Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8680. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Ele ctrocyclic\IRC Conrotation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=400,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=400,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=400,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=400,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.673 1.98967 -0.17005 H 2.48708 2.68208 -0.29176 C 0.496 1.86565 -0.89534 H 0.30718 2.03391 -1.94243 C -0.40924 1.30772 0.05011 H -0.66581 1.81813 0.98554 C 1.50751 1.07215 0.90616 H 1.79113 1.36428 1.92337 C -1.40373 0.2934 -0.38218 C 1.39824 -0.39881 0.75118 O -1.39545 -0.44053 -1.34293 O 0.96145 -1.19213 1.55512 O -2.43219 0.2865 0.53441 O 1.94465 -0.79147 -0.44864 C -3.48042 -0.70082 0.34077 H -3.77558 -0.74573 -0.71292 H -3.10632 -1.67085 0.68401 H -4.28721 -0.32557 0.97885 C 1.77973 -2.19084 -0.81193 H 2.5728 -2.34471 -1.55024 H 1.90045 -2.83807 0.06332 H 0.78203 -2.30127 -1.2538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 400 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.673002 1.989672 -0.170047 2 1 0 2.487084 2.682081 -0.291762 3 6 0 0.495998 1.865654 -0.895337 4 1 0 0.307178 2.033907 -1.942428 5 6 0 -0.409237 1.307723 0.050106 6 1 0 -0.665805 1.818125 0.985535 7 6 0 1.507511 1.072153 0.906164 8 1 0 1.791126 1.364282 1.923366 9 6 0 -1.403731 0.293398 -0.382183 10 6 0 1.398240 -0.398805 0.751180 11 8 0 -1.395448 -0.440527 -1.342926 12 8 0 0.961446 -1.192129 1.555118 13 8 0 -2.432190 0.286497 0.534413 14 8 0 1.944651 -0.791465 -0.448638 15 6 0 -3.480415 -0.700823 0.340772 16 1 0 -3.775580 -0.745734 -0.712924 17 1 0 -3.106321 -1.670853 0.684006 18 1 0 -4.287205 -0.325574 0.978852 19 6 0 1.779728 -2.190837 -0.811932 20 1 0 2.572803 -2.344707 -1.550237 21 1 0 1.900447 -2.838073 0.063320 22 1 0 0.782025 -2.301271 -1.253804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075627 0.000000 3 C 1.388079 2.235012 0.000000 4 H 2.238027 2.810128 1.077201 0.000000 5 C 2.202099 3.224036 1.422884 2.238478 0.000000 6 H 2.614348 3.509789 2.211272 3.092931 1.096068 7 C 1.423889 2.233038 2.213190 3.237321 2.112404 8 H 2.188023 2.669783 3.142263 4.194623 2.890311 9 C 3.519749 4.566445 2.518787 2.896713 1.484839 10 C 2.574680 3.430039 2.941570 3.789991 2.582773 11 O 4.086184 5.092120 3.016020 3.062868 2.443262 12 O 3.688680 4.555002 3.946062 4.802937 3.223832 13 O 4.499963 5.533592 3.621078 4.085624 2.317282 14 O 2.808225 3.519143 3.059153 3.591024 3.193137 15 C 5.835872 6.888772 4.891485 5.199770 3.681152 16 H 6.120801 7.151801 5.009890 5.089892 4.016362 17 H 6.080360 7.154463 5.289415 5.681142 4.067924 18 H 6.496491 7.520069 5.585078 5.933749 4.309160 19 C 4.230847 4.951390 4.255589 4.614638 4.215993 20 H 4.636961 5.182635 4.740164 4.945617 4.979348 21 H 4.838731 5.562583 5.001655 5.504336 4.745781 22 H 4.514483 5.354115 4.192085 4.415139 4.017975 6 7 8 9 10 6 H 0.000000 7 C 2.299147 0.000000 8 H 2.668709 1.095663 0.000000 9 C 2.177149 3.277442 4.082825 0.000000 10 C 3.038089 1.483131 2.153336 3.100758 0.000000 11 O 3.324999 3.971622 4.907163 1.209025 3.491663 12 O 3.469006 2.417913 2.712787 3.399116 1.210978 13 O 2.381074 4.034439 4.574627 1.377652 3.897284 14 O 3.959961 2.345134 3.208928 3.520370 1.375613 15 C 3.831820 5.323769 5.878640 2.413246 4.905194 16 H 4.373653 5.816976 6.510792 2.610527 5.388170 17 H 4.268490 5.372232 5.893475 2.809600 4.681206 18 H 4.208328 5.961347 6.379171 3.248071 5.690473 19 C 5.028250 3.697710 4.485628 4.060852 2.408367 20 H 5.852170 4.340931 5.141355 4.912919 3.234602 21 H 5.395953 4.019285 4.596902 4.574076 2.583678 22 H 4.907166 4.070845 4.954692 3.502793 2.831794 11 12 13 14 15 11 O 0.000000 12 O 3.810317 0.000000 13 O 2.264465 3.839914 0.000000 14 O 3.475510 2.267656 4.613581 0.000000 15 C 2.692523 4.630998 1.452953 5.482949 0.000000 16 H 2.480944 5.270930 2.103817 5.726516 1.095178 17 H 2.923909 4.187450 2.075584 5.250574 1.094858 18 H 3.710273 5.350826 2.003307 6.410211 1.094928 19 C 3.664326 2.696281 5.068538 1.455137 5.587305 20 H 4.406347 3.683495 6.026521 2.005157 6.551314 21 H 4.311459 2.411704 5.362519 2.110133 5.796421 22 H 2.865606 3.025298 4.497270 2.068697 4.824158 16 17 18 19 20 16 H 0.000000 17 H 1.804208 0.000000 18 H 1.816700 1.814166 0.000000 19 C 5.741043 5.136311 6.594982 0.000000 20 H 6.599983 6.139900 7.585044 1.094412 0.000000 21 H 6.098993 5.178357 6.740763 1.095241 1.816326 22 H 4.846030 4.389962 5.880920 1.096749 1.815667 21 22 21 H 0.000000 22 H 1.809376 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2839417 0.7342404 0.6107941 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8309643679 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) = -0.150584717702 A.U. after 17 cycles NFock= 16 Conv=0.76D-08 -V/T= 0.9962 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=1.51D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.45D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.49D-04 Max=6.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.49D-04 Max=2.31D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.57D-05 Max=5.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.99D-06 Max=7.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.36D-06 Max=1.33D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.87D-07 Max=4.93D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=6.63D-08 Max=7.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=9.72D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.88D-09 Max=1.50D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18424 -1.17956 -1.13065 -1.12292 -1.11285 Alpha occ. eigenvalues -- -0.99157 -0.96272 -0.90415 -0.87440 -0.79649 Alpha occ. eigenvalues -- -0.75817 -0.70558 -0.66478 -0.64270 -0.63545 Alpha occ. eigenvalues -- -0.61610 -0.60976 -0.60112 -0.58028 -0.55331 Alpha occ. eigenvalues -- -0.53451 -0.52678 -0.52484 -0.51034 -0.50775 Alpha occ. eigenvalues -- -0.48060 -0.47695 -0.42412 -0.41774 -0.41268 Alpha occ. eigenvalues -- -0.40874 -0.38529 -0.37914 Alpha virt. eigenvalues -- -0.05385 -0.00356 0.03171 0.03831 0.04516 Alpha virt. eigenvalues -- 0.05071 0.10542 0.10890 0.12432 0.12931 Alpha virt. eigenvalues -- 0.13172 0.14279 0.15947 0.16828 0.17533 Alpha virt. eigenvalues -- 0.18559 0.18735 0.19211 0.19379 0.19809 Alpha virt. eigenvalues -- 0.19881 0.19914 0.20419 0.20811 0.21371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127459 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.830348 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.075612 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826590 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.246047 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.801180 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.198234 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.822523 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.390788 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.387261 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.501320 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.515944 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.426820 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.417561 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177983 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847527 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.849922 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843347 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.181847 0.000000 0.000000 0.000000 20 H 0.000000 0.844582 0.000000 0.000000 21 H 0.000000 0.000000 0.844903 0.000000 22 H 0.000000 0.000000 0.000000 0.842201 Mulliken charges: 1 1 C -0.127459 2 H 0.169652 3 C -0.075612 4 H 0.173410 5 C -0.246047 6 H 0.198820 7 C -0.198234 8 H 0.177477 9 C 0.609212 10 C 0.612739 11 O -0.501320 12 O -0.515944 13 O -0.426820 14 O -0.417561 15 C -0.177983 16 H 0.152473 17 H 0.150078 18 H 0.156653 19 C -0.181847 20 H 0.155418 21 H 0.155097 22 H 0.157799 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042193 3 C 0.097798 5 C -0.047227 7 C -0.020757 9 C 0.609212 10 C 0.612739 11 O -0.501320 12 O -0.515944 13 O -0.426820 14 O -0.417561 15 C 0.281221 19 C 0.286467 APT charges: 1 1 C -0.127459 2 H 0.169652 3 C -0.075612 4 H 0.173410 5 C -0.246047 6 H 0.198820 7 C -0.198234 8 H 0.177477 9 C 0.609212 10 C 0.612739 11 O -0.501320 12 O -0.515944 13 O -0.426820 14 O -0.417561 15 C -0.177983 16 H 0.152473 17 H 0.150078 18 H 0.156653 19 C -0.181847 20 H 0.155418 21 H 0.155097 22 H 0.157799 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042193 3 C 0.097798 5 C -0.047227 7 C -0.020757 9 C 0.609212 10 C 0.612739 11 O -0.501320 12 O -0.515944 13 O -0.426820 14 O -0.417561 15 C 0.281221 19 C 0.286467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1261 Y= 1.7931 Z= -0.3174 Tot= 1.8253 N-N= 4.288309643679D+02 E-N=-7.730990137682D+02 KE=-3.963154014060D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.717 11.965 54.104 -4.401 -1.828 74.004 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005566 -0.000001026 -0.000001068 2 1 -0.000000418 -0.000000700 -0.000000031 3 6 0.000003130 -0.000000624 0.000000994 4 1 -0.000000009 0.000000007 0.000000230 5 6 0.000005321 0.000000660 0.000000973 6 1 -0.000000952 0.000000590 -0.000000329 7 6 -0.000001646 0.000000248 -0.000000131 8 1 -0.000000375 0.000000347 0.000000339 9 6 -0.000000585 0.000001793 0.000001614 10 6 0.000001461 0.000000501 -0.000002124 11 8 0.000000678 -0.000001057 -0.000001157 12 8 -0.000000977 -0.000000527 0.000001028 13 8 0.000001956 -0.000000264 -0.000001227 14 8 -0.000001236 -0.000000030 -0.000000071 15 6 -0.000001400 0.000000994 0.000000512 16 1 0.000000575 0.000000481 0.000000718 17 1 0.000000187 -0.000000859 0.000000141 18 1 -0.000000517 -0.000000986 -0.000000158 19 6 0.000000915 0.000000123 0.000000402 20 1 0.000000146 -0.000000503 -0.000000171 21 1 0.000000086 0.000000289 -0.000000134 22 1 -0.000000775 0.000000542 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005566 RMS 0.000001310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1772 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.661668 1.976228 -0.183255 2 1 0 2.486757 2.654178 -0.307126 3 6 0 0.487967 1.857068 -0.903108 4 1 0 0.288242 2.035271 -1.946010 5 6 0 -0.413306 1.290735 0.051885 6 1 0 -0.691058 1.821949 0.970272 7 6 0 1.479026 1.057728 0.898211 8 1 0 1.748434 1.355992 1.917816 9 6 0 -1.411550 0.277823 -0.385983 10 6 0 1.387843 -0.413979 0.744158 11 8 0 -1.406561 -0.453267 -1.348890 12 8 0 0.950206 -1.206431 1.548741 13 8 0 -2.443047 0.273135 0.527927 14 8 0 1.933424 -0.805504 -0.455306 15 6 0 -3.491743 -0.714061 0.334002 16 1 0 -3.786851 -0.758839 -0.719682 17 1 0 -3.117812 -1.684116 0.677344 18 1 0 -4.298400 -0.338588 0.972126 19 6 0 1.768235 -2.204794 -0.818628 20 1 0 2.561207 -2.358769 -1.557037 21 1 0 1.888887 -2.852127 0.056581 22 1 0 0.770484 -2.314932 -1.260472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075050 0.000000 3 C 1.382013 2.232877 0.000000 4 H 2.235417 2.811131 1.076704 0.000000 5 C 2.197887 3.224629 1.430048 2.244568 0.000000 6 H 2.624833 3.524607 2.213794 3.083704 1.096708 7 C 1.430583 2.239868 2.205877 3.234679 2.086020 8 H 2.192424 2.679697 3.130090 4.186017 2.856409 9 C 3.517151 4.566189 2.523807 2.900276 1.488022 10 C 2.578404 3.424383 2.946340 3.800652 2.574768 11 O 4.083526 5.089147 3.020863 3.069485 2.447503 12 O 3.692602 4.550773 3.950981 4.812495 3.214899 13 O 4.500555 5.538018 3.625955 4.084780 2.319909 14 O 2.808184 3.506784 3.062542 3.605389 3.187256 15 C 5.836339 6.891918 4.896860 5.200535 3.684504 16 H 6.120025 7.153813 5.015046 5.090905 4.022049 17 H 6.081298 7.155499 5.295230 5.684807 4.068820 18 H 6.497361 7.525390 5.589877 5.931948 4.312250 19 C 4.230366 4.938372 4.259689 4.630284 4.211370 20 H 4.635584 5.166958 4.743335 4.962385 4.975464 21 H 4.839645 5.550597 5.006006 5.518976 4.739559 22 H 4.513165 5.342894 4.196798 4.430213 4.015530 6 7 8 9 10 6 H 0.000000 7 C 2.301845 0.000000 8 H 2.658209 1.095964 0.000000 9 C 2.177811 3.257735 4.056530 0.000000 10 C 3.061426 1.482555 2.154135 3.097162 0.000000 11 O 3.326720 3.957169 4.888638 1.209011 3.491574 12 O 3.492772 2.414385 2.709132 3.394710 1.211139 13 O 2.379908 4.016884 4.546744 1.378129 3.898025 14 O 3.977899 2.347364 3.215275 3.516711 1.374651 15 C 3.831452 5.307176 5.852609 2.414418 4.905980 16 H 4.370394 5.800600 6.486007 2.613059 5.388805 17 H 4.274042 5.356997 5.870381 2.809128 4.681735 18 H 4.204859 5.944226 6.350601 3.249358 5.691310 19 C 5.046082 3.698003 4.490848 4.057290 2.407076 20 H 5.868809 4.344170 5.151180 4.909765 3.233340 21 H 5.416450 4.020360 4.603497 4.570048 2.582319 22 H 4.922002 4.066544 4.953139 3.499770 2.830777 11 12 13 14 15 11 O 0.000000 12 O 3.810232 0.000000 13 O 2.263715 3.839966 0.000000 14 O 3.475351 2.267965 4.613427 0.000000 15 C 2.692233 4.631299 1.453246 5.483047 0.000000 16 H 2.480938 5.271223 2.104116 5.726571 1.095146 17 H 2.923866 4.187635 2.075684 5.250699 1.094859 18 H 3.709852 5.351028 2.003460 6.410242 1.094933 19 C 3.664472 2.696356 5.068357 1.455095 5.587326 20 H 4.406523 3.683621 6.026322 2.005132 6.551282 21 H 4.311596 2.411634 5.362377 2.110137 5.796505 22 H 2.865858 3.025352 4.497027 2.068597 4.824077 16 17 18 19 20 16 H 0.000000 17 H 1.804282 0.000000 18 H 1.816730 1.814148 0.000000 19 C 5.741041 5.136389 6.594967 0.000000 20 H 6.599908 6.139941 7.584986 1.094423 0.000000 21 H 6.099053 5.178478 6.740818 1.095256 1.816364 22 H 4.845946 4.389978 5.880818 1.096751 1.815643 21 22 21 H 0.000000 22 H 1.809429 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2833087 0.7351630 0.6112486 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8843435630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.022448 -0.025533 -0.012445 Rot= 1.000000 0.000038 0.000032 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150869629557 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9962 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=1.51D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.42D-04 Max=6.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.46D-04 Max=2.35D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.58D-05 Max=4.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.18D-06 Max=7.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.44D-06 Max=1.49D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=2.90D-07 Max=5.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=6.48D-08 Max=8.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=1.06D-08 Max=9.44D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.59D-09 Max=1.41D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000358637 0.000079881 -0.002542761 2 1 0.000318762 -0.000544347 -0.000288826 3 6 0.001274867 0.002058326 -0.000654220 4 1 -0.000237290 0.000509955 0.000160846 5 6 0.003184098 -0.001216986 0.003572349 6 1 -0.000437703 0.000474110 -0.000508819 7 6 -0.007009531 -0.000281713 -0.000724978 8 1 -0.001066452 0.000155252 -0.000053389 9 6 0.001568138 -0.000787576 0.001121986 10 6 0.000576550 -0.000626814 -0.000135983 11 8 0.000308318 0.000507526 0.000311754 12 8 0.000231158 -0.000347081 0.000047793 13 8 0.000448195 0.000159103 0.000009090 14 8 0.000228582 -0.000200497 -0.000079789 15 6 0.000138673 0.000166746 -0.000111353 16 1 0.000013565 0.000018923 -0.000007800 17 1 0.000005485 0.000012391 -0.000005299 18 1 0.000016071 0.000021198 -0.000007853 19 6 0.000070847 -0.000129676 -0.000077413 20 1 0.000002650 -0.000014757 -0.000010625 21 1 0.000003673 -0.000014281 -0.000008364 22 1 0.000002706 0.000000317 -0.000006345 ------------------------------------------------------------------- Cartesian Forces: Max 0.007009531 RMS 0.001204764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 1 Maximum DWI gradient std dev = 0.020394911 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17722 NET REACTION COORDINATE UP TO THIS POINT = 0.17722 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.662187 1.976382 -0.189656 2 1 0 2.497594 2.639940 -0.315504 3 6 0 0.491331 1.862101 -0.904510 4 1 0 0.281093 2.050130 -1.942916 5 6 0 -0.405563 1.287545 0.060199 6 1 0 -0.704716 1.838535 0.960470 7 6 0 1.461968 1.056921 0.896414 8 1 0 1.717933 1.360965 1.917973 9 6 0 -1.407719 0.275911 -0.383266 10 6 0 1.389231 -0.415540 0.743773 11 8 0 -1.405988 -0.452336 -1.348315 12 8 0 0.950627 -1.207090 1.548863 13 8 0 -2.442226 0.273430 0.527947 14 8 0 1.933846 -0.805877 -0.455441 15 6 0 -3.491400 -0.713655 0.333731 16 1 0 -3.786463 -0.758291 -0.719934 17 1 0 -3.117643 -1.683738 0.677185 18 1 0 -4.297918 -0.337953 0.971907 19 6 0 1.768410 -2.205100 -0.818813 20 1 0 2.561274 -2.359182 -1.557332 21 1 0 1.888991 -2.852546 0.056337 22 1 0 0.770604 -2.314911 -1.260633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074268 0.000000 3 C 1.376583 2.230931 0.000000 4 H 2.233110 2.812334 1.076030 0.000000 5 C 2.193745 3.224662 1.437080 2.250667 0.000000 6 H 2.635151 3.539088 2.215679 3.073473 1.097073 7 C 1.437026 2.246600 2.198586 3.231520 2.059154 8 H 2.196348 2.689250 3.118029 4.176831 2.822402 9 C 3.514742 4.565599 2.528653 2.903867 1.491436 10 C 2.582070 3.418552 2.951392 3.811272 2.566916 11 O 4.081037 5.085944 3.025459 3.076057 2.451928 12 O 3.696385 4.546275 3.956000 4.821854 3.206022 13 O 4.501245 5.541985 3.630643 4.083906 2.322760 14 O 2.808097 3.494432 3.066044 3.619523 3.181374 15 C 5.836925 6.894647 4.902031 5.201282 3.688090 16 H 6.119430 7.155481 5.019965 5.091947 4.027969 17 H 6.082324 7.156152 5.300889 5.688418 4.069960 18 H 6.498325 7.530222 5.594469 5.930132 4.315539 19 C 4.229883 4.925387 4.263848 4.645718 4.206827 20 H 4.634223 5.151449 4.746586 4.978949 4.971635 21 H 4.840506 5.538598 5.010447 5.533405 4.733429 22 H 4.511886 5.331634 4.201458 4.445077 4.013186 6 7 8 9 10 6 H 0.000000 7 C 2.304245 0.000000 8 H 2.648418 1.096149 0.000000 9 C 2.177529 3.237694 4.030229 0.000000 10 C 3.084222 1.482138 2.154706 3.093744 0.000000 11 O 3.327215 3.942314 4.869865 1.208994 3.491624 12 O 3.515992 2.410998 2.705533 3.390311 1.211237 13 O 2.378145 3.999045 4.519052 1.378593 3.898887 14 O 3.994963 2.349511 3.221012 3.513052 1.373712 15 C 3.830415 5.290313 5.826751 2.415585 4.906890 16 H 4.366283 5.783909 6.461283 2.615596 5.389594 17 H 4.278887 5.341546 5.847441 2.808668 4.682379 18 H 4.200991 5.926859 6.322328 3.250626 5.692251 19 C 5.062922 3.698201 4.495482 4.053753 2.405821 20 H 5.884458 4.347310 5.160277 4.906633 3.232107 21 H 5.436084 4.021444 4.609622 4.566047 2.580954 22 H 4.935684 4.062030 4.951064 3.496744 2.829833 11 12 13 14 15 11 O 0.000000 12 O 3.810109 0.000000 13 O 2.262937 3.840008 0.000000 14 O 3.475156 2.268243 4.613238 0.000000 15 C 2.691935 4.631590 1.453555 5.483119 0.000000 16 H 2.480954 5.271516 2.104430 5.726618 1.095109 17 H 2.923827 4.187820 2.075804 5.250812 1.094859 18 H 3.709417 5.351215 2.003617 6.410238 1.094939 19 C 3.664609 2.696420 5.068168 1.455071 5.587340 20 H 4.406690 3.683741 6.026114 2.005140 6.551240 21 H 4.311721 2.411573 5.362236 2.110161 5.796586 22 H 2.866082 3.025383 4.496754 2.068490 4.823971 16 17 18 19 20 16 H 0.000000 17 H 1.804359 0.000000 18 H 1.816754 1.814124 0.000000 19 C 5.741050 5.136472 6.594941 0.000000 20 H 6.599837 6.139983 7.584915 1.094434 0.000000 21 H 6.099121 5.178605 6.740867 1.095268 1.816397 22 H 4.845852 4.389986 5.880689 1.096760 1.815624 21 22 21 H 0.000000 22 H 1.809489 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2827185 0.7360907 0.6116987 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9426442242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000409 0.000240 -0.000170 Rot= 1.000000 0.000038 0.000032 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151715879875 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9962 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=1.52D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.35D-04 Max=6.43D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.42D-04 Max=2.27D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.56D-05 Max=4.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.41D-06 Max=9.14D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.46D-06 Max=1.57D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=2.86D-07 Max=4.85D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=6.16D-08 Max=7.83D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=9.95D-09 Max=9.60D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000640085 0.000086401 -0.004961498 2 1 0.000678522 -0.001010187 -0.000552697 3 6 0.002458576 0.004040529 -0.001228415 4 1 -0.000476560 0.000999041 0.000259236 5 6 0.006294169 -0.002417124 0.006804194 6 1 -0.000874637 0.000998726 -0.000837570 7 6 -0.013879274 -0.000574712 -0.001576070 8 1 -0.002073457 0.000314648 -0.000058738 9 6 0.003121543 -0.001537465 0.002227291 10 6 0.001120504 -0.001260546 -0.000253430 11 8 0.000634420 0.001022392 0.000639680 12 8 0.000470838 -0.000720050 0.000120912 13 8 0.000898630 0.000323176 0.000024909 14 8 0.000462284 -0.000396698 -0.000142599 15 6 0.000286512 0.000332337 -0.000222977 16 1 0.000026746 0.000037531 -0.000017074 17 1 0.000011041 0.000026317 -0.000010914 18 1 0.000034146 0.000044562 -0.000015210 19 6 0.000146276 -0.000252671 -0.000150815 20 1 0.000004823 -0.000028147 -0.000020433 21 1 0.000007210 -0.000029444 -0.000016802 22 1 0.000007604 0.000001384 -0.000010978 ------------------------------------------------------------------- Cartesian Forces: Max 0.013879274 RMS 0.002368719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001056 at pt 18 Maximum DWI gradient std dev = 0.012494855 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 0.35438 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.662865 1.976442 -0.195829 2 1 0 2.508192 2.625665 -0.323558 3 6 0 0.494428 1.867113 -0.905976 4 1 0 0.273961 2.064863 -1.939730 5 6 0 -0.397735 1.284488 0.068451 6 1 0 -0.718108 1.854349 0.950176 7 6 0 1.444703 1.056155 0.894367 8 1 0 1.687603 1.365737 1.917666 9 6 0 -1.403841 0.274006 -0.380503 10 6 0 1.390615 -0.417112 0.743459 11 8 0 -1.405380 -0.451372 -1.347703 12 8 0 0.951072 -1.207778 1.548989 13 8 0 -2.441376 0.273735 0.527974 14 8 0 1.934277 -0.806244 -0.455560 15 6 0 -3.491035 -0.713238 0.333452 16 1 0 -3.786058 -0.757727 -0.720192 17 1 0 -3.117475 -1.683350 0.677023 18 1 0 -4.297401 -0.337280 0.971682 19 6 0 1.768597 -2.205410 -0.818997 20 1 0 2.561344 -2.359598 -1.557633 21 1 0 1.889102 -2.852984 0.056082 22 1 0 0.770728 -2.314878 -1.260788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073490 0.000000 3 C 1.371681 2.229317 0.000000 4 H 2.231158 2.813947 1.075341 0.000000 5 C 2.189685 3.224413 1.443924 2.256757 0.000000 6 H 2.645235 3.553356 2.217139 3.062690 1.097643 7 C 1.443278 2.253378 2.191326 3.228039 2.031958 8 H 2.200099 2.698864 3.106123 4.167333 2.788339 9 C 3.512418 4.564816 2.533286 2.907469 1.494952 10 C 2.585630 3.412623 2.956598 3.821861 2.559155 11 O 4.078631 5.082625 3.029814 3.082551 2.456431 12 O 3.700040 4.541623 3.961103 4.831130 3.197290 13 O 4.501989 5.545710 3.635108 4.082984 2.325780 14 O 2.807929 3.482068 3.069671 3.633547 3.175536 15 C 5.837569 6.897149 4.906966 5.201961 3.691834 16 H 6.118938 7.156972 5.024626 5.092940 4.034022 17 H 6.083388 7.156598 5.306366 5.691953 4.071290 18 H 6.499321 7.534772 5.598801 5.928234 4.318953 19 C 4.229350 4.912407 4.268081 4.661031 4.202374 20 H 4.632820 5.136011 4.749936 4.995395 4.967863 21 H 4.841281 5.526571 5.014976 5.547716 4.727414 22 H 4.510596 5.320352 4.206101 4.459806 4.010937 6 7 8 9 10 6 H 0.000000 7 C 2.306075 0.000000 8 H 2.638604 1.096349 0.000000 9 C 2.176791 3.217336 4.003809 0.000000 10 C 3.106281 1.481963 2.155346 3.090294 0.000000 11 O 3.327002 3.927148 4.850884 1.208987 3.491665 12 O 3.538554 2.407819 2.702107 3.385888 1.211292 13 O 2.376183 3.980959 4.491346 1.379061 3.899726 14 O 4.011234 2.351705 3.226539 3.509360 1.372822 15 C 3.829096 5.273224 5.800877 2.416767 4.907780 16 H 4.361810 5.766960 6.436487 2.618171 5.390384 17 H 4.283326 5.325936 5.824509 2.808228 4.683017 18 H 4.197027 5.909264 6.294079 3.251887 5.693152 19 C 5.078910 3.698423 4.499887 4.050203 2.404610 20 H 5.899260 4.350467 5.169066 4.903488 3.230926 21 H 5.454900 4.022634 4.615594 4.562032 2.579622 22 H 4.948480 4.057438 4.948753 3.493705 2.828919 11 12 13 14 15 11 O 0.000000 12 O 3.809966 0.000000 13 O 2.262130 3.840060 0.000000 14 O 3.474934 2.268510 4.613029 0.000000 15 C 2.691619 4.631892 1.453871 5.483175 0.000000 16 H 2.480978 5.271825 2.104757 5.726659 1.095072 17 H 2.923791 4.188027 2.075935 5.250930 1.094854 18 H 3.708955 5.351404 2.003758 6.410208 1.094946 19 C 3.664739 2.696475 5.067975 1.455061 5.587348 20 H 4.406847 3.683852 6.025895 2.005165 6.551183 21 H 4.311840 2.411509 5.362098 2.110204 5.796665 22 H 2.866297 3.025399 4.496466 2.068385 4.823845 16 17 18 19 20 16 H 0.000000 17 H 1.804437 0.000000 18 H 1.816779 1.814098 0.000000 19 C 5.741058 5.136568 6.594905 0.000000 20 H 6.599759 6.140032 7.584826 1.094442 0.000000 21 H 6.099192 5.178747 6.740913 1.095279 1.816429 22 H 4.845748 4.389996 5.880540 1.096770 1.815605 21 22 21 H 0.000000 22 H 1.809547 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2821589 0.7370272 0.6121487 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0039552569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000406 0.000229 -0.000176 Rot= 1.000000 0.000037 0.000032 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153088674878 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9961 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=1.52D-02 Max=1.27D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=6.45D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.37D-04 Max=2.14D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.48D-05 Max=5.40D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.43D-06 Max=9.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.44D-06 Max=1.55D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=2.77D-07 Max=4.