H 5.738600 6.923727 6.980891 7.814398 6.982518 22 H 4.743485 5.794942 6.018663 6.706734 5.639366 16 17 18 19 20 16 C 0.000000 17 O 1.207403 0.000000 18 O 1.374452 2.266789 0.000000 19 C 2.407921 2.693725 1.454347 0.000000 20 H 3.245096 3.720445 2.001248 1.095131 0.000000 21 H 2.617797 2.518637 2.104807 1.095138 1.816552 22 H 2.791852 2.882911 2.080957 1.094126 1.814795 21 22 21 H 0.000000 22 H 1.801786 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208612 2.175052 -0.077576 2 1 0 -1.356114 3.263668 -0.071284 3 6 0 0.154325 1.750497 0.258604 4 1 0 0.706176 2.436711 0.918674 5 6 0 -2.230146 1.362529 -0.362271 6 6 0 0.730151 0.633185 -0.204558 7 1 0 -3.236648 1.730435 -0.581805 8 1 0 0.227279 -0.082336 -0.870054 9 6 0 2.123645 0.300046 0.161072 10 8 0 2.899025 0.909469 0.863962 11 8 0 2.470600 -0.883440 -0.450436 12 6 0 3.812776 -1.377858 -0.194907 13 1 0 3.915797 -2.175900 -0.938118 14 1 0 4.547557 -0.579496 -0.343280 15 1 0 3.859277 -1.762532 0.828132 16 6 0 -2.109569 -0.116668 -0.417660 17 8 0 -1.593113 -0.804380 -1.265095 18 8 0 -2.736528 -0.644631 0.685652 19 6 0 -2.732045 -2.093845 0.807649 20 1 0 -3.482746 -2.268936 1.585532 21 1 0 -3.009138 -2.559760 -0.143913 22 1 0 -1.734465 -2.415627 1.121341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4243518 0.5024075 0.4135123 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 408.8433885874 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Product Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999339 0.029063 0.014021 0.016740 Ang= 4.17 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) = -0.222121236189 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9943 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 -0.000882395 0.000926466 -0.000759648 2 1 0.000318751 0.000002108 0.000099213 3 6 -0.000708427 0.000603212 0.000232431 4 1 -0.000022262 -0.000268690 -0.000176761 5 6 0.000514308 -0.002027218 0.001030803 6 6 -0.003325129 0.002667391 -0.003273841 7 1 0.000064814 0.000113168 -0.000149992 8 1 -0.005131841 0.000821372 0.001777623 9 6 0.000773043 0.000611942 -0.000038412 10 8 -0.000363455 -0.000121759 -0.000220598 11 8 -0.000276755 -0.000268023 -0.000256899 12 6 0.000095034 -0.000225560 0.000224739 13 1 -0.000173992 0.000055046 -0.000035242 14 1 0.000052444 0.000025648 0.000065370 15 1 0.000031342 0.000046945 -0.000039337 16 6 0.008092463 0.001812463 -0.002824366 17 8 0.000919841 -0.003828483 0.003597262 18 8 -0.000108249 -0.000701856 0.001054521 19 6 0.000129708 -0.000149900 -0.000208984 20 1 -0.000001012 -0.000185278 -0.000032412 21 1 0.000084016 0.000083756 0.000023341 22 1 -0.000082248 0.000007249 -0.000088811 ------------------------------------------------------------------- Cartesian Forces: Max 0.008092463 RMS 0.001634773 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 0.027246745 RMS 0.005783075 Search for a local minimum. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.06D-03 DEPred=-2.71D-04 R=-7.61D+00 Trust test=-7.61D+00 RLast= 1.36D+00 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72155. Iteration 1 RMS(Cart)= 0.17091756 RMS(Int)= 0.05049701 Iteration 2 RMS(Cart)= 0.13004907 RMS(Int)= 0.00739235 Iteration 3 RMS(Cart)= 0.01022567 RMS(Int)= 0.00002681 Iteration 4 RMS(Cart)= 0.00005990 RMS(Int)= 0.00000128 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07602 0.00009 0.00040 0.00000 0.00040 2.07642 R2 2.77144 0.00834 0.00286 0.00000 0.00286 2.77430 R3 2.52459 0.01013 -0.00127 0.00000 -0.00127 2.52332 R4 2.07966 -0.00001 0.00066 0.00000 0.00066 2.08032 R5 2.53144 0.00197 -0.00176 0.00000 -0.00176 2.52968 R6 2.06715 0.00005 0.00141 0.00000 0.00141 2.06856 R7 2.80650 0.00062 -0.00223 0.00000 -0.00223 2.80427 R8 2.07675 -0.00042 -0.00396 0.00000 -0.00396 2.07279 R9 2.79430 -0.00004 -0.00134 0.00000 -0.00134 2.79296 R10 2.28857 0.00028 -0.00050 0.00000 -0.00050 2.28807 R11 2.60135 0.00035 0.00175 0.00000 0.00175 2.60310 R12 2.74575 -0.00003 -0.00022 0.00000 -0.00022 2.74554 R13 2.06996 0.00000 -0.00025 0.00000 -0.00025 2.06971 R14 2.06949 -0.00001 0.00075 0.00000 0.00075 2.07024 R15 2.06728 0.00001 0.00003 0.00000 0.00003 2.06731 R16 2.28166 0.00333 0.00017 0.00000 0.00017 2.28184 R17 2.59734 0.00011 0.00209 0.00000 0.00209 2.59943 R18 2.74832 0.00018 -0.00054 0.00000 -0.00054 2.74777 R19 2.06950 0.00010 -0.00003 0.00000 -0.00003 2.06946 R20 2.06951 0.00001 0.00067 0.00000 0.00067 2.07018 R21 2.06760 0.00011 -0.00005 0.00000 -0.00005 2.06755 A1 1.99361 -0.01327 -0.00242 0.00000 -0.00242 1.99119 A2 2.09582 -0.01400 0.00618 0.00000 0.00618 2.10200 A3 2.19370 0.02725 -0.00375 0.00000 -0.00375 2.18994 A4 2.00754 -0.00970 -0.00143 0.00000 -0.00143 2.00611 A5 2.16721 0.01977 -0.00603 0.00000 -0.00603 2.16118 A6 2.10820 -0.01011 0.00753 0.00000 0.00754 2.11573 A7 2.14334 -0.01084 -0.00316 0.00000 -0.00316 2.14019 A8 2.15511 0.02138 0.00955 0.00000 0.00955 2.16466 A9 1.98472 -0.01053 -0.00646 0.00000 -0.00645 1.97826 A10 2.16004 0.00622 -0.00067 0.00000 -0.00067 2.15936 A11 2.10309 -0.00339 0.00166 0.00000 0.00166 2.10475 A12 2.02003 -0.00285 -0.00097 0.00000 -0.00097 2.01906 A13 2.25687 0.00036 0.00257 0.00000 0.00257 2.25944 A14 1.89798 0.00002 -0.00225 0.00000 -0.00225 1.89573 A15 2.12832 -0.00038 -0.00033 0.00000 -0.00033 2.12799 A16 2.03448 0.00015 0.00197 0.00000 0.00197 2.03644 A17 1.78796 0.00031 0.00345 0.00000 0.00345 1.79141 A18 1.92612 -0.00018 0.00363 0.00000 0.00363 1.92975 A19 1.90010 -0.00005 -0.00615 0.00000 -0.00615 1.89395 A20 1.95638 -0.00011 -0.00110 0.00000 -0.00110 1.95528 A21 1.95447 0.00002 -0.00040 0.00000 -0.00040 1.95407 A22 1.93321 0.00002 0.00063 0.00000 0.00063 1.93384 A23 2.25004 0.00323 -0.00591 0.00000 -0.00591 2.24413 A24 1.89190 -0.00054 0.00834 0.00000 0.00834 1.90024 A25 2.14092 -0.00274 -0.00255 0.00000 -0.00255 2.13837 A26 2.03611 0.00058 0.00214 0.00000 0.00214 2.03825 A27 1.78932 0.00028 0.00302 0.00000 0.00303 1.79234 A28 1.92866 -0.00019 0.00312 0.00000 0.00312 1.93178 A29 1.89644 -0.00006 -0.00575 0.00000 -0.00575 1.89070 A30 1.95597 -0.00005 -0.00098 0.00000 -0.00098 1.95499 A31 1.95447 -0.00008 -0.00048 0.00000 -0.00048 1.95400 A32 1.93338 0.00009 0.00105 0.00000 0.00104 1.93442 D1 0.49397 0.00172 0.30630 0.00000 0.30630 0.80027 D2 -2.62417 0.00357 0.30214 0.00000 0.30214 -2.32203 D3 -2.63554 0.00422 0.30521 0.00000 0.30521 -2.33033 D4 0.52950 0.00606 0.30106 0.00000 0.30105 0.83056 D5 -0.01587 0.00120 0.00769 0.00000 0.00769 -0.00818 D6 3.12038 0.00372 -0.00088 0.00000 -0.00088 3.11950 D7 3.11299 -0.00140 0.00879 0.00000 0.00879 3.12177 D8 -0.03394 0.00112 0.00021 0.00000 0.00021 -0.03373 D9 -0.01833 0.00125 -0.00358 0.00000 -0.00358 -0.02191 D10 3.11491 -0.00015 -0.00013 0.00000 -0.00013 3.11479 D11 -3.13518 0.00316 -0.00787 0.00000 -0.00786 3.14014 D12 -0.00194 0.00176 -0.00441 0.00000 -0.00441 -0.00635 D13 -1.29355 -0.00349 -0.37140 0.00000 -0.37140 -1.66496 D14 1.87524 -0.00106 -0.36691 0.00000 -0.36690 1.50834 D15 1.84314 -0.00119 -0.37926 0.00000 -0.37927 1.46387 D16 -1.27125 0.00124 -0.37477 0.00000 -0.37477 -1.64601 D17 0.00094 0.00064 -0.00256 0.00000 -0.00256 -0.00162 D18 -3.13393 0.00045 -0.00175 0.00000 -0.00175 -3.13568 D19 3.13483 -0.00061 0.00062 0.00000 0.00062 3.13546 D20 -0.00004 -0.00080 0.00144 0.00000 0.00144 0.00140 D21 -3.13293 -0.00002 0.00253 0.00000 0.00253 -3.13040 D22 0.01480 -0.00019 0.00325 0.00000 0.00325 0.01804 D23 -2.93655 0.00005 0.08107 0.00000 0.08107 -2.85548 D24 -0.85059 0.00001 0.08341 0.00000 0.08341 -0.76718 D25 1.27461 -0.00011 0.08248 0.00000 0.08248 1.35709 D26 3.13598 -0.00100 0.00316 0.00000 0.00316 3.13914 D27 0.01954 0.00113 0.00741 0.00000 0.00741 0.02695 D28 -2.89963 -0.00002 0.07537 0.00000 0.07538 -2.82426 D29 -0.81221 -0.00001 0.07740 0.00000 0.07740 -0.73481 D30 1.31244 -0.00005 0.07691 0.00000 0.07691 1.38935 Item Value Threshold Converged? Maximum Force 0.027247 0.000450 NO RMS Force 0.005783 0.000300 NO Maximum Displacement 0.751124 0.001800 NO RMS Displacement 0.284759 0.001200 NO Predicted change in Energy=-1.903943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793076 0.368708 -0.107489 2 1 0 -0.518292 1.420843 -0.265131 3 6 0 -2.107703 0.004972 -0.650405 4 1 0 -2.305563 0.368827 -1.670382 5 6 0 0.043363 -0.462243 0.519308 6 6 0 -3.025966 -0.694995 0.026961 7 1 0 1.022875 -0.144523 0.890573 8 1 0 -2.872106 -1.077984 1.043219 9 6 0 -4.341318 -0.992979 -0.577564 10 8 0 -4.773596 -0.690385 -1.667333 11 8 0 -5.088893 -1.712435 0.328536 12 6 0 -6.419364 -2.113298 -0.095733 13 1 0 -6.902516 -2.379738 0.850383 14 1 0 -6.929227 -1.284027 -0.598246 15 1 0 -6.326160 -2.974270 -0.764179 16 6 0 -0.256996 -1.888438 0.798386 17 8 0 -0.709044 -2.379856 1.804470 18 8 0 0.104113 -2.641417 -0.294675 19 6 0 -0.115141 -4.075953 -0.203456 20 1 0 0.529880 -4.468878 -0.996444 21 1 0 0.174879 -4.449632 0.784651 22 1 0 -1.172789 -4.275541 -0.399929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098792 0.000000 3 C 1.468096 2.163181 0.000000 4 H 2.174913 2.505156 1.100859 0.000000 5 C 1.335285 2.115847 2.492710 3.317058 0.000000 6 C 2.476962 3.294012 1.338651 2.128772 3.117268 7 H 2.134763 2.482180 3.492489 4.230900 1.094635 8 H 2.781980 3.673738 2.150690 3.126957 3.025488 9 C 3.829515 4.532072 2.447498 2.681989 4.550850 10 O 4.404467 4.952885 2.936776 2.685727 5.294955 11 O 4.793258 5.573174 3.577053 4.009271 5.285776 12 C 6.149440 6.880516 4.835820 5.056068 6.698590 13 H 6.767328 7.513128 5.561424 5.919530 7.213295 14 H 6.373753 6.966159 4.991125 5.025900 7.109238 15 H 6.497827 7.300506 5.165676 5.306854 6.966235 16 C 2.490522 3.485782 3.018131 3.922587 1.483958 17 O 3.349217 4.331852 3.697305 4.709430 2.427962 18 O 3.146560 4.109770 3.467283 4.093981 2.327028 19 C 4.497090 5.511905 4.563335 5.167775 3.688688 20 H 5.093397 6.026798 5.204990 5.647771 4.311303 21 H 4.994922 6.003748 5.207021 5.949565 3.998371 22 H 4.668914 5.735445 4.388576 4.946452 4.106735 6 7 8 9 10 6 C 0.000000 7 H 4.176357 0.000000 8 H 1.096874 4.008182 0.000000 9 C 1.477970 5.625822 2.189234 0.000000 10 O 2.434104 6.359239 3.333615 1.210794 0.000000 11 O 2.319871 6.334662 2.414010 1.377499 2.264397 12 C 3.679917 7.761172 3.866798 2.409471 2.683870 13 H 4.306277 8.234659 4.239806 3.243743 3.704741 14 H 3.996659 8.170127 4.381448 2.604306 2.478326 15 H 4.088065 8.046985 4.335098 2.810682 2.905558 16 C 3.112330 2.165134 2.748742 4.401906 5.283444 17 O 3.371413 2.971777 2.636895 4.559708 5.606096 18 O 3.699919 2.912630 3.618309 4.749656 5.429803 19 C 4.467312 4.236522 4.259446 5.244546 5.941903 20 H 5.285224 4.743830 5.218419 5.998826 6.546293 21 H 4.991673 4.389108 4.551811 5.848087 6.680686 22 H 4.054234 4.853004 3.898042 4.565780 5.236933 11 12 13 14 15 11 O 0.000000 12 C 1.452876 0.000000 13 H 2.001710 1.095245 0.000000 14 H 2.104587 1.095522 1.816540 0.000000 15 H 2.077759 1.093974 1.814515 1.802261 0.000000 16 C 4.857877 6.230955 6.663859 6.843578 6.360455 17 O 4.669787 6.024084 6.266528 6.757556 6.205101 18 O 5.312129 6.547843 7.104399 7.169556 6.455976 19 C 5.532400 6.603549 7.075040 7.374448 6.332841 20 H 6.397200 7.392701 7.938248 8.120352 7.020903 21 H 5.950428 7.051070 7.374165 7.899480 6.843908 22 H 4.736671 5.682815 6.163369 6.490382 5.327590 16 17 18 19 20 16 C 0.000000 17 O 1.207495 0.000000 18 O 1.375558 2.266285 0.000000 19 C 2.410194 2.694668 1.454059 0.000000 20 H 3.240256 3.707299 2.003340 1.095113 0.000000 21 H 2.597387 2.470895 2.107034 1.095491 1.816231 22 H 2.823632 2.944157 2.076516 1.094101 1.814467 21 22 21 H 0.000000 22 H 1.802705 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253160 2.110028 -0.075130 2 1 0 -1.357632 3.203769 -0.087771 3 6 0 0.069825 1.639422 0.353293 4 1 0 0.470839 2.135410 1.250552 5 6 0 -2.280045 1.328438 -0.418072 6 6 0 0.769959 0.697193 -0.290139 7 1 0 -3.254390 1.730160 -0.713870 8 1 0 0.410047 0.176225 -1.185789 9 6 0 2.112000 0.300902 0.185547 10 8 0 2.745189 0.711873 1.132224 11 8 0 2.606826 -0.672044 -0.654707 12 6 0 3.921890 -1.201479 -0.336660 13 1 0 4.211908 -1.698598 -1.268498 14 1 0 4.609533 -0.390682 -0.072225 15 1 0 3.820347 -1.910077 0.490598 16 6 0 -2.219210 -0.153806 -0.455265 17 8 0 -1.998900 -0.874964 -1.398366 18 8 0 -2.502437 -0.642433 0.799002 19 6 0 -2.492819 -2.087889 0.956648 20 1 0 -3.052821 -2.232264 1.886608 21 1 0 -2.980377 -2.573329 0.104160 22 1 0 -1.453526 -2.416936 1.049683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4086607 0.4861070 0.4207346 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 407.4760948325 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Product Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.013260 0.004456 0.003783 Ang= 1.66 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 -0.016112 -0.009741 -0.012857 Ang= -2.61 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) = -0.224232154961 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 0.9943 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 -0.000200604 0.000271047 -0.000171104 2 1 0.000107340 -0.000015128 0.000031849 3 6 -0.000056274 0.000127484 -0.000038949 4 1 -0.000024680 -0.000041820 0.000014287 5 6 0.000114920 -0.000328749 0.000215720 6 6 -0.000327246 0.000135401 -0.000300335 7 1 0.000027846 0.000011132 -0.000052928 8 1 -0.000195092 0.000002092 0.000363467 9 6 0.000078411 0.000062017 0.000009930 10 8 -0.000014569 -0.000041347 0.000007359 11 8 -0.000041890 -0.000044187 -0.000089439 12 6 0.000000785 -0.000057299 0.000088625 13 1 -0.000059189 -0.000005712 -0.000017441 14 1 0.000015790 0.000018829 0.000038425 15 1 0.000018512 0.000011241 -0.000030258 16 6 0.000791133 0.000272981 -0.000385221 17 8 -0.000361586 -0.000158993 0.000202214 18 8 0.000123036 -0.000156781 0.000233634 19 6 0.000044060 -0.000060145 -0.000061731 20 1 -0.000018277 -0.000059704 -0.000016895 21 1 0.000038055 0.000041410 -0.000020721 22 1 -0.000060479 0.000016231 -0.000020487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791133 RMS 0.000171460 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 0.000917442 RMS 0.000236802 Search for a local minimum. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00022 0.00024 0.00127 0.00358 Eigenvalues --- 0.01572 0.01605 0.01912 0.02164 0.02353 Eigenvalues --- 0.02394 0.03090 0.03353 0.05002 0.05108 Eigenvalues --- 0.06021 0.06028 0.06053 0.06061 0.10279 Eigenvalues --- 0.10380 0.10708 0.10909 0.11326 0.11391 Eigenvalues --- 0.12018 0.12495 0.12860 0.13183 0.14290 Eigenvalues --- 0.14318 0.14616 0.15014 0.15072 0.17655 Eigenvalues --- 0.18067 0.18635 0.21740 0.21903 0.25891 Eigenvalues --- 0.25901 0.26215 0.26241 0.26958 0.27257 Eigenvalues --- 0.27282 0.27707 0.27743 0.28354 0.36486 Eigenvalues --- 0.36745 0.41233 0.41982 0.43330 0.50929 Eigenvalues --- 0.51199 0.76775 0.79765 0.90954 0.92266 RFO step: Lambda=-1.40031917D-04 EMin= 9.50474229D-05 Quartic linear search produced a step of 0.06546. Iteration 1 RMS(Cart)= 0.12964905 RMS(Int)= 0.01626289 Iteration 2 RMS(Cart)= 0.04157961 RMS(Int)= 0.00071015 Iteration 3 RMS(Cart)= 0.00115773 RMS(Int)= 0.00000314 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07642 0.00001 -0.00001 0.00004 0.00003 2.07645 R2 2.77430 0.00048 -0.00007 -0.00079 -0.00087 2.77343 R3 2.52332 0.00074 0.00003 0.00012 0.00015 2.52347 R4 2.08032 -0.00002 -0.00002 0.00009 0.00007 2.08039 R5 2.52968 0.00035 0.00004 0.00024 0.00028 2.52996 R6 2.06856 0.00001 -0.00004 -0.00082 -0.00085 2.06771 R7 2.80427 -0.00002 0.00006 0.00096 0.00102 2.80529 R8 2.07279 0.00031 0.00010 0.00254 0.00264 2.07543 R9 2.79296 0.00001 0.00003 0.00100 0.00103 2.79399 R10 2.28807 -0.00001 0.00001 0.00022 0.00023 2.28830 R11 2.60310 0.00007 -0.00004 -0.00084 -0.00088 2.60221 R12 2.74554 0.00001 0.00001 0.00015 0.00016 2.74570 R13 2.06971 0.00001 0.00001 0.00011 0.00012 2.06983 R14 2.07024 -0.00001 -0.00002 -0.00092 -0.00094 2.06930 R15 2.06731 0.00001 0.00000 0.00005 0.00005 2.06736 R16 2.28184 0.00037 0.00000 -0.00019 -0.00020 2.28164 R17 2.59943 0.00006 -0.00005 -0.00083 -0.00089 2.59854 R18 2.74777 0.00005 0.00001 0.00035 0.00036 2.74814 R19 2.06946 0.00002 0.00000 0.00004 0.00004 2.06950 R20 2.07018 -0.00002 -0.00002 -0.00077 -0.00078 2.06939 R21 2.06755 0.00006 0.00000 0.00016 0.00016 2.06771 A1 1.99119 -0.00034 0.00006 0.00014 0.00020 1.99139 A2 2.10200 -0.00058 -0.00016 -0.00291 -0.00306 2.09893 A3 2.18994 0.00092 0.00009 0.00275 0.00285 2.19279 A4 2.00611 -0.00026 0.00004 -0.00092 -0.00088 2.00523 A5 2.16118 0.00062 0.00015 0.00417 0.00432 2.16550 A6 2.11573 -0.00035 -0.00019 -0.00331 -0.00350 2.11223 A7 2.14019 -0.00039 0.00008 0.00151 0.00159 2.14177 A8 2.16466 0.00072 -0.00024 -0.00557 -0.00581 2.15885 A9 1.97826 -0.00033 0.00016 0.00411 0.00427 1.98253 A10 2.15936 0.00021 0.00002 0.00100 0.00101 2.16038 A11 2.10475 -0.00006 -0.00004 -0.00096 -0.00100 2.10375 A12 2.01906 -0.00015 0.00002 -0.00004 -0.00001 2.01905 A13 2.25944 0.00002 -0.00006 -0.00141 -0.00147 2.25797 A14 1.89573 0.00003 0.00006 0.00174 0.00180 1.89753 A15 2.12799 -0.00005 0.00001 -0.00033 -0.00032 2.12767 A16 2.03644 0.00007 -0.00005 -0.00263 -0.00268 2.03377 A17 1.79141 0.00011 -0.00009 -0.00376 -0.00386 1.78756 A18 1.92975 -0.00007 -0.00009 -0.00488 -0.00497 1.92478 A19 1.89395 -0.00002 0.00016 0.00775 0.00791 1.90186 A20 1.95528 -0.00004 0.00003 0.00120 0.00122 1.95650 A21 1.95407 0.00001 0.00001 0.00062 0.00063 1.95470 A22 1.93384 0.00001 -0.00002 -0.00095 -0.00097 1.93287 A23 2.24413 -0.00005 0.00015 0.00481 0.00496 2.24909 A24 1.90024 0.00020 -0.00021 -0.00563 -0.00584 1.89440 A25 2.13837 -0.00015 0.00006 0.00092 0.00099 2.13936 A26 2.03825 0.00016 -0.00005 -0.00184 -0.00190 2.03635 A27 1.79234 0.00010 -0.00008 -0.00287 -0.00295 1.78939 A28 1.93178 -0.00007 -0.00008 -0.00369 -0.00377 1.92800 A29 1.89070 -0.00004 0.00015 0.00606 0.00621 1.89690 A30 1.95499 -0.00001 0.00002 0.00103 0.00104 1.95604 A31 1.95400 -0.00002 0.00001 0.00021 0.00022 1.95421 A32 1.93442 0.00004 -0.00003 -0.00073 -0.00076 1.93367 D1 0.80027 0.00017 -0.00774 -0.07315 -0.08089 0.71937 D2 -2.32203 0.00026 -0.00763 -0.06977 -0.07740 -2.39943 D3 -2.33033 0.00020 -0.00771 -0.07106 -0.07877 -2.40910 D4 0.83056 0.00029 -0.00760 -0.06768 -0.07528 0.75528 D5 -0.00818 0.00018 -0.00019 -0.00552 -0.00571 -0.01389 D6 3.11950 0.00026 0.00002 -0.00046 -0.00044 3.11906 D7 3.12177 0.00015 -0.00022 -0.00771 -0.00793 3.11384 D8 -0.03373 0.00024 -0.00001 -0.00266 -0.00266 -0.03639 D9 -0.02191 0.00008 0.00009 -0.00121 -0.00112 -0.02304 D10 3.11479 0.00003 0.00000 -0.00226 -0.00225 3.11254 D11 3.14014 0.00017 0.00020 0.00234 0.00254 -3.14051 D12 -0.00635 0.00013 0.00011 0.00130 0.00141 -0.00494 D13 -1.66496 0.00018 0.00938 0.24963 0.25901 -1.40595 D14 1.50834 0.00013 0.00927 0.24592 0.25519 1.76353 D15 1.46387 0.00026 0.00958 0.25425 0.26384 1.72771 D16 -1.64601 0.00021 0.00947 0.25055 0.26002 -1.38600 D17 -0.00162 0.00001 0.00006 -0.00649 -0.00643 -0.00805 D18 -3.13568 -0.00005 0.00004 -0.00686 -0.00681 3.14069 D19 3.13546 -0.00003 -0.00002 -0.00745 -0.00746 3.12799 D20 0.00140 -0.00009 -0.00004 -0.00781 -0.00785 -0.00645 D21 -3.13040 -0.00001 -0.00006 -0.00226 -0.00232 -3.13273 D22 0.01804 -0.00007 -0.00008 -0.00259 -0.00267 0.01538 D23 -2.85548 -0.00001 -0.00205 -0.10377 -0.10583 -2.96130 D24 -0.76718 -0.00002 -0.00211 -0.10677 -0.10886 -0.87604 D25 1.35709 -0.00007 -0.00208 -0.10597 -0.10806 1.24903 D26 3.13914 0.00006 -0.00008 -0.00232 -0.00240 3.13674 D27 0.02695 0.00001 -0.00019 -0.00585 -0.00603 0.02092 D28 -2.82426 -0.00003 -0.00190 -0.08001 -0.08192 -2.90618 D29 -0.73481 -0.00002 -0.00196 -0.08218 -0.08413 -0.81894 D30 1.38935 -0.00004 -0.00194 -0.08146 -0.08340 1.30594 Item Value Threshold Converged? Maximum Force 0.000917 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.510684 0.001800 NO RMS Displacement 0.163490 0.001200 NO Predicted change in Energy=-1.036533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811215 0.364109 -0.146303 2 1 0 -0.505823 1.407554 -0.305480 3 6 0 -2.152438 0.048518 -0.651754 4 1 0 -2.396028 0.493651 -1.628735 5 6 0 0.018586 -0.496656 0.448432 6 6 0 -3.046781 -0.697100 0.008995 7 1 0 1.020864 -0.215142 0.785220 8 1 0 -2.852629 -1.161345 0.985201 9 6 0 -4.391141 -0.935985 -0.558135 10 8 0 -4.868235 -0.537881 -1.597470 11 8 0 -5.104582 -1.727344 0.314202 12 6 0 -6.456642 -2.078293 -0.085623 13 1 0 -6.863117 -2.527294 0.826998 14 1 0 -7.008923 -1.181294 -0.384715 15 1 0 -6.408738 -2.796544 -0.909429 16 6 0 -0.325292 -1.913804 0.726228 17 8 0 -0.979286 -2.371097 1.632302 18 8 0 0.266852 -2.703241 -0.231385 19 6 0 0.047942 -4.136785 -0.122415 20 1 0 0.795369 -4.544213 -0.811380 21 1 0 0.211413 -4.471916 0.907224 22 1 0 -0.972796 -4.361139 -0.446455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098808 0.000000 3 C 1.467637 2.162921 0.000000 4 H 2.173941 2.481753 1.100896 0.000000 5 C 1.335363 2.114096 2.494187 3.335520 0.000000 6 C 2.479523 3.314352 1.338800 2.126859 3.103184 7 H 2.135364 2.480633 3.493459 4.243197 1.094183 8 H 2.788312 3.711145 2.152594 3.127325 2.995632 9 C 3.830891 4.544415 2.447407 2.677783 4.544434 10 O 4.402145 4.948191 2.934926 2.678963 5.297965 11 O 4.797837 5.600015 3.577976 4.005507 5.270622 12 C 6.151411 6.900124 4.834253 5.048235 6.686955 13 H 6.777392 7.561793 5.568842 5.925505 7.185028 14 H 6.391925 6.999909 5.016891 5.062789 7.109764 15 H 6.473357 7.272111 5.126096 5.238762 6.960155 16 C 2.487231 3.482589 3.014632 3.953434 1.484497 17 O 3.266961 4.272864 3.528135 4.565994 2.431219 18 O 3.252399 4.183437 3.688069 4.389036 2.322241 19 C 4.582223 5.574931 4.758007 5.448204 3.684735 20 H 5.207213 6.113311 5.459691 6.019399 4.309668 21 H 5.053991 6.045928 5.334091 6.155217 4.006291 22 H 4.737528 5.789279 4.569331 5.195418 4.088752 6 7 8 9 10 6 C 0.000000 7 H 4.168997 0.000000 8 H 1.098269 3.992398 0.000000 9 C 1.478516 5.622634 2.190820 0.000000 10 O 2.433881 6.361042 3.334901 1.210918 0.000000 11 O 2.321443 6.326902 2.416999 1.377032 2.263885 12 C 3.680191 7.755178 3.869931 2.407162 2.679849 13 H 4.310819 8.216139 4.239676 3.249849 3.716902 14 H 4.010988 8.171883 4.376282 2.634963 2.543089 15 H 4.068652 8.045772 4.348494 2.766909 2.819239 16 C 3.066152 2.168194 2.649659 4.374568 5.284985 17 O 3.116396 3.060439 2.321993 4.300966 5.377362 18 O 3.881049 2.791533 3.686283 4.992680 5.737951 19 C 4.628824 4.141215 4.300391 5.490030 6.268707 20 H 5.498673 4.619614 5.289554 6.323237 6.981765 21 H 5.066742 4.334769 4.511575 5.986116 6.895864 22 H 4.234859 4.762457 3.977699 4.840376 5.578224 11 12 13 14 15 11 O 0.000000 12 C 1.452960 0.000000 13 H 1.998831 1.095308 0.000000 14 H 2.100755 1.095024 1.816927 0.000000 15 H 2.083575 1.094000 1.814974 1.801272 0.000000 16 C 4.800639 6.187052 6.567318 6.814814 6.361046 17 O 4.378340 5.747906 5.940738 6.468424 6.010020 18 O 5.486559 6.754049 7.210241 7.434832 6.710584 19 C 5.704782 6.822635 7.159230 7.655264 6.641110 20 H 6.634086 7.694098 8.087314 8.508715 7.413711 21 H 6.012000 7.153889 7.337367 8.039313 7.066363 22 H 4.958541 5.950980 6.299250 6.822760 5.675541 16 17 18 19 20 16 C 0.000000 17 O 1.207392 0.000000 18 O 1.375088 2.266386 0.000000 19 C 2.408557 2.692932 1.454251 0.000000 20 H 3.246409 3.720674 2.001226 1.095133 0.000000 21 H 2.620067 2.521298 2.104214 1.095076 1.816543 22 H 2.789964 2.877767 2.081251 1.094185 1.814688 21 22 21 H 0.000000 22 H 1.801962 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191137 2.138592 -0.108587 2 1 0 -1.294462 3.232198 -0.135560 3 6 0 0.135958 1.672218 0.310072 4 1 0 0.582352 2.233883 1.145079 5 6 0 -2.226106 1.356847 -0.426247 6 6 0 0.794551 0.662732 -0.272661 7 1 0 -3.204610 1.756902 -0.708602 8 1 0 0.393372 0.073401 -1.108089 9 6 0 2.145929 0.281028 0.190035 10 8 0 2.821141 0.764451 1.071349 11 8 0 2.591109 -0.776935 -0.570719 12 6 0 3.908355 -1.298761 -0.248769 13 1 0 4.104971 -1.975611 -1.087169 14 1 0 4.637558 -0.483444 -0.197781 15 1 0 3.856180 -1.832191 0.704943 16 6 0 -2.163494 -0.126242 -0.442303 17 8 0 -1.725652 -0.856809 -1.298085 18 8 0 -2.740446 -0.600767 0.712175 19 6 0 -2.779292 -2.045163 0.876666 20 1 0 -3.481624 -2.170769 1.707491 21 1 0 -3.136486 -2.525503 -0.040328 22 1 0 -1.775049 -2.395900 1.133026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4371844 0.4811448 0.4099426 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 407.1089740087 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Product Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 0.010378 0.010972 0.012252 Ang= 2.23 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) = -0.224317795872 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9943 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 -0.000541079 0.000545644 -0.000281727 2 1 0.000137434 0.000011754 -0.000035991 3 6 -0.000327405 0.000358983 -0.000055679 4 1 0.000010729 -0.000117632 -0.000028080 5 6 0.000124771 -0.001082540 0.000727458 6 6 -0.000993670 0.000772440 -0.000847397 7 1 0.000076943 0.000054594 -0.000172812 8 1 -0.000496367 -0.000116192 0.000849734 9 6 0.000395700 0.000221683 0.000110103 10 8 -0.000152422 -0.000073505 -0.000210126 11 8 -0.000117034 -0.000038134 -0.000257988 12 6 0.000025687 -0.000132296 0.000244752 13 1 -0.000173217 -0.000007022 -0.000034506 14 1 0.000042687 0.000037645 0.000055044 15 1 0.000048256 0.000000780 -0.000034180 16 6 0.002253375 0.001134731 -0.001153716 17 8 -0.000520535 -0.000890703 0.000862283 18 8 0.000102285 -0.000615545 0.000500130 19 6 0.000092999 -0.000028275 -0.000202314 20 1 -0.000001614 -0.000140351 -0.000016515 21 1 0.000052086 0.000072070 0.000012771 22 1 -0.000039608 0.000031870 -0.000031246 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253375 RMS 0.000503031 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 0.004345353 RMS 0.000963010 Search for a local minimum. Step number 5 out of a maximum of 93 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 3 4 5 DE= -8.56D-05 DEPred=-1.04D-04 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 4.2426D-01 1.7749D+00 Trust test= 8.26D-01 RLast= 5.92D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00007 0.00022 0.00028 0.00131 0.00260 Eigenvalues --- 0.01571 0.01605 0.01896 0.02097 0.02297 Eigenvalues --- 0.02355 0.03106 0.03437 0.05023 0.05106 Eigenvalues --- 0.06021 0.06027 0.06054 0.06059 0.10293 Eigenvalues --- 0.10350 0.10709 0.10909 0.11317 0.11391 Eigenvalues --- 0.12012 0.12496 0.12917 0.13090 0.14291 Eigenvalues --- 0.14316 0.14621 0.15014 0.15072 0.17656 Eigenvalues --- 0.18390 0.21666 0.21873 0.23700 0.25891 Eigenvalues --- 0.25900 0.26214 0.26240 0.26996 0.27240 Eigenvalues --- 0.27280 0.27707 0.27743 0.33153 0.36552 Eigenvalues --- 0.36748 0.41337 0.42047 0.44466 0.50925 Eigenvalues --- 0.51196 0.76837 0.81460 0.90980 0.92662 Eigenvalue 1 is 6.58D-05 Eigenvector: D15 D16 D13 D14 D24 1 -0.45934 -0.45277 -0.45099 -0.44441 0.21400 D25 D23 D29 D30 D28 1 0.21262 0.20823 0.12314 0.12211 0.11998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.43515977D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.31673 0.68327 Iteration 1 RMS(Cart)= 0.23501932 RMS(Int)= 0.31417058 Iteration 2 RMS(Cart)= 0.13488244 RMS(Int)= 0.26346139 Iteration 3 RMS(Cart)= 0.14069445 RMS(Int)= 0.21818327 Iteration 4 RMS(Cart)= 0.11756681 RMS(Int)= 0.17421915 Iteration 5 RMS(Cart)= 0.11326103 RMS(Int)= 0.13034891 Iteration 6 RMS(Cart)= 0.11149232 RMS(Int)= 0.08655282 Iteration 7 RMS(Cart)= 0.11193251 RMS(Int)= 0.04298756 Iteration 8 RMS(Cart)= 0.11048513 RMS(Int)= 0.00699659 Iteration 9 RMS(Cart)= 0.01116540 RMS(Int)= 0.00008749 Iteration 10 RMS(Cart)= 0.00005843 RMS(Int)= 0.00008296 Iteration 11 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008296 Iteration 1 RMS(Cart)= 0.22813757 RMS(Int)= 0.27321122 Iteration 2 RMS(Cart)= 0.13567473 RMS(Int)= 0.22382342 Iteration 3 RMS(Cart)= 0.13019532 RMS(Int)= 0.17934980 Iteration 4 RMS(Cart)= 0.11693296 RMS(Int)= 0.13550652 Iteration 5 RMS(Cart)= 0.11306492 RMS(Int)= 0.09168250 Iteration 6 RMS(Cart)= 0.11130796 RMS(Int)= 0.04805793 Iteration 7 RMS(Cart)= 0.11176963 RMS(Int)= 0.00830873 Iteration 8 RMS(Cart)= 0.01588189 RMS(Int)= 0.00010100 Iteration 9 RMS(Cart)= 0.00015696 RMS(Int)= 0.00006489 Iteration 10 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006489 ITry= 2 IFail=0 DXMaxC= 3.60D+00 DCOld= 4.08D+00 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.21790042 RMS(Int)= 0.23237636 Iteration 2 RMS(Cart)= 0.13876562 RMS(Int)= 0.18451929 Iteration 3 RMS(Cart)= 0.12270692 RMS(Int)= 0.14072441 Iteration 4 RMS(Cart)= 0.11652642 RMS(Int)= 0.09695313 Iteration 5 RMS(Cart)= 0.11285860 RMS(Int)= 0.05327194 Iteration 6 RMS(Cart)= 0.11112618 RMS(Int)= 0.01158483 Iteration 7 RMS(Cart)= 0.02542496 RMS(Int)= 0.00033019 Iteration 8 RMS(Cart)= 0.00056226 RMS(Int)= 0.00004899 Iteration 9 RMS(Cart)= 0.00000020 RMS(Int)= 0.00004899 ITry= 3 IFail=0 DXMaxC= 3.10D+00 DCOld= 3.60D+00 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.20678983 RMS(Int)= 0.19176832 Iteration 2 RMS(Cart)= 0.13799532 RMS(Int)= 0.14555692 Iteration 3 RMS(Cart)= 0.12056969 RMS(Int)= 0.10191305 Iteration 4 RMS(Cart)= 0.11621361 RMS(Int)= 0.05823568 Iteration 5 RMS(Cart)= 0.11261520 RMS(Int)= 0.01573139 Iteration 6 RMS(Cart)= 0.03596361 RMS(Int)= 0.00076155 Iteration 7 RMS(Cart)= 0.00128145 RMS(Int)= 0.00003526 Iteration 8 RMS(Cart)= 0.00000086 RMS(Int)= 0.00003526 ITry= 4 IFail=0 DXMaxC= 2.59D+00 DCOld= 3.10D+00 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07645 0.00005 -0.00002 0.00110 0.00075 2.07719 R2 2.77343 0.00146 0.00059 0.00013 0.00068 2.77411 R3 2.52347 0.00251 -0.00010 -0.00269 -0.00198 2.52149 R4 2.08039 -0.00003 -0.00005 0.00247 0.00168 2.08207 R5 2.52996 0.00052 -0.00019 -0.00282 -0.00217 2.52780 R6 2.06771 0.00003 0.00058 -0.00572 -0.00342 2.06429 R7 2.80529 -0.00004 -0.00070 0.00457 0.00250 2.80780 R8 2.07543 0.00072 -0.00180 0.01837 0.01105 2.08648 R9 2.79399 -0.00002 -0.00070 0.00729 0.00440 2.79839 R10 2.28830 0.00022 -0.00016 0.00164 0.00099 2.28929 R11 2.60221 0.00015 0.00060 -0.00559 -0.00331 2.59890 R12 2.74570 0.00001 -0.00011 0.00124 0.00076 2.74646 R13 2.06983 0.00004 -0.00008 0.00009 -0.00002 2.06981 R14 2.06930 -0.00001 0.00064 -0.00574 -0.00337 2.06592 R15 2.06736 0.00003 -0.00003 0.00076 0.00050 2.06786 R16 2.28164 0.00127 0.00013 -0.00108 -0.00063 2.28101 R17 2.59854 0.00030 0.00061 -0.00446 -0.00252 2.59603 R18 2.74814 0.00003 -0.00025 0.00245 0.00147 2.74960 R19 2.06950 0.00006 -0.00003 -0.00016 -0.00014 2.06936 R20 2.06939 0.00000 0.00054 -0.00441 -0.00255 2.06685 R21 2.06771 0.00004 -0.00011 0.00158 0.00100 2.06871 A1 1.99139 -0.00206 -0.00013 -0.00486 -0.00356 1.98782 A2 2.09893 -0.00229 0.00209 -0.01120 -0.00577 2.09316 A3 2.19279 0.00435 -0.00195 0.01583 0.00912 2.20191 A4 2.00523 -0.00128 0.00060 -0.01288 -0.00845 1.99678 A5 2.16550 0.00265 -0.00295 0.02440 0.01410 2.17960 A6 2.11223 -0.00138 0.00239 -0.01204 -0.00607 2.10616 A7 2.14177 -0.00191 -0.00108 0.00993 0.00582 2.14759 A8 2.15885 0.00363 0.00397 -0.03969 -0.02386 2.13499 A9 1.98253 -0.00171 -0.00292 0.02998 0.01803 2.00056 A10 2.16038 0.00077 -0.00069 0.00744 0.00452 2.16489 A11 2.10375 -0.00049 0.00069 -0.00599 -0.00350 2.10024 A12 2.01905 -0.00028 0.00001 -0.00146 -0.00101 2.01804 A13 2.25797 0.00014 0.00101 -0.00907 -0.00534 2.25263 A14 1.89753 0.00000 -0.00123 0.01128 0.00666 1.90419 A15 2.12767 -0.00014 0.00022 -0.00221 -0.00133 2.12634 A16 2.03377 0.00024 0.00183 -0.01554 -0.00905 2.02472 A17 1.78756 0.00030 0.00263 -0.02037 -0.01168 1.77588 A18 1.92478 -0.00015 0.00340 -0.02997 -0.01760 1.90718 A19 1.90186 -0.00008 -0.00541 0.04486 0.02602 1.92788 A20 1.95650 -0.00008 -0.00083 0.00659 0.00366 1.96016 A21 1.95470 -0.00001 -0.00043 0.00399 0.00237 1.95706 A22 1.93287 0.00004 0.00066 -0.00528 -0.00298 1.92989 A23 2.24909 0.00027 -0.00339 0.03613 0.02186 2.27095 A24 1.89440 0.00045 0.00399 -0.04063 -0.02450 1.86990 A25 2.13936 -0.00073 -0.00067 0.00523 0.00294 2.14229 A26 2.03635 0.00035 0.00130 -0.00751 -0.00396 2.03239 A27 1.78939 0.00023 0.00202 -0.01235 -0.00665 1.78275 A28 1.92800 -0.00015 0.00258 -0.02051 -0.01178 1.91622 A29 1.89690 -0.00007 -0.00424 0.03021 0.01691 1.91382 A30 1.95604 -0.00003 -0.00071 0.00506 0.00279 1.95883 A31 1.95421 -0.00004 -0.00015 0.00020 -0.00001 1.95421 A32 1.93367 0.00006 0.00052 -0.00270 -0.00135 1.93232 D1 0.71937 0.00043 0.05527 0.12393 0.14202 0.86139 D2 -2.39943 0.00082 0.05289 0.14997 0.15786 -2.24157 D3 -2.40910 0.00080 0.05382 0.14476 0.15516 -2.25394 D4 0.75528 0.00119 0.05144 0.17081 0.17101 0.92629 D5 -0.01389 0.00040 0.00390 -0.04118 -0.02491 -0.03880 D6 3.11906 0.00091 0.00030 -0.00857 -0.00572 3.11334 D7 3.11384 0.00001 0.00542 -0.06314 -0.03876 3.07508 D8 -0.03639 0.00052 0.00182 -0.03053 -0.01957 -0.05596 D9 -0.02304 0.00013 0.00077 -0.03026 -0.02042 -0.04346 D10 3.11254 -0.00001 0.00154 -0.03010 -0.01953 3.09300 D11 -3.14051 0.00054 -0.00173 -0.00272 -0.00364 3.13904 D12 -0.00494 0.00040 -0.00096 -0.00256 -0.00275 -0.00769 D13 -1.40595 -0.00025 -0.17697 1.76502 1.05856 -0.34739 D14 1.76353 0.00009 -0.17436 1.73560 1.04050 2.80403 