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=5.70D-08 Max=6.88D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=9.18D-09 Max=8.64D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001022351 -0.000005890 -0.006971190 2 1 0.000986890 -0.001438403 -0.000766354 3 6 0.003309403 0.005834722 -0.001808283 4 1 -0.000693021 0.001433790 0.000354459 5 6 0.009203928 -0.003388781 0.009678023 6 1 -0.001250529 0.001417744 -0.001159248 7 6 -0.020356504 -0.000815924 -0.002583147 8 1 -0.002975307 0.000443392 -0.000100031 9 6 0.004586854 -0.002210609 0.003281939 10 6 0.001603366 -0.001838328 -0.000299115 11 8 0.000984002 0.001534997 0.000990932 12 8 0.000723617 -0.001100157 0.000193990 13 8 0.001357335 0.000487652 0.000048739 14 8 0.000685127 -0.000564350 -0.000176296 15 6 0.000443402 0.000497502 -0.000333158 16 1 0.000041373 0.000056951 -0.000025565 17 1 0.000016220 0.000038908 -0.000016351 18 1 0.000052787 0.000067622 -0.000022781 19 6 0.000228306 -0.000369369 -0.000216127 20 1 0.000007313 -0.000041375 -0.000029878 21 1 0.000011198 -0.000044448 -0.000025447 22 1 0.000011888 0.000004353 -0.000015110 ------------------------------------------------------------------- Cartesian Forces: Max 0.020356504 RMS 0.003442804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001526 at pt 27 Maximum DWI gradient std dev = 0.007153184 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 0.53155 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.663701 1.976375 -0.201755 2 1 0 2.518542 2.611363 -0.331218 3 6 0 0.497225 1.872105 -0.907502 4 1 0 0.266841 2.079428 -1.936481 5 6 0 -0.389826 1.281586 0.076595 6 1 0 -0.731082 1.869261 0.939547 7 6 0 1.427187 1.055434 0.892038 8 1 0 1.657491 1.370286 1.916872 9 6 0 -1.399894 0.272116 -0.377680 10 6 0 1.391968 -0.418689 0.743217 11 8 0 -1.404724 -0.450368 -1.347042 12 8 0 0.951552 -1.208506 1.549123 13 8 0 -2.440483 0.274055 0.528011 14 8 0 1.934722 -0.806602 -0.455659 15 6 0 -3.490641 -0.712804 0.333161 16 1 0 -3.785620 -0.757130 -0.720461 17 1 0 -3.117306 -1.682951 0.676853 18 1 0 -4.296845 -0.336571 0.971447 19 6 0 1.768801 -2.205726 -0.819181 20 1 0 2.561421 -2.360023 -1.557939 21 1 0 1.889221 -2.853444 0.055815 22 1 0 0.770860 -2.314821 -1.260936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072718 0.000000 3 C 1.367339 2.228077 0.000000 4 H 2.229599 2.816023 1.074643 0.000000 5 C 2.185677 3.223853 1.450524 2.262795 0.000000 6 H 2.655000 3.567298 2.218183 3.051485 1.098410 7 C 1.449294 2.260161 2.184062 3.224203 2.004402 8 H 2.203625 2.708430 3.094370 4.157538 2.754268 9 C 3.510137 4.563812 2.537664 2.911055 1.498544 10 C 2.589043 3.406582 2.961955 3.832399 2.551492 11 O 4.076272 5.079184 3.033890 3.088921 2.460981 12 O 3.703538 4.536799 3.966306 4.840328 3.188760 13 O 4.502752 5.549164 3.639312 4.081997 2.328967 14 O 2.807647 3.469701 3.073440 3.647442 3.169755 15 C 5.838241 6.899404 4.911627 5.202548 3.695737 16 H 6.118513 7.158263 5.028979 5.093840 4.040183 17 H 6.084460 7.156824 5.311633 5.695390 4.072829 18 H 6.500325 7.539016 5.602839 5.926241 4.322498 19 C 4.228739 4.899446 4.272401 4.676194 4.198027 20 H 4.631358 5.120680 4.753407 5.011698 4.964159 21 H 4.841937 5.514522 5.019606 5.561887 4.721542 22 H 4.509257 5.309055 4.210718 4.474352 4.008782 6 7 8 9 10 6 H 0.000000 7 C 2.307097 0.000000 8 H 2.628577 1.096566 0.000000 9 C 2.175608 3.196586 3.977254 0.000000 10 C 3.127396 1.482035 2.156015 3.086765 0.000000 11 O 3.326103 3.911603 4.831674 1.208995 3.491658 12 O 3.560266 2.404873 2.698843 3.381436 1.211305 13 O 2.374047 3.962568 4.463636 1.379531 3.900499 14 O 4.026581 2.353946 3.231812 3.505621 1.371993 15 C 3.827523 5.255858 5.775003 2.417971 4.908617 16 H 4.357036 5.749687 6.411621 2.620789 5.391133 17 H 4.287340 5.310130 5.801602 2.807816 4.683622 18 H 4.193016 5.891395 6.265884 3.253147 5.693982 19 C 5.093924 3.698667 4.504024 4.046634 2.403454 20 H 5.913109 4.353644 5.177509 4.900325 3.229817 21 H 5.472743 4.023937 4.621377 4.557995 2.578335 22 H 4.960293 4.052738 4.946170 3.490639 2.828025 11 12 13 14 15 11 O 0.000000 12 O 3.809801 0.000000 13 O 2.261285 3.840125 0.000000 14 O 3.474675 2.268767 4.612792 0.000000 15 C 2.691284 4.632209 1.454197 5.483210 0.000000 16 H 2.481003 5.272149 2.105093 5.726681 1.095033 17 H 2.923757 4.188265 2.076082 5.251053 1.094846 18 H 3.708464 5.351603 2.003891 6.410147 1.094954 19 C 3.664857 2.696518 5.067772 1.455069 5.587346 20 H 4.406991 3.683952 6.025662 2.005215 6.551110 21 H 4.311944 2.411434 5.361955 2.110269 5.796739 22 H 2.866491 3.025396 4.496147 2.068277 4.823692 16 17 18 19 20 16 H 0.000000 17 H 1.804515 0.000000 18 H 1.816803 1.814066 0.000000 19 C 5.741060 5.136677 6.594857 0.000000 20 H 6.599664 6.140087 7.584719 1.094449 0.000000 21 H 6.099259 5.178906 6.740953 1.095289 1.816458 22 H 4.845620 4.390003 5.880361 1.096784 1.815589 21 22 21 H 0.000000 22 H 1.809608 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2816375 0.7379797 0.6126033 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0694595990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000401 0.000216 -0.000180 Rot= 1.000000 0.000036 0.000032 -0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.154930585405 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9961 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=1.52D-02 Max=1.25D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.41D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=6.32D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.31D-04 Max=2.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.36D-05 Max=5.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.29D-06 Max=9.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.38D-06 Max=1.47D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=2.67D-07 Max=3.88D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 32 RMS=5.17D-08 Max=5.77D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=8.51D-09 Max=7.69D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001467566 -0.000217713 -0.008513433 2 1 0.001238576 -0.001813569 -0.000922265 3 6 0.003794928 0.007380536 -0.002352351 4 1 -0.000881024 0.001798104 0.000440101 5 6 0.011778174 -0.004092460 0.012046486 6 1 -0.001539484 0.001714463 -0.001448570 7 6 -0.026207705 -0.000985879 -0.003701020 8 1 -0.003740941 0.000539529 -0.000167521 9 6 0.005931656 -0.002781081 0.004256533 10 6 0.001963623 -0.002333088 -0.000285617 11 8 0.001358271 0.002034581 0.001362030 12 8 0.000995891 -0.001489063 0.000271374 13 8 0.001819333 0.000648193 0.000085166 14 8 0.000899241 -0.000701084 -0.000181682 15 6 0.000612616 0.000661454 -0.000439792 16 1 0.000057486 0.000077027 -0.000033986 17 1 0.000020929 0.000050834 -0.000021978 18 1 0.000072395 0.000091024 -0.000030359 19 6 0.000316455 -0.000477494 -0.000272448 20 1 0.000010111 -0.000053783 -0.000038523 21 1 0.000015495 -0.000059218 -0.000033914 22 1 0.000016410 0.000008686 -0.000018231 ------------------------------------------------------------------- Cartesian Forces: Max 0.026207705 RMS 0.004388082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001784 at pt 28 Maximum DWI gradient std dev = 0.004991046 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 0.70873 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.664681 1.976152 -0.207427 2 1 0 2.528653 2.597024 -0.338444 3 6 0 0.499707 1.877081 -0.909080 4 1 0 0.259726 2.093802 -1.933188 5 6 0 -0.381855 1.278856 0.084590 6 1 0 -0.743513 1.883190 0.928725 7 6 0 1.409400 1.054762 0.889410 8 1 0 1.627636 1.374599 1.915598 9 6 0 -1.395862 0.270245 -0.374787 10 6 0 1.393258 -0.420263 0.743043 11 8 0 -1.404005 -0.449315 -1.346324 12 8 0 0.952078 -1.209286 1.549270 13 8 0 -2.439534 0.274391 0.528062 14 8 0 1.935184 -0.806953 -0.455737 15 6 0 -3.490208 -0.712346 0.332858 16 1 0 -3.785135 -0.756489 -0.720743 17 1 0 -3.117135 -1.682538 0.676671 18 1 0 -4.296241 -0.335815 0.971198 19 6 0 1.769024 -2.206050 -0.819363 20 1 0 2.561507 -2.360459 -1.558251 21 1 0 1.889353 -2.853929 0.055535 22 1 0 0.771003 -2.314739 -1.261078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071958 0.000000 3 C 1.363560 2.227233 0.000000 4 H 2.228451 2.818594 1.073944 0.000000 5 C 2.181698 3.222977 1.456848 2.268742 0.000000 6 H 2.664373 3.580831 2.218820 3.039966 1.099354 7 C 1.455053 2.266920 2.176768 3.220003 1.976499 8 H 2.206915 2.717878 3.082777 4.147479 2.720259 9 C 3.507856 4.562569 2.541766 2.914609 1.502176 10 C 2.592271 3.400406 2.967445 3.842868 2.543932 11 O 4.073918 5.075609 3.037667 3.095134 2.465539 12 O 3.706859 4.531782 3.971622 4.849460 3.180490 13 O 4.503501 5.552328 3.643231 4.080933 2.332308 14 O 2.807224 3.457315 3.077361 3.661203 3.164052 15 C 5.838905 6.901396 4.915991 5.203022 3.699781 16 H 6.118114 7.159338 5.032994 5.094613 4.046419 17 H 6.085508 7.156817 5.316675 5.698710 4.074576 18 H 6.501303 7.542936 5.606556 5.924131 4.326159 19 C 4.228021 4.886496 4.276817 4.691195 4.193803 20 H 4.629818 5.105453 4.757014 5.027845 4.960536 21 H 4.842449 5.502437 5.024345 5.575908 4.715839 22 H 4.507836 5.297736 4.215312 4.488694 4.006723 6 7 8 9 10 6 H 0.000000 7 C 2.307136 0.000000 8 H 2.618192 1.096806 0.000000 9 C 2.174004 3.175399 3.950569 0.000000 10 C 3.147405 1.482357 2.156698 3.083104 0.000000 11 O 3.324556 3.895639 4.812238 1.209015 3.491558 12 O 3.580993 2.402181 2.695744 3.376955 1.211280 13 O 2.371761 3.943837 4.435943 1.380002 3.901161 14 O 4.040919 2.356237 3.236817 3.501825 1.371236 15 C 3.825728 5.238185 5.749150 2.419201 4.909359 16 H 4.352024 5.732052 6.386698 2.623451 5.391797 17 H 4.290923 5.294109 5.778743 2.807437 4.684163 18 H 4.188992 5.873222 6.237766 3.254409 5.694698 19 C 5.107889 3.698936 4.507887 4.043042 2.402363 20 H 5.925940 4.356849 5.185595 4.897138 3.228796 21 H 5.489511 4.025365 4.626962 4.553930 2.577112 22 H 4.971076 4.047924 4.943309 3.487543 2.827144 11 12 13 14 15 11 O 0.000000 12 O 3.809612 0.000000 13 O 2.260397 3.840208 0.000000 14 O 3.474368 2.269014 4.612519 0.000000 15 C 2.690926 4.632549 1.454534 5.483221 0.000000 16 H 2.481026 5.272492 2.105438 5.726677 1.094992 17 H 2.923724 4.188542 2.076246 5.251183 1.094834 18 H 3.707940 5.351819 2.004016 6.410052 1.094962 19 C 3.664958 2.696546 5.067554 1.455096 5.587333 20 H 4.407116 3.684040 6.025409 2.005293 6.551017 21 H 4.312027 2.411344 5.361803 2.110358 5.796806 22 H 2.866658 3.025371 4.495794 2.068166 4.823506 16 17 18 19 20 16 H 0.000000 17 H 1.804593 0.000000 18 H 1.816827 1.814029 0.000000 19 C 5.741048 5.136802 6.594795 0.000000 20 H 6.599546 6.140149 7.584590 1.094453 0.000000 21 H 6.099317 5.179081 6.740987 1.095296 1.816482 22 H 4.845461 4.390007 5.880149 1.096801 1.815574 21 22 21 H 0.000000 22 H 1.809669 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2811605 0.7389535 0.6130664 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1400381448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000393 0.000202 -0.000182 Rot= 1.000000 0.000035 0.000031 -0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157170788897 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9960 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=1.52D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.22D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=6.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.26D-04 Max=1.85D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.21D-05 Max=5.24D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.01D-06 Max=9.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.32D-06 Max=1.35D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=2.55D-07 Max=3.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 32 RMS=4.63D-08 Max=5.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.81D-09 Max=7.19D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001920989 -0.000547460 -0.009598176 2 1 0.001431421 -0.002129373 -0.001019495 3 6 0.003949733 0.008658364 -0.002833112 4 1 -0.001037049 0.002085834 0.000512807 5 6 0.013921981 -0.004524739 0.013839361 6 1 -0.001732214 0.001889661 -0.001684896 7 6 -0.031285463 -0.001092821 -0.004869217 8 1 -0.004353090 0.000602743 -0.000252849 9 6 0.007131277 -0.003235208 0.005129782 10 6 0.002168376 -0.002726588 -0.000229885 11 8 0.001756454 0.002509813 0.001746437 12 8 0.001289627 -0.001884872 0.000356634 13 8 0.002281029 0.000800860 0.000137048 14 8 0.001103577 -0.000806010 -0.000158256 15 6 0.000794675 0.000824341 -0.000540994 16 1 0.000075450 0.000097824 -0.000042339 17 1 0.000025266 0.000061997 -0.000027880 18 1 0.000092757 0.000114535 -0.000038005 19 6 0.000410419 -0.000574671 -0.000318546 20 1 0.000013330 -0.000065016 -0.000046156 21 1 0.000020170 -0.000073390 -0.000041969 22 1 0.000021284 0.000014175 -0.000020293 ------------------------------------------------------------------- Cartesian Forces: Max 0.031285463 RMS 0.005184384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001872 at pt 19 Maximum DWI gradient std dev = 0.003767922 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 0.88590 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.665784 1.975750 -0.212851 2 1 0 2.538527 2.582627 -0.345208 3 6 0 0.501875 1.882048 -0.910703 4 1 0 0.252610 2.107977 -1.929863 5 6 0 -0.373853 1.276310 0.092396 6 1 0 -0.755307 1.896084 0.917847 7 6 0 1.391331 1.054133 0.886479 8 1 0 1.598091 1.378665 1.913859 9 6 0 -1.391731 0.268397 -0.371815 10 6 0 1.394451 -0.421823 0.742931 11 8 0 -1.403210 -0.448209 -1.345539 12 8 0 0.952661 -1.210128 1.549434 13 8 0 -2.438519 0.274745 0.528131 14 8 0 1.935669 -0.807296 -0.455790 15 6 0 -3.489728 -0.711858 0.332541 16 1 0 -3.784589 -0.755793 -0.721043 17 1 0 -3.116958 -1.682107 0.676473 18 1 0 -4.295580 -0.335002 0.970930 19 6 0 1.769271 -2.206382 -0.819545 20 1 0 2.561604 -2.360909 -1.558569 21 1 0 1.889499 -2.854441 0.055241 22 1 0 0.771159 -2.314629 -1.261212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071214 0.000000 3 C 1.360317 2.226780 0.000000 4 H 2.227706 2.821673 1.073249 0.000000 5 C 2.177731 3.221788 1.462883 2.274568 0.000000 6 H 2.673295 3.593882 2.219077 3.028242 1.100452 7 C 1.460558 2.273633 2.169434 3.215440 1.948283 8 H 2.209975 2.727147 3.071358 4.137199 2.686405 9 C 3.505527 4.561063 2.545587 2.918121 1.505808 10 C 2.595284 3.394065 2.973049 3.853247 2.536485 11 O 4.071521 5.071876 3.041139 3.101171 2.470061 12 O 3.709989 4.526548 3.977064 4.858539 3.172535 13 O 4.504195 5.555180 3.646859 4.079786 2.335774 14 O 2.806635 3.444887 3.081442 3.674832 3.158452 15 C 5.839520 6.903103 4.920050 5.203368 3.703938 16 H 6.117691 7.160174 5.036660 5.095233 4.052684 17 H 6.086496 7.156556 5.321492 5.701904 4.076518 18 H 6.502213 7.546509 5.609940 5.921890 4.329907 19 C 4.227176 4.873536 4.281339 4.706034 4.189721 20 H 4.628181 5.090317 4.760767 5.043833 4.957011 21 H 4.842796 5.490292 5.029203 5.589780 4.710335 22 H 4.506303 5.286375 4.219889 4.502824 4.004766 6 7 8 9 10 6 H 0.000000 7 C 2.306062 0.000000 8 H 2.607344 1.097078 0.000000 9 C 2.172011 3.153748 3.923779 0.000000 10 C 3.166189 1.482924 2.157383 3.079265 0.000000 11 O 3.322410 3.879227 4.792594 1.209047 3.491319 12 O 3.600641 2.399755 2.692812 3.372449 1.211219 13 O 2.369351 3.924744 4.408300 1.380473 3.901667 14 O 4.054194 2.358582 3.241546 3.497965 1.370561 15 C 3.823742 5.220183 5.723352 2.420456 4.909964 16 H 4.346834 5.714028 6.361750 2.626155 5.392329 17 H 4.294078 5.277858 5.755965 2.807094 4.684607 18 H 4.184985 5.854724 6.209761 3.255671 5.695259 19 C 5.120767 3.699232 4.511470 4.039422 2.401347 20 H 5.937721 4.360082 5.193316 4.893924 3.227878 21 H 5.505141 4.026920 4.632340 4.549831 2.575970 22 H 4.980813 4.042988 4.940174 3.484414 2.826269 11 12 13 14 15 11 O 0.000000 12 O 3.809399 0.000000 13 O 2.259461 3.840314 0.000000 14 O 3.474005 2.269252 4.612204 0.000000 15 C 2.690542 4.632917 1.454882 5.483202 0.000000 16 H 2.481041 5.272858 2.105789 5.726636 1.094948 17 H 2.923691 4.188869 2.076428 5.251319 1.094820 18 H 3.707377 5.352060 2.004131 6.409918 1.094970 19 C 3.665035 2.696560 5.067318 1.455145 5.587305 20 H 4.407217 3.684111 6.025132 2.005400 6.550900 21 H 4.312084 2.411233 5.361638 2.110471 5.796865 22 H 2.866795 3.025326 4.495401 2.068052 4.823285 16 17 18 19 20 16 H 0.000000 17 H 1.804672 0.000000 18 H 1.816852 1.813986 0.000000 19 C 5.741017 5.136941 6.594716 0.000000 20 H 6.599395 6.140216 7.584434 1.094453 0.000000 21 H 6.099362 5.179277 6.741013 1.095301 1.816502 22 H 4.845265 4.390007 5.879900 1.096820 1.815560 21 22 21 H 0.000000 22 H 1.809732 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2807319 0.7399532 0.6135415 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2164095217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000384 0.000187 -0.000183 Rot= 1.000000 0.000033 0.000031 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.159733132769 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9960 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=1.52D-02 Max=1.19D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.09D-04 Max=5.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.20D-04 Max=1.70D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.04D-05 Max=4.81D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.66D-06 Max=8.55D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.24D-06 Max=1.17D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.41D-07 Max=2.92D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.33D-08 Max=4.88D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.08D-09 Max=6.43D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002327886 -0.000979570 -0.010275785 2 1 0.001567713 -0.002385585 -0.001062656 3 6 0.003841609 0.009676894 -0.003235814 4 1 -0.001160053 0.002299061 0.000570982 5 6 0.015575322 -0.004706199 0.015045835 6 1 -0.001832674 0.001956804 -0.001856165 7 6 -0.035508153 -0.001159091 -0.006022988 8 1 -0.004807296 0.000635048 -0.000346813 9 6 0.008168833 -0.003571077 0.005886719 10 6 0.002205988 -0.003012196 -0.000150103 11 8 0.002176331 0.002950775 0.002136574 12 8 0.001603841 -0.002283373 0.000452207 13 8 0.002738605 0.000942449 0.000206909 14 8 0.001296089 -0.000880153 -0.000105976 15 6 0.000989151 0.000986297 -0.000635344 16 1 0.000095438 0.000119348 -0.000050619 17 1 0.000029374 0.000072364 -0.000034112 18 1 0.000113585 0.000137904 -0.000045781 19 6 0.000509377 -0.000658883 -0.000353662 20 1 0.000017079 -0.000074687 -0.000052619 21 1 0.000025316 -0.000086623 -0.000049406 22 1 0.000026638 0.000020492 -0.000021382 ------------------------------------------------------------------- Cartesian Forces: Max 0.035508153 RMS 0.005824665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001855 at pt 19 Maximum DWI gradient std dev = 0.002968730 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.06308 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.666977 1.975148 -0.218040 2 1 0 2.548167 2.568139 -0.351490 3 6 0 0.503740 1.887021 -0.912365 4 1 0 0.245494 2.121957 -1.926516 5 6 0 -0.365862 1.273959 0.099978 6 1 0 -0.766398 1.907929 0.907043 7 6 0 1.372980 1.053536 0.883251 8 1 0 1.568914 1.382474 1.911684 9 6 0 -1.387493 0.266573 -0.368760 10 6 0 1.395518 -0.423362 0.742871 11 8 0 -1.402327 -0.447045 -1.344678 12 8 0 0.953313 -1.211044 1.549621 13 8 0 -2.437424 0.275117 0.528223 14 8 0 1.936180 -0.807631 -0.455814 15 6 0 -3.489191 -0.711333 0.332206 16 1 0 -3.783967 -0.755029 -0.721365 17 1 0 -3.116773 -1.681656 0.676255 18 1 0 -4.294854 -0.334125 0.970640 19 6 0 1.769547 -2.206723 -0.819725 20 1 0 2.561717 -2.361370 -1.558893 21 1 0 1.889664 -2.854983 0.054931 22 1 0 0.771335 -2.314490 -1.261338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070487 0.000000 3 C 1.357562 2.226698 0.000000 4 H 2.227343 2.825259 1.072561 0.000000 5 C 2.173762 3.220294 1.468637 2.280249 0.000000 6 H 2.681725 3.606401 2.218995 3.016420 1.101681 7 C 1.465826 2.280279 2.162062 3.210535 1.919811 8 H 2.212827 2.736183 3.060134 4.126748 2.652812 9 C 3.503103 4.559268 2.549141 2.921592 1.509394 10 C 2.598056 3.387522 2.978749 3.863526 2.529164 11 O 4.069025 5.067954 3.044314 3.107028 2.474499 12 O 3.712919 4.521063 3.982650 4.867590 3.164953 13 O 4.504790 5.557695 3.650203 4.078556 2.339326 14 O 2.805863 3.432381 3.085688 3.688342 3.152985 15 C 5.840037 6.904497 4.923810 5.203579 3.708166 16 H 6.117189 7.160739 5.039975 5.095684 4.058921 17 H 6.087384 7.156016 5.326094 5.704974 4.078634 18 H 6.503010 7.549710 5.612995 5.919512 4.333701 19 C 4.226180 4.860536 4.285976 4.720720 4.185806 20 H 4.626429 5.075241 4.764672 5.059670 4.953604 21 H 4.842961 5.478053 5.034188 5.603513 4.705060 22 H 4.504624 5.274943 4.224462 4.516750 4.002919 6 7 8 9 10 6 H 0.000000 7 C 2.303800 0.000000 8 H 2.595975 1.097390 0.000000 9 C 2.169673 3.131621 3.896922 0.000000 10 C 3.183670 1.483725 2.158062 3.075205 0.000000 11 O 3.319722 3.862349 4.772767 1.209085 3.490897 12 O 3.619158 2.397601 2.690054 3.367924 1.211129 13 O 2.366835 3.905274 4.380748 1.380945 3.901973 14 O 4.066395 2.360980 3.245996 3.494036 1.369972 15 C 3.821593 5.201838 5.697649 2.421733 4.910393 16 H 4.341518 5.695595 6.336813 2.628896 5.392686 17 H 4.296817 5.261369 5.733309 2.806788 4.684924 18 H 4.181011 5.835888 6.181913 3.256928 5.695628 19 C 5.132553 3.699551 4.514774 4.035773 2.400413 20 H 5.948454 4.363341 5.200667 4.890681 3.227075 21 H 5.519610 4.028597 4.637505 4.545699 2.574922 22 H 4.989521 4.037924 4.936774 3.481252 2.825389 11 12 13 14 15 11 O 0.000000 12 O 3.809160 0.000000 13 O 2.258474 3.840446 0.000000 14 O 3.473576 2.269480 4.611842 0.000000 15 C 2.690129 4.633320 1.455239 5.483147 0.000000 16 H 2.481045 5.273249 2.106146 5.726549 1.094904 17 H 2.923655 4.189253 2.076628 5.251459 1.094802 18 H 3.706773 5.352333 2.004234 6.409740 1.094978 19 C 3.665082 2.696556 5.067060 1.455217 5.587259 20 H 4.407286 3.684166 6.024827 2.005539 6.550753 21 H 4.312108 2.411097 5.361457 2.110610 5.796913 22 H 2.866897 3.025260 4.494967 2.067935 4.823025 16 17 18 19 20 16 H 0.000000 17 H 1.804751 0.000000 18 H 1.816878 1.813940 0.000000 19 C 5.740959 5.137097 6.594618 0.000000 20 H 6.599204 6.140289 7.584249 1.094449 0.000000 21 H 6.099388 5.179493 6.741032 1.095304 1.816518 22 H 4.845025 4.390003 5.879612 1.096843 1.815546 21 22 21 H 0.000000 22 H 1.809795 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2803545 0.7409828 0.6140314 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2991279780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000373 0.000172 -0.000182 Rot= 1.000000 0.000031 0.000031 -0.000004 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) = -0.162541482534 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9959 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=1.52D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.04D-04 Max=5.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.14D-04 Max=1.46D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.86D-05 Max=4.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.27D-06 Max=7.03D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.17D-06 Max=1.13D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 56 RMS=2.27D-07 Max=2.49D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 24 RMS=3.99D-08 Max=4.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.36D-09 Max=5.58D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002644018 -0.001492035 -0.010612975 2 1 0.001652213 -0.002585794 -0.001059509 3 6 0.003545819 0.010460281 -0.003555724 4 1 -0.001250633 0.002444851 0.000614379 5 6 0.016703422 -0.004668043 0.015691316 6 1 -0.001852961 0.001935833 -0.001958399 7 6 -0.038836732 -0.001211473 -0.007100069 8 1 -0.005108396 0.000639821 -0.000440702 9 6 0.009033576 -0.003793969 0.006517888 10 6 0.002079800 -0.003192859 -0.000063020 11 8 0.002614739 0.003348616 0.002524068 12 8 0.001935429 -0.002679116 0.000559382 13 8 0.003187882 0.001070240 0.000296887 14 8 0.001474228 -0.000925804 -0.000025578 15 6 0.001194870 0.001147395 -0.000721767 16 1 0.000117464 0.000141544 -0.000058809 17 1 0.000033406 0.000081939 -0.000040696 18 1 0.000134542 0.000160858 -0.000053741 19 6 0.000612242 -0.000728519 -0.000377415 20 1 0.000021460 -0.000082403 -0.000057793 21 1 0.000031033 -0.000098622 -0.000056065 22 1 0.000032582 0.000027259 -0.000021656 ------------------------------------------------------------------- Cartesian Forces: Max 0.038836732 RMS 0.006309404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001788 at pt 29 Maximum DWI gradient std dev = 0.002455211 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.24026 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.668228 1.974329 -0.223012 2 1 0 2.557577 2.553518 -0.357282 3 6 0 0.505322 1.892020 -0.914063 4 1 0 0.238378 2.135767 -1.923151 5 6 0 -0.357933 1.271809 0.107302 6 1 0 -0.776757 1.918738 0.896427 7 6 0 1.354355 1.052950 0.879735 8 1 0 1.540157 1.386013 1.909105 9 6 0 -1.383139 0.264777 -0.365619 10 6 0 1.396429 -0.424874 0.742856 11 8 0 -1.401339 -0.445818 -1.343735 12 8 0 0.954045 -1.212043 1.549836 13 8 0 -2.436239 0.275509 0.528346 14 8 0 1.936720 -0.807958 -0.455804 15 6 0 -3.488588 -0.710764 0.331853 16 1 0 -3.783255 -0.754185 -0.721713 17 1 0 -3.116576 -1.681179 0.676012 18 1 0 -4.294055 -0.333174 0.970322 19 6 0 1.769855 -2.207073 -0.819903 20 1 0 2.561849 -2.361841 -1.559224 21 1 0 1.889853 -2.855556 0.054605 22 1 0 0.771534 -2.314321 -1.261457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069781 0.000000 3 C 1.355240 2.226957 0.000000 4 H 2.227331 2.829337 1.071882 0.000000 5 C 2.169785 3.218511 1.474129 2.285771 0.000000 6 H 2.689644 3.618358 2.218628 3.004600 1.103017 7 C 1.470886 2.286844 2.154671 3.205319 1.891158 8 H 2.215501 2.744945 3.049132 4.116181 2.619595 9 C 3.500535 4.557154 2.552449 2.925035 1.512884 10 C 2.600567 3.380737 2.984535 3.873701 2.521993 11 O 4.066370 5.063805 3.047205 3.112712 2.478800 12 O 3.715645 4.515292 3.988403 4.876644 3.157802 13 O 4.505239 5.559844 3.653276 4.077250 2.342915 14 O 2.804888 3.419750 3.090110 3.701755 3.147690 15 C 5.840406 6.905545 4.927281 5.203658 3.712415 16 H 6.116547 7.160996 5.042944 5.095959 4.065065 17 H 6.088130 7.155164 5.330500 5.707928 4.080893 18 H 6.503648 7.552509 5.615729 5.916993 4.337492 19 C 4.225012 4.847448 4.290743 4.735277 4.182083 20 H 4.624542 5.060182 4.768739 5.075377 4.950339 21 H 4.842931 5.465674 5.039317 5.617134 4.700049 22 H 4.502770 5.263396 4.229049 4.530494 4.001191 6 7 8 9 10 6 H 0.000000 7 C 2.300327 0.000000 8 H 2.584067 1.097751 0.000000 9 C 2.167036 3.109019 3.870039 0.000000 10 C 3.199818 1.484745 2.158728 3.070885 0.000000 11 O 3.316557 3.844993 4.752786 1.209127 3.490244 12 O 3.636538 2.395721 2.687471 3.363390 1.211015 13 O 2.364226 3.885421 4.353325 1.381415 3.902038 14 O 4.077543 2.363428 3.250164 3.490037 1.369472 15 C 3.819299 5.183141 5.672078 2.423027 4.910605 16 H 4.336118 5.676742 6.311922 2.631661 5.392822 17 H 4.299155 5.244634 5.710810 2.806518 4.685081 18 H 4.177075 5.816707 6.154263 3.258176 5.695767 19 C 5.143281 3.699887 4.517800 4.032095 2.399562 20 H 5.958177 4.366619 5.207646 4.887408 3.226394 21 H 5.532934 4.030387 4.642453 4.541535 2.573980 22 H 4.997244 4.032728 4.933125 3.478058 2.824495 11 12 13 14 15 11 O 0.000000 12 O 3.808896 0.000000 13 O 2.257436 3.840610 0.000000 14 O 3.473069 2.269698 4.611423 0.000000 15 C 2.689683 4.633762 1.455604 5.483048 0.000000 16 H 2.481033 5.273668 2.106506 5.726405 1.094859 17 H 2.923616 4.189703 2.076847 5.251602 1.094780 18 H 3.706124 5.352645 2.004325 6.409510 1.094986 19 C 3.665091 2.696534 5.066776 1.455313 5.587191 20 H 4.407317 3.684199 6.024488 2.005711 6.550574 21 H 4.312092 2.410931 5.361257 2.110775 5.796949 22 H 2.866958 3.025177 4.494488 2.067817 4.822724 16 17 18 19 20 16 H 0.000000 17 H 1.804831 0.000000 18 H 1.816907 1.813889 0.000000 19 C 5.740867 5.137269 6.594498 0.000000 20 H 6.598964 6.140366 7.584031 1.094442 0.000000 21 H 6.099392 5.179733 6.741044 1.095305 1.816528 22 H 4.844734 4.389995 5.879283 1.096866 1.815531 21 22 21 H 0.000000 22 H 1.809859 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2800293 0.7420458 0.6145388 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3886017245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000361 0.000156 -0.000180 Rot= 1.000000 0.000028 0.000030 -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) = -0.165522486149 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9958 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=1.52D-02 Max=1.15D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=1.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.99D-04 Max=5.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.39D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.69D-05 Max=3.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.89D-06 Max=6.76D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.10D-06 Max=1.09D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 56 RMS=2.12D-07 Max=2.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 23 RMS=3.63D-08 Max=3.94D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.67D-09 Max=5.00D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002839869 -0.002061967 -0.010676058 2 1 0.001690672 -0.002735295 -0.001019076 3 6 0.003129061 0.011037911 -0.003794461 4 1 -0.001310257 0.002532522 0.000643534 5 6 0.017287430 -0.004442406 0.015817815 6 1 -0.001809078 0.001848544 -0.001993795 7 6 -0.041254361 -0.001274806 -0.008044468 8 1 -0.005266844 0.000621021 -0.000527025 9 6 0.009718581 -0.003912502 0.007017659 10 6 0.001802359 -0.003278159 0.000017662 11 8 0.003067964 0.003695108 0.002900058 12 8 0.002279894 -0.003066260 0.000678394 13 8 0.003624130 0.001181740 0.000408721 14 8 0.001635233 -0.000945925 0.000081307 15 6 0.001410117 0.001307497 -0.000799366 16 1 0.000141450 0.000164336 -0.000066871 17 1 0.000037480 0.000090762 -0.000047625 18 1 0.000155258 0.000183102 -0.000061933 19 6 0.000717849 -0.000782359 -0.000389758 20 1 0.000026574 -0.000087805 -0.000061596 21 1 0.000037419 -0.000109136 -0.000061811 22 1 0.000039200 0.000034080 -0.000021307 ------------------------------------------------------------------- Cartesian Forces: Max 0.041254361 RMS 0.006642323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001708 at pt 29 Maximum DWI gradient std dev = 0.002084769 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.41743 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.669499 1.973271 -0.227791 2 1 0 2.566763 2.538703 -0.362582 3 6 0 0.506640 1.897068 -0.915795 4 1 0 0.231260 2.149449 -1.919772 5 6 0 -0.350127 1.269874 0.114333 6 1 0 -0.786384 1.928553 0.886092 7 6 0 1.335471 1.052352 0.875950 8 1 0 1.511864 1.389273 1.906162 9 6 0 -1.378665 0.263010 -0.362387 10 6 0 1.397154 -0.426354 0.742875 11 8 0 -1.400230 -0.444525 -1.342700 12 8 0 0.954870 -1.213137 1.550086 13 8 0 -2.434950 0.275923 0.528505 14 8 0 1.937294 -0.808277 -0.455754 15 6 0 -3.487906 -0.710143 0.331479 16 1 0 -3.782432 -0.753246 -0.722092 17 1 0 -3.116364 -1.680674 0.675739 18 1 0 -4.293173 -0.332139 0.969970 19 6 0 1.770200 -2.207433 -0.820078 20 1 0 2.562007 -2.362319 -1.559560 21 1 0 1.890072 -2.856162 0.054261 22 1 0 0.771764 -2.314122 -1.261569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069096 0.000000 3 C 1.353291 2.227521 0.000000 4 H 2.227637 2.833890 1.071214 0.000000 5 C 2.165803 3.216461 1.479387 2.291124 0.000000 6 H 2.697054 3.629748 2.218039 2.992869 1.104441 7 C 1.475774 2.293313 2.147290 3.199838 1.862422 8 H 2.218030 2.753398 3.038383 4.105555 2.586874 9 C 3.497772 4.554688 2.555539 2.928474 1.516222 10 C 2.602799 3.373661 2.990400 3.883781 2.515004 11 O 4.063495 5.059379 3.049829 3.118249 2.482907 12 O 3.718163 4.509191 3.994353 4.885745 3.151150 13 O 4.505494 5.561595 3.656099 4.075885 2.346479 14 O 2.803691 3.406932 3.094721 3.715109 3.142611 15 C 5.840575 6.906210 4.930480 5.203613 3.716621 16 H 6.115700 7.160898 5.045575 5.096058 4.071037 17 H 6.088692 7.153964 5.334733 5.710789 4.083256 18 H 6.504076 7.554877 5.618156 5.914337 4.341218 19 C 4.223650 4.834214 4.295657 4.749745 4.178585 20 H 4.622501 5.045076 4.772981 5.090990 4.947248 21 H 4.842688 5.453095 5.044610 5.630684 4.695345 22 H 4.500706 5.251677 4.233671 4.544099 3.999596 6 7 8 9 10 6 H 0.000000 7 C 2.295670 0.000000 8 H 2.571636 1.098166 0.000000 9 C 2.164146 3.085948 3.843169 0.000000 10 C 3.214644 1.485963 2.159375 3.066268 0.000000 11 O 3.312977 3.827153 4.732675 1.209166 3.489313 12 O 3.652816 2.394109 2.685065 3.358861 1.210881 13 O 2.361529 3.865182 4.326064 1.381880 3.901816 14 O 4.087690 2.365917 3.254054 3.485965 1.369061 15 C 3.816874 5.164087 5.646670 2.424329 4.910560 16 H 4.330659 5.657460 6.287105 2.634438 5.392690 17 H 4.301113 5.227652 5.688499 2.806281 4.685048 18 H 4.173168 5.797179 6.126841 3.259407 5.695637 19 C 5.153010 3.700229 4.520555 4.028389 2.398797 20 H 5.966952 4.369906 5.214256 4.884104 3.225840 21 H 5.545165 4.032274 4.647182 4.537341 2.573154 22 H 5.004054 4.027393 4.929239 3.474835 2.823575 11 12 13 14 15 11 O 0.000000 12 O 3.808604 0.000000 13 O 2.256346 3.840808 0.000000 14 O 3.472470 2.269904 4.610940 0.000000 15 C 2.689204 4.634249 1.455974 5.482897 0.000000 16 H 2.480998 5.274119 2.106868 5.726188 1.094813 17 H 2.923572 4.190229 2.077083 5.251744 1.094756 18 H 3.705428 5.353004 2.004402 6.409221 1.094995 19 C 3.665051 2.696491 5.066460 1.455435 5.587096 20 H 4.407298 3.684210 6.024111 2.005916 6.550355 21 H 4.312026 2.410731 5.361033 2.110967 5.796973 22 H 2.866972 3.025078 4.493963 2.067696 4.822379 16 17 18 19 20 16 H 0.000000 17 H 1.804911 0.000000 18 H 1.816937 1.813836 0.000000 19 C 5.740731 5.137456 6.594354 0.000000 20 H 6.598665 6.140448 7.583775 1.094431 0.000000 21 H 6.099367 5.180000 6.741048 1.095303 1.816534 22 H 4.844386 4.389984 5.878913 1.096892 1.815514 21 22 21 H 0.000000 22 H 1.809925 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2797559 0.7431454 0.6150658 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4851165811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000348 0.000142 -0.000177 Rot= 1.000000 0.000025 0.000030 -0.000002 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) = -0.168606524555 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9957 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=1.52D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=4.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.32D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.52D-05 Max=3.61D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.56D-06 Max=6.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.03D-06 Max=1.04D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=1.98D-07 Max=1.77D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 23 RMS=3.28D-08 Max=3.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.04D-09 Max=4.69D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002900164 -0.002668765 -0.010522303 2 1 0.001688857 -0.002839637 -0.000950444 3 6 0.002642793 0.011437949 -0.003956492 4 1 -0.001340680 0.002571801 0.000659350 5 6 0.017317771 -0.004056796 0.015471278 6 1 -0.001717953 0.001715739 -0.001968716 7 6 -0.042752636 -0.001368490 -0.008808004 8 1 -0.005295791 0.000582677 -0.000599726 9 6 0.010218566 -0.003935841 0.007382542 10 6 0.001391299 -0.003281604 0.000081788 11 8 0.003531933 0.003982093 0.003255306 12 8 0.002631764 -0.003439263 0.000808711 13 8 0.004041964 0.001274413 0.000543802 14 8 0.001776287 -0.000943789 0.000212174 15 6 0.001632710 0.001466294 -0.000867311 16 1 0.000167237 0.000187590 -0.000074751 17 1 0.000041682 0.000098805 -0.000054870 18 1 0.000175341 0.000204301 -0.000070382 19 6 0.000825066 -0.000819500 -0.000390924 20 1 0.000032516 -0.000090580 -0.000063962 21 1 0.000044563 -0.000117951 -0.000066536 22 1 0.000046546 0.000040555 -0.000020533 ------------------------------------------------------------------- Cartesian Forces: Max 0.042752636 RMS 0.006827910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001638 at pt 29 Maximum DWI gradient std dev = 0.001806738 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.59461 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.670754 1.971950 -0.232402 2 1 0 2.575733 2.523620 -0.367400 3 6 0 0.507712 1.902197 -0.917562 4 1 0 0.224141 2.163066 -1.916377 5 6 0 -0.342521 1.268167 0.121033 6 1 0 -0.795309 1.937438 0.876113 7 6 0 1.316350 1.051713 0.871917 8 1 0 1.484067 1.392243 1.902897 9 6 0 -1.374064 0.261274 -0.359063 10 6 0 1.397663 -0.427803 0.742918 11 8 0 -1.398978 -0.443164 -1.341564 12 8 0 0.955803 -1.214339 1.550377 13 8 0 -2.433540 0.276359 0.528712 14 8 0 1.937904 -0.808588 -0.455658 15 6 0 -3.487132 -0.709458 0.331081 16 1 0 -3.781479 -0.752195 -0.722508 17 1 0 -3.116132 -1.680134 0.675430 18 1 0 -4.292199 -0.331007 0.969576 19 6 0 1.770590 -2.207800 -0.820250 20 1 0 2.562196 -2.362798 -1.559900 21 1 0 1.890328 -2.856802 0.053900 22 1 0 0.772032 -2.313893 -1.261674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068434 0.000000 3 C 1.351657 2.228352 0.000000 4 H 2.228226 2.838893 1.070559 0.000000 5 C 2.161829 3.214178 1.484443 2.296299 0.000000 6 H 2.703972 3.640585 2.217291 2.981307 1.105932 7 C 1.480526 2.299666 2.139966 3.194152 1.833721 8 H 2.220453 2.761521 3.027922 4.094928 2.554772 9 C 3.494764 4.551833 2.558444 2.931946 1.519345 10 C 2.604735 3.366238 2.996349 3.893791 2.508246 11 O 4.060329 5.054615 3.052207 3.123678 2.486754 12 O 3.720470 4.502708 4.000539 4.894955 3.145077 13 O 4.505503 5.562915 3.658692 4.074481 2.349946 14 O 2.802250 3.393851 3.099542 3.728459 3.137805 15 C 5.840485 6.906447 4.933421 5.203462 3.720713 16 H 6.114575 7.160392 5.047872 5.095986 4.076746 17 H 6.089020 7.152369 5.338818 5.713588 4.085677 18 H 6.504243 7.556778 5.620288 5.911553 4.344806 19 C 4.222066 4.820753 4.300745 4.764186 4.175356 20 H 4.620277 5.029842 4.777414 5.106566 4.944373 21 H 4.842213 5.440240 5.050093 5.644223 4.691001 22 H 4.498394 5.239713 4.238360 4.557629 3.998157 6 7 8 9 10 6 H 0.000000 7 C 2.289897 0.000000 8 H 2.558725 1.098640 0.000000 9 C 2.161052 3.062423 3.816342 0.000000 10 C 3.228193 1.487354 2.159996 3.061317 0.000000 11 O 3.309044 3.808826 4.712451 1.209198 3.488051 12 O 3.668068 2.392759 2.682835 3.354352 1.210731 13 O 2.358744 3.844560 4.298980 1.382339 3.901262 14 O 4.096916 2.368439 3.257669 3.481819 1.368738 15 C 3.814319 5.144674 5.621439 2.425629 4.910210 16 H 4.325150 5.637742 6.262375 2.637206 5.392236 17 H 4.302711 5.210422 5.666393 2.806072 4.684787 18 H 4.169270 5.777306 6.099666 3.260611 5.695197 19 C 5.161829 3.700566 4.523044 4.024657 2.398115 20 H 5.974866 4.373185 5.220503 4.880769 3.225417 21 H 5.556385 4.034240 4.651690 4.533121 2.572450 22 H 5.010040 4.021914 4.925134 3.471587 2.822612 11 12 13 14 15 11 O 0.000000 12 O 3.808284 0.000000 13 O 2.255208 3.841045 0.000000 14 O 3.471763 2.270096 4.610381 0.000000 15 C 2.688688 4.634788 1.456348 5.482682 0.000000 16 H 2.480936 5.274602 2.107229 5.725883 1.094767 17 H 2.923522 4.190841 2.077336 5.251879 1.094728 18 H 3.704683 5.353422 2.004461 6.408865 1.095004 19 C 3.664951 2.696426 5.066108 1.455581 5.586970 20 H 4.407217 3.684194 6.023689 2.006155 6.550093 21 H 4.311902 2.410491 5.360781 2.111183 5.796981 22 H 2.866930 3.024967 4.493393 2.067574 4.821987 16 17 18 19 20 16 H 0.000000 17 H 1.804990 0.000000 18 H 1.816970 1.813780 0.000000 19 C 5.740541 5.137659 6.594181 0.000000 20 H 6.598294 6.140533 7.583479 1.094417 0.000000 21 H 6.099309 5.180298 6.741048 1.095299 1.816535 22 H 4.843972 4.389971 5.878499 1.096918 1.815494 21 22 21 H 0.000000 22 H 1.809992 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2795329 0.7442851 0.6156147 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5888570450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000334 0.000128 -0.000172 Rot= 1.000000 0.000022 0.000029 -0.000001 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) = -0.171727695551 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9957 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=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.02D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=4.66D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.83D-05 Max=1.25D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=3.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.24D-06 Max=6.10D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.65D-07 Max=9.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=1.85D-07 Max=1.63D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=2.94D-08 Max=2.92D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.56D-09 Max=4.40D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002821080 -0.003295255 -0.010197370 2 1 0.001652014 -0.002903732 -0.000862170 3 6 0.002122645 0.011684107 -0.004046319 4 1 -0.001343546 0.002571753 0.000662849 5 6 0.016791217 -0.003531720 0.014695380 6 1 -0.001595592 0.001555764 -0.001892009 7 6 -0.043324759 -0.001505126 -0.009350331 8 1 -0.005209175 0.000528620 -0.000654253 9 6 0.010528157 -0.003872116 0.007609668 10 6 0.000866867 -0.003218681 0.000122744 11 8 0.004002197 0.004200989 0.003580192 12 8 0.002984801 -0.003793215 0.000949191 13 8 0.004435150 0.001345417 0.000703176 14 8 0.001894486 -0.000922776 0.000363734 15 6 0.001860036 0.001623082 -0.000924677 16 1 0.000194616 0.000211142 -0.000082382 17 1 0.000046026 0.000106074 -0.000062389 18 1 0.000194360 0.000224081 -0.000079093 19 6 0.000932851 -0.000839338 -0.000381413 20 1 0.000039381 -0.000090470 -0.000064844 21 1 0.000052541 -0.000124883 -0.000070159 22 1 0.000054647 0.000046285 -0.000019525 ------------------------------------------------------------------- Cartesian Forces: Max 0.043324759 RMS 0.006870517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001583 at pt 29 Maximum DWI gradient std dev = 0.001608766 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.77179 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.671957 1.970336 -0.236869 2 1 0 2.584498 2.508169 -0.371752 3 6 0 0.508554 1.907447 -0.919370 4 1 0 0.217020 2.176707 -1.912964 5 6 0 -0.335210 1.266713 0.127354 6 1 0 -0.803587 1.945476 0.866543 7 6 0 1.297023 1.051000 0.867662 8 1 0 1.456783 1.394910 1.899354 9 6 0 -1.369332 0.259570 -0.355641 10 6 0 1.397919 -0.429224 0.742974 11 8 0 -1.397558 -0.441731 -1.340316 12 8 0 0.956861 -1.215666 1.550720 13 8 0 -2.431993 0.276818 0.528978 14 8 0 1.938554 -0.808892 -0.455508 15 6 0 -3.486250 -0.708699 0.330657 16 1 0 -3.780369 -0.751009 -0.722966 17 1 0 -3.115875 -1.679554 0.675079 18 1 0 -4.291118 -0.329766 0.969133 19 6 0 1.771030 -2.208175 -0.820416 20 1 0 2.562426 -2.363272 -1.560244 21 1 0 1.890630 -2.857479 0.053520 22 1 0 0.772347 -2.313634 -1.261775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067797 0.000000 3 C 1.350285 2.229416 0.000000 4 H 2.229064 2.844320 1.069917 0.000000 5 C 2.157884 3.211700 1.489331 2.301292 0.000000 6 H 2.710434 3.650906 2.216448 2.969977 1.107473 7 C 1.485175 2.305880 2.132761 3.188339 1.805207 8 H 2.222805 2.769298 3.017786 4.084359 2.523422 9 C 3.491455 4.548541 2.561199 2.935503 1.522178 10 C 2.606354 3.358402 3.002397 3.903768 2.501785 11 O 4.056795 5.049435 3.054357 3.129058 2.490265 12 O 3.722559 4.495781 4.007013 4.904351 3.139685 13 O 4.505211 5.563760 3.661076 4.073073 2.353230 14 O 2.800533 3.380407 3.104603 3.741879 3.133347 15 C 5.840070 6.906201 4.936116 5.203231 3.724599 16 H 6.113090 7.159408 5.049834 5.095756 4.082078 17 H 6.089062 7.150324 5.342782 5.716371 4.088103 18 H 6.504089 7.558171 5.622136 5.908654 4.348166 19 C 4.220225 4.806967 4.306040 4.778682 4.172453 20 H 4.617837 5.014373 4.782065 5.122182 4.941768 21 H 4.841481 5.427015 5.055805 5.657831 4.687086 22 H 4.495790 5.227410 4.243153 4.571170 3.996904 6 7 8 9 10 6 H 0.000000 7 C 2.283123 0.000000 8 H 2.545406 1.099175 0.000000 9 C 2.157795 3.038466 3.789580 0.000000 10 C 3.240540 1.488889 2.160589 3.055989 0.000000 11 O 3.304813 3.790010 4.692118 1.209217 3.486394 12 O 3.682403 2.391663 2.680778 3.349881 1.210568 13 O 2.355860 3.823561 4.272076 1.382786 3.900323 14 O 4.105326 2.370978 3.261015 3.477599 1.368501 15 C 3.811628 5.124902 5.596388 2.426911 4.909504 16 H 4.319584 5.617583 6.237731 2.639943 5.391400 17 H 4.303973 5.192945 5.644500 2.805887 4.684258 18 H 4.165349 5.757094 6.072741 3.261776 5.694400 19 C 5.169846 3.700880 4.525276 4.020902 2.397513 20 H 5.982027 4.376439 5.226394 4.877406 3.225125 21 H 5.566704 4.036261 4.655979 4.528881 2.571873 22 H 5.015309 4.016285 4.920822 3.468320 2.821589 11 12 13 14 15 11 O 0.000000 12 O 3.807933 0.000000 13 O 2.254025 3.841327 0.000000 14 O 3.470927 2.270273 4.609735 0.000000 15 C 2.688133 4.635386 1.456720 5.482390 0.000000 16 H 2.480839 5.275121 2.107584 5.725467 1.094723 17 H 2.923463 4.191553 2.077602 5.252003 1.094698 18 H 3.703888 5.353910 2.004502 6.408431 1.095013 19 C 3.664774 2.696337 5.065714 1.455753 5.586806 20 H 4.407058 3.684147 6.023217 2.006429 6.549779 21 H 4.311705 2.410204 5.360499 2.111425 5.796974 22 H 2.866823 3.024849 4.492776 2.067452 4.821546 16 17 18 19 20 16 H 0.000000 17 H 1.805070 0.000000 18 H 1.817005 1.813723 0.000000 19 C 5.740284 5.137878 6.593978 0.000000 20 H 6.597839 6.140622 7.583137 1.094399 0.000000 21 H 6.099212 5.180631 6.741046 1.095292 1.816531 22 H 4.843484 4.389958 5.878041 1.096945 1.815470 21 22 21 H 0.000000 22 H 1.810063 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2793576 0.7454685 0.6161875 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6999221419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000320 0.000115 -0.000167 Rot= 1.000000 0.000018 0.000029 0.000001 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) = -0.174823531211 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9956 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=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.04D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=4.35D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.37D-05 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.23D-05 Max=3.12D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.94D-06 Max=5.88D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.07D-07 Max=9.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.73D-07 Max=1.50D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 19 RMS=2.64D-08 Max=2.52D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=4.04D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002607316 -0.003927405 -0.009735853 2 1 0.001584600 -0.002931449 -0.000762121 3 6 0.001590778 0.011794381 -0.004066827 4 1 -0.001320174 0.002540301 0.000655066 5 6 0.015711776 -0.002880581 0.013530557 6 1 -0.001456149 0.001384060 -0.001773757 7 6 -0.042964753 -0.001690100 -0.009639107 8 1 -0.005020613 0.000462394 -0.000687441 9 6 0.010640604 -0.003727555 0.007695474 10 6 0.000250941 -0.003105727 0.000137106 11 8 0.004473728 0.004342234 0.003864571 12 8 0.003331918 -0.004123916 0.001098243 13 8 0.004796367 0.001391427 0.000887577 14 8 0.001986681 -0.000886386 0.000531981 15 6 0.002088856 0.001776684 -0.000970370 16 1 0.000223347 0.000234779 -0.000089666 17 1 0.000050470 0.000112514 -0.000070124 18 1 0.000211832 0.000242001 -0.000088046 19 6 0.001040266 -0.000841487 -0.000361973 20 1 0.000047263 -0.000087272 -0.000064210 21 1 0.000061428 -0.000129766 -0.000072612 22 1 0.000063518 0.000050869 -0.000018467 ------------------------------------------------------------------- Cartesian Forces: Max 0.042964753 RMS 0.006774670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0005488830 Current lowest Hessian eigenvalue = 0.0000385425 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001543 at pt 29 Maximum DWI gradient std dev = 0.001486798 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 1.94896 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.673067 1.968386 -0.241219 2 1 0 2.593068 2.492229 -0.375663 3 6 0 0.509170 1.912864 -0.921222 4 1 0 0.209897 2.190486 -1.909526 5 6 0 -0.328312 1.265547 0.133236 6 1 0 -0.811297 1.952770 0.857411 7 6 0 1.277532 1.050172 0.863217 8 1 0 1.430018 1.397259 1.895579 9 6 0 -1.364462 0.257904 -0.352117 10 6 0 1.397883 -0.430624 0.743033 11 8 0 -1.395936 -0.440225 -1.338944 12 8 0 0.958066 -1.217139 1.551125 13 8 0 -2.430284 0.277301 0.529320 14 8 0 1.939250 -0.809189 -0.455293 15 6 0 -3.485239 -0.707849 0.330203 16 1 0 -3.779068 -0.749661 -0.723476 17 1 0 -3.115586 -1.678924 0.674674 18 1 0 -4.289918 -0.328398 0.968627 19 6 0 1.771532 -2.208558 -0.820576 20 1 0 2.562709 -2.363733 -1.560590 21 1 0 1.890993 -2.858196 0.053120 22 1 0 0.772721 -2.313347 -1.261873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067187 0.000000 3 C 1.349127 2.230679 0.000000 4 H 2.230121 2.850139 1.069291 0.000000 5 C 2.154001 3.209079 1.494081 2.306091 0.000000 6 H 2.716487 3.660764 2.215573 2.958933 1.109044 7 C 1.489747 2.311922 2.125756 3.182493 1.777075 8 H 2.225122 2.776721 3.008018 4.073908 2.492975 9 C 3.487783 4.544756 2.563838 2.939217 1.524637 10 C 2.607630 3.350077 3.008570 3.913770 2.495717 11 O 4.052800 5.043743 3.056296 3.134469 2.493350 12 O 3.724419 4.488335 4.013842 4.914038 3.135109 13 O 4.504553 5.564078 3.663267 4.071707 2.356225 14 O 2.798501 3.366479 3.109950 3.755463 3.129335 15 C 5.839254 6.905401 4.938573 5.202956 3.728173 16 H 6.111148 7.157858 5.051448 5.095391 4.086897 17 H 6.088755 7.147759 5.346652 5.719201 4.090472 18 H 6.503548 7.559004 5.623702 5.905664 4.351190 19 C 4.218082 4.792730 4.311590 4.793340 4.169954 20 H 4.615133 4.998533 4.786971 5.137936 4.939506 21 H 4.840457 5.413299 5.061796 5.671617 4.683694 22 H 4.492839 5.214652 4.248101 4.584838 3.995884 6 7 8 9 10 6 H 0.000000 7 C 2.275506 0.000000 8 H 2.531774 1.099769 0.000000 9 C 2.154419 3.014110 3.762896 0.000000 10 C 3.251789 1.490532 2.161146 3.050242 0.000000 11 O 3.300334 3.770706 4.671670 1.209215 3.484271 12 O 3.695973 2.390811 2.678893 3.345477 1.210395 13 O 2.352862 3.802200 4.245339 1.383216 3.898936 14 O 4.113043 2.373513 3.264097 3.473304 1.368348 15 C 3.808780 5.104775 5.571502 2.428155 4.908377 16 H 4.313931 5.596981 6.213154 2.642615 5.390107 17 H 4.304921 5.175230 5.622813 2.805716 4.683410 18 H 4.161358 5.736555 6.046057 3.262884 5.693191 19 C 5.177191 3.701151 4.527256 4.017132 2.396984 20 H 5.988560 4.379642 5.231935 4.874018 3.224966 21 H 5.576258 4.038308 4.660048 4.524630 2.571428 22 H 5.019984 4.010499 4.916314 3.465046 2.820483 11 12 13 14 15 11 O 0.000000 12 O 3.807548 0.000000 13 O 2.252805 3.841661 0.000000 14 O 3.469933 2.270431 4.608986 0.000000 15 C 2.687539 4.636053 1.457085 5.482003 0.000000 16 H 2.480699 5.275678 2.107929 5.724912 1.094680 17 H 2.923394 4.192381 2.077880 5.252107 1.094665 18 H 3.703042 5.354484 2.004520 6.407904 1.095023 19 C 3.664500 2.696220 5.065272 1.455951 5.586597 20 H 4.406799 3.684063 6.022687 2.006735 6.549406 21 H 4.311418 2.409863 5.360181 2.111691 5.796951 22 H 2.866636 3.024729 4.492113 2.067330 4.821054 16 17 18 19 20 16 H 0.000000 17 H 1.805148 0.000000 18 H 1.817043 1.813666 0.000000 19 C 5.739945 5.138114 6.593741 0.000000 20 H 6.597281 6.140717 7.582745 1.094377 0.000000 21 H 6.099066 5.181008 6.741045 1.095282 1.816523 22 H 4.842909 4.389948 5.877539 1.096972 1.815441 21 22 21 H 0.000000 22 H 1.810138 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2792259 0.7467000 0.6167865 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8183237536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000305 0.000104 -0.000162 Rot= 1.000000 0.000015 0.000029 0.000002 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) = -0.177834989741 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9955 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=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.03D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=4.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.95D-05 Max=1.12D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.10D-05 Max=2.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.66D-06 Max=5.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.55D-07 Max=8.87D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.63D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.39D-08 Max=2.14D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.56D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002269501 -0.004553233 -0.009163547 2 1 0.001490292 -0.002925444 -0.000657540 3 6 0.001059410 0.011781023 -0.004018378 4 1 -0.001271473 0.002484049 0.000637034 5 6 0.014095939 -0.002111048 0.012017078 6 1 -0.001311510 0.001213205 -0.001624449 7 6 -0.041672282 -0.001921412 -0.009650998 8 1 -0.004742981 0.000387285 -0.000697488 9 6 0.010547047 -0.003506107 0.007634815 10 6 -0.000432985 -0.002959260 0.000124325 11 8 0.004940496 0.004394753 0.004097456 12 8 0.003664940 -0.004427791 0.001253805 13 8 0.005116926 0.001408477 0.001097360 14 8 0.002049255 -0.000838278 0.000712281 15 6 0.002315052 0.001925210 -0.001003026 16 1 0.000253088 0.000258208 -0.000096489 17 1 0.000054907 0.000118018 -0.000077984 18 1 0.000227197 0.000257541 -0.000097190 19 6 0.001146471 -0.000825772 -0.000333629 20 1 0.000056263 -0.000080839 -0.000062041 21 1 0.000071285 -0.000132452 -0.000073851 22 1 0.000073162 0.000053869 -0.000017542 ------------------------------------------------------------------- Cartesian Forces: Max 0.041672282 RMS 0.006546411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001510 at pt 29 Maximum DWI gradient std dev = 0.001443091 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 2.12613 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674043 1.966043 -0.245480 2 1 0 2.601451 2.475645 -0.379166 3 6 0 0.509558 1.918508 -0.923123 4 1 0 0.202778 2.204552 -1.906052 5 6 0 -0.321979 1.264726 0.138602 6 1 0 -0.818544 1.959438 0.848732 7 6 0 1.257939 1.049185 0.858618 8 1 0 1.403779 1.399269 1.891619 9 6 0 -1.359453 0.256282 -0.348488 10 6 0 1.397504 -0.432017 0.743083 11 8 0 -1.394068 -0.438645 -1.337433 12 8 0 0.959446 -1.218789 1.551606 13 8 0 -2.428386 0.277808 0.529759 14 8 0 1.939995 -0.809483 -0.455002 15 6 0 -3.484071 -0.706888 0.329715 16 1 0 -3.777530 -0.748115 -0.724048 17 1 0 -3.115259 -1.678236 0.674205 18 1 0 -4.288579 -0.326883 0.968044 19 6 0 1.772109 -2.208948 -0.820728 20 1 0 2.563060 -2.364170 -1.560936 21 1 0 1.891433 -2.858956 0.052696 22 1 0 0.773171 -2.313035 -1.261972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066608 0.000000 3 C 1.348142 2.232109 0.000000 4 H 2.231369 2.856309 1.068683 0.000000 5 C 2.150225 3.206377 1.498714 2.310682 0.000000 6 H 2.722192 3.670227 2.214724 2.948222 1.110624 7 C 1.494256 2.317741 2.119056 3.176733 1.749578 8 H 2.227435 2.783788 2.998669 4.063642 2.463617 9 C 3.483675 4.540405 2.566398 2.943183 1.526620 10 C 2.608529 3.341172 3.014906 3.923873 2.490172 11 O 4.048233 5.037414 3.058041 3.140022 2.495902 12 O 3.726033 4.480280 4.021109 4.924146 3.131530 13 O 4.503450 5.563803 3.665280 4.070447 2.358806 14 O 2.796100 3.351916 3.115641 3.769334 3.125897 15 C 5.837941 6.903957 4.940788 5.202691 3.731302 16 H 6.108628 7.155626 5.052686 5.094922 4.091030 17 H 6.088021 7.144585 5.350450 5.722162 4.092714 18 H 6.502539 7.559210 5.624981 5.902616 4.353747 19 C 4.215576 4.777886 4.317454 4.808296 4.167965 20 H 4.612106 4.982154 4.792181 5.153955 4.937688 21 H 4.839089 5.398945 5.068132 5.685715 4.680953 22 H 4.489470 5.201290 4.253265 4.598780 3.995164 6 7 8 9 10 6 H 0.000000 7 C 2.267254 0.000000 8 H 2.517960 1.100418 0.000000 9 C 2.150967 2.989405 3.736302 0.000000 10 C 3.262068 1.492242 2.161662 3.044027 0.000000 11 O 3.295655 3.750923 4.651092 1.209187 3.481590 12 O 3.708964 2.390197 2.677176 3.341181 1.210213 13 O 2.349727 3.780499 4.218747 1.383618 3.897024 14 O 4.120216 2.376014 3.266916 3.468942 1.368277 15 C 3.805747 5.084309 5.546757 2.429333 4.906751 16 H 4.308141 5.575937 6.188613 2.645176 5.388262 17 H 4.305581 5.157295 5.601324 2.805551 4.682183 18 H 4.157240 5.715715 6.019595 3.263911 5.691502 19 C 5.184016 3.701352 4.528987 4.013359 2.396521 20 H 5.994608 4.382758 5.237131 4.870617 3.224939 21 H 5.585210 4.040346 4.663896 4.520389 2.571115 22 H 5.024207 4.004551 4.911620 3.461781 2.819267 11 12 13 14 15 11 O 0.000000 12 O 3.807125 0.000000 13 O 2.251560 3.842055 0.000000 14 O 3.468744 2.270569 4.608114 0.000000 15 C 2.686903 4.636799 1.457434 5.481497 0.000000 16 H 2.480504 5.276275 2.108255 5.724181 1.094639 17 H 2.923315 4.193345 2.078164 5.252184 1.094629 18 H 3.702149 5.355166 2.004510 6.407269 1.095034 19 C 3.664101 2.696072 5.064773 1.456174 5.586335 20 H 4.406412 3.683937 6.022091 2.007075 6.548965 21 H 4.311019 2.409456 5.359824 2.111979 5.796911 22 H 2.866350 3.024615 4.491407 2.067208 4.820507 16 17 18 19 20 16 H 0.000000 17 H 1.805226 0.000000 18 H 1.817081 1.813608 0.000000 19 C 5.739502 5.138370 6.593467 0.000000 20 H 6.596598 6.140820 7.582297 1.094351 0.000000 21 H 6.098862 5.181441 6.741053 1.095271 1.816509 22 H 4.842233 4.389947 5.876996 1.097000 1.815406 21 22 21 H 0.000000 22 H 1.810218 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2791318 0.7479849 0.6174140 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9439506164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000290 0.000094 -0.000157 Rot= 1.000000 0.000011 0.000029 0.000004 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) = -0.180707192845 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9954 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=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.80D-04 Max=3.75D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.57D-05 Max=1.06D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.99D-05 Max=2.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=5.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.10D-07 Max=8.