D15 1.72771 0.00022 -0.18027 1.79490 1.07622 2.80393 D16 -1.38600 0.00056 -0.17766 1.76548 1.05816 -0.32784 D17 -0.00805 0.00011 0.00439 0.01169 0.01257 0.00453 D18 3.14069 0.00001 0.00465 0.01217 0.01318 -3.12931 D19 3.12799 -0.00002 0.00510 0.01187 0.01341 3.14140 D20 -0.00645 -0.00012 0.00536 0.01236 0.01401 0.00756 D21 -3.13273 -0.00002 0.00159 -0.01299 -0.00751 -3.14023 D22 0.01538 -0.00011 0.00182 -0.01251 -0.00693 0.00844 D23 -2.96130 0.00002 0.07231 -0.61955 -0.36149 2.96040 D24 -0.87604 0.00002 0.07438 -0.63693 -0.37133 -1.24737 D25 1.24903 -0.00009 0.07383 -0.63340 -0.36958 0.87945 D26 3.13674 -0.00010 0.00164 -0.01730 -0.01056 3.12619 D27 0.02092 0.00019 0.00412 -0.04514 -0.02739 -0.00648 D28 -2.90618 -0.00001 0.05598 -0.40686 -0.22886 -3.13505 D29 -0.81894 0.00001 0.05748 -0.41740 -0.23464 -1.05358 D30 1.30594 -0.00006 0.05699 -0.41406 -0.23287 1.07307 Item Value Threshold Converged? Maximum Force 0.004345 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 2.589909 0.001800 NO RMS Displacement 0.608951 0.001200 NO Predicted change in Energy=-8.412145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930928 0.277061 -0.177908 2 1 0 -0.643714 1.337964 -0.162379 3 6 0 -2.308774 0.040566 -0.625823 4 1 0 -2.577760 0.555136 -1.562197 5 6 0 -0.042915 -0.658125 0.164514 6 6 0 -3.212816 -0.691536 0.034519 7 1 0 0.990524 -0.428230 0.433652 8 1 0 -3.003403 -1.231484 0.974562 9 6 0 -4.596084 -0.813828 -0.479790 10 8 0 -5.085719 -0.329322 -1.476334 11 8 0 -5.327999 -1.599349 0.379660 12 6 0 -6.717163 -1.820576 0.014224 13 1 0 -7.011735 -2.603749 0.721007 14 1 0 -7.280731 -0.895423 0.161374 15 1 0 -6.790718 -2.154463 -1.025260 16 6 0 -0.383947 -2.103930 0.196310 17 8 0 -1.459399 -2.648092 0.261781 18 8 0 0.799378 -2.800103 0.148408 19 6 0 0.699671 -4.251141 0.189036 20 1 0 1.750680 -4.555565 0.145904 21 1 0 0.216271 -4.563230 1.119178 22 1 0 0.134639 -4.605820 -0.678916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099203 0.000000 3 C 1.467997 2.161121 0.000000 4 H 2.169248 2.512537 1.101786 0.000000 5 C 1.334314 2.110020 2.499383 3.298328 0.000000 6 C 2.488035 3.279927 1.337653 2.122967 3.172741 7 H 2.136217 2.478998 3.496802 4.205125 1.092375 8 H 2.810524 3.669172 2.159132 3.131826 3.122404 9 C 3.835954 4.511340 2.446038 2.668202 4.601165 10 O 4.394986 4.923183 2.927732 2.660733 5.313226 11 O 4.813110 5.555550 3.579950 3.997053 5.372551 12 C 6.157720 6.847945 4.827775 5.026308 6.776391 13 H 6.788470 7.541164 5.560952 5.903533 7.256693 14 H 6.466052 7.010194 5.120168 5.214667 7.241706 15 H 6.400582 7.122307 5.006548 5.037781 7.013375 16 C 2.471507 3.470269 2.996618 3.869857 1.485822 17 O 3.004851 4.090708 2.956037 3.852051 2.444557 18 O 3.545333 4.393484 4.281289 5.058544 2.301693 19 C 4.826812 5.759016 5.304100 6.075251 3.669033 20 H 5.536258 6.368818 6.180546 6.911749 4.290382 21 H 5.140712 6.099676 5.533156 6.418260 4.028450 22 H 5.022845 6.016744 5.249951 5.896844 4.040693 6 7 8 9 10 6 C 0.000000 7 H 4.230450 0.000000 8 H 1.104119 4.109653 0.000000 9 C 1.480845 5.673910 2.196865 0.000000 10 O 2.433443 6.370131 3.340185 1.211440 0.000000 11 O 2.327498 6.426366 2.427547 1.375281 2.261942 12 C 3.681793 7.843660 3.880889 2.399285 2.665935 13 H 4.308086 8.297686 4.244305 3.237452 3.702818 14 H 4.074997 8.288913 4.366893 2.761354 2.796540 15 H 4.008075 8.102841 4.381202 2.628926 2.538035 16 C 3.165996 2.180246 2.868516 4.456857 5.296568 17 O 2.637087 3.310506 2.213319 3.708537 4.641976 18 O 4.533952 2.396598 4.195740 5.783678 6.586267 19 C 5.291712 3.841754 4.842327 6.348817 7.185044 20 H 6.291218 4.206605 5.859820 7.394154 8.199338 21 H 5.284424 4.262351 4.635487 6.306622 7.264555 22 H 5.199622 4.407108 4.895655 6.066185 6.795326 11 12 13 14 15 11 O 0.000000 12 C 1.453362 0.000000 13 H 1.990051 1.095297 0.000000 14 H 2.087181 1.093238 1.817671 0.000000 15 H 2.102735 1.094265 1.816633 1.798164 0.000000 16 C 4.973115 6.342167 6.667285 7.001953 6.522384 17 O 4.009966 5.328241 5.571471 6.080283 5.506642 18 O 6.248203 7.581284 7.834532 8.301574 7.707392 19 C 6.587955 7.806897 7.903333 8.657276 7.872516 20 H 7.674735 8.899544 8.995568 9.744910 8.949436 21 H 6.330119 7.537612 7.499478 8.400907 7.713538 22 H 6.324545 7.428676 7.552399 8.334318 7.354568 16 17 18 19 20 16 C 0.000000 17 O 1.207061 0.000000 18 O 1.373757 2.266723 0.000000 19 C 2.405160 2.690101 1.455026 0.000000 20 H 3.251106 3.735839 1.996655 1.095059 0.000000 21 H 2.694458 2.685285 2.095477 1.093728 1.817067 22 H 2.700816 2.694173 2.094506 1.094715 1.815060 21 22 21 H 0.000000 22 H 1.800450 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 -0.981312 2.117117 -0.255753 2 1 0 -0.996998 3.192856 -0.481108 3 6 0 0.327783 1.621230 0.186267 4 1 0 0.794073 2.217834 0.986624 5 6 0 -2.099003 1.397026 -0.368129 6 6 0 0.963074 0.566951 -0.337389 7 1 0 -3.062216 1.831467 -0.645195 8 1 0 0.547683 -0.069849 -1.138024 9 6 0 2.311312 0.190470 0.145744 10 8 0 2.988197 0.712837 1.003968 11 8 0 2.750402 -0.907817 -0.555941 12 6 0 4.067228 -1.407999 -0.198098 13 1 0 4.097721 -2.361209 -0.736740 14 1 0 4.827891 -0.706951 -0.551785 15 1 0 4.143427 -1.543913 0.885016 16 6 0 -2.130733 -0.066062 -0.111156 17 8 0 -1.233133 -0.872985 -0.097614 18 8 0 -3.441209 -0.408428 0.118296 19 6 0 -3.707893 -1.815477 0.375579 20 1 0 -4.794019 -1.822347 0.514992 21 1 0 -3.397344 -2.414672 -0.485098 22 1 0 -3.177015 -2.131602 1.279257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7525188 0.4263123 0.3599466 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 404.5895894987 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Product Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999166 0.017277 0.019538 0.031413 Ang= 4.68 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) = -0.223374903828 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9943 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 -0.002976903 0.003649380 -0.001122067 2 1 0.000004394 0.000573693 -0.000782448 3 6 -0.001345346 0.002838618 0.000047322 4 1 0.000446910 -0.000370805 -0.000187058 5 6 -0.001794433 -0.008041762 0.001481904 6 6 -0.001515218 0.001954359 0.003786608 7 1 0.000541047 0.000552307 0.000456011 8 1 -0.000496945 0.000901871 -0.003338878 9 6 0.002520444 0.000371444 -0.001135362 10 8 -0.000487051 0.000093018 -0.000377449 11 8 -0.000803558 0.000610944 -0.000623077 12 6 -0.000070111 -0.001319144 0.001725114 13 1 -0.001234020 -0.000194826 -0.000224576 14 1 0.000181347 0.000310495 0.000272058 15 1 0.000355373 -0.000224585 -0.000350166 16 6 0.004429681 0.008607462 -0.001382010 17 8 0.000054332 -0.005511740 0.001631690 18 8 0.001016217 -0.005389591 0.000514767 19 6 0.001235467 0.000733211 -0.000798217 20 1 0.000003395 -0.000635948 0.000136417 21 1 -0.000032295 0.000238461 0.000228221 22 1 -0.000032727 0.000253137 0.000041198 ------------------------------------------------------------------- Cartesian Forces: Max 0.008607462 RMS 0.002191229 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 0.016126772 RMS 0.003280445 Search for a local minimum. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 5 DE= 9.43D-04 DEPred=-8.41D-04 R=-1.12D+00 Trust test=-1.12D+00 RLast= 2.27D+00 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78029. Iteration 1 RMS(Cart)= 0.13411923 RMS(Int)= 0.13903926 Iteration 2 RMS(Cart)= 0.12000465 RMS(Int)= 0.09478750 Iteration 3 RMS(Cart)= 0.11792509 RMS(Int)= 0.05117877 Iteration 4 RMS(Cart)= 0.12333317 RMS(Int)= 0.01010379 Iteration 5 RMS(Cart)= 0.02351438 RMS(Int)= 0.00020885 Iteration 6 RMS(Cart)= 0.00031488 RMS(Int)= 0.00000639 Iteration 7 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07719 0.00054 -0.00058 0.00000 -0.00058 2.07661 R2 2.77411 0.00162 -0.00053 0.00000 -0.00053 2.77358 R3 2.52149 0.01064 0.00155 0.00000 0.00155 2.52303 R4 2.08207 -0.00012 -0.00131 0.00000 -0.00131 2.08076 R5 2.52780 -0.00045 0.00169 0.00000 0.00169 2.52949 R6 2.06429 0.00074 0.00267 0.00000 0.00267 2.06696 R7 2.80780 0.00014 -0.00195 0.00000 -0.00195 2.80584 R8 2.08648 -0.00338 -0.00863 0.00000 -0.00863 2.07786 R9 2.79839 -0.00016 -0.00343 0.00000 -0.00343 2.79496 R10 2.28929 0.00054 -0.00077 0.00000 -0.00077 2.28852 R11 2.59890 0.00180 0.00258 0.00000 0.00258 2.60149 R12 2.74646 0.00059 -0.00059 0.00000 -0.00059 2.74586 R13 2.06981 0.00033 0.00002 0.00000 0.00002 2.06983 R14 2.06592 0.00021 0.00263 0.00000 0.00263 2.06855 R15 2.06786 0.00038 -0.00039 0.00000 -0.00039 2.06747 R16 2.28101 0.00252 0.00049 0.00000 0.00049 2.28150 R17 2.59603 0.00432 0.00196 0.00000 0.00196 2.59799 R18 2.74960 -0.00068 -0.00114 0.00000 -0.00114 2.74846 R19 2.06936 0.00017 0.00011 0.00000 0.00011 2.06947 R20 2.06685 0.00014 0.00199 0.00000 0.00199 2.06883 R21 2.06871 -0.00010 -0.00078 0.00000 -0.00078 2.06793 A1 1.98782 -0.00657 0.00278 0.00000 0.00278 1.99061 A2 2.09316 -0.00582 0.00450 0.00000 0.00451 2.09767 A3 2.20191 0.01238 -0.00711 0.00000 -0.00711 2.19480 A4 1.99678 -0.00184 0.00659 0.00000 0.00660 2.00338 A5 2.17960 0.00312 -0.01100 0.00000 -0.01099 2.16860 A6 2.10616 -0.00130 0.00474 0.00000 0.00474 2.11090 A7 2.14759 -0.00846 -0.00454 0.00000 -0.00453 2.14306 A8 2.13499 0.01613 0.01862 0.00000 0.01863 2.15362 A9 2.00056 -0.00768 -0.01407 0.00000 -0.01406 1.98650 A10 2.16489 0.00008 -0.00353 0.00000 -0.00353 2.16137 A11 2.10024 0.00005 0.00273 0.00000 0.00273 2.10298 A12 2.01804 -0.00013 0.00079 0.00000 0.00079 2.01883 A13 2.25263 0.00072 0.00417 0.00000 0.00417 2.25679 A14 1.90419 -0.00074 -0.00520 0.00000 -0.00520 1.89899 A15 2.12634 0.00002 0.00104 0.00000 0.00104 2.12738 A16 2.02472 0.00259 0.00706 0.00000 0.00706 2.03178 A17 1.77588 0.00216 0.00911 0.00000 0.00912 1.78500 A18 1.90718 -0.00079 0.01373 0.00000 0.01373 1.92091 A19 1.92788 -0.00077 -0.02031 0.00000 -0.02031 1.90757 A20 1.96016 -0.00044 -0.00286 0.00000 -0.00284 1.95733 A21 1.95706 -0.00038 -0.00185 0.00000 -0.00185 1.95522 A22 1.92989 0.00029 0.00233 0.00000 0.00232 1.93220 A23 2.27095 0.00530 -0.01706 0.00000 -0.01705 2.25390 A24 1.86990 0.00061 0.01911 0.00000 0.01912 1.88902 A25 2.14229 -0.00592 -0.00229 0.00000 -0.00228 2.14001 A26 2.03239 0.00136 0.00309 0.00000 0.00309 2.03548 A27 1.78275 0.00116 0.00519 0.00000 0.00519 1.78794 A28 1.91622 -0.00061 0.00920 0.00000 0.00920 1.92542 A29 1.91382 -0.00041 -0.01320 0.00000 -0.01320 1.90062 A30 1.95883 -0.00021 -0.00218 0.00000 -0.00217 1.95666 A31 1.95421 -0.00004 0.00001 0.00000 0.00001 1.95421 A32 1.93232 0.00015 0.00105 0.00000 0.00105 1.93337 D1 0.86139 0.00048 -0.11081 0.00000 -0.11081 0.75058 D2 -2.24157 0.00102 -0.12318 0.00000 -0.12318 -2.36475 D3 -2.25394 0.00143 -0.12107 0.00000 -0.12107 -2.37501 D4 0.92629 0.00197 -0.13344 0.00000 -0.13344 0.79285 D5 -0.03880 0.00073 0.01944 0.00000 0.01943 -0.01937 D6 3.11334 0.00183 0.00447 0.00000 0.00447 3.11781 D7 3.07508 -0.00026 0.03024 0.00000 0.03024 3.10532 D8 -0.05596 0.00084 0.01527 0.00000 0.01527 -0.04069 D9 -0.04346 -0.00058 0.01593 0.00000 0.01593 -0.02752 D10 3.09300 0.00026 0.01524 0.00000 0.01524 3.10824 D11 3.13904 -0.00001 0.00284 0.00000 0.00284 -3.14131 D12 -0.00769 0.00083 0.00215 0.00000 0.00215 -0.00554 D13 -0.34739 -0.00157 -0.82599 0.00000 -0.82599 -1.17338 D14 2.80403 -0.00070 -0.81189 0.00000 -0.81188 1.99214 D15 2.80393 -0.00054 -0.83976 0.00000 -0.83978 1.96416 D16 -0.32784 0.00034 -0.82567 0.00000 -0.82567 -1.15351 D17 0.00453 -0.00034 -0.00981 0.00000 -0.00981 -0.00528 D18 -3.12931 -0.00017 -0.01028 0.00000 -0.01028 -3.13960 D19 3.14140 0.00043 -0.01046 0.00000 -0.01046 3.13094 D20 0.00756 0.00060 -0.01093 0.00000 -0.01093 -0.00337 D21 -3.14023 -0.00004 0.00586 0.00000 0.00586 -3.13437 D22 0.00844 0.00011 0.00541 0.00000 0.00541 0.01385 D23 2.96040 0.00008 0.28206 0.00000 0.28208 -3.04071 D24 -1.24737 0.00035 0.28974 0.00000 0.28972 -0.95765 D25 0.87945 -0.00030 0.28838 0.00000 0.28839 1.16784 D26 3.12619 -0.00007 0.00824 0.00000 0.00825 3.13444 D27 -0.00648 0.00066 0.02137 0.00000 0.02136 0.01488 D28 -3.13505 0.00009 0.17858 0.00000 0.17859 -2.95646 D29 -1.05358 0.00019 0.18309 0.00000 0.18308 -0.87051 D30 1.07307 -0.00029 0.18171 0.00000 0.18171 1.25478 Item Value Threshold Converged? Maximum Force 0.016127 0.000450 NO RMS Force 0.003280 0.000300 NO Maximum Displacement 2.155199 0.001800 NO RMS Displacement 0.464250 0.001200 NO Predicted change in Energy=-1.891524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848633 0.340350 -0.168023 2 1 0 -0.544432 1.387272 -0.305809 3 6 0 -2.198682 0.040047 -0.659326 4 1 0 -2.444520 0.486239 -1.635482 5 6 0 -0.008160 -0.535341 0.388169 6 6 0 -3.099574 -0.688545 0.010939 7 1 0 1.002285 -0.265322 0.708259 8 1 0 -2.905428 -1.155059 0.987511 9 6 0 -4.453042 -0.904976 -0.544763 10 8 0 -4.929685 -0.501968 -1.582548 11 8 0 -5.175571 -1.678648 0.335318 12 6 0 -6.537227 -2.001796 -0.055603 13 1 0 -6.919123 -2.515038 0.833459 14 1 0 -7.093185 -1.084293 -0.273129 15 1 0 -6.516037 -2.657981 -0.930781 16 6 0 -0.355195 -1.957800 0.634688 17 8 0 -1.162528 -2.423269 1.402263 18 8 0 0.443375 -2.740277 -0.165362 19 6 0 0.259627 -4.179293 -0.061387 20 1 0 1.115124 -4.567642 -0.624052 21 1 0 0.281154 -4.490431 0.988028 22 1 0 -0.693183 -4.449470 -0.526848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098894 0.000000 3 C 1.467716 2.162529 0.000000 4 H 2.172918 2.488016 1.101091 0.000000 5 C 1.335132 2.113204 2.495336 3.327857 0.000000 6 C 2.481408 3.307279 1.338548 2.126009 3.118111 7 H 2.135558 2.480269 3.494242 4.235378 1.093786 8 H 2.793191 3.702759 2.154030 3.128320 3.022817 9 C 3.832040 4.537481 2.447107 2.675688 4.556749 10 O 4.400610 4.942645 2.933343 2.674959 5.301533 11 O 4.801260 5.590917 3.578421 4.003676 5.292643 12 C 6.152916 6.889265 4.832864 5.043469 6.706424 13 H 6.782850 7.560598 5.571305 5.926669 7.202700 14 H 6.405863 6.999705 5.036810 5.092412 7.136963 15 H 6.456876 7.239801 5.098293 5.192299 6.971204 16 C 2.483812 3.479921 3.010699 3.936022 1.484788 17 O 3.194044 4.221347 3.375158 4.397343 2.434178 18 O 3.340592 4.246428 3.867127 4.572919 2.317763 19 C 4.654759 5.629644 4.919720 5.617594 3.681331 20 H 5.305910 6.190024 5.675680 6.263845 4.306484 21 H 5.094048 6.074784 5.421126 6.251348 4.010770 22 H 4.805756 5.842819 4.737071 5.353267 4.077612 6 7 8 9 10 6 C 0.000000 7 H 4.182179 0.000000 8 H 1.099555 4.017442 0.000000 9 C 1.479027 5.633810 2.192148 0.000000 10 O 2.433787 6.363338 3.336067 1.211033 0.000000 11 O 2.322776 6.348423 2.419307 1.376647 2.263458 12 C 3.680558 7.774514 3.872339 2.405435 2.676795 13 H 4.312953 8.235630 4.240639 3.251669 3.721209 14 H 4.023212 8.195759 4.373960 2.660130 2.595074 15 H 4.054347 8.058314 4.356043 2.734590 2.754941 16 C 3.087343 2.170863 2.696770 4.392254 5.287867 17 O 2.949101 3.134452 2.195012 4.113831 5.176095 18 O 4.097948 2.683467 3.880273 5.242821 5.990678 19 C 4.845078 4.057470 4.501528 5.758824 6.539541 20 H 5.763183 4.505301 5.514317 6.665274 7.347662 21 H 5.180576 4.295329 4.612919 6.133315 7.047592 22 H 4.497164 4.680512 4.247406 5.167233 5.886019 11 12 13 14 15 11 O 0.000000 12 C 1.453048 0.000000 13 H 1.996914 1.095305 0.000000 14 H 2.097786 1.094632 1.817104 0.000000 15 H 2.087809 1.094058 1.815338 1.800583 0.000000 16 C 4.837724 6.220607 6.590536 6.854754 6.395069 17 O 4.218690 5.584836 5.785356 6.306543 5.844505 18 O 5.740234 7.020413 7.433354 7.717100 7.001860 19 C 5.995996 7.137138 7.423270 7.980457 6.998560 20 H 6.988527 8.091055 8.419420 8.923743 7.872452 21 H 6.173169 7.332993 7.467936 8.220290 7.296678 22 H 5.339717 6.353426 6.659939 7.235248 6.105589 16 17 18 19 20 16 C 0.000000 17 O 1.207319 0.000000 18 O 1.374796 2.266466 0.000000 19 C 2.407811 2.692289 1.454421 0.000000 20 H 3.249236 3.727195 2.000226 1.095117 0.000000 21 H 2.635149 2.555185 2.102300 1.094780 1.816664 22 H 2.769805 2.836767 2.084173 1.094302 1.814769 21 22 21 H 0.000000 22 H 1.801627 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118986 2.142560 -0.152066 2 1 0 -1.195292 3.236937 -0.215994 3 6 0 0.195653 1.659141 0.286366 4 1 0 0.637964 2.220328 1.124120 5 6 0 -2.173758 1.377840 -0.444021 6 6 0 0.851418 0.639871 -0.281763 7 1 0 -3.143234 1.792107 -0.735340 8 1 0 0.455438 0.048047 -1.119596 9 6 0 2.193354 0.248360 0.201401 10 8 0 2.859340 0.730440 1.090593 11 8 0 2.641708 -0.815917 -0.547899 12 6 0 3.951256 -1.342894 -0.203330 13 1 0 4.117493 -2.086352 -0.990305 14 1 0 4.696808 -0.541803 -0.228315 15 1 0 3.907285 -1.799596 0.789874 16 6 0 -2.141683 -0.106208 -0.409851 17 8 0 -1.537459 -0.871974 -1.121282 18 8 0 -2.976063 -0.531432 0.596658 19 6 0 -3.089222 -1.969059 0.785771 20 1 0 -3.930690 -2.049930 1.481955 21 1 0 -3.295601 -2.463020 -0.169191 22 1 0 -2.158587 -2.343327 1.223193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5027886 0.4643204 0.3952285 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 406.1655909564 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Product Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.005478 0.010165 0.011455 Ang= 1.86 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999657 -0.012812 -0.011058 -0.019974 Ang= -3.00 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) = -0.224510850624 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9943 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 -0.001085406 0.000946554 -0.000401685 2 1 0.000123477 0.000074594 -0.000230776 3 6 -0.000564028 0.000633626 -0.000132012 4 1 0.000098463 -0.000140059 -0.000018367 5 6 -0.000071403 -0.002273101 0.001440051 6 6 -0.001336766 0.001544010 -0.000878246 7 1 0.000155590 0.000128792 -0.000328334 8 1 -0.000270977 -0.000339208 0.000774980 9 6 0.000715732 0.000196482 0.000095872 10 8 -0.000303200 -0.000054019 -0.000405882 11 8 -0.000242048 0.000058776 -0.000389299 12 6 0.000044958 -0.000214251 0.000434776 13 1 -0.000296460 -0.000035791 -0.000057726 14 1 0.000062193 0.000067152 0.000068097 15 1 0.000084913 -0.000028656 -0.000044959 16 6 0.002942314 0.002596821 -0.001672645 17 8 -0.000488298 -0.001808477 0.001448224 18 8 0.000216968 -0.001410894 0.000612851 19 6 0.000158486 0.000101035 -0.000354656 20 1 0.000014872 -0.000197149 -0.000003591 21 1 0.000047497 0.000095714 0.000055288 22 1 -0.000006878 0.000058051 -0.000011961 ------------------------------------------------------------------- Cartesian Forces: Max 0.002942314 RMS 0.000816719 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 0.006538783 RMS 0.001457328 Search for a local minimum. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 ITU= 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00022 0.00042 0.00134 0.00168 Eigenvalues --- 0.01571 0.01604 0.01890 0.02102 0.02272 Eigenvalues --- 0.02367 0.03149 0.03420 0.05104 0.05122 Eigenvalues --- 0.06022 0.06027 0.06054 0.06059 0.10314 Eigenvalues --- 0.10361 0.10754 0.10909 0.11318 0.11395 Eigenvalues --- 0.12133 0.12499 0.12932 0.13230 0.14299 Eigenvalues --- 0.14313 0.14620 0.15016 0.15071 0.17765 Eigenvalues --- 0.18391 0.21669 0.21868 0.24530 0.25892 Eigenvalues --- 0.25900 0.26214 0.26242 0.27008 0.27230 Eigenvalues --- 0.27279 0.27706 0.27743 0.35171 0.36545 Eigenvalues --- 0.36775 0.41463 0.42109 0.43833 0.50929 Eigenvalues --- 0.51213 0.77080 0.82740 0.91022 0.93115 RFO step: Lambda=-9.67981567D-04 EMin= 2.15603537D-04 Quartic linear search produced a step of 0.36545. Iteration 1 RMS(Cart)= 0.23452023 RMS(Int)= 0.01032373 Iteration 2 RMS(Cart)= 0.01684358 RMS(Int)= 0.00005797 Iteration 3 RMS(Cart)= 0.00016401 RMS(Int)= 0.00000396 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07661 0.00013 0.00006 0.00155 0.00161 2.07822 R2 2.77358 0.00169 0.00005 0.00108 0.00113 2.77472 R3 2.52303 0.00414 -0.00016 0.00007 -0.00008 2.52295 R4 2.08076 -0.00006 0.00014 0.00110 0.00123 2.08199 R5 2.52949 0.00019 -0.00017 -0.00139 -0.00156 2.52792 R6 2.06696 0.00008 -0.00027 0.00126 0.00099 2.06794 R7 2.80584 -0.00012 0.00020 -0.00321 -0.00301 2.80284 R8 2.07786 0.00078 0.00089 0.00283 0.00371 2.08157 R9 2.79496 0.00005 0.00035 0.00039 0.00074 2.79570 R10 2.28852 0.00045 0.00008 0.00021 0.00029 2.28881 R11 2.60149 0.00027 -0.00027 0.00016 -0.00011 2.60138 R12 2.74586 0.00004 0.00006 -0.00005 0.00002 2.74588 R13 2.06983 0.00007 0.00000 -0.00028 -0.00028 2.06955 R14 2.06855 0.00001 -0.00027 0.00006 -0.00021 2.06834 R15 2.06747 0.00005 0.00004 0.00028 0.00032 2.06779 R16 2.28150 0.00194 -0.00005 0.00107 0.00102 2.28252 R17 2.59799 0.00085 -0.00020 0.00166 0.00146 2.59944 R18 2.74846 -0.00011 0.00012 -0.00021 -0.00009 2.74837 R19 2.06947 0.00008 -0.00001 -0.00006 -0.00007 2.06940 R20 2.06883 0.00003 -0.00020 -0.00001 -0.00022 2.06862 R21 2.06793 0.00000 0.00008 0.00031 0.00039 2.06832 A1 1.99061 -0.00326 -0.00028 -0.00507 -0.00536 1.98525 A2 2.09767 -0.00328 -0.00046 -0.00356 -0.00402 2.09365 A3 2.19480 0.00654 0.00073 0.00856 0.00928 2.20408 A4 2.00338 -0.00167 -0.00068 -0.00388 -0.00457 1.99881 A5 2.16860 0.00329 0.00113 0.00313 0.00426 2.17286 A6 2.11090 -0.00163 -0.00049 0.00061 0.00011 2.11102 A7 2.14306 -0.00327 0.00047 -0.00631 -0.00585 2.13721 A8 2.15362 0.00614 -0.00191 0.00797 0.00604 2.15966 A9 1.98650 -0.00286 0.00145 -0.00164 -0.00019 1.98631 A10 2.16137 0.00067 0.00036 0.00083 0.00119 2.16256 A11 2.10298 -0.00055 -0.00028 -0.00047 -0.00075 2.10223 A12 2.01883 -0.00012 -0.00008 -0.00034 -0.00043 2.01840 A13 2.25679 0.00024 -0.00043 0.00046 0.00003 2.25682 A14 1.89899 -0.00003 0.00054 0.00011 0.00064 1.89963 A15 2.12738 -0.00021 -0.00011 -0.00056 -0.00067 2.12671 A16 2.03178 0.00050 -0.00073 0.00082 0.00009 2.03187 A17 1.78500 0.00052 -0.00093 0.00236 0.00143 1.78643 A18 1.92091 -0.00023 -0.00141 -0.00066 -0.00207 1.91884 A19 1.90757 -0.00016 0.00209 -0.00132 0.00077 1.90834 A20 1.95733 -0.00012 0.00030 -0.00084 -0.00054 1.95679 A21 1.95522 -0.00006 0.00019 0.00021 0.00040 1.95561 A22 1.93220 0.00006 -0.00024 0.00030 0.00006 1.93227 A23 2.25390 0.00095 0.00176 0.00479 0.00655 2.26045 A24 1.88902 0.00064 -0.00196 -0.00082 -0.00278 1.88624 A25 2.14001 -0.00160 0.00024 -0.00398 -0.00375 2.13627 A26 2.03548 0.00045 -0.00032 0.00093 0.00061 2.03610 A27 1.78794 0.00033 -0.00053 0.00140 0.00087 1.78881 A28 1.92542 -0.00022 -0.00095 -0.00110 -0.00205 1.92337 A29 1.90062 -0.00010 0.00136 -0.00040 0.00096 1.90158 A30 1.95666 -0.00005 0.00023 -0.00022 0.00001 1.95667 A31 1.95421 -0.00003 0.00000 -0.00036 -0.00036 1.95386 A32 1.93337 0.00007 -0.00011 0.00065 0.00054 1.93391 D1 0.75058 0.00036 0.01140 0.19029 0.20170 0.95228 D2 -2.36475 0.00086 0.01268 0.19663 0.20930 -2.15545 D3 -2.37501 0.00100 0.01246 0.19541 0.20787 -2.16714 D4 0.79285 0.00149 0.01373 0.20175 0.21548 1.00832 D5 -0.01937 0.00037 -0.00200 0.00461 0.00262 -0.01675 D6 3.11781 0.00116 -0.00046 0.01122 0.01075 3.12856 D7 3.10532 -0.00029 -0.00311 -0.00080 -0.00391 3.10141 D8 -0.04069 0.00050 -0.00157 0.00580 0.00423 -0.03646 D9 -0.02752 -0.00006 -0.00164 -0.01064 -0.01229 -0.03981 D10 3.10824 -0.00003 -0.00157 -0.00533 -0.00691 3.10134 D11 -3.14131 0.00047 -0.00029 -0.00387 -0.00416 3.13771 D12 -0.00554 0.00050 -0.00022 0.00144 0.00122 -0.00432 D13 -1.17338 -0.00081 0.08499 0.09291 0.17790 -0.99548 D14 1.99214 0.00007 0.08355 0.09351 0.17705 2.16919 D15 1.96416 -0.00009 0.08641 0.09897 0.18539 2.14954 D16 -1.15351 0.00079 0.08496 0.09957 0.18454 -0.96897 D17 -0.00528 0.00007 0.00101 0.00325 0.00426 -0.00103 D18 -3.13960 0.00001 0.00106 0.00320 0.00426 -3.13533 D19 3.13094 0.00010 0.00108 0.00814 0.00922 3.14016 D20 -0.00337 0.00004 0.00113 0.00810 0.00922 0.00585 D21 -3.13437 -0.00002 -0.00060 -0.00113 -0.00174 -3.13611 D22 0.01385 -0.00008 -0.00056 -0.00118 -0.00174 0.01212 D23 -3.04071 0.00002 -0.02902 0.00654 -0.02248 -3.06318 D24 -0.95765 0.00006 -0.02982 0.00655 -0.02327 -0.98092 D25 1.16784 -0.00011 -0.02967 0.00566 -0.02402 1.14382 D26 3.13444 -0.00030 -0.00084 -0.00101 -0.00185 3.13259 D27 0.01488 0.00047 -0.00221 -0.00060 -0.00280 0.01208 D28 -2.95646 0.00000 -0.01837 -0.00096 -0.01933 -2.97579 D29 -0.87051 0.00003 -0.01884 -0.00094 -0.01979 -0.89029 D30 1.25478 -0.00008 -0.01870 -0.00109 -0.01979 1.23499 Item Value Threshold Converged? Maximum Force 0.006539 0.000450 NO RMS Force 0.001457 0.000300 NO Maximum Displacement 0.829861 0.001800 NO RMS Displacement 0.242225 0.001200 NO Predicted change in Energy=-6.275661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919470 0.259370 -0.126672 2 1 0 -0.655728 1.324173 -0.204625 3 6 0 -2.255765 -0.058312 -0.645660 4 1 0 -2.433346 0.269023 -1.682557 5 6 0 -0.042207 -0.609267 0.381598 6 6 0 -3.220202 -0.658014 0.061244 7 1 0 0.954625 -0.308211 0.718057 8 1 0 -3.094997 -1.007559 1.098301 9 6 0 -4.553565 -0.890258 -0.536160 10 8 0 -4.958124 -0.608979 -1.642589 11 8 0 -5.356028 -1.510050 0.394921 12 6 0 -6.711097 -1.823412 -0.025750 13 1 0 -7.155565 -2.221049 0.892784 14 1 0 -7.215544 -0.914189 -0.367538 15 1 0 -6.678966 -2.571402 -0.823755 16 6 0 -0.315318 -2.058449 0.540210 17 8 0 -1.204109 -2.611565 1.142734 18 8 0 0.671680 -2.753417 -0.119365 19 6 0 0.590264 -4.204766 -0.072909 20 1 0 1.550938 -4.509705 -0.501059 21 1 0 0.473922 -4.543926 0.961368 22 1 0 -0.254040 -4.533279 -0.687056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099746 0.000000 3 C 1.468317 2.160068 0.000000 4 H 2.170874 2.541171 1.101744 0.000000 5 C 1.335088 2.111458 2.501729 3.278670 0.000000 6 C 2.484004 3.252119 1.337720 2.125884 3.194473 7 H 2.132591 2.471691 3.496966 4.192194 1.094309 8 H 2.799747 3.617268 2.155639 3.130594 3.160985 9 C 3.833532 4.495192 2.446224 2.674601 4.612330 10 O 4.400314 4.931068 2.932550 2.673386 5.316350 11 O 4.804784 5.521331 3.577986 4.002885 5.389646 12 C 6.155576 6.826916 4.832169 5.042069 6.790742 13 H 6.788273 7.484703 5.572458 5.927242 7.311567 14 H 6.409041 6.933109 5.040763 5.098891 7.218792 15 H 6.455308 7.199877 5.090388 5.179851 7.024915 16 C 2.486366 3.480343 3.028559 3.852773 1.483198 17 O 3.151932 4.195966 3.289899 4.217948 2.436912 18 O 3.407154 4.289058 4.013790 4.606506 2.314731 19 C 4.712823 5.669128 5.061719 5.634534 3.678887 20 H 5.383973 6.244308 5.858907 6.332985 4.304720 21 H 5.118303 6.088533 5.491308 6.213455 4.010494 22 H 4.870966 5.890996 4.902443 5.366797 4.072440 6 7 8 9 10 6 C 0.000000 7 H 4.240630 0.000000 8 H 1.101520 4.127118 0.000000 9 C 1.479420 5.679084 2.193773 0.000000 10 O 2.434302 6.373674 3.338052 1.211186 0.000000 11 O 2.323587 6.432198 2.420640 1.376590 2.263118 12 C 3.681313 7.849355 3.873666 2.405460 2.676179 13 H 4.315277 8.334546 4.242995 3.253196 3.722315 14 H 4.026442 8.264223 4.374507 2.667422 2.610528 15 H 4.050596 8.109928 4.357148 2.725122 2.735487 16 C 3.260212 2.169727 3.023648 4.526144 5.331156 17 O 3.008424 3.185266 2.479973 4.123159 5.085372 18 O 4.423809 2.600070 4.326498 5.563117 6.213978 19 C 5.207408 3.992684 5.017471 6.136738 6.795454 20 H 6.157556 4.415245 6.033878 7.096942 7.673764 21 H 5.436643 4.269843 5.026114 6.392770 7.195243 22 H 4.937181 4.613720 4.867159 5.637401 6.200128 11 12 13 14 15 11 O 0.000000 12 C 1.453057 0.000000 13 H 1.997929 1.095158 0.000000 14 H 2.096234 1.094520 1.816560 0.000000 15 H 2.088494 1.094228 1.815599 1.800668 0.000000 16 C 5.072534 6.425072 6.851257 7.053117 6.528365 17 O 4.360160 5.684493 5.969490 6.426459 5.817453 18 O 6.176060 7.441712 7.910349 8.102633 7.386562 19 C 6.545132 7.680036 8.053916 8.476164 7.488215 20 H 7.583330 8.700765 9.109552 9.476116 8.461234 21 H 6.596482 7.745973 7.975558 8.606328 7.631601 22 H 6.028339 7.033797 7.448043 7.852544 6.719176 16 17 18 19 20 16 C 0.000000 17 O 1.207859 0.000000 18 O 1.375567 2.265303 0.000000 19 C 2.408873 2.689954 1.454373 0.000000 20 H 3.252047 3.727637 2.000833 1.095077 0.000000 21 H 2.641566 2.565677 2.100718 1.094666 1.816542 22 H 2.763100 2.818465 2.084979 1.094507 1.814689 21 22 21 H 0.000000 22 H 1.802038 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021195 2.090082 -0.201011 2 1 0 -1.030107 3.183606 -0.317486 3 6 0 0.253833 1.558891 0.297081 4 1 0 0.601051 2.011920 1.239441 5 6 0 -2.116584 1.380682 -0.482672 6 6 0 0.984961 0.631037 -0.330641 7 1 0 -3.048357 1.847057 -0.817044 8 1 0 0.683518 0.144254 -1.271662 9 6 0 2.284014 0.195961 0.227798 10 8 0 2.847756 0.563026 1.234988 11 8 0 2.831641 -0.751907 -0.606858 12 6 0 4.116214 -1.300804 -0.206914 13 1 0 4.367884 -1.948764 -1.053189 14 1 0 4.842966 -0.492908 -0.076117 15 1 0 3.995200 -1.866572 0.721846 16 6 0 -2.192818 -0.096337 -0.370964 17 8 0 -1.514348 -0.943214 -0.901436 18 8 0 -3.241239 -0.407663 0.463346 19 6 0 -3.492831 -1.821147 0.695652 20 1 0 -4.450789 -1.807169 1.226044 21 1 0 -3.557484 -2.355258 -0.257677 22 1 0 -2.687912 -2.228296 1.315557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6308449 0.4241818 0.3711054 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 403.1235270231 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Product Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 -0.002609 0.010310 0.011713 Ang= -1.81 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) = -0.224636069592 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9943 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 -0.000745193 0.000663736 0.000144858 2 1 -0.000207466 0.000221723 -0.000242577 3 6 -0.000592182 0.000452999 -0.000199218 4 1 0.000261504 -0.000163219 -0.000028002 5 6 -0.000372664 -0.001936951 0.000940057 6 6 0.000138251 0.000718686 0.001753557 7 1 0.000245842 0.000165619 -0.000373066 8 1 0.000854107 -0.000458677 -0.001907254 9 6 0.000590049 -0.000203542 -0.000254592 10 8 -0.000109600 0.000009204 -0.000132377 11 8 -0.000202277 0.000187295 -0.000004231 12 6 0.000013571 -0.000063548 0.000281978 13 1 -0.000159313 -0.000086631 -0.000034428 14 1 0.000021361 0.000063038 0.000008393 15 1 0.000053021 -0.000073117 -0.000011976 16 6 -0.000729082 0.002304604 -0.000320753 17 8 -0.000095929 -0.000449798 0.000502849 18 8 0.000981002 -0.001740387 0.000082774 19 6 0.000017870 0.000360525 -0.000378160 20 1 0.000015140 -0.000080079 0.000013409 21 1 -0.000019755 0.000047219 0.000066839 22 1 0.000041745 0.000061301 0.000091920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304604 RMS 0.000633039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001635717 RMS 0.000512795 Search for a local minimum. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.25D-04 DEPred=-6.28D-04 R= 2.00D-01 Trust test= 2.00D-01 RLast= 5.56D-01 DXMaxT set to 2.12D-01 ITU= 0 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00022 0.00045 0.00134 0.00344 Eigenvalues --- 0.01572 0.01607 0.01887 0.02174 0.02330 Eigenvalues --- 0.02409 0.03161 0.03508 0.05104 0.05140 Eigenvalues --- 0.06022 0.06027 0.06053 0.06061 0.10294 Eigenvalues --- 0.10391 0.10764 0.10913 0.11310 0.11396 Eigenvalues --- 0.12172 0.12506 0.12936 0.13496 0.14298 Eigenvalues --- 0.14318 0.14626 0.15017 0.15070 0.17867 Eigenvalues --- 0.18389 0.21677 0.21855 0.22721 0.25892 Eigenvalues --- 0.25901 0.26211 0.26238 0.27004 0.27271 Eigenvalues --- 0.27462 0.27705 0.27745 0.31050 0.36705 Eigenvalues --- 0.36798 0.41380 0.42080 0.43509 0.50958 Eigenvalues --- 0.51205 0.77207 0.79512 0.90986 0.92115 RFO step: Lambda=-1.98069946D-04 EMin= 2.16393649D-04 Quartic linear search produced a step of -0.45999. Iteration 1 RMS(Cart)= 0.11094919 RMS(Int)= 0.00380498 Iteration 2 RMS(Cart)= 0.00544885 RMS(Int)= 0.00000865 Iteration 3 RMS(Cart)= 0.00001793 RMS(Int)= 0.00000341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07822 0.00018 -0.00074 0.00214 0.00140 2.07962 R2 2.77472 -0.00069 -0.00052 -0.00122 -0.00174 2.77298 R3 2.52295 0.00112 0.00004 0.00208 0.00212 2.52507 R4 2.08199 -0.00006 -0.00057 0.00037 -0.00020 2.08180 R5 2.52792 -0.00107 0.00072 -0.00020 0.00052 2.52844 R6 2.06794 0.00015 -0.00045 0.00266 0.00221 2.07015 R7 2.80284 -0.00052 0.00138 -0.00479 -0.00340 2.79943 R8 2.08157 -0.00155 -0.00171 -0.00089 -0.00260 2.07897 R9 2.79570 -0.00010 -0.00034 0.00007 -0.00027 2.79542 R10 2.28881 0.00016 -0.00013 0.00002 -0.00011 2.28870 R11 2.60138 0.00031 0.00005 0.00055 0.00060 2.60198 R12 2.74588 0.00003 -0.00001 -0.00036 -0.00036 2.74552 R13 2.06955 0.00007 0.00013 -0.00004 0.00009 2.06964 R14 2.06834 0.00004 0.00010 0.00033 0.00042 2.06877 R15 2.06779 0.00006 -0.00015 0.00030 0.00015 2.06795 R16 2.28252 0.00053 -0.00047 0.00187 0.00140 2.28392 R17 2.59944 0.00149 -0.00067 0.00275 0.00208 2.60153 R18 2.74837 -0.00040 0.00004 -0.00103 -0.00099 2.74738 R19 2.06940 0.00003 0.00003 0.00010 0.00014 2.06953 R20 2.06862 0.00005 0.00010 0.00034 0.00044 2.06905 R21 2.06832 -0.00010 -0.00018 -0.00005 -0.00022 2.06809 A1 1.98525 -0.00002 0.00247 -0.00656 -0.00410 1.98115 A2 2.09365 0.00069 0.00185 -0.00794 -0.00608 2.08756 A3 2.20408 -0.00067 -0.00427 0.01442 0.01016 2.21424 A4 1.99881 0.00061 0.00210 -0.00328 -0.00118 1.99763 A5 2.17286 -0.00164 -0.00196 0.00579 0.00383 2.17669 A6 2.11102 0.00104 -0.00005 -0.00255 -0.00260 2.10842 A7 2.13721 -0.00035 0.00269 -0.01078 -0.00809 2.12912 A8 2.15966 0.00028 -0.00278 0.01583 0.01305 2.17271 A9 1.98631 0.00007 0.00009 -0.00507 -0.00498 1.98133 A10 2.16256 -0.00095 -0.00055 -0.00034 -0.00089 2.16167 A11 2.10223 0.00052 0.00035 -0.00009 0.00025 2.10248 A12 2.01840 0.00043 0.00020 0.00043 0.00062 2.01902 A13 2.25682 0.00019 -0.00001 0.00125 0.00124 2.25806 A14 1.89963 -0.00023 -0.00029 -0.00104 -0.00133 1.89830 A15 2.12671 0.00004 0.00031 -0.00021 0.00010 2.12681 A16 2.03187 0.00040 -0.00004 0.00194 0.00190 2.03377 A17 1.78643 0.00029 -0.00066 0.00329 0.00263 1.78906 A18 1.91884 -0.00010 0.00095 -0.00026 0.00069 1.91953 A19 1.90834 -0.00012 -0.00035 -0.00221 -0.00257 1.90577 A20 1.95679 -0.00003 0.00025 -0.00108 -0.00083 1.95595 A21 1.95561 -0.00009 -0.00018 -0.00034 -0.00052 1.95509 A22 1.93227 0.00005 -0.00003 0.00068 0.00065 1.93292 A23 2.26045 -0.00023 -0.00301 0.00114 -0.00189 2.25856 A24 1.88624 0.00097 0.00128 0.00429 0.00555 1.89179 A25 2.13627 -0.00076 0.00172 -0.00562 -0.00392 2.13235 A26 2.03610 0.00007 -0.00028 -0.00004 -0.00032 2.03578 A27 1.78881 0.00016 -0.00040 0.00111 0.00071 1.78952 A28 1.92337 -0.00014 0.00094 -0.00144 -0.00050 1.92288 A29 1.90158 -0.00005 -0.00044 0.00055 0.00011 1.90169 A30 1.95667 0.00000 0.00000 -0.00048 -0.00048 1.95619 A31 1.95386 0.00003 0.00016 0.00011 0.00027 1.95413 A32 1.93391 0.00000 -0.00025 0.00018 -0.00007 1.93384 D1 0.95228 -0.00036 -0.09278 -0.05963 -0.15241 0.79986 D2 -2.15545 -0.00081 -0.09628 -0.05812 -0.15440 -2.30985 D3 -2.16714 -0.00044 -0.09562 -0.05543 -0.15105 -2.31819 D4 1.00832 -0.00089 -0.09912 -0.05392 -0.15304 0.85529 D5 -0.01675 -0.00036 -0.00120 0.00242 0.00122 -0.01553 D6 3.12856 -0.00055 -0.00495 0.01083 0.00589 3.13445 D7 3.10141 -0.00029 0.00180 -0.00198 -0.00018 3.10123 D8 -0.03646 -0.00048 -0.00194 0.00643 0.00449 -0.03197 D9 -0.03981 -0.00049 0.00565 -0.00665 -0.00099 -0.04080 D10 3.10134 0.00025 0.00318 0.00335 0.00653 3.10787 D11 3.13771 -0.00095 0.00191 -0.00505 -0.00313 3.13458 D12 -0.00432 -0.00021 -0.00056 0.00495 0.00439 0.00006 D13 -0.99548 -0.00005 -0.08183 0.01206 -0.06978 -1.06526 D14 2.16919 0.00046 -0.08144 0.02203 -0.05940 2.10979 D15 2.14954 -0.00023 -0.08528 0.01983 -0.06545 2.08410 D16 -0.96897 0.00028 -0.08488 0.02981 -0.05507 -1.02405 D17 -0.00103 -0.00028 -0.00196 0.01206 0.01010 0.00907 D18 -3.13533 -0.00019 -0.00196 0.01054 0.00857 -3.12676 D19 3.14016 0.00040 -0.00424 0.02127 0.01703 -3.12600 D20 0.00585 0.00050 -0.00424 0.01974 0.01550 0.02135 D21 -3.13611 0.00003 0.00080 0.00068 0.00148 -3.13464 D22 0.01212 0.00012 0.00080 -0.00072 0.00008 0.01220 D23 -3.06318 -0.00003 0.01034 0.01860 0.02894 -3.03424 D24 -0.98092 0.00004 0.01070 0.01901 0.02972 -0.95121 D25 1.14382 -0.00003 0.01105 0.01826 0.02931 1.17313 D26 3.13259 -0.00008 0.00085 0.00154 0.00240 3.13499 D27 0.01208 0.00038 0.00129 0.01057 0.01185 0.02393 D28 -2.97579 0.00001 0.00889 -0.01285 -0.00396 -2.97975 D29 -0.89029 0.00003 0.00910 -0.01346 -0.00436 -0.89465 D30 1.23499 -0.00008 0.00910 -0.01379 -0.00469 1.23031 Item Value Threshold Converged? Maximum Force 0.001636 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.330762 0.001800 NO RMS Displacement 0.111823 0.001200 NO Predicted change in Energy=-1.364657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895787 0.290153 -0.156331 2 1 0 -0.597679 1.343214 -0.271518 3 6 0 -2.249496 0.007906 -0.647308 4 1 0 -2.477322 0.444055 -1.632943 5 6 0 -0.033681 -0.586607 0.366662 6 6 0 -3.175644 -0.683796 0.026506 7 1 0 0.975899 -0.294201 0.675401 8 1 0 -3.000912 -1.145550 1.009650 9 6 0 -4.527945 -0.876855 -0.541178 10 8 0 -4.979351 -0.494687 -1.598063 11 8 0 -5.284682 -1.600148 0.353287 12 6 0 -6.650865 -1.895872 -0.042825 13 1 0 -7.063153 -2.362869 0.857957 14 1 0 -7.173936 -0.969815 -0.302210 15 1 0 -6.637829 -2.584893 -0.892880 16 6 0 -0.323679 -2.023833 0.578360 17 8 0 -1.172141 -2.542239 1.265442 18 8 0 0.595270 -2.761760 -0.133129 19 6 0 0.479172 -4.208237 -0.044246 20 1 0 1.395825 -4.550856 -0.535890 21 1 0 0.433498 -4.519630 1.004441 22 1 0 -0.418204 -4.526719 -0.583665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100487 0.000000 3 C 1.467396 2.157027 0.000000 4 H 2.169175 2.488980 1.101639 0.000000 5 C 1.336210 2.109402 2.508270 3.321455 0.000000 6 C 2.485911 3.292945 1.337994 2.124494 3.161817 7 H 2.129896 2.460474 3.499143 4.218792 1.095478 8 H 2.802197 3.689291 2.154204 3.127985 3.087121 9 C 3.834395 4.521992 2.446506 2.672416 4.594216 10 O 4.401144 4.933219 2.934049 2.672566 5.322429 11 O 4.805762 5.569718 3.577622 4.000644 5.347940 12 C 6.157314 6.869137 4.833407 5.042043 6.757883 13 H 6.789971 7.537447 5.572942 5.925644 7.267046 14 H 6.404994 6.971241 5.032409 5.082132 7.181746 15 H 6.463702 7.231841 5.102978 5.199235 7.013870 16 C 2.494316 3.483443 3.055978 3.952027 1.481396 17 O 3.181235 4.217700 3.364899 4.361431 2.434829 18 O 3.396758 4.277042 4.003514 4.686952 2.318762 19 C 4.705166 5.659493 5.058179 5.736605 3.680770 20 H 5.369444 6.227681 5.838074 6.415133 4.309682 21 H 5.123320 6.088049 5.515915 6.329837 4.011694 22 H 4.859316 5.880965 4.890859 5.481746 4.071297 6 7 8 9 10 6 C 0.000000 7 H 4.219971 0.000000 8 H 1.100146 4.080630 0.000000 9 C 1.479275 5.666731 2.192965 0.000000 10 O 2.434820 6.377605 3.337366 1.211126 0.000000 11 O 2.322612 6.403447 2.419313 1.376907 2.263413 12 C 3.681182 7.826157 3.872060 2.406978 2.678814 13 H 4.315474 8.302955 4.243427 3.254704 3.723488 14 H 4.021965 8.236018 4.377898 2.658386 2.592524 15 H 4.055388 8.104051 4.349540 2.737280 2.759854 16 C 3.199054 2.165628 2.850434 4.499420 5.361940 17 O 3.000465 3.164791 2.315291 4.159182 5.185266 18 O 4.308504 2.624394 4.104949 5.474185 6.193711 19 C 5.077831 4.010524 4.754128 6.034589 6.782351 20 H 6.014048 4.445523 5.772010 6.970607 7.630439 21 H 5.356854 4.272788 4.814521 6.346232 7.229947 22 H 4.769050 4.630656 4.543274 5.496661 6.171738 11 12 13 14 15 11 O 0.000000 12 C 1.452864 0.000000 13 H 1.999848 1.095206 0.000000 14 H 2.096730 1.094744 1.816276 0.000000 15 H 2.086544 1.094310 1.815386 1.801327 0.000000 16 C 4.984147 6.358894 6.753786 6.986586 6.507522 17 O 4.316544 5.669724 5.907811 6.399343 5.876557 18 O 6.013301 7.298246 7.732581 7.974975 7.275042 19 C 6.338941 7.495630 7.817034 8.314083 7.348955 20 H 7.357071 8.487714 8.847848 9.290816 8.278409 21 H 6.453290 7.626865 7.802105 8.495974 7.572761 22 H 5.755459 6.786747 7.135536 7.640072 6.523040 16 17 18 19 20 16 C 0.000000 17 O 1.208600 0.000000 18 O 1.376670 2.264494 0.000000 19 C 2.409113 2.686572 1.453848 0.000000 20 H 3.253320 3.724754 2.000993 1.095150 0.000000 21 H 2.642700 2.560522 2.100082 1.094896 1.816499 22 H 2.761100 2.815275 2.084512 1.094389 1.814819 21 22 21 H 0.000000 22 H 1.802089 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040452 2.115228 -0.192244 2 1 0 -1.085485 3.210780 -0.286095 3 6 0 0.263180 1.619893 0.264308 4 1 0 0.686863 2.171370 1.118692 5 6 0 -2.125724 1.384262 -0.463041 6 6 0 0.935916 0.611323 -0.301765 7 1 0 -3.073721 1.842745 -0.764980 8 1 0 0.558348 0.023343 -1.151496 9 6 0 2.266109 0.216045 0.210676 10 8 0 2.902417 0.676801 1.132437 11 8 0 2.743721 -0.824986 -0.553532 12 6 0 4.046191 -1.354434 -0.187376 13 1 0 4.245516 -2.070896 -0.991383 14 1 0 4.785008 -0.546942 -0.163513 15 1 0 3.974320 -1.843110 0.789120 16 6 0 -2.183470 -0.093732 -0.380979 17 8 0 -1.549394 -0.921438 -0.992178 18 8 0 -3.159398 -0.440604 0.525919 19 6 0 -3.374447 -1.862388 0.740295 20 1 0 -4.285106 -1.875933 1.348465 21 1 0 -3.512393 -2.372223 -0.218787 22 1 0 -2.515935 -2.274498 1.279562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5744407 0.4364803 0.3764069 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 403.7734987048 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Product Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.008054 -0.004736 -0.001229 Ang= 1.08 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) = -0.224855509745 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9943 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 -0.000274301 0.000261797 0.000241765 2 1 -0.000098856 0.000082926 0.000114090 3 6 -0.000072709 0.000143942 -0.000211806 4 1 0.000088757 -0.000162024 -0.000122944 5 6 -0.000017716 -0.000514051 -0.000073860 6 6 0.000020661 0.000179726 0.000274257 7 1 0.000103549 0.000015509 -0.000211913 8 1 0.000521468 -0.000298049 -0.000056264 9 6 0.000106894 -0.000073166 0.000000303 10 8 -0.000080755 0.000021997 -0.000112569 11 8 -0.000024210 0.000083235 0.000087933 12 6 0.000026002 0.000039015 -0.000064047 13 1 0.000054394 -0.000018726 0.000001249 14 1 -0.000024824 -0.000000083 -0.000015189 15 1 -0.000019126 -0.000002314 0.000019667 16 6 -0.000431873 0.000651035 0.000154228 17 8 -0.000186502 -0.000145043 -0.000090018 18 8 0.000343683 -0.000342306 0.000080802 19 6 -0.000033246 0.000064014 -0.000071842 20 1 0.000001828 0.000008107 -0.000003464 21 1 -0.000019479 0.000004974 0.000018329 22 1 0.000016359 -0.000000518 0.000041294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651035 RMS 0.000181147 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 0.001212621 RMS 0.000274264 Search for a local minimum. Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -2.19D-04 DEPred=-1.36D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 3.5676D-01 1.0093D+00 Trust test= 1.61D+00 RLast= 3.36D-01 DXMaxT set to 3.57D-01 ITU= 1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00022 0.00022 0.00045 0.00134 0.00269 Eigenvalues --- 0.01572 0.01607 0.01881 0.02138 0.02303 Eigenvalues --- 0.02379 0.03168 0.03442 0.05096 0.05106 Eigenvalues --- 0.06021 0.06027 0.06054 0.06059 0.10276 Eigenvalues --- 0.10376 0.10709 0.10910 0.11314 0.11392 Eigenvalues --- 0.12036 0.12481 0.12889 0.13251 0.14301 Eigenvalues --- 0.14335 0.14617 0.15016 0.15074 0.17560 Eigenvalues --- 0.18386 0.21668 0.21866 0.23539 0.25892 Eigenvalues --- 0.25900 0.26209 0.26238 0.27022 0.27267 Eigenvalues --- 0.27704 0.27733 0.27850 0.32083 0.36617 Eigenvalues --- 0.36772 0.41403 0.42058 0.43645 0.50953 Eigenvalues --- 0.51241 0.77078 0.79968 0.90959 0.92006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.13773920D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03045 -0.03045 Iteration 1 RMS(Cart)= 0.15560648 RMS(Int)= 0.06345926 Iteration 2 RMS(Cart)= 0.11703869 RMS(Int)= 0.02144165 Iteration 3 RMS(Cart)= 0.05406068 RMS(Int)= 0.00172577 Iteration 4 RMS(Cart)= 0.00308023 RMS(Int)= 0.00003211 Iteration 5 RMS(Cart)= 0.00000441 RMS(Int)= 0.00003205 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07962 0.00004 0.00004 0.00324 0.00328 2.08290 R2 2.77298 -0.00047 -0.00005 -0.00219 -0.00224 2.77074 R3 2.52507 -0.00004 0.00006 0.00261 0.00267 2.52774 R4 2.08180 0.00003 -0.00001 0.00004 0.00003 2.08182 R5 2.52844 -0.00030 0.00002 -0.00134 -0.00133 2.52712 R6 2.07015 0.00004 0.00007 0.00324 0.00331 2.07347 R7 2.79943 -0.00015 -0.00010 -0.00703 -0.00713 2.79230 R8 2.07897 0.00016 -0.00008 0.00520 0.00512 2.08409 R9 2.79542 -0.00001 -0.00001 0.00173 0.00173 2.79715 R10 2.28870 0.00014 0.00000 0.00061 0.00061 2.28930 R11 2.60198 -0.00004 0.00002 -0.00092 -0.00090 2.60107 R12 2.74552 -0.00002 -0.00001 -0.00023 -0.00024 2.74527 R13 2.06964 -0.00001 0.00000 -0.00002 -0.00001 2.06962 R14 2.06877 0.00002 0.00001 -0.00093 -0.00092 2.06785 R15 2.06795 -0.00001 0.00000 0.00062 0.00063 2.06857 R16 2.28392 0.00014 0.00004 0.00234 0.00238 2.28630 R17 2.60153 0.00032 0.00006 0.00485 0.00491 2.60644 R18 2.74738 -0.00007 -0.00003 -0.00149 -0.00152 2.74586 R19 2.06953 0.00000 0.00000 0.00013 0.00014 2.06967 R20 2.06905 0.00002 0.00001 -0.00056 -0.00055 2.06851 R21 2.06809 -0.00003 -0.00001 0.00007 0.00006 2.06816 A1 1.98115 0.00048 -0.00012 -0.01057 -0.01071 1.97044 A2 2.08756 0.00061 -0.00019 -0.01282 -0.01302 2.07454 A3 2.21424 -0.00109 0.00031 0.02315 0.02344 2.23768 A4 1.99763 0.00058 -0.00004 -0.00538 -0.00542 1.99221 A5 2.17669 -0.00121 0.00012 0.00735 0.00746 2.18415 A6 2.10842 0.00064 -0.00008 -0.00214 -0.00223 2.10619 A7 2.12912 0.00024 -0.00025 -0.01594 -0.01625 2.11287 A8 2.17271 -0.00059 0.00040 0.01749 0.01782 2.19053 A9 1.98133 0.00035 -0.00015 -0.00170 -0.00193 1.97940 A10 2.16167 -0.00048 -0.00003 -0.00409 -0.00417 2.15750 A11 2.10248 0.00015 0.00001 0.00047 0.00042 2.10290 A12 2.01902 0.00033 0.00002 0.00350 0.00345 2.02247 A13 2.25806 0.00007 0.00004 -0.00042 -0.00038 2.25769 A14 1.89830 -0.00005 -0.00004 0.00127 0.00123 1.89952 A15 2.12681 -0.00002 0.00000 -0.00085 -0.00085 2.12596 A16 2.03377 -0.00003 0.00006 -0.00078 -0.00072 2.03305 A17 1.78906 -0.00009 0.00008 -0.00073 -0.00065 1.78841 A18 1.91953 0.00006 0.00002 -0.00715 -0.00712 1.91241 A19 1.90577 0.00003 -0.00008 0.00769 0.00761 1.91338 A20 1.95595 0.00003 -0.00003 0.00053 0.00050 1.95645 A21 1.95509 -0.00001 -0.00002 -0.00008 -0.00010 1.95499 A22 1.93292 -0.00001 0.00002 -0.00025 -0.00022 1.93270 A23 2.25856 0.00002 -0.00006 0.01674 0.01665 2.27521 A24 1.89179 0.00018 0.00017 -0.00672 -0.00658 1.88521 A25 2.13235 -0.00020 -0.00012 -0.01046 -0.01060 2.12175 A26 2.03578 -0.00008 -0.00001 -0.00263 -0.00264 2.03313 A27 1.78952 0.00000 0.00002 -0.00256 -0.00254 1.78697 A28 1.92288 -0.00002 -0.00002 -0.00763 -0.00764 1.91523 A29 1.90169 0.00002 0.00000 0.01023 0.01024 1.91193 A30 1.95619 0.00002 -0.00001 0.00085 0.00082 1.95701 A31 1.95413 0.00001 0.00001 0.00035 0.00035 1.95448 A32 1.93384 -0.00002 0.00000 -0.00117 -0.00116 1.93268 D1 0.79986 0.00000 -0.00464 -0.06306 -0.06771 0.73216 D2 -2.30985 -0.00018 -0.00470 -0.05661 -0.06133 -2.37117 D3 -2.31819 -0.00014 -0.00460 -0.05112 -0.05571 -2.37390 D4 0.85529 -0.00032 -0.00466 -0.04468 -0.04933 0.80596 D5 -0.01553 -0.00014 0.00004 -0.01858 -0.01850 -0.03404 D6 3.13445 -0.00030 0.00018 0.00468 0.00480 3.13925 D7 3.10123 0.00001 -0.00001 -0.03111 -0.03105 3.07018 D8 -0.03197 -0.00016 0.00014 -0.00784 -0.00775 -0.03972 D9 -0.04080 -0.00015 -0.00003 -0.02904 -0.02905 -0.06985 D10 3.10787 0.00003 0.00020 -0.00807 -0.00790 3.09997 D11 3.13458 -0.00034 -0.00010 -0.02217 -0.02224 3.11234 D12 0.00006 -0.00016 0.00013 -0.00120 -0.00109 -0.00103 D13 -1.06526 0.00027 -0.00212 0.46979 0.46757 -0.59769 D14 2.10979 0.00034 -0.00181 0.48489 0.48308 2.59286 D15 2.08410 0.00011 -0.00199 0.49138 0.48939 2.57349 D16 -1.02405 0.00018 -0.00168 0.50648 0.50490 -0.51914 D17 0.00907 -0.00006 0.00031 0.08354 0.08383 0.09290 D18 -3.12676 -0.00001 0.00026 0.08339 0.08363 -3.04313 D19 -3.12600 0.00011 0.00052 0.10289 0.10343 -3.02257 D20 0.02135 0.00016 0.00047 0.10274 0.10324 0.12459 D21 -3.13464 0.00000 0.00004 0.00009 0.00014 -3.13450 D22 0.01220 0.00005 0.00000 -0.00004 -0.00004 0.01215 D23 -3.03424 -0.00003 0.00088 -0.12435 -0.12347 3.12548 D24 -0.95121 -0.00002 0.00090 -0.12740 -0.12649 -1.07769 D25 1.17313 0.00002 0.00089 -0.12730 -0.12642 1.04671 D26 3.13499 -0.00001 0.00007 -0.00570 -0.00552 3.12946 D27 0.02393 0.00005 0.00036 0.00747 0.00772 0.03165 D28 -2.97975 0.00000 -0.00012 -0.13775 -0.13788 -3.11762 D29 -0.89465 0.00001 -0.00013 -0.14169 -0.14180 -1.03645 D30 1.23031 -0.00002 -0.00014 -0.14136 -0.14151 1.08880 Item Value Threshold Converged? Maximum Force 0.001213 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 1.162820 0.001800 NO RMS Displacement 0.294533 0.001200 NO Predicted change in Energy=-2.281394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958771 0.243481 -0.181448 2 1 0 -0.643091 1.298593 -0.225956 3 6 0 -2.340951 0.042244 -0.627380 4 1 0 -2.614573 0.622663 -1.522862 5 6 0 -0.075128 -0.678639 0.216179 6 6 0 -3.243394 -0.729884 -0.012756 7 1 0 0.957448 -0.403112 0.464745 8 1 0 -3.015718 -1.351054 0.869628 9 6 0 -4.629469 -0.817968 -0.524609 10 8 0 -5.109775 -0.338379 -1.528055 11 8 0 -5.379807 -1.568974 0.351484 12 6 0 -6.775451 -1.769867 0.001826 13 1 0 -7.137796 -2.394990 0.824861 14 1 0 -7.286563 -0.803076 -0.036619 15 1 0 -6.842692 -2.282443 -0.963050 16 6 0 -0.340321 -2.127620 0.332351 17 8 0 -1.348205 -2.716654 0.650104 18 8 0 0.834037 -2.799106 0.063334 19 6 0 0.784186 -4.249153 0.142212 20 1 0 1.818097 -4.532311 -0.082199 21 1 0 0.482380 -4.554381 1.149145 22 1 0 0.082917 -4.632610 -0.605412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102223 0.000000 3 C 1.466211 2.149949 0.000000 4 H 2.164452 2.454707 1.101654 0.000000 5 C 1.337624 2.104165 2.522938 3.341621 0.000000 6 C 2.489056 3.304807 1.337292 2.122551 3.176940 7 H 2.123098 2.436102 3.502930 4.214514 1.097231 8 H 2.806837 3.721598 2.153514 3.127376 3.086455 9 C 3.836465 4.523299 2.447007 2.670531 4.616297 10 O 4.402584 4.932180 2.936404 2.673885 5.339081 11 O 4.807762 5.567123 3.576150 3.995368 5.380578 12 C 6.157997 6.860989 4.831608 5.036048 6.791984 13 H 6.793713 7.545062 5.573045 5.922633 7.293670 14 H 6.415389 6.970551 5.051994 5.105795 7.216938 15 H 6.450715 7.197373 5.077649 5.160429 7.054268 16 C 2.503715 3.484581 3.103533 4.022200 1.477622 17 O 3.099280 4.169757 3.198286 4.180492 2.441827 18 O 3.539973 4.365401 4.316353 5.110521 2.312211 19 C 4.829743 5.740222 5.364219 6.169167 3.673208 20 H 5.525309 6.330683 6.206566 6.949664 4.303965 21 H 5.183326 6.116771 5.679455 6.597918 4.025247 22 H 5.004111 5.987507 5.265917 5.977965 4.041519 6 7 8 9 10 6 C 0.000000 7 H 4.240503 0.000000 8 H 1.102854 4.104702 0.000000 9 C 1.480188 5.688987 2.198242 0.000000 10 O 2.435731 6.386441 3.340578 1.211446 0.000000 11 O 2.324006 6.444600 2.429995 1.376429 2.262730 12 C 3.682011 7.866387 3.881247 2.405927 2.676597 13 H 4.317470 8.344473 4.252450 3.255729 3.725417 14 H 4.043902 8.268922 4.400191 2.701574 2.679316 15 H 4.033416 8.149397 4.344183 2.689847 2.664886 16 C 3.240462 2.162328 2.837159 4.565781 5.423115 17 O 2.824603 3.271524 2.166485 3.968836 4.954794 18 O 4.573063 2.432519 4.191369 5.841274 6.626959 19 C 5.350763 3.863428 4.833982 6.444016 7.267924 20 H 6.331032 4.253252 5.864482 7.454072 8.226480 21 H 5.464264 4.234044 4.751434 6.549293 7.497617 22 H 5.162059 4.449573 4.748252 6.063383 6.801157 11 12 13 14 15 11 O 0.000000 12 C 1.452736 0.000000 13 H 1.999228 1.095198 0.000000 14 H 2.091159 1.094257 1.816170 0.000000 15 H 2.092146 1.094642 1.815594 1.801061 0.000000 16 C 5.070391 6.453536 6.820536 7.081019 6.631958 17 O 4.202400 5.547222 5.801153 6.276741 5.742839 18 O 6.340986 7.679025 8.018313 8.362910 7.762253 19 C 6.724728 7.957052 8.164663 8.777495 7.953542 20 H 7.796106 9.027028 9.251968 9.838908 8.991501 21 H 6.626775 7.857860 7.926866 8.708318 7.954857 22 H 6.335840 7.456625 7.693589 8.324548 7.322244 16 17 18 19 20 16 C 0.000000 17 O 1.209859 0.000000 18 O 1.379268 2.261255 0.000000 19 C 2.408645 2.674621 1.453046 0.000000 20 H 3.257785 3.722680 1.998388 1.095222 0.000000 21 H 2.689453 2.641462 2.093714 1.094608 1.816821 22 H 2.708045 2.700985 2.091205 1.094422 1.815120 21 22 21 H 0.000000 22 H 1.801156 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 -0.942229 2.092481 -0.263252 2 1 0 -0.973662 3.178510 -0.448858 3 6 0 0.378737 1.625589 0.168992 4 1 0 0.873311 2.285760 0.899207 5 6 0 -2.064430 1.379552 -0.410333 6 6 0 0.993732 0.528194 -0.284721 7 1 0 -3.011548 1.863797 -0.679386 8 1 0 0.534247 -0.179879 -0.994506 9 6 0 2.353374 0.180470 0.185832 10 8 0 3.031344 0.712997 1.036934 11 8 0 2.802913 -0.911112 -0.521924 12 6 0 4.127939 -1.401517 -0.183919 13 1 0 4.240952 -2.259372 -0.855314 14 1 0 4.869366 -0.621935 -0.383758 15 1 0 4.152402 -1.698797 0.869300 16 6 0 -2.188440 -0.078221 -0.203233 17 8 0 -1.397676 -0.969480 -0.413250 18 8 0 -3.464525 -0.337425 0.251517 19 6 0 -3.792616 -1.730509 0.502551 20 1 0 -4.838927 -1.671768 0.820820 21 1 0 -3.673703 -2.310000 -0.418435 22 1 0 -3.145277 -2.122389 1.293211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7474970 0.4107352 0.3512507 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 402.2782057090 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Product Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999745 0.017106 0.005881 0.013498 Ang= 2.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224822025337 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9943 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 -0.000313177 0.000679226 -0.000498079 2 1 0.000058955 0.000074248 0.000221914 3 6 0.000199796 0.000590590 0.000126414 4 1 -0.000084189 -0.000115384 -0.000225365 5 6 0.000294758 -0.001145089 -0.001212956 6 6 0.000030719 -0.001013391 0.000762966 7 1 0.000141694 0.000190595 0.000670358 8 1 -0.000595280 0.000664690 -0.000485912 9 6 0.000257852 0.000199459 -0.000564641 10 8 0.000056651 -0.000032124 0.000273622 11 8 0.000034467 -0.000154206 0.000294692 12 6 -0.000069392 -0.000011312 0.000001963 13 1 0.000033759 -0.000000158 -0.000013145 14 1 -0.000043247 0.000029240 -0.000017560 15 1 -0.000010587 -0.000011007 -0.000001343 16 6 -0.000591906 0.001150543 0.001754427 17 8 0.000371906 -0.000629182 -0.000378462 18 8 0.000036889 -0.000364730 -0.000628072 19 6 0.000304986 -0.000023758 -0.000139485 20 1 -0.000010282 -0.000148216 0.000057709 21 1 -0.000029284 0.000059495 0.000015288 22 1 -0.000075087 0.000010468 -0.000014331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754427 RMS 0.000462078 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 0.001043019 RMS 0.000302778 Search for a local minimum. Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= 3.35D-05 DEPred=-2.28D-04 R=-1.47D-01 Trust test=-1.47D-01 RLast= 1.05D+00 DXMaxT set to 1.78D-01 ITU= -1 1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00022 0.00024 0.00089 0.00134 0.00284 Eigenvalues --- 0.01572 0.01607 0.01881 0.02156 0.02295 Eigenvalues --- 0.02389 0.03175 0.03423 0.05104 0.05204 Eigenvalues --- 0.06021 0.06027 0.06054 0.06059 0.10267 Eigenvalues --- 0.10392 0.10729 0.10929 0.11321 0.11389 Eigenvalues --- 0.11982 0.12488 0.12949 0.13185 0.14301 Eigenvalues --- 0.14335 0.14623 0.15015 0.15073 0.17507 Eigenvalues --- 0.18385 0.21667 0.21878 0.23593 0.25892 Eigenvalues --- 0.25900 0.26209 0.26239 0.27008 0.27266 Eigenvalues --- 0.27705 0.27736 0.27904 0.32017 0.36618 Eigenvalues --- 0.36777 0.41416 0.42052 0.43588 0.50956 Eigenvalues --- 0.51247 0.77080 0.80198 0.90964 0.92004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.79417373D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.43347 0.51176 0.05477 Iteration 1 RMS(Cart)= 0.11964878 RMS(Int)= 0.01657137 Iteration 2 RMS(Cart)= 0.04592261 RMS(Int)= 0.00099165 Iteration 3 RMS(Cart)= 0.00163755 RMS(Int)= 0.00000874 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000871 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08290 0.00008 -0.00193 -0.00023 -0.00216 2.08074 R2 2.77074 0.00011 0.00136 0.00019 0.00155 2.77229 R3 2.52774 0.00095 -0.00163 0.00084 -0.00079 2.52695 R4 2.08182 0.00014 -0.00001 -0.00036 -0.00037 2.08146 R5 2.52712 0.00051 0.00072 0.00023 0.00096 2.52807 R6 2.07347 0.00033 -0.00200 0.00093 -0.00107 2.07239 R7 2.79230 0.00000 0.00423 -0.00139 0.00284 2.79514 R8 2.08409 -0.00089 -0.00276 -0.00151 -0.00426 2.07983 R9 2.79715 -0.00024 -0.00096 -0.00022 -0.00119 2.79596 R10 2.28930 -0.00026 -0.00034 -0.00023 -0.00057 2.28873 R11 2.60107 0.00028 0.00048 0.00058 0.00106 2.60213 R12 2.74527 0.00009 0.00016 -0.00005 0.00010 2.74538 R13 2.06962 -0.00002 0.00000 0.00002 0.00002 2.06965 R14 2.06785 0.00005 0.00050 -0.00010 0.00040 2.06824 R15 2.06857 0.00001 -0.00036 0.00001 -0.00035 2.06822 R16 2.28630 -0.00010 -0.00142 0.00002 -0.00140 2.28490 R17 2.60644 0.00056 -0.00290 0.00213 -0.00076 2.60568 R18 2.74586 0.00009 0.00091 -0.00043 0.00048 2.74634 R19 2.06967 0.00002 -0.00008 -0.00014 -0.00022 2.06945 R20 2.06851 0.00001 0.00029 0.00031 0.00059 2.06910 R21 2.06816 0.00005 -0.00002 0.00004 0.00002 2.06817 A1 1.97044 0.00002 0.00629 0.00172 0.00801 1.97845 A2 2.07454 -0.00021 0.00771 0.00129 0.00900 2.08355 A3 2.23768 0.00019 -0.01384 -0.00295 -0.01679 2.22089 A4 1.99221 0.00003 0.00314 0.00230 0.00543 1.99764 A5 2.18415 0.00019 -0.00443 -0.00427 -0.00871 2.17544 A6 2.10619 -0.00022 0.00140 0.00214 0.00353 2.10973 A7 2.11287 -0.00042 0.00965 -0.00168 0.00796 2.12083 A8 2.19053 0.00080 -0.01081 0.00132 -0.00950 2.18104 A9 1.97940 -0.00037 0.00136 0.00050 0.00186 1.98126 A10 2.15750 0.00042 0.00241 -0.00096 0.00148 2.15897 A11 2.10290 -0.00013 -0.00025 0.00040 0.00017 2.10307 A12 2.02247 -0.00029 -0.00199 0.00051 -0.00146 2.02101 A13 2.25769 0.00017 0.00015 0.00108 0.00123 2.25891 A14 1.89952 -0.00027 -0.00062 -0.00095 -0.00157 1.89795 A15 2.12596 0.00011 0.00048 -0.00014 0.00034 2.12630 A16 2.03305 0.00004 0.00031 -0.00036 -0.00006 2.03299 A17 1.78841 -0.00005 0.00023 -0.00100 -0.00077 1.78764 A18 1.91241 0.00005 0.00400 -0.00058 0.00342 1.91583 A19 1.91338 0.00001 -0.00417 0.00154 -0.00264 1.91075 A20 1.95645 0.00001 -0.00024 0.00049 0.00026 1.95671 A21 1.95499 -0.00001 0.00009 -0.00029 -0.00020 1.95478 A22 1.93270 -0.00001 0.00009 -0.00017 -0.00008 1.93261 A23 2.27521 0.00104 -0.00933 0.00337 -0.00596 2.26924 A24 1.88521 -0.00031 0.00342 -0.00029 0.00312 1.88834 A25 2.12175 -0.00070 0.00622 -0.00287 0.00334 2.12509 A26 2.03313 0.00012 0.00152 0.00025 0.00177 2.03490 A27 1.78697 0.00029 0.00140 0.00158 0.00298 1.78995 A28 1.91523 -0.00016 0.00436 0.00019 0.00455 1.91978 A29 1.91193 -0.00006 -0.00581 -0.00116 -0.00696 1.90496 A30 1.95701 -0.00005 -0.00044 -0.00038 -0.00082 1.95619 A31 1.95448 0.00000 -0.00021 0.00026 0.00005 1.95453 A32 1.93268 -0.00001 0.00066 -0.00039 0.00027 1.93295 D1 0.73216 0.00030 0.04671 0.01491 0.06162 0.79378 D2 -2.37117 0.00021 0.04320 0.00963 0.05284 -2.31834 D3 -2.37390 0.00026 0.03984 0.01292 0.05275 -2.32114 D4 0.80596 0.00016 0.03633 0.00764 0.04397 0.84993 D5 -0.03404 0.00018 0.01042 -0.00072 0.00969 -0.02435 D6 3.13925 -0.00007 -0.00304 -0.00692 -0.00995 3.12930 D7 3.07018 0.00023 0.01760 0.00138 0.01897 3.08915 D8 -0.03972 -0.00002 0.00414 -0.00483 -0.00067 -0.04040 D9 -0.06985 0.00027 0.01651 -0.00064 0.01586 -0.05398 D10 3.09997 0.00012 0.00412 0.00143 0.00555 3.10552 D11 3.11234 0.00017 0.01277 -0.00623 0.00653 3.11888 D12 -0.00103 0.00001 0.00038 -0.00416 -0.00378 -0.00481 D13 -0.59769 0.00021 -0.26107 0.00810 -0.25295 -0.85064 D14 2.59286 -0.00053 -0.27042 0.00339 -0.26704 2.32582 D15 2.57349 -0.00001 -0.27367 0.00234 -0.27133 2.30216 D16 -0.51914 -0.00075 -0.28303 -0.00237 -0.28542 -0.80456 D17 0.09290 0.00001 -0.04804 0.01893 -0.02910 0.06380 D18 -3.04313 0.00009 -0.04785 0.02019 -0.02765 -3.07078 D19 -3.02257 -0.00015 -0.05953 0.02086 -0.03868 -3.06124 D20 0.12459 -0.00006 -0.05934 0.02212 -0.03723 0.08736 D21 -3.13450 -0.00003 -0.00016 0.00123 0.00107 -3.13343 D22 0.01215 0.00004 0.00002 0.00236 0.00238 0.01454 D23 3.12548 -0.00001 0.06836 -0.01962 0.04874 -3.10897 D24 -1.07769 0.00000 0.07003 -0.01985 0.05018 -1.02751 D25 1.04671 0.00002 0.07002 -0.01945 0.05057 1.09728 D26 3.12946 0.00038 0.00300 0.00359 0.00656 3.13602 D27 0.03165 -0.00034 -0.00503 -0.00082 -0.00582 0.02584 D28 -3.11762 0.00005 0.07833 0.01361 0.09194 -3.02569 D29 -1.03645 0.00008 0.08057 0.01410 0.09467 -0.94178 D30 1.08880 -0.00008 0.08043 0.01299 0.09342 1.18222 Item Value Threshold Converged? Maximum Force 0.001043 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.655907 0.001800 NO RMS Displacement 0.160576 0.001200 NO Predicted change in Energy=-1.807833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.929888 0.269301 -0.163044 2 1 0 -0.627508 1.325319 -0.239001 3 6 0 -2.292701 0.018452 -0.644702 4 1 0 -2.533651 0.502874 -1.604125 5 6 0 -0.059355 -0.630120 0.307414 6 6 0 -3.210048 -0.702389 0.009946 7 1 0 0.958530 -0.344627 0.599092 8 1 0 -3.013951 -1.222635 0.959792 9 6 0 -4.574424 -0.859438 -0.540428 10 8 0 -5.030337 -0.464504 -1.590687 11 8 0 -5.338156 -1.562835 0.364027 12 6 0 -6.716058 -1.823202 -0.015707 13 1 0 -7.106639 -2.350135 0.861376 14 1 0 -7.236279 -0.876774 -0.193197 15 1 0 -6.735189 -2.449950 -0.912734 16 6 0 -0.338721 -2.072881 0.475351 17 8 0 -1.277975 -2.627361 0.997195 18 8 0 0.722233 -2.780692 -0.048714 19 6 0 0.639036 -4.229572 0.028142 20 1 0 1.625545 -4.543950 -0.328537 21 1 0 0.457169 -4.539813 1.062320 22 1 0 -0.164271 -4.578311 -0.628256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101079 0.000000 3 C 1.467031 2.155310 0.000000 4 H 2.168716 2.484624 1.101459 0.000000 5 C 1.337205 2.108343 2.512968 3.325628 0.000000 6 C 2.484600 3.292884 1.337797 2.124946 3.165530 7 H 2.126941 2.450844 3.499908 4.215181 1.096663 8 H 2.798205 3.691109 2.152882 3.127577 3.083231 9 C 3.833943 4.521301 2.447003 2.674341 4.599704 10 O 4.403444 4.941196 2.936458 2.677582 5.323616 11 O 4.802849 5.558352 3.576703 4.000753 5.360868 12 C 6.154677 6.858096 4.832537 5.042443 6.770492 13 H 6.786983 7.529869 5.572475 5.927105 7.275269 14 H 6.409756 6.966144 5.044229 5.099888 7.198590 15 H 6.454292 7.211819 5.089258 5.181710 7.026187 16 C 2.498568 3.484460 3.073473 3.971958 1.479124 17 O 3.139741 4.192251 3.275031 4.259339 2.439222 18 O 3.470596 4.326354 4.156951 4.878718 2.315743 19 C 4.768430 5.703710 5.205143 5.926743 3.677199 20 H 5.452065 6.287494 6.022302 6.663067 4.308292 21 H 5.152962 6.104894 5.590483 6.440779 4.015268 22 H 4.929699 5.934556 5.065641 5.690758 4.058903 6 7 8 9 10 6 C 0.000000 7 H 4.225178 0.000000 8 H 1.100599 4.084312 0.000000 9 C 1.479561 5.672488 2.194915 0.000000 10 O 2.435584 6.377776 3.338490 1.211145 0.000000 11 O 2.322625 6.417752 2.423345 1.376987 2.263181 12 C 3.680895 7.839864 3.875291 2.406402 2.677364 13 H 4.315486 8.314914 4.246297 3.255664 3.725486 14 H 4.035123 8.250200 4.390564 2.684463 2.643695 15 H 4.041278 8.118578 4.342841 2.708735 2.703356 16 C 3.215489 2.164494 2.848588 4.521663 5.372769 17 O 2.900532 3.220452 2.233444 4.044307 5.045326 18 O 4.448103 2.531778 4.171774 5.655757 6.390186 19 C 5.220804 3.939651 4.822235 6.233878 6.995580 20 H 6.185072 4.351978 5.849431 7.215272 7.907950 21 H 5.411266 4.250356 4.802381 6.436684 7.332075 22 H 4.970596 4.548751 4.680078 5.769504 6.444244 11 12 13 14 15 11 O 0.000000 12 C 1.452791 0.000000 13 H 1.998682 1.095211 0.000000 14 H 2.093812 1.094468 1.816514 0.000000 15 H 2.090165 1.094456 1.815325 1.801029 0.000000 16 C 5.026618 6.401086 6.784585 7.032349 6.556200 17 O 4.244902 5.589758 5.836834 6.323210 5.784505 18 O 6.195309 7.499737 7.893345 8.184357 7.514591 19 C 6.553711 7.738859 8.013866 8.562174 7.644050 20 H 7.606564 8.779674 9.081836 9.591580 8.638750 21 H 6.552542 7.745793 7.876945 8.612974 7.745863 22 H 6.070157 7.133846 7.441790 7.993994 6.912873 16 17 18 19 20 16 C 0.000000 17 O 1.209118 0.000000 18 O 1.378864 2.262359 0.000000 19 C 2.409838 2.679752 1.453300 0.000000 20 H 3.257416 3.723077 2.000837 1.095104 0.000000 21 H 2.657767 2.583106 2.097418 1.094920 1.816481 22 H 2.743275 2.772838 2.086431 1.094431 1.815063 21 22 21 H 0.000000 22 H 1.801588 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 -0.989024 2.106769 -0.234531 2 1 0 -1.023438 3.197834 -0.378640 3 6 0 0.316522 1.621904 0.226595 4 1 0 0.759710 2.212693 1.043764 5 6 0 -2.090290 1.380928 -0.454725 6 6 0 0.967039 0.575972 -0.295473 7 1 0 -3.035368 1.849652 -0.754384 8 1 0 0.559662 -0.058127 -1.097520 9 6 0 2.303166 0.193319 0.211914 10 8 0 2.941935 0.663382 1.127277 11 8 0 2.784487 -0.847599 -0.550263 12 6 0 4.092209 -1.365819 -0.187064 13 1 0 4.257459 -2.139899 -0.944018 14 1 0 4.836898 -0.565958 -0.246391 15 1 0 4.051508 -1.783037 0.823930 16 6 0 -2.178919 -0.088830 -0.314139 17 8 0 -1.454585 -0.956116 -0.744395 18 8 0 -3.319766 -0.384851 0.401477 19 6 0 -3.590353 -1.792458 0.641280 20 1 0 -4.582694 -1.768711 1.103826 21 1 0 -3.591101 -2.340366 -0.306690 22 1 0 -2.831311 -2.193311 1.320212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6560766 0.4234462 0.3645295 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 403.0906164838 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Product Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.010434 -0.001736 -0.006843 Ang= -1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224982999280 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9943 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 -0.000088683 -0.000000237 0.000098418 2 1 0.000006305 -0.000016205 -0.000043029 3 6 0.000079685 -0.000068376 -0.000065296 4 1 -0.000004405 0.000019130 0.000024868 5 6 0.000028316 0.000080120 0.000220650 6 6 -0.000027965 0.000092976 -0.000124676 7 1 -0.000004005 -0.000058307 -0.000108317 8 1 0.000054485 -0.000102926 0.000153238 9 6 0.000018128 -0.000011815 0.000088612 10 8 -0.000011157 0.000012095 -0.000071165 11 8 0.000015478 0.000024779 -0.000085753 12 6 -0.000008471 -0.000022919 0.000056272 13 1 -0.000040659 -0.000001351 -0.000004555 14 1 0.000007089 0.000005026 0.000007588 15 1 0.000014811 -0.000001101 -0.000005228 16 6 0.000014830 -0.000120249 -0.000385304 17 8 -0.000063460 0.000040428 0.000131483 18 8 0.000126653 0.000085175 0.000060150 19 6 -0.000118812 0.000004607 0.000063546 20 1 -0.000000650 0.000072254 -0.000013525 21 1 -0.000010604 -0.000016140 -0.000011631 22 1 0.000013092 -0.000016964 0.000013653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385304 RMS 0.000081136 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 0.000190609 RMS 0.000057156 Search for a local minimum. Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.61D-04 DEPred=-1.81D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-01 DXNew= 3.0000D-01 1.7535D+00 Trust test= 8.90D-01 RLast= 5.85D-01 DXMaxT set to 3.00D-01 ITU= 1 -1 1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00022 0.00024 0.00094 0.00134 0.00291 Eigenvalues --- 0.01573 0.01608 0.01880 0.02164 0.02307 Eigenvalues --- 0.02395 0.03177 0.03497 0.05104 0.05300 Eigenvalues --- 0.06022 0.06027 0.06054 0.06061 0.10287 Eigenvalues --- 0.10396 0.10737 0.10931 0.11329 0.11393 Eigenvalues --- 0.12064 0.12493 0.12987 0.13418 0.14309 Eigenvalues --- 0.14336 0.14633 0.15017 0.15080 0.17540 Eigenvalues --- 0.18385 0.21690 0.21899 0.23612 0.25892 Eigenvalues --- 0.25900 0.26213 0.26246 0.27015 0.27266 Eigenvalues --- 0.27705 0.27739 0.28236 0.32009 0.36634 Eigenvalues --- 0.36793 0.41427 0.42019 0.43579 0.51082 Eigenvalues --- 0.51247 0.77146 0.80285 0.90969 0.91998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-7.21280691D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84597 0.11579 0.02830 0.00994 Iteration 1 RMS(Cart)= 0.01181417 RMS(Int)= 0.00005402 Iteration 2 RMS(Cart)= 0.00011747 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08074 -0.00001 0.00019 -0.00010 0.00009 2.08083 R2 2.77229 -0.00007 -0.00014 -0.00009 -0.00023 2.77206 R3 2.52695 -0.00007 0.00000 0.00014 0.00014 2.52709 R4 2.08146 -0.00001 0.00006 0.00000 0.00006 2.08152 R5 2.52807 -0.00001 -0.00010 0.00007 -0.00003 2.52804 R6 2.07239 -0.00005 0.00002 -0.00002 -0.00001 2.07239 R7 2.79514 -0.00006 -0.00013 -0.00015 -0.00028 2.79486 R8 2.07983 0.00019 0.00049 0.00009 0.00057 2.08040 R9 2.79596 0.00001 0.00012 -0.00003 0.00009 2.79606 R10 2.28873 0.00007 0.00007 0.00003 0.00009 2.28882 R11 2.60213 -0.00002 -0.00013 -0.00001 -0.00014 2.60198 R12 2.74538 0.00002 0.00000 0.00001 0.00001 2.74539 R13 2.06965 0.00001 0.00000 -0.00003 -0.00003 2.06962 R14 2.06824 0.00000 -0.00003 0.00010 0.00007 2.06832 R15 2.06822 0.00000 0.00003 0.00004 0.00006 2.06829 R16 2.28490 0.00009 0.00011 0.00008 0.00020 2.28510 R17 2.60568 -0.00010 -0.00009 0.00016 0.00007 2.60575 R18 2.74634 -0.00003 -0.00001 0.00003 0.00003 2.74637 R19 2.06945 -0.00002 0.00003 0.00001 0.00003 2.06948 R20 2.06910 0.00000 -0.00007 -0.00005 -0.00012 2.06898 R21 2.06817 -0.00001 0.00000 -0.00005 -0.00005 2.06813 A1 1.97845 0.00005 -0.00078 0.00049 -0.00029 1.97816 A2 2.08355 0.00006 -0.00083 0.00033 -0.00050 2.08305 A3 2.22089 -0.00011 0.00159 -0.00084 0.00075 2.22164 A4 1.99764 0.00000 -0.00062 0.00019 -0.00042 1.99722 A5 2.17544 -0.00001 0.00102 -0.00022 0.00080 2.17624 A6 2.10973 0.00001 -0.00043 0.00004 -0.00039 2.10933 A7 2.12083 0.00011 -0.00052 0.00029 -0.00023 2.12060 A8 2.18104 -0.00015 0.00065 -0.00027 0.00039 2.18142 A9 1.98126 0.00005 -0.00016 -0.00002 -0.00018 1.98108 A10 2.15897 0.00000 -0.00006 0.00021 0.00016 2.15913 A11 2.10307 -0.00004 -0.00004 -0.00022 -0.00026 2.10281 A12 2.02101 0.00003 0.00009 0.00001 0.00010 2.02111 A13 2.25891 -0.00002 -0.00019 0.00006 -0.00013 2.25879 A14 1.89795 0.00002 0.00021 -0.00019 0.00002 1.89797 A15 2.12630 0.00000 -0.00002 0.00014 0.00012 2.12641 A16 2.03299 0.00006 0.00002 0.00048 0.00049 2.03348 A17 1.78764 0.00007 0.00012 0.00070 0.00082 1.78845 A18 1.91583 -0.00002 -0.00026 0.00032 0.00006 1.91589 A19 1.91075 -0.00003 0.00014 -0.00088 -0.00074 1.91001 A20 1.95671 -0.00002 -0.00005 -0.00021 -0.00027 1.95645 A21 1.95478 0.00000 0.00004 -0.00006 -0.00001 1.95477 A22 1.93261 0.00001 0.00002 0.00014 0.00016 1.93277 A23 2.26924 -0.00012 0.00030 0.00008 0.00038 2.26962 A24 1.88834 0.00003 -0.00028 0.00015 -0.00014 1.88820 A25 2.12509 0.00008 -0.00007 -0.00025 -0.00032 2.12477 A26 2.03490 -0.00018 -0.00017 -0.00068 -0.00085 2.03405 A27 1.78995 -0.00012 -0.00037 -0.00068 -0.00105 1.78891 A28 1.91978 0.00004 -0.00040 -0.00007 -0.00047 1.91930 A29 1.90496 0.00004 0.00068 0.00062 0.00130 1.90626 A30 1.95619 0.00003 0.00010 0.00028 0.00038 1.95657 A31 1.95453 0.00001 -0.00002 0.00009 0.00006 1.95460 A32 1.93295 -0.00001 0.00000 -0.00024 -0.00024 1.93271 D1 0.79378 -0.00005 -0.00539 0.00122 -0.00416 0.78961 D2 -2.31834 -0.00004 -0.00426 0.00065 -0.00361 -2.32195 D3 -2.32114 -0.00001 -0.00449 0.00216 -0.00233 -2.32347 D4 0.84993 0.00001 -0.00337 0.00159 -0.00178 0.84815 D5 -0.02435 -0.00003 -0.00080 -0.00045 -0.00125 -0.02559 D6 3.12930 0.00003 0.00129 -0.00029 0.00100 3.13030 D7 3.08915 -0.00007 -0.00173 -0.00144 -0.00317 3.08597 D8 -0.04040 -0.00002 0.00036 -0.00128 -0.00092 -0.04132 D9 -0.05398 -0.00002 -0.00132 0.00070 -0.00063 -0.05461 D10 3.10552 -0.00001 -0.00062 0.00063 0.00002 3.10553 D11 3.11888 0.00000 -0.00012 0.00008 -0.00004 3.11883 D12 -0.00481 0.00001 0.00058 0.00002 0.00060 -0.00421 D13 -0.85064 -0.00007 0.02178 -0.00172 0.02006 -0.83058 D14 2.32582 0.00008 0.02325 -0.00083 0.02242 2.34824 D15 2.30216 -0.00002 0.02373 -0.00158 0.02215 2.32431 D16 -0.80456 0.00013 0.02520 -0.00069 0.02451 -0.78005 D17 0.06380 0.00000 0.00118 0.00258 0.00376 0.06756 D18 -3.07078 0.00000 0.00098 0.00267 0.00365 -3.06713 D19 -3.06124 0.00001 0.00183 0.00252 0.00435 -3.05689 D20 0.08736 0.00001 0.00163 0.00261 0.00424 0.09160 D21 -3.13343 -0.00001 -0.00018 -0.00039 -0.00057 -3.13401 D22 0.01454 -0.00002 -0.00037 -0.00031 -0.00068 0.01386 D23 -3.10897 0.00000 -0.00307 0.00945 0.00638 -3.10259 D24 -1.02751 0.00001 -0.00319 0.00973 0.00654 -1.02098 D25 1.09728 -0.00001 -0.00325 0.00954 0.00630 1.10358 D26 3.13602 -0.00007 -0.00082 -0.00003 -0.00085 3.13517 D27 0.02584 0.00007 0.00048 0.00077 0.00125 0.02709 D28 -3.02569 -0.00001 -0.00885 -0.00519 -0.01404 -3.03972 D29 -0.94178 -0.00002 -0.00912 -0.00527 -0.01439 -0.95617 D30 1.18222 0.00002 -0.00893 -0.00521 -0.01415 1.16808 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.051932 0.001800 NO RMS Displacement 0.011766 0.001200 NO Predicted change in Energy=-2.269140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932641 0.267873 -0.162177 2 1 0 -0.629397 1.323922 -0.234913 3 6 0 -2.296670 0.020537 -0.641836 4 1 0 -2.539981 0.512445 -1.596881 5 6 0 -0.060810 -0.633977 0.301387 6 6 0 -3.212950 -0.704736 0.009369 7 1 0 0.958674 -0.350220 0.589131 8 1 0 -3.015047 -1.232739 0.954902 9 6 0 -4.578478 -0.856951 -0.539637 10 8 0 -5.035038 -0.456870 -1.587720 11 8 0 -5.342184 -1.562556 0.363001 12 6 0 -6.721451 -1.818454 -0.014827 13 1 0 -7.113865 -2.342425 0.863190 14 1 0 -7.238352 -0.870411 -0.193634 15 1 0 -6.743056 -2.446681 -0.910803 16 6 0 -0.339460 -2.077363 0.463722 17 8 0 -1.285697 -2.634879 0.969714 18 8 0 0.733039 -2.782111 -0.040706 19 6 0 0.651767 -4.231139 0.035683 20 1 0 1.640574 -4.542858 -0.317000 21 1 0 0.466379 -4.541252 1.069208 22 1 0 -0.147994 -4.582397 -0.623651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101129 0.000000 3 C 1.466909 2.155040 0.000000 4 H 2.168348 2.482697 1.101492 0.000000 5 C 1.337279 2.108145 2.513390 3.326258 0.000000 6 C 2.484997 3.293915 1.337781 2.124725 3.166429 7 H 2.126870 2.450259 3.500001 4.214668 1.096659 8 H 2.799307 3.693711 2.153216 3.127771 3.084334 9 C 3.834036 4.521537 2.446850 2.673664 4.600691 10 O 4.403077 4.940746 2.936200 2.676745 5.323818 11 O 4.803161 5.558742 3.576456 3.999889 5.362739 12 C 6.155063 6.858286 4.832568 5.041892 6.772527 13 H 6.787678 7.529691 5.572617 5.926436 7.278736 14 H 6.407704 6.963841 5.041319 5.094711 7.198476 15 H 6.456792 7.214644 5.092137 5.185843 7.029062 16 C 2.498750 3.484379 3.074755 3.974354 1.478974 17 O 3.135570 4.189744 3.266557 4.250445 2.439389 18 O 3.477305 4.330526 4.170771 4.897799 2.315535 19 C 4.773951 5.707302 5.218147 5.945932 3.676675 20 H 5.457888 6.291154 6.035892 6.683653 4.307721 21 H 5.157640 6.107513 5.601074 6.456476 4.016749 22 H 4.934952 5.938642 5.079778 5.711934 4.056269 6 7 8 9 10 6 C 0.000000 7 H 4.226613 0.000000 8 H 1.100902 4.086941 0.000000 9 C 1.479609 5.673706 2.195263 0.000000 10 O 2.435597 6.377667 3.338752 1.211193 0.000000 11 O 2.322617 6.420413 2.423777 1.376911 2.263226 12 C 3.681104 7.842499 3.875676 2.406709 2.678039 13 H 4.316036 8.319247 4.247366 3.256186 3.726097 14 H 4.033921 8.250731 4.391665 2.682318 2.639902 15 H 4.042615 8.121674 4.341953 2.711163 2.708300 16 C 3.216751 2.164233 2.848406 4.523871 5.374278 17 O 2.891715 3.225168 2.226402 4.035043 5.034059 18 O 4.459688 2.522241 4.176115 5.671629 6.408643 19 C 5.231849 3.932178 4.825028 6.250728 7.015718 20 H 6.196321 4.343302 5.852301 7.232709 7.929302 21 H 5.420293 4.247066 4.804129 6.450817 7.348948 22 H 4.983064 4.539479 4.683165 5.789231 6.467813 11 12 13 14 15 11 O 0.000000 12 C 1.452796 0.000000 13 H 1.999309 1.095193 0.000000 14 H 2.093887 1.094507 1.816370 0.000000 15 H 2.089664 1.094490 1.815329 1.801188 0.000000 16 C 5.030151 6.405143 6.791347 7.034456 6.559859 17 O 4.239465 5.584200 5.836473 6.316711 5.775338 18 O 6.209559 7.516563 7.911021 8.198845 7.534028 19 C 6.569317 7.758089 8.034740 8.579106 7.665738 20 H 7.622566 8.799838 9.103568 9.609236 8.662090 21 H 6.565879 7.762324 7.895403 8.627441 7.764253 22 H 6.088722 7.156842 7.466695 8.014795 6.938197 16 17 18 19 20 16 C 0.000000 17 O 1.209221 0.000000 18 O 1.378902 2.262282 0.000000 19 C 2.409252 2.678475 1.453314 0.000000 20 H 3.257104 3.722778 2.000047 1.095122 0.000000 21 H 2.662092 2.591125 2.097043 1.094857 1.816675 22 H 2.737560 2.761523 2.087360 1.094405 1.815096 21 22 21 H 0.000000 22 H 1.801366 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 -0.984950 2.105927 -0.238047 2 1 0 -1.019037 3.196612 -0.385461 3 6 0 0.321393 1.622137 0.221556 4 1 0 0.768202 2.218104 1.033018 5 6 0 -2.088061 1.380831 -0.451815 6 6 0 0.969347 0.572095 -0.295384 7 1 0 -3.033859 1.850230 -0.748112 8 1 0 0.558748 -0.067635 -1.091712 9 6 0 2.306671 0.191880 0.210822 10 8 0 2.946827 0.665563 1.123408 11 8 0 2.787027 -0.851463 -0.548504 12 6 0 4.095976 -1.367741 -0.186944 13 1 0 4.263341 -2.139992 -0.945275 14 1 0 4.839011 -0.566170 -0.244641 15 1 0 4.055780 -1.786993 0.823264 16 6 0 -2.178916 -0.088076 -0.305457 17 8 0 -1.447669 -0.957771 -0.719129 18 8 0 -3.333139 -0.380708 0.389889 19 6 0 -3.607527 -1.787501 0.630237 20 1 0 -4.602238 -1.760166 1.087508 21 1 0 -3.604595 -2.336194 -0.317201 22 1 0 -2.853329 -2.190074 1.313495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6636980 0.4224012 0.3634564 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 403.0365630175 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Product Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000632 0.000253 0.000531 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224985343627 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9943 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 -0.000024003 0.000001048 0.000023039 2 1 -0.000000342 -0.000002192 -0.000005643 3 6 0.000013854 -0.000014373 -0.000019611 4 1 -0.000000467 0.000003802 0.000005344 5 6 0.000006182 -0.000005547 0.000048052 6 6 -0.000007586 0.000033526 -0.000026702 7 1 -0.000000790 -0.000005389 -0.000024771 8 1 0.000017662 -0.000025877 0.000035422 9 6 -0.000018064 -0.000018326 -0.000014672 10 8 -0.000008499 0.000002289 0.000004985 11 8 -0.000008578 -0.000008179 0.000040858 12 6 0.000011559 0.000022958 -0.000044883 13 1 0.000031398 0.000003129 0.000003938 14 1 -0.000005365 -0.000008290 -0.000006575 15 1 -0.000009802 0.000006221 0.000007279 16 6 0.000030343 0.000016530 -0.000071637 17 8 -0.000025836 -0.000002765 0.000030367 18 8 -0.000014869 0.000003415 0.000016156 19 6 0.000015333 -0.000000915 -0.000000593 20 1 0.000001391 -0.000010955 0.000002722 21 1 0.000000066 0.000006649 -0.000000634 22 1 -0.000003584 0.000003241 -0.000002442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071637 RMS 0.000019378 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 0.000059647 RMS 0.000014337 Search for a local minimum. Step number 12 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -2.34D-06 DEPred=-2.27D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.34D-02 DXNew= 5.0454D-01 1.6023D-01 Trust test= 1.03D+00 RLast= 5.34D-02 DXMaxT set to 3.00D-01 ITU= 1 1 -1 1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00023 0.00025 0.00088 0.00134 0.00291 Eigenvalues --- 0.01584 0.01608 0.01862 0.02162 0.02308 Eigenvalues --- 0.02389 0.03150 0.03493 0.05070 0.05182 Eigenvalues --- 0.06019 0.06031 0.06054 0.06066 0.10292 Eigenvalues --- 0.10397 0.10738 0.10920 0.11321 0.11393 Eigenvalues --- 0.12086 0.12498 0.12964 0.13383 0.14318 Eigenvalues --- 0.14583 0.14719 0.15028 0.15287 0.17523 Eigenvalues --- 0.18391 0.21693 0.22286 0.23633 0.25891 Eigenvalues --- 0.25901 0.26219 0.26345 0.27014 0.27266 Eigenvalues --- 0.27701 0.27737 0.28076 0.32101 0.36648 Eigenvalues --- 0.36796 0.41349 0.42070 0.43509 0.51039 Eigenvalues --- 0.51454 0.77180 0.80291 0.91014 0.91955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.91686866D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.77826 0.17941 0.03707 0.00238 0.00287 Iteration 1 RMS(Cart)= 0.00449335 RMS(Int)= 0.00001533 Iteration 2 RMS(Cart)= 0.00001601 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08083 0.00000 0.00005 -0.00003 0.00002 2.08085 R2 2.77206 -0.00001 0.00000 -0.00005 -0.00004 2.77201 R3 2.52709 0.00000 -0.00002 0.00005 0.00003 2.52712 R4 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 R5 2.52804 -0.00001 -0.00003 0.00002 -0.00001 2.52803 R6 2.07239 -0.00001 0.00002 -0.00002 0.00000 2.07239 R7 2.79486 -0.00002 -0.00001 -0.00007 -0.00008 2.79477 R8 2.08040 0.00005 0.00003 0.00011 0.00014 2.08054 R9 2.79606 0.00001 0.00002 -0.00001 0.00001 2.79607 R10 2.28882 0.00000 0.00000 0.00000 0.00000 2.28883 R11 2.60198 -0.00002 -0.00001 0.00003 0.00002 2.60200 R12 2.74539 -0.00002 0.00000 0.00000 -0.00001 2.74538 R13 2.06962 -0.00001 0.00001 0.00000 0.00001 2.06963 R14 2.06832 0.00000 -0.00003 -0.00004 -0.00007 2.06825 R15 2.06829 -0.00001 0.00000 -0.00003 -0.00003 2.06826 R16 2.28510 0.00003 0.00000 0.00007 0.00007 2.28517 R17 2.60575 -0.00001 -0.00002 -0.00001 -0.00003 2.60572 R18 2.74637 0.00000 -0.00002 0.00003 0.00001 2.74638 R19 2.06948 0.00000 0.00000 -0.00002 -0.00002 2.06946 R20 2.06898 0.00000 0.00000 0.00005 0.00005 2.06903 R21 2.06813 0.00000 0.00001 0.00001 0.00002 2.06815 A1 1.97816 0.00000 -0.00021 0.00013 -0.00008 1.97808 A2 2.08305 0.00000 -0.00018 0.00008 -0.00011 2.08294 A3 2.22164 0.00000 0.00039 -0.00022 0.00018 2.22182 A4 1.99722 0.00000 -0.00010 0.00002 -0.00008 1.99713 A5 2.17624 0.00000 0.00014 -0.00001 0.00013 2.17637 A6 2.10933 0.00000 -0.00004 0.00000 -0.00005 2.10929 A7 2.12060 0.00000 -0.00018 0.00009 -0.00009 2.12052 A8 2.18142 -0.00001 0.00018 -0.00010 0.00009 2.18151 A9 1.98108 0.00001 -0.00001 0.00001 -0.00001 1.98107 A10 2.15913 0.00000 -0.00007 0.00004 -0.00003 2.15910 A11 2.10281 -0.00001 0.00005 -0.00006 -0.00002 2.10279 A12 2.02111 0.00001 0.00002 0.00002 0.00004 2.02115 A13 2.25879 0.00000 -0.00002 0.00004 0.00001 2.25880 A14 1.89797 0.00001 0.00006 0.00002 0.00008 1.89805 A15 2.12641 -0.00001 -0.00004 -0.00006 -0.00009 2.12632 A16 2.03348 -0.00006 -0.00011 -0.00019 -0.00030 2.03319 A17 1.78845 -0.00005 -0.00015 -0.00031 -0.00046 1.78799 A18 1.91589 0.00002 -0.00012 -0.00004 -0.00016 1.91573 A19 1.91001 0.00002 0.00024 0.00030 0.00055 1.91056 A20 1.95645 0.00001 0.00005 0.00010 0.00015 1.95660 A21 1.95477 0.00001 0.00001 0.00002 0.00003 1.95480 A22 1.93277 -0.00001 -0.00003 -0.00008 -0.00012 1.93265 A23 2.26962 -0.00002 0.00009 -0.00010 -0.00002 2.26961 A24 1.88820 0.00002 -0.00008 0.00009 0.00000 1.88820 A25 2.12477 0.00001 0.00000 0.00000 0.00000 2.12477 A26 2.03405 0.00000 0.00013 0.00003 0.00015 2.03420 A27 1.78891 0.00002 0.00012 0.00027 0.00039 1.78929 A28 1.91930 -0.00001 -0.00005 0.00023 0.00018 1.91949 A29 1.90626 -0.00001 -0.00005 -0.00049 -0.00054 1.90573 A30 1.95657 0.00000 -0.00005 -0.00005 -0.00011 1.95646 A31 1.95460 0.00000 -0.00002 0.00002 0.00000 1.95460 A32 1.93271 0.00000 0.00005 0.00003 0.00007 1.93278 D1 0.78961 -0.00001 -0.00089 0.00021 -0.00068 0.78893 D2 -2.32195 -0.00001 -0.00067 0.00014 -0.00053 -2.32248 D3 -2.32347 0.00000 -0.00099 0.00069 -0.00030 -2.32377 D4 0.84815 0.00001 -0.00077 0.00062 -0.00015 0.84800 D5 -0.02559 -0.00001 -0.00004 -0.00034 -0.00038 -0.02597 D6 3.13030 0.00000 0.00016 -0.00013 0.00002 3.13033 D7 3.08597 -0.00002 0.00006 -0.00085 -0.00078 3.08519 D8 -0.04132 -0.00001 0.00026 -0.00064 -0.00038 -0.04170 D9 -0.05461 -0.00001 -0.00038 0.00015 -0.00022 -0.05483 D10 3.10553 0.00000 -0.00022 0.00019 -0.00002 3.10551 D11 3.11883 0.00000 -0.00014 0.00008 -0.00006 3.11877 D12 -0.00421 0.00000 0.00002 0.00012 0.00014 -0.00407 D13 -0.83058 -0.00001 0.00400 -0.00086 0.00314 -0.82744 D14 2.34824 0.00001 0.00396 -0.00038 0.00358 2.35182 D15 2.32431 -0.00001 0.00419 -0.00067 0.00352 2.32783 D16 -0.78005 0.00002 0.00415 -0.00019 0.00396 -0.77609 D17 0.06756 0.00000 -0.00007 0.00135 0.00127 0.06883 D18 -3.06713 0.00000 -0.00010 0.00148 0.00137 -3.06576 D19 -3.05689 0.00000 0.00008 0.00138 0.00146 -3.05543 D20 0.09160 0.00001 0.00005 0.00151 0.00156 0.09316 D21 -3.13401 0.00000 0.00008 0.00008 0.00016 -3.13385 D22 0.01386 0.00001 0.00005 0.00020 0.00025 0.01411 D23 -3.10259 0.00000 -0.00291 -0.00312 -0.00603 -3.10862 D24 -1.02098 -0.00001 -0.00299 -0.00318 -0.00618 -1.02715 D25 1.10358 0.00001 -0.00296 -0.00312 -0.00607 1.09750 D26 3.13517 -0.00002 -0.00007 -0.00029 -0.00036 3.13481 D27 0.02709 0.00001 -0.00011 0.00014 0.00004 0.02713 D28 -3.03972 0.00000 -0.00004 0.00627 0.00623 -3.03350 D29 -0.95617 0.00001 -0.00006 0.00646 0.00640 -0.94977 D30 1.16808 0.00000 -0.00006 0.00632 0.00626 1.17434 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.019585 0.001800 NO RMS Displacement 0.004493 0.001200 NO Predicted change in Energy=-1.441802D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933234 0.267417 -0.162809 2 1 0 -0.629928 1.323473 -0.235343 3 6 0 -2.297529 0.020490 -0.641854 4 1 0 -2.541380 0.513382 -1.596257 5 6 0 -0.061003 -0.634647 0.299637 6 6 0 -3.213519 -0.705324 0.009143 7 1 0 0.958829 -0.350995 0.586249 8 1 0 -3.015073 -1.234387 0.954057 9 6 0 -4.579336 -0.856934 -0.539332 10 8 0 -5.036071 -0.456870 -1.587346 11 8 0 -5.343224 -1.561787 0.363753 12 6 0 -6.722632 -1.816919 -0.014065 13 1 0 -7.113226 -2.345959 0.861729 14 1 0 -7.240464 -0.868342 -0.187036 15 1 0 -6.745161 -2.440261 -0.913405 16 6 0 -0.339395 -2.078074 0.461647 17 8 0 -1.286543 -2.635886 0.965691 18 8 0 0.734741 -2.782457 -0.039755 19 6 0 0.654349 -4.231511 0.037162 20 1 0 1.646380 -4.542875 -0.306636 21 1 0 0.460182 -4.541143 1.069247 22 1 0 -0.139405 -4.583631 -0.628956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101141 0.000000 3 C 1.466887 2.154974 0.000000 4 H 2.168272 2.482335 1.101495 0.000000 5 C 1.337297 2.108106 2.513495 3.326358 0.000000 6 C 2.485053 3.294045 1.337775 2.124694 3.166660 7 H 2.126835 2.450103 3.500015 4.214492 1.096659 8 H 2.799439 3.694081 2.153257 3.127807 3.084555 9 C 3.834056 4.521549 2.446840 2.673596 4.600936 10 O 4.403086 4.940813 2.936229 2.676742 5.323871 11 O 4.803256 5.558670 3.576466 3.999787 5.363353 12 C 6.154974 6.857994 4.832363 5.041478 6.772996 13 H 6.787614 7.530036 5.572412 5.926153 7.278624 14 H 6.408719 6.964595 5.042767 5.096710 7.199731 15 H 6.455494 7.212596 5.090232 5.182863 7.029202 16 C 2.498783 3.484355 3.075057 3.974840 1.478929 17 O 3.134886 4.189290 3.265367 4.249245 2.439372 18 O 3.478364 4.331194 4.172972 4.900839 2.315488 19 C 4.775014 5.708019 5.220551 5.949349 3.676691 20 H 5.460220 6.292908 6.040785 6.690754 4.307780 21 H 5.155756 6.106064 5.598333 6.454651 4.015551 22 H 4.937624 5.940491 5.084840 5.717054 4.057452 6 7 8 9 10 6 C 0.000000 7 H 4.226947 0.000000 8 H 1.100977 4.087488 0.000000 9 C 1.479617 5.673991 2.195358 0.000000 10 O 2.435611 6.377660 3.338816 1.211194 0.000000 11 O 2.322697 6.421168 2.424033 1.376919 2.263177 12 C 3.681040 7.843095 3.875899 2.406491 2.677580 13 H 4.315819 8.319485 4.247231 3.255882 3.725748 14 H 4.035016 8.251910 4.392040 2.684371 2.643772 15 H 4.041484 8.121912 4.342246 2.708810 2.703521 16 C 3.217109 2.164188 2.848426 4.524405 5.374518 17 O 2.890551 3.225895 2.225343 4.033887 5.032401 18 O 4.461573 2.520734 4.176756 5.674207 6.411370 19 C 5.234041 3.930980 4.825775 6.253924 7.019104 20 H 6.200414 4.340717 5.853596 7.238774 7.936675 21 H 5.416033 4.247267 4.798469 6.446523 7.344901 22 H 4.989851 4.538507 4.689652 5.797352 6.475030 11 12 13 14 15 11 O 0.000000 12 C 1.452792 0.000000 13 H 1.998952 1.095199 0.000000 14 H 2.093742 1.094472 1.816439 0.000000 15 H 2.090042 1.094474 1.815342 1.801074 0.000000 16 C 5.031347 6.406264 6.790921 7.036264 6.561691 17 O 4.239420 5.584056 5.834817 6.316816 5.776312 18 O 6.212449 7.519663 7.911624 8.203014 7.538521 19 C 6.573049 7.762263 8.035573 8.584244 7.672347 20 H 7.628295 8.806634 9.106163 9.617302 8.672204 21 H 6.561541 7.758078 7.887864 8.623669 7.762833 22 H 6.098914 7.167403 7.474189 8.026439 6.950609 16 17 18 19 20 16 C 0.000000 17 O 1.209258 0.000000 18 O 1.378886 2.262299 0.000000 19 C 2.409358 2.678665 1.453319 0.000000 20 H 3.257116 3.722561 2.000345 1.095112 0.000000 21 H 2.659927 2.586848 2.097200 1.094884 1.816624 22 H 2.739932 2.766322 2.086988 1.094416 1.815098 21 22 21 H 0.000000 22 H 1.801445 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 -0.984129 2.105682 -0.238637 2 1 0 -1.018045 3.196304 -0.386643 3 6 0 0.322297 1.621996 0.220769 4 1 0 0.769710 2.218829 1.031264 5 6 0 -2.087654 1.380850 -0.451272 6 6 0 0.969788 0.571250 -0.295300 7 1 0 -3.033536 1.850545 -0.746833 8 1 0 0.558549 -0.069423 -1.090643 9 6 0 2.307281 0.191345 0.210715 10 8 0 2.947457 0.665152 1.123224 11 8 0 2.787938 -0.851786 -0.548727 12 6 0 4.097012 -1.367504 -0.186839 13 1 0 4.261670 -2.143941 -0.941488 14 1 0 4.840668 -0.567008 -0.250478 15 1 0 4.058869 -1.781324 0.825669 16 6 0 -2.179060 -0.087894 -0.304077 17 8 0 -1.446875 -0.957998 -0.715332 18 8 0 -3.335309 -0.379904 0.388126 19 6 0 -3.610940 -1.786465 0.628436 20 1 0 -4.609668 -1.759411 1.076856 21 1 0 -3.599137 -2.336983 -0.317906 22 1 0 -2.862332 -2.186863 1.319099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651861 0.4221592 0.3632584 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 403.0230639561 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Product Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000127 0.000063 0.000097 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) = -0.224985449205 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9943 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 -0.000004554 -0.000000760 0.000005739 2 1 -0.000000231 -0.000000037 0.000000318 3 6 0.000001440 -0.000002309 -0.000004998 4 1 -0.000000499 0.000000506 0.000000503 5 6 0.000004821 -0.000004239 0.000007441 6 6 -0.000002405 0.000006833 -0.000008077 7 1 -0.000000061 0.000002119 -0.000004315 8 1 0.000004266 -0.000004925 0.000008596 9 6 0.000003926 0.000003698 0.000008410 10 8 -0.000000699 0.000000045 -0.000006613 11 8 0.000001554 0.000002949 -0.000014461 12 6 -0.000002451 -0.000005754 0.000012508 13 1 -0.000009029 -0.000000475 -0.000000950 14 1 0.000002005 0.000001768 0.000001733 15 1 0.000002965 -0.000001502 -0.000001805 16 6 -0.000007081 -0.000004053 -0.000017604 17 8 0.000004706 -0.000001985 0.000008216 18 8 0.000026013 -0.000002641 -0.000001545 19 6 -0.000026665 0.000003046 0.000007421 20 1 -0.000000365 0.000016744 -0.000002678 21 1 -0.000003043 -0.000004736 -0.000002146 22 1 0.000005387 -0.000004293 0.000004307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026665 RMS 0.000007209 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 0.000029327 RMS 0.000006296 Search for a local minimum. Step number 13 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.06D-07 DEPred=-1.44D-07 R= 7.32D-01 Trust test= 7.32D-01 RLast= 1.71D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 -1 1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00024 0.00027 0.00088 0.00133 0.00286 Eigenvalues --- 0.01602 0.01616 0.01842 0.02154 0.02292 Eigenvalues --- 0.02376 0.03145 0.03480 0.05025 0.05139 Eigenvalues --- 0.06015 0.06036 0.06054 0.06079 0.10299 Eigenvalues --- 0.10388 0.10719 0.10914 0.11308 0.11396 Eigenvalues --- 0.12052 0.12493 0.12888 0.13342 0.14264 Eigenvalues --- 0.14610 0.14866 0.15022 0.16594 0.17416 Eigenvalues --- 0.18459 0.21630 0.23372 0.23654 0.25899 Eigenvalues --- 0.25901 0.26221 0.26832 0.27067 0.27269 Eigenvalues --- 0.27711 0.27741 0.27946 0.32048 0.36615 Eigenvalues --- 0.36790 0.41549 0.42117 0.43502 0.50821 Eigenvalues --- 0.52412 0.77150 0.80342 0.91054 0.92140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.79640197D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97395 0.12162 -0.09202 -0.00518 0.00163 Iteration 1 RMS(Cart)= 0.00127912 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08085 0.00000 0.00000 0.00001 0.00000 2.08086 R2 2.77201 0.00000 -0.00001 0.00001 0.00000 2.77201 R3 2.52712 0.00000 0.00001 0.00000 0.00001 2.52713 R4 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 R5 2.52803 0.00000 0.00000 -0.00001 0.00000 2.52802 R6 2.07239 0.00000 -0.00001 0.00000 -0.00001 2.07238 R7 2.79477 0.00000 0.00000 -0.00002 -0.00002 2.79475 R8 2.08054 0.00001 0.00003 0.00003 0.00006 2.08060 R9 2.79607 0.00000 0.00000 0.00000 0.00000 2.79607 R10 2.28883 0.00001 0.00001 0.00000 0.00001 2.28883 R11 2.60200 0.00000 -0.00001 -0.00001 -0.00002 2.60198 R12 2.74538 0.00000 0.00000 0.00000 0.00000 2.74538 R13 2.06963 0.00000 0.00000 0.00000 0.00000 2.06962 R14 2.06825 0.00000 0.00001 0.00001 0.00002 2.06827 R15 2.06826 0.00000 0.00000 0.00000 0.00001 2.06826 R16 2.28517 0.00000 0.00001 0.00001 0.00002 2.28518 R17 2.60572 -0.00001 0.00000 0.00000 0.00000 2.60571 R18 2.74638 -0.00001 0.00001 0.00000 0.00000 2.74638 R19 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R20 2.06903 0.00000 -0.00001 0.00002 0.00001 2.06904 R21 2.06815 -0.00001 -0.00001 -0.00001 -0.00002 2.06813 A1 1.97808 0.00000 0.00002 -0.00003 -0.00001 1.97807 A2 2.08294 0.00000 0.00001 -0.00002 -0.00001 2.08293 A3 2.22182 0.00001 -0.00003 0.00005 0.00002 2.22184 A4 1.99713 0.00000 -0.00001 0.00000 -0.00001 1.99712 A5 2.17637 0.00000 0.00003 -0.00002 0.00001 2.17638 A6 2.10929 0.00000 -0.00002 0.00002 0.00000 2.10929 A7 2.12052 0.00000 0.00004 -0.00005 -0.00002 2.12050 A8 2.18151 0.00000 -0.00003 0.00000 -0.00003 2.18148 A9 1.98107 0.00000 -0.00001 0.00006 0.00005 1.98112 A10 2.15910 0.00000 0.00003 -0.00005 -0.00002 2.15908 A11 2.10279 0.00000 -0.00002 0.00002 0.00000 2.10279 A12 2.02115 0.00000 0.00000 0.00003 0.00002 2.02118 A13 2.25880 0.00000 -0.00001 -0.00001 -0.00001 2.25878 A14 1.89805 0.00000 -0.00001 0.00000 -0.00001 1.89804 A15 2.12632 0.00000 0.00002 0.00000 0.00002 2.12634 A16 2.03319 0.00001 0.00006 0.00003 0.00008 2.03327 A17 1.78799 0.00002 0.00009 0.00005 0.00014 1.78813 A18 1.91573 -0.00001 0.00003 0.00006 0.00009 1.91582 A19 1.91056 -0.00001 -0.00011 -0.00010 -0.00021 1.91035 A20 1.95660 0.00000 -0.00003 -0.00002 -0.00005 1.95655 A21 1.95480 0.00000 0.00000 -0.00001 -0.00001 1.95479 A22 1.93265 0.00000 0.00002 0.00002 0.00003 1.93269 A23 2.26961 0.00000 -0.00001 -0.00003 -0.00005 2.26956 A24 1.88820 0.00001 0.00001 0.00005 0.00005 1.88826 A25 2.12477 -0.00001 0.00000 -0.00001 -0.00002 2.12475 A26 2.03420 -0.00003 -0.00007 0.00003 -0.00005 2.03416 A27 1.78929 -0.00003 -0.00010 0.00002 -0.00007 1.78922 A28 1.91949 0.00001 -0.00002 0.00017 0.00014 1.91963 A29 1.90573 0.00001 0.00010 -0.00019 -0.00009 1.90564 A30 1.95646 0.00001 0.00003 -0.00001 0.00003 1.95649 A31 1.95460 0.00000 0.00001 -0.00001 0.00000 1.95459 A32 1.93278 0.00000 -0.00002 0.00001 -0.00001 1.93277 D1 0.78893 0.00000 -0.00005 0.00006 0.00001 0.78894 D2 -2.32248 0.00000 -0.00004 0.00009 0.00005 -2.32243 D3 -2.32377 0.00000 0.00006 0.00005 0.00011 -2.32366 D4 0.84800 0.00000 0.00007 0.00008 0.00015 0.84815 D5 -0.02597 0.00000 -0.00004 -0.00010 -0.00014 -0.02612 D6 3.13033 0.00000 0.00005 -0.00015 -0.00010 3.13023 D7 3.08519 0.00000 -0.00016 -0.00009 -0.00026 3.08493 D8 -0.04170 0.00000 -0.00007 -0.00014 -0.00021 -0.04191 D9 -0.05483 0.00000 0.00005 -0.00009 -0.00004 -0.05487 D10 3.10551 0.00000 0.00003 -0.00004 0.00000 3.10551 D11 3.11877 0.00000 0.00006 -0.00005 0.00001 3.11877 D12 -0.00407 0.00000 0.00004 0.00000 0.00004 -0.00403 D13 -0.82744 -0.00001 0.00017 -0.00005 0.00013 -0.82731 D14 2.35182 0.00000 0.00031 0.00002 0.00033 2.35216 D15 2.32783 0.00000 0.00026 -0.00010 0.00017 2.32800 D16 -0.77609 0.00000 0.00040 -0.00003 0.00038 -0.77572 D17 0.06883 0.00000 0.00009 0.00013 0.00021 0.06905 D18 -3.06576 0.00000 0.00008 0.00012 0.00019 -3.06557 D19 -3.05543 0.00000 0.00007 0.00017 0.00024 -3.05519 D20 0.09316 0.00000 0.00006 0.00016 0.00023 0.09339 D21 -3.13385 0.00000 -0.00006 0.00003 -0.00003 -3.13388 D22 0.01411 0.00000 -0.00006 0.00002 -0.00004 0.01406 D23 -3.10862 0.00000 0.00114 0.00131 0.00245 -3.10617 D24 -1.02715 0.00000 0.00117 0.00134 0.00251 -1.02464 D25 1.09750 0.00000 0.00115 0.00133 0.00248 1.09998 D26 3.13481 0.00000 -0.00004 0.00016 0.00012 3.13493 D27 0.02713 0.00001 0.00009 0.00022 0.00031 0.02743 D28 -3.03350 0.00000 -0.00095 0.00289 0.00194 -3.03156 D29 -0.94977 0.00000 -0.00097 0.00297 0.00200 -0.94777 D30 1.17434 0.00001 -0.00095 0.00297 0.00202 1.17636 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004431 0.001800 NO RMS Displacement 0.001279 0.001200 NO Predicted change in Energy=-1.387565D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933292 0.267455 -0.162565 2 1 0 -0.630059 1.323547 -0.234905 3 6 0 -2.297574 0.020538 -0.641641 4 1 0 -2.541453 0.513595 -1.595952 5 6 0 -0.060944 -0.634645 0.299601 6 6 0 -3.213537 -0.705408 0.009242 7 1 0 0.958933 -0.350987 0.586032 8 1 0 -3.015037 -1.234636 0.954086 9 6 0 -4.579347 -0.856987 -0.539262 10 8 0 -5.036026 -0.456943 -1.587314 11 8 0 -5.343271 -1.561785 0.363823 12 6 0 -6.722708 -1.816916 -0.013893 13 1 0 -7.114097 -2.343640 0.862938 14 1 0 -7.239932 -0.868456 -0.189381 15 1 0 -6.745088 -2.442397 -0.911753 16 6 0 -0.339293 -2.078090 0.461434 17 8 0 -1.286435 -2.635944 0.965466 18 8 0 0.734919 -2.782441 -0.039845 19 6 0 0.654379 -4.231499 0.036853 20 1 0 1.647175 -4.542763 -0.304828 21 1 0 0.457933 -4.541317 1.068456 22 1 0 -0.137888 -4.583519 -0.631069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101142 0.000000 3 C 1.466884 2.154965 0.000000 4 H 2.168263 2.482317 1.101495 0.000000 5 C 1.337301 2.108104 2.513507 3.326334 0.000000 6 C 2.485056 3.294029 1.337773 2.124692 3.166727 7 H 2.126825 2.450081 3.500007 4.214411 1.096656 8 H 2.799438 3.694066 2.153268 3.127825 3.084641 9 C 3.834057 4.521531 2.446839 2.673593 4.600988 10 O 4.403078 4.940820 2.936223 2.676736 5.323858 11 O 4.803241 5.558596 3.576447 3.999763 5.363459 12 C 6.155002 6.857968 4.832402 5.041536 6.773119 13 H 6.787623 7.529693 5.572431 5.926129 7.279078 14 H 6.408177 6.964006 5.041999 5.095509 7.199420 15 H 6.456126 7.213463 5.091109 5.184262 7.029447 16 C 2.498758 3.484331 3.075041 3.974818 1.478919 17 O 3.134787 4.189187 3.265286 4.249180 2.439345 18 O 3.478484 4.331321 4.173112 4.901013 2.315523 19 C 4.775045 5.708080 5.220556 5.949396 3.676695 20 H 5.460517 6.293192 6.041374 6.691663 4.307713 21 H 5.155115 6.105662 5.597122 6.453489 4.015278 22 H 4.938028 5.940758 5.085440 5.717403 4.057792 6 7 8 9 10 6 C 0.000000 7 H 4.227033 0.000000 8 H 1.101006 4.087633 0.000000 9 C 1.479618 5.674052 2.195398 0.000000 10 O 2.435609 6.377632 3.338849 1.211199 0.000000 11 O 2.322687 6.421308 2.424069 1.376911 2.263186 12 C 3.681068 7.843243 3.875933 2.406547 2.677699 13 H 4.315897 8.319925 4.247409 3.255957 3.725820 14 H 4.034587 8.251693 4.392191 2.683517 2.642113 15 H 4.041932 8.122149 4.342041 2.709743 2.705421 16 C 3.217144 2.164209 2.848460 4.524438 5.374457 17 O 2.890511 3.225938 2.225277 4.033877 5.032312 18 O 4.461701 2.520689 4.176813 5.674346 6.411427 19 C 5.234010 3.930996 4.825673 6.253889 7.018967 20 H 6.200843 4.340310 5.853613 7.239439 7.937497 21 H 5.414409 4.247658 4.796742 6.444628 7.342942 22 H 4.990928 4.538577 4.691026 5.798451 6.475708 11 12 13 14 15 11 O 0.000000 12 C 1.452793 0.000000 13 H 1.999059 1.095197 0.000000 14 H 2.093815 1.094483 1.816419 0.000000 15 H 2.089896 1.094477 1.815337 1.801106 0.000000 16 C 5.031491 6.406413 6.791884 7.036021 6.561446 17 O 4.239542 5.584175 5.835889 6.316788 5.775665 18 O 6.212676 7.519913 7.912939 8.202679 7.538325 19 C 6.573135 7.762358 8.037142 8.583787 7.671561 20 H 7.628870 8.807373 9.108221 9.617407 8.672368 21 H 6.559580 7.755993 7.887183 8.621437 7.759523 22 H 6.100550 7.169020 7.477741 8.027192 6.951135 16 17 18 19 20 16 C 0.000000 17 O 1.209267 0.000000 18 O 1.378884 2.262295 0.000000 19 C 2.409321 2.678596 1.453320 0.000000 20 H 3.256966 3.722321 2.000290 1.095114 0.000000 21 H 2.659235 2.585318 2.097307 1.094889 1.816647 22 H 2.740676 2.767875 2.086917 1.094406 1.815087 21 22 21 H 0.000000 22 H 1.801435 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 -0.984104 2.105661 -0.238725 2 1 0 -1.017977 3.196272 -0.386821 3 6 0 0.322306 1.621977 0.220722 4 1 0 0.769724 2.218869 1.031173 5 6 0 -2.087696 1.380877 -0.451199 6 6 0 0.969800 0.571203 -0.295282 7 1 0 -3.033598 1.850634 -0.746580 8 1 0 0.558528 -0.069527 -1.090602 9 6 0 2.307281 0.191315 0.210781 10 8 0 2.947347 0.665047 1.123412 11 8 0 2.788045 -0.851685 -0.548760 12 6 0 4.097132 -1.367437 -0.186962 13 1 0 4.263062 -2.142013 -0.943238 14 1 0 4.840406 -0.566366 -0.247979 15 1 0 4.058151 -1.783645 0.824538 16 6 0 -2.179101 -0.087855 -0.303980 17 8 0 -1.446893 -0.957936 -0.715268 18 8 0 -3.335455 -0.379937 0.388014 19 6 0 -3.610902 -1.786527 0.628377 20 1 0 -4.610575 -1.759680 1.074702 21 1 0 -3.596835 -2.337605 -0.317613 22 1 0 -2.863552 -2.186140 1.320837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652141 0.4221476 0.3632524 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 403.0221156242 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Product Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000010 -0.000006 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) = -0.224985466693 A.U. after 9 cycles NFock= 8 Conv=0.34D-08 -V/T= 0.9943 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 0.000002237 -0.000000062 -0.000000650 2 1 -0.000000080 0.000000307 0.000000228 3 6 -0.000002412 0.000000916 0.000001281 4 1 0.000000075 -0.000000391 -0.000000488 5 6 -0.000000606 -0.000000034 -0.000003703 6 6 0.000000213 -0.000001474 0.000002387 7 1 -0.000000028 0.000000572 0.000001873 8 1 -0.000000563 0.000001689 -0.000002828 9 6 -0.000000493 0.000000232 -0.000004060 10 8 -0.000000308 -0.000000236 0.000002785 11 8 -0.000001045 -0.000001621 0.000004938 12 6 0.000000935 0.000001981 -0.000003931 13 1 0.000002830 0.000000274 0.000000444 14 1 -0.000000321 -0.000000639 -0.000000849 15 1 -0.000000990 0.000000329 0.000000560 16 6 -0.000006415 -0.000004681 0.000002858 17 8 0.000006397 -0.000000197 -0.000000907 18 8 0.000012064 -0.000001722 -0.000003091 19 6 -0.000012528 0.000001605 0.000003002 20 1 -0.000000095 0.000008277 -0.000001229 21 1 -0.000001783 -0.000003019 -0.000000779 22 1 0.000002919 -0.000002105 0.000002158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012528 RMS 0.000003199 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 0.000014658 RMS 0.000002838 Search for a local minimum. Step number 14 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -1.75D-08 DEPred=-1.39D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 5.59D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 -1 1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00016 0.00028 0.00095 0.00133 0.00285 Eigenvalues --- 0.01511 0.01624 0.01924 0.02169 0.02305 Eigenvalues --- 0.02411 0.03172 0.03565 0.04948 0.05184 Eigenvalues --- 0.05994 0.06040 0.06054 0.06086 0.10257 Eigenvalues --- 0.10376 0.10688 0.10896 0.11259 0.11398 Eigenvalues --- 0.12055 0.12243 0.12539 0.13195 0.14233 Eigenvalues --- 0.14627 0.14882 0.14971 0.16581 0.17525 Eigenvalues --- 0.18503 0.21171 0.23613 0.23975 0.25890 Eigenvalues --- 0.25904 0.26117 0.26992 0.27126 0.27269 Eigenvalues --- 0.27705 0.27741 0.28848 0.32040 0.36646 Eigenvalues --- 0.36918 0.41574 0.42116 0.43533 0.50286 Eigenvalues --- 0.52923 0.77194 0.80342 0.91448 0.92236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.54073790D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.61909 -0.56066 -0.08596 0.02715 0.00037 Iteration 1 RMS(Cart)= 0.00159656 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 R2 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R3 2.52713 0.00000 0.00000 0.00000 0.00000 2.52713 R4 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 R5 2.52802 0.00000 0.00000 0.00000 0.00000 2.52802 R6 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 R7 2.79475 0.00000 -0.00001 0.00001 0.00000 2.79475 R8 2.08060 0.00000 0.00003 -0.00002 0.00001 2.08061 R9 2.79607 0.00000 0.00000 0.00000 0.00000 2.79607 R10 2.28883 0.00000 0.00000 0.00000 0.00000 2.28884 R11 2.60198 0.00000 -0.00001 0.00001 0.00000 2.60198 R12 2.74538 0.00000 0.00000 0.00000 0.00000 2.74538 R13 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 R14 2.06827 0.00000 0.00001 0.00000 0.00001 2.06828 R15 2.06826 0.00000 0.00000 -0.00001 -0.00001 2.06826 R16 2.28518 -0.00001 0.00001 -0.00001 0.00000 2.28519 R17 2.60571 0.00000 -0.00001 0.00000 0.00000 2.60571 R18 2.74638 0.00000 0.00000 0.00000 0.00000 2.74638 R19 2.06946 0.00000 0.00000 0.00000 0.00000 2.06947 R20 2.06904 0.00000 0.00001 0.00001 0.00002 2.06906 R21 2.06813 0.00000 -0.00001 -0.00001 -0.00002 2.06810 A1 1.97807 0.00000 -0.00001 0.00000 0.00000 1.97806 A2 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A3 2.22184 0.00000 0.00001 0.00000 0.00000 2.22184 A4 1.99712 0.00000 0.00000 0.00000 0.00000 1.99712 A5 2.17638 0.00000 -0.00001 0.00000 0.00000 2.17638 A6 2.10929 0.00000 0.00001 0.00000 0.00000 2.10929 A7 2.12050 0.00000 -0.00001 0.00001 0.00000 2.12049 A8 2.18148 0.00000 -0.00002 0.00002 0.00000 2.18148 A9 1.98112 0.00000 0.00003 -0.00003 0.00001 1.98113 A10 2.15908 0.00000 -0.00002 0.00001 -0.00001 2.15907 A11 2.10279 0.00000 0.00001 0.00000 0.00000 2.10279 A12 2.02118 0.00000 0.00001 0.00000 0.00001 2.02118 A13 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A14 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A15 2.12634 0.00000 0.00000 0.00000 0.00000 2.12634 A16 2.03327 -0.00001 0.00002 -0.00002 0.00000 2.03327 A17 1.78813 0.00000 0.00004 -0.00003 0.00000 1.78814 A18 1.91582 0.00000 0.00004 0.00004 0.00009 1.91590 A19 1.91035 0.00000 -0.00008 -0.00002 -0.00009 1.91026 A20 1.95655 0.00000 -0.00001 0.00001 0.00000 1.95656 A21 1.95479 0.00000 0.00000 0.00000 0.00000 1.95479 A22 1.93269 0.00000 0.00001 -0.00001 0.00000 1.93269 A23 2.26956 0.00000 -0.00004 0.00002 -0.00002 2.26954 A24 1.88826 0.00000 0.00004 -0.00002 0.00002 1.88827 A25 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A26 2.03416 -0.00001 0.00000 -0.00001 0.00000 2.03415 A27 1.78922 -0.00001 0.00001 -0.00004 -0.00004 1.78918 A28 1.91963 0.00001 0.00011 0.00014 0.00025 1.91989 A29 1.90564 0.00001 -0.00012 -0.00010 -0.00022 1.90542 A30 1.95649 0.00000 0.00000 0.00001 0.00002 1.95651 A31 1.95459 0.00000 0.00000 -0.00001 -0.00001 1.95458 A32 1.93277 0.00000 0.00001 -0.00001 0.00000 1.93277 D1 0.78894 0.00000 0.00006 -0.00004 0.00001 0.78895 D2 -2.32243 0.00000 0.00008 -0.00006 0.00002 -2.32241 D3 -2.32366 0.00000 0.00010 -0.00006 0.00004 -2.32362 D4 0.84815 0.00000 0.00012 -0.00007 0.00005 0.84820 D5 -0.02612 0.00000 -0.00008 0.00006 -0.00002 -0.02614 D6 3.13023 0.00000 -0.00009 0.00006 -0.00003 3.13020 D7 3.08493 0.00000 -0.00012 0.00008 -0.00005 3.08488 D8 -0.04191 0.00000 -0.00013 0.00007 -0.00006 -0.04197 D9 -0.05487 0.00000 -0.00002 0.00002 -0.00001 -0.05488 D10 3.10551 0.00000 0.00000 0.00000 0.00000 3.10551 D11 3.11877 0.00000 0.00000 0.00000 0.00000 3.11877 D12 -0.00403 0.00000 0.00002 -0.00001 0.00001 -0.00402 D13 -0.82731 0.00000 -0.00020 0.00002 -0.00017 -0.82749 D14 2.35216 0.00000 -0.00010 0.00009 -0.00001 2.35214 D15 2.32800 0.00000 -0.00020 0.00002 -0.00018 2.32782 D16 -0.77572 0.00000 -0.00010 0.00008 -0.00002 -0.77574 D17 0.06905 0.00000 0.00011 -0.00005 0.00006 0.06911 D18 -3.06557 0.00000 0.00011 -0.00002 0.00009 -3.06548 D19 -3.05519 0.00000 0.00013 -0.00006 0.00007 -3.05512 D20 0.09339 0.00000 0.00013 -0.00003 0.00010 0.09349 D21 -3.13388 0.00000 0.00001 0.00006 0.00007 -3.13380 D22 0.01406 0.00000 0.00001 0.00009 0.00010 0.01416 D23 -3.10617 0.00000 0.00097 0.00044 0.00141 -3.10476 D24 -1.02464 0.00000 0.00100 0.00046 0.00146 -1.02319 D25 1.09998 0.00000 0.00099 0.00047 0.00145 1.10144 D26 3.13493 0.00000 0.00007 0.00014 0.00022 3.13515 D27 0.02743 0.00000 0.00016 0.00020 0.00036 0.02780 D28 -3.03156 0.00000 0.00192 0.00188 0.00380 -3.02775 D29 -0.94777 0.00000 0.00197 0.00194 0.00392 -0.94385 D30 1.17636 0.00000 0.00197 0.00196 0.00393 1.18030 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.007776 0.001800 NO RMS Displacement 0.001597 0.001200 NO Predicted change in Energy=-5.973692D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933293 0.267474 -0.162578 2 1 0 -0.630088 1.323573 -0.234926 3 6 0 -2.297593 0.020533 -0.641596 4 1 0 -2.541518 0.513579 -1.595900 5 6 0 -0.060894 -0.634613 0.299518 6 6 0 -3.213516 -0.705418 0.009336 7 1 0 0.959001 -0.350936 0.585864 8 1 0 -3.014953 -1.234636 0.954180 9 6 0 -4.579347 -0.857025 -0.539106 10 8 0 -5.036063 -0.457051 -1.587169 11 8 0 -5.343253 -1.561722 0.364074 12 6 0 -6.722681 -1.816946 -0.013608 13 1 0 -7.114470 -2.342242 0.863900 14 1 0 -7.239610 -0.868616 -0.190691 15 1 0 -6.744951 -2.443781 -0.910522 16 6 0 -0.339218 -2.078058 0.461384 17 8 0 -1.286249 -2.635893 0.965650 18 8 0 0.734937 -2.782422 -0.039995 19 6 0 0.654267 -4.231484 0.036474 20 1 0 1.648399 -4.542619 -0.301420 21 1 0 0.453817 -4.541532 1.067250 22 1 0 -0.135364 -4.583404 -0.634595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101142 0.000000 3 C 1.466885 2.154963 0.000000 4 H 2.168264 2.482318 1.101495 0.000000 5 C 1.337300 2.108105 2.513510 3.326327 0.000000 6 C 2.485054 3.294021 1.337772 2.124693 3.166740 7 H 2.126822 2.450078 3.500007 4.214393 1.096655 8 H 2.799427 3.694048 2.153266 3.127827 3.084651 9 C 3.834056 4.521524 2.446838 2.673596 4.600997 10 O 4.403081 4.940830 2.936225 2.676744 5.323854 11 O 4.803235 5.558566 3.576444 3.999761 5.363489 12 C 6.154999 6.857954 4.832402 5.041540 6.773135 13 H 6.787579 7.529464 5.572390 5.926063 7.279248 14 H 6.407896 6.963723 5.041571 5.094816 7.199238 15 H 6.456446 7.213941 5.091577 5.185034 7.029502 16 C 2.498754 3.484329 3.075041 3.974812 1.478917 17 O 3.134807 4.189189 3.265372 4.249284 2.439333 18 O 3.478488 4.331338 4.173094 4.900982 2.315534 19 C 4.774996 5.708055 5.220431 5.949228 3.676701 20 H 5.460897 6.293499 6.042261 6.692998 4.307588 21 H 5.153939 6.104914 5.594895 6.451245 4.014767 22 H 4.938674 5.941117 5.086405 5.717773 4.058455 6 7 8 9 10 6 C 0.000000 7 H 4.227048 0.000000 8 H 1.101013 4.087651 0.000000 9 C 1.479617 5.674062 2.195409 0.000000 10 O 2.435609 6.377627 3.338859 1.211200 0.000000 11 O 2.322687 6.421339 2.424085 1.376911 2.263186 12 C 3.681068 7.843264 3.875945 2.406549 2.677702 13 H 4.315891 8.320068 4.247468 3.255940 3.725783 14 H 4.034362 8.251560 4.392314 2.683007 2.641052 15 H 4.042162 8.122195 4.341892 2.710274 2.706519 16 C 3.217154 2.164212 2.848468 4.524445 5.374438 17 O 2.890610 3.225897 2.225325 4.034000 5.032429 18 O 4.461688 2.520719 4.176805 5.674318 6.411360 19 C 5.233892 3.931075 4.825605 6.253717 7.018719 20 H 6.201523 4.339671 5.853728 7.240505 7.938957 21 H 5.411496 4.248298 4.793821 6.441174 7.339463 22 H 4.992839 4.538826 4.693664 5.800345 6.476962 11 12 13 14 15 11 O 0.000000 12 C 1.452792 0.000000 13 H 1.999062 1.095196 0.000000 14 H 2.093879 1.094487 1.816423 0.000000 15 H 2.089828 1.094474 1.815332 1.801108 0.000000 16 C 5.031545 6.406435 6.792339 7.035863 6.561197 17 O 4.239696 5.584301 5.836502 6.316874 5.775323 18 O 6.212711 7.519901 7.913532 8.202364 7.537986 19 C 6.573066 7.762208 8.037857 8.583343 7.670796 20 H 7.629667 8.808355 9.109748 9.618070 8.673203 21 H 6.555895 7.752017 7.883984 8.617515 7.754638 22 H 6.103278 7.171587 7.481726 8.029135 6.952752 16 17 18 19 20 16 C 0.000000 17 O 1.209269 0.000000 18 O 1.378883 2.262297 0.000000 19 C 2.409317 2.678597 1.453320 0.000000 20 H 3.256770 3.721992 2.000262 1.095114 0.000000 21 H 2.657948 2.582560 2.097496 1.094902 1.816668 22 H 2.742168 2.770941 2.086747 1.094393 1.815070 21 22 21 H 0.000000 22 H 1.801434 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 -0.984124 2.105658 -0.238697 2 1 0 -1.017989 3.196273 -0.386768 3 6 0 0.322278 1.621963 0.220766 4 1 0 0.769673 2.218829 1.031248 5 6 0 -2.087721 1.380886 -0.451183 6 6 0 0.969788 0.571214 -0.295266 7 1 0 -3.033624 1.850662 -0.746531 8 1 0 0.558523 -0.069486 -1.090623 9 6 0 2.307258 0.191309 0.210812 10 8 0 2.947277 0.664968 1.123515 11 8 0 2.788093 -0.851580 -0.548834 12 6 0 4.097141 -1.367394 -0.186982 13 1 0 4.263797 -2.140839 -0.944257 14 1 0 4.840236 -0.566028 -0.246344 15 1 0 4.057588 -1.785068 0.823887 16 6 0 -2.179122 -0.087851 -0.304030 17 8 0 -1.446990 -0.957903 -0.715519 18 8 0 -3.335446 -0.379986 0.387989 19 6 0 -3.610719 -1.786580 0.628525 20 1 0 -4.612053 -1.760072 1.071132 21 1 0 -3.592688 -2.338707 -0.316801 22 1 0 -2.865611 -2.184786 1.324184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651606 0.4221486 0.3632578 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 403.0218657318 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Product Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000010 -0.000008 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) = -0.224985476343 A.U. after 9 cycles NFock= 8 Conv=0.90D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003152 0.000000235 -0.000003277 2 1 -0.000000035 0.000000183 0.000000453 3 6 -0.000001683 0.000001692 0.000002645 4 1 0.000000215 -0.000000510 -0.000000513 5 6 -0.000002139 0.000001460 -0.000006135 6 6 0.000001151 -0.000003972 0.000004745 7 1 0.000000087 -0.000000067 0.000002909 8 1 -0.000002057 0.000003074 -0.000005161 9 6 -0.000000700 -0.000000049 -0.000003656 10 8 0.000000182 -0.000000226 0.000003149 11 8 -0.000000632 -0.000001506 0.000004642 12 6 0.000000719 0.000001705 -0.000003621 13 1 0.000002669 0.000000225 0.000000398 14 1 -0.000000443 -0.000000531 -0.000000835 15 1 -0.000000941 0.000000354 0.000000551 16 6 -0.000002918 -0.000002198 0.000010410 17 8 0.000003275 0.000000507 -0.000004409 18 8 0.000001518 -0.000000670 -0.000002310 19 6 -0.000001623 0.000000240 -0.000000214 20 1 0.000000090 0.000001251 -0.000000109 21 1 -0.000000486 -0.000000860 0.000000125 22 1 0.000000597 -0.000000336 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010410 RMS 0.000002485 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 0.000006277 RMS 0.000001601 Search for a local minimum. Step number 15 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -9.65D-09 DEPred=-5.97D-09 R= 1.62D+00 Trust test= 1.62D+00 RLast= 7.21D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 -1 1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00008 0.00028 0.00091 0.00134 0.00291 Eigenvalues --- 0.01489 0.01623 0.01944 0.02169 0.02317 Eigenvalues --- 0.02453 0.03177 0.03643 0.05096 0.05630 Eigenvalues --- 0.05972 0.06043 0.06047 0.06098 0.10336 Eigenvalues --- 0.10444 0.10789 0.10962 0.11311 0.11393 Eigenvalues --- 0.12063 0.12131 0.12526 0.13126 0.14103 Eigenvalues --- 0.14613 0.14889 0.14941 0.16691 0.17667 Eigenvalues --- 0.18496 0.21070 0.23626 0.24061 0.25878 Eigenvalues --- 0.25902 0.26078 0.27009 0.27158 0.27278 Eigenvalues --- 0.27705 0.27741 0.29875 0.32137 0.36649 Eigenvalues --- 0.36979 0.41377 0.42178 0.43469 0.50760 Eigenvalues --- 0.53189 0.77223 0.80280 0.91469 0.92133 Eigenvalue 1 is 8.46D-05 Eigenvector: D29 D30 D28 D24 D25 1 0.53261 0.53088 0.51758 0.23516 0.23394 D23 A29 A28 D27 D26 1 0.22845 -0.03572 0.02841 0.02811 0.01787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.46661490D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.78867 -0.91331 0.11982 -0.00203 0.00684 Iteration 1 RMS(Cart)= 0.00189198 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 R2 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R3 2.52713 0.00000 0.00000 0.00000 0.00000 2.52713 R4 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 R5 2.52802 0.00000 0.00000 0.00000 0.00000 2.52802 R6 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 R7 2.79475 0.00000 0.00000 0.00000 0.00000 2.79475 R8 2.08061 -0.00001 0.00000 -0.00001 -0.00001 2.08060 R9 2.79607 0.00000 0.00000 0.00000 0.00000 2.79607 R10 2.28884 0.00000 0.00000 0.00000 0.00000 2.28884 R11 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R12 2.74538 0.00000 0.00000 0.00000 0.00000 2.74538 R13 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 R14 2.06828 0.00000 0.00000 0.00001 0.00001 2.06829 R15 2.06826 0.00000 -0.00001 0.00000 -0.00001 2.06825 R16 2.28519 0.00000 0.00000 0.00000 0.00000 2.28519 R17 2.60571 0.00000 0.00000 0.00000 0.00000 2.60571 R18 2.74638 0.00000 0.00000 0.00000 0.00000 2.74637 R19 2.06947 0.00000 0.00000 0.00000 0.00000 2.06946 R20 2.06906 0.00000 0.00002 0.00001 0.00003 2.06910 R21 2.06810 0.00000 -0.00002 0.00000 -0.00002 2.06809 A1 1.97806 0.00000 0.00000 0.00000 0.00000 1.97806 A2 2.08293 0.00000 0.00001 -0.00001 0.00000 2.08293 A3 2.22184 0.00000 -0.00001 0.00001 0.00000 2.22184 A4 1.99712 0.00000 0.00000 0.00000 0.00000 1.99712 A5 2.17638 0.00000 -0.00001 0.00001 0.00000 2.17637 A6 2.10929 0.00000 0.00001 0.00000 0.00000 2.10929 A7 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A8 2.18148 0.00000 0.00000 0.00001 0.00001 2.18149 A9 1.98113 0.00000 0.00000 -0.00001 -0.00001 1.98112 A10 2.15907 0.00000 -0.00001 0.00001 0.00000 2.15907 A11 2.10279 0.00000 0.00000 0.00000 0.00000 2.10279 A12 2.02118 0.00000 0.00000 -0.00001 0.00000 2.02118 A13 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A14 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A15 2.12634 0.00000 0.00000 0.00001 0.00000 2.12635 A16 2.03327 0.00000 -0.00001 0.00003 0.00001 2.03329 A17 1.78814 0.00000 -0.00002 0.00004 0.00002 1.78816 A18 1.91590 0.00000 0.00006 0.00005 0.00011 1.91601 A19 1.91026 0.00000 -0.00004 -0.00009 -0.00013 1.91013 A20 1.95656 0.00000 0.00001 -0.00001 0.00000 1.95655 A21 1.95479 0.00000 0.00000 0.00000 -0.00001 1.95478 A22 1.93269 0.00000 0.00000 0.00001 0.00001 1.93270 A23 2.26954 0.00000 -0.00001 0.00002 0.00000 2.26954 A24 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A25 2.12475 0.00000 0.00000 0.00001 0.00001 2.12477 A26 2.03415 0.00000 0.00001 0.00004 0.00005 2.03420 A27 1.78918 0.00000 -0.00001 0.00006 0.00005 1.78923 A28 1.91989 0.00000 0.00018 0.00007 0.00026 1.92014 A29 1.90542 0.00000 -0.00017 -0.00012 -0.00029 1.90512 A30 1.95651 0.00000 0.00001 -0.00002 -0.00001 1.95649 A31 1.95458 0.00000 -0.00001 0.00000 -0.00001 1.95457 A32 1.93277 0.00000 0.00000 0.00001 0.00002 1.93279 D1 0.78895 0.00000 0.00004 -0.00002 0.00002 0.78898 D2 -2.32241 0.00000 0.00004 -0.00002 0.00002 -2.32240 D3 -2.32362 0.00000 0.00004 -0.00004 0.00000 -2.32362 D4 0.84820 0.00000 0.00003 -0.00004 -0.00001 0.84819 D5 -0.02614 0.00000 0.00001 0.00002 0.00003 -0.02611 D6 3.13020 0.00000 -0.00002 0.00003 0.00001 3.13021 D7 3.08488 0.00000 0.00002 0.00004 0.00006 3.08494 D8 -0.04197 0.00000 -0.00001 0.00005 0.00004 -0.04193 D9 -0.05488 0.00000 0.00000 0.00000 0.00000 -0.05488 D10 3.10551 0.00000 0.00000 0.00000 0.00000 3.10551 D11 3.11877 0.00000 0.00000 0.00000 0.00000 3.11877 D12 -0.00402 0.00000 -0.00001 0.00000 -0.00001 -0.00403 D13 -0.82749 0.00000 -0.00030 0.00028 -0.00002 -0.82751 D14 2.35214 0.00000 -0.00022 0.00025 0.00002 2.35217 D15 2.32782 0.00000 -0.00033 0.00029 -0.00004 2.32777 D16 -0.77574 0.00000 -0.00025 0.00026 0.00001 -0.77573 D17 0.06911 0.00000 -0.00001 -0.00006 -0.00007 0.06904 D18 -3.06548 0.00000 0.00002 -0.00005 -0.00004 -3.06551 D19 -3.05512 0.00000 -0.00001 -0.00006 -0.00008 -3.05519 D20 0.09349 0.00000 0.00001 -0.00005 -0.00004 0.09344 D21 -3.13380 0.00000 0.00006 0.00002 0.00009 -3.13372 D22 0.01416 0.00000 0.00009 0.00003 0.00012 0.01428 D23 -3.10476 0.00000 0.00079 0.00112 0.00191 -3.10285 D24 -1.02319 0.00000 0.00082 0.00115 0.00197 -1.02122 D25 1.10144 0.00000 0.00082 0.00114 0.00196 1.10340 D26 3.13515 0.00000 0.00016 0.00008 0.00024 3.13539 D27 0.02780 0.00000 0.00024 0.00005 0.00028 0.02808 D28 -3.02775 0.00000 0.00282 0.00157 0.00439 -3.02336 D29 -0.94385 0.00000 0.00291 0.00161 0.00452 -0.93933 D30 1.18030 0.00000 0.00292 0.00160 0.00452 1.18481 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.008903 0.001800 NO RMS Displacement 0.001892 0.001200 NO Predicted change in Energy=-3.843738D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933286 0.267476 -0.162638 2 1 0 -0.630076 1.323573 -0.235006 3 6 0 -2.297625 0.020550 -0.641558 4 1 0 -2.541608 0.513582 -1.595855 5 6 0 -0.060875 -0.634616 0.299420 6 6 0 -3.213513 -0.705376 0.009451 7 1 0 0.959029 -0.350943 0.585743 8 1 0 -3.014895 -1.234579 0.954285 9 6 0 -4.579386 -0.856969 -0.538888 10 8 0 -5.036190 -0.456946 -1.586894 11 8 0 -5.343219 -1.561683 0.364340 12 6 0 -6.722650 -1.817006 -0.013266 13 1 0 -7.114939 -2.340514 0.865086 14 1 0 -7.239204 -0.868838 -0.192332 15 1 0 -6.744794 -2.445532 -0.908996 16 6 0 -0.339193 -2.078063 0.461298 17 8 0 -1.286191 -2.635899 0.965622 18 8 0 0.734964 -2.782407 -0.040103 19 6 0 0.654244 -4.231483 0.036052 20 1 0 1.649930 -4.542475 -0.297364 21 1 0 0.449106 -4.541805 1.065840 22 1 0 -0.132270 -4.583286 -0.638714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101142 0.000000 3 C 1.466886 2.154964 0.000000 4 H 2.168266 2.482328 1.101495 0.000000 5 C 1.337299 2.108105 2.513510 3.326329 0.000000 6 C 2.485053 3.294015 1.337772 2.124693 3.166735 7 H 2.126822 2.450079 3.500010 4.214408 1.096656 8 H 2.799424 3.694037 2.153263 3.127823 3.084645 9 C 3.834056 4.521522 2.446838 2.673598 4.600994 10 O 4.403080 4.940819 2.936223 2.676741 5.323862 11 O 4.803231 5.558564 3.576442 3.999764 5.363471 12 C 6.155007 6.857978 4.832413 5.041561 6.773114 13 H 6.787537 7.529222 5.572353 5.925997 7.279415 14 H 6.407549 6.963408 5.041034 5.093953 7.198964 15 H 6.456864 7.214582 5.092191 5.186030 7.029543 16 C 2.498758 3.484333 3.075048 3.974812 1.478920 17 O 3.134820 4.189201 3.265386 4.249290 2.439335 18 O 3.478485 4.331327 4.173118 4.901003 2.315522 19 C 4.774972 5.708029 5.220389 5.949137 3.676711 20 H 5.461390 6.293873 6.043414 6.694683 4.307478 21 H 5.152606 6.104055 5.592390 6.448715 4.014176 22 H 4.939450 5.941530 5.087640 5.718312 4.059210 6 7 8 9 10 6 C 0.000000 7 H 4.227037 0.000000 8 H 1.101006 4.087629 0.000000 9 C 1.479617 5.674055 2.195401 0.000000 10 O 2.435608 6.377636 3.338852 1.211199 0.000000 11 O 2.322683 6.421312 2.424072 1.376911 2.263189 12 C 3.681071 7.843236 3.875929 2.406560 2.677725 13 H 4.315891 8.320180 4.247518 3.255929 3.725752 14 H 4.034058 8.251342 4.392412 2.682326 2.639645 15 H 4.042479 8.122219 4.341702 2.710997 2.708016 16 C 3.217164 2.164211 2.848487 4.524454 5.374467 17 O 2.890631 3.225887 2.225363 4.034014 5.032461 18 O 4.461724 2.520695 4.176843 5.674365 6.411439 19 C 5.233896 3.931112 4.825677 6.253701 7.018698 20 H 6.202462 4.338913 5.854006 7.241938 7.940947 21 H 5.408227 4.248981 4.790563 6.437306 7.335635 22 H 4.995233 4.539048 4.696915 5.802779 6.478747 11 12 13 14 15 11 O 0.000000 12 C 1.452793 0.000000 13 H 1.999079 1.095196 0.000000 14 H 2.093962 1.094493 1.816427 0.000000 15 H 2.089734 1.094471 1.815324 1.801114 0.000000 16 C 5.031533 6.406394 6.792839 7.035596 6.560829 17 O 4.239688 5.584254 5.837093 6.316781 5.774667 18 O 6.212733 7.519889 7.914267 8.201968 7.537589 19 C 6.573063 7.762132 8.038859 8.582893 7.669974 20 H 7.630668 8.809596 9.111687 9.618905 8.674253 21 H 6.551661 7.747457 7.880404 8.613002 7.748971 22 H 6.106569 7.174719 7.486595 8.031493 6.954748 16 17 18 19 20 16 C 0.000000 17 O 1.209268 0.000000 18 O 1.378882 2.262303 0.000000 19 C 2.409350 2.678671 1.453319 0.000000 20 H 3.256610 3.721690 2.000297 1.095113 0.000000 21 H 2.656485 2.579492 2.097691 1.094918 1.816674 22 H 2.743900 2.774481 2.086528 1.094385 1.815054 21 22 21 H 0.000000 22 H 1.801451 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 -0.984139 2.105656 -0.238641 2 1 0 -1.018014 3.196276 -0.386675 3 6 0 0.322265 1.621959 0.220815 4 1 0 0.769639 2.218785 1.031337 5 6 0 -2.087718 1.380877 -0.451189 6 6 0 0.969796 0.571245 -0.295264 7 1 0 -3.033613 1.850647 -0.746579 8 1 0 0.558556 -0.069416 -1.090656 9 6 0 2.307267 0.191334 0.210807 10 8 0 2.947298 0.664999 1.123499 11 8 0 2.788099 -0.851542 -0.548860 12 6 0 4.097097 -1.367452 -0.186967 13 1 0 4.264652 -2.139486 -0.945480 14 1 0 4.839979 -0.565730 -0.244270 15 1 0 4.056831 -1.786951 0.823116 16 6 0 -2.179115 -0.087867 -0.304080 17 8 0 -1.446974 -0.957905 -0.715583 18 8 0 -3.335484 -0.380010 0.387859 19 6 0 -3.610677 -1.786574 0.628653 20 1 0 -4.613956 -1.760464 1.066859 21 1 0 -3.588002 -2.339935 -0.315869 22 1 0 -2.868237 -2.183134 1.328083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651354 0.4221491 0.3632585 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 403.0215045797 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Product Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000013 -0.000003 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) = -0.224985480769 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 0.9943 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 0.000001063 0.000000507 -0.000001957 2 1 0.000000056 0.000000042 0.000000103 3 6 -0.000000329 0.000001082 0.000001268 4 1 0.000000120 -0.000000299 -0.000000300 5 6 -0.000000950 0.000000373 -0.000002788 6 6 0.000000736 -0.000002386 0.000003249 7 1 0.000000193 -0.000000086 0.000001379 8 1 -0.000001069 0.000001598 -0.000002868 9 6 -0.000001573 -0.000000986 -0.000004252 10 8 -0.000000155 -0.000000081 0.000003113 11 8 -0.000000900 -0.000001722 0.000006261 12 6 0.000001150 0.000002599 -0.000005393 13 1 0.000003910 0.000000337 0.000000520 14 1 -0.000000719 -0.000000845 -0.000001023 15 1 -0.000001306 0.000000614 0.000000827 16 6 -0.000002034 -0.000000909 0.000005452 17 8 0.000001457 0.000000127 -0.000002475 18 8 0.000001364 -0.000000058 -0.000001069 19 6 -0.000001127 0.000000079 -0.000000132 20 1 -0.000000054 0.000000772 -0.000000183 21 1 -0.000000079 -0.000000508 0.000000156 22 1 0.000000246 -0.000000250 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000001859 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 0.000006980 RMS 0.000001476 Search for a local minimum. Step number 16 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -4.43D-09 DEPred=-3.84D-09 R= 1.15D+00 Trust test= 1.15D+00 RLast= 8.48D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 -1 1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00009 0.00028 0.00098 0.00134 0.00299 Eigenvalues --- 0.01438 0.01627 0.01909 0.02165 0.02311 Eigenvalues --- 0.02425 0.03156 0.03571 0.05062 0.05278 Eigenvalues --- 0.05951 0.06041 0.06046 0.06086 0.10343 Eigenvalues --- 0.10431 0.10752 0.10916 0.11179 0.11386 Eigenvalues --- 0.11580 0.12090 0.12520 0.13066 0.13618 Eigenvalues --- 0.14593 0.14880 0.14935 0.16735 0.17592 Eigenvalues --- 0.18510 0.20968 0.23665 0.24104 0.25870 Eigenvalues --- 0.25902 0.26053 0.27002 0.27241 0.27313 Eigenvalues --- 0.27707 0.27742 0.28614 0.32343 0.36639 Eigenvalues --- 0.36871 0.41329 0.42152 0.43517 0.50433 Eigenvalues --- 0.53091 0.77203 0.80374 0.91300 0.92016 Eigenvalue 1 is 9.24D-05 Eigenvector: D29 D30 D28 D24 D25 1 0.51795 0.51734 0.50325 0.26484 0.26439 D23 A29 D27 A28 D26 1 0.25686 -0.03370 0.03200 0.02911 0.02417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.63647510D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.94526 0.39303 -0.57102 0.21353 0.01920 Iteration 1 RMS(Cart)= 0.00021553 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 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 R2 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R3 2.52713 0.00000 0.00000 0.00000 0.00000 2.52713 R4 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 R5 2.52802 0.00000 0.00000 0.00000 0.00000 2.52802 R6 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 R7 2.79475 0.00000 0.00000 0.00000 0.00000 2.79476 R8 2.08060 0.00000 -0.00001 0.00000 -0.00001 2.08059 R9 2.79607 0.00000 0.00000 0.00000 0.00000 2.79607 R10 2.28884 0.00000 0.00000 0.00000 0.00000 2.28883 R11 2.60198 0.00000 0.00000 0.00000 0.00000 2.60199 R12 2.74538 0.00000 0.00000 0.00000 0.00000 2.74538 R13 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 R14 2.06829 0.00000 0.00000 0.00000 0.00000 2.06829 R15 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 R16 2.28519 0.00000 0.00000 0.00000 0.00000 2.28518 R17 2.60571 0.00000 0.00000 0.00000 0.00001 2.60572 R18 2.74637 0.00000 0.00000 0.00000 0.00000 2.74637 R19 2.06946 0.00000 0.00000 0.00000 0.00000 2.06947 R20 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 R21 2.06809 0.00000 0.00000 0.00000 0.00000 2.06808 A1 1.97806 0.00000 0.00000 0.00000 0.00000 1.97806 A2 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A3 2.22184 0.00000 -0.00001 0.00000 -0.00001 2.22184 A4 1.99712 0.00000 0.00000 0.00000 0.00000 1.99713 A5 2.17637 0.00000 -0.00001 0.00000 0.00000 2.17637 A6 2.10929 0.00000 0.00000 0.00000 0.00000 2.10929 A7 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A8 2.18149 0.00000 0.00000 0.00000 0.00000 2.18149 A9 1.98112 0.00000 -0.00001 0.00000 0.00000 1.98112 A10 2.15907 0.00000 0.00000 0.00000 0.00000 2.15907 A11 2.10279 0.00000 0.00000 0.00000 0.00000 2.10280 A12 2.02118 0.00000 0.00000 0.00000 0.00000 2.02118 A13 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A14 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A15 2.12635 0.00000 0.00000 0.00000 0.00000 2.12634 A16 2.03329 -0.00001 -0.00001 0.00000 -0.00002 2.03327 A17 1.78816 -0.00001 -0.00002 0.00000 -0.00003 1.78813 A18 1.91601 0.00000 0.00001 0.00003 0.00003 1.91604 A19 1.91013 0.00000 0.00001 -0.00003 -0.00001 1.91012 A20 1.95655 0.00000 0.00001 0.00000 0.00001 1.95656 A21 1.95478 0.00000 0.00000 0.00000 0.00000 1.95478 A22 1.93270 0.00000 -0.00001 0.00000 -0.00001 1.93269 A23 2.26954 0.00000 0.00000 0.00001 0.00001 2.26956 A24 1.88825 0.00000 -0.00001 0.00000 -0.00001 1.88824 A25 2.12477 0.00000 0.00000 -0.00001 0.00000 2.12476 A26 2.03420 0.00000 0.00000 -0.00001 0.00000 2.03420 A27 1.78923 0.00000 -0.00001 -0.00001 -0.00001 1.78921 A28 1.92014 0.00000 0.00003 0.00000 0.00003 1.92017 A29 1.90512 0.00000 -0.00003 0.00001 -0.00002 1.90510 A30 1.95649 0.00000 0.00000 0.00000 0.00000 1.95650 A31 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A32 1.93279 0.00000 0.00000 0.00000 0.00000 1.93279 D1 0.78898 0.00000 0.00001 0.00000 0.00001 0.78899 D2 -2.32240 0.00000 0.00000 0.00000 0.00000 -2.32239 D3 -2.32362 0.00000 -0.00001 -0.00001 -0.00001 -2.32364 D4 0.84819 0.00000 -0.00002 -0.00001 -0.00002 0.84817 D5 -0.02611 0.00000 0.00003 -0.00001 0.00003 -0.02608 D6 3.13021 0.00000 0.00001 0.00001 0.00002 3.13023 D7 3.08494 0.00000 0.00005 0.00000 0.00005 3.08500 D8 -0.04193 0.00000 0.00003 0.00001 0.00005 -0.04188 D9 -0.05488 0.00000 0.00001 0.00000 0.00001 -0.05487 D10 3.10551 0.00000 0.00000 0.00000 0.00000 3.10551 D11 3.11877 0.00000 0.00000 0.00000 0.00000 3.11876 D12 -0.00403 0.00000 -0.00001 0.00000 -0.00001 -0.00404 D13 -0.82751 0.00000 -0.00015 0.00013 -0.00002 -0.82752 D14 2.35217 0.00000 -0.00015 0.00011 -0.00004 2.35213 D15 2.32777 0.00000 -0.00017 0.00014 -0.00002 2.32775 D16 -0.77573 0.00000 -0.00017 0.00013 -0.00004 -0.77578 D17 0.06904 0.00000 -0.00005 -0.00002 -0.00006 0.06897 D18 -3.06551 0.00000 -0.00004 0.00000 -0.00004 -3.06556 D19 -3.05519 0.00000 -0.00006 -0.00001 -0.00007 -3.05526 D20 0.09344 0.00000 -0.00005 0.00000 -0.00005 0.09340 D21 -3.13372 0.00000 0.00002 0.00003 0.00005 -3.13367 D22 0.01428 0.00000 0.00003 0.00004 0.00007 0.01435 D23 -3.10285 0.00000 -0.00008 0.00043 0.00035 -3.10251 D24 -1.02122 0.00000 -0.00008 0.00044 0.00036 -1.02086 D25 1.10340 0.00000 -0.00008 0.00044 0.00037 1.10377 D26 3.13539 0.00000 0.00004 0.00004 0.00008 3.13546 D27 0.02808 0.00000 0.00003 0.00002 0.00005 0.02814 D28 -3.02336 0.00000 0.00047 -0.00011 0.00037 -3.02299 D29 -0.93933 0.00000 0.00049 -0.00011 0.00038 -0.93895 D30 1.18481 0.00000 0.00049 -0.00010 0.00039 1.18520 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000897 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-5.951394D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1011 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4669 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3373 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1015 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3378 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0967 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4789 -DE/DX = 0.0 ! ! R8 R(6,8) 1.101 -DE/DX = 0.0 ! ! R9 R(6,9) 1.4796 -DE/DX = 0.0 ! ! R10 R(9,10) 1.2112 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3769 -DE/DX = 0.0 ! ! R12 R(11,12) 1.4528 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0952 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0945 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0945 -DE/DX = 0.0 ! ! R16 R(16,17) 1.2093 -DE/DX = 0.0 ! ! R17 R(16,18) 1.3789 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4533 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0951 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0949 -DE/DX = 0.0 ! ! R21 R(19,22) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3346 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.3432 -DE/DX = 0.0 ! ! A3 A(3,1,5) 127.3021 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.4267 -DE/DX = 0.0 ! ! A5 A(1,3,6) 124.6971 -DE/DX = 0.0 ! ! A6 A(4,3,6) 120.8534 -DE/DX = 0.0 ! ! A7 A(1,5,7) 121.4954 -DE/DX = 0.0 ! ! A8 A(1,5,16) 124.9899 -DE/DX = 0.0 ! ! A9 A(7,5,16) 113.5099 -DE/DX = 0.0 ! ! A10 A(3,6,8) 123.7055 -DE/DX = 0.0 ! ! A11 A(3,6,9) 120.4813 -DE/DX = 