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.55D-07 Max=1.28D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.25D-08 Max=1.81D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.90D-09 Max=3.42D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001822951 -0.005161019 -0.008500382 2 1 0.001372132 -0.002887168 -0.000555218 3 6 0.000534415 0.011651110 -0.003898727 4 1 -0.001198034 0.002408302 0.000609812 5 6 0.011982847 -0.001227803 0.010201849 6 1 -0.001171112 0.001053200 -0.001454499 7 6 -0.039463681 -0.002189207 -0.009374543 8 1 -0.004388532 0.000306446 -0.000683993 9 6 0.010236585 -0.003209335 0.007420544 10 6 -0.001158959 -0.002795719 0.000086562 11 8 0.005394748 0.004345539 0.004266660 12 8 0.003974136 -0.004701609 0.001413207 13 8 0.005386381 0.001391890 0.001332210 14 8 0.002077785 -0.000782438 0.000899290 15 6 0.002533101 0.002065700 -0.001020943 16 1 0.000283369 0.000281008 -0.000102694 17 1 0.000059153 0.000122405 -0.000085844 18 1 0.000239779 0.000270074 -0.000106425 19 6 0.001250712 -0.000792293 -0.000297734 20 1 0.000066483 -0.000071082 -0.000058340 21 1 0.000082169 -0.000132808 -0.000073853 22 1 0.000083573 0.000054807 -0.000016939 ------------------------------------------------------------------- Cartesian Forces: Max 0.039463681 RMS 0.006195671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001466 at pt 29 Maximum DWI gradient std dev = 0.001483517 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 2.30329 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674834 1.963229 -0.249674 2 1 0 2.609644 2.458238 -0.382312 3 6 0 0.509702 1.924450 -0.925078 4 1 0 0.195686 2.219092 -1.902530 5 6 0 -0.316402 1.264334 0.143344 6 1 0 -0.825450 1.965619 0.840500 7 6 0 1.238337 1.047987 0.853912 8 1 0 1.378087 1.400911 1.887526 9 6 0 -1.354312 0.254720 -0.344757 10 6 0 1.396720 -0.433422 0.743111 11 8 0 -1.391898 -0.436995 -1.335765 12 8 0 0.961036 -1.220655 1.552184 13 8 0 -2.426263 0.278336 0.530324 14 8 0 1.940797 -0.809774 -0.454617 15 6 0 -3.482713 -0.705789 0.329188 16 1 0 -3.775699 -0.746323 -0.724696 17 1 0 -3.114883 -1.677476 0.673655 18 1 0 -4.287079 -0.325196 0.967364 19 6 0 1.772780 -2.209343 -0.820870 20 1 0 2.563503 -2.364567 -1.561278 21 1 0 1.891973 -2.859764 0.052246 22 1 0 0.773718 -2.312703 -1.262075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066066 0.000000 3 C 1.347297 2.233671 0.000000 4 H 2.232774 2.862770 1.068098 0.000000 5 C 2.146611 3.203665 1.503238 2.315037 0.000000 6 H 2.727619 3.679378 2.213953 2.937887 1.112186 7 C 1.498698 2.323260 2.112794 3.171211 1.723057 8 H 2.229772 2.790491 2.989804 4.053642 2.435593 9 C 3.479048 4.535400 2.568913 2.947525 1.528012 10 C 2.609004 3.331585 3.021459 3.934174 2.485333 11 O 4.042959 5.030287 3.059602 3.145861 2.497794 12 O 3.727373 4.471514 4.028922 4.934842 3.129193 13 O 4.501806 5.562844 3.667120 4.069388 2.360817 14 O 2.793257 3.336539 3.121754 3.783635 3.123208 15 C 5.836012 6.901748 4.942743 5.202510 3.733825 16 H 6.105377 7.152556 5.053498 5.094396 4.094261 17 H 6.086761 7.140688 5.354198 5.725368 4.094750 18 H 6.500960 7.558699 5.625953 5.899565 4.355673 19 C 4.212625 4.762246 4.323710 4.823717 4.166632 20 H 4.608671 4.965032 4.797761 5.170390 4.936447 21 H 4.837310 5.383776 5.074893 5.700291 4.679039 22 H 4.485595 5.187147 4.258725 4.613184 3.994842 6 7 8 9 10 6 H 0.000000 7 C 2.258639 0.000000 8 H 2.504143 1.101110 0.000000 9 C 2.147488 2.964442 3.709831 0.000000 10 C 3.271532 1.493966 2.162131 3.037298 0.000000 11 O 3.290828 3.730683 4.630369 1.209123 3.478236 12 O 3.721609 2.389815 2.675629 3.337058 1.210023 13 O 2.346430 3.758506 4.192284 1.383980 3.894493 14 O 4.127016 2.378440 3.269466 3.464529 1.368288 15 C 3.802487 5.063535 5.522135 2.430405 4.904527 16 H 4.302144 5.554468 6.164075 2.647556 5.385748 17 H 4.305983 5.139180 5.580029 2.805380 4.680498 18 H 4.152927 5.694623 5.993350 3.264825 5.689251 19 C 5.190497 3.701449 4.530466 4.009613 2.396112 20 H 6.000338 4.385742 5.241973 4.867224 3.225045 21 H 5.593752 4.042330 4.667514 4.516193 2.570935 22 H 5.028141 3.998439 4.906748 3.458562 2.817907 11 12 13 14 15 11 O 0.000000 12 O 3.806661 0.000000 13 O 2.250310 3.842521 0.000000 14 O 3.467311 2.270683 4.607093 0.000000 15 C 2.686229 4.637640 1.457753 5.480841 0.000000 16 H 2.480241 5.276915 2.108549 5.723224 1.094604 17 H 2.923224 4.194475 2.078448 5.252219 1.094592 18 H 3.701212 5.355985 2.004468 6.406503 1.095045 19 C 3.663540 2.695889 5.064211 1.456421 5.586011 20 H 4.405859 3.683759 6.021420 2.007447 6.548445 21 H 4.310476 2.408970 5.359421 2.112286 5.796857 22 H 2.865939 3.024518 4.490663 2.067089 4.819906 16 17 18 19 20 16 H 0.000000 17 H 1.805301 0.000000 18 H 1.817120 1.813551 0.000000 19 C 5.738928 5.138652 6.593154 0.000000 20 H 6.595761 6.140936 7.581790 1.094322 0.000000 21 H 6.098589 5.181946 6.741080 1.095257 1.816490 22 H 4.841438 4.389965 5.876415 1.097028 1.815363 21 22 21 H 0.000000 22 H 1.810307 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2790667 0.7493289 0.6180720 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0764677563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000274 0.000087 -0.000152 Rot= 1.000000 0.000007 0.000029 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) = -0.183391366632 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9954 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=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.12D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.78D-04 Max=3.48D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.24D-05 Max=1.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.90D-05 Max=2.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=5.30D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.71D-07 Max=7.93D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.49D-07 Max=1.20D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.14D-08 Max=1.63D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-09 Max=3.49D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001287741 -0.005736792 -0.007764002 2 1 0.001232912 -0.002817022 -0.000461669 3 6 0.000018989 0.011407681 -0.003703860 4 1 -0.001100440 0.002317132 0.000574608 5 6 0.009450105 -0.000237051 0.008149140 6 1 -0.001041856 0.000911749 -0.001274000 7 6 -0.036390710 -0.002474919 -0.008815635 8 1 -0.003969617 0.000223101 -0.000648123 9 6 0.009697888 -0.002836652 0.007043917 10 6 -0.001897141 -0.002631294 0.000028777 11 8 0.005825899 0.004179772 0.004358703 12 8 0.004247643 -0.004941934 0.001572811 13 8 0.005592232 0.001336418 0.001590487 14 8 0.002066726 -0.000723338 0.001086768 15 6 0.002735295 0.002193555 -0.001022041 16 1 0.000313476 0.000302556 -0.000108063 17 1 0.000062923 0.000125415 -0.000093515 18 1 0.000248752 0.000278828 -0.000115571 19 6 0.001352296 -0.000741628 -0.000256089 20 1 0.000078024 -0.000057988 -0.000053141 21 1 0.000094124 -0.000130744 -0.000072635 22 1 0.000094740 0.000053158 -0.000016865 ------------------------------------------------------------------- Cartesian Forces: Max 0.036390710 RMS 0.005739699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001394 at pt 29 Maximum DWI gradient std dev = 0.001609811 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17714 NET REACTION COORDINATE UP TO THIS POINT = 2.48043 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.675378 1.959841 -0.253822 2 1 0 2.617621 2.439807 -0.385170 3 6 0 0.509568 1.930772 -0.927081 4 1 0 0.188667 2.234325 -1.898947 5 6 0 -0.311824 1.264494 0.147324 6 1 0 -0.832161 1.971476 0.832701 7 6 0 1.218871 1.046520 0.849157 8 1 0 1.353012 1.402144 1.883355 9 6 0 -1.349067 0.253246 -0.340942 10 6 0 1.395452 -0.434867 0.743106 11 8 0 -1.389352 -0.435290 -1.333922 12 8 0 0.962879 -1.222788 1.552882 13 8 0 -2.423872 0.278880 0.531055 14 8 0 1.941658 -0.810068 -0.454118 15 6 0 -3.481121 -0.704523 0.328617 16 1 0 -3.773500 -0.744228 -0.725437 17 1 0 -3.114450 -1.676633 0.673005 18 1 0 -4.285395 -0.323310 0.966560 19 6 0 1.773570 -2.209741 -0.821002 20 1 0 2.564069 -2.364902 -1.561612 21 1 0 1.892648 -2.860626 0.051768 22 1 0 0.774394 -2.312362 -1.262190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065571 0.000000 3 C 1.346565 2.235324 0.000000 4 H 2.234299 2.869419 1.067542 0.000000 5 C 2.143222 3.201025 1.507633 2.319114 0.000000 6 H 2.732842 3.688299 2.213307 2.927983 1.113695 7 C 1.503035 2.328371 2.107138 3.166114 1.697972 8 H 2.232145 2.796818 2.981509 4.044012 2.409238 9 C 3.473805 4.529637 2.571414 2.952402 1.528691 10 C 2.608994 3.321212 3.028293 3.944788 2.481446 11 O 4.036811 5.022166 3.060991 3.152180 2.498885 12 O 3.728399 4.461930 4.037405 4.946327 3.128423 13 O 4.499501 5.561090 3.668783 4.068664 2.362081 14 O 2.789878 3.320146 3.128383 3.798531 3.121494 15 C 5.833315 6.898620 4.944406 5.202520 3.735551 16 H 6.101204 7.148446 5.053806 5.093885 4.096325 17 H 6.084851 7.135927 5.357905 5.728971 4.096496 18 H 6.498687 7.557356 5.626582 5.896597 4.356780 19 C 4.209127 4.745595 4.330451 4.839794 4.166153 20 H 4.604725 4.946929 4.803792 5.187409 4.935964 21 H 4.835027 5.367596 5.082179 5.715537 4.678188 22 H 4.481104 5.172016 4.264577 4.628271 3.995059 6 7 8 9 10 6 H 0.000000 7 C 2.250011 0.000000 8 H 2.490581 1.101829 0.000000 9 C 2.144048 2.939375 3.683570 0.000000 10 C 3.280362 1.495639 2.162540 3.030023 0.000000 11 O 3.285916 3.710044 4.609512 1.209015 3.474072 12 O 3.734186 2.389669 2.674263 3.333216 1.209825 13 O 2.342949 3.736313 4.165967 1.384284 3.891225 14 O 4.133639 2.380729 3.271723 3.460104 1.368380 15 C 3.798955 5.042524 5.497645 2.431314 4.901580 16 H 4.295849 5.532621 6.139530 2.649654 5.382414 17 H 4.306163 5.120964 5.558960 2.805192 4.678260 18 H 4.148347 5.673374 5.967356 3.265579 5.686334 19 C 5.196840 3.701400 4.531681 4.005948 2.395743 20 H 6.005938 4.388527 5.246437 4.863884 3.225279 21 H 5.602111 4.044205 4.670881 4.512109 2.570887 22 H 5.031983 3.992172 4.901715 3.455449 2.816365 11 12 13 14 15 11 O 0.000000 12 O 3.806150 0.000000 13 O 2.249091 3.843073 0.000000 14 O 3.465566 2.270770 4.605891 0.000000 15 C 2.685521 4.638594 1.458026 5.479996 0.000000 16 H 2.479890 5.277598 2.108796 5.721974 1.094574 17 H 2.923123 4.195804 2.078721 5.252197 1.094554 18 H 3.700246 5.356978 2.004387 6.405580 1.095057 19 C 3.662763 2.695667 5.063576 1.456689 5.585614 20 H 4.405086 3.683519 6.020664 2.007846 6.547836 21 H 4.309746 2.408387 5.358970 2.112607 5.796794 22 H 2.865369 3.024455 4.489896 2.066971 4.819256 16 17 18 19 20 16 H 0.000000 17 H 1.805371 0.000000 18 H 1.817158 1.813496 0.000000 19 C 5.738191 5.138969 6.592803 0.000000 20 H 6.594737 6.141076 7.581221 1.094289 0.000000 21 H 6.098231 5.182549 6.741145 1.095243 1.816465 22 H 4.840505 4.390016 5.875808 1.097055 1.815310 21 22 21 H 0.000000 22 H 1.810406 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2790174 0.7507373 0.6187617 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.2151050646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000256 0.000081 -0.000148 Rot= 1.000000 0.000002 0.000029 0.000009 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) = -0.185848447282 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9953 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=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.09D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.75D-04 Max=3.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.07D-05 Max=9.50D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.25D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.02D-06 Max=5.06D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.38D-07 Max=7.51D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.43D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.06D-08 Max=1.50D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.54D-09 Max=3.50D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000690482 -0.006261118 -0.006974319 2 1 0.001075897 -0.002714777 -0.000383133 3 6 -0.000482474 0.011051826 -0.003430016 4 1 -0.000980008 0.002213488 0.000532906 5 6 0.006634211 0.000846277 0.005954724 6 1 -0.000927879 0.000794349 -0.001092573 7 6 -0.032568322 -0.002750329 -0.008005668 8 1 -0.003500176 0.000140814 -0.000593072 9 6 0.008923953 -0.002386191 0.006496812 10 6 -0.002612008 -0.002481538 -0.000041020 11 8 0.006219028 0.003882341 0.004359581 12 8 0.004470873 -0.005144389 0.001727476 13 8 0.005719968 0.001236911 0.001867843 14 8 0.002009201 -0.000666063 0.001267243 15 6 0.002910702 0.002301784 -0.001003980 16 1 0.000342287 0.000321905 -0.000112279 17 1 0.000065822 0.000126677 -0.000100703 18 1 0.000253138 0.000282892 -0.000124318 19 6 0.001450556 -0.000675269 -0.000211127 20 1 0.000090967 -0.000041679 -0.000046539 21 1 0.000107153 -0.000126258 -0.000070280 22 1 0.000106630 0.000048349 -0.000017559 ------------------------------------------------------------------- Cartesian Forces: Max 0.032568322 RMS 0.005207116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001267 at pt 29 Maximum DWI gradient std dev = 0.001811003 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 2.65754 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.675600 1.955759 -0.257934 2 1 0 2.625314 2.420167 -0.387846 3 6 0 0.509106 1.937557 -0.929116 4 1 0 0.181819 2.250486 -1.895296 5 6 0 -0.308529 1.265376 0.150372 6 1 0 -0.838829 1.977197 0.825318 7 6 0 1.199767 1.044727 0.844430 8 1 0 1.328726 1.402919 1.879171 9 6 0 -1.343781 0.251912 -0.337088 10 6 0 1.393609 -0.436390 0.743054 11 8 0 -1.386343 -0.433565 -1.331893 12 8 0 0.965021 -1.225250 1.553730 13 8 0 -2.421169 0.279429 0.532003 14 8 0 1.942579 -0.810370 -0.453482 15 6 0 -3.479250 -0.703052 0.327999 16 1 0 -3.770844 -0.741761 -0.726290 17 1 0 -3.113951 -1.675692 0.672229 18 1 0 -4.283507 -0.321199 0.965602 19 6 0 1.774510 -2.210139 -0.821120 20 1 0 2.564802 -2.365142 -1.561931 21 1 0 1.893501 -2.861543 0.051256 22 1 0 0.775239 -2.312031 -1.262327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065132 0.000000 3 C 1.345929 2.237012 0.000000 4 H 2.235889 2.876085 1.067026 0.000000 5 C 2.140120 3.198539 1.511836 2.322852 0.000000 6 H 2.737928 3.697063 2.212813 2.918587 1.115104 7 C 1.507184 2.332921 2.102291 3.161673 1.674921 8 H 2.234541 2.802730 2.973901 4.034893 2.385009 9 C 3.467856 4.523009 2.573924 2.958000 1.528553 10 C 2.608424 3.309977 3.035477 3.955835 2.478821 11 O 4.029610 5.012824 3.062218 3.159222 2.499039 12 O 3.729057 4.451444 4.046694 4.958823 3.129627 13 O 4.496399 5.558405 3.670255 4.068463 2.362410 14 O 2.785855 3.302545 3.135630 3.814177 3.121034 15 C 5.829672 6.894391 4.945719 5.202870 3.736273 16 H 6.095878 7.143050 5.053499 5.093492 4.096921 17 H 6.082141 7.130146 5.361568 5.733163 4.097879 18 H 6.495578 7.555045 5.626817 5.893847 4.356864 19 C 4.204958 4.727719 4.337775 4.856717 4.166780 20 H 4.600139 4.927608 4.810360 5.205167 4.936464 21 H 4.832130 5.350217 5.090093 5.731646 4.678700 22 H 4.475878 5.155695 4.270931 4.644282 3.996013 6 7 8 9 10 6 H 0.000000 7 C 2.241817 0.000000 8 H 2.477639 1.102551 0.000000 9 C 2.140741 2.914478 3.657720 0.000000 10 C 3.288761 1.497184 2.162875 3.022213 0.000000 11 O 3.281022 3.689133 4.588595 1.208854 3.468940 12 O 3.747015 2.389771 2.673100 3.329830 1.209621 13 O 2.339284 3.714091 4.139904 1.384501 3.887090 14 O 4.140301 2.382799 3.273642 3.455742 1.368550 15 C 3.795113 5.021418 5.473380 2.431980 4.897769 16 H 4.289164 5.510506 6.115038 2.651321 5.378085 17 H 4.306183 5.102793 5.538225 2.804975 4.675359 18 H 4.143442 5.652144 5.941746 3.266106 5.682644 19 C 5.203276 3.701154 4.532602 4.002464 2.395394 20 H 6.011620 4.391025 5.250462 4.860682 3.225637 21 H 5.610544 4.045904 4.673958 4.508260 2.570962 22 H 5.035966 3.985784 4.896551 3.452552 2.814599 11 12 13 14 15 11 O 0.000000 12 O 3.805588 0.000000 13 O 2.247963 3.843731 0.000000 14 O 3.463424 2.270824 4.604469 0.000000 15 C 2.684796 4.639683 1.458226 5.478911 0.000000 16 H 2.479433 5.278321 2.108970 5.720344 1.094554 17 H 2.923015 4.197375 2.078968 5.252095 1.094516 18 H 3.699280 5.358195 2.004262 6.404470 1.095070 19 C 3.661706 2.695402 5.062866 1.456969 5.585139 20 H 4.404027 3.683205 6.019819 2.008267 6.547133 21 H 4.308776 2.407688 5.358470 2.112931 5.796735 22 H 2.864595 3.024448 4.489132 2.066857 4.818571 16 17 18 19 20 16 H 0.000000 17 H 1.805433 0.000000 18 H 1.817194 1.813444 0.000000 19 C 5.737253 5.139336 6.592423 0.000000 20 H 6.593487 6.141258 7.580598 1.094253 0.000000 21 H 6.097775 5.183284 6.741277 1.095228 1.816433 22 H 4.839416 4.390129 5.875201 1.097082 1.815247 21 22 21 H 0.000000 22 H 1.810518 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2789633 0.7522127 0.6194817 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.3582672664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000236 0.000080 -0.000145 Rot= 1.000000 -0.000003 0.000030 0.000012 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) = -0.188054183660 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9953 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=1.52D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.06D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=3.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.96D-05 Max=9.04D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.86D-06 Max=4.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.11D-07 Max=7.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.39D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.99D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-09 Max=3.46D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067356 -0.006705327 -0.006159371 2 1 0.000906007 -0.002580506 -0.000325140 3 6 -0.000959696 0.010586394 -0.003077881 4 1 -0.000840072 0.002099348 0.000486765 5 6 0.003748463 0.001988078 0.003759905 6 1 -0.000830259 0.000703978 -0.000919134 7 6 -0.028208424 -0.002978573 -0.007010921 8 1 -0.002998074 0.000063738 -0.000524513 9 6 0.007922311 -0.001857169 0.005777658 10 6 -0.003261297 -0.002360097 -0.000111359 11 8 0.006553253 0.003442569 0.004257603 12 8 0.004626548 -0.005302542 0.001869802 13 8 0.005754438 0.001090006 0.002154664 14 8 0.001897455 -0.000616168 0.001431646 15 6 0.003044260 0.002380247 -0.000964566 16 1 0.000368050 0.000337655 -0.000114906 17 1 0.000067332 0.000125739 -0.000106957 18 1 0.000251884 0.000281286 -0.000132152 19 6 0.001544817 -0.000596445 -0.000166137 20 1 0.000105315 -0.000022509 -0.000038742 21 1 0.000121182 -0.000119533 -0.000066988 22 1 0.000119152 0.000039832 -0.000019276 ------------------------------------------------------------------- Cartesian Forces: Max 0.028208424 RMS 0.004640665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001081 at pt 33 Maximum DWI gradient std dev = 0.002049815 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17706 NET REACTION COORDINATE UP TO THIS POINT = 2.83460 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.675416 1.950865 -0.262007 2 1 0 2.632592 2.399228 -0.390488 3 6 0 0.508254 1.944865 -0.931145 4 1 0 0.175308 2.267770 -1.891578 5 6 0 -0.306799 1.267190 0.152316 6 1 0 -0.845587 1.982990 0.818344 7 6 0 1.181355 1.042565 0.839828 8 1 0 1.305563 1.403181 1.875046 9 6 0 -1.338584 0.250807 -0.333298 10 6 0 1.391101 -0.438038 0.742950 11 8 0 -1.382782 -0.431886 -1.329681 12 8 0 0.967505 -1.228107 1.554761 13 8 0 -2.418121 0.279958 0.533228 14 8 0 1.943544 -0.810689 -0.452681 15 6 0 -3.477060 -0.701347 0.327336 16 1 0 -3.767644 -0.738859 -0.727268 17 1 0 -3.113382 -1.674648 0.671306 18 1 0 -4.281410 -0.318851 0.964459 19 6 0 1.775639 -2.210531 -0.821222 20 1 0 2.565758 -2.365242 -1.562221 21 1 0 1.894589 -2.862517 0.050707 22 1 0 0.776302 -2.311746 -1.262502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064764 0.000000 3 C 1.345380 2.238653 0.000000 4 H 2.237467 2.882499 1.066562 0.000000 5 C 2.137347 3.196273 1.515731 2.326175 0.000000 6 H 2.742926 3.705705 2.212476 2.909811 1.116358 7 C 1.511008 2.336728 2.098465 3.158138 1.654609 8 H 2.236905 2.808159 2.967125 4.026469 2.363473 9 C 3.461137 4.515442 2.576444 2.964497 1.527558 10 C 2.607226 3.297887 3.043064 3.967403 2.477805 11 O 4.021194 5.002051 3.063298 3.167257 2.498182 12 O 3.729295 4.440052 4.056894 4.972523 3.133243 13 O 4.492368 5.554660 3.671508 4.069023 2.361652 14 O 2.781084 3.283629 3.143574 3.830665 3.122122 15 C 5.824908 6.888880 4.946609 5.203751 3.735816 16 H 6.089169 7.136107 5.052450 5.093359 4.095772 17 H 6.078486 7.123207 5.365162 5.738162 4.098861 18 H 6.491502 7.551639 5.626598 5.891510 4.355758 19 C 4.199998 4.708479 4.345763 4.874618 4.168797 20 H 4.594784 4.906893 4.817531 5.223747 4.938197 21 H 4.828506 5.331534 5.098713 5.748760 4.680910 22 H 4.469815 5.138044 4.277895 4.661427 3.997950 6 7 8 9 10 6 H 0.000000 7 C 2.234581 0.000000 8 H 2.465815 1.103245 0.000000 9 C 2.137705 2.890189 3.632666 0.000000 10 C 3.296943 1.498521 2.163110 3.013967 0.000000 11 O 3.276311 3.668184 4.567816 1.208636 3.462696 12 O 3.760419 2.390149 2.672179 3.327161 1.209413 13 O 2.335481 3.692126 4.114357 1.384600 3.881967 14 O 4.147215 2.384546 3.275141 3.451578 1.368793 15 C 3.790964 5.000470 5.449581 2.432306 4.892959 16 H 4.282032 5.488338 6.090797 2.652355 5.372586 17 H 4.306138 5.084919 5.518070 2.804730 4.671691 18 H 4.138200 5.631232 5.916826 3.266329 5.678084 19 C 5.210050 3.700661 4.533183 3.999330 2.395044 20 H 6.017598 4.393127 5.253943 4.857762 3.226105 21 H 5.619321 4.047355 4.676681 4.504848 2.571147 22 H 5.040357 3.979354 4.891320 3.450049 2.812578 11 12 13 14 15 11 O 0.000000 12 O 3.804973 0.000000 13 O 2.247015 3.844509 0.000000 14 O 3.460790 2.270840 4.602787 0.000000 15 C 2.684085 4.640927 1.458322 5.477529 0.000000 16 H 2.478851 5.279078 2.109041 5.718236 1.094548 17 H 2.922906 4.199229 2.079167 5.251882 1.094482 18 H 3.698364 5.359693 2.004090 6.403143 1.095084 19 C 3.660291 2.695095 5.062084 1.457249 5.584591 20 H 4.402603 3.682808 6.018890 2.008698 6.546344 21 H 4.307504 2.406857 5.357932 2.113243 5.796705 22 H 2.863570 3.024534 4.488420 2.066746 4.817889 16 17 18 19 20 16 H 0.000000 17 H 1.805483 0.000000 18 H 1.817224 1.813398 0.000000 19 C 5.736081 5.139779 6.592036 0.000000 20 H 6.591984 6.141514 7.579943 1.094214 0.000000 21 H 6.097217 5.184201 6.741523 1.095215 1.816394 22 H 4.838171 4.390347 5.874643 1.097108 1.815172 21 22 21 H 0.000000 22 H 1.810644 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2788740 0.7537497 0.6202252 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.5030081306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000210 0.000081 -0.000144 Rot= 1.000000 -0.000008 0.000030 0.000015 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) = -0.190004556100 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9952 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=1.52D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=2.02D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=2.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.88D-05 Max=8.67D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.75D-06 Max=4.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.90D-07 Max=6.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.36D-07 Max=1.01D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=3.39D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000533373 -0.007029992 -0.005360952 2 1 0.000731337 -0.002416316 -0.000291340 3 6 -0.001392007 0.010022043 -0.002658631 4 1 -0.000687818 0.001976059 0.000439017 5 6 0.001076879 0.003123291 0.001752168 6 1 -0.000746836 0.000640310 -0.000761133 7 6 -0.023640966 -0.003120011 -0.005936172 8 1 -0.002487727 -0.000003317 -0.000450649 9 6 0.006732123 -0.001254768 0.004902646 10 6 -0.003798089 -0.002276032 -0.000167938 11 8 0.006801625 0.002864386 0.004050108 12 8 0.004696503 -0.005407082 0.001989868 13 8 0.005683790 0.000897478 0.002432556 14 8 0.001724653 -0.000578899 0.001569412 15 6 0.003117280 0.002415786 -0.000902813 16 1 0.000388243 0.000347904 -0.000115387 17 1 0.000066878 0.000122140 -0.000111627 18 1 0.000244158 0.000273225 -0.000138285 19 6 0.001634332 -0.000511162 -0.000125335 20 1 0.000120919 -0.000001206 -0.000030134 21 1 0.000135977 -0.000111078 -0.000063125 22 1 0.000132119 0.000027243 -0.000022257 ------------------------------------------------------------------- Cartesian Forces: Max 0.023640966 RMS 0.004093711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000832 at pt 33 Maximum DWI gradient std dev = 0.002249923 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17700 NET REACTION COORDINATE UP TO THIS POINT = 3.01161 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674753 1.945093 -0.266019 2 1 0 2.639264 2.377099 -0.393291 3 6 0 0.506957 1.952697 -0.933100 4 1 0 0.169361 2.286230 -1.887815 5 6 0 -0.306813 1.270139 0.153049 6 1 0 -0.852502 1.989053 0.811799 7 6 0 1.164035 1.040033 0.835449 8 1 0 1.284027 1.402902 1.871051 9 6 0 -1.333677 0.250061 -0.329739 10 6 0 1.387872 -0.439859 0.742795 11 8 0 -1.378611 -0.430360 -1.327316 12 8 0 0.970344 -1.231405 1.556000 13 8 0 -2.414726 0.280433 0.534780 14 8 0 1.944519 -0.811034 -0.451696 15 6 0 -3.474538 -0.699400 0.326639 16 1 0 -3.763847 -0.735493 -0.728376 17 1 0 -3.112748 -1.673510 0.670221 18 1 0 -4.279129 -0.316288 0.963111 19 6 0 1.776994 -2.210908 -0.821310 20 1 0 2.567002 -2.365145 -1.562468 21 1 0 1.895972 -2.863540 0.050120 22 1 0 0.777638 -2.311563 -1.262736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064476 0.000000 3 C 1.344917 2.240144 0.000000 4 H 2.238929 2.888301 1.066160 0.000000 5 C 2.134897 3.194247 1.519153 2.329014 0.000000 6 H 2.747844 3.714196 2.212267 2.901799 1.117393 7 C 1.514331 2.339626 2.095823 3.155718 1.637685 8 H 2.239130 2.813000 2.961313 4.018933 2.345193 9 C 3.453671 4.506949 2.578943 2.971987 1.525809 10 C 2.605379 3.285107 3.051058 3.979503 2.478679 11 O 4.011504 4.989745 3.064267 3.176514 2.496383 12 O 3.729086 4.427904 4.068028 4.987505 3.139606 13 O 4.487339 5.549788 3.672516 4.070589 2.359775 14 O 2.775514 3.263476 3.152227 3.847943 3.124978 15 C 5.818915 6.881985 4.947005 5.205361 3.734126 16 H 6.080928 7.127436 5.050548 5.093646 4.092744 17 H 6.073796 7.115064 5.368639 5.744156 4.099489 18 H 6.486395 7.547074 5.625880 5.889817 4.353418 19 C 4.194180 4.687913 4.354434 4.893483 4.172447 20 H 4.588577 4.884780 4.825313 5.243074 4.941366 21 H 4.824088 5.311628 5.108054 5.766881 4.685099 22 H 4.462889 5.119096 4.285539 4.679790 4.001134 6 7 8 9 10 6 H 0.000000 7 C 2.228816 0.000000 8 H 2.455676 1.103876 0.000000 9 C 2.135118 2.867103 3.609002 0.000000 10 C 3.305095 1.499589 2.163218 3.005519 0.000000 11 O 3.272027 3.647555 4.547532 1.208367 3.455268 12 O 3.774647 2.390845 2.671559 3.325548 1.209206 13 O 2.331666 3.670820 4.089784 1.384552 3.875802 14 O 4.154544 2.385864 3.276113 3.447805 1.369100 15 C 3.786585 4.980047 5.426677 2.432199 4.887083 16 H 4.274484 5.466448 6.067190 2.652538 5.365813 17 H 4.306173 5.067690 5.498903 2.804486 4.667199 18 H 4.132707 5.611054 5.893104 3.266175 5.672628 19 C 5.217372 3.699891 4.533371 3.996785 2.394672 20 H 6.024051 4.394720 5.256734 4.855329 3.226656 21 H 5.628670 4.048500 4.678973 4.502158 2.571418 22 H 5.045429 3.973019 4.886134 3.448196 2.810305 11 12 13 14 15 11 O 0.000000 12 O 3.804311 0.000000 13 O 2.246366 3.845419 0.000000 14 O 3.457574 2.270809 4.600810 0.000000 15 C 2.683441 4.642342 1.458285 5.475805 0.000000 16 H 2.478141 5.279855 2.108980 5.715566 1.094559 17 H 2.922808 4.201394 2.079295 5.251525 1.094454 18 H 3.697576 5.361523 2.003881 6.401581 1.095097 19 C 3.658448 2.694757 5.061253 1.457508 5.583998 20 H 4.400745 3.682326 6.017902 2.009119 6.545505 21 H 4.305878 2.405894 5.357385 2.113518 5.796752 22 H 2.862256 3.024756 4.487839 2.066636 4.817280 16 17 18 19 20 16 H 0.000000 17 H 1.805514 0.000000 18 H 1.817244 1.813361 0.000000 19 C 5.734668 5.140335 6.591690 0.000000 20 H 6.590229 6.141891 7.579305 1.094174 0.000000 21 H 6.096572 5.185361 6.741951 1.095205 1.816348 22 H 4.836799 4.390734 5.874216 1.097133 1.815085 21 22 21 H 0.000000 22 H 1.810784 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2787080 0.7553303 0.6209770 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.6447307749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000177 0.000086 -0.000145 Rot= 1.000000 -0.000012 0.000031 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191717813988 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9952 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=1.52D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=2.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.83D-05 Max=8.39D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.68D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.66D-06 Max=4.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.74D-07 Max=6.54D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.34D-07 Max=9.61D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.92D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.30D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001054753 -0.007191151 -0.004633929 2 1 0.000563795 -0.002228585 -0.000281543 3 6 -0.001748091 0.009383587 -0.002199437 4 1 -0.000535393 0.001844984 0.000393236 5 6 -0.001089089 0.004153422 0.000129459 6 1 -0.000672899 0.000598767 -0.000623184 7 6 -0.019279124 -0.003146617 -0.004908937 8 1 -0.002000284 -0.000055581 -0.000380908 9 6 0.005440660 -0.000597763 0.003919543 10 6 -0.004180138 -0.002229397 -0.000196424 11 8 0.006935603 0.002180686 0.003753415 12 8 0.004666865 -0.005446435 0.002076517 13 8 0.005506506 0.000670544 0.002672135 14 8 0.001488709 -0.000557464 0.001669870 15 6 0.003111916 0.002395001 -0.000820585 16 1 0.000399814 0.000350526 -0.000113160 17 1 0.000064033 0.000115623 -0.000113923 18 1 0.000229948 0.000258647 -0.000141686 19 6 0.001718265 -0.000428686 -0.000093313 20 1 0.000137370 0.000021040 -0.000021293 21 1 0.000151088 -0.000101811 -0.000059226 22 1 0.000145201 0.000010662 -0.000026626 ------------------------------------------------------------------- Cartesian Forces: Max 0.019279124 RMS 0.003614895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000553 at pt 33 Maximum DWI gradient std dev = 0.002325073 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17696 NET REACTION COORDINATE UP TO THIS POINT = 3.18856 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.673589 1.938489 -0.269952 2 1 0 2.645135 2.354137 -0.396472 3 6 0 0.505201 1.960973 -0.934899 4 1 0 0.164198 2.305707 -1.884037 5 6 0 -0.308518 1.274335 0.152624 6 1 0 -0.859537 1.995525 0.805739 7 6 0 1.148157 1.037189 0.831366 8 1 0 1.264658 1.402111 1.867226 9 6 0 -1.329291 0.249829 -0.326622 10 6 0 1.383944 -0.441888 0.742607 11 8 0 -1.373836 -0.429116 -1.324858 12 8 0 0.973507 -1.235148 1.557453 13 8 0 -2.411032 0.280809 0.536681 14 8 0 1.945442 -0.811415 -0.450527 15 6 0 -3.471723 -0.697240 0.325932 16 1 0 -3.759477 -0.731697 -0.729595 17 1 0 -3.112074 -1.672308 0.668984 18 1 0 -4.276729 -0.313573 0.961566 19 6 0 1.778606 -2.211267 -0.821385 20 1 0 2.568593 -2.364794 -1.562653 21 1 0 1.897703 -2.864600 0.049495 22 1 0 0.779295 -2.311555 -1.263057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064271 0.000000 3 C 1.344541 2.241383 0.000000 4 H 2.240175 2.893138 1.065828 0.000000 5 C 2.132702 3.192420 1.521945 2.331346 0.000000 6 H 2.752652 3.722452 2.212132 2.894675 1.118168 7 C 1.517011 2.341556 2.094388 3.154478 1.624448 8 H 2.241083 2.817162 2.956519 4.012415 2.330466 9 C 3.445588 4.497672 2.581352 2.980383 1.523570 10 C 2.602953 3.271982 3.059405 3.992032 2.481517 11 O 4.000648 4.975996 3.065188 3.187082 2.493913 12 O 3.728471 4.415330 4.079990 5.003648 3.148752 13 O 4.481371 5.543852 3.673270 4.073315 2.356938 14 O 2.769203 3.242409 3.161494 3.865777 3.129613 15 C 5.811745 6.873771 4.946890 5.207838 3.731355 16 H 6.071192 7.117050 5.047782 5.094485 4.087981 17 H 6.068116 7.105837 5.371951 5.751215 4.099910 18 H 6.480332 7.541429 5.624677 5.888965 4.350004 19 C 4.187551 4.666298 4.363717 4.913104 4.177822 20 H 4.581523 4.861497 4.833624 5.262888 4.946029 21 H 4.818915 5.290818 5.118032 5.785816 4.691357 22 H 4.455210 5.099119 4.293869 4.699263 4.005758 6 7 8 9 10 6 H 0.000000 7 C 2.224838 0.000000 8 H 2.447673 1.104421 0.000000 9 C 2.133159 2.845808 3.587380 0.000000 10 C 3.313334 1.500381 2.163176 2.997227 0.000000 11 O 3.268461 3.627644 4.528184 1.208067 3.446727 12 O 3.789773 2.391908 2.671304 3.325324 1.209005 13 O 2.328042 3.650586 4.066739 1.384346 3.868661 14 O 4.162335 2.386682 3.276453 3.444629 1.369452 15 C 3.782157 4.960545 5.405198 2.431621 4.880197 16 H 4.266690 5.445221 6.044712 2.651713 5.357811 17 H 4.306463 5.051467 5.481206 2.804311 4.661923 18 H 4.127156 5.592039 5.871181 3.265614 5.666359 19 C 5.225364 3.698853 4.533130 3.995098 2.394270 20 H 6.031065 4.395731 5.258697 4.853610 3.227257 21 H 5.638715 4.049333 4.680781 4.500514 2.571748 22 H 5.051399 3.966958 4.881144 3.447280 2.807836 11 12 13 14 15 11 O 0.000000 12 O 3.803606 0.000000 13 O 2.246129 3.846454 0.000000 14 O 3.453725 2.270725 4.598521 0.000000 15 C 2.682932 4.643927 1.458102 5.473719 0.000000 16 H 2.477332 5.280642 2.108773 5.712296 1.094589 17 H 2.922739 4.203862 2.079334 5.250991 1.094436 18 H 3.697008 5.363707 2.003657 6.399786 1.095109 19 C 3.656150 2.694413 5.060420 1.457722 5.583419 20 H 4.398426 3.681774 6.016900 2.009510 6.544686 21 H 4.303882 2.404826 5.356879 2.113734 5.796948 22 H 2.860659 3.025169 4.487493 2.066525 4.816851 16 17 18 19 20 16 H 0.000000 17 H 1.805520 0.000000 18 H 1.817251 1.813335 0.000000 19 C 5.733054 5.141053 6.591451 0.000000 20 H 6.588282 6.142453 7.578761 1.094134 0.000000 21 H 6.095895 5.186829 6.742642 1.095199 1.816293 22 H 4.835388 4.391375 5.874032 1.097157 1.814988 21 22 21 H 0.000000 22 H 1.810936 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2784193 0.7569236 0.6217142 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.7778714531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000138 0.000094 -0.000147 Rot= 1.000000 -0.000016 0.000030 0.000020 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) = -0.193228766070 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9951 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=1.52D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.94D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=3.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.80D-05 Max=8.22D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.66D-05 Max=1.77D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.60D-06 Max=4.29D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.62D-07 Max=6.31D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.33D-07 Max=9.22D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.89D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.12D-09 Max=3.23D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001446209 -0.007158710 -0.004030895 2 1 0.000416491 -0.002028817 -0.000290388 3 6 -0.001996004 0.008709817 -0.001740624 4 1 -0.000397778 0.001708360 0.000352980 5 6 -0.002570555 0.004969545 -0.000978582 6 1 -0.000603395 0.000570823 -0.000505799 7 6 -0.015494474 -0.003058732 -0.004037461 8 1 -0.001567465 -0.000090048 -0.000322890 9 6 0.004176738 0.000075602 0.002910833 10 6 -0.004386057 -0.002208346 -0.000188181 11 8 0.006935856 0.001460072 0.003407836 12 8 0.004535395 -0.005410284 0.002121253 13 8 0.005237258 0.000431361 0.002837292 14 8 0.001196593 -0.000551076 0.001725320 15 6 0.003020307 0.002310475 -0.000723750 16 1 0.000400184 0.000343950 -0.000107912 17 1 0.000058873 0.000106418 -0.000113150 18 1 0.000210653 0.000238725 -0.000141346 19 6 0.001795740 -0.000359793 -0.000073518 20 1 0.000154002 0.000042753 -0.000012882 21 1 0.000165886 -0.000092902 -0.000055851 22 1 0.000157963 -0.000009194 -0.000032285 ------------------------------------------------------------------- Cartesian Forces: Max 0.015494474 RMS 0.003226467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000310 at pt 33 Maximum DWI gradient std dev = 0.002277761 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17695 NET REACTION COORDINATE UP TO THIS POINT = 3.36551 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.671972 1.931220 -0.273814 2 1 0 2.650100 2.330824 -0.400212 3 6 0 0.503034 1.969562 -0.936468 4 1 0 0.159921 2.325866 -1.880259 5 6 0 -0.311610 1.279731 0.151279 6 1 0 -0.866561 2.002444 0.800242 7 6 0 1.133862 1.034133 0.827584 8 1 0 1.247783 1.400908 1.863560 9 6 0 -1.325599 0.250247 -0.324133 10 6 0 1.379416 -0.444141 0.742421 11 8 0 -1.368536 -0.428262 -1.322370 12 8 0 0.976914 -1.239288 1.559101 13 8 0 -2.407124 0.281052 0.538899 14 8 0 1.946235 -0.811842 -0.449192 15 6 0 -3.468703 -0.694936 0.325243 16 1 0 -3.754648 -0.727581 -0.730882 17 1 0 -3.111391 -1.671089 0.667629 18 1 0 -4.274293 -0.310795 0.959865 19 6 0 1.780488 -2.211609 -0.821456 20 1 0 2.570579 -2.364146 -1.562764 21 1 0 1.899821 -2.865689 0.048830 22 1 0 0.781303 -2.311803 -1.263492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064140 0.000000 3 C 1.344246 2.242314 0.000000 4 H 2.241141 2.896819 1.065561 0.000000 5 C 2.130667 3.190716 1.524043 2.333214 0.000000 6 H 2.757321 3.730393 2.212021 2.888486 1.118677 7 C 1.519015 2.342620 2.094004 3.154290 1.614650 8 H 2.242662 2.820620 2.952656 4.006891 2.319116 9 C 3.437097 4.487848 2.583583 2.989397 1.521192 10 C 2.600127 3.258938 3.068008 4.004817 2.486112 11 O 3.988898 4.961086 3.066147 3.198850 2.491179 12 O 3.727574 4.402745 4.092573 5.020658 3.160335 13 O 4.474660 5.537058 3.673799 4.077169 2.353463 14 O 2.762312 3.220897 3.171195 3.883824 3.135779 15 C 5.803629 6.864493 4.946329 5.211180 3.727843 16 H 6.060226 7.105209 5.044275 5.095925 4.081914 17 H 6.061642 7.095800 5.375085 5.759241 4.100332 18 H 6.473535 7.534931 5.623074 5.889018 4.345853 19 C 4.180277 4.644069 4.373478 4.933151 4.184799 20 H 4.573735 4.837417 4.842315 5.282830 4.952050 21 H 4.813143 5.269564 5.128496 5.805245 4.699513 22 H 4.447021 5.078548 4.302844 4.719586 4.011877 6 7 8 9 10 6 H 0.000000 7 C 2.222626 0.000000 8 H 2.441914 1.104875 0.000000 9 C 2.131930 2.826637 3.568237 0.000000 10 C 3.321676 1.500947 2.162980 2.989451 0.000000 11 O 3.265852 3.608724 4.510114 1.207765 3.437274 12 O 3.805667 2.393365 2.671461 3.326688 1.208815 13 O 2.324828 3.631673 4.045633 1.384004 3.860726 14 O 4.170505 2.386992 3.276114 3.442176 1.369829 15 C 3.777913 4.942229 5.385557 2.430628 4.872494 16 H 4.258922 5.424940 6.023779 2.649882 5.348792 17 H 4.307167 5.036465 5.465328 2.804313 4.656000 18 H 4.121794 5.574447 5.851488 3.264692 5.659460 19 C 5.234025 3.697607 4.532479 3.994477 2.393850 20 H 6.038612 4.396160 5.259764 4.852779 3.227874 21 H 5.649443 4.049908 4.682119 4.500166 2.572117 22 H 5.058378 3.961336 4.876503 3.447541 2.805279 11 12 13 14 15 11 O 0.000000 12 O 3.802864 0.000000 13 O 2.246355 3.847592 0.000000 14 O 3.449243 2.270580 4.595920 0.000000 15 C 2.682619 4.645669 1.457791 5.471286 0.000000 16 H 2.476486 5.281435 2.108437 5.708461 1.094636 17 H 2.922714 4.206592 2.079283 5.250255 1.094429 18 H 3.696731 5.366224 2.003451 6.397770 1.095119 19 C 3.653435 2.694103 5.059646 1.457875 5.582940 20 H 4.395686 3.681184 6.015944 2.009849 6.543986 21 H 4.301557 2.403716 5.356483 2.113874 5.797380 22 H 2.858846 3.025820 4.487491 2.066406 4.816730 16 17 18 19 20 16 H 0.000000 17 H 1.805497 0.000000 18 H 1.817241 1.813324 0.000000 19 C 5.731341 5.141985 6.591401 0.000000 20 H 6.586264 6.143269 7.578402 1.094097 0.000000 21 H 6.095283 5.188662 6.743674 1.095198 1.816231 22 H 4.834076 4.392358 5.874215 1.097180 1.814885 21 22 21 H 0.000000 22 H 1.811093 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2779713 0.7584965 0.6224130 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8977174165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000094 0.000102 -0.000150 Rot= 1.000000 -0.000019 0.000028 0.000022 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) = -0.194576243957 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9951 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=1.52D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.91D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=3.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.79D-05 Max=8.13D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.65D-05 Max=1.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.56D-06 Max=4.20D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.58D-07 Max=6.12D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.32D-07 Max=8.89D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.88D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=3.15D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001684682 -0.006937009 -0.003577134 2 1 0.000298035 -0.001830818 -0.000308887 3 6 -0.002120862 0.008041449 -0.001320565 4 1 -0.000286813 0.001569727 0.000320559 5 6 -0.003383029 0.005498476 -0.001575867 6 1 -0.000535658 0.000546779 -0.000405991 7 6 -0.012470027 -0.002886786 -0.003368820 8 1 -0.001210234 -0.000107169 -0.000279553 9 6 0.003065677 0.000711451 0.001971937 10 6 -0.004426138 -0.002192903 -0.000145061 11 8 0.006803042 0.000789508 0.003065634 12 8 0.004314780 -0.005294337 0.002122400 13 8 0.004903430 0.000207312 0.002898152 14 8 0.000864703 -0.000554926 0.001733793 15 6 0.002852295 0.002166546 -0.000620979 16 1 0.000388571 0.000328050 -0.000099822 17 1 0.000052202 0.000095324 -0.000109036 18 1 0.000188969 0.000215739 -0.000136712 19 6 0.001865915 -0.000312626 -0.000066519 20 1 0.000170066 0.000062621 -0.000005376 21 1 0.000179764 -0.000085282 -0.000053294 22 1 0.000169993 -0.000031128 -0.000038861 ------------------------------------------------------------------- Cartesian Forces: Max 0.012470027 RMS 0.002918108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000148 at pt 33 Maximum DWI gradient std dev = 0.002226692 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17700 NET REACTION COORDINATE UP TO THIS POINT = 3.54251 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.670004 1.923507 -0.277656 2 1 0 2.654190 2.307568 -0.404615 3 6 0 0.500550 1.978341 -0.937770 4 1 0 0.156463 2.346350 -1.876463 5 6 0 -0.315664 1.286142 0.149348 6 1 0 -0.873420 2.009745 0.795381 7 6 0 1.121036 1.030966 0.824045 8 1 0 1.233373 1.399437 1.859990 9 6 0 -1.322644 0.251387 -0.322361 10 6 0 1.374431 -0.446607 0.742276 11 8 0 -1.362825 -0.427839 -1.319888 12 8 0 0.980472 -1.243747 1.560915 13 8 0 -2.403094 0.281145 0.541359 14 8 0 1.946822 -0.812321 -0.447725 15 6 0 -3.465579 -0.692574 0.324595 16 1 0 -3.749530 -0.723290 -0.732186 17 1 0 -3.110725 -1.669897 0.666205 18 1 0 -4.271887 -0.308033 0.958072 19 6 0 1.782649 -2.211949 -0.821534 20 1 0 2.572990 -2.363177 -1.562794 21 1 0 1.902347 -2.866804 0.048122 22 1 0 0.783685 -2.312383 -1.264067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064070 0.000000 3 C 1.344016 2.242947 0.000000 4 H 2.241826 2.899393 1.065350 0.000000 5 C 2.128718 3.189078 1.525506 2.334706 0.000000 6 H 2.761856 3.738010 2.211920 2.883177 1.118952 7 C 1.520441 2.343049 2.094401 3.154897 1.607619 8 H 2.243842 2.823448 2.949512 4.002182 2.310552 9 C 3.428399 4.477706 2.585562 2.998643 1.518959 10 C 2.597126 3.246324 3.076783 4.017691 2.492068 11 O 3.976572 4.945360 3.067227 3.211563 2.488560 12 O 3.726566 4.390499 4.105557 5.038189 3.173772 13 O 4.467467 5.529682 3.674159 4.081944 2.349693 14 O 2.755051 3.199365 3.181138 3.901779 3.143069 15 C 5.794895 6.854501 4.945456 5.215257 3.723976 16 H 6.048428 7.092322 5.040263 5.097925 4.075090 17 H 6.054651 7.085276 5.378074 5.768008 4.100936 18 H 6.466287 7.527870 5.621199 5.889874 4.341328 19 C 4.172587 4.621627 4.383585 4.953326 4.193109 20 H 4.565372 4.812882 4.851231 5.302607 4.959162 21 H 4.806994 5.248272 5.139304 5.824870 4.709222 22 H 4.438617 5.057805 4.312418 4.740487 4.019414 6 7 8 9 10 6 H 0.000000 7 C 2.221865 0.000000 8 H 2.438123 1.105248 0.000000 9 C 2.131426 2.809548 3.551605 0.000000 10 C 3.330063 1.501371 2.162652 2.982425 0.000000 11 O 3.264307 3.590839 4.493419 1.207486 3.427162 12 O 3.822063 2.395214 2.672046 3.329638 1.208638 13 O 2.322173 3.614088 4.026569 1.383572 3.852232 14 O 4.178892 2.386845 3.275124 3.440435 1.370212 15 C 3.774051 4.925148 5.367878 2.429360 4.864222 16 H 4.251465 5.405708 6.004555 2.647212 5.339061 17 H 4.308363 5.022686 5.451342 2.804609 4.649608 18 H 4.116812 5.558282 5.834107 3.263510 5.652139 19 C 5.243264 3.696235 4.531488 3.995001 2.393444 20 H 6.046585 4.396064 5.259971 4.852894 3.228488 21 H 5.660743 4.050322 4.683076 4.501215 2.572527 22 H 5.066371 3.956260 4.872326 3.449108 2.802769 11 12 13 14 15 11 O 0.000000 12 O 3.802074 0.000000 13 O 2.247012 3.848806 0.000000 14 O 3.444163 2.270373 4.593009 0.000000 15 C 2.682534 4.647542 1.457392 5.468538 0.000000 16 H 2.475691 5.282244 2.108008 5.704145 1.094695 17 H 2.922743 4.209513 2.079157 5.249292 1.094431 18 H 3.696769 5.369008 2.003289 6.395539 1.095124 19 C 3.650398 2.693875 5.058996 1.457958 5.582653 20 H 4.392628 3.680597 6.015091 2.010130 6.543506 21 H 4.298993 2.402646 5.356276 2.113940 5.798133 22 H 2.856943 3.026752 4.487930 2.066274 4.817040 16 17 18 19 20 16 H 0.000000 17 H 1.805445 0.000000 18 H 1.817214 1.813328 0.000000 19 C 5.729668 5.143180 6.591608 0.000000 20 H 6.584330 6.144404 7.578307 1.094064 0.000000 21 H 6.094854 5.190906 6.745108 1.095201 1.816165 22 H 4.833027 4.393765 5.874873 1.097202 1.814781 21 22 21 H 0.000000 22 H 1.811251 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2773478 0.7600255 0.6230567 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0019743442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000052 0.000108 -0.000152 Rot= 1.000000 -0.000021 0.000026 0.000023 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) = -0.195792041807 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9951 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=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.89D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=3.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.80D-05 Max=8.10D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.64D-05 Max=1.71D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.54D-06 Max=4.14D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.55D-07 Max=5.96D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.31D-07 Max=8.62D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.88D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=3.09D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001782750 -0.006566407 -0.003259573 2 1 0.000209121 -0.001645510 -0.000328435 3 6 -0.002133757 0.007405911 -0.000960110 4 1 -0.000206247 0.001433392 0.000296317 5 6 -0.003686976 0.005732633 -0.001779282 6 1 -0.000470141 0.000519495 -0.000319999 7 6 -0.010170894 -0.002671623 -0.002887357 8 1 -0.000932139 -0.000110619 -0.000249329 9 6 0.002178625 0.001255770 0.001177223 10 6 -0.004335122 -0.002164785 -0.000078366 11 8 0.006557820 0.000239899 0.002766493 12 8 0.004027357 -0.005102176 0.002085419 13 8 0.004532654 0.000021305 0.002843976 14 8 0.000513809 -0.000562820 0.001698656 15 6 0.002632756 0.001978412 -0.000520484 16 1 0.000366477 0.000304287 -0.000089548 17 1 0.000045348 0.000083448 -0.000101877 18 1 0.000167777 0.000192087 -0.000127963 19 6 0.001927995 -0.000289430 -0.000069650 20 1 0.000184949 0.000079865 0.000001118 21 1 0.000192316 -0.000079226 -0.000051414 22 1 0.000181024 -0.000053910 -0.000045814 ------------------------------------------------------------------- Cartesian Forces: Max 0.010170894 RMS 0.002663905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000063 at pt 27 Maximum DWI gradient std dev = 0.002256620 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17706 NET REACTION COORDINATE UP TO THIS POINT = 3.71956 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.667798 1.915551 -0.281549 2 1 0 2.657529 2.284590 -0.409714 3 6 0 0.497849 1.987231 -0.938795 4 1 0 0.153645 2.366900 -1.872595 5 6 0 -0.320290 1.293324 0.147138 6 1 0 -0.880000 2.017306 0.791212 7 6 0 1.109431 1.027757 0.820663 8 1 0 1.221131 1.397837 1.856439 9 6 0 -1.320353 0.253244 -0.321292 10 6 0 1.369122 -0.449266 0.742204 11 8 0 -1.356814 -0.427820 -1.317414 12 8 0 0.984092 -1.248441 1.562863 13 8 0 -2.399019 0.281097 0.543964 14 8 0 1.947137 -0.812855 -0.446163 15 6 0 -3.462435 -0.690229 0.324004 16 1 0 -3.744290 -0.718969 -0.733459 17 1 0 -3.110087 -1.668764 0.664765 18 1 0 -4.269540 -0.305342 0.956257 19 6 0 1.785099 -2.212307 -0.821626 20 1 0 2.575856 -2.361877 -1.562739 21 1 0 1.905302 -2.867952 0.047370 22 1 0 0.786459 -2.313360 -1.264804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064042 0.000000 3 C 1.343834 2.243338 0.000000 4 H 2.242277 2.901075 1.065180 0.000000 5 C 2.126836 3.187491 1.526470 2.335916 0.000000 6 H 2.766305 3.745367 2.211854 2.878629 1.119042 7 C 1.521454 2.343089 2.095308 3.156022 1.602581 8 H 2.244667 2.825777 2.946838 3.998038 2.304043 9 C 3.419633 4.467408 2.587254 3.007782 1.517010 10 C 2.594154 3.234327 3.085675 4.030552 2.498968 11 O 3.963922 4.929101 3.068485 3.224929 2.486289 12 O 3.725607 4.378785 4.118773 5.055957 3.188457 13 O 4.460035 5.521972 3.674414 4.087349 2.345888 14 O 2.747604 3.178073 3.191175 3.919460 3.151067 15 C 5.785851 6.844111 4.944422 5.219877 3.720059 16 H 6.036192 7.078805 5.036014 5.100403 4.067991 17 H 6.047397 7.074526 5.380977 5.777259 4.101813 18 H 6.458832 7.520500 5.619174 5.891337 4.336702 19 C 4.164692 4.599227 4.393957 4.973461 4.202454 20 H 4.556579 4.788089 4.860263 5.322072 4.967076 21 H 4.800676 5.227184 5.150363 5.844505 4.720109 22 H 4.430264 5.037184 4.322576 4.761796 4.028232 6 7 8 9 10 6 H 0.000000 7 C 2.222141 0.000000 8 H 2.435817 1.105562 0.000000 9 C 2.131546 2.794241 3.537195 0.000000 10 C 3.338403 1.501730 2.162223 2.976210 0.000000 11 O 3.263786 3.573856 4.477965 1.207244 3.416609 12 O 3.838670 2.397425 2.673043 3.334001 1.208474 13 O 2.320124 3.597678 4.009388 1.383099 3.843387 14 O 4.187316 2.386305 3.273564 3.439281 1.370589 15 C 3.770677 4.909186 5.352026 2.427975 4.855606 16 H 4.244524 5.387482 5.986974 2.643965 5.328913 17 H 4.310034 5.009977 5.439080 2.805276 4.642897 18 H 4.112289 5.543363 5.818817 3.262186 5.644560 19 C 5.252964 3.694816 4.530258 3.996638 2.393098 20 H 6.054855 4.395524 5.259421 4.853916 3.229094 21 H 5.672473 4.050672 4.683778 4.503624 2.572999 22 H 5.075329 3.951778 4.868684 3.452004 2.800433 11 12 13 14 15 11 O 0.000000 12 O 3.801218 0.000000 13 O 2.247995 3.850075 0.000000 14 O 3.438521 2.270104 4.589788 0.000000 15 C 2.682676 4.649513 1.456953 5.465498 0.000000 16 H 2.475038 5.283089 2.107533 5.699447 1.094759 17 H 2.922832 4.212547 2.078983 5.248072 1.094439 18 H 3.697101 5.371969 2.003184 6.393077 1.095126 19 C 3.647166 2.693778 5.058532 1.457977 5.582634 20 H 4.389381 3.680060 6.014391 2.010348 6.543330 21 H 4.296310 2.401700 5.356332 2.113941 5.799276 22 H 2.855110 3.028004 4.488889 2.066122 4.817880 16 17 18 19 20 16 H 0.000000 17 H 1.805368 0.000000 18 H 1.817173 1.813344 0.000000 19 C 5.728174 5.144672 6.592120 0.000000 20 H 6.582636 6.145904 7.578531 1.094037 0.000000 21 H 6.094728 5.193588 6.746978 1.095205 1.816096 22 H 4.832401 4.395659 5.876086 1.097223 1.814679 21 22 21 H 0.000000 22 H 1.811403 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2765545 0.7615017 0.6236378 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0908515433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000014 0.000111 -0.000153 Rot= 1.000000 -0.000021 0.000023 0.000022 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) = -0.196897496848 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9950 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=1.52D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=2.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.81D-05 Max=8.10D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.64D-05 Max=1.70D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.53D-06 Max=4.10D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.55D-07 Max=5.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.31D-07 Max=8.38D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.87D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=3.03D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001776052 -0.006103577 -0.003040529 2 1 0.000144561 -0.001477994 -0.000343704 3 6 -0.002063566 0.006812895 -0.000661122 4 1 -0.000152358 0.001303258 0.000279049 5 6 -0.003670565 0.005717753 -0.001737956 6 1 -0.000408722 0.000486067 -0.000245476 7 6 -0.008441316 -0.002444599 -0.002546558 8 1 -0.000722821 -0.000105266 -0.000228509 9 6 0.001521836 0.001670884 0.000561263 10 6 -0.004154174 -0.002114346 -0.000003032 11 8 0.006230694 -0.000155667 0.002523584 12 8 0.003696311 -0.004843095 0.002019293 13 8 0.004143396 -0.000113676 0.002685602 14 8 0.000163069 -0.000570058 0.001625780 15 6 0.002390367 0.001765134 -0.000427560 16 1 0.000336899 0.000275011 -0.000077983 17 1 0.000039676 0.000071799 -0.000092383 18 1 0.000149007 0.000169313 -0.000115911 19 6 0.001981211 -0.000287055 -0.000078354 20 1 0.000198251 0.000094195 0.000006819 21 1 0.000203362 -0.000074384 -0.000049732 22 1 0.000190935 -0.000076592 -0.000052582 ------------------------------------------------------------------- Cartesian Forces: Max 0.008441316 RMS 0.002440911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 26 Maximum DWI gradient std dev = 0.002360399 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 3.89667 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.665447 1.907495 -0.285558 2 1 0 2.660264 2.261952 -0.415499 3 6 0 0.495016 1.996197 -0.939552 4 1 0 0.151257 2.387385 -1.868590 5 6 0 -0.325212 1.301047 0.144869 6 1 0 -0.886245 2.024988 0.787758 7 6 0 1.098786 1.024546 0.817355 8 1 0 1.210670 1.396211 1.852835 9 6 0 -1.318601 0.255756 -0.320835 10 6 0 1.363590 -0.452092 0.742225 11 8 0 -1.350589 -0.428127 -1.314929 12 8 0 0.987706 -1.253293 1.564922 13 8 0 -2.394957 0.280934 0.546613 14 8 0 1.947128 -0.813446 -0.444541 15 6 0 -3.459322 -0.687958 0.323476 16 1 0 -3.739066 -0.714738 -0.734663 17 1 0 -3.109463 -1.667706 0.663355 18 1 0 -4.267249 -0.302753 0.954484 19 6 0 1.787852 -2.212709 -0.821741 20 1 0 2.579206 -2.360243 -1.562593 21 1 0 1.908710 -2.869139 0.046575 22 1 0 0.789652 -2.314799 -1.265719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064043 0.000000 3 C 1.343683 2.243559 0.000000 4 H 2.242556 2.902124 1.065041 0.000000 5 C 2.125034 3.185972 1.527081 2.336915 0.000000 6 H 2.770730 3.752561 2.211857 2.874705 1.118998 7 C 1.522209 2.342930 2.096512 3.157443 1.598894 8 H 2.245208 2.827751 2.944413 3.994219 2.298942 9 C 3.410869 4.457034 2.588659 3.016600 1.515366 10 C 2.591352 3.222999 3.094658 4.043357 2.506468 11 O 3.951102 4.912479 3.069937 3.238702 2.484442 12 O 3.724807 4.367662 4.132108 5.073775 3.203897 13 O 4.452537 5.514105 3.674610 4.093110 2.342194 14 O 2.740098 3.157132 3.201212 3.936799 3.159433 15 C 5.776725 6.833549 4.943351 5.224861 3.716273 16 H 6.023833 7.064983 5.031760 5.103291 4.060957 17 H 6.040054 7.063703 5.383843 5.786779 4.102972 18 H 6.451339 7.512989 5.617091 5.893198 4.332125 19 C 4.156748 4.576978 4.404565 4.993516 4.212583 20 H 4.547456 4.763096 4.869352 5.341212 4.975552 21 H 4.794343 5.206385 5.161635 5.864090 4.731863 22 H 4.422160 5.016843 4.333345 4.783465 4.038195 6 7 8 9 10 6 H 0.000000 7 C 2.223086 0.000000 8 H 2.434503 1.105835 0.000000 9 C 2.132157 2.780337 3.524583 0.000000 10 C 3.346604 1.502074 2.161726 2.970739 0.000000 11 O 3.264151 3.557574 4.463517 1.207039 3.405764 12 O 3.855231 2.399947 2.674411 3.339514 1.208322 13 O 2.318639 3.582248 3.993820 1.382622 3.834354 14 O 4.195626 2.385431 3.271527 3.438528 1.370951 15 C 3.767805 4.894173 5.337745 2.426607 4.846800 16 H 4.238214 5.370166 5.970857 2.640411 5.318579 17 H 4.312095 4.998129 5.428259 2.806336 4.635962 18 H 4.108206 5.529453 5.805265 3.260812 5.636817 19 C 5.263019 3.693409 4.528885 3.999284 2.392856 20 H 6.063312 4.394609 5.258230 4.855750 3.229698 21 H 5.684506 4.051032 4.684340 4.507271 2.573558 22 H 5.085189 3.947909 4.865617 3.456195 2.798378 11 12 13 14 15 11 O 0.000000 12 O 3.800271 0.000000 13 O 2.249180 3.851391 0.000000 14 O 3.432344 2.269779 4.586257 0.000000 15 C 2.683028 4.651543 1.456507 5.462170 0.000000 16 H 2.474607 5.283986 2.107051 5.694446 1.094821 17 H 2.922978 4.215609 2.078784 5.246552 1.094452 18 H 3.697683 5.375008 2.003129 6.390349 1.095125 19 C 3.643869 2.693858 5.058314 1.457939 5.582941 20 H 4.386080 3.679613 6.013889 2.010508 6.543517 21 H 4.293631 2.400954 5.356729 2.113894 5.800862 22 H 2.853521 3.029611 4.490446 2.065949 4.819329 16 17 18 19 20 16 H 0.000000 17 H 1.805271 0.000000 18 H 1.817121 1.813373 0.000000 19 C 5.726983 5.146478 6.592963 0.000000 20 H 6.581316 6.147797 7.579108 1.094015 0.000000 21 H 6.095011 5.196722 6.749304 1.095208 1.816029 22 H 4.832339 4.398085 5.877914 1.097243 1.814581 21 22 21 H 0.000000 22 H 1.811546 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2756113 0.7629264 0.6241565 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1661273882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000019 0.000110 -0.000151 Rot= 1.000000 -0.000022 0.000020 0.000021 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) = -0.197905653520 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9950 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=1.52D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.75D-04 Max=2.