0.0 ! ! A12 A(8,6,9) 115.8051 -DE/DX = 0.0 ! ! A13 A(6,9,10) 129.4186 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7495 -DE/DX = 0.0 ! ! A15 A(10,9,11) 121.8306 -DE/DX = 0.0 ! ! A16 A(9,11,12) 116.4988 -DE/DX = 0.0 ! ! A17 A(11,12,13) 102.454 -DE/DX = 0.0 ! ! A18 A(11,12,14) 109.7793 -DE/DX = 0.0 ! ! A19 A(11,12,15) 109.4423 -DE/DX = 0.0 ! ! A20 A(13,12,14) 112.1023 -DE/DX = 0.0 ! ! A21 A(13,12,15) 112.0008 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.7353 -DE/DX = 0.0 ! ! A23 A(5,16,17) 130.0353 -DE/DX = 0.0 ! ! A24 A(5,16,18) 108.189 -DE/DX = 0.0 ! ! A25 A(17,16,18) 121.7401 -DE/DX = 0.0 ! ! A26 A(16,18,19) 116.551 -DE/DX = 0.0 ! ! A27 A(18,19,20) 102.5153 -DE/DX = 0.0 ! ! A28 A(18,19,21) 110.016 -DE/DX = 0.0 ! ! A29 A(18,19,22) 109.1555 -DE/DX = 0.0 ! ! A30 A(20,19,21) 112.0988 -DE/DX = 0.0 ! ! A31 A(20,19,22) 111.9885 -DE/DX = 0.0 ! ! A32 A(21,19,22) 110.7406 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 45.205 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -133.0635 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -133.1338 -DE/DX = 0.0 ! ! D4 D(5,1,3,6) 48.5977 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -1.496 -DE/DX = 0.0 ! ! D6 D(2,1,5,16) 179.3476 -DE/DX = 0.0 ! ! D7 D(3,1,5,7) 176.7542 -DE/DX = 0.0 ! ! D8 D(3,1,5,16) -2.4022 -DE/DX = 0.0 ! ! D9 D(1,3,6,8) -3.1441 -DE/DX = 0.0 ! ! D10 D(1,3,6,9) 177.9326 -DE/DX = 0.0 ! ! D11 D(4,3,6,8) 178.6923 -DE/DX = 0.0 ! ! D12 D(4,3,6,9) -0.231 -DE/DX = 0.0 ! ! D13 D(1,5,16,17) -47.4128 -DE/DX = 0.0 ! ! D14 D(1,5,16,18) 134.7693 -DE/DX = 0.0 ! ! D15 D(7,5,16,17) 133.3716 -DE/DX = 0.0 ! ! D16 D(7,5,16,18) -44.4463 -DE/DX = 0.0 ! ! D17 D(3,6,9,10) 3.9555 -DE/DX = 0.0 ! ! D18 D(3,6,9,11) -175.641 -DE/DX = 0.0 ! ! D19 D(8,6,9,10) -175.0496 -DE/DX = 0.0 ! ! D20 D(8,6,9,11) 5.3539 -DE/DX = 0.0 ! ! D21 D(6,9,11,12) -179.5488 -DE/DX = 0.0 ! ! D22 D(10,9,11,12) 0.8181 -DE/DX = 0.0 ! ! D23 D(9,11,12,13) -177.7802 -DE/DX = 0.0 ! ! D24 D(9,11,12,14) -58.5114 -DE/DX = 0.0 ! ! D25 D(9,11,12,15) 63.2202 -DE/DX = 0.0 ! ! D26 D(5,16,18,19) 179.6445 -DE/DX = 0.0 ! ! D27 D(17,16,18,19) 1.6089 -DE/DX = 0.0 ! ! D28 D(16,18,19,20) -173.2259 -DE/DX = 0.0 ! ! D29 D(16,18,19,21) -53.8197 -DE/DX = 0.0 ! ! D30 D(16,18,19,22) 67.8847 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933286 0.267476 -0.162638 2 1 0 -0.630076 1.323573 -0.235006 3 6 0 -2.297625 0.020550 -0.641558 4 1 0 -2.541608 0.513582 -1.595855 5 6 0 -0.060875 -0.634616 0.299420 6 6 0 -3.213513 -0.705376 0.009451 7 1 0 0.959029 -0.350943 0.585743 8 1 0 -3.014895 -1.234579 0.954285 9 6 0 -4.579386 -0.856969 -0.538888 10 8 0 -5.036190 -0.456946 -1.586894 11 8 0 -5.343219 -1.561683 0.364340 12 6 0 -6.722650 -1.817006 -0.013266 13 1 0 -7.114939 -2.340514 0.865086 14 1 0 -7.239204 -0.868838 -0.192332 15 1 0 -6.744794 -2.445532 -0.908996 16 6 0 -0.339193 -2.078063 0.461298 17 8 0 -1.286191 -2.635899 0.965622 18 8 0 0.734964 -2.782407 -0.040103 19 6 0 0.654244 -4.231483 0.036052 20 1 0 1.649930 -4.542475 -0.297364 21 1 0 0.449106 -4.541805 1.065840 22 1 0 -0.132270 -4.583286 -0.638714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101142 0.000000 3 C 1.466886 2.154964 0.000000 4 H 2.168266 2.482328 1.101495 0.000000 5 C 1.337299 2.108105 2.513510 3.326329 0.000000 6 C 2.485053 3.294015 1.337772 2.124693 3.166735 7 H 2.126822 2.450079 3.500010 4.214408 1.096656 8 H 2.799424 3.694037 2.153263 3.127823 3.084645 9 C 3.834056 4.521522 2.446838 2.673598 4.600994 10 O 4.403080 4.940819 2.936223 2.676741 5.323862 11 O 4.803231 5.558564 3.576442 3.999764 5.363471 12 C 6.155007 6.857978 4.832413 5.041561 6.773114 13 H 6.787537 7.529222 5.572353 5.925997 7.279415 14 H 6.407549 6.963408 5.041034 5.093953 7.198964 15 H 6.456864 7.214582 5.092191 5.186030 7.029543 16 C 2.498758 3.484333 3.075048 3.974812 1.478920 17 O 3.134820 4.189201 3.265386 4.249290 2.439335 18 O 3.478485 4.331327 4.173118 4.901003 2.315522 19 C 4.774972 5.708029 5.220389 5.949137 3.676711 20 H 5.461390 6.293873 6.043414 6.694683 4.307478 21 H 5.152606 6.104055 5.592390 6.448715 4.014176 22 H 4.939450 5.941530 5.087640 5.718312 4.059210 6 7 8 9 10 6 C 0.000000 7 H 4.227037 0.000000 8 H 1.101006 4.087629 0.000000 9 C 1.479617 5.674055 2.195401 0.000000 10 O 2.435608 6.377636 3.338852 1.211199 0.000000 11 O 2.322683 6.421312 2.424072 1.376911 2.263189 12 C 3.681071 7.843236 3.875929 2.406560 2.677725 13 H 4.315891 8.320180 4.247518 3.255929 3.725752 14 H 4.034058 8.251342 4.392412 2.682326 2.639645 15 H 4.042479 8.122219 4.341702 2.710997 2.708016 16 C 3.217164 2.164211 2.848487 4.524454 5.374467 17 O 2.890631 3.225887 2.225363 4.034014 5.032461 18 O 4.461724 2.520695 4.176843 5.674365 6.411439 19 C 5.233896 3.931112 4.825677 6.253701 7.018698 20 H 6.202462 4.338913 5.854006 7.241938 7.940947 21 H 5.408227 4.248981 4.790563 6.437306 7.335635 22 H 4.995233 4.539048 4.696915 5.802779 6.478747 11 12 13 14 15 11 O 0.000000 12 C 1.452793 0.000000 13 H 1.999079 1.095196 0.000000 14 H 2.093962 1.094493 1.816427 0.000000 15 H 2.089734 1.094471 1.815324 1.801114 0.000000 16 C 5.031533 6.406394 6.792839 7.035596 6.560829 17 O 4.239688 5.584254 5.837093 6.316781 5.774667 18 O 6.212733 7.519889 7.914267 8.201968 7.537589 19 C 6.573063 7.762132 8.038859 8.582893 7.669974 20 H 7.630668 8.809596 9.111687 9.618905 8.674253 21 H 6.551661 7.747457 7.880404 8.613002 7.748971 22 H 6.106569 7.174719 7.486595 8.031493 6.954748 16 17 18 19 20 16 C 0.000000 17 O 1.209268 0.000000 18 O 1.378882 2.262303 0.000000 19 C 2.409350 2.678671 1.453319 0.000000 20 H 3.256610 3.721690 2.000297 1.095113 0.000000 21 H 2.656485 2.579492 2.097691 1.094918 1.816674 22 H 2.743900 2.774481 2.086528 1.094385 1.815054 21 22 21 H 0.000000 22 H 1.801451 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 -0.984139 2.105656 -0.238641 2 1 0 -1.018014 3.196276 -0.386675 3 6 0 0.322265 1.621959 0.220815 4 1 0 0.769639 2.218785 1.031337 5 6 0 -2.087718 1.380877 -0.451189 6 6 0 0.969796 0.571245 -0.295264 7 1 0 -3.033613 1.850647 -0.746579 8 1 0 0.558556 -0.069416 -1.090656 9 6 0 2.307267 0.191334 0.210807 10 8 0 2.947298 0.664999 1.123499 11 8 0 2.788099 -0.851542 -0.548860 12 6 0 4.097097 -1.367452 -0.186967 13 1 0 4.264652 -2.139486 -0.945480 14 1 0 4.839979 -0.565730 -0.244270 15 1 0 4.056831 -1.786951 0.823116 16 6 0 -2.179115 -0.087867 -0.304080 17 8 0 -1.446974 -0.957905 -0.715583 18 8 0 -3.335484 -0.380010 0.387859 19 6 0 -3.610677 -1.786574 0.628653 20 1 0 -4.613956 -1.760464 1.066859 21 1 0 -3.588002 -2.339935 -0.315869 22 1 0 -2.868237 -2.183134 1.328083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651354 0.4221491 0.3632585 ********************************************************************** 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 -- -1.18619 -1.17739 -1.12520 -1.11938 -1.07573 Alpha occ. eigenvalues -- -1.01967 -0.96911 -0.93445 -0.86725 -0.81361 Alpha occ. eigenvalues -- -0.75098 -0.68809 -0.68288 -0.64340 -0.62416 Alpha occ. eigenvalues -- -0.61690 -0.61099 -0.60487 -0.58216 -0.54980 Alpha occ. eigenvalues -- -0.53628 -0.52808 -0.52658 -0.50923 -0.49677 Alpha occ. eigenvalues -- -0.48042 -0.47216 -0.44098 -0.42221 -0.41478 Alpha occ. eigenvalues -- -0.41330 -0.40141 -0.39114 Alpha virt. eigenvalues -- -0.03608 0.00149 0.03104 0.04601 0.04855 Alpha virt. eigenvalues -- 0.05422 0.10352 0.10936 0.12432 0.12892 Alpha virt. eigenvalues -- 0.13785 0.16017 0.16582 0.16857 0.17450 Alpha virt. eigenvalues -- 0.18608 0.18846 0.18859 0.19097 0.19395 Alpha virt. eigenvalues -- 0.19571 0.19625 0.20473 0.20975 0.21712 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18619 -1.17739 -1.12520 -1.11938 -1.07573 1 1 C 1S 0.04728 0.00331 -0.03920 -0.03583 0.49214 2 1PX -0.01058 0.00787 -0.01154 -0.00861 -0.00265 3 1PY -0.03522 -0.00268 0.01014 0.00699 -0.10314 4 1PZ -0.00238 0.00196 0.00399 -0.00386 0.00944 5 2 H 1S 0.00807 0.00098 -0.01222 -0.01268 0.17333 6 3 C 1S 0.03415 0.05601 -0.04526 -0.06304 0.44851 7 1PX -0.01241 0.03660 0.00560 -0.00688 -0.06230 8 1PY -0.01071 -0.02455 0.00838 0.00536 -0.04457 9 1PZ -0.00855 0.00156 0.00954 -0.00071 -0.07099 10 4 H 1S 0.00828 0.03100 -0.01378 -0.03015 0.15303 11 5 C 1S 0.11330 -0.00254 0.01777 -0.02018 0.40417 12 1PX 0.01771 0.00146 -0.05415 -0.00874 0.12517 13 1PY -0.09351 0.00054 -0.02461 -0.00294 0.03871 14 1PZ 0.00322 0.00016 0.01906 -0.00299 0.03522 15 6 C 1S 0.02922 0.11984 -0.03935 -0.00359 0.33495 16 1PX -0.01376 0.08232 0.01297 0.02967 -0.06772 17 1PY 0.00329 -0.00112 -0.00691 -0.05484 0.09428 18 1PZ 0.00066 0.05196 -0.00149 -0.03377 0.04213 19 7 H 1S 0.02957 -0.00138 0.02360 -0.00605 0.13512 20 8 H 1S 0.02189 0.02674 -0.02354 0.02034 0.12152 21 9 C 1S 0.00868 0.50367 -0.00394 0.06143 0.07971 22 1PX -0.00462 0.18358 0.01345 0.02534 -0.11403 23 1PY 0.00147 0.06194 -0.00435 -0.26369 0.00071 24 1PZ -0.00084 0.18407 0.00414 -0.25466 -0.07734 25 10 O 1S 0.00277 0.63879 0.00865 -0.34485 -0.12226 26 1PX -0.00246 -0.16652 0.00174 0.09077 -0.01245 27 1PY -0.00059 -0.14107 -0.00277 -0.00841 0.01915 28 1PZ -0.00206 -0.25655 -0.00177 0.05186 0.01052 29 11 O 1S 0.00180 0.26769 0.01233 0.75844 0.03438 30 1PX -0.00202 0.02997 0.00617 0.07725 -0.04500 31 1PY 0.00189 0.10307 -0.00094 0.07174 0.03100 32 1PZ 0.00081 0.12727 0.00307 0.12855 0.00159 33 12 C 1S -0.00060 0.10545 0.00787 0.24864 -0.03263 34 1PX -0.00004 -0.06190 -0.00346 -0.15451 0.00175 35 1PY 0.00017 0.05105 0.00182 0.07276 -0.00109 36 1PZ 0.00019 0.01027 -0.00052 -0.03027 0.00019 37 13 H 1S -0.00031 0.02528 0.00277 0.08619 -0.01340 38 14 H 1S -0.00015 0.05024 0.00308 0.08963 -0.01412 39 15 H 1S -0.00014 0.04841 0.00304 0.08966 -0.01390 40 16 C 1S 0.50054 -0.00660 0.07593 -0.00476 0.11093 41 1PX 0.12399 0.00071 -0.31350 0.00496 -0.02543 42 1PY -0.23347 0.00268 0.04178 -0.00948 0.18787 43 1PZ -0.06688 0.00011 0.18160 -0.00402 0.02827 44 17 O 1S 0.64682 -0.00603 -0.33910 0.01342 -0.16439 45 1PX -0.21261 0.00335 0.00674 -0.00089 0.03676 46 1PY 0.23235 -0.00213 -0.09855 0.00128 0.01885 47 1PZ 0.12078 -0.00149 -0.00330 0.00043 -0.01112 48 18 O 1S 0.25525 -0.00639 0.76207 -0.01010 0.01190 49 1PX 0.13204 -0.00231 0.11340 -0.00263 0.03873 50 1PY -0.06017 0.00096 -0.10888 -0.00127 0.07529 51 1PZ -0.07519 0.00143 -0.06084 0.00127 -0.02195 52 19 C 1S 0.10101 -0.00208 0.24816 -0.00116 -0.06683 53 1PX 0.04432 -0.00076 0.04774 -0.00044 -0.00259 54 1PY 0.05684 -0.00133 0.16304 -0.00165 -0.01181 55 1PZ -0.02987 0.00055 -0.03726 0.00028 0.00346 56 20 H 1S 0.02393 -0.00055 0.08573 -0.00034 -0.02715 57 21 H 1S 0.05020 -0.00093 0.08964 -0.00026 -0.02846 58 22 H 1S 0.04502 -0.00084 0.08943 -0.00034 -0.02682 6 7 8 9 10 O O O O O Eigenvalues -- -1.01967 -0.96911 -0.93445 -0.86725 -0.81361 1 1 C 1S -0.18076 0.24806 -0.18545 -0.24461 0.19072 2 1PX 0.17710 0.06991 0.16425 -0.17057 -0.18599 3 1PY 0.03399 0.01816 -0.00172 -0.09585 0.08095 4 1PZ 0.03127 0.01812 0.04300 -0.05591 -0.06775 5 2 H 1S -0.06836 0.11603 -0.08809 -0.15311 0.13797 6 3 C 1S 0.26343 0.19307 0.23435 -0.18997 -0.24848 7 1PX 0.14405 -0.08923 0.10240 0.14245 -0.03934 8 1PY -0.11393 0.06250 -0.07292 -0.16126 0.01225 9 1PZ -0.02734 -0.01455 -0.00729 -0.01569 -0.02431 10 4 H 1S 0.10443 0.07900 0.10113 -0.10603 -0.12555 11 5 C 1S -0.38322 -0.06545 -0.22222 0.25073 0.05984 12 1PX -0.01340 0.12023 -0.06879 -0.10573 0.08750 13 1PY 0.01665 0.14643 -0.11200 -0.13760 0.26632 14 1PZ -0.01724 -0.00017 0.00747 -0.02665 -0.01457 15 6 C 1S 0.43728 -0.09362 0.18591 0.22680 0.05151 16 1PX 0.04485 -0.12591 -0.08380 0.09675 0.17957 17 1PY 0.03889 0.09848 0.11659 -0.07887 -0.16425 18 1PZ 0.05500 0.00572 0.04891 0.00574 -0.03533 19 7 H 1S -0.15768 -0.04766 -0.09324 0.13007 0.05101 20 8 H 1S 0.15135 -0.04585 0.04236 0.10043 0.05236 21 9 C 1S 0.21439 -0.20485 -0.10305 0.14194 0.24614 22 1PX -0.19908 0.08031 -0.06142 -0.14849 -0.09422 23 1PY 0.00536 0.05131 0.10083 0.05834 -0.01086 24 1PZ -0.13137 0.10585 0.06088 -0.03415 -0.07069 25 10 O 1S -0.18136 0.09478 -0.00674 -0.12125 -0.18183 26 1PX -0.04833 0.03492 -0.00414 -0.05574 -0.06208 27 1PY 0.02063 0.01238 0.03309 0.00220 -0.04990 28 1PZ -0.01246 0.03546 0.02997 -0.03281 -0.09060 29 11 O 1S -0.01918 -0.02586 -0.11681 -0.20086 -0.25029 30 1PX -0.16283 0.21957 0.21422 0.03037 -0.06908 31 1PY 0.10994 -0.16500 -0.16825 -0.00715 0.12221 32 1PZ 0.00308 -0.02236 -0.02911 0.01630 0.08307 33 12 C 1S -0.19338 0.33868 0.43055 0.27633 0.21312 34 1PX 0.02845 -0.01510 0.02437 0.09385 0.14924 35 1PY -0.00641 -0.00967 -0.03128 -0.04095 -0.03504 36 1PZ 0.01316 -0.02095 -0.01625 0.02262 0.06707 37 13 H 1S -0.08475 0.15983 0.21212 0.14206 0.10151 38 14 H 1S -0.07877 0.14230 0.18940 0.14280 0.13849 39 15 H 1S -0.07870 0.14275 0.19030 0.14340 0.13750 40 16 C 1S -0.20225 -0.22386 0.06868 0.17923 -0.25507 41 1PX 0.03835 0.10839 -0.08761 0.02487 0.03717 42 1PY -0.17507 -0.10049 -0.04126 0.18444 -0.10272 43 1PZ -0.00972 -0.04256 0.05239 -0.04470 -0.01101 44 17 O 1S 0.10441 0.09770 -0.01661 -0.15093 0.22528 45 1PX 0.01641 0.03012 -0.02091 -0.01155 0.08597 46 1PY -0.04896 -0.04685 0.00294 0.08229 -0.10276 47 1PZ -0.00067 -0.01031 0.01470 -0.00313 -0.04308 48 18 O 1S 0.04665 -0.04669 0.12008 -0.23000 0.23490 49 1PX -0.09001 -0.16663 0.11649 0.01082 -0.14334 50 1PY -0.15607 -0.24821 0.16379 -0.02948 -0.04529 51 1PZ 0.06302 0.11666 -0.07761 -0.01322 0.08832 52 19 C 1S 0.19705 0.40528 -0.35698 0.30600 -0.19075 53 1PX -0.00187 -0.02106 0.02708 -0.02729 -0.00341 54 1PY 0.03635 0.01800 0.02647 -0.11937 0.15925 55 1PZ -0.00082 0.01218 -0.01727 0.02086 -0.00698 56 20 H 1S 0.08749 0.19255 -0.17654 0.15775 -0.08820 57 21 H 1S 0.07835 0.16982 -0.15835 0.16091 -0.12898 58 22 H 1S 0.07946 0.17345 -0.16097 0.16003 -0.12446 11 12 13 14 15 O O O O O Eigenvalues -- -0.75098 -0.68809 -0.68288 -0.64340 -0.62416 1 1 C 1S 0.14147 0.19051 0.00172 0.06815 -0.04620 2 1PX 0.18864 -0.02869 -0.15900 -0.05056 -0.14384 3 1PY 0.13320 0.09335 0.24360 -0.04961 -0.21971 4 1PZ 0.08920 -0.06541 -0.03325 0.01297 0.04094 5 2 H 1S 0.13453 0.15202 0.15936 0.00133 -0.17097 6 3 C 1S 0.09450 -0.22461 -0.00095 -0.08908 0.02312 7 1PX -0.12014 -0.12970 0.22341 -0.02184 0.02466 8 1PY 0.24804 -0.11369 0.07246 0.04866 -0.15091 9 1PZ 0.10081 -0.21940 0.15179 0.07798 0.01195 10 4 H 1S 0.13281 -0.26947 0.14999 0.00576 -0.03303 11 5 C 1S -0.19195 -0.18059 0.07503 -0.06664 0.05702 12 1PX 0.02733 0.17950 -0.21725 0.26465 0.11724 13 1PY -0.06697 0.11695 0.25537 -0.09688 0.09182 14 1PZ 0.05348 0.04541 -0.05444 0.07446 0.13942 15 6 C 1S -0.23805 0.22799 -0.00522 -0.05906 -0.03021 16 1PX 0.14616 -0.05328 0.21660 0.20502 -0.10159 17 1PY -0.00964 -0.18238 0.07992 -0.04329 0.08826 18 1PZ 0.06086 -0.20938 0.17386 0.13024 0.10579 19 7 H 1S -0.12666 -0.15853 0.22396 -0.21829 -0.03676 20 8 H 1S -0.16762 0.25443 -0.15548 -0.11451 -0.06832 21 9 C 1S 0.21798 -0.07607 0.04153 0.11713 0.02404 22 1PX 0.07247 -0.09044 -0.19050 -0.18836 0.07504 23 1PY -0.09064 0.02037 0.19158 0.18299 -0.02998 24 1PZ -0.05470 -0.02917 0.04395 0.08770 0.11607 25 10 O 1S -0.23127 0.19406 -0.06468 -0.15188 -0.16865 26 1PX -0.03537 0.05747 -0.17354 -0.26322 -0.07774 27 1PY -0.11073 0.07215 0.11787 0.06129 -0.13648 28 1PZ -0.14301 0.12098 -0.01298 -0.09169 -0.10771 29 11 O 1S -0.20907 0.05733 0.12382 0.08008 -0.05689 30 1PX -0.09842 -0.03504 0.10563 0.10349 0.13781 31 1PY 0.22896 -0.09058 -0.20100 -0.21731 -0.04144 32 1PZ 0.16671 -0.10975 -0.15518 -0.13409 0.15054 33 12 C 1S 0.09611 0.01250 -0.03091 -0.02047 -0.03947 34 1PX 0.14731 -0.00337 -0.12437 -0.13580 -0.12395 35 1PY 0.01156 -0.05037 -0.04387 -0.07774 0.06489 36 1PZ 0.11172 -0.05085 -0.13945 -0.15996 0.05403 37 13 H 1S 0.01051 0.04996 0.05032 0.08128 -0.08843 38 14 H 1S 0.10466 -0.01458 -0.08366 -0.10169 -0.04788 39 15 H 1S 0.09933 -0.00916 -0.08212 -0.08329 -0.00302 40 16 C 1S 0.16085 0.04939 -0.07201 0.11447 -0.09288 41 1PX -0.09564 -0.08944 -0.20365 0.23669 0.03594 42 1PY -0.09301 -0.20752 -0.15674 0.00442 -0.01706 43 1PZ 0.07187 0.15608 0.01114 0.02451 0.34857 44 17 O 1S -0.17003 -0.13175 0.11006 -0.26386 0.17657 45 1PX -0.15854 -0.10061 -0.11231 -0.07240 0.21736 46 1PY 0.02559 -0.03253 -0.20726 0.28487 -0.22943 47 1PZ 0.08867 0.14768 -0.02718 0.16446 0.21486 48 18 O 1S -0.18584 -0.13992 -0.09354 0.00536 -0.01051 49 1PX 0.23375 0.30918 0.14016 -0.04773 0.30259 50 1PY 0.04602 -0.00221 0.05848 -0.20363 0.12289 51 1PZ -0.13121 -0.11617 -0.16894 0.19776 0.23843 52 19 C 1S 0.07215 0.01608 0.02380 -0.05093 0.02182 53 1PX 0.05781 0.13812 0.05665 0.02465 0.20173 54 1PY -0.15358 -0.13605 -0.13637 0.20555 -0.12582 55 1PZ -0.02229 -0.04099 -0.06914 0.07567 0.20629 56 20 H 1S -0.00258 -0.08191 -0.03833 -0.01966 -0.05661 57 21 H 1S 0.09131 0.07244 0.09445 -0.13684 -0.05897 58 22 H 1S 0.08123 0.07893 0.03950 -0.03417 0.21650 16 17 18 19 20 O O O O O Eigenvalues -- -0.61690 -0.61099 -0.60487 -0.58216 -0.54980 1 1 C 1S 0.02542 -0.00502 0.09433 -0.00396 -0.03899 2 1PX 0.12236 -0.00312 0.16671 0.10150 0.25616 3 1PY 0.08889 0.00590 0.01333 0.43921 -0.07205 4 1PZ 0.12095 -0.00779 -0.00249 -0.08625 0.06548 5 2 H 1S 0.06160 0.00197 0.05335 0.31114 -0.08419 6 3 C 1S -0.01054 -0.00661 -0.08346 -0.03697 0.04662 7 1PX -0.09652 0.03970 -0.18667 0.09777 -0.22070 8 1PY 0.21396 0.03846 -0.00949 0.03064 0.14355 9 1PZ 0.13846 -0.04520 -0.17336 -0.10007 -0.04081 10 4 H 1S 0.11517 -0.00033 -0.17817 -0.02726 -0.00238 11 5 C 1S -0.03316 0.00510 -0.09470 -0.04726 0.08299 12 1PX -0.05517 0.00523 0.05489 -0.31968 -0.23185 13 1PY -0.16974 -0.01311 -0.16320 0.00076 -0.09942 14 1PZ 0.10556 0.01900 0.00907 -0.12360 -0.09593 15 6 C 1S -0.03414 -0.00261 0.02179 0.09850 -0.03068 16 1PX 0.16525 0.06618 -0.02696 -0.07445 -0.05045 17 1PY -0.19896 0.09033 -0.06022 0.00762 -0.14683 18 1PZ -0.03863 -0.08704 -0.09399 -0.12544 -0.17489 19 7 H 1S -0.04787 -0.00772 -0.12096 0.18231 0.17089 20 8 H 1S 0.05440 -0.00805 0.08190 0.11680 0.14237 21 9 C 1S 0.00868 -0.00187 0.09339 -0.02770 0.04748 22 1PX -0.19463 0.17439 0.03908 0.06856 0.05550 23 1PY -0.00610 0.27670 0.12398 -0.02149 0.01101 24 1PZ -0.05160 -0.27369 0.12222 0.05022 0.05432 25 10 O 1S 0.17509 0.00792 -0.25432 -0.05510 -0.09655 26 1PX -0.02538 0.17203 -0.19522 0.02737 -0.09694 27 1PY 0.12226 0.26472 -0.09808 -0.09181 -0.09085 28 1PZ 0.18532 -0.24428 -0.25837 -0.04453 -0.14810 29 11 O 1S 0.09690 0.00485 -0.04995 -0.07601 0.00526 30 1PX -0.25162 0.21613 0.27582 0.17271 -0.04397 31 1PY -0.07778 0.35176 -0.12520 -0.04540 -0.05119 32 1PZ -0.15046 -0.34525 0.01242 0.15373 -0.09048 33 12 C 1S 0.05213 0.00288 -0.04842 -0.02922 -0.00180 34 1PX 0.10912 0.19775 -0.20281 -0.15176 0.00505 35 1PY -0.19596 0.27702 0.05933 0.09835 -0.15464 36 1PZ -0.04931 -0.27491 -0.11743 0.09135 -0.17388 37 13 H 1S 0.15323 0.01819 -0.02131 -0.12326 0.16369 38 14 H 1S -0.01449 0.23253 -0.08592 -0.04096 -0.07006 39 15 H 1S 0.04603 -0.23897 -0.10910 0.01794 -0.07038 40 16 C 1S 0.00930 0.00129 0.00320 0.07454 -0.03655 41 1PX 0.04573 0.03623 -0.11058 0.09818 -0.03931 42 1PY 0.19927 0.02350 0.13526 0.00530 0.08867 43 1PZ 0.13780 0.06671 -0.09065 0.00524 -0.07620 44 17 O 1S 0.19199 0.02198 0.14901 -0.10547 0.07163 45 1PX 0.27223 0.05324 0.10905 -0.01418 0.08187 46 1PY -0.05775 -0.00660 -0.06404 0.20185 -0.10328 47 1PZ 0.00128 0.04830 -0.20793 0.08492 -0.15904 48 18 O 1S 0.09998 0.01090 0.09133 0.01550 -0.09225 49 1PX 0.02243 0.04557 -0.12236 0.02179 0.09911 50 1PY 0.31556 0.03704 0.29183 0.03801 -0.33044 51 1PZ 0.19326 0.09823 -0.17841 0.25728 0.03670 52 19 C 1S 0.05660 0.00536 0.04983 0.00092 -0.01187 53 1PX -0.07992 0.02912 -0.21667 0.01090 0.42126 54 1PY -0.14001 -0.00965 -0.18458 0.07310 0.13726 55 1PZ 0.23697 0.09174 -0.07403 0.33037 -0.03977 56 20 H 1S 0.14067 0.00967 0.13802 0.08638 -0.29415 57 21 H 1S -0.05725 -0.04540 0.12894 -0.21745 -0.02835 58 22 H 1S 0.12879 0.05684 -0.05562 0.13039 0.13717 21 22 23 24 25 O O O O O Eigenvalues -- -0.53628 -0.52808 -0.52658 -0.50923 -0.49677 1 1 C 1S -0.02998 0.02277 -0.04819 0.01747 -0.04099 2 1PX -0.03386 -0.01360 0.02208 -0.01843 -0.28234 3 1PY 0.07527 -0.00810 0.04684 0.27886 0.05449 4 1PZ 0.14317 -0.04083 0.03931 -0.18582 -0.01320 5 2 H 1S 0.02910 0.01146 0.00402 0.24531 0.02860 6 3 C 1S -0.02214 -0.03684 0.02989 -0.04050 0.00818 7 1PX -0.01192 0.06385 0.01985 0.20127 0.23422 8 1PY 0.17158 0.09773 0.02134 -0.14920 0.06382 9 1PZ 0.26013 -0.01749 -0.04727 -0.15843 0.28351 10 4 H 1S 0.19492 0.03004 0.00559 -0.11166 0.26170 11 5 C 1S 0.02672 0.00155 0.02775 -0.04273 -0.03463 12 1PX -0.05151 0.12886 -0.15669 0.05368 0.19457 13 1PY -0.05571 -0.11763 0.06577 -0.19288 0.08627 14 1PZ 0.12173 0.00058 0.04323 -0.06051 0.05095 15 6 C 1S 0.07360 0.01537 -0.01502 -0.03844 0.05450 16 1PX 0.05862 0.17718 -0.08048 -0.03379 -0.10733 17 1PY -0.29227 0.05202 0.06031 0.26177 -0.11792 18 1PZ -0.09328 -0.06406 -0.12184 0.16046 -0.13050 19 7 H 1S 0.00457 -0.11680 0.12487 -0.10912 -0.12930 20 8 H 1S 0.19190 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0.01431 0.02093 0.01580 -0.00753 0.34535 58 22 H 1S 0.00240 0.00007 0.00223 0.02144 -0.19031 51 52 53 54 55 V V V V V Eigenvalues -- 0.18859 0.19097 0.19395 0.19571 0.19625 1 1 C 1S -0.06660 -0.13020 -0.00117 0.13074 -0.03018 2 1PX -0.00038 0.04813 -0.00048 -0.23857 0.06626 3 1PY -0.01579 -0.07291 0.00184 0.08291 -0.05775 4 1PZ -0.00033 0.02272 0.00036 -0.07325 0.01643 5 2 H 1S 0.05291 0.14508 -0.00083 -0.16766 0.06997 6 3 C 1S -0.13562 -0.18455 -0.00206 0.26709 -0.08253 7 1PX -0.11928 -0.13543 -0.00262 0.07328 -0.00572 8 1PY 0.04198 0.06402 -0.00231 0.01865 0.05077 9 1PZ -0.04475 -0.03907 -0.00519 0.04643 0.04114 10 4 H 1S 0.15329 0.17669 0.00682 -0.25033 0.01105 11 5 C 1S -0.06582 -0.02541 -0.00140 -0.39018 0.09849 12 1PX 0.11545 0.11905 0.00331 0.21462 -0.07640 13 1PY -0.02024 0.04767 -0.00066 -0.23189 0.06536 14 1PZ 0.03637 0.01110 0.00051 0.06915 -0.02058 15 6 C 1S 0.12632 0.16412 -0.00053 -0.13722 0.07331 16 1PX -0.03044 -0.05229 0.00021 0.06063 -0.06616 17 1PY 0.05924 0.08272 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1PY 1.06802 4 1PZ 0.91015 5 2 H 1S 0.83911 6 3 C 1S 1.11349 7 1PX 0.97240 8 1PY 0.98670 9 1PZ 1.00903 10 4 H 1S 0.82560 11 5 C 1S 1.12178 12 1PX 1.08467 13 1PY 1.01157 14 1PZ 1.08842 15 6 C 1S 1.13063 16 1PX 1.00588 17 1PY 1.03876 18 1PZ 1.09690 19 7 H 1S 0.80381 20 8 H 1S 0.77779 21 9 C 1S 1.08908 22 1PX 0.82463 23 1PY 0.72255 24 1PZ 0.73875 25 10 O 1S 1.85279 26 1PX 1.63601 27 1PY 1.62470 28 1PZ 1.40474 29 11 O 1S 1.84969 30 1PX 1.40777 31 1PY 1.54318 32 1PZ 1.61709 33 12 C 1S 1.10453 34 1PX 0.84426 35 1PY 1.09077 36 1PZ 1.13839 37 13 H 1S 0.84218 38 14 H 1S 0.85167 39 15 H 1S 0.85186 40 16 C 1S 1.08629 41 1PX 0.72733 42 1PY 0.85475 43 1PZ 0.69174 44 17 O 1S 1.85219 45 1PX 1.55280 46 1PY 1.55781 47 1PZ 1.54551 48 18 O 1S 1.85019 49 1PX 1.50685 50 1PY 1.35913 51 1PZ 1.71270 52 19 C 1S 1.10496 53 1PX 1.12786 54 1PY 0.80295 55 1PZ 1.14144 56 20 H 1S 0.84223 57 21 H 1S 0.84902 58 22 H 1S 0.85176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.041309 0.000000 0.000000 0.000000 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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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.803813 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.777788 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.375012 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.518245 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.417725 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177947 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842183 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851675 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851863 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.360113 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.508297 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.428867 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 C 0.000000 0.000000 0.000000 0.000000 7 H 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 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.177215 0.000000 0.000000 0.000000 20 H 0.000000 0.842230 0.000000 0.000000 21 H 0.000000 0.000000 0.849015 0.000000 22 H 0.000000 0.000000 0.000000 0.851765 Mulliken charges: 1 1 C -0.041309 2 H 0.160895 3 C -0.081628 4 H 0.174404 5 C -0.306436 6 C -0.272174 7 H 0.196187 8 H 0.222212 9 C 0.624988 10 O -0.518245 11 O -0.417725 12 C -0.177947 13 H 0.157817 14 H 0.148325 15 H 0.148137 16 C 0.639887 17 O -0.508297 18 O -0.428867 19 C -0.177215 20 H 0.157770 21 H 0.150985 22 H 0.148235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119586 3 C 0.092776 5 C -0.110249 6 C -0.049963 9 C 0.624988 10 O -0.518245 11 O -0.417725 12 C 0.276333 16 C 0.639887 17 O -0.508297 18 O -0.428867 19 C 0.279775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7610 Y= 0.4602 Z= -0.4004 Tot= 1.8637 N-N= 4.030215045797D+02 E-N=-7.219836638062D+02 KE=-3.915829735711D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186190 -0.975609 2 O -1.177389 -0.969947 3 O -1.125198 -0.912211 4 O -1.119376 -0.912040 5 O -1.075728 -1.049865 6 O -1.019672 -0.972843 7 O -0.969109 -0.905905 8 O -0.934452 -0.894213 9 O -0.867250 -0.833757 10 O -0.813607 -0.739932 11 O -0.750976 -0.660686 12 O -0.688089 -0.636677 13 O -0.682879 -0.597647 14 O -0.643404 -0.532819 15 O -0.624158 -0.512609 16 O -0.616896 -0.501952 17 O -0.610986 -0.505235 18 O -0.604865 -0.489741 19 O -0.582156 -0.526364 20 O -0.549799 -0.482161 21 O -0.536276 -0.478167 22 O -0.528080 -0.464672 23 O -0.526584 -0.454895 24 O -0.509230 -0.465808 25 O -0.496769 -0.451102 26 O -0.480418 -0.389966 27 O -0.472157 -0.387838 28 O -0.440984 -0.420284 29 O -0.422211 -0.281675 30 O -0.414782 -0.278712 31 O -0.413296 -0.264027 32 O -0.401408 -0.258322 33 O -0.391138 -0.371467 34 V -0.036079 -0.290323 35 V 0.001495 -0.249684 36 V 0.031041 -0.207264 37 V 0.046005 -0.196265 38 V 0.048555 -0.190392 39 V 0.054215 -0.216360 40 V 0.103522 -0.177671 41 V 0.109365 -0.173299 42 V 0.124324 -0.110074 43 V 0.128919 -0.118755 44 V 0.137853 -0.163579 45 V 0.160165 -0.103830 46 V 0.165821 -0.180863 47 V 0.168569 -0.121446 48 V 0.174505 -0.183244 49 V 0.186083 -0.223893 50 V 0.188458 -0.239737 51 V 0.188586 -0.243811 52 V 0.190974 -0.224187 53 V 0.193949 -0.242324 54 V 0.195705 -0.241454 55 V 0.196251 -0.224999 56 V 0.204733 -0.262020 57 V 0.209748 -0.265080 58 V 0.217121 -0.248838 Total kinetic energy from orbitals=-3.915829735711D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C8H10O4|JH6415|09-Feb-201 8|0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint||Title Card Required||0,1|C,-0.9332864019,0.2674757749 ,-0.1626377491|H,-0.6300761817,1.3235727064,-0.2350058826|C,-2.2976245 235,0.0205502255,-0.6415581725|H,-2.5416084916,0.5135818599,-1.5958547 588|C,-0.0608748312,-0.6346161439,0.2994200699|C,-3.2135125105,-0.7053 763819,0.0094511324|H,0.9590293106,-0.350943184,0.5857425498|H,-3.0148 946605,-1.2345790742,0.9542845777|C,-4.5793861227,-0.8569694361,-0.538 8881241|O,-5.0361901827,-0.4569459713,-1.5868935556|O,-5.3432188525,-1 .5616832416,0.3643397842|C,-6.7226499724,-1.8170063164,-0.0132662786|H ,-7.1149389611,-2.3405141836,0.8650859756|H,-7.2392037058,-0.868837814 5,-0.1923319621|H,-6.744794499,-2.445532277,-0.9089957634|C,-0.3391928 372,-2.0780626216,0.4612980137|O,-1.2861912916,-2.6358986015,0.9656218 292|O,0.7349641699,-2.7824067807,-0.0401028018|C,0.6542436837,-4.23148 26641,0.0360517287|H,1.64992969,-4.5424752429,-0.2973644248|H,0.449106 4073,-4.5418050396,1.0658400502|H,-0.1322703358,-4.5832862916,-0.63871 42379||Version=EM64W-G09RevD.01|State=1-A|HF=-0.2249855|RMSD=4.899e-00 9|RMSF=1.859e-006|Dipole=0.7082637,0.0406366,0.1852796|PG=C01 [X(C8H10 O4)]||@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 16:57:52 2018. 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=1,24=100,25=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=3,18=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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Product Optimised.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9332864019,0.2674757749,-0.1626377491 H,0,-0.6300761817,1.3235727064,-0.2350058826 C,0,-2.2976245235,0.0205502255,-0.6415581725 H,0,-2.5416084916,0.5135818599,-1.5958547588 C,0,-0.0608748312,-0.6346161439,0.2994200699 C,0,-3.2135125105,-0.7053763819,0.0094511324 H,0,0.9590293106,-0.350943184,0.5857425498 H,0,-3.0148946605,-1.2345790742,0.9542845777 C,0,-4.5793861227,-0.8569694361,-0.5388881241 O,0,-5.0361901827,-0.4569459713,-1.5868935556 O,0,-5.3432188525,-1.5616832416,0.3643397842 C,0,-6.7226499724,-1.8170063164,-0.0132662786 H,0,-7.1149389611,-2.3405141836,0.8650859756 H,0,-7.2392037058,-0.8688378145,-0.1923319621 H,0,-6.744794499,-2.445532277,-0.9089957634 C,0,-0.3391928372,-2.0780626216,0.4612980137 O,0,-1.2861912916,-2.6358986015,0.9656218292 O,0,0.7349641699,-2.7824067807,-0.0401028018 C,0,0.6542436837,-4.2314826641,0.0360517287 H,0,1.64992969,-4.5424752429,-0.2973644248 H,0,0.4491064073,-4.5418050396,1.0658400502 H,0,-0.1322703358,-4.5832862916,-0.6387142379 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1011 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4669 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3373 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1015 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.3378 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0967 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4789 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.101 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.4796 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.2112 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3769 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.4528 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0952 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0945 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(16,17) 1.2093 calculate D2E/DX2 analytically ! ! R17 R(16,18) 1.3789 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4533 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0951 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.0944 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3346 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.3432 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 127.3021 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.4267 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 124.6971 calculate D2E/DX2 analytically ! ! A6 A(4,3,6) 120.8534 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 121.4954 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 124.9899 calculate D2E/DX2 analytically ! ! A9 A(7,5,16) 113.5099 calculate D2E/DX2 analytically ! ! A10 A(3,6,8) 123.7055 calculate D2E/DX2 analytically ! ! A11 A(3,6,9) 120.4813 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 115.8051 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 129.4186 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 108.7495 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 121.8306 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 116.4988 calculate D2E/DX2 analytically ! ! A17 A(11,12,13) 102.454 calculate D2E/DX2 analytically ! ! A18 A(11,12,14) 109.7793 calculate D2E/DX2 analytically ! ! A19 A(11,12,15) 109.4423 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 112.1023 calculate D2E/DX2 analytically ! ! A21 A(13,12,15) 112.0008 calculate D2E/DX2 analytically ! ! A22 A(14,12,15) 110.7353 calculate D2E/DX2 analytically ! ! A23 A(5,16,17) 130.0353 calculate D2E/DX2 analytically ! ! A24 A(5,16,18) 108.189 calculate D2E/DX2 analytically ! ! A25 A(17,16,18) 121.7401 calculate D2E/DX2 analytically ! ! A26 A(16,18,19) 116.551 calculate D2E/DX2 analytically ! ! A27 A(18,19,20) 102.5153 calculate D2E/DX2 analytically ! ! A28 A(18,19,21) 110.016 calculate D2E/DX2 analytically ! ! A29 A(18,19,22) 109.1555 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 112.0988 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 111.9885 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 110.7406 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 45.205 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) -133.0635 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -133.1338 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,6) 48.5977 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) -1.496 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,16) 179.3476 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,7) 176.7542 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,16) -2.4022 calculate D2E/DX2 analytically ! ! D9 D(1,3,6,8) -3.1441 calculate D2E/DX2 analytically ! ! D10 D(1,3,6,9) 177.9326 calculate D2E/DX2 analytically ! ! D11 D(4,3,6,8) 178.6923 calculate D2E/DX2 analytically ! ! D12 D(4,3,6,9) -0.231 calculate D2E/DX2 analytically ! ! D13 D(1,5,16,17) -47.4128 calculate D2E/DX2 analytically ! ! D14 D(1,5,16,18) 134.7693 calculate D2E/DX2 analytically ! ! D15 