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.83D-05 Max=8.11D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.64D-05 Max=1.70D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.52D-06 Max=4.06D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.55D-07 Max=5.69D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.31D-07 Max=8.17D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.87D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=2.97D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001704228 -0.005599670 -0.002879288 2 1 0.000097488 -0.001328363 -0.000352719 3 6 -0.001942200 0.006259983 -0.000415386 4 1 -0.000118078 0.001181795 0.000266955 5 6 -0.003477660 0.005519573 -0.001571853 6 1 -0.000352890 0.000446911 -0.000181491 7 6 -0.007111051 -0.002222508 -0.002297996 8 1 -0.000566239 -0.000095357 -0.000213372 9 6 0.001061210 0.001943283 0.000122913 10 6 -0.003917885 -0.002040266 0.000067766 11 8 0.005851505 -0.000399573 0.002328280 12 8 0.003340300 -0.004529026 0.001932765 13 8 0.003744896 -0.000193939 0.002447913 14 8 -0.000172799 -0.000574376 0.001521091 15 6 0.002147899 0.001543062 -0.000344364 16 1 0.000303155 0.000242605 -0.000065992 17 1 0.000036183 0.000061033 -0.000081403 18 1 0.000133270 0.000147848 -0.000101700 19 6 0.002024859 -0.000299912 -0.000087885 20 1 0.000209726 0.000105561 0.000012084 21 1 0.000212846 -0.000070122 -0.000047657 22 1 0.000199691 -0.000098543 -0.000058663 ------------------------------------------------------------------- Cartesian Forces: Max 0.007111051 RMS 0.002235019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 24 Maximum DWI gradient std dev = 0.002515962 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17714 NET REACTION COORDINATE UP TO THIS POINT = 4.07381 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.663013 1.899421 -0.289734 2 1 0 2.662516 2.239631 -0.421948 3 6 0 0.492106 2.005230 -0.940050 4 1 0 0.149124 2.407777 -1.864377 5 6 0 -0.330251 1.309124 0.142674 6 1 0 -0.892143 2.032667 0.785016 7 6 0 1.088895 1.021347 0.814055 8 1 0 1.201640 1.394621 1.849126 9 6 0 -1.317250 0.258821 -0.320866 10 6 0 1.357901 -0.455062 0.742343 11 8 0 -1.344205 -0.428667 -1.312408 12 8 0 0.991262 -1.258239 1.567076 13 8 0 -2.390953 0.280694 0.549220 14 8 0 1.946752 -0.814097 -0.442896 15 6 0 -3.456262 -0.685799 0.323015 16 1 0 -3.733955 -0.710690 -0.735770 17 1 0 -3.108816 -1.666727 0.662012 18 1 0 -4.264990 -0.300286 0.952803 19 6 0 1.790932 -2.213177 -0.821879 20 1 0 2.583076 -2.358275 -1.562344 21 1 0 1.912607 -2.870368 0.045749 22 1 0 0.793296 -2.316764 -1.266824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064062 0.000000 3 C 1.343551 2.243670 0.000000 4 H 2.242719 2.902760 1.064923 0.000000 5 C 2.123330 3.184540 1.527457 2.337754 0.000000 6 H 2.775188 3.759681 2.211957 2.871277 1.118857 7 C 1.522819 2.342691 2.097872 3.159012 1.596103 8 H 2.245532 2.829483 2.942071 3.990536 2.294772 9 C 3.402133 4.446613 2.589807 3.025011 1.513993 10 C 2.588797 3.212314 3.103721 4.056104 2.514321 11 O 3.938174 4.895563 3.071570 3.252709 2.482999 12 O 3.724220 4.357109 4.145488 5.091536 3.219731 13 O 4.445084 5.506192 3.674776 4.099016 2.338684 14 O 2.732608 3.136560 3.211193 3.953802 3.167917 15 C 5.767652 6.822943 4.942325 5.230077 3.712706 16 H 6.011564 7.051079 5.027678 5.106554 4.054197 17 H 6.032710 7.052863 5.386697 5.796412 4.104367 18 H 6.443899 7.505429 5.615003 5.895296 4.327665 19 C 4.148857 4.554899 4.415414 5.013537 4.223315 20 H 4.538064 4.737884 4.878481 5.360093 4.984413 21 H 4.788083 5.185865 5.173112 5.883645 4.744256 22 H 4.414446 4.996852 4.344782 4.805550 4.049210 6 7 8 9 10 6 H 0.000000 7 C 2.224438 0.000000 8 H 2.433795 1.106082 0.000000 9 C 2.133125 2.767495 3.513362 0.000000 10 C 3.354596 1.502428 2.161183 2.965886 0.000000 11 O 3.265228 3.541801 4.449831 1.206864 3.394713 12 O 3.871549 2.402724 2.676094 3.345897 1.208181 13 O 2.317637 3.567639 3.979612 1.382161 3.825251 14 O 4.203708 2.384260 3.269097 3.437987 1.371293 15 C 3.765396 4.879951 5.324773 2.425337 4.837896 16 H 4.232575 5.353671 5.956015 2.636771 5.308217 17 H 4.314427 4.986947 5.418590 2.807756 4.628839 18 H 4.104500 5.516345 5.793112 3.259449 5.628957 19 C 5.273348 3.692057 4.527443 4.002822 2.392755 20 H 6.071871 4.393369 5.256493 4.858292 3.230303 21 H 5.696744 4.051449 4.684846 4.512007 2.574228 22 H 5.095911 3.944670 4.863154 3.461629 2.796689 11 12 13 14 15 11 O 0.000000 12 O 3.799213 0.000000 13 O 2.250452 3.852755 0.000000 14 O 3.425639 2.269408 4.582417 0.000000 15 C 2.683563 4.653584 1.456077 5.458538 0.000000 16 H 2.474461 5.284940 2.106584 5.689191 1.094879 17 H 2.923180 4.218607 2.078581 5.244670 1.094466 18 H 3.698466 5.378029 2.003106 6.387309 1.095123 19 C 3.640629 2.694158 5.058406 1.457853 5.583611 20 H 4.382851 3.679297 6.013637 2.010611 6.544108 21 H 4.291074 2.400474 5.357547 2.113810 5.802928 22 H 2.852349 3.031610 4.492689 2.065750 4.821450 16 17 18 19 20 16 H 0.000000 17 H 1.805159 0.000000 18 H 1.817061 1.813411 0.000000 19 C 5.726191 5.148599 6.594152 0.000000 20 H 6.580474 6.150092 7.580059 1.093999 0.000000 21 H 6.095789 5.200310 6.752094 1.095209 1.815966 22 H 4.832959 4.401072 5.880407 1.097262 1.814488 21 22 21 H 0.000000 22 H 1.811679 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2745446 0.7643059 0.6246169 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2301555413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000049 0.000107 -0.000149 Rot= 1.000000 -0.000022 0.000017 0.000019 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) = -0.198824522340 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9950 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=1.52D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.75D-04 Max=2.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.85D-05 Max=8.13D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.65D-05 Max=1.70D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.52D-06 Max=4.03D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.56D-07 Max=5.58D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.32D-07 Max=7.98D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.87D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.99D-09 Max=2.92D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001598904 -0.005089868 -0.002744799 2 1 0.000062003 -0.001194113 -0.000355510 3 6 -0.001795196 0.005739658 -0.000212695 4 1 -0.000096593 0.001069710 0.000258318 5 6 -0.003197425 0.005198884 -0.001355410 6 1 -0.000303101 0.000403955 -0.000127496 7 6 -0.006046356 -0.002011822 -0.002103717 8 1 -0.000447016 -0.000083825 -0.000201104 9 6 0.000750199 0.002081090 -0.000160976 10 6 -0.003650492 -0.001945808 0.000125101 11 8 0.005444048 -0.000515037 0.002163099 12 8 0.002972527 -0.004172541 0.001832352 13 8 0.003341704 -0.000222135 0.002159987 14 8 -0.000483577 -0.000575355 0.001389754 15 6 0.001918988 0.001323218 -0.000271027 16 1 0.000268069 0.000209010 -0.000054267 17 1 0.000035364 0.000051442 -0.000069723 18 1 0.000120212 0.000127381 -0.000086501 19 6 0.002058316 -0.000322609 -0.000094308 20 1 0.000219212 0.000113961 0.000017255 21 1 0.000220734 -0.000065844 -0.000044680 22 1 0.000207285 -0.000119351 -0.000063654 ------------------------------------------------------------------- Cartesian Forces: Max 0.006046356 RMS 0.002039144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 22 Maximum DWI gradient std dev = 0.002719361 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17715 NET REACTION COORDINATE UP TO THIS POINT = 4.25096 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660531 1.891371 -0.294113 2 1 0 2.664366 2.217568 -0.429042 3 6 0 0.489148 2.014333 -0.940296 4 1 0 0.147111 2.428104 -1.859889 5 6 0 -0.335298 1.317413 0.140631 6 1 0 -0.897704 2.040242 0.782968 7 6 0 1.079620 1.018163 0.810718 8 1 0 1.193786 1.393102 1.845278 9 6 0 -1.316184 0.262330 -0.321259 10 6 0 1.352098 -0.458158 0.742553 11 8 0 -1.337693 -0.429343 -1.309833 12 8 0 0.994715 -1.263219 1.569317 13 8 0 -2.387050 0.280425 0.551715 14 8 0 1.945970 -0.814812 -0.441263 15 6 0 -3.453257 -0.683781 0.322622 16 1 0 -3.729018 -0.706897 -0.736761 17 1 0 -3.108094 -1.665824 0.660765 18 1 0 -4.262741 -0.297970 0.951255 19 6 0 1.794368 -2.213737 -0.822037 20 1 0 2.587510 -2.355975 -1.561975 21 1 0 1.917035 -2.871636 0.044910 22 1 0 0.797437 -2.319326 -1.268130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064093 0.000000 3 C 1.343433 2.243716 0.000000 4 H 2.242806 2.903140 1.064823 0.000000 5 C 2.121736 3.183204 1.527681 2.338468 0.000000 6 H 2.779718 3.766796 2.212163 2.868234 1.118650 7 C 1.523352 2.342434 2.099301 3.160641 1.593914 8 H 2.245689 2.831057 2.939705 3.986857 2.291212 9 C 3.393427 4.436142 2.590742 3.033018 1.512839 10 C 2.586521 3.202216 3.112856 4.068809 2.522354 11 O 3.925143 4.878361 3.073346 3.266835 2.481894 12 O 3.723858 4.347074 4.158859 5.109184 3.235699 13 O 4.437734 5.498291 3.674921 4.104915 2.335384 14 O 2.725170 3.116339 3.221091 3.970504 3.176346 15 C 5.758698 6.812352 4.941390 5.235441 3.709389 16 H 5.999514 7.037225 5.023887 5.110188 4.047837 17 H 6.025381 7.041996 5.389536 5.806058 4.105928 18 H 6.436560 7.497863 5.612945 5.897525 4.323353 19 C 4.141077 4.532968 4.426529 5.033615 4.234528 20 H 4.528433 4.712402 4.887658 5.378821 4.993541 21 H 4.781941 5.165571 5.184804 5.903231 4.757132 22 H 4.407222 4.977238 4.356962 4.828167 4.061228 6 7 8 9 10 6 H 0.000000 7 C 2.226034 0.000000 8 H 2.433439 1.106313 0.000000 9 C 2.134342 2.755455 3.503210 0.000000 10 C 3.362327 1.502802 2.160609 2.961507 0.000000 11 O 3.266842 3.526388 4.436713 1.206711 3.383503 12 O 3.887474 2.405698 2.678026 3.352885 1.208050 13 O 2.317021 3.553750 3.966578 1.381725 3.816169 14 O 4.211479 2.382817 3.266334 3.437483 1.371607 15 C 3.763386 4.866398 5.312903 2.424209 4.828942 16 H 4.227610 5.337932 5.942299 2.633212 5.297921 17 H 4.316907 4.976265 5.409831 2.809464 4.621521 18 H 4.101101 5.503887 5.782100 3.258132 5.620999 19 C 5.283902 3.690789 4.525986 4.007146 2.392822 20 H 6.080477 4.391834 5.254276 4.861453 3.230913 21 H 5.709118 4.051945 4.685339 4.517690 2.575021 22 H 5.107479 3.942089 4.861330 3.468271 2.795432 11 12 13 14 15 11 O 0.000000 12 O 3.798024 0.000000 13 O 2.251728 3.854178 0.000000 14 O 3.418398 2.269006 4.578277 0.000000 15 C 2.684262 4.655584 1.455670 5.454572 0.000000 16 H 2.474648 5.285938 2.106146 5.683701 1.094929 17 H 2.923433 4.221445 2.078384 5.242352 1.094480 18 H 3.699416 5.380943 2.003095 6.383911 1.095122 19 C 3.637556 2.694717 5.058882 1.457725 5.584674 20 H 4.379807 3.679144 6.013696 2.010659 6.545136 21 H 4.288750 2.400311 5.358870 2.113700 5.805504 22 H 2.851764 3.034038 4.495720 2.065526 4.824303 16 17 18 19 20 16 H 0.000000 17 H 1.805039 0.000000 18 H 1.816997 1.813455 0.000000 19 C 5.725873 5.151023 6.595702 0.000000 20 H 6.580194 6.152787 7.581401 1.093990 0.000000 21 H 6.097132 5.204342 6.755357 1.095206 1.815909 22 H 4.834364 4.404642 5.883617 1.097278 1.814400 21 22 21 H 0.000000 22 H 1.811800 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2733808 0.7656471 0.6250244 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2852300413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000077 0.000100 -0.000144 Rot= 1.000000 -0.000022 0.000014 0.000016 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) = -0.199659446816 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9950 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=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.76D-04 Max=3.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.88D-05 Max=8.15D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.65D-05 Max=1.71D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.51D-06 Max=3.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.57D-07 Max=5.47D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.32D-07 Max=7.82D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.88D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.99D-09 Max=2.86D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001480626 -0.004593435 -0.002617943 2 1 0.000033980 -0.001072091 -0.000352896 3 6 -0.001639540 0.005243588 -0.000044356 4 1 -0.000082896 0.000966267 0.000251733 5 6 -0.002879562 0.004802357 -0.001126700 6 1 -0.000259010 0.000359271 -0.000082608 7 6 -0.005157350 -0.001813759 -0.001937996 8 1 -0.000353206 -0.000072391 -0.000189900 9 6 0.000545678 0.002106161 -0.000322498 10 6 -0.003367278 -0.001835532 0.000164327 11 8 0.005024993 -0.000532397 0.002011659 12 8 0.002602001 -0.003786001 0.001721957 13 8 0.002937420 -0.000204693 0.001848061 14 8 -0.000762525 -0.000573571 0.001236429 15 6 0.001709646 0.001111814 -0.000206867 16 1 0.000233681 0.000175599 -0.000043286 17 1 0.000037261 0.000043058 -0.000057977 18 1 0.000109070 0.000107371 -0.000071313 19 6 0.002081006 -0.000351137 -0.000094746 20 1 0.000226578 0.000119382 0.000022592 21 1 0.000226968 -0.000061136 -0.000040437 22 1 0.000213711 -0.000138723 -0.000067233 ------------------------------------------------------------------- Cartesian Forces: Max 0.005243588 RMS 0.001850362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 73 Maximum DWI gradient std dev = 0.002976910 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 4.42812 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.658016 1.883357 -0.298718 2 1 0 2.665860 2.195710 -0.436778 3 6 0 0.486153 2.023509 -0.940290 4 1 0 0.145121 2.448416 -1.855063 5 6 0 -0.340286 1.325809 0.138788 6 1 0 -0.902942 2.047635 0.781591 7 6 0 1.070877 1.014992 0.807319 8 1 0 1.186949 1.391664 1.841274 9 6 0 -1.315308 0.266176 -0.321895 10 6 0 1.346206 -0.461366 0.742837 11 8 0 -1.331071 -0.430066 -1.307196 12 8 0 0.998026 -1.268181 1.571639 13 8 0 -2.383289 0.280178 0.554039 14 8 0 1.944747 -0.815598 -0.439681 15 6 0 -3.450299 -0.681927 0.322297 16 1 0 -3.724287 -0.703423 -0.737624 17 1 0 -3.107227 -1.664993 0.659638 18 1 0 -4.260480 -0.295845 0.949866 19 6 0 1.798199 -2.214411 -0.822204 20 1 0 2.592563 -2.353351 -1.561457 21 1 0 1.922049 -2.872932 0.044094 22 1 0 0.802131 -2.322569 -1.269639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064131 0.000000 3 C 1.343324 2.243725 0.000000 4 H 2.242845 2.903364 1.064734 0.000000 5 C 2.120255 3.181968 1.527808 2.339083 0.000000 6 H 2.784342 3.773950 2.212474 2.865485 1.118396 7 C 1.523846 2.342187 2.100748 3.162279 1.592144 8 H 2.245714 2.832523 2.937251 3.983094 2.288065 9 C 3.384740 4.425607 2.591504 3.040663 1.511860 10 C 2.584529 3.192653 3.122053 4.081486 2.530440 11 O 3.911981 4.860842 3.075216 3.281000 2.481053 12 O 3.723710 4.337505 4.172173 5.126678 3.251604 13 O 4.430522 5.490436 3.675040 4.110704 2.332304 14 O 2.717802 3.096447 3.230888 3.986947 3.184592 15 C 5.749889 6.801794 4.940564 5.240897 3.706328 16 H 5.987759 7.023493 5.020462 5.114204 4.041948 17 H 6.018037 7.031051 5.392327 5.815636 4.107571 18 H 6.429345 7.490315 5.610938 5.899824 4.319205 19 C 4.133449 4.511159 4.437947 5.053853 4.246150 20 H 4.518582 4.686601 4.896908 5.397513 5.002865 21 H 4.775932 5.145447 5.196724 5.922923 4.770384 22 H 4.400573 4.958023 4.369978 4.851462 4.074242 6 7 8 9 10 6 H 0.000000 7 C 2.227774 0.000000 8 H 2.433284 1.106534 0.000000 9 C 2.135725 2.744036 3.493897 0.000000 10 C 3.369757 1.503196 2.160012 2.957470 0.000000 11 O 3.268842 3.511228 4.424024 1.206573 3.372154 12 O 3.902883 2.408812 2.680144 3.360244 1.207929 13 O 2.316702 3.540532 3.954614 1.381319 3.807186 14 O 4.218880 2.381117 3.263284 3.436869 1.371889 15 C 3.761714 4.853434 5.301994 2.423236 4.819955 16 H 4.223306 5.322913 5.929615 2.629854 5.287746 17 H 4.319415 4.965952 5.401792 2.811369 4.613968 18 H 4.097960 5.491993 5.772069 3.256883 5.612948 19 C 5.294654 3.689633 4.524547 4.012175 2.393077 20 H 6.089097 4.390030 5.251616 4.865171 3.231529 21 H 5.721579 4.052526 4.685831 4.524205 2.575944 22 H 5.119913 3.940215 4.860185 3.476114 2.794665 11 12 13 14 15 11 O 0.000000 12 O 3.796685 0.000000 13 O 2.252955 3.855674 0.000000 14 O 3.410601 2.268594 4.573850 0.000000 15 C 2.685109 4.657483 1.455288 5.450230 0.000000 16 H 2.475201 5.286954 2.105739 5.677966 1.094971 17 H 2.923732 4.224015 2.078203 5.239505 1.094493 18 H 3.700511 5.383673 2.003080 6.380112 1.095124 19 C 3.634754 2.695572 5.059829 1.457559 5.586155 20 H 4.377050 3.679188 6.014142 2.010654 6.546630 21 H 4.286767 2.400508 5.360792 2.113570 5.808617 22 H 2.851934 3.036934 4.499666 2.065276 4.827953 16 17 18 19 20 16 H 0.000000 17 H 1.804915 0.000000 18 H 1.816932 1.813503 0.000000 19 C 5.726089 5.153728 6.597630 0.000000 20 H 6.580544 6.155867 7.583157 1.093989 0.000000 21 H 6.099096 5.208803 6.759103 1.095198 1.815859 22 H 4.836645 4.408808 5.887601 1.097291 1.814318 21 22 21 H 0.000000 22 H 1.811908 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2721435 0.7669564 0.6253842 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.3332999763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000106 0.000091 -0.000138 Rot= 1.000000 -0.000021 0.000011 0.000012 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) = -0.200414509090 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9950 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=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.76D-04 Max=3.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.91D-05 Max=8.18D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.65D-05 Max=1.71D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.51D-06 Max=3.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.59D-07 Max=5.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.32D-07 Max=7.67D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.88D-08 Max=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=2.81D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001360714 -0.004118361 -0.002488732 2 1 0.000010881 -0.000959494 -0.000345819 3 6 -0.001485310 0.004764660 0.000096196 4 1 -0.000073865 0.000869918 0.000246083 5 6 -0.002550708 0.004363042 -0.000901881 6 1 -0.000219888 0.000314507 -0.000045534 7 6 -0.004388411 -0.001627434 -0.001785200 8 1 -0.000276610 -0.000061921 -0.000178757 9 6 0.000413287 0.002045855 -0.000393945 10 6 -0.003077347 -0.001713611 0.000184088 11 8 0.004604896 -0.000480828 0.001862938 12 8 0.002235189 -0.003381266 0.001603266 13 8 0.002536245 -0.000150079 0.001532419 14 8 -0.001005245 -0.000570011 0.001065724 15 6 0.001521176 0.000911895 -0.000151166 16 1 0.000201285 0.000143267 -0.000033347 17 1 0.000041592 0.000035774 -0.000046623 18 1 0.000099089 0.000087413 -0.000056891 19 6 0.002092333 -0.000382946 -0.000087211 20 1 0.000231707 0.000121826 0.000028269 21 1 0.000231454 -0.000055791 -0.000034724 22 1 0.000218963 -0.000156416 -0.000069152 ------------------------------------------------------------------- Cartesian Forces: Max 0.004764660 RMS 0.001667984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 73 Maximum DWI gradient std dev = 0.003298477 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 4.60529 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.655469 1.875387 -0.303565 2 1 0 2.667019 2.174022 -0.445164 3 6 0 0.483121 2.032754 -0.940025 4 1 0 0.143078 2.468754 -1.849842 5 6 0 -0.345167 1.334229 0.137188 6 1 0 -0.907870 2.054780 0.780879 7 6 0 1.062629 1.011834 0.803844 8 1 0 1.181049 1.390307 1.837105 9 6 0 -1.314551 0.270272 -0.322675 10 6 0 1.340245 -0.464677 0.743173 11 8 0 -1.324344 -0.430758 -1.304496 12 8 0 1.001154 -1.273075 1.574034 13 8 0 -2.379715 0.280010 0.556148 14 8 0 1.943045 -0.816464 -0.438192 15 6 0 -3.447373 -0.680260 0.322040 16 1 0 -3.719778 -0.700324 -0.738350 17 1 0 -3.106133 -1.664227 0.658649 18 1 0 -4.258198 -0.293968 0.948655 19 6 0 1.802472 -2.215230 -0.822364 20 1 0 2.598296 -2.350415 -1.560751 21 1 0 1.927715 -2.874241 0.043345 22 1 0 0.807444 -2.326590 -1.271350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064174 0.000000 3 C 1.343223 2.243714 0.000000 4 H 2.242852 2.903491 1.064656 0.000000 5 C 2.118882 3.180825 1.527870 2.339620 0.000000 6 H 2.789070 3.781168 2.212883 2.862963 1.118109 7 C 1.524316 2.341959 2.102187 3.163896 1.590679 8 H 2.245628 2.833914 2.934671 3.979197 2.285213 9 C 3.376060 4.414994 2.592121 3.047991 1.511021 10 C 2.582813 3.183584 3.131291 4.094137 2.538483 11 O 3.898648 4.842964 3.077119 3.295133 2.480407 12 O 3.723750 4.328365 4.185374 5.143978 3.267283 13 O 4.423466 5.482648 3.675116 4.116294 2.329440 14 O 2.710514 3.076881 3.240565 4.003161 3.192563 15 C 5.741229 6.791267 4.939842 5.246399 3.703514 16 H 5.976337 7.009921 5.017444 5.118606 4.036579 17 H 6.010622 7.019960 5.395014 5.825070 4.109208 18 H 6.422275 7.482802 5.608997 5.902156 4.315242 19 C 4.126004 4.489461 4.449708 5.074348 4.258139 20 H 4.508530 4.660450 4.906265 5.416278 5.012342 21 H 4.770056 5.125444 5.208884 5.942784 4.783933 22 H 4.394584 4.939242 4.383930 4.875589 4.088287 6 7 8 9 10 6 H 0.000000 7 C 2.229603 0.000000 8 H 2.433253 1.106749 0.000000 9 C 2.137216 2.733120 3.485276 0.000000 10 C 3.376849 1.503608 2.159397 2.953663 0.000000 11 O 3.271106 3.496256 4.411681 1.206445 3.360675 12 O 3.917664 2.412007 2.682382 3.367776 1.207816 13 O 2.316601 3.527981 3.943685 1.380942 3.798374 14 O 4.225861 2.379172 3.259978 3.436026 1.372132 15 C 3.760326 4.841015 5.291971 2.422415 4.810937 16 H 4.219654 5.308602 5.917923 2.626777 5.277715 17 H 4.321842 4.955901 5.394336 2.813370 4.606120 18 H 4.095053 5.480628 5.762945 3.255718 5.604813 19 C 5.305594 3.688612 4.523145 4.017865 2.393532 20 H 6.097719 4.387973 5.248525 4.869415 3.232146 21 H 5.734087 4.053185 4.686305 4.531470 2.576991 22 H 5.133260 3.939115 4.859773 3.485189 2.794441 11 12 13 14 15 11 O 0.000000 12 O 3.795177 0.000000 13 O 2.254106 3.857258 0.000000 14 O 3.402217 2.268194 4.569160 0.000000 15 C 2.686098 4.659217 1.454929 5.445467 0.000000 16 H 2.476145 5.287945 2.105362 5.671962 1.095004 17 H 2.924065 4.226196 2.078040 5.236025 1.094505 18 H 3.701743 5.386142 2.003050 6.375873 1.095128 19 C 3.632323 2.696755 5.061344 1.457359 5.588082 20 H 4.374684 3.679457 6.015064 2.010597 6.548621 21 H 4.285227 2.401095 5.363415 2.113423 5.812296 22 H 2.853033 3.040333 4.504675 2.064999 4.832469 16 17 18 19 20 16 H 0.000000 17 H 1.804793 0.000000 18 H 1.816868 1.813552 0.000000 19 C 5.726888 5.156685 6.599960 0.000000 20 H 6.581581 6.159310 7.585355 1.093996 0.000000 21 H 6.101732 5.213670 6.763351 1.095186 1.815818 22 H 4.839894 4.413582 5.892428 1.097301 1.814241 21 22 21 H 0.000000 22 H 1.812001 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2708537 0.7682378 0.6257008 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.3758984844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000135 0.000080 -0.000131 Rot= 1.000000 -0.000021 0.000008 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) = -0.201093330523 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9949 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=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.77D-04 Max=3.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.93D-05 Max=8.21D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.66D-05 Max=1.72D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.51D-06 Max=3.93D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.61D-07 Max=5.28D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.33D-07 Max=7.53D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.89D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=2.76D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001244406 -0.003666293 -0.002352771 2 1 -0.000008701 -0.000854199 -0.000335091 3 6 -0.001338077 0.004297895 0.000213627 4 1 -0.000067749 0.000778945 0.000240461 5 6 -0.002225323 0.003904047 -0.000686400 6 1 -0.000184940 0.000270827 -0.000014842 7 6 -0.003706671 -0.001451416 -0.001636893 8 1 -0.000212043 -0.000052773 -0.000167206 9 6 0.000327605 0.001927067 -0.000403243 10 6 -0.002786081 -0.001583367 0.000185111 11 8 0.004189806 -0.000384751 0.001711615 12 8 0.001877314 -0.002969628 0.001476428 13 8 0.002143038 -0.000067624 0.001227149 14 8 -0.001208767 -0.000565809 0.000882529 15 6 0.001352591 0.000724838 -0.000103493 16 1 0.000171592 0.000112578 -0.000024614 17 1 0.000047873 0.000029437 -0.000035988 18 1 0.000089720 0.000067381 -0.000043744 19 6 0.002091633 -0.000416522 -0.000070348 20 1 0.000234485 0.000121328 0.000034385 21 1 0.000234071 -0.000049759 -0.000027466 22 1 0.000223032 -0.000172202 -0.000069206 ------------------------------------------------------------------- Cartesian Forces: Max 0.004297895 RMS 0.001492495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 73 Maximum DWI gradient std dev = 0.003695393 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 4.78245 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.652889 1.867466 -0.308667 2 1 0 2.667842 2.152503 -0.454221 3 6 0 0.480040 2.042055 -0.939489 4 1 0 0.140913 2.489131 -1.844175 5 6 0 -0.349904 1.342602 0.135876 6 1 0 -0.912487 2.061618 0.780846 7 6 0 1.054870 1.008687 0.800291 8 1 0 1.176072 1.389022 1.832770 9 6 0 -1.313863 0.274545 -0.323515 10 6 0 1.334233 -0.468079 0.743532 11 8 0 -1.317515 -0.431346 -1.301739 12 8 0 1.004055 -1.277850 1.576490 13 8 0 -2.376378 0.279981 0.558002 14 8 0 1.940826 -0.817425 -0.436845 15 6 0 -3.444459 -0.678806 0.321852 16 1 0 -3.715493 -0.697662 -0.738937 17 1 0 -3.104719 -1.663524 0.657817 18 1 0 -4.255889 -0.292410 0.947634 19 6 0 1.807241 -2.216226 -0.822491 20 1 0 2.604784 -2.347189 -1.559807 21 1 0 1.934104 -2.875542 0.042727 22 1 0 0.813457 -2.331503 -1.273253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064218 0.000000 3 C 1.343128 2.243694 0.000000 4 H 2.242839 2.903560 1.064585 0.000000 5 C 2.117612 3.179771 1.527891 2.340093 0.000000 6 H 2.793902 3.788456 2.213384 2.860622 1.117796 7 C 1.524767 2.341750 2.103595 3.165475 1.589445 8 H 2.245443 2.835244 2.931951 3.975138 2.282589 9 C 3.367378 4.404291 2.592606 3.055024 1.510299 10 C 2.581363 3.174992 3.140538 4.106742 2.546396 11 O 3.885103 4.824690 3.078984 3.309144 2.479899 12 O 3.723952 4.319641 4.198395 5.161019 3.282582 13 O 4.416584 5.474950 3.675120 4.121596 2.326789 14 O 2.703326 3.057666 3.250103 4.019151 3.200183 15 C 5.732714 6.780768 4.939206 5.251894 3.700938 16 H 5.965277 6.996532 5.014854 5.123384 4.031769 17 H 6.003067 7.008647 5.397517 5.834264 4.110744 18 H 6.415374 7.475349 5.607137 5.904493 4.311489 19 C 4.118783 4.467891 4.461850 5.095181 4.270480 20 H 4.498308 4.633954 4.915771 5.435211 5.021960 21 H 4.764314 5.105543 5.221285 5.962856 4.797720 22 H 4.389352 4.920962 4.398929 4.900692 4.103426 6 7 8 9 10 6 H 0.000000 7 C 2.231487 0.000000 8 H 2.433312 1.106960 0.000000 9 C 2.138772 2.722645 3.477270 0.000000 10 C 3.383565 1.504029 2.158768 2.949999 0.000000 11 O 3.273542 3.481441 4.399644 1.206323 3.349067 12 O 3.931695 2.415227 2.684675 3.375306 1.207711 13 O 2.316650 3.516131 3.933816 1.380594 3.789808 14 O 4.232381 2.376995 3.256441 3.434857 1.372329 15 C 3.759186 4.829130 5.282811 2.421738 4.801887 16 H 4.216658 5.295017 5.907228 2.624040 5.267842 17 H 4.324083 4.946027 5.387367 2.815366 4.597905 18 H 4.092384 5.469801 5.754728 3.254655 5.596605 19 C 5.316724 3.687756 4.521792 4.024202 2.394198 20 H 6.106344 4.385681 5.245005 4.874187 3.232758 21 H 5.746603 4.053911 4.686723 4.539435 2.578149 22 H 5.147593 3.938874 4.860162 3.495566 2.794813 11 12 13 14 15 11 O 0.000000 12 O 3.793476 0.000000 13 O 2.255174 3.858948 0.000000 14 O 3.393212 2.267830 4.564238 0.000000 15 C 2.687224 4.660713 1.454591 5.440233 0.000000 16 H 2.477492 5.288851 2.105009 5.665646 1.095029 17 H 2.924417 4.227851 2.077897 5.231796 1.094516 18 H 3.703110 5.388280 2.003000 6.371162 1.095136 19 C 3.630369 2.698290 5.063543 1.457125 5.590486 20 H 4.372812 3.679970 6.016570 2.010489 6.551144 21 H 4.284240 2.402091 5.366851 2.113264 5.816571 22 H 2.855250 3.044265 4.510919 2.064697 4.837935 16 17 18 19 20 16 H 0.000000 17 H 1.804676 0.000000 18 H 1.816805 1.813599 0.000000 19 C 5.728316 5.159858 6.602723 0.000000 20 H 6.583363 6.163090 7.588031 1.094012 0.000000 21 H 6.105089 5.218913 6.768120 1.095169 1.815788 22 H 4.844205 4.418973 5.898179 1.097306 1.814170 21 22 21 H 0.000000 22 H 1.812079 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2695297 0.7694934 0.6259768 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4141656881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000167 0.000065 -0.000121 Rot= 1.000000 -0.000020 0.000005 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) = -0.201699536586 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9949 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=1.52D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.78D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.96D-05 Max=8.25D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.66D-05 Max=1.