D(7,5,16,17) 133.3716 calculate D2E/DX2 analytically ! ! D16 D(7,5,16,18) -44.4463 calculate D2E/DX2 analytically ! ! D17 D(3,6,9,10) 3.9555 calculate D2E/DX2 analytically ! ! D18 D(3,6,9,11) -175.641 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,10) -175.0496 calculate D2E/DX2 analytically ! ! D20 D(8,6,9,11) 5.3539 calculate D2E/DX2 analytically ! ! D21 D(6,9,11,12) -179.5488 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,12) 0.8181 calculate D2E/DX2 analytically ! ! D23 D(9,11,12,13) -177.7802 calculate D2E/DX2 analytically ! ! D24 D(9,11,12,14) -58.5114 calculate D2E/DX2 analytically ! ! D25 D(9,11,12,15) 63.2202 calculate D2E/DX2 analytically ! ! D26 D(5,16,18,19) 179.6445 calculate D2E/DX2 analytically ! ! D27 D(17,16,18,19) 1.6089 calculate D2E/DX2 analytically ! ! D28 D(16,18,19,20) -173.2259 calculate D2E/DX2 analytically ! ! D29 D(16,18,19,21) -53.8197 calculate D2E/DX2 analytically ! ! D30 D(16,18,19,22) 67.8847 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933286 0.267476 -0.162638 2 1 0 -0.630076 1.323573 -0.235006 3 6 0 -2.297625 0.020550 -0.641558 4 1 0 -2.541608 0.513582 -1.595855 5 6 0 -0.060875 -0.634616 0.299420 6 6 0 -3.213513 -0.705376 0.009451 7 1 0 0.959029 -0.350943 0.585743 8 1 0 -3.014895 -1.234579 0.954285 9 6 0 -4.579386 -0.856969 -0.538888 10 8 0 -5.036190 -0.456946 -1.586894 11 8 0 -5.343219 -1.561683 0.364340 12 6 0 -6.722650 -1.817006 -0.013266 13 1 0 -7.114939 -2.340514 0.865086 14 1 0 -7.239204 -0.868838 -0.192332 15 1 0 -6.744794 -2.445532 -0.908996 16 6 0 -0.339193 -2.078063 0.461298 17 8 0 -1.286191 -2.635899 0.965622 18 8 0 0.734964 -2.782407 -0.040103 19 6 0 0.654244 -4.231483 0.036052 20 1 0 1.649930 -4.542475 -0.297364 21 1 0 0.449106 -4.541805 1.065840 22 1 0 -0.132270 -4.583286 -0.638714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101142 0.000000 3 C 1.466886 2.154964 0.000000 4 H 2.168266 2.482328 1.101495 0.000000 5 C 1.337299 2.108105 2.513510 3.326329 0.000000 6 C 2.485053 3.294015 1.337772 2.124693 3.166735 7 H 2.126822 2.450079 3.500010 4.214408 1.096656 8 H 2.799424 3.694037 2.153263 3.127823 3.084645 9 C 3.834056 4.521522 2.446838 2.673598 4.600994 10 O 4.403080 4.940819 2.936223 2.676741 5.323862 11 O 4.803231 5.558564 3.576442 3.999764 5.363471 12 C 6.155007 6.857978 4.832413 5.041561 6.773114 13 H 6.787537 7.529222 5.572353 5.925997 7.279415 14 H 6.407549 6.963408 5.041034 5.093953 7.198964 15 H 6.456864 7.214582 5.092191 5.186030 7.029543 16 C 2.498758 3.484333 3.075048 3.974812 1.478920 17 O 3.134820 4.189201 3.265386 4.249290 2.439335 18 O 3.478485 4.331327 4.173118 4.901003 2.315522 19 C 4.774972 5.708029 5.220389 5.949137 3.676711 20 H 5.461390 6.293873 6.043414 6.694683 4.307478 21 H 5.152606 6.104055 5.592390 6.448715 4.014176 22 H 4.939450 5.941530 5.087640 5.718312 4.059210 6 7 8 9 10 6 C 0.000000 7 H 4.227037 0.000000 8 H 1.101006 4.087629 0.000000 9 C 1.479617 5.674055 2.195401 0.000000 10 O 2.435608 6.377636 3.338852 1.211199 0.000000 11 O 2.322683 6.421312 2.424072 1.376911 2.263189 12 C 3.681071 7.843236 3.875929 2.406560 2.677725 13 H 4.315891 8.320180 4.247518 3.255929 3.725752 14 H 4.034058 8.251342 4.392412 2.682326 2.639645 15 H 4.042479 8.122219 4.341702 2.710997 2.708016 16 C 3.217164 2.164211 2.848487 4.524454 5.374467 17 O 2.890631 3.225887 2.225363 4.034014 5.032461 18 O 4.461724 2.520695 4.176843 5.674365 6.411439 19 C 5.233896 3.931112 4.825677 6.253701 7.018698 20 H 6.202462 4.338913 5.854006 7.241938 7.940947 21 H 5.408227 4.248981 4.790563 6.437306 7.335635 22 H 4.995233 4.539048 4.696915 5.802779 6.478747 11 12 13 14 15 11 O 0.000000 12 C 1.452793 0.000000 13 H 1.999079 1.095196 0.000000 14 H 2.093962 1.094493 1.816427 0.000000 15 H 2.089734 1.094471 1.815324 1.801114 0.000000 16 C 5.031533 6.406394 6.792839 7.035596 6.560829 17 O 4.239688 5.584254 5.837093 6.316781 5.774667 18 O 6.212733 7.519889 7.914267 8.201968 7.537589 19 C 6.573063 7.762132 8.038859 8.582893 7.669974 20 H 7.630668 8.809596 9.111687 9.618905 8.674253 21 H 6.551661 7.747457 7.880404 8.613002 7.748971 22 H 6.106569 7.174719 7.486595 8.031493 6.954748 16 17 18 19 20 16 C 0.000000 17 O 1.209268 0.000000 18 O 1.378882 2.262303 0.000000 19 C 2.409350 2.678671 1.453319 0.000000 20 H 3.256610 3.721690 2.000297 1.095113 0.000000 21 H 2.656485 2.579492 2.097691 1.094918 1.816674 22 H 2.743900 2.774481 2.086528 1.094385 1.815054 21 22 21 H 0.000000 22 H 1.801451 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 -0.984139 2.105656 -0.238641 2 1 0 -1.018014 3.196276 -0.386675 3 6 0 0.322265 1.621959 0.220815 4 1 0 0.769639 2.218785 1.031337 5 6 0 -2.087718 1.380877 -0.451189 6 6 0 0.969796 0.571245 -0.295264 7 1 0 -3.033613 1.850647 -0.746579 8 1 0 0.558556 -0.069416 -1.090656 9 6 0 2.307267 0.191334 0.210807 10 8 0 2.947298 0.664999 1.123499 11 8 0 2.788099 -0.851542 -0.548860 12 6 0 4.097097 -1.367452 -0.186967 13 1 0 4.264652 -2.139486 -0.945480 14 1 0 4.839979 -0.565730 -0.244270 15 1 0 4.056831 -1.786951 0.823116 16 6 0 -2.179115 -0.087867 -0.304080 17 8 0 -1.446974 -0.957905 -0.715583 18 8 0 -3.335484 -0.380010 0.387859 19 6 0 -3.610677 -1.786574 0.628653 20 1 0 -4.613956 -1.760464 1.066859 21 1 0 -3.588002 -2.339935 -0.315869 22 1 0 -2.868237 -2.183134 1.328083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651354 0.4221491 0.3632585 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.859752974380 3.979113305316 -0.450965607105 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -1.923767675803 6.040087039105 -0.730709488033 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 0.608993523313 3.065057668459 0.417280615539 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 1.454407299001 4.192896261375 1.948944470424 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -3.945216055011 2.609479187613 -0.852622860748 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 1.832649514768 1.079496241808 -0.557967369285 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -5.732697355447 3.497215974067 -1.410829205188 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.055517306272 -0.131178129744 -2.061041118033 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 4.360102213086 0.361568238820 0.398367881214 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O10 Shell 10 SP 6 bf 25 - 28 5.569585335108 1.256665383332 2.123105104256 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 5.268743079511 -1.609180899916 -1.037194545452 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 7.742391495150 -2.584109434105 -0.353315679385 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 8.059024384854 -4.043041843351 -1.786698818620 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 9.146234985621 -1.069073993006 -0.461602488481 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 7.666299277638 -3.376847337597 1.555462938932 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 40 - 43 -4.117929877337 -0.166044786570 -0.574628643613 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 44 - 47 -2.734384667497 -1.810177306470 -1.352256205128 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O18 Shell 18 SP 6 bf 48 - 51 -6.303151085963 -0.718113950023 0.732946719543 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 52 - 55 -6.823191579091 -3.376134924553 1.187982798151 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -8.719113232301 -3.326794865395 2.016070666284 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -6.780341125559 -4.421836817006 -0.596905318585 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -5.420182716538 -4.125525084562 2.509712966947 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 403.0215045797 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Further Work - Electrocyclic\Electrocyclic Product Optimised.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) = -0.224985480768 A.U. after 2 cycles NFock= 1 Conv=0.88D-09 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=2.15D-01 Max=3.65D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=4.34D-02 Max=4.08D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.01D-02 Max=8.89D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=1.75D-03 Max=8.12D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=3.49D-04 Max=1.98D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=6.79D-05 Max=4.25D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 68 RMS=1.26D-05 Max=1.14D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=2.08D-06 Max=1.44D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 16 RMS=2.97D-07 Max=2.24D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=3.06D-08 Max=1.46D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=3.56D-09 Max=2.10D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.79 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 -- -1.18619 -1.17739 -1.12520 -1.11938 -1.07573 Alpha occ. eigenvalues -- -1.01967 -0.96911 -0.93445 -0.86725 -0.81361 Alpha occ. eigenvalues -- -0.75098 -0.68809 -0.68288 -0.64340 -0.62416 Alpha occ. eigenvalues -- -0.61690 -0.61099 -0.60487 -0.58216 -0.54980 Alpha occ. eigenvalues -- -0.53628 -0.52808 -0.52658 -0.50923 -0.49677 Alpha occ. eigenvalues -- -0.48042 -0.47216 -0.44098 -0.42221 -0.41478 Alpha occ. eigenvalues -- -0.41330 -0.40141 -0.39114 Alpha virt. eigenvalues -- -0.03608 0.00149 0.03104 0.04601 0.04855 Alpha virt. eigenvalues -- 0.05422 0.10352 0.10936 0.12432 0.12892 Alpha virt. eigenvalues -- 0.13785 0.16017 0.16582 0.16857 0.17450 Alpha virt. eigenvalues -- 0.18608 0.18846 0.18859 0.19097 0.19395 Alpha virt. eigenvalues -- 0.19571 0.19625 0.20473 0.20975 0.21712 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18619 -1.17739 -1.12520 -1.11938 -1.07573 1 1 C 1S 0.04728 0.00331 -0.03920 -0.03583 0.49214 2 1PX -0.01058 0.00787 -0.01154 -0.00861 -0.00265 3 1PY -0.03522 -0.00268 0.01014 0.00699 -0.10314 4 1PZ -0.00238 0.00196 0.00399 -0.00386 0.00944 5 2 H 1S 0.00807 0.00098 -0.01222 -0.01268 0.17333 6 3 C 1S 0.03415 0.05601 -0.04526 -0.06304 0.44851 7 1PX -0.01241 0.03660 0.00560 -0.00688 -0.06230 8 1PY -0.01071 -0.02455 0.00838 0.00536 -0.04457 9 1PZ -0.00855 0.00156 0.00954 -0.00071 -0.07099 10 4 H 1S 0.00828 0.03100 -0.01378 -0.03015 0.15303 11 5 C 1S 0.11330 -0.00254 0.01777 -0.02018 0.40417 12 1PX 0.01771 0.00146 -0.05415 -0.00874 0.12517 13 1PY -0.09351 0.00054 -0.02461 -0.00294 0.03871 14 1PZ 0.00322 0.00016 0.01906 -0.00299 0.03522 15 6 C 1S 0.02922 0.11984 -0.03935 -0.00359 0.33495 16 1PX -0.01376 0.08232 0.01297 0.02967 -0.06772 17 1PY 0.00329 -0.00112 -0.00691 -0.05484 0.09428 18 1PZ 0.00066 0.05196 -0.00149 -0.03377 0.04213 19 7 H 1S 0.02957 -0.00138 0.02360 -0.00605 0.13512 20 8 H 1S 0.02189 0.02674 -0.02354 0.02034 0.12152 21 9 C 1S 0.00868 0.50367 -0.00394 0.06143 0.07971 22 1PX -0.00462 0.18358 0.01345 0.02534 -0.11403 23 1PY 0.00147 0.06194 -0.00435 -0.26369 0.00071 24 1PZ -0.00084 0.18407 0.00414 -0.25466 -0.07734 25 10 O 1S 0.00277 0.63879 0.00865 -0.34485 -0.12226 26 1PX -0.00246 -0.16652 0.00174 0.09077 -0.01245 27 1PY -0.00059 -0.14107 -0.00277 -0.00841 0.01915 28 1PZ -0.00206 -0.25655 -0.00177 0.05186 0.01052 29 11 O 1S 0.00180 0.26769 0.01233 0.75844 0.03438 30 1PX -0.00202 0.02997 0.00617 0.07725 -0.04500 31 1PY 0.00189 0.10307 -0.00094 0.07174 0.03100 32 1PZ 0.00081 0.12727 0.00307 0.12855 0.00159 33 12 C 1S -0.00060 0.10545 0.00787 0.24864 -0.03263 34 1PX -0.00004 -0.06190 -0.00346 -0.15451 0.00175 35 1PY 0.00017 0.05105 0.00182 0.07276 -0.00109 36 1PZ 0.00019 0.01027 -0.00052 -0.03027 0.00019 37 13 H 1S -0.00031 0.02528 0.00277 0.08619 -0.01340 38 14 H 1S -0.00015 0.05024 0.00308 0.08963 -0.01412 39 15 H 1S -0.00014 0.04841 0.00304 0.08966 -0.01390 40 16 C 1S 0.50054 -0.00660 0.07593 -0.00476 0.11093 41 1PX 0.12399 0.00071 -0.31350 0.00496 -0.02543 42 1PY -0.23347 0.00268 0.04178 -0.00948 0.18787 43 1PZ -0.06688 0.00011 0.18160 -0.00402 0.02827 44 17 O 1S 0.64682 -0.00603 -0.33910 0.01342 -0.16439 45 1PX -0.21261 0.00335 0.00674 -0.00089 0.03676 46 1PY 0.23235 -0.00213 -0.09855 0.00128 0.01885 47 1PZ 0.12078 -0.00149 -0.00330 0.00043 -0.01112 48 18 O 1S 0.25525 -0.00639 0.76207 -0.01010 0.01190 49 1PX 0.13204 -0.00231 0.11340 -0.00263 0.03873 50 1PY -0.06017 0.00096 -0.10888 -0.00127 0.07529 51 1PZ -0.07519 0.00143 -0.06084 0.00127 -0.02195 52 19 C 1S 0.10101 -0.00208 0.24816 -0.00116 -0.06683 53 1PX 0.04432 -0.00076 0.04774 -0.00044 -0.00259 54 1PY 0.05684 -0.00133 0.16304 -0.00165 -0.01181 55 1PZ -0.02987 0.00055 -0.03726 0.00028 0.00346 56 20 H 1S 0.02393 -0.00055 0.08573 -0.00034 -0.02715 57 21 H 1S 0.05020 -0.00093 0.08964 -0.00026 -0.02846 58 22 H 1S 0.04502 -0.00084 0.08943 -0.00034 -0.02682 6 7 8 9 10 O O O O O Eigenvalues -- -1.01967 -0.96911 -0.93445 -0.86725 -0.81361 1 1 C 1S -0.18076 0.24806 -0.18545 -0.24461 0.19072 2 1PX 0.17710 0.06991 0.16425 -0.17057 -0.18599 3 1PY 0.03399 0.01816 -0.00172 -0.09585 0.08095 4 1PZ 0.03127 0.01812 0.04300 -0.05591 -0.06775 5 2 H 1S -0.06836 0.11603 -0.08809 -0.15311 0.13797 6 3 C 1S 0.26343 0.19307 0.23435 -0.18997 -0.24848 7 1PX 0.14405 -0.08923 0.10240 0.14245 -0.03934 8 1PY -0.11393 0.06250 -0.07292 -0.16126 0.01225 9 1PZ -0.02734 -0.01455 -0.00729 -0.01569 -0.02431 10 4 H 1S 0.10443 0.07900 0.10113 -0.10603 -0.12555 11 5 C 1S -0.38322 -0.06545 -0.22222 0.25073 0.05984 12 1PX -0.01340 0.12023 -0.06879 -0.10573 0.08750 13 1PY 0.01665 0.14643 -0.11200 -0.13760 0.26632 14 1PZ -0.01724 -0.00017 0.00747 -0.02665 -0.01457 15 6 C 1S 0.43728 -0.09362 0.18591 0.22680 0.05151 16 1PX 0.04485 -0.12591 -0.08380 0.09675 0.17957 17 1PY 0.03889 0.09848 0.11659 -0.07887 -0.16425 18 1PZ 0.05500 0.00572 0.04891 0.00574 -0.03533 19 7 H 1S -0.15768 -0.04766 -0.09324 0.13007 0.05101 20 8 H 1S 0.15135 -0.04585 0.04236 0.10043 0.05236 21 9 C 1S 0.21439 -0.20485 -0.10305 0.14194 0.24614 22 1PX -0.19908 0.08031 -0.06142 -0.14849 -0.09422 23 1PY 0.00536 0.05131 0.10083 0.05834 -0.01086 24 1PZ -0.13137 0.10585 0.06088 -0.03415 -0.07069 25 10 O 1S -0.18136 0.09478 -0.00674 -0.12125 -0.18183 26 1PX -0.04833 0.03492 -0.00414 -0.05574 -0.06208 27 1PY 0.02063 0.01238 0.03309 0.00220 -0.04990 28 1PZ -0.01246 0.03546 0.02997 -0.03281 -0.09060 29 11 O 1S -0.01918 -0.02586 -0.11681 -0.20086 -0.25029 30 1PX -0.16283 0.21957 0.21422 0.03037 -0.06908 31 1PY 0.10994 -0.16500 -0.16825 -0.00715 0.12221 32 1PZ 0.00308 -0.02236 -0.02911 0.01630 0.08307 33 12 C 1S -0.19338 0.33868 0.43055 0.27633 0.21312 34 1PX 0.02845 -0.01510 0.02437 0.09385 0.14924 35 1PY -0.00641 -0.00967 -0.03128 -0.04095 -0.03504 36 1PZ 0.01316 -0.02095 -0.01625 0.02262 0.06707 37 13 H 1S -0.08475 0.15983 0.21212 0.14206 0.10151 38 14 H 1S -0.07877 0.14230 0.18940 0.14280 0.13849 39 15 H 1S -0.07870 0.14275 0.19030 0.14340 0.13750 40 16 C 1S -0.20225 -0.22386 0.06868 0.17923 -0.25507 41 1PX 0.03835 0.10839 -0.08761 0.02487 0.03717 42 1PY -0.17507 -0.10049 -0.04126 0.18444 -0.10272 43 1PZ -0.00972 -0.04256 0.05239 -0.04470 -0.01101 44 17 O 1S 0.10441 0.09770 -0.01661 -0.15093 0.22528 45 1PX 0.01641 0.03012 -0.02091 -0.01155 0.08597 46 1PY -0.04896 -0.04685 0.00294 0.08229 -0.10276 47 1PZ -0.00067 -0.01031 0.01470 -0.00313 -0.04308 48 18 O 1S 0.04665 -0.04669 0.12008 -0.23000 0.23490 49 1PX -0.09001 -0.16663 0.11649 0.01082 -0.14334 50 1PY -0.15607 -0.24821 0.16379 -0.02948 -0.04529 51 1PZ 0.06302 0.11666 -0.07761 -0.01322 0.08832 52 19 C 1S 0.19705 0.40528 -0.35698 0.30600 -0.19075 53 1PX -0.00187 -0.02106 0.02708 -0.02729 -0.00341 54 1PY 0.03635 0.01800 0.02647 -0.11937 0.15925 55 1PZ -0.00082 0.01218 -0.01727 0.02086 -0.00698 56 20 H 1S 0.08749 0.19255 -0.17654 0.15775 -0.08820 57 21 H 1S 0.07835 0.16982 -0.15835 0.16091 -0.12898 58 22 H 1S 0.07946 0.17345 -0.16097 0.16003 -0.12446 11 12 13 14 15 O O O O O Eigenvalues -- -0.75098 -0.68809 -0.68288 -0.64340 -0.62416 1 1 C 1S 0.14147 0.19051 0.00172 0.06815 -0.04620 2 1PX 0.18864 -0.02869 -0.15900 -0.05056 -0.14384 3 1PY 0.13320 0.09335 0.24360 -0.04961 -0.21971 4 1PZ 0.08920 -0.06541 -0.03325 0.01297 0.04094 5 2 H 1S 0.13453 0.15202 0.15936 0.00133 -0.17097 6 3 C 1S 0.09450 -0.22461 -0.00095 -0.08908 0.02312 7 1PX -0.12014 -0.12970 0.22341 -0.02184 0.02466 8 1PY 0.24804 -0.11369 0.07246 0.04866 -0.15091 9 1PZ 0.10081 -0.21940 0.15179 0.07798 0.01195 10 4 H 1S 0.13281 -0.26947 0.14999 0.00576 -0.03303 11 5 C 1S -0.19195 -0.18059 0.07503 -0.06664 0.05702 12 1PX 0.02733 0.17950 -0.21725 0.26465 0.11724 13 1PY -0.06697 0.11695 0.25537 -0.09688 0.09182 14 1PZ 0.05348 0.04541 -0.05444 0.07446 0.13942 15 6 C 1S -0.23805 0.22799 -0.00522 -0.05906 -0.03021 16 1PX 0.14616 -0.05328 0.21660 0.20502 -0.10159 17 1PY -0.00964 -0.18238 0.07992 -0.04329 0.08826 18 1PZ 0.06086 -0.20938 0.17386 0.13024 0.10579 19 7 H 1S -0.12666 -0.15853 0.22396 -0.21829 -0.03676 20 8 H 1S -0.16762 0.25443 -0.15548 -0.11451 -0.06832 21 9 C 1S 0.21798 -0.07607 0.04153 0.11713 0.02404 22 1PX 0.07247 -0.09044 -0.19050 -0.18836 0.07504 23 1PY -0.09064 0.02037 0.19158 0.18299 -0.02998 24 1PZ -0.05470 -0.02917 0.04395 0.08770 0.11607 25 10 O 1S -0.23127 0.19406 -0.06468 -0.15188 -0.16865 26 1PX -0.03537 0.05747 -0.17354 -0.26322 -0.07774 27 1PY -0.11073 0.07215 0.11787 0.06129 -0.13648 28 1PZ -0.14301 0.12098 -0.01298 -0.09169 -0.10771 29 11 O 1S -0.20907 0.05733 0.12382 0.08008 -0.05689 30 1PX -0.09842 -0.03504 0.10563 0.10349 0.13781 31 1PY 0.22896 -0.09058 -0.20100 -0.21731 -0.04144 32 1PZ 0.16671 -0.10975 -0.15518 -0.13409 0.15054 33 12 C 1S 0.09611 0.01250 -0.03091 -0.02047 -0.03947 34 1PX 0.14731 -0.00337 -0.12437 -0.13580 -0.12395 35 1PY 0.01156 -0.05037 -0.04387 -0.07774 0.06489 36 1PZ 0.11172 -0.05085 -0.13945 -0.15996 0.05403 37 13 H 1S 0.01051 0.04996 0.05032 0.08128 -0.08843 38 14 H 1S 0.10466 -0.01458 -0.08366 -0.10169 -0.04788 39 15 H 1S 0.09933 -0.00916 -0.08212 -0.08329 -0.00302 40 16 C 1S 0.16085 0.04939 -0.07201 0.11447 -0.09288 41 1PX -0.09564 -0.08944 -0.20365 0.23669 0.03594 42 1PY -0.09301 -0.20752 -0.15674 0.00442 -0.01706 43 1PZ 0.07187 0.15608 0.01114 0.02451 0.34857 44 17 O 1S -0.17003 -0.13175 0.11006 -0.26386 0.17657 45 1PX -0.15854 -0.10061 -0.11231 -0.07240 0.21736 46 1PY 0.02559 -0.03253 -0.20726 0.28487 -0.22943 47 1PZ 0.08867 0.14768 -0.02718 0.16446 0.21486 48 18 O 1S -0.18584 -0.13992 -0.09354 0.00536 -0.01051 49 1PX 0.23375 0.30918 0.14016 -0.04773 0.30259 50 1PY 0.04602 -0.00221 0.05848 -0.20363 0.12289 51 1PZ -0.13121 -0.11617 -0.16894 0.19776 0.23843 52 19 C 1S 0.07215 0.01608 0.02380 -0.05093 0.02182 53 1PX 0.05781 0.13812 0.05665 0.02465 0.20173 54 1PY -0.15358 -0.13605 -0.13637 0.20555 -0.12582 55 1PZ -0.02229 -0.04099 -0.06914 0.07567 0.20629 56 20 H 1S -0.00258 -0.08191 -0.03833 -0.01966 -0.05661 57 21 H 1S 0.09131 0.07244 0.09445 -0.13684 -0.05897 58 22 H 1S 0.08123 0.07893 0.03950 -0.03417 0.21650 16 17 18 19 20 O O O O O Eigenvalues -- -0.61690 -0.61099 -0.60487 -0.58216 -0.54980 1 1 C 1S 0.02542 -0.00502 0.09433 -0.00396 -0.03899 2 1PX 0.12236 -0.00312 0.16671 0.10150 0.25616 3 1PY 0.08889 0.00590 0.01333 0.43921 -0.07205 4 1PZ 0.12095 -0.00779 -0.00249 -0.08625 0.06548 5 2 H 1S 0.06160 0.00197 0.05335 0.31114 -0.08419 6 3 C 1S -0.01054 -0.00661 -0.08346 -0.03697 0.04662 7 1PX -0.09652 0.03970 -0.18667 0.09777 -0.22070 8 1PY 0.21396 0.03846 -0.00949 0.03064 0.14355 9 1PZ 0.13846 -0.04520 -0.17336 -0.10007 -0.04081 10 4 H 1S 0.11517 -0.00033 -0.17817 -0.02726 -0.00238 11 5 C 1S -0.03316 0.00510 -0.09470 -0.04726 0.08299 12 1PX -0.05517 0.00523 0.05489 -0.31968 -0.23185 13 1PY -0.16974 -0.01311 -0.16320 0.00076 -0.09942 14 1PZ 0.10556 0.01900 0.00907 -0.12360 -0.09593 15 6 C 1S -0.03414 -0.00261 0.02179 0.09850 -0.03068 16 1PX 0.16525 0.06618 -0.02696 -0.07445 -0.05045 17 1PY -0.19896 0.09033 -0.06022 0.00762 -0.14683 18 1PZ -0.03863 -0.08704 -0.09399 -0.12544 -0.17489 19 7 H 1S -0.04787 -0.00772 -0.12096 0.18231 0.17089 20 8 H 1S 0.05440 -0.00805 0.08190 0.11680 0.14237 21 9 C 1S 0.00868 -0.00187 0.09339 -0.02770 0.04748 22 1PX -0.19463 0.17439 0.03908 0.06856 0.05550 23 1PY -0.00610 0.27670 0.12398 -0.02149 0.01101 24 1PZ -0.05160 -0.27369 0.12222 0.05022 0.05432 25 10 O 1S 0.17509 0.00792 -0.25432 -0.05510 -0.09655 26 1PX -0.02538 0.17203 -0.19522 0.02737 -0.09694 27 1PY 0.12226 0.26472 -0.09808 -0.09181 -0.09085 28 1PZ 0.18532 -0.24428 -0.25837 -0.04453 -0.14810 29 11 O 1S 0.09690 0.00485 -0.04995 -0.07601 0.00526 30 1PX -0.25162 0.21613 0.27582 0.17271 -0.04397 31 1PY -0.07778 0.35176 -0.12520 -0.04540 -0.05119 32 1PZ -0.15046 -0.34525 0.01242 0.15373 -0.09048 33 12 C 1S 0.05213 0.00288 -0.04842 -0.02922 -0.00180 34 1PX 0.10912 0.19775 -0.20281 -0.15176 0.00505 35 1PY -0.19596 0.27702 0.05933 0.09835 -0.15464 36 1PZ -0.04931 -0.27491 -0.11743 0.09135 -0.17388 37 13 H 1S 0.15323 0.01819 -0.02131 -0.12326 0.16369 38 14 H 1S -0.01449 0.23253 -0.08592 -0.04096 -0.07006 39 15 H 1S 0.04603 -0.23897 -0.10910 0.01794 -0.07038 40 16 C 1S 0.00930 0.00129 0.00320 0.07454 -0.03655 41 1PX 0.04573 0.03623 -0.11058 0.09818 -0.03931 42 1PY 0.19927 0.02350 0.13526 0.00530 0.08867 43 1PZ 0.13780 0.06671 -0.09065 0.00524 -0.07620 44 17 O 1S 0.19199 0.02198 0.14901 -0.10547 0.07163 45 1PX 0.27223 0.05324 0.10905 -0.01418 0.08187 46 1PY -0.05775 -0.00660 -0.06404 0.20185 -0.10329 47 1PZ 0.00128 0.04830 -0.20793 0.08492 -0.15904 48 18 O 1S 0.09998 0.01090 0.09133 0.01550 -0.09225 49 1PX 0.02243 0.04557 -0.12236 0.02179 0.09911 50 1PY 0.31556 0.03704 0.29183 0.03801 -0.33044 51 1PZ 0.19326 0.09823 -0.17841 0.25728 0.03670 52 19 C 1S 0.05660 0.00536 0.04983 0.00092 -0.01187 53 1PX -0.07992 0.02912 -0.21667 0.01090 0.42126 54 1PY -0.14001 -0.00965 -0.18458 0.07310 0.13726 55 1PZ 0.23697 0.09174 -0.07403 0.33037 -0.03977 56 20 H 1S 0.14067 0.00967 0.13802 0.08638 -0.29415 57 21 H 1S -0.05725 -0.04540 0.12894 -0.21745 -0.02835 58 22 H 1S 0.12879 0.05684 -0.05562 0.13039 0.13717 21 22 23 24 25 O O O O O Eigenvalues -- -0.53628 -0.52808 -0.52658 -0.50923 -0.49677 1 1 C 1S -0.02998 0.02277 -0.04819 0.01747 -0.04099 2 1PX -0.03386 -0.01360 0.02208 -0.01843 -0.28234 3 1PY 0.07527 -0.00810 0.04684 0.27886 0.05449 4 1PZ 0.14317 -0.04083 0.03931 -0.18582 -0.01320 5 2 H 1S 0.02910 0.01146 0.00402 0.24531 0.02860 6 3 C 1S -0.02214 -0.03684 0.02989 -0.04050 0.00818 7 1PX -0.01192 0.06385 0.01985 0.20127 0.23422 8 1PY 0.17158 0.09773 0.02134 -0.14920 0.06382 9 1PZ 0.26013 -0.01749 -0.04727 -0.15843 0.28351 10 4 H 1S 0.19492 0.03004 0.00559 -0.11166 0.26170 11 5 C 1S 0.02672 0.00155 0.02775 -0.04273 -0.03463 12 1PX -0.05151 0.12886 -0.15669 0.05368 0.19457 13 1PY -0.05571 -0.11763 0.06577 -0.19288 0.08627 14 1PZ 0.12173 0.00058 0.04323 -0.06051 0.05095 15 6 C 1S 0.07360 0.01537 -0.01502 -0.03844 0.05450 16 1PX 0.05862 0.17718 -0.08048 -0.03379 -0.10733 17 1PY -0.29227 0.05202 0.06031 0.26177 -0.11792 18 1PZ -0.09328 -0.06406 -0.12184 0.16046 -0.13050 19 7 H 1S 0.00457 -0.11680 0.12487 -0.10912 -0.12930 20 8 H 1S 0.19190 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0.01431 0.02093 0.01580 -0.00753 0.34535 58 22 H 1S 0.00240 0.00007 0.00223 0.02144 -0.19031 51 52 53 54 55 V V V V V Eigenvalues -- 0.18859 0.19097 0.19395 0.19571 0.19625 1 1 C 1S -0.06660 -0.13020 -0.00117 0.13074 -0.03018 2 1PX -0.00038 0.04813 -0.00048 -0.23857 0.06626 3 1PY -0.01579 -0.07291 0.00184 0.08291 -0.05775 4 1PZ -0.00033 0.02272 0.00036 -0.07325 0.01643 5 2 H 1S 0.05291 0.14508 -0.00083 -0.16766 0.06997 6 3 C 1S -0.13562 -0.18455 -0.00206 0.26709 -0.08252 7 1PX -0.11928 -0.13543 -0.00262 0.07328 -0.00572 8 1PY 0.04198 0.06402 -0.00231 0.01865 0.05077 9 1PZ -0.04475 -0.03907 -0.00519 0.04643 0.04114 10 4 H 1S 0.15330 0.17669 0.00682 -0.25033 0.01105 11 5 C 1S -0.06582 -0.02541 -0.00140 -0.39018 0.09849 12 1PX 0.11545 0.11905 0.00331 0.21462 -0.07640 13 1PY -0.02024 0.04767 -0.00066 -0.23189 0.06536 14 1PZ 0.03637 0.01110 0.00051 0.06915 -0.02058 15 6 C 1S 0.12632 0.16412 -0.00053 -0.13722 0.07331 16 1PX -0.03044 -0.05229 0.00021 0.06063 -0.06616 17 1PY 0.05924 0.08272 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1PY 1.06802 4 1PZ 0.91015 5 2 H 1S 0.83911 6 3 C 1S 1.11349 7 1PX 0.97240 8 1PY 0.98670 9 1PZ 1.00903 10 4 H 1S 0.82560 11 5 C 1S 1.12178 12 1PX 1.08467 13 1PY 1.01157 14 1PZ 1.08842 15 6 C 1S 1.13063 16 1PX 1.00588 17 1PY 1.03876 18 1PZ 1.09690 19 7 H 1S 0.80381 20 8 H 1S 0.77779 21 9 C 1S 1.08908 22 1PX 0.82463 23 1PY 0.72255 24 1PZ 0.73875 25 10 O 1S 1.85279 26 1PX 1.63601 27 1PY 1.62470 28 1PZ 1.40474 29 11 O 1S 1.84969 30 1PX 1.40777 31 1PY 1.54318 32 1PZ 1.61709 33 12 C 1S 1.10453 34 1PX 0.84426 35 1PY 1.09077 36 1PZ 1.13839 37 13 H 1S 0.84218 38 14 H 1S 0.85167 39 15 H 1S 0.85186 40 16 C 1S 1.08629 41 1PX 0.72733 42 1PY 0.85475 43 1PZ 0.69174 44 17 O 1S 1.85219 45 1PX 1.55280 46 1PY 1.55781 47 1PZ 1.54551 48 18 O 1S 1.85019 49 1PX 1.50685 50 1PY 1.35913 51 1PZ 1.71270 52 19 C 1S 1.10496 53 1PX 1.12786 54 1PY 0.80295 55 1PZ 1.14144 56 20 H 1S 0.84223 57 21 H 1S 0.84902 58 22 H 1S 0.85176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.041309 0.000000 0.000000 0.000000 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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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.803813 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.777788 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.375012 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.518245 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.417725 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177947 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842183 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851675 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851863 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.360113 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.508297 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.428867 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 C 0.000000 0.000000 0.000000 0.000000 7 H 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 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.177215 0.000000 0.000000 0.000000 20 H 0.000000 0.842230 0.000000 0.000000 21 H 0.000000 0.000000 0.849015 0.000000 22 H 0.000000 0.000000 0.000000 0.851765 Mulliken charges: 1 1 C -0.041309 2 H 0.160895 3 C -0.081628 4 H 0.174404 5 C -0.306436 6 C -0.272175 7 H 0.196187 8 H 0.222212 9 C 0.624988 10 O -0.518245 11 O -0.417725 12 C -0.177947 13 H 0.157817 14 H 0.148325 15 H 0.148137 16 C 0.639887 17 O -0.508297 18 O -0.428867 19 C -0.177215 20 H 0.157770 21 H 0.150985 22 H 0.148235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119586 3 C 0.092776 5 C -0.110249 6 C -0.049963 9 C 0.624988 10 O -0.518245 11 O -0.417725 12 C 0.276333 16 C 0.639887 17 O -0.508297 18 O -0.428867 19 C 0.279775 APT charges: 1 1 C 0.052622 2 H 0.179501 3 C -0.080497 4 H 0.186333 5 C -0.609068 6 C -0.608689 7 H 0.243579 8 H 0.232243 9 C 1.620283 10 O -0.851883 11 O -0.855184 12 C -0.102792 13 H 0.157581 14 H 0.144554 15 H 0.140510 16 C 1.433391 17 O -0.766453 18 O -0.834928 19 C -0.126019 20 H 0.161928 21 H 0.146428 22 H 0.136586 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.232124 3 C 0.105835 5 C -0.365488 6 C -0.376447 9 C 1.620283 10 O -0.851883 11 O -0.855184 12 C 0.339852 16 C 1.433391 17 O -0.766453 18 O -0.834928 19 C 0.318923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7610 Y= 0.4602 Z= -0.4004 Tot= 1.8637 N-N= 4.030215045797D+02 E-N=-7.219836638032D+02 KE=-3.915829735886D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186190 -0.975609 2 O -1.177389 -0.969947 3 O -1.125198 -0.912211 4 O -1.119376 -0.912040 5 O -1.075728 -1.049865 6 O -1.019672 -0.972843 7 O -0.969109 -0.905905 8 O -0.934452 -0.894213 9 O -0.867250 -0.833757 10 O -0.813607 -0.739932 11 O -0.750976 -0.660686 12 O -0.688089 -0.636677 13 O -0.682879 -0.597647 14 O -0.643404 -0.532819 15 O -0.624158 -0.512609 16 O -0.616896 -0.501952 17 O -0.610986 -0.505235 18 O -0.604865 -0.489741 19 O -0.582156 -0.526364 20 O -0.549799 -0.482161 21 O -0.536276 -0.478167 22 O -0.528080 -0.464672 23 O -0.526584 -0.454895 24 O -0.509230 -0.465808 25 O -0.496769 -0.451102 26 O -0.480418 -0.389966 27 O -0.472157 -0.387838 28 O -0.440984 -0.420284 29 O -0.422211 -0.281675 30 O -0.414782 -0.278712 31 O -0.413296 -0.264027 32 O -0.401407 -0.258322 33 O -0.391138 -0.371467 34 V -0.036079 -0.290323 35 V 0.001495 -0.249684 36 V 0.031041 -0.207264 37 V 0.046005 -0.196265 38 V 0.048555 -0.190392 39 V 0.054215 -0.216360 40 V 0.103522 -0.177671 41 V 0.109365 -0.173299 42 V 0.124324 -0.110074 43 V 0.128919 -0.118755 44 V 0.137853 -0.163579 45 V 0.160165 -0.103830 46 V 0.165821 -0.180863 47 V 0.168569 -0.121446 48 V 0.174505 -0.183244 49 V 0.186083 -0.223893 50 V 0.188458 -0.239737 51 V 0.188586 -0.243811 52 V 0.190974 -0.224187 53 V 0.193949 -0.242324 54 V 0.195705 -0.241454 55 V 0.196251 -0.224999 56 V 0.204733 -0.262020 57 V 0.209748 -0.265080 58 V 0.217121 -0.248838 Total kinetic energy from orbitals=-3.915829735886D+01 Exact polarizability: 123.092 -8.416 85.508 -1.181 14.776 48.757 Approx polarizability: 74.423 -7.936 66.274 -1.350 17.194 39.596 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 --- -0.6397 -0.2379 -0.1924 0.1206 0.3478 1.1018 Low frequencies --- 16.2625 20.6847 24.2791 Diagonal vibrational polarizability: 70.1722678 87.8068770 168.3957915 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 -- 16.2616 20.6847 24.2790 Red. masses -- 1.0392 3.0842 6.9212 Frc consts -- 0.0002 0.0008 0.0024 IR Inten -- 0.0813 1.4410 2.3613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.02 0.03 0.00 0.02 -0.02 -0.13 2 1 0.00 0.00 -0.03 -0.02 0.03 0.03 0.06 -0.03 -0.19 3 6 0.00 0.00 -0.01 -0.03 0.01 0.01 -0.02 -0.04 -0.04 4 1 0.00 0.00 -0.01 -0.04 -0.01 0.03 -0.07 -0.06 0.00 5 6 0.00 0.00 -0.01 -0.01 0.02 -0.03 0.01 -0.01 -0.13 6 6 0.00 0.00 -0.01 -0.02 0.02 -0.01 -0.01 -0.04 -0.01 7 1 0.00 -0.01 -0.02 -0.01 0.02 -0.03 0.03 -0.01 -0.20 8 1 0.00 0.00 0.00 -0.01 0.05 -0.03 0.03 -0.02 -0.05 9 6 0.00 0.00 0.00 -0.04 0.00 0.01 -0.05 -0.08 0.07 10 8 -0.01 -0.01 0.01 -0.03 0.00 0.01 -0.21 -0.28 0.29 11 8 0.01 0.02 -0.02 -0.06 -0.03 0.04 0.12 0.15 -0.14 12 6 0.00 0.00 0.01 -0.08 -0.06 0.07 0.13 0.17 -0.12 13 1 0.25 0.38 -0.33 -0.05 -0.02 0.03 0.08 0.06 -0.01 14 1 -0.06 0.09 0.57 -0.06 -0.06 0.15 0.12 0.16 -0.29 15 1 -0.20 -0.50 -0.21 -0.13 -0.12 0.04 0.20 0.32 -0.05 16 6 0.00 0.00 0.00 0.01 0.02 -0.07 -0.01 0.00 -0.04 17 8 0.00 -0.01 0.02 -0.05 0.04 -0.23 -0.05 -0.03 -0.04 18 8 0.00 0.01 0.00 0.13 -0.02 0.11 0.03 0.07 0.06 19 6 0.00 0.01 0.02 0.17 -0.03 0.08 0.03 0.09 0.18 20 1 -0.01 0.01 0.00 0.36 -0.03 0.51 0.02 0.13 0.15 21 1 0.02 -0.01 0.03 -0.26 0.08 0.01 0.06 0.00 0.24 22 1 -0.02 0.02 0.04 0.45 -0.15 -0.28 0.01 0.17 0.25 4 5 6 A A A Frequencies -- 26.6740 59.2778 98.1713 Red. masses -- 1.2406 5.8607 4.3733 Frc consts -- 0.0005 0.0121 0.0248 IR Inten -- 0.5218 0.7901 0.7216 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.04 -0.08 0.06 -0.01 -0.01 -0.01 2 1 0.01 -0.01 -0.03 0.08 -0.07 0.10 -0.03 -0.01 -0.04 3 6 0.01 -0.01 -0.01 0.03 -0.11 0.05 -0.04 0.04 0.14 4 1 0.01 0.01 -0.02 0.08 -0.06 -0.02 -0.08 0.11 0.10 5 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.05 -0.05 -0.18 6 6 0.01 -0.01 0.00 0.00 -0.16 0.10 -0.05 0.00 0.22 7 1 0.01 -0.01 -0.01 0.04 0.06 0.02 0.08 -0.08 -0.36 8 1 0.00 -0.02 0.01 -0.04 -0.23 0.18 -0.08 -0.05 0.27 9 6 0.01 0.00 0.00 0.07 -0.02 0.03 -0.01 0.01 0.12 10 8 0.00 0.00 0.01 0.11 0.13 -0.08 0.13 0.03 0.01 11 8 0.02 0.01 -0.01 0.10 -0.05 0.09 -0.15 -0.02 0.07 12 6 0.03 0.03 -0.01 0.21 0.16 -0.01 -0.06 0.01 -0.24 13 1 0.04 0.03 -0.01 0.31 0.24 -0.07 -0.17 0.11 -0.36 14 1 0.02 0.04 -0.01 0.07 0.29 0.01 -0.11 0.05 -0.28 15 1 0.04 0.02 -0.01 0.32 0.08 -0.04 0.14 -0.11 -0.28 16 6 -0.01 -0.01 0.02 -0.10 -0.01 -0.07 0.04 -0.04 -0.09 17 8 0.01 -0.02 0.08 -0.25 -0.05 -0.24 0.06 -0.08 0.02 18 8 -0.03 0.01 -0.02 -0.03 0.06 0.08 0.01 0.03 -0.12 19 6 -0.06 0.01 -0.04 -0.16 0.08 0.02 0.04 0.06 0.08 20 1 0.16 0.07 0.46 -0.19 0.14 -0.04 0.07 0.11 0.15 21 1 -0.60 0.15 -0.14 -0.15 0.09 0.02 -0.03 -0.06 0.15 22 1 0.24 -0.19 -0.48 -0.24 0.01 0.07 0.09 0.14 0.08 7 8 9 A A A Frequencies -- 110.0634 132.3188 167.5568 Red. masses -- 2.8299 3.9797 3.3601 Frc consts -- 0.0202 0.0411 0.0556 IR Inten -- 2.5408 4.3140 8.6053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.07 0.00 0.01 -0.08 0.01 0.01 -0.02 2 1 0.02 -0.05 0.10 -0.09 -0.01 -0.16 0.06 0.00 -0.07 3 6 -0.06 -0.09 0.17 0.05 0.15 -0.07 -0.07 -0.08 0.09 4 1 -0.24 -0.31 0.42 0.07 0.29 -0.19 -0.19 -0.28 0.30 5 6 0.01 -0.04 -0.07 0.05 -0.09 0.00 0.03 -0.01 -0.07 6 6 0.09 0.12 -0.09 0.04 0.08 0.06 -0.01 0.05 -0.10 7 1 0.04 -0.04 -0.18 0.02 -0.14 -0.01 0.04 -0.07 -0.19 8 1 0.21 0.33 -0.31 -0.01 -0.02 0.16 0.09 0.24 -0.30 9 6 0.06 0.07 -0.05 0.05 0.08 0.05 -0.07 -0.04 -0.02 10 8 0.04 0.02 -0.01 0.06 -0.01 0.08 -0.08 0.01 -0.04 11 8 0.06 0.08 -0.07 0.00 0.12 -0.04 -0.09 -0.12 0.08 12 6 -0.04 -0.08 0.06 -0.10 -0.09 -0.03 0.03 