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.52D-06 Max=3.91D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.63D-07 Max=5.19D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.33D-07 Max=7.40D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.89D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=2.72D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001133574 -0.003236215 -0.002208664 2 1 -0.000025471 -0.000754768 -0.000321340 3 6 -0.001200748 0.003840917 0.000310982 4 1 -0.000063619 0.000691940 0.000234114 5 6 -0.001911740 0.003442035 -0.000481734 6 1 -0.000153479 0.000229061 0.000010745 7 6 -0.003093425 -0.001284454 -0.001489366 8 1 -0.000156423 -0.000045031 -0.000155120 9 6 0.000270654 0.001772937 -0.000372347 10 6 -0.002496912 -0.001447397 0.000169274 11 8 0.003782838 -0.000263086 0.001556767 12 8 0.001533187 -0.002561808 0.001340791 13 8 0.001762890 0.000033282 0.000941387 14 8 -0.001370866 -0.000562114 0.000692100 15 6 0.001202046 0.000551354 -0.000063766 16 1 0.000144923 0.000083896 -0.000017167 17 1 0.000055504 0.000023901 -0.000026297 18 1 0.000080648 0.000047410 -0.000032192 19 6 0.002078157 -0.000450905 -0.000043234 20 1 0.000234804 0.000117982 0.000040981 21 1 0.000234685 -0.000043097 -0.000018693 22 1 0.000225919 -0.000185838 -0.000067221 ------------------------------------------------------------------- Cartesian Forces: Max 0.003840917 RMS 0.001324999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 73 Maximum DWI gradient std dev = 0.004180210 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17715 NET REACTION COORDINATE UP TO THIS POINT = 4.95960 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.650270 1.859609 -0.314034 2 1 0 2.668318 2.131186 -0.463973 3 6 0 0.476891 2.051384 -0.938663 4 1 0 0.138555 2.509517 -1.838021 5 6 0 -0.354463 1.350865 0.134909 6 1 0 -0.916777 2.068088 0.781533 7 6 0 1.047624 1.005555 0.796663 8 1 0 1.172053 1.387795 1.828277 9 6 0 -1.313210 0.278944 -0.324344 10 6 0 1.328191 -0.471562 0.743877 11 8 0 -1.310592 -0.431762 -1.298934 12 8 0 1.006678 -1.282459 1.578989 13 8 0 -2.373332 0.280153 0.559564 14 8 0 1.938052 -0.818497 -0.435696 15 6 0 -3.441539 -0.677595 0.321733 16 1 0 -3.711427 -0.695505 -0.739383 17 1 0 -3.102879 -1.662881 0.657154 18 1 0 -4.253559 -0.291263 0.946809 19 6 0 1.812568 -2.217440 -0.822549 20 1 0 2.612105 -2.343709 -1.558559 21 1 0 1.941298 -2.876810 0.042326 22 1 0 0.820260 -2.337441 -1.275325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064264 0.000000 3 C 1.343040 2.243669 0.000000 4 H 2.242811 2.903591 1.064520 0.000000 5 C 2.116441 3.178799 1.527885 2.340511 0.000000 6 H 2.798832 3.795811 2.213970 2.858435 1.117466 7 C 1.525201 2.341559 2.104958 3.166997 1.588397 8 H 2.245171 2.836521 2.929088 3.970909 2.280156 9 C 3.358694 4.393503 2.592951 3.061747 1.509677 10 C 2.580169 3.166882 3.149747 4.119255 2.554096 11 O 3.871319 4.805995 3.080731 3.322914 2.479485 12 O 3.724290 4.311347 4.211146 5.177709 3.297342 13 O 4.409901 5.467375 3.675012 4.126507 2.324347 14 O 2.696271 3.038869 3.259477 4.034896 3.207389 15 C 5.724345 6.770298 4.938625 5.257308 3.698593 16 H 5.954606 6.983351 5.012696 5.128502 4.027559 17 H 5.995296 6.997042 5.399736 5.843090 4.112080 18 H 6.408679 7.467995 5.605368 5.906802 4.307983 19 C 4.111844 4.446509 4.474414 5.116408 4.283171 20 H 4.487968 4.607165 4.925470 5.454388 5.031723 21 H 4.758713 5.085757 5.233920 5.983151 4.811686 22 H 4.385000 4.903288 4.415091 4.926900 4.119749 6 7 8 9 10 6 H 0.000000 7 C 2.233400 0.000000 8 H 2.433450 1.107166 0.000000 9 C 2.140365 2.712593 3.469850 0.000000 10 C 3.389856 1.504453 2.158127 2.946414 0.000000 11 O 3.276077 3.466783 4.387910 1.206206 3.337339 12 O 3.944842 2.418412 2.686959 3.382682 1.207615 13 O 2.316794 3.505048 3.925081 1.380273 3.781576 14 O 4.238405 2.374603 3.252700 3.433290 1.372475 15 C 3.758273 4.817794 5.274537 2.421191 4.792805 16 H 4.214345 5.282198 5.897575 2.621689 5.258133 17 H 4.326043 4.936263 5.380818 2.817257 4.589242 18 H 4.089983 5.459562 5.747476 3.253708 5.588346 19 C 5.328054 3.687098 4.520494 4.031207 2.395079 20 H 6.114981 4.383177 5.241043 4.879518 3.233355 21 H 5.759083 4.054681 4.687026 4.548082 2.579398 22 H 5.163008 3.939600 4.861428 3.507353 2.795832 11 12 13 14 15 11 O 0.000000 12 O 3.791551 0.000000 13 O 2.256159 3.860758 0.000000 14 O 3.383553 2.267525 4.559124 0.000000 15 C 2.688481 4.661887 1.454273 5.434478 0.000000 16 H 2.479248 5.289601 2.104678 5.658972 1.095046 17 H 2.924761 4.228825 2.077774 5.226690 1.094526 18 H 3.704613 5.390011 2.002929 6.365952 1.095148 19 C 3.629010 2.700191 5.066554 1.456861 5.593402 20 H 4.371555 3.680741 6.018778 2.010333 6.554238 21 H 4.283926 2.403497 5.371218 2.113094 5.821473 22 H 2.858793 3.048745 4.518589 2.064370 4.844441 16 17 18 19 20 16 H 0.000000 17 H 1.804567 0.000000 18 H 1.816744 1.813643 0.000000 19 C 5.730421 5.163204 6.605958 0.000000 20 H 6.585946 6.167168 7.591228 1.094036 0.000000 21 H 6.109211 5.224496 6.773433 1.095147 1.815767 22 H 4.849678 4.424989 5.904944 1.097307 1.814103 21 22 21 H 0.000000 22 H 1.812140 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2681889 0.7707229 0.6262129 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4488880366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000202 0.000046 -0.000109 Rot= 1.000000 -0.000019 0.000002 -0.000002 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) = -0.202237041265 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9949 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=1.52D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.79D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.00D-05 Max=8.28D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.67D-05 Max=1.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.52D-06 Max=3.88D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.66D-07 Max=5.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.34D-07 Max=7.32D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.90D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=2.67D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001028541 -0.002826706 -0.002056535 2 1 -0.000039709 -0.000660377 -0.000305035 3 6 -0.001074697 0.003394154 0.000389945 4 1 -0.000060954 0.000608112 0.000226423 5 6 -0.001615260 0.002989687 -0.000288856 6 1 -0.000125001 0.000189850 0.000032164 7 6 -0.002538725 -0.001125820 -0.001341882 8 1 -0.000108036 -0.000038658 -0.000142577 9 6 0.000230183 0.001601693 -0.000317334 10 6 -0.002212490 -0.001307934 0.000139011 11 8 0.003385508 -0.000129829 0.001400289 12 8 0.001207680 -0.002167947 0.001195592 13 8 0.001400769 0.000143684 0.000680956 14 8 -0.001489656 -0.000559982 0.000500050 15 6 0.001067505 0.000392039 -0.000032154 16 1 0.000121375 0.000057496 -0.000011041 17 1 0.000063827 0.000019059 -0.000017727 18 1 0.000071744 0.000027824 -0.000022426 19 6 0.002051125 -0.000485308 -0.000005328 20 1 0.000232559 0.000111942 0.000048041 21 1 0.000233162 -0.000035921 -0.000008527 22 1 0.000227632 -0.000197057 -0.000063048 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394154 RMS 0.001166949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 73 Maximum DWI gradient std dev = 0.004765740 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17714 NET REACTION COORDINATE UP TO THIS POINT = 5.13673 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.647608 1.851850 -0.319667 2 1 0 2.668430 2.110157 -0.474444 3 6 0 0.473653 2.060696 -0.937524 4 1 0 0.135928 2.529831 -1.831353 5 6 0 -0.358805 1.358953 0.134354 6 1 0 -0.920709 2.074130 0.783004 7 6 0 1.040939 1.002449 0.792973 8 1 0 1.169062 1.386611 1.823638 9 6 0 -1.312574 0.283433 -0.325101 10 6 0 1.322147 -0.475110 0.744165 11 8 0 -1.303587 -0.431940 -1.296091 12 8 0 1.008970 -1.286850 1.581495 13 8 0 -2.370645 0.280595 0.560799 14 8 0 1.934690 -0.819708 -0.434807 15 6 0 -3.438595 -0.676664 0.321677 16 1 0 -3.707572 -0.693933 -0.739690 17 1 0 -3.100500 -1.662299 0.656675 18 1 0 -4.251217 -0.290629 0.946177 19 6 0 1.818521 -2.218924 -0.822484 20 1 0 2.620344 -2.340029 -1.556923 21 1 0 1.949382 -2.878011 0.042254 22 1 0 0.827953 -2.344551 -1.277524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064310 0.000000 3 C 1.342958 2.243643 0.000000 4 H 2.242773 2.903600 1.064460 0.000000 5 C 2.115367 3.177907 1.527859 2.340880 0.000000 6 H 2.803845 3.803208 2.214643 2.856398 1.117122 7 C 1.525614 2.341386 2.106258 3.168443 1.587501 8 H 2.244819 2.837747 2.926090 3.966520 2.277899 9 C 3.350021 4.382649 2.593132 3.068104 1.509145 10 C 2.579226 3.159287 3.158850 4.131595 2.561495 11 O 3.857286 4.786887 3.082270 3.336285 2.479130 12 O 3.724744 4.303528 4.223516 5.193919 3.311390 13 O 4.403456 5.459972 3.674746 4.130903 2.322113 14 O 2.689404 3.020605 3.268651 4.050345 3.214130 15 C 5.716132 6.759876 4.938057 5.262543 3.696475 16 H 5.944358 6.970414 5.010964 5.133895 4.023995 17 H 5.987238 6.985085 5.401549 5.851385 4.113110 18 H 6.402243 7.460794 5.603700 5.909037 4.304771 19 C 4.105269 4.425429 4.487432 5.138055 4.296218 20 H 4.477595 4.580199 4.935414 5.473862 5.041648 21 H 4.753276 5.066145 5.246768 6.003647 4.825772 22 H 4.381678 4.886381 4.432531 4.954314 4.137359 6 7 8 9 10 6 H 0.000000 7 C 2.235322 0.000000 8 H 2.433669 1.107369 0.000000 9 C 2.141974 2.702979 3.463033 0.000000 10 C 3.395665 1.504872 2.157476 2.942868 0.000000 11 O 3.278662 3.452313 4.376509 1.206093 3.325506 12 O 3.956948 2.421503 2.689174 3.389758 1.207528 13 O 2.316993 3.494836 3.917596 1.379979 3.773781 14 O 4.243898 2.372022 3.248785 3.431279 1.372564 15 C 3.757584 4.807053 5.267209 2.420759 4.783700 16 H 4.212763 5.270211 5.889047 2.619760 5.248598 17 H 4.327626 4.926558 5.374645 2.818942 4.580052 18 H 4.087908 5.449994 5.741297 3.252894 5.580075 19 C 5.339596 3.686675 4.519252 4.038927 2.396176 20 H 6.123652 4.380489 5.236626 4.885465 3.233920 21 H 5.771467 4.055467 4.687134 4.557415 2.580704 22 H 5.179608 3.941412 4.863654 3.520690 2.797546 11 12 13 14 15 11 O 0.000000 12 O 3.789366 0.000000 13 O 2.257069 3.862707 0.000000 14 O 3.373221 2.267301 4.553878 0.000000 15 C 2.689855 4.662650 1.453974 5.428160 0.000000 16 H 2.481404 5.290106 2.104365 5.651893 1.095055 17 H 2.925060 4.228948 2.077671 5.220578 1.094536 18 H 3.706246 5.391258 2.002840 6.360227 1.095162 19 C 3.628385 2.702452 5.070520 1.456569 5.596868 20 H 4.371049 3.681762 6.021825 2.010134 6.557946 21 H 4.284419 2.405292 5.376645 2.112916 5.827032 22 H 2.863894 3.053766 4.527896 2.064022 4.852084 16 17 18 19 20 16 H 0.000000 17 H 1.804468 0.000000 18 H 1.816687 1.813681 0.000000 19 C 5.733250 5.166673 6.609705 0.000000 20 H 6.589387 6.171497 7.594991 1.094068 0.000000 21 H 6.114145 5.230371 6.779311 1.095122 1.815758 22 H 4.856417 4.431629 5.912817 1.097301 1.814042 21 22 21 H 0.000000 22 H 1.812180 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2668485 0.7719231 0.6264073 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4805162554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000241 0.000024 -0.000093 Rot= 1.000000 -0.000017 0.000000 -0.000009 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) = -0.202710233132 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9949 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=1.52D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.80D-04 Max=3.12D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.03D-05 Max=8.33D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.67D-05 Max=1.75D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.53D-06 Max=3.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.69D-07 Max=5.01D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.35D-07 Max=7.27D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.90D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=2.62D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000929111 -0.002437199 -0.001897366 2 1 -0.000051448 -0.000570736 -0.000286539 3 6 -0.000960393 0.002960821 0.000451170 4 1 -0.000059408 0.000527402 0.000216929 5 6 -0.001339719 0.002557201 -0.000109718 6 1 -0.000099193 0.000153739 0.000049959 7 6 -0.002038247 -0.000975501 -0.001195622 8 1 -0.000066031 -0.000033572 -0.000129784 9 6 0.000198138 0.001426802 -0.000249366 10 6 -0.001935417 -0.001167188 0.000097016 11 8 0.002998807 0.000004859 0.001245586 12 8 0.000905896 -0.001797537 0.001040605 13 8 0.001061400 0.000255288 0.000449838 14 8 -0.001563439 -0.000560275 0.000312268 15 6 0.000947004 0.000247689 -0.000008931 16 1 0.000100931 0.000033635 -0.000006237 17 1 0.000072155 0.000014859 -0.000010427 18 1 0.000062996 0.000009059 -0.000014557 19 6 0.002009829 -0.000518840 0.000043449 20 1 0.000227672 0.000103430 0.000055480 21 1 0.000229386 -0.000028371 0.000002813 22 1 0.000228192 -0.000205563 -0.000056568 ------------------------------------------------------------------- Cartesian Forces: Max 0.002998807 RMS 0.001019989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000003099 Current lowest Hessian eigenvalue = 0.0000003800 Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.005462487 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17712 NET REACTION COORDINATE UP TO THIS POINT = 5.31386 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.644904 1.844242 -0.325560 2 1 0 2.668154 2.089561 -0.485639 3 6 0 0.470300 2.069928 -0.936053 4 1 0 0.132948 2.549938 -1.824165 5 6 0 -0.362891 1.366799 0.134290 6 1 0 -0.924235 2.079678 0.785340 7 6 0 1.034884 0.999383 0.789237 8 1 0 1.167196 1.385446 1.818876 9 6 0 -1.311947 0.287987 -0.325728 10 6 0 1.316146 -0.478702 0.744340 11 8 0 -1.296536 -0.431812 -1.293225 12 8 0 1.010870 -1.290977 1.583956 13 8 0 -2.368390 0.281373 0.561671 14 8 0 1.930721 -0.821086 -0.434247 15 6 0 -3.435610 -0.676057 0.321675 16 1 0 -3.703915 -0.693030 -0.739869 17 1 0 -3.097462 -1.661782 0.656387 18 1 0 -4.248885 -0.290628 0.945729 19 6 0 1.825166 -2.220734 -0.822226 20 1 0 2.629578 -2.336230 -1.554795 21 1 0 1.958436 -2.879108 0.042653 22 1 0 0.836636 -2.352992 -1.279781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064353 0.000000 3 C 1.342881 2.243618 0.000000 4 H 2.242729 2.903595 1.064405 0.000000 5 C 2.114392 3.177095 1.527819 2.341201 0.000000 6 H 2.808915 3.810609 2.215404 2.854522 1.116767 7 C 1.526002 2.341231 2.107474 3.169792 1.586734 8 H 2.244394 2.838915 2.922980 3.962002 2.275817 9 C 3.341392 4.371778 2.593109 3.073997 1.508695 10 C 2.578534 3.152261 3.167758 4.143650 2.568502 11 O 3.843028 4.767419 3.083502 3.349053 2.478809 12 O 3.725298 4.296259 4.235368 5.209478 3.324533 13 O 4.397302 5.452814 3.674271 4.134645 2.320093 14 O 2.682811 3.003050 3.277591 4.065422 3.220362 15 C 5.708104 6.749543 4.937454 5.267474 3.694588 16 H 5.934582 6.957780 5.009640 5.139461 4.021131 17 H 5.978834 6.972741 5.402819 5.858948 4.113729 18 H 6.396139 7.453827 5.602145 5.911141 4.301912 19 C 4.099171 4.404834 4.500933 5.160116 4.309630 20 H 4.467320 4.553264 4.945660 5.493665 5.051763 21 H 4.748043 5.046827 5.259788 6.024280 4.839905 22 H 4.379567 4.870461 4.451356 4.982996 4.156357 6 7 8 9 10 6 H 0.000000 7 C 2.237231 0.000000 8 H 2.433976 1.107568 0.000000 9 C 2.143583 2.693854 3.456862 0.000000 10 C 3.400926 1.505277 2.156817 2.939342 0.000000 11 O 3.281253 3.438093 4.365498 1.205985 3.313604 12 O 3.967837 2.424438 2.691257 3.396395 1.207450 13 O 2.317220 3.485628 3.911511 1.379707 3.766549 14 O 4.248835 2.369292 3.244737 3.428807 1.372588 15 C 3.757135 4.796982 5.260916 2.420425 4.774597 16 H 4.211982 5.259149 5.881748 2.618285 5.239258 17 H 4.328749 4.916883 5.368826 2.820321 4.570267 18 H 4.086241 5.441216 5.736335 3.252230 5.571848 19 C 5.351357 3.686531 4.518062 4.047428 2.397479 20 H 6.132378 4.377653 5.231739 4.892110 3.234430 21 H 5.783678 4.056233 4.686945 4.567450 2.582024 22 H 5.197495 3.944433 4.866915 3.535732 2.799993 11 12 13 14 15 11 O 0.000000 12 O 3.786879 0.000000 13 O 2.257907 3.864810 0.000000 14 O 3.362226 2.267171 4.548585 0.000000 15 C 2.691319 4.662903 1.453695 5.421251 0.000000 16 H 2.483931 5.290265 2.104066 5.644371 1.095058 17 H 2.925260 4.228034 2.077588 5.213336 1.094546 18 H 3.707993 5.391943 2.002734 6.353995 1.095177 19 C 3.628650 2.705039 5.075592 1.456257 5.600920 20 H 4.371452 3.683005 6.025858 2.009898 6.562303 21 H 4.285868 2.407417 5.383256 2.112737 5.833268 22 H 2.870807 3.059284 4.539055 2.063658 4.860953 16 17 18 19 20 16 H 0.000000 17 H 1.804383 0.000000 18 H 1.816634 1.813714 0.000000 19 C 5.736846 5.170202 6.614006 0.000000 20 H 6.593735 6.176017 7.599365 1.094109 0.000000 21 H 6.119926 5.236473 6.785765 1.095094 1.815761 22 H 4.864523 4.438878 5.921888 1.097288 1.813988 21 22 21 H 0.000000 22 H 1.812198 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2655268 0.7730873 0.6265546 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5091478822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000285 -0.000004 -0.000073 Rot= 1.000000 -0.000013 -0.000003 -0.000017 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) = -0.203124096298 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9949 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=1.52D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.81D-04 Max=3.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.07D-05 Max=8.37D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.68D-05 Max=1.77D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.54D-06 Max=3.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.73D-07 Max=4.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.35D-07 Max=7.22D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.91D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.57D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000835076 -0.002068632 -0.001732813 2 1 -0.000060567 -0.000486042 -0.000266184 3 6 -0.000857768 0.002546665 0.000494755 4 1 -0.000058679 0.000450478 0.000205376 5 6 -0.001088287 0.002153155 0.000052399 6 1 -0.000075920 0.000121206 0.000064344 7 6 -0.001591347 -0.000834287 -0.001053073 8 1 -0.000030137 -0.000029679 -0.000117041 9 6 0.000169426 0.001257756 -0.000175975 10 6 -0.001668667 -0.001027629 0.000046124 11 8 0.002624041 0.000133511 0.001096647 12 8 0.000633112 -0.001459199 0.000876744 13 8 0.000749357 0.000360520 0.000251148 14 8 -0.001590862 -0.000563550 0.000134852 15 6 0.000838733 0.000119447 0.000005711 16 1 0.000083530 0.000012601 -0.000002731 17 1 0.000079783 0.000011311 -0.000004532 18 1 0.000054469 -0.000008388 -0.000008644 19 6 0.001953821 -0.000550354 0.000102510 20 1 0.000220129 0.000092751 0.000063121 21 1 0.000223281 -0.000020596 0.000014988 22 1 0.000227629 -0.000211046 -0.000047725 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624041 RMS 0.000885840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.006274261 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 5.49095 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642161 1.836868 -0.331688 2 1 0 2.667470 2.069610 -0.497530 3 6 0 0.466809 2.078999 -0.934233 4 1 0 0.129531 2.569647 -1.816479 5 6 0 -0.366674 1.374327 0.134798 6 1 0 -0.927291 2.084667 0.788623 7 6 0 1.029544 0.996382 0.785478 8 1 0 1.166560 1.384277 1.814021 9 6 0 -1.311338 0.292591 -0.326165 10 6 0 1.310246 -0.482308 0.744341 11 8 0 -1.289494 -0.431309 -1.290346 12 8 0 1.012318 -1.294791 1.586295 13 8 0 -2.366655 0.282555 0.562150 14 8 0 1.926151 -0.822668 -0.434089 15 6 0 -3.432577 -0.675819 0.321713 16 1 0 -3.700440 -0.692885 -0.739938 17 1 0 -3.093651 -1.661337 0.656289 18 1 0 -4.246593 -0.291383 0.945440 19 6 0 1.832562 -2.222937 -0.821680 20 1 0 2.639864 -2.332432 -1.552059 21 1 0 1.968519 -2.880056 0.043699 22 1 0 0.846400 -2.362914 -1.281988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064392 0.000000 3 C 1.342810 2.243592 0.000000 4 H 2.242680 2.903583 1.064354 0.000000 5 C 2.113521 3.176364 1.527770 2.341472 0.000000 6 H 2.813999 3.817948 2.216253 2.852829 1.116406 7 C 1.526361 2.341096 2.108586 3.171020 1.586081 8 H 2.243904 2.840015 2.919793 3.957406 2.273916 9 C 3.332864 4.360972 2.592838 3.079306 1.508321 10 C 2.578097 3.145884 3.176364 4.155275 2.575014 11 O 3.828610 4.747706 3.084325 3.360980 2.478499 12 O 3.725944 4.289645 4.246539 5.224181 3.336563 13 O 4.391519 5.445998 3.673539 4.137585 2.318301 14 O 2.676616 2.986445 3.286258 4.080030 3.226061 15 C 5.700307 6.739370 4.936763 5.271957 3.692939 16 H 5.925345 6.945533 5.008699 5.145070 4.019021 17 H 5.970047 6.960013 5.403402 5.865553 4.113832 18 H 6.390456 7.447195 5.600718 5.913049 4.299477 19 C 4.093699 4.384987 4.514931 5.182548 4.323402 20 H 4.457329 4.526673 4.956269 5.513807 5.062097 21 H 4.743079 5.027987 5.272922 6.044948 4.853988 22 H 4.378867 4.855815 4.471645 5.012957 4.176817 6 7 8 9 10 6 H 0.000000 7 C 2.239103 0.000000 8 H 2.434379 1.107762 0.000000 9 C 2.145177 2.685294 3.451399 0.000000 10 C 3.405569 1.505659 2.156154 2.935840 0.000000 11 O 3.283815 3.424220 4.354957 1.205882 3.301696 12 O 3.977324 2.427155 2.693150 3.402449 1.207385 13 O 2.317470 3.477584 3.906991 1.379455 3.760028 14 O 4.253206 2.366473 3.240615 3.425900 1.372546 15 C 3.756960 4.787678 5.255762 2.420168 4.765546 16 H 4.212084 5.249121 5.875798 2.617285 5.230144 17 H 4.329338 4.907229 5.363348 2.821292 4.559844 18 H 4.085091 5.433373 5.732756 3.251726 5.563753 19 C 5.363331 3.686707 4.516910 4.056788 2.398963 20 H 6.141185 4.374724 5.226380 4.899547 3.234856 21 H 5.795611 4.056930 4.686332 4.578204 2.583296 22 H 5.216741 3.948775 4.871264 3.552624 2.803184 11 12 13 14 15 11 O 0.000000 12 O 3.784045 0.000000 13 O 2.258676 3.867085 0.000000 14 O 3.350628 2.267144 4.543368 0.000000 15 C 2.692828 4.662551 1.453437 5.413757 0.000000 16 H 2.486772 5.289966 2.103783 5.636393 1.095055 17 H 2.925293 4.225902 2.077523 5.204874 1.094557 18 H 3.709818 5.392000 2.002619 6.347293 1.095193 19 C 3.629988 2.707877 5.081919 1.455932 5.605587 20 H 4.372942 3.684409 6.031025 2.009634 6.567338 21 H 4.288436 2.409769 5.391162 2.112562 5.840187 22 H 2.879793 3.065202 4.552260 2.063287 4.871117 16 17 18 19 20 16 H 0.000000 17 H 1.804312 0.000000 18 H 1.816586 1.813740 0.000000 19 C 5.741242 5.173719 6.618893 0.000000 20 H 6.599024 6.180645 7.604385 1.094157 0.000000 21 H 6.126573 5.242720 6.792788 1.095066 1.815775 22 H 4.874071 4.446699 5.932221 1.097267 1.813941 21 22 21 H 0.000000 22 H 1.812190 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2642435 0.7742051 0.6266451 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5344813175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000332 -0.000037 -0.000048 Rot= 1.000000 -0.000009 -0.000004 -0.000025 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) = -0.203484259326 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9949 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=1.52D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.82D-04 Max=3.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.11D-05 Max=8.41D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.79D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.55D-06 Max=3.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.77D-07 Max=4.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.36D-07 Max=7.17D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.91D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.52D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000746438 -0.001723685 -0.001565233 2 1 -0.000066872 -0.000406924 -0.000244355 3 6 -0.000766463 0.002159398 0.000520830 4 1 -0.000058458 0.000378597 0.000191769 5 6 -0.000863865 0.001784867 0.000193189 6 1 -0.000055191 0.000092656 0.000075317 7 6 -0.001199735 -0.000703756 -0.000917625 8 1 -0.000000372 -0.000026884 -0.000104702 9 6 0.000140984 0.001100983 -0.000102356 10 6 -0.001415805 -0.000892153 -0.000010636 11 8 0.002263425 0.000250408 0.000957352 12 8 0.000394458 -0.001160197 0.000706561 13 8 0.000469199 0.000452587 0.000087517 14 8 -0.001571382 -0.000569915 -0.000026084 15 6 0.000741073 0.000008853 0.000011878 16 1 0.000069091 -0.000005289 -0.000000462 17 1 0.000086020 0.000008494 -0.000000150 18 1 0.000046279 -0.000023990 -0.000004696 19 6 0.001883200 -0.000578398 0.000170304 20 1 0.000210047 0.000080318 0.000070661 21 1 0.000214851 -0.000012751 0.000027510 22 1 0.000225954 -0.000213218 -0.000036587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002263425 RMS 0.000766108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.007191361 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17707 NET REACTION COORDINATE UP TO THIS POINT = 5.66802 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.639391 1.829840 -0.338004 2 1 0 2.666366 2.050584 -0.510039 3 6 0 0.463165 2.087813 -0.932061 4 1 0 0.125603 2.588727 -1.808353 5 6 0 -0.370106 1.381459 0.135946 6 1 0 -0.929807 2.089040 0.792918 7 6 0 1.025005 0.993474 0.781723 8 1 0 1.167238 1.383070 1.809117 9 6 0 -1.310768 0.297229 -0.326356 10 6 0 1.304528 -0.485888 0.744092 11 8 0 -1.282553 -0.430364 -1.287468 12 8 0 1.013259 -1.298257 1.588410 13 8 0 -2.365525 0.284193 0.562221 14 8 0 1.921032 -0.824496 -0.434400 15 6 0 -3.429495 -0.675993 0.321764 16 1 0 -3.697127 -0.693572 -0.739929 17 1 0 -3.088983 -1.660968 0.656370 18 1 0 -4.244386 -0.293011 0.945269 19 6 0 1.840743 -2.225600 -0.820731 20 1 0 2.651219 -2.328794 -1.548587 21 1 0 1.979653 -2.880805 0.045593 22 1 0 0.857299 -2.374430 -1.283996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064426 0.000000 3 C 1.342744 2.243565 0.000000 4 H 2.242630 2.903565 1.064307 0.000000 5 C 2.112759 3.175719 1.527716 2.341692 0.000000 6 H 2.819033 3.825132 2.217188 2.851348 1.116041 7 C 1.526685 2.340982 2.109573 3.172105 1.585527 8 H 2.243359 2.841028 2.916579 3.952809 2.272208 9 C 3.324525 4.350355 2.592279 3.083900 1.508019 10 C 2.577918 3.140245 3.184544 4.166305 2.580935 11 O 3.814153 4.727945 3.084650 3.371815 2.478179 12 O 3.726675 4.283806 4.256859 5.237803 3.347272 13 O 4.386203 5.439651 3.672521 4.139591 2.316765 14 O 2.670975 2.971082 3.294630 4.094069 3.231229 15 C 5.692811 6.729461 4.935940 5.275843 3.691544 16 H 5.916719 6.933778 5.008098 5.150561 4.017708 17 H 5.960876 6.946954 5.403169 5.870974 4.113331 18 H 6.385305 7.441025 5.599440 5.914698 4.297545 19 C 4.089029 4.366226 4.529421 5.205271 4.337506 20 H 4.447869 4.500863 4.967304 5.534278 5.072675 21 H 4.738470 5.009880 5.286087 6.065509 4.867897 22 H 4.379778 4.842776 4.493419 5.044131 4.198745 6 7 8 9 10 6 H 0.000000 7 C 2.240910 0.000000 8 H 2.434882 1.107949 0.000000 9 C 2.146740 2.677393 3.446710 0.000000 10 C 3.409529 1.506009 2.155489 2.932388 0.000000 11 O 3.286310 3.410820 4.344981 1.205787 3.289880 12 O 3.985235 2.429591 2.694798 3.407786 1.207333 13 O 2.317754 3.470872 3.904189 1.379221 3.754383 14 O 4.257027 2.363649 3.236498 3.422641 1.372434 15 C 3.757105 4.779253 5.251849 2.419964 4.756624 16 H 4.213148 5.240237 5.871296 2.616761 5.221302 17 H 4.329348 4.897620 5.358210 2.821761 4.548785 18 H 4.084583 5.426626 5.730720 3.251389 5.555908 19 C 5.375493 3.687239 4.515773 4.067074 2.400582 20 H 6.150093 4.371772 5.220566 4.907870 3.235159 21 H 5.807135 4.057497 4.685153 4.589675 2.584438 22 H 5.237354 3.954504 4.876701 3.571463 2.807088 11 12 13 14 15 11 O 0.000000 12 O 3.780829 0.000000 13 O 2.259373 3.869547 0.000000 14 O 3.338566 2.267215 4.538393 0.000000 15 C 2.694312 4.661509 1.453207 5.405736 0.000000 16 H 2.489828 5.289096 2.103517 5.627983 1.095047 17 H 2.925078 4.222398 2.077476 5.195163 1.094571 18 H 3.711662 5.391380 2.002501 6.340216 1.095209 19 C 3.632588 2.710840 5.089628 1.455607 5.610881 20 H 4.375704 3.685874 6.037461 2.009353 6.573055 21 H 4.292284 2.412189 5.400434 2.112401 5.847765 22 H 2.891085 3.071349 4.567645 2.062920 4.882597 16 17 18 19 20 16 H 0.000000 17 H 1.804257 0.000000 18 H 1.816545 1.813760 0.000000 19 C 5.746446 5.177146 6.624384 0.000000 20 H 6.605253 6.185285 7.610066 1.094209 0.000000 21 H 6.134074 5.249012 6.800350 1.095038 1.815800 22 H 4.885088 4.455019 5.943830 1.097236 1.813902 21 22 21 H 0.000000 22 H 1.812154 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2630199 0.7752611 0.6266646 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5557652675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000381 -0.000075 -0.000018 Rot= 1.000000 -0.000003 -0.000006 -0.000035 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) = -0.203796932268 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9949 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=1.52D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=3.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.15D-05 Max=8.45D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.80D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.56D-06 Max=3.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.82D-07 Max=4.