0.11 -0.03 13 1 -0.08 -0.14 0.12 -0.23 -0.13 -0.03 0.13 0.17 -0.07 14 1 0.07 -0.18 0.08 0.03 -0.22 -0.03 -0.12 0.25 -0.05 15 1 -0.17 -0.02 0.08 -0.17 -0.09 -0.03 0.18 0.07 -0.04 16 6 -0.01 -0.04 -0.05 0.05 -0.09 0.04 0.09 -0.01 0.04 17 8 -0.02 -0.07 -0.02 -0.06 -0.12 -0.07 0.08 -0.01 0.04 18 8 -0.02 0.03 -0.04 0.11 -0.02 0.17 0.15 0.04 0.15 19 6 -0.07 0.06 0.09 -0.18 0.00 -0.10 -0.07 0.04 -0.11 20 1 -0.05 0.14 0.14 -0.24 0.10 -0.24 -0.12 0.11 -0.23 21 1 -0.13 -0.02 0.14 -0.15 0.14 -0.19 -0.03 0.18 -0.19 22 1 -0.05 0.09 0.09 -0.35 -0.25 -0.06 -0.21 -0.17 -0.08 10 11 12 A A A Frequencies -- 189.3064 219.0574 261.1391 Red. masses -- 3.7416 4.4058 4.6728 Frc consts -- 0.0790 0.1246 0.1877 IR Inten -- 4.2735 6.1106 13.0010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.19 0.00 0.02 -0.01 0.01 -0.05 0.01 2 1 -0.16 0.07 0.42 -0.10 0.02 0.02 0.07 -0.04 0.09 3 6 0.07 0.08 -0.02 0.07 0.11 -0.11 -0.02 -0.17 -0.07 4 1 0.28 0.16 -0.19 -0.01 0.05 -0.02 0.02 -0.21 -0.04 5 6 0.09 -0.06 0.07 0.00 -0.03 0.14 -0.04 0.02 0.06 6 6 -0.10 -0.04 0.00 0.16 0.20 -0.18 -0.01 -0.16 -0.06 7 1 0.03 -0.10 0.16 -0.06 -0.02 0.34 -0.06 0.03 0.20 8 1 -0.23 -0.11 0.13 0.25 0.31 -0.31 0.09 -0.20 -0.06 9 6 -0.08 -0.03 -0.08 0.04 0.03 0.03 0.01 0.04 0.07 10 8 -0.12 -0.01 -0.06 0.00 -0.05 0.10 -0.18 0.24 0.09 11 8 -0.02 -0.01 -0.06 -0.09 -0.13 0.17 0.06 0.09 0.08 12 6 -0.02 0.07 0.08 0.05 0.03 -0.11 0.00 -0.18 -0.17 13 1 0.09 0.04 0.14 0.03 0.13 -0.22 -0.29 -0.14 -0.28 14 1 -0.06 0.11 0.11 -0.07 0.14 -0.16 0.15 -0.33 -0.23 15 1 -0.09 0.13 0.11 0.28 -0.08 -0.14 0.08 -0.29 -0.21 16 6 0.13 -0.08 -0.06 -0.01 -0.05 0.00 0.05 0.00 -0.01 17 8 0.10 -0.11 -0.05 -0.03 -0.03 -0.08 0.12 0.08 -0.04 18 8 0.08 0.02 -0.11 -0.07 -0.06 -0.09 0.06 0.00 -0.02 19 6 -0.09 0.10 0.08 -0.07 -0.02 0.10 -0.07 0.04 0.04 20 1 -0.07 0.30 0.12 -0.04 0.06 0.17 -0.07 0.16 0.03 21 1 -0.21 -0.02 0.16 -0.15 -0.13 0.17 -0.12 0.00 0.06 22 1 -0.12 0.09 0.11 -0.04 0.06 0.11 -0.11 0.00 0.06 13 14 15 A A A Frequencies -- 281.4233 357.8402 398.8170 Red. masses -- 5.6313 3.6335 4.2423 Frc consts -- 0.2628 0.2741 0.3976 IR Inten -- 22.6268 4.4341 5.2817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.03 -0.09 0.21 0.00 -0.17 -0.01 -0.03 -0.06 2 1 -0.09 -0.03 -0.15 0.36 -0.06 -0.61 0.04 -0.03 0.01 3 6 -0.13 -0.03 -0.04 0.07 -0.03 0.13 -0.07 -0.18 -0.12 4 1 -0.22 0.04 -0.03 -0.03 -0.15 0.25 -0.13 -0.27 0.01 5 6 -0.19 0.02 0.03 0.15 0.00 0.12 -0.05 -0.01 0.17 6 6 0.00 -0.01 0.08 -0.03 -0.03 0.04 0.03 -0.12 -0.07 7 1 -0.23 -0.01 0.14 0.18 0.02 0.05 -0.17 -0.01 0.55 8 1 0.05 -0.06 0.08 -0.04 0.08 -0.04 0.22 -0.14 -0.15 9 6 0.03 -0.02 0.02 -0.06 -0.02 0.01 0.00 0.05 0.09 10 8 0.19 -0.13 -0.03 -0.05 0.05 -0.03 0.16 -0.04 0.04 11 8 0.02 -0.01 -0.04 -0.07 0.04 -0.06 -0.12 0.09 -0.01 12 6 0.02 0.04 0.07 -0.09 0.07 0.02 -0.14 0.12 0.03 13 1 0.10 0.01 0.11 -0.02 0.05 0.07 -0.07 0.10 0.07 14 1 -0.01 0.06 0.09 -0.11 0.09 0.04 -0.16 0.14 0.06 15 1 -0.03 0.08 0.08 -0.15 0.12 0.04 -0.17 0.16 0.05 16 6 0.02 0.00 -0.02 0.03 -0.01 0.11 0.09 -0.02 -0.01 17 8 0.25 0.24 -0.10 0.00 0.05 -0.09 -0.03 -0.12 0.01 18 8 0.08 -0.09 0.00 -0.05 -0.08 -0.07 0.04 0.11 -0.04 19 6 -0.21 0.00 0.11 -0.06 -0.07 0.06 0.10 0.12 -0.06 20 1 -0.21 0.29 0.11 -0.05 0.01 0.10 0.10 0.03 -0.06 21 1 -0.35 -0.09 0.17 -0.12 -0.15 0.11 0.13 0.13 -0.07 22 1 -0.32 -0.10 0.17 -0.05 -0.02 0.07 0.13 0.14 -0.08 16 17 18 A A A Frequencies -- 437.3200 545.2516 596.1759 Red. masses -- 3.9528 4.9621 4.0391 Frc consts -- 0.4454 0.8692 0.8458 IR Inten -- 2.2052 3.3334 5.7677 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.11 0.15 0.01 0.32 0.02 -0.07 0.07 0.08 2 1 0.06 -0.06 0.40 0.03 0.35 0.31 -0.11 0.04 -0.02 3 6 0.15 -0.07 -0.08 -0.07 -0.04 -0.10 -0.07 -0.04 -0.06 4 1 0.35 -0.01 -0.23 -0.07 -0.31 0.12 0.07 -0.06 -0.12 5 6 0.06 0.00 -0.17 0.10 0.18 -0.07 0.09 -0.12 -0.03 6 6 0.08 -0.08 -0.12 -0.08 -0.07 -0.07 -0.09 -0.04 -0.09 7 1 0.20 0.13 -0.39 0.07 0.11 -0.08 0.15 -0.38 -0.66 8 1 0.07 -0.20 -0.01 0.12 0.04 -0.25 -0.04 -0.12 -0.05 9 6 0.04 0.08 0.01 -0.08 -0.05 0.11 -0.03 0.08 -0.02 10 8 0.04 -0.01 0.06 0.11 -0.02 -0.03 0.06 -0.07 -0.01 11 8 -0.13 0.04 0.00 0.05 0.07 0.04 0.03 0.05 0.08 12 6 -0.14 0.11 0.01 0.02 -0.02 0.00 0.03 -0.02 0.00 13 1 -0.05 0.11 0.05 -0.09 -0.01 -0.04 -0.11 0.01 -0.07 14 1 -0.18 0.16 0.03 0.08 -0.07 -0.01 0.07 -0.07 -0.02 15 1 -0.14 0.14 0.03 0.04 -0.05 -0.01 0.07 -0.07 -0.02 16 6 -0.11 0.03 -0.06 0.05 0.09 -0.03 0.12 -0.05 0.32 17 8 0.04 0.11 0.03 -0.11 -0.09 0.07 0.01 0.07 -0.13 18 8 -0.02 -0.06 0.07 0.08 -0.15 -0.04 -0.12 0.05 -0.02 19 6 -0.06 -0.08 0.03 -0.08 -0.15 0.06 0.02 0.03 -0.01 20 1 -0.07 -0.04 0.02 -0.09 0.14 0.05 0.03 -0.14 0.02 21 1 -0.06 -0.06 0.02 -0.19 -0.24 0.12 0.07 0.07 -0.03 22 1 -0.08 -0.11 0.04 -0.17 -0.19 0.11 0.09 0.10 -0.05 19 20 21 A A A Frequencies -- 623.8625 671.6404 731.8568 Red. masses -- 4.9497 5.0147 3.7564 Frc consts -- 1.1350 1.3328 1.1854 IR Inten -- 37.7417 29.5325 0.7893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 -0.10 0.08 0.04 0.02 0.21 -0.08 2 1 0.24 0.02 -0.25 -0.11 0.10 0.22 -0.21 0.24 0.37 3 6 -0.08 -0.09 0.07 -0.04 -0.03 -0.09 -0.09 -0.03 -0.04 4 1 0.05 0.06 -0.11 -0.13 0.01 -0.05 -0.25 -0.25 0.22 5 6 -0.05 0.12 0.02 -0.05 0.04 -0.06 0.20 -0.09 0.00 6 6 -0.02 -0.03 0.03 0.21 0.00 0.12 -0.01 -0.05 0.08 7 1 -0.03 0.06 -0.09 -0.06 -0.17 -0.33 0.05 -0.05 0.44 8 1 -0.23 -0.43 0.45 0.33 -0.01 0.05 0.07 -0.09 0.07 9 6 0.20 0.31 -0.30 0.16 -0.14 0.08 0.11 0.08 -0.08 10 8 -0.06 -0.09 0.09 -0.07 0.16 0.09 -0.02 0.01 0.05 11 8 -0.05 -0.07 0.06 -0.06 -0.15 -0.22 -0.02 -0.06 -0.03 12 6 0.00 0.00 0.00 -0.05 0.02 -0.01 0.00 -0.01 0.00 13 1 0.02 0.03 -0.02 0.38 -0.07 0.20 0.12 -0.02 0.05 14 1 -0.04 0.03 0.00 -0.20 0.18 0.06 -0.04 0.04 0.02 15 1 0.04 -0.01 0.00 -0.18 0.18 0.06 -0.03 0.03 0.01 16 6 0.08 0.08 0.03 0.13 0.04 0.19 -0.10 -0.10 -0.12 17 8 -0.08 -0.06 0.03 -0.06 -0.01 -0.04 0.11 0.02 -0.02 18 8 0.09 -0.06 -0.07 0.00 -0.02 -0.05 -0.13 0.05 0.11 19 6 -0.01 -0.03 0.01 0.00 -0.01 0.00 -0.03 -0.03 0.02 20 1 -0.01 0.18 0.01 0.00 0.05 0.01 -0.02 -0.32 0.02 21 1 -0.09 -0.11 0.06 -0.03 -0.04 0.02 0.08 0.09 -0.05 22 1 -0.07 -0.06 0.05 -0.02 -0.01 0.01 0.06 0.03 -0.04 22 23 24 A A A Frequencies -- 837.2164 917.8963 941.8157 Red. masses -- 1.8030 2.1059 2.7616 Frc consts -- 0.7446 1.0454 1.4433 IR Inten -- 58.8673 8.8005 57.4970 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 -0.09 0.00 0.05 0.02 -0.01 0.00 0.03 2 1 -0.19 0.01 0.68 0.30 0.03 -0.16 0.16 -0.01 -0.10 3 6 0.03 0.02 0.01 -0.04 -0.08 0.10 0.15 0.09 -0.07 4 1 -0.14 -0.02 0.13 0.31 0.31 -0.38 -0.08 -0.28 0.33 5 6 0.00 -0.01 -0.13 -0.03 0.09 -0.10 -0.14 0.14 -0.01 6 6 -0.01 0.00 0.05 0.05 0.07 -0.08 -0.03 -0.11 0.11 7 1 -0.18 0.07 0.58 -0.18 0.09 0.43 -0.09 0.05 -0.24 8 1 -0.03 0.09 -0.02 -0.10 -0.16 0.18 0.23 0.35 -0.38 9 6 -0.01 0.02 -0.04 -0.02 -0.05 0.04 0.04 0.03 -0.07 10 8 -0.02 -0.02 -0.02 0.01 0.01 -0.01 -0.02 -0.02 -0.01 11 8 0.00 0.02 0.03 0.01 0.01 0.00 0.01 0.01 0.03 12 6 0.00 0.01 0.01 -0.01 0.00 0.00 -0.03 0.03 0.00 13 1 -0.09 0.02 -0.04 -0.01 0.01 -0.01 -0.14 0.04 -0.05 14 1 0.03 -0.03 -0.01 -0.01 0.01 -0.01 0.03 -0.03 0.00 15 1 0.02 -0.02 -0.01 0.01 0.00 0.00 -0.01 -0.02 -0.01 16 6 0.08 0.05 0.12 0.09 -0.02 0.01 0.09 -0.04 -0.01 17 8 -0.04 0.03 -0.01 0.06 -0.06 -0.04 0.07 -0.09 -0.04 18 8 0.00 -0.01 -0.02 -0.08 0.05 0.04 -0.07 0.04 0.03 19 6 0.00 -0.02 0.00 -0.05 -0.06 0.04 -0.06 -0.05 0.04 20 1 0.00 0.04 0.00 -0.04 -0.38 0.04 -0.03 -0.42 0.04 21 1 -0.02 -0.02 0.01 0.07 0.08 -0.05 0.09 0.10 -0.05 22 1 -0.02 -0.03 0.01 0.05 0.01 -0.04 0.07 0.03 -0.06 25 26 27 A A A Frequencies -- 960.1316 980.1404 986.5519 Red. masses -- 2.0778 1.3034 2.0004 Frc consts -- 1.1285 0.7378 1.1471 IR Inten -- 47.6772 95.8018 2.5401 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.06 -0.01 -0.01 0.03 0.07 -0.05 -0.14 2 1 -0.03 0.07 0.37 0.01 -0.03 -0.13 -0.07 0.06 0.65 3 6 -0.02 -0.04 -0.02 0.07 0.06 -0.03 -0.01 0.00 0.06 4 1 -0.20 -0.03 0.08 -0.22 -0.42 0.47 0.06 0.13 -0.09 5 6 -0.02 0.03 0.08 -0.03 0.01 -0.03 -0.06 0.07 0.10 6 6 0.16 0.06 0.03 -0.01 0.03 -0.08 -0.08 0.02 -0.06 7 1 0.10 -0.04 -0.41 -0.06 0.01 0.08 0.13 0.05 -0.49 8 1 -0.09 -0.32 0.43 -0.34 -0.41 0.43 -0.13 0.01 -0.01 9 6 -0.01 -0.09 -0.04 -0.02 0.00 0.04 -0.03 0.05 0.05 10 8 -0.05 -0.03 -0.08 0.02 0.02 0.02 0.04 0.02 0.04 11 8 0.04 0.04 0.06 -0.01 0.00 -0.02 -0.04 -0.01 -0.04 12 6 -0.08 0.07 0.02 0.03 -0.03 -0.01 0.07 -0.06 -0.02 13 1 -0.42 0.13 -0.16 0.15 -0.04 0.05 0.32 -0.10 0.11 14 1 0.07 -0.07 -0.05 -0.04 0.04 0.01 -0.06 0.06 0.03 15 1 0.07 -0.08 -0.04 -0.01 0.03 0.01 -0.03 0.06 0.03 16 6 -0.01 -0.02 -0.02 0.01 0.00 0.01 0.02 -0.01 -0.01 17 8 0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.03 -0.04 -0.01 18 8 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 0.02 0.01 19 6 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.02 0.01 20 1 0.00 -0.06 0.01 0.00 -0.04 0.00 -0.01 -0.17 0.02 21 1 0.02 0.01 -0.01 0.01 0.02 -0.01 0.04 0.04 -0.02 22 1 0.02 0.02 -0.01 0.01 0.00 -0.01 0.04 0.03 -0.02 28 29 30 A A A Frequencies -- 1064.3753 1069.1037 1069.7416 Red. masses -- 3.2652 1.2900 1.2537 Frc consts -- 2.1795 0.8687 0.8453 IR Inten -- 2.4753 4.1772 6.2278 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.13 0.11 -0.01 0.02 -0.02 0.00 0.00 0.00 2 1 0.17 -0.14 -0.14 -0.05 0.02 0.02 0.00 0.00 0.00 3 6 -0.13 -0.01 -0.15 0.02 0.00 0.02 0.00 0.00 0.00 4 1 -0.48 0.14 -0.03 0.07 -0.02 0.01 0.01 0.00 0.00 5 6 0.10 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 6 6 0.04 0.06 0.09 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 7 1 0.27 0.32 0.00 -0.06 -0.07 0.02 0.00 -0.01 0.00 8 1 0.25 -0.08 0.06 -0.05 0.01 -0.01 0.01 0.02 -0.02 9 6 -0.09 0.06 0.01 0.02 -0.01 0.00 0.01 0.01 0.00 10 8 -0.03 -0.02 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 11 8 -0.07 0.03 -0.02 0.01 -0.01 0.00 0.03 0.03 -0.04 12 6 0.11 -0.06 0.02 -0.02 0.01 0.00 -0.06 -0.08 0.08 13 1 0.12 -0.04 0.02 -0.02 0.00 0.00 0.08 0.18 -0.16 14 1 0.01 0.02 0.00 0.01 -0.01 0.00 -0.49 0.35 -0.28 15 1 0.06 -0.01 0.02 -0.02 0.00 0.00 0.68 -0.12 0.04 16 6 0.06 0.08 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 17 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.06 0.11 -0.02 0.03 0.00 0.05 0.00 0.00 0.00 19 6 -0.10 -0.15 0.01 -0.06 0.00 -0.11 0.00 0.00 0.00 20 1 -0.01 -0.32 0.12 0.10 -0.06 0.24 0.00 0.00 0.00 21 1 0.06 -0.16 0.05 -0.01 -0.56 0.26 0.00 -0.01 0.01 22 1 0.14 0.22 -0.02 0.23 0.67 0.03 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 1093.8259 1119.4042 1121.0586 Red. masses -- 4.1914 1.9426 2.3004 Frc consts -- 2.9547 1.4342 1.7033 IR Inten -- 6.9259 123.8471 64.9876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.05 0.01 -0.01 0.01 -0.02 0.02 -0.02 2 1 -0.56 -0.05 -0.11 0.15 0.00 0.03 -0.06 0.02 0.00 3 6 0.02 0.02 0.07 -0.01 0.01 -0.02 0.04 -0.01 0.03 4 1 0.13 -0.02 0.01 -0.09 0.05 0.00 0.17 -0.10 0.01 5 6 0.02 -0.11 0.05 -0.01 0.03 0.00 -0.03 0.00 0.01 6 6 -0.08 -0.03 -0.08 0.00 0.01 0.01 0.01 -0.01 -0.01 7 1 -0.09 -0.34 -0.06 0.04 0.11 -0.01 -0.11 -0.19 -0.02 8 1 -0.24 0.08 -0.06 0.00 0.02 0.00 -0.01 0.00 0.00 9 6 0.09 -0.05 0.00 -0.02 0.02 0.00 0.02 -0.02 0.00 10 8 0.03 0.03 0.05 -0.01 -0.01 -0.02 0.01 0.02 0.02 11 8 0.12 -0.07 0.01 0.09 0.00 0.06 -0.14 0.02 -0.08 12 6 -0.15 0.08 -0.03 -0.09 -0.02 -0.08 0.15 0.01 0.11 13 1 -0.11 0.04 -0.02 0.34 -0.10 0.13 -0.45 0.13 -0.17 14 1 -0.03 -0.02 -0.02 -0.20 0.13 0.06 0.28 -0.18 -0.08 15 1 -0.03 0.00 -0.03 -0.14 0.17 0.02 0.20 -0.24 -0.03 16 6 0.05 0.13 -0.07 -0.02 -0.05 0.02 -0.01 -0.01 -0.01 17 8 -0.06 0.05 0.04 0.04 -0.03 -0.02 0.02 -0.01 -0.01 18 8 0.10 0.19 -0.08 -0.05 0.11 0.03 -0.03 0.11 0.01 19 6 -0.10 -0.24 0.10 0.08 -0.12 -0.04 0.05 -0.13 -0.02 20 1 -0.07 -0.35 0.01 0.05 0.59 -0.04 0.04 0.43 -0.03 21 1 0.10 0.14 -0.11 -0.25 -0.32 0.11 -0.19 -0.24 0.07 22 1 0.06 -0.12 -0.05 -0.19 -0.16 0.18 -0.15 -0.14 0.14 34 35 36 A A A Frequencies -- 1132.6499 1191.4102 1199.7917 Red. masses -- 2.3183 1.8897 2.7580 Frc consts -- 1.7523 1.5804 2.3391 IR Inten -- 15.3720 116.1174 367.3680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.03 0.01 -0.02 -0.01 0.02 -0.06 0.03 2 1 -0.20 0.04 -0.05 -0.18 -0.03 -0.04 -0.01 -0.06 -0.06 3 6 0.09 -0.04 0.05 0.02 0.02 0.04 -0.02 -0.01 -0.03 4 1 0.25 -0.10 0.00 0.18 -0.09 0.04 -0.39 0.24 -0.02 5 6 -0.02 -0.04 0.01 0.00 0.00 0.01 0.05 -0.02 0.03 6 6 0.11 -0.03 0.04 0.00 0.02 0.01 -0.03 -0.01 -0.03 7 1 -0.25 -0.49 -0.01 -0.12 -0.24 -0.03 -0.12 -0.39 -0.09 8 1 0.23 -0.10 0.03 0.69 -0.45 0.03 -0.43 0.24 -0.01 9 6 -0.03 -0.01 -0.03 -0.12 0.12 0.05 0.08 -0.07 -0.02 10 8 -0.04 -0.04 -0.07 -0.01 -0.01 -0.02 0.01 0.01 0.02 11 8 -0.08 0.13 0.08 0.06 -0.08 -0.05 -0.02 0.04 0.02 12 6 0.08 -0.11 -0.05 -0.04 0.03 0.01 0.01 -0.01 -0.01 13 1 0.41 -0.13 0.13 0.02 -0.01 0.03 -0.02 0.00 -0.01 14 1 -0.23 0.21 0.10 0.10 -0.11 -0.09 -0.06 0.06 0.05 15 1 -0.16 0.23 0.09 0.07 -0.15 -0.07 -0.04 0.07 0.03 16 6 0.00 0.03 -0.03 0.08 0.07 -0.06 0.18 0.18 -0.14 17 8 -0.03 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 18 8 0.02 0.02 -0.01 -0.06 -0.03 0.04 -0.14 -0.07 0.09 19 6 -0.02 -0.02 0.02 0.02 0.02 -0.02 0.05 0.05 -0.04 20 1 -0.01 -0.08 0.00 0.02 -0.01 0.02 0.04 -0.08 0.05 21 1 0.03 0.04 -0.02 -0.10 -0.07 0.04 -0.26 -0.14 0.09 22 1 0.02 0.00 -0.02 -0.10 -0.04 0.08 -0.25 -0.08 0.20 37 38 39 A A A Frequencies -- 1210.6019 1237.3225 1237.7242 Red. masses -- 1.1505 1.0567 1.0567 Frc consts -- 0.9935 0.9531 0.9538 IR Inten -- 53.5471 30.3480 34.8125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.65 0.04 0.19 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.19 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.28 -0.59 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.11 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.04 0.04 13 1 0.02 0.00 0.02 0.03 0.04 -0.03 0.33 0.50 -0.43 14 1 0.04 -0.05 -0.05 0.02 -0.02 -0.03 0.24 -0.28 -0.33 15 1 0.02 -0.07 -0.03 -0.02 0.03 0.01 -0.18 0.37 0.18 16 6 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.03 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 -0.01 -0.01 0.01 -0.03 0.00 -0.06 0.00 0.00 0.00 20 1 -0.01 0.01 -0.02 0.29 0.10 0.66 -0.02 0.00 -0.05 21 1 0.06 0.03 -0.02 0.51 0.12 -0.09 -0.03 -0.01 0.01 22 1 0.06 0.01 -0.05 -0.32 -0.17 0.20 0.03 0.01 -0.02 40 41 42 A A A Frequencies -- 1246.5922 1247.5344 1269.0497 Red. masses -- 1.0706 1.0882 1.4103 Frc consts -- 0.9802 0.9979 1.3382 IR Inten -- 18.4842 51.8777 116.4401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.05 -0.02 2 1 0.07 0.00 0.03 -0.09 -0.01 -0.03 0.35 -0.01 0.12 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.10 0.04 -0.06 4 1 0.04 -0.03 0.01 -0.06 0.05 0.00 0.67 -0.57 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 6 6 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.04 0.08 0.05 7 1 -0.02 -0.05 0.00 0.00 -0.01 -0.01 0.00 -0.04 0.00 8 1 0.09 -0.06 0.00 -0.01 0.00 0.00 -0.02 0.07 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.05 -0.02 10 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 12 6 -0.01 -0.04 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 13 1 -0.28 0.07 -0.18 0.03 -0.01 0.03 0.01 0.00 0.01 14 1 0.05 -0.02 0.63 -0.01 0.01 -0.07 -0.05 0.05 -0.08 15 1 0.35 0.52 0.22 -0.04 -0.07 -0.03 -0.10 -0.03 -0.01 16 6 0.00 0.00 0.00 0.02 0.02 -0.01 0.03 0.03 -0.02 17 8 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 18 8 0.00 0.00 0.00 -0.03 0.00 0.02 -0.01 0.00 0.01 19 6 -0.01 0.00 0.00 -0.05 0.02 0.03 0.00 0.00 0.00 20 1 -0.01 0.04 -0.01 -0.07 0.31 -0.09 -0.01 -0.01 -0.01 21 1 0.07 -0.04 0.03 0.49 -0.32 0.22 0.02 -0.05 0.04 22 1 0.04 -0.04 -0.07 0.29 -0.34 -0.51 0.00 -0.05 -0.03 43 44 45 A A A Frequencies -- 1293.1427 1332.0251 1336.1310 Red. masses -- 1.6296 1.1905 1.2627 Frc consts -- 1.6055 1.2445 1.3282 IR Inten -- 190.6547 18.7280 126.4204 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.04 0.02 -0.01 -0.02 0.00 -0.01 2 1 0.28 0.01 0.11 0.15 0.03 0.05 0.12 0.01 0.04 3 6 0.00 0.07 0.04 0.02 0.00 0.01 0.00 0.02 0.01 4 1 -0.24 0.22 0.04 -0.02 0.03 0.01 -0.03 0.03 0.01 5 6 0.00 -0.01 0.00 -0.01 -0.04 0.00 0.00 -0.02 0.00 6 6 -0.12 0.01 -0.06 0.00 -0.01 -0.01 -0.03 0.00 -0.01 7 1 0.00 -0.01 0.01 0.07 0.13 0.01 0.04 0.07 0.00 8 1 0.60 -0.44 -0.03 0.03 -0.02 -0.01 0.11 -0.08 -0.01 9 6 0.11 -0.11 -0.03 0.00 0.00 0.00 0.06 -0.05 -0.02 10 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 11 8 -0.01 0.03 0.03 -0.01 0.00 0.00 -0.05 0.05 0.02 12 6 0.03 -0.01 0.01 -0.01 0.00 0.00 -0.07 0.04 -0.01 13 1 -0.16 0.03 -0.07 0.05 -0.01 0.03 0.48 -0.09 0.25 14 1 -0.18 0.18 -0.11 0.05 -0.05 0.02 0.38 -0.38 0.12 15 1 -0.27 0.02 0.01 0.06 -0.02 -0.01 0.52 -0.16 -0.07 16 6 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 17 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.03 0.04 -0.02 -0.01 -0.01 0.00 19 6 0.00 -0.01 0.00 0.02 0.07 -0.02 0.00 -0.01 0.00 20 1 0.00 0.03 0.00 0.04 -0.54 0.03 -0.01 0.09 -0.01 21 1 0.01 0.03 -0.02 -0.15 -0.46 0.29 0.03 0.08 -0.05 22 1 0.02 0.03 0.00 -0.28 -0.48 -0.01 0.05 0.08 0.00 46 47 48 A A A Frequencies -- 1356.6483 1780.1139 1799.2632 Red. masses -- 2.2812 9.6470 10.9078 Frc consts -- 2.4737 18.0110 20.8054 IR Inten -- 128.1775 112.0687 163.5011 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.07 0.06 -0.26 -0.19 -0.06 0.40 0.15 0.09 2 1 -0.55 -0.08 -0.16 0.17 -0.08 0.09 0.05 0.16 -0.03 3 6 -0.10 0.01 -0.04 -0.27 0.41 0.17 -0.24 0.24 0.06 4 1 -0.01 -0.04 -0.03 0.21 -0.01 0.17 -0.01 0.11 0.10 5 6 0.03 0.18 -0.02 0.27 0.22 0.04 -0.31 -0.20 -0.05 6 6 -0.05 0.04 0.00 0.30 -0.40 -0.16 0.13 -0.21 -0.12 7 1 -0.31 -0.57 0.03 0.08 -0.12 0.08 -0.06 0.14 -0.06 8 1 0.07 -0.04 0.02 -0.15 -0.10 -0.19 -0.22 0.02 -0.06 9 6 0.05 -0.05 -0.02 -0.05 0.01 -0.02 0.19 0.13 0.26 10 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.12 -0.09 -0.17 11 8 -0.01 0.02 0.01 -0.02 0.01 0.00 -0.01 0.00 -0.01 12 6 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.01 13 1 0.11 -0.02 0.06 0.00 0.00 0.00 -0.05 0.02 -0.02 14 1 0.07 -0.07 0.02 0.01 -0.01 0.00 -0.01 0.01 0.02 15 1 0.10 -0.04 -0.02 0.01 -0.01 0.00 -0.01 0.02 0.01 16 6 -0.09 -0.09 0.04 -0.05 0.02 0.02 0.21 -0.24 -0.10 17 8 0.01 -0.01 -0.01 0.03 -0.03 -0.01 -0.14 0.17 0.08 18 8 0.03 0.02 -0.02 0.00 -0.01 0.00 -0.01 0.02 0.00 19 6 0.01 0.03 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 20 1 0.02 -0.18 0.01 0.00 -0.01 0.00 0.01 0.05 -0.01 21 1 -0.06 -0.13 0.08 0.00 0.00 0.00 0.02 0.00 0.00 22 1 -0.09 -0.14 0.01 0.00 0.00 0.00 0.02 0.01 -0.01 49 50 51 A A A Frequencies -- 1802.9743 1814.8053 2673.7487 Red. masses -- 11.8809 11.1944 1.0908 Frc consts -- 22.7551 21.7226 4.5945 IR Inten -- 390.5516 138.4391 57.1785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.06 -0.04 0.32 0.13 0.08 0.00 0.00 0.00 2 1 0.01 -0.07 0.03 0.07 0.13 0.01 0.00 0.00 0.00 3 6 0.07 -0.05 -0.01 -0.14 0.13 0.02 0.00 0.00 0.00 4 1 0.03 -0.08 -0.05 -0.03 0.10 0.06 0.00 0.00 0.00 5 6 0.13 0.05 0.02 -0.24 -0.29 -0.03 0.00 0.00 0.00 6 6 -0.11 0.06 -0.02 0.11 -0.12 -0.03 0.00 0.00 0.00 7 1 -0.01 -0.11 0.04 -0.22 -0.07 -0.03 0.00 0.00 0.00 8 1 -0.15 0.16 0.02 0.02 -0.09 -0.12 0.01 0.01 0.01 9 6 0.40 0.23 0.50 -0.11 -0.05 -0.12 0.00 0.00 0.00 10 8 -0.23 -0.17 -0.33 0.05 0.04 0.08 0.00 0.00 0.00 11 8 -0.01 -0.02 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 12 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 13 1 -0.09 0.03 -0.04 0.02 -0.01 0.01 0.00 0.01 0.00 14 1 -0.03 0.03 0.03 0.01 -0.01 -0.01 -0.05 -0.05 0.00 15 1 -0.02 0.05 0.02 0.01 -0.01 0.00 0.00 -0.03 0.06 16 6 -0.21 0.26 0.11 -0.31 0.49 0.17 0.00 0.00 0.00 17 8 0.14 -0.17 -0.08 0.22 -0.27 -0.13 0.00 0.00 0.00 18 8 0.01 -0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 19 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.03 0.01 0.08 20 1 0.00 -0.05 0.01 -0.01 -0.08 0.01 0.04 0.00 0.03 21 1 -0.03 -0.01 0.00 -0.05 -0.02 0.01 0.02 -0.39 -0.61 22 1 -0.02 -0.01 0.02 -0.04 -0.02 0.02 -0.46 0.27 -0.41 52 53 54 A A A Frequencies -- 2674.8021 2689.6332 2690.2612 Red. masses -- 1.0907 1.0920 1.0918 Frc consts -- 4.5977 4.6545 4.6556 IR Inten -- 66.6844 67.5152 57.4612 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.03 0.05 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 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 6 -0.04 -0.06 0.05 0.00 0.00 0.00 0.01 0.05 0.07 13 1 -0.02 -0.03 0.02 0.00 0.01 0.01 0.15 -0.55 -0.52 14 1 0.49 0.50 -0.01 0.01 0.01 0.00 -0.31 -0.31 0.06 15 1 0.00 0.26 -0.65 0.00 0.00 0.00 0.02 0.21 -0.39 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.01 0.08 -0.03 -0.03 0.00 0.00 0.00 20 1 0.01 0.00 0.00 -0.70 -0.02 0.31 -0.01 0.00 0.00 21 1 0.00 -0.04 -0.06 0.03 0.21 0.36 0.00 0.00 0.00 22 1 -0.04 0.02 -0.04 -0.30 0.17 -0.33 -0.01 0.00 -0.01 55 56 57 A A A Frequencies -- 2696.0583 2714.0335 2719.6890 Red. masses -- 1.0702 1.0713 1.0727 Frc consts -- 4.5834 4.6495 4.6750 IR Inten -- 40.0442 42.3167 250.7682 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.00 2 1 0.00 0.08 -0.01 -0.02 0.72 -0.10 -0.01 0.55 -0.07 3 6 0.01 0.02 0.02 0.02 0.02 0.03 -0.02 -0.03 -0.04 4 1 -0.18 -0.24 -0.33 -0.21 -0.30 -0.40 0.27 0.38 0.51 5 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.01 -0.01 6 6 -0.02 -0.04 -0.05 0.01 0.02 0.02 -0.01 -0.02 -0.02 7 1 -0.04 0.02 -0.01 0.22 -0.11 0.07 0.28 -0.14 0.09 8 1 0.32 0.51 0.64 -0.11 -0.19 -0.24 0.11 0.19 0.23 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 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 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.04 0.04 0.00 -0.01 0.00 0.00 0.01 0.01 14 1 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3777 2756.8496 2757.4492 Red. masses -- 1.0742 1.0221 1.0221 Frc consts -- 4.7427 4.5769 4.5787 IR Inten -- 226.4434 34.6813 22.8048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.39 0.05 0.00 -0.02 0.00 0.00 -0.02 0.00 3 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.05 -0.07 -0.09 0.00 0.00 -0.01 -0.01 -0.01 -0.01 5 6 -0.06 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.78 -0.39 0.25 0.02 -0.01 0.01 0.03 -0.01 0.01 8 1 0.01 0.01 0.01 0.00 0.00 0.00 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 8 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 0.01 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.02 0.00 13 1 0.00 -0.01 -0.01 0.03 -0.12 -0.12 -0.10 0.43 0.41 14 1 0.01 0.01 0.00 0.10 0.11 -0.01 -0.36 -0.38 0.03 15 1 0.00 -0.01 0.02 -0.01 -0.06 0.14 0.02 0.20 -0.49 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 -0.01 0.00 20 1 -0.02 0.00 0.01 0.56 0.00 -0.24 0.16 0.00 -0.07 21 1 0.00 -0.01 -0.02 -0.01 0.26 0.44 0.00 0.07 0.13 22 1 0.02 -0.01 0.02 -0.37 0.20 -0.34 -0.10 0.06 -0.10 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 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 -- 1083.840514275.127074968.20155 X 0.99997 -0.00403 -0.00598 Y 0.00392 0.99982 -0.01832 Z 0.00606 0.01829 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07991 0.02026 0.01743 Rotational constants (GHZ): 1.66514 0.42215 0.36326 Zero-point vibrational energy 411084.3 (Joules/Mol) 98.25150 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.40 29.76 34.93 38.38 85.29 (Kelvin) 141.25 158.36 190.38 241.08 272.37 315.17 375.72 404.90 514.85 573.81 629.21 784.49 857.76 897.60 966.34 1052.98 1204.57 1320.65 1355.06 1381.41 1410.20 1419.43 1531.40 1538.20 1539.12 1573.77 1610.57 1612.95 1629.63 1714.17 1726.23 1741.78 1780.23 1780.81 1793.57 1794.92 1825.88 1860.54 1916.48 1922.39 1951.91 2561.18 2588.74 2594.07 2611.10 3846.92 3848.44 3869.78 3870.68 3879.02 3904.88 3913.02 3938.47 3966.49 3967.35 Zero-point correction= 0.156574 (Hartree/Particle) Thermal correction to Energy= 0.170863 Thermal correction to Enthalpy= 0.171807 Thermal correction to Gibbs Free Energy= 0.110380 Sum of electronic and zero-point Energies= -0.068412 Sum of electronic and thermal Energies= -0.054123 Sum of electronic and thermal Enthalpies= -0.053178 Sum of electronic and thermal Free Energies= -0.114606 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.218 46.795 129.284 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 31.510 Vibrational 105.441 40.833 56.474 Vibration 1 0.593 1.986 7.045 Vibration 2 0.593 1.986 6.567 Vibration 3 0.593 1.985 6.249 Vibration 4 0.593 1.984 6.063 Vibration 5 0.597 1.974 4.481 Vibration 6 0.604 1.950 3.490 Vibration 7 0.606 1.941 3.268 Vibration 8 0.612 1.921 2.912 Vibration 9 0.624 1.882 2.463 Vibration 10 0.633 1.855 2.235 Vibration 11 0.647 1.812 1.967 Vibration 12 0.669 1.744 1.654 Vibration 13 0.681 1.708 1.525 Vibration 14 0.733 1.559 1.131 Vibration 15 0.765 1.473 0.967 Vibration 16 0.798 1.389 0.835 Vibration 17 0.900 1.150 0.554 Vibration 18 0.954 1.040 0.456 Q Log10(Q) Ln(Q) Total Bot 0.169394D-50 -50.771101 -116.904780 Total V=0 0.176873D+22 21.247661 48.924548 Vib (Bot) 0.113148D-64 -64.946354 -149.544508 Vib (Bot) 1 0.127399D+02 1.105167 2.544742 Vib (Bot) 2 0.100141D+02 1.000613 2.303998 Vib (Bot) 3 0.853025D+01 0.930962 2.143619 Vib (Bot) 4 0.776343D+01 0.890053 2.049424 Vib (Bot) 5 0.348394D+01 0.542070 1.248163 Vib (Bot) 6 0.209124D+01 0.320404 0.737757 Vib (Bot) 7 0.186083D+01 0.269706 0.621021 Vib (Bot) 8 0.153981D+01 0.187467 0.431659 Vib (Bot) 9 0.120368D+01 0.080513 0.185388 Vib (Bot) 10 0.105750D+01 0.024279 0.055904 Vib (Bot) 11 0.903333D+00 -0.044152 -0.101664 Vib (Bot) 12 0.743369D+00 -0.128796 -0.296563 Vib (Bot) 13 0.682663D+00 -0.165794 -0.381754 Vib (Bot) 14 0.512949D+00 -0.289926 -0.667579 Vib (Bot) 15 0.447299D+00 -0.349402 -0.804527 Vib (Bot) 16 0.396139D+00 -0.402153 -0.925991 Vib (Bot) 17 0.289127D+00 -0.538911 -1.240889 Vib (Bot) 18 0.251447D+00 -0.599553 -1.380522 Vib (V=0) 0.118143D+08 7.072408 16.284820 Vib (V=0) 1 0.132497D+02 1.122208 2.583978 Vib (V=0) 2 0.105266D+02 1.022288 2.353906 Vib (V=0) 3 0.904489D+01 0.956403 2.202200 Vib (V=0) 4 0.827951D+01 0.918005 2.113784 Vib (V=0) 5 0.401963D+01 0.604186 1.391190 Vib (V=0) 6 0.265018D+01 0.423276 0.974628 Vib (V=0) 7 0.242683D+01 0.385039 0.886586 Vib (V=0) 8 0.211896D+01 0.326122 0.750923 Vib (V=0) 9 0.180340D+01 0.256093 0.589675 Vib (V=0) 10 0.166974D+01 0.222650 0.512669 Vib (V=0) 11 0.153248D+01 0.185394 0.426886 Vib (V=0) 12 0.139588D+01 0.144847 0.333524 Vib (V=0) 13 0.134618D+01 0.129105 0.297274 Vib (V=0) 14 0.121632D+01 0.085048 0.195831 Vib (V=0) 15 0.117088D+01 0.068511 0.157754 Vib (V=0) 16 0.113791D+01 0.056107 0.129191 Vib (V=0) 17 0.107758D+01 0.032448 0.074714 Vib (V=0) 18 0.105967D+01 0.025169 0.057953 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.171753D+07 6.234903 14.356395 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001062 0.000000506 -0.000001957 2 1 0.000000056 0.000000042 0.000000103 3 6 -0.000000329 0.000001084 0.000001268 4 1 0.000000120 -0.000000299 -0.000000300 5 6 -0.000000949 0.000000376 -0.000002788 6 6 0.000000733 -0.000002388 0.000003248 7 1 0.000000193 -0.000000086 0.000001379 8 1 -0.000001069 0.000001598 -0.000002868 9 6 -0.000001571 -0.000000987 -0.000004251 10 8 -0.000000155 -0.000000081 0.000003113 11 8 -0.000000900 -0.000001720 0.000006262 12 6 0.000001151 0.000002598 -0.000005393 13 1 0.000003910 0.000000337 0.000000519 14 1 -0.000000719 -0.000000844 -0.000001023 15 1 -0.000001306 0.000000614 0.000000827 16 6 -0.000002036 -0.000000911 0.000005451 17 8 0.000001458 0.000000127 -0.000002475 18 8 0.000001365 -0.000000058 -0.000001068 19 6 -0.000001127 0.000000079 -0.000000133 20 1 -0.000000054 0.000000773 -0.000000183 21 1 -0.000000079 -0.000000508 0.000000157 22 1 0.000000246 -0.000000250 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006262 RMS 0.000001859 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006980 RMS 0.000001476 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 --- 0.00004 0.00011 0.00098 0.00124 0.00368 Eigenvalues --- 0.01568 0.01586 0.01759 0.02200 0.02341 Eigenvalues --- 0.02388 0.03121 0.03452 0.05052 0.05075 Eigenvalues --- 0.05998 0.06004 0.06044 0.06048 0.10631 Eigenvalues --- 0.10708 0.10862 0.11319 0.11399 0.11450 Eigenvalues --- 0.12157 0.12636 0.13100 0.13909 0.14210 Eigenvalues --- 0.14304 0.14626 0.14817 0.14851 0.17334 Eigenvalues --- 0.17666 0.21461 0.21528 0.23947 0.25873 Eigenvalues --- 0.25895 0.26289 0.26306 0.26642 0.27085 Eigenvalues --- 0.27240 0.27711 0.27735 0.33972 0.36722 Eigenvalues --- 0.37284 0.41362 0.42181 0.44173 0.50378 Eigenvalues --- 0.50468 0.76725 0.79878 0.90673 0.91134 Angle between quadratic step and forces= 87.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00156776 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 R2 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R3 2.52713 0.00000 0.00000 0.00000 0.00000 2.52713 R4 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 R5 2.52802 0.00000 0.00000 0.00000 0.00000 2.52802 R6 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 R7 2.79475 0.00000 0.00000 0.00000 0.00000 2.79475 R8 2.08060 0.00000 0.00000 -0.00001 -0.00001 2.08059 R9 2.79607 0.00000 0.00000 0.00000 0.00000 2.79607 R10 2.28884 0.00000 0.00000 0.00000 0.00000 2.28883 R11 2.60198 0.00000 0.00000 0.00000 0.00000 2.60199 R12 2.74538 0.00000 0.00000 0.00000 0.00000 2.74538 R13 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 R14 2.06829 0.00000 0.00000 0.00002 0.00002 2.06831 R15 2.06825 0.00000 0.00000 -0.00002 -0.00002 2.06823 R16 2.28519 0.00000 0.00000 0.00000 0.00000 2.28518 R17 2.60571 0.00000 0.00000 0.00001 0.00001 2.60572 R18 2.74637 0.00000 0.00000 0.00000 0.00000 2.74637 R19 2.06946 0.00000 0.00000 0.00000 0.00000 2.06947 R20 2.06910 0.00000 0.00000 0.00000 0.00000 2.06909 R21 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A1 1.97806 0.00000 0.00000 0.00000 0.00000 1.97806 A2 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A3 2.22184 0.00000 0.00000 0.00000 0.00000 2.22184 A4 1.99712 0.00000 0.00000 0.00000 0.00000 1.99713 A5 2.17637 0.00000 0.00000 -0.00001 -0.00001 2.17637 A6 2.10929 0.00000 0.00000 0.00000 0.00000 2.10929 A7 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A8 2.18149 0.00000 0.00000 0.00001 0.00001 2.18149 A9 1.98112 0.00000 0.00000 -0.00001 -0.00001 1.98111 A10 2.15907 0.00000 0.00000 0.00001 0.00001 2.15907 A11 2.10279 0.00000 0.00000 0.00000 0.00000 2.10279 A12 2.02118 0.00000 0.00000 -0.00001 -0.00001 2.02118 A13 2.25878 0.00000 0.00000 0.00000 0.00000 2.25878 A14 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A15 2.12635 0.00000 0.00000 0.00000 0.00000 2.12634 A16 2.03329 -0.00001 0.00000 -0.00001 -0.00001 2.03327 A17 1.78816 -0.00001 0.00000 -0.00002 -0.00002 1.78814 A18 1.91601 0.00000 0.00000 0.00026 0.00026 1.91627 A19 1.91013 0.00000 0.00000 -0.00024 -0.00024 1.90988 A20 1.95655 0.00000 0.00000 0.00002 0.00002 1.95658 A21 1.95478 0.00000 0.00000 -0.00001 -0.00001 1.95477 A22 1.93270 0.00000 0.00000 -0.00001 -0.00001 1.93269 A23 2.26954 0.00000 0.00000 0.00002 0.00002 2.26957 A24 1.88825 0.00000 0.00000 -0.00002 -0.00002 1.88824 A25 2.12477 0.00000 0.00000 0.00000 0.00000 2.12476 A26 2.03420 0.00000 0.00000 0.00000 0.00000 2.03420 A27 1.78923 0.00000 0.00000 -0.00001 -0.00001 1.78922 A28 1.92014 0.00000 0.00000 -0.00001 -0.00001 1.92013 A29 1.90512 0.00000 0.00000 0.00002 0.00002 1.90514 A30 1.95649 0.00000 0.00000 0.00000 0.00000 1.95650 A31 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A32 1.93279 0.00000 0.00000 0.00000 0.00000 1.93279 D1 0.78898 0.00000 0.00000 0.00001 0.00001 0.78898 D2 -2.32240 0.00000 0.00000 0.00000 0.00000 -2.32240 D3 -2.32362 0.00000 0.00000 -0.00002 -0.00002 -2.32364 D4 0.84819 0.00000 0.00000 -0.00003 -0.00003 0.84816 D5 -0.02611 0.00000 0.00000 0.00003 0.00003 -0.02608 D6 3.13021 0.00000 0.00000 0.00003 0.00003 3.13024 D7 3.08494 0.00000 0.00000 0.00006 0.00006 3.08500 D8 -0.04193 0.00000 0.00000 0.00006 0.00006 -0.04187 D9 -0.05488 0.00000 0.00000 0.00000 0.00000 -0.05487 D10 3.10551 0.00000 0.00000 0.00000 0.00000 3.10551 D11 3.11877 0.00000 0.00000 -0.00001 -0.00001 3.11876 D12 -0.00403 0.00000 0.00000 -0.00001 -0.00001 -0.00404 D13 -0.82751 0.00000 0.00000 0.00008 0.00008 -0.82743 D14 2.35217 0.00000 0.00000 0.00003 0.00003 2.35220 D15 2.32777 0.00000 0.00000 0.00008 0.00008 2.32785 D16 -0.77573 0.00000 0.00000 0.00003 0.00003 -0.77570 D17 0.06904 0.00000 0.00000 -0.00010 -0.00010 0.06894 D18 -3.06551 0.00000 0.00000 0.00001 0.00001 -3.06551 D19 -3.05519 0.00000 0.00000 -0.00010 -0.00010 -3.05529 D20 0.09344 0.00000 0.00000 0.00001 0.00001 0.09345 D21 -3.13372 0.00000 0.00000 0.00025 0.00025 -3.13347 D22 0.01428 0.00000 0.00000 0.00034 0.00034 0.01462 D23 -3.10285 0.00000 0.00000 0.00401 0.00401 -3.09884 D24 -1.02122 0.00000 0.00000 0.00414 0.00414 -1.01708 D25 1.10340 0.00000 0.00000 0.00414 0.00414 1.10754 D26 3.13539 0.00000 0.00000 0.00004 0.00004 3.13543 D27 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D28 -3.02336 0.00000 0.00000 -0.00024 -0.00024 -3.02360 D29 -0.93933 0.00000 0.00000 -0.00025 -0.00025 -0.93958 D30 1.18481 0.00000 0.00000 -0.00024 -0.00024 1.18457 Item Value Threshold Converged? 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