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.37D-07 Max=7.12D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.92D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.48D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000663526 -0.001406609 -0.001397823 2 1 -0.000070198 -0.000334353 -0.000221570 3 6 -0.000685985 0.001807630 0.000530155 4 1 -0.000058417 0.000313345 0.000176423 5 6 -0.000669073 0.001458313 0.000308191 6 1 -0.000037116 0.000068364 0.000082820 7 6 -0.000866045 -0.000586053 -0.000793095 8 1 0.000023136 -0.000025074 -0.000093128 9 6 0.000111197 0.000960568 -0.000032438 10 6 -0.001180907 -0.000764064 -0.000069994 11 8 0.001920369 0.000351020 0.000830914 12 8 0.000194233 -0.000905703 0.000534543 13 8 0.000225424 0.000525708 -0.000039163 14 8 -0.001506067 -0.000578892 -0.000164737 15 6 0.000652605 -0.000082277 0.000010231 16 1 0.000057486 -0.000019709 0.000000686 17 1 0.000090220 0.000006526 0.000002672 18 1 0.000038578 -0.000037216 -0.000002638 19 6 0.001798975 -0.000601293 0.000244018 20 1 0.000197747 0.000066671 0.000077656 21 1 0.000204237 -0.000005018 0.000039720 22 1 0.000223126 -0.000211885 -0.000023442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920369 RMS 0.000661974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.008187565 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17704 NET REACTION COORDINATE UP TO THIS POINT = 5.84507 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.636610 1.823286 -0.344435 2 1 0 2.664847 2.032802 -0.523020 3 6 0 0.459364 2.096277 -0.929553 4 1 0 0.121116 2.606935 -1.799883 5 6 0 -0.373146 1.388116 0.137771 6 1 0 -0.931714 2.092757 0.798243 7 6 0 1.021336 0.990690 0.777998 8 1 0 1.169263 1.381787 1.804211 9 6 0 -1.310270 0.301887 -0.326248 10 6 0 1.299084 -0.489398 0.743518 11 8 0 -1.275839 -0.428924 -1.284605 12 8 0 1.013659 -1.301351 1.590180 13 8 0 -2.365076 0.286316 0.561893 14 8 0 1.915478 -0.826607 -0.435227 15 6 0 -3.426382 -0.676604 0.321795 16 1 0 -3.693946 -0.695126 -0.739888 17 1 0 -3.083426 -1.660681 0.656598 18 1 0 -4.242323 -0.295590 0.945155 19 6 0 1.849705 -2.228777 -0.819254 20 1 0 2.663592 -2.325514 -1.544268 21 1 0 1.991799 -2.881308 0.048542 22 1 0 0.869332 -2.387580 -1.285609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064453 0.000000 3 C 1.342682 2.243536 0.000000 4 H 2.242579 2.903546 1.064265 0.000000 5 C 2.112112 3.175164 1.527661 2.341863 0.000000 6 H 2.823937 3.832047 2.218195 2.850104 1.115679 7 C 1.526969 2.340892 2.110418 3.173030 1.585061 8 H 2.242769 2.841935 2.913403 3.948303 2.270702 9 C 3.316487 4.340085 2.591412 3.087671 1.507783 10 C 2.577998 3.135430 3.192179 4.176575 2.586183 11 O 3.799833 4.708409 3.084418 3.381337 2.477830 12 O 3.727487 4.278857 4.266166 5.250130 3.356480 13 O 4.381461 5.433910 3.671216 4.140580 2.315518 14 O 2.666072 2.957276 3.302707 4.107461 3.235912 15 C 5.685701 6.719945 4.934953 5.279004 3.690417 16 H 5.908774 6.922635 5.007783 5.155763 4.017200 17 H 5.951372 6.933683 5.402034 5.875026 4.112172 18 H 6.380794 7.435452 5.598341 5.916036 4.296192 19 C 4.085349 4.348938 4.544371 5.228171 4.351883 20 H 4.439237 4.476367 4.978828 5.555050 5.083511 21 H 4.734321 4.992810 5.299187 6.085799 4.881487 22 H 4.382455 4.831687 4.516617 5.076366 4.222043 6 7 8 9 10 6 H 0.000000 7 C 2.242625 0.000000 8 H 2.435479 1.108130 0.000000 9 C 2.148255 2.670243 3.442837 0.000000 10 C 3.412767 1.506318 2.154822 2.929037 0.000000 11 O 3.288701 3.398036 4.335664 1.205702 3.278287 12 O 3.991442 2.431697 2.696155 3.412289 1.207299 13 O 2.318106 3.465636 3.903199 1.379005 3.749772 14 O 4.260357 2.360927 3.232480 3.419184 1.372258 15 C 3.757623 4.771812 5.249237 2.419780 4.747939 16 H 4.215218 5.232575 5.868289 2.616686 5.212789 17 H 4.328767 4.888106 5.353410 2.821656 4.537163 18 H 4.084839 5.421122 5.730343 3.251212 5.548460 19 C 5.387787 3.688141 4.514615 4.078328 2.402266 20 H 6.159115 4.368882 5.214346 4.917152 3.235300 21 H 5.818102 4.057866 4.683260 4.601832 2.585359 22 H 5.259242 3.961602 4.883142 3.592251 2.811608 11 12 13 14 15 11 O 0.000000 12 O 3.777211 0.000000 13 O 2.259991 3.872198 0.000000 14 O 3.326274 2.267363 4.533871 0.000000 15 C 2.695681 4.659729 1.453008 5.397319 0.000000 16 H 2.492954 5.287559 2.103273 5.619230 1.095036 17 H 2.924528 4.217441 2.077449 5.184284 1.094586 18 H 3.713440 5.390080 2.002389 6.332926 1.095221 19 C 3.636626 2.713755 5.098789 1.455295 5.616790 20 H 4.379908 3.687269 6.045252 2.009071 6.579428 21 H 4.297549 2.414471 5.411075 2.112263 5.855943 22 H 2.904839 3.077481 4.585235 2.062573 4.895339 16 17 18 19 20 16 H 0.000000 17 H 1.804218 0.000000 18 H 1.816512 1.813775 0.000000 19 C 5.752431 5.180411 6.630472 0.000000 20 H 6.612373 6.189833 7.616395 1.094264 0.000000 21 H 6.142370 5.255243 6.808387 1.095015 1.815835 22 H 4.897522 4.463725 5.956655 1.097195 1.813871 21 22 21 H 0.000000 22 H 1.812087 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2618775 0.7762359 0.6265946 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5717951313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000430 -0.000116 0.000018 Rot= 1.000000 0.000005 -0.000006 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204068680529 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9949 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=1.52D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=3.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.19D-05 Max=8.49D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.82D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.58D-06 Max=3.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.88D-07 Max=4.60D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.38D-07 Max=7.06D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.92D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.46D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000587060 -0.001122451 -0.001234609 2 1 -0.000070570 -0.000269468 -0.000198511 3 6 -0.000615753 0.001499203 0.000524554 4 1 -0.000058231 0.000256251 0.000160002 5 6 -0.000505821 0.001177565 0.000394018 6 1 -0.000021846 0.000048418 0.000086895 7 6 -0.000592205 -0.000483413 -0.000683044 8 1 0.000040384 -0.000024091 -0.000082628 9 6 0.000079614 0.000838565 0.000030464 10 6 -0.000968144 -0.000646789 -0.000128430 11 8 0.001599334 0.000431976 0.000719319 12 8 0.000034907 -0.000697896 0.000366935 13 8 0.000022012 0.000575682 -0.000128484 14 8 -0.001398538 -0.000589310 -0.000276231 15 6 0.000572068 -0.000152211 0.000002171 16 1 0.000048492 -0.000030412 0.000000894 17 1 0.000091870 0.000005507 0.000004006 18 1 0.000031539 -0.000047578 -0.000002278 19 6 0.001703361 -0.000617362 0.000319468 20 1 0.000183814 0.000052479 0.000083543 21 1 0.000191768 0.000002377 0.000050824 22 1 0.000219004 -0.000207042 -0.000008877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703361 RMS 0.000573792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.009225328 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17702 NET REACTION COORDINATE UP TO THIS POINT = 6.02209 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.633840 1.817335 -0.350888 2 1 0 2.662938 2.016569 -0.536270 3 6 0 0.455419 2.104313 -0.926744 4 1 0 0.116064 2.624073 -1.791190 5 6 0 -0.375772 1.394240 0.140264 6 1 0 -0.932973 2.095807 0.804552 7 6 0 1.018564 0.988053 0.774321 8 1 0 1.172582 1.380385 1.799353 9 6 0 -1.309889 0.306550 -0.325803 10 6 0 1.294011 -0.492792 0.742550 11 8 0 -1.269500 -0.426960 -1.281770 12 8 0 1.013517 -1.304072 1.591483 13 8 0 -2.365352 0.288916 0.561209 14 8 0 1.909672 -0.829036 -0.436585 15 6 0 -3.423271 -0.677646 0.321765 16 1 0 -3.690866 -0.697517 -0.739873 17 1 0 -3.077032 -1.660471 0.656925 18 1 0 -4.240469 -0.299134 0.945018 19 6 0 1.859396 -2.232502 -0.817131 20 1 0 2.676856 -2.322803 -1.539028 21 1 0 2.004847 -2.881527 0.052715 22 1 0 0.882419 -2.402295 -1.286608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064473 0.000000 3 C 1.342625 2.243504 0.000000 4 H 2.242530 2.903524 1.064227 0.000000 5 C 2.111583 3.174705 1.527609 2.341987 0.000000 6 H 2.828625 3.838575 2.219255 2.849108 1.115325 7 C 1.527210 2.340825 2.111112 3.173786 1.584674 8 H 2.242146 2.842714 2.910326 3.943981 2.269399 9 C 3.308873 4.330337 2.590250 3.090568 1.507601 10 C 2.578328 3.131491 3.199177 4.185958 2.590716 11 O 3.785866 4.689421 3.083623 3.389410 2.477438 12 O 3.728376 4.274877 4.274345 5.261009 3.364082 13 O 4.377388 5.428899 3.669662 4.140551 2.314598 14 O 2.662086 2.945303 3.310535 4.120187 3.240211 15 C 5.679064 6.710958 4.933793 5.281365 3.689567 16 H 5.901549 6.912202 5.007679 5.160517 4.017453 17 H 5.941644 6.920375 5.399983 5.877622 4.110352 18 H 6.377016 7.430594 5.597448 5.917039 4.295466 19 C 4.082822 4.333493 4.559729 5.251125 4.366444 20 H 4.431737 4.453747 4.990895 5.576094 5.094601 21 H 4.730734 4.977081 5.312125 6.105663 4.894609 22 H 4.386967 4.822822 4.541073 5.109430 4.246491 6 7 8 9 10 6 H 0.000000 7 C 2.244222 0.000000 8 H 2.436149 1.108303 0.000000 9 C 2.149701 2.663910 3.439778 0.000000 10 C 3.415281 1.506579 2.154151 2.925854 0.000000 11 O 3.290949 3.386002 4.327075 1.205629 3.267077 12 O 3.995906 2.433437 2.697188 3.415890 1.207286 13 O 2.318573 3.461950 3.904009 1.378805 3.746316 14 O 4.263304 2.358428 3.228663 3.415758 1.372028 15 C 3.758552 4.765423 5.247916 2.419580 4.739618 16 H 4.218279 5.226151 5.866726 2.616993 5.204660 17 H 4.327633 4.878767 5.348941 2.820943 4.525132 18 H 4.085952 5.416957 5.731649 3.251175 5.541567 19 C 5.400133 3.689402 4.513386 4.090544 2.403925 20 H 6.168253 4.366152 5.207804 4.927428 3.235244 21 H 5.828371 4.057970 4.680524 4.614606 2.585966 22 H 5.282189 3.969940 4.890401 3.614858 2.816575 11 12 13 14 15 11 O 0.000000 12 O 3.773205 0.000000 13 O 2.260518 3.875026 0.000000 14 O 3.314082 2.267557 4.530038 0.000000 15 C 2.696832 4.657218 1.452848 5.388720 0.000000 16 H 2.495970 5.285295 2.103057 5.610286 1.095024 17 H 2.923569 4.211058 2.077440 5.172453 1.094604 18 H 3.715049 5.388153 2.002293 6.325652 1.095230 19 C 3.642232 2.716416 5.109389 1.455012 5.623276 20 H 4.385672 3.688443 6.054414 2.008803 6.586398 21 H 4.304311 2.416384 5.422999 2.112154 5.864635 22 H 2.921083 3.083292 4.604895 2.062264 4.909200 16 17 18 19 20 16 H 0.000000 17 H 1.804194 0.000000 18 H 1.816488 1.813786 0.000000 19 C 5.759128 5.183472 6.637125 0.000000 20 H 6.620278 6.194200 7.623327 1.094318 0.000000 21 H 6.151361 5.261325 6.816813 1.094998 1.815878 22 H 4.911225 4.472681 5.970547 1.097142 1.813846 21 22 21 H 0.000000 22 H 1.811986 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2608351 0.7771071 0.6264146 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5810136018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000475 -0.000157 0.000057 Rot= 1.000000 0.000014 -0.000005 -0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204306024855 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9949 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=1.52D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=3.12D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.24D-05 Max=8.52D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.60D-06 Max=3.76D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.94D-07 Max=4.48D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.39D-07 Max=7.01D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.93D-08 Max=1.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-09 Max=2.44D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000518105 -0.000875748 -0.001080179 2 1 -0.000068354 -0.000213251 -0.000175980 3 6 -0.000555030 0.001239161 0.000507042 4 1 -0.000057609 0.000208300 0.000143426 5 6 -0.000374618 0.000943889 0.000449571 6 1 -0.000009478 0.000032645 0.000087808 7 6 -0.000377711 -0.000397403 -0.000589934 8 1 0.000051684 -0.000023727 -0.000073396 9 6 0.000046806 0.000735142 0.000083493 10 6 -0.000781012 -0.000543330 -0.000182344 11 8 0.001305167 0.000491420 0.000622898 12 8 -0.000083921 -0.000535349 0.000210864 13 8 -0.000138457 0.000600591 -0.000182290 14 8 -0.001255597 -0.000599285 -0.000357442 15 6 0.000498272 -0.000199901 -0.000010145 16 1 0.000041735 -0.000037318 0.000000401 17 1 0.000090687 0.000005429 0.000004082 18 1 0.000025301 -0.000054710 -0.000003264 19 6 0.001599865 -0.000625248 0.000391442 20 1 0.000169043 0.000038494 0.000087744 21 1 0.000177985 0.000009156 0.000060010 22 1 0.000213345 -0.000198955 0.000006193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599865 RMS 0.000500783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.010270212 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17701 NET REACTION COORDINATE UP TO THIS POINT = 6.19910 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631096 1.812085 -0.357267 2 1 0 2.660683 2.002105 -0.549560 3 6 0 0.451354 2.111886 -0.923686 4 1 0 0.110489 2.640037 -1.782393 5 6 0 -0.377991 1.399801 0.143356 6 1 0 -0.933582 2.098217 0.811729 7 6 0 1.016655 0.985571 0.770697 8 1 0 1.177047 1.378822 1.794580 9 6 0 -1.309675 0.311201 -0.325009 10 6 0 1.289389 -0.496035 0.741139 11 8 0 -1.263684 -0.424477 -1.278978 12 8 0 1.012866 -1.306444 1.592216 13 8 0 -2.366345 0.291938 0.560251 14 8 0 1.903857 -0.831801 -0.438442 15 6 0 -3.420212 -0.679072 0.321638 16 1 0 -3.687853 -0.700636 -0.739942 17 1 0 -3.069949 -1.660322 0.657293 18 1 0 -4.238888 -0.303565 0.944775 19 6 0 1.869720 -2.236772 -0.814272 20 1 0 2.690821 -2.320853 -1.532856 21 1 0 2.018632 -2.881446 0.058211 22 1 0 0.896413 -2.418386 -1.286784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064488 0.000000 3 C 1.342574 2.243470 0.000000 4 H 2.242484 2.903502 1.064194 0.000000 5 C 2.111168 3.174341 1.527566 2.342073 0.000000 6 H 2.833019 3.844618 2.220338 2.848354 1.114984 7 C 1.527404 2.340779 2.111655 3.174376 1.584355 8 H 2.241499 2.843351 2.907402 3.939916 2.268286 9 C 3.301791 4.321264 2.588842 3.092621 1.507465 10 C 2.578890 3.128426 3.205495 4.194396 2.594550 11 O 3.772468 4.671296 3.082325 3.396030 2.476990 12 O 3.729331 4.271885 4.281360 5.270387 3.370080 13 O 4.374040 5.424700 3.667930 4.139596 2.314026 14 O 2.659157 2.935329 3.318211 4.132315 3.244282 15 C 5.672962 6.702611 4.932475 5.282924 3.688985 16 H 5.895034 6.902533 5.007702 5.164707 4.018363 17 H 5.931844 6.907244 5.397094 5.878804 4.107934 18 H 6.374010 7.426523 5.596778 5.917712 4.295376 19 C 4.081549 4.320159 4.575431 5.274033 4.381087 20 H 4.425630 4.433481 5.003547 5.597394 5.105934 21 H 4.727794 4.962931 5.324834 6.124998 4.907151 22 H 4.393250 4.816316 4.566540 5.143049 4.271763 6 7 8 9 10 6 H 0.000000 7 C 2.245682 0.000000 8 H 2.436858 1.108471 0.000000 9 C 2.151057 2.658413 3.437478 0.000000 10 C 3.417122 1.506789 2.153473 2.922916 0.000000 11 O 3.293025 3.374812 4.319238 1.205569 3.256405 12 O 3.998692 2.434798 2.697881 3.418585 1.207295 13 O 2.319202 3.459785 3.906471 1.378625 3.744064 14 O 4.266028 2.356265 3.225134 3.412640 1.371758 15 C 3.759901 4.760093 5.247788 2.419331 4.731789 16 H 4.222236 5.220893 5.866447 2.617578 5.196961 17 H 4.326030 4.869697 5.344792 2.819643 4.512918 18 H 4.087947 5.414140 5.734540 3.251243 5.535374 19 C 5.412441 3.690982 4.512032 4.103670 2.405464 20 H 6.177504 4.363672 5.201051 4.938681 3.234969 21 H 5.837842 4.057760 4.676871 4.627903 2.586189 22 H 5.305878 3.979273 4.898199 3.639022 2.821761 11 12 13 14 15 11 O 0.000000 12 O 3.768859 0.000000 13 O 2.260946 3.877995 0.000000 14 O 3.302383 2.267757 4.527119 0.000000 15 C 2.697667 4.654046 1.452733 5.380220 0.000000 16 H 2.498683 5.282303 2.102876 5.601368 1.095011 17 H 2.922166 4.203414 2.077449 5.160023 1.094623 18 H 3.716388 5.385710 2.002224 6.318674 1.095233 19 C 3.649464 2.718620 5.121322 1.454771 5.630285 20 H 4.393041 3.689259 6.064875 2.008564 6.593885 21 H 4.312583 2.417719 5.436031 2.112081 5.873744 22 H 2.939686 3.088465 4.626336 2.062010 4.923971 16 17 18 19 20 16 H 0.000000 17 H 1.804181 0.000000 18 H 1.816474 1.813795 0.000000 19 C 5.766443 5.186341 6.644293 0.000000 20 H 6.628823 6.198349 7.630791 1.094366 0.000000 21 H 6.160921 5.267229 6.825542 1.094991 1.815928 22 H 4.925971 4.481754 5.985285 1.097078 1.813826 21 22 21 H 0.000000 22 H 1.811853 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2599062 0.7778526 0.6261057 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5817323087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000512 -0.000195 0.000097 Rot= 1.000000 0.000024 -0.000002 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204514953680 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9949 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=1.52D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=3.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.29D-05 Max=8.55D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.63D-06 Max=3.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.00D-07 Max=4.36D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.40D-07 Max=6.95D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.94D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-09 Max=2.41D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000457826 -0.000668972 -0.000938920 2 1 -0.000064286 -0.000166217 -0.000154775 3 6 -0.000502792 0.001028093 0.000481335 4 1 -0.000056360 0.000169601 0.000127682 5 6 -0.000273918 0.000755125 0.000476791 6 1 0.000000026 0.000020599 0.000086062 7 6 -0.000218484 -0.000328309 -0.000514441 8 1 0.000057761 -0.000023721 -0.000065482 9 6 0.000014177 0.000648652 0.000124630 10 6 -0.000621412 -0.000455541 -0.000228514 11 8 0.001041989 0.000529483 0.000540207 12 8 -0.000166037 -0.000413224 0.000072922 13 8 -0.000255855 0.000601311 -0.000205011 14 8 -0.001086956 -0.000606513 -0.000407721 15 6 0.000430039 -0.000225584 -0.000024099 16 1 0.000036688 -0.000040613 -0.000000526 17 1 0.000086703 0.000006108 0.000003287 18 1 0.000019913 -0.000058455 -0.000005117 19 6 0.001492829 -0.000624138 0.000454554 20 1 0.000154279 0.000025461 0.000089833 21 1 0.000163597 0.000015014 0.000066638 22 1 0.000205922 -0.000188161 0.000020667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492829 RMS 0.000441058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 74 Maximum DWI gradient std dev = 0.011303897 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17702 NET REACTION COORDINATE UP TO THIS POINT = 6.37612 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.628384 1.807579 -0.363492 2 1 0 2.658134 1.989491 -0.562685 3 6 0 0.447196 2.119012 -0.920436 4 1 0 0.104466 2.654849 -1.773587 5 6 0 -0.379841 1.404809 0.146939 6 1 0 -0.933586 2.100042 0.819611 7 6 0 1.015515 0.983235 0.767111 8 1 0 1.182436 1.377063 1.789906 9 6 0 -1.309671 0.315828 -0.323884 10 6 0 1.285266 -0.499112 0.739263 11 8 0 -1.258515 -0.421512 -1.276248 12 8 0 1.011768 -1.308516 1.592317 13 8 0 -2.367996 0.295292 0.559122 14 8 0 1.898297 -0.834905 -0.440720 15 6 0 -3.417266 -0.680793 0.321388 16 1 0 -3.684884 -0.704304 -0.740147 17 1 0 -3.062410 -1.660207 0.657647 18 1 0 -4.237630 -0.308711 0.944351 19 6 0 1.880565 -2.241552 -0.810642 20 1 0 2.705272 -2.319796 -1.525811 21 1 0 2.032969 -2.881074 0.065028 22 1 0 0.911120 -2.435577 -1.285973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064497 0.000000 3 C 1.342529 2.243437 0.000000 4 H 2.242445 2.903481 1.064167 0.000000 5 C 2.110861 3.174069 1.527536 2.342130 0.000000 6 H 2.837068 3.850118 2.221414 2.847813 1.114661 7 C 1.527552 2.340749 2.112059 3.174815 1.584095 8 H 2.240835 2.843842 2.904656 3.936146 2.267338 9 C 3.295308 4.312963 2.587262 3.093936 1.507361 10 C 2.579655 3.126176 3.211157 4.201925 2.597757 11 O 3.759808 4.654272 3.080634 3.401332 2.476484 12 O 3.730343 4.269825 4.287262 5.278330 3.374585 13 O 4.371417 5.421323 3.666108 4.137887 2.313802 14 O 2.657356 2.927361 3.325876 4.144002 3.248319 15 C 5.667420 6.694960 4.931034 5.283751 3.688647 16 H 5.889163 6.893613 5.007764 5.168277 4.019775 17 H 5.922146 6.894500 5.393531 5.878751 4.105036 18 H 6.371755 7.423238 5.596326 5.918080 4.295876 19 C 4.081544 4.309040 4.591418 5.296842 4.395719 20 H 4.421074 4.415857 5.016811 5.618956 5.117489 21 H 4.725547 4.950481 5.337291 6.143783 4.919060 22 H 4.401115 4.812114 4.592725 5.176958 4.297486 6 7 8 9 10 6 H 0.000000 7 C 2.247000 0.000000 8 H 2.437565 1.108636 0.000000 9 C 2.152310 2.653713 3.435830 0.000000 10 C 3.418386 1.506948 2.152779 2.920292 0.000000 11 O 3.294911 3.364497 4.312124 1.205522 3.246402 12 O 3.999968 2.435796 2.698241 3.420438 1.207327 13 O 2.320024 3.458999 3.910323 1.378467 3.742973 14 O 4.268713 2.354526 3.221949 3.410117 1.371468 15 C 3.761641 4.755755 5.248674 2.419005 4.724557 16 H 4.226919 5.216643 5.867202 2.618317 5.189716 17 H 4.324072 4.860992 5.340949 2.817838 4.500788 18 H 4.090765 5.412585 5.738808 3.251371 5.529982 19 C 5.424630 3.692813 4.510500 4.117613 2.406800 20 H 6.186861 4.361511 5.194205 4.950849 3.234481 21 H 5.846483 4.057218 4.672295 4.641624 2.586000 22 H 5.329940 3.989277 4.906207 3.664390 2.826918 11 12 13 14 15 11 O 0.000000 12 O 3.764256 0.000000 13 O 2.261269 3.881043 0.000000 14 O 3.291575 2.267924 4.525294 0.000000 15 C 2.698124 4.650338 1.452662 5.372130 0.000000 16 H 2.500928 5.278636 2.102733 5.592730 1.095001 17 H 2.920334 4.194785 2.077473 5.147441 1.094644 18 H 3.717380 5.382904 2.002187 6.312283 1.095228 19 C 3.658300 2.720216 5.134404 1.454583 5.637773 20 H 4.401973 3.689629 6.076485 2.008365 6.601814 21 H 4.322306 2.418346 5.449946 2.112043 5.883198 22 H 2.960383 3.092725 4.649152 2.061825 4.939413 16 17 18 19 20 16 H 0.000000 17 H 1.804176 0.000000 18 H 1.816468 1.813804 0.000000 19 C 5.774282 5.189108 6.651932 0.000000 20 H 6.637859 6.202314 7.638720 1.094408 0.000000 21 H 6.170938 5.273007 6.834521 1.094995 1.815983 22 H 4.941506 4.490857 6.000628 1.097001 1.813811 21 22 21 H 0.000000 22 H 1.811689 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2590976 0.7784530 0.6256536 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5724043921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000539 -0.000227 0.000137 Rot= 1.000000 0.000033 0.000001 -0.000069 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204700523966 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9949 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=1.53D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=3.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.33D-05 Max=8.58D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.65D-06 Max=3.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.06D-07 Max=4.24D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.40D-07 Max=6.89D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.94D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=2.37D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407002 -0.000501632 -0.000814137 2 1 -0.000059301 -0.000128196 -0.000135532 3 6 -0.000457839 0.000861809 0.000451087 4 1 -0.000054424 0.000139347 0.000113555 5 6 -0.000200079 0.000606003 0.000480315 6 1 0.000006897 0.000011620 0.000082324 7 6 -0.000106939 -0.000274888 -0.000455302 8 1 0.000059675 -0.000023822 -0.000058826 9 6 -0.000016483 0.000576155 0.000153086 10 6 -0.000489093 -0.000383702 -0.000264550 11 8 0.000812174 0.000548246 0.000468525 12 8 -0.000218077 -0.000324420 -0.000042342 13 8 -0.000332964 0.000581243 -0.000203066 14 8 -0.000903910 -0.000608752 -0.000429059 15 6 0.000366204 -0.000231077 -0.000037150 16 1 0.000032747 -0.000040750 -0.000001626 17 1 0.000080258 0.000007211 0.000002077 18 1 0.000015307 -0.000058924 -0.000007303 19 6 0.001386606 -0.000613829 0.000504352 20 1 0.000140197 0.000014011 0.000089661 21 1 0.000149345 0.000019705 0.000070400 22 1 0.000196699 -0.000175358 0.000033512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386606 RMS 0.000392085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 15 Maximum DWI gradient std dev = 0.012319265 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17704 NET REACTION COORDINATE UP TO THIS POINT = 6.55316 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.625695 1.803802 -0.369523 2 1 0 2.655338 1.978663 -0.575508 3 6 0 0.442965 2.125744 -0.917046 4 1 0 0.098082 2.668639 -1.764824 5 6 0 -0.381386 1.409303 0.150883 6 1 0 -0.933067 2.101351 0.828021 7 6 0 1.015010 0.981016 0.763536 8 1 0 1.188503 1.375086 1.785323 9 6 0 -1.309907 0.320417 -0.322470 10 6 0 1.281652 -0.502029 0.736933 11 8 0 -1.254072 -0.418121 -1.273601 12 8 0 1.010295 -1.310349 1.591773 13 8 0 -2.370198 0.298867 0.557936 14 8 0 1.893243 -0.838338 -0.443309 15 6 0 -3.414498 -0.682687 0.321005 16 1 0 -3.681955 -0.708293 -0.740514 17 1 0 -3.054699 -1.660084 0.657946 18 1 0 -4.236728 -0.314327 0.943700 19 6 0 1.891826 -2.246776 -0.806255 20 1 0 2.720009 -2.319678 -1.518013 21 1 0 2.047698 -2.880445 0.073069 22 1 0 0.926348 -2.453549 -1.284083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064504 0.000000 3 C 1.342490 2.243406 0.000000 4 H 2.242412 2.903463 1.064146 0.000000 5 C 2.110646 3.173878 1.527519 2.342168 0.000000 6 H 2.840759 3.855073 2.222458 2.847442 1.114360 7 C 1.527657 2.340729 2.112343 3.175127 1.583886 8 H 2.240155 2.844192 2.902087 3.932663 2.266521 9 C 3.289438 4.305458 2.585592 3.094667 1.507278 10 C 2.580594 3.124635 3.216245 4.208653 2.600450 11 O 3.747980 4.638469 3.078687 3.405541 2.475926 12 O 3.731398 4.268591 4.292176 5.285000 3.377787 13 O 4.369459 5.418710 3.664279 4.135631 2.313901 14 O 2.656676 2.921260 3.333694 4.155465 3.252521 15 C 5.662421 6.688006 4.929511 5.283966 3.688514 16 H 5.883826 6.885364 5.007784 5.171225 4.021512 17 H 5.912722 6.882325 5.389503 5.877728 4.101811 18 H 6.370167 7.420671 5.596056 5.918172 4.296873 19 C 4.082736 4.300061 4.607645 5.319556 4.410274 20 H 4.418103 4.400935 5.030692 5.640809 5.129246 21 H 4.723997 4.939718 5.349525 6.162077 4.930359 22 H 4.410276 4.809988 4.619339 5.210945 4.323299 6 7 8 9 10 6 H 0.000000 7 C 2.248180 0.000000 8 H 2.438226 1.108801 0.000000 9 C 2.153454 2.649724 3.434701 0.000000 10 C 3.419190 1.507059 2.152059 2.918035 0.000000 11 O 3.296603 3.355032 4.305668 1.205489 3.237157 12 O 3.999959 2.436463 2.698292 3.421558 1.207381 13 O 2.321043 3.459369 3.915237 1.378332 3.742925 14 O 4.271543 2.353256 3.219115 3.408443 1.371175 15 C 3.763700 4.752293 5.250360 2.418591 4.717994 16 H 4.232114 5.213196 5.868704 2.619087 5.182933 17 H 4.321880 4.852740 5.337415 2.815653 4.489017 18 H 4.094271 5.412127 5.744178 3.251518 5.525441 19 C 5.436642 3.694819 4.508749 4.132265 2.407879 20 H 6.196316 4.359709 5.187371 4.963834 3.233806 21 H 5.854332 4.056362 4.666859 4.655693 2.585422 22 H 5.354019 3.999604 4.914104 3.690586 2.831815 11 12 13 14 15 11 O 0.000000 12 O 3.759494 0.000000 13 O 2.261490 3.884087 0.000000 14 O 3.282006 2.268028 4.524673 0.000000 15 C 2.698185 4.646246 1.452635 5.364748 0.000000 16 H 2.502598 5.274395 2.102630 5.584629 1.094994 17 H 2.918150 4.185513 2.077506 5.135188 1.094664 18 H 3.717987 5.379898 2.002187 6.306737 1.095217 19 C 3.668660 2.721127 5.148414 1.454451 5.645721 20 H 4.412367 3.689531 6.089053 2.008208 6.610137 21 H 4.333387 2.418237 5.464516 2.112038 5.892979 22 H 2.982836 3.095885 4.672906 2.061721 4.955321 16 17 18 19 20 16 H 0.000000 17 H 1.804175 0.000000 18 H 1.816469 1.813811 0.000000 19 C 5.782584 5.191936 6.660020 0.000000 20 H 6.647271 6.206216 7.647069 1.094442 0.000000 21 H 6.181349 5.278808 6.843754 1.095008 1.816041 22 H 4.957604 4.499977 6.016365 1.096914 1.813798 21 22 21 H 0.000000 22 H 1.811498 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2584111 0.7788927 0.6250511 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5518377745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000555 -0.000249 0.000173 Rot= 1.000000 0.000042 0.000006 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204866700154 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.53D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=3.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.38D-05 Max=8.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.68D-06 Max=3.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.11D-07 Max=4.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.41D-07 Max=6.82D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=2.34D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365604 -0.000370524 -0.000707382 2 1 -0.000054238 -0.000098371 -0.000118615 3 6 -0.000418947 0.000732678 0.000419153 4 1 -0.000051886 0.000116098 0.000101423 5 6 -0.000148046 0.000489336 0.000466268 6 1 0.000011530 0.000004974 0.000077277 7 6 -0.000033374 -0.000234711 -0.000409807 8 1 0.000058620 -0.000023820 -0.000053300 9 6 -0.000043501 0.000514237 0.000169506 10 6 -0.000381832 -0.000326551 -0.000289278 11 8 0.000615872 0.000551142 0.000404736 12 8 -0.000248078 -0.000261263 -0.000133204 13 8 -0.000375123 0.000545357 -0.000183629 14 8 -0.000717456 -0.000604288 -0.000425562 15 6 0.000305792 -0.000219581 -0.000047366 16 1 0.000029349 -0.000038375 -0.000002678 17 1 0.000071904 0.000008372 0.000000862 18 1 0.000011328 -0.000056480 -0.000009347 19 6 0.001284720 -0.000594644 0.000538189 20 1 0.000127185 0.000004566 0.000087378 21 1 0.000135854 0.000023112 0.000071365 22 1 0.000185931 -0.000161265 0.000044010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284720 RMS 0.000351318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.013303340 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17706 NET REACTION COORDINATE UP TO THIS POINT = 6.73022 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.623009 1.800687 -0.375353 2 1 0 2.652327 1.969446 -0.587972 3 6 0 0.438672 2.132156 -0.913558 4 1 0 0.091412 2.681593 -1.756116 5 6 0 -0.382696 1.413335 0.155066 6 1 0 -0.932124 2.102206 0.836801 7 6 0 1.014995 0.978877 0.759936 8 1 0 1.195021 1.372889 1.780799 9 6 0 -1.310397 0.324954 -0.320826 10 6 0 1.278527 -0.504808 0.734188 11 8 0 -1.250391 -0.414368 -1.271066 12 8 0 1.008509 -1.312006 1.590614 13 8 0 -2.372827 0.302552 0.556799 14 8 0 1.888906 -0.842073 -0.446082 15 6 0 -3.411975 -0.684622 0.320499 16 1 0 -3.679085 -0.712365 -0.741049 17 1 0 -3.047112 -1.659909 0.658172 18 1 0 -4.236198 -0.320132 0.942805 19 6 0 1.903424 -2.252360 -0.801171 20 1 0 2.734882 -2.320465 -1.509618 21 1 0 2.062713 -2.879607 0.082164 22 1 0 0.941938 -2.471989 -1.281091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064510 0.000000 3 C 1.342457 2.243380 0.000000 4 H 2.242385 2.903447 1.064130 0.000000 5 C 2.110506 3.173756 1.527517 2.342194 0.000000 6 H 2.844105 3.859520 2.223451 2.847197 1.114081 7 C 1.527722 2.340713 2.112530 3.175337 1.583717 8 H 2.239459 2.844415 2.899674 3.929430 2.265796 9 C 3.284148 4.298709 2.583903 3.094975 1.507208 10 C 2.581677 3.123678 3.220870 4.214736 2.602751 11 O 3.737003 4.623894 3.076610 3.408911 2.475327 12 O 3.732491 4.268055 4.296259 5.290604 3.379900 13 O 4.368068 5.416753 3.662503 4.133023 2.314271 14 O 2.657044 2.916776 3.341819 4.166940 3.257056 15 C 5.657917 6.681703 4.927942 5.283696 3.688539 16 H 5.878892 6.877669 5.007693 5.173582 4.023408 17 H 5.903721 6.870859 5.385237 5.876032 4.098421 18 H 6.369122 7.418708 5.595910 5.918000 4.298246 19 C 4.084989 4.293012 4.624080 5.342209 4.424709 20 H 4.416641 4.388574 5.045167 5.662975 5.141180 21 H 4.723114 4.930521 5.361599 6.179987 4.941122 22 H 4.420404 4.809593 4.646128 5.244849 4.348901 6 7 8 9 10 6 H 0.000000 7 C 2.249233 0.000000 8 H 2.438807 1.108970 0.000000 9 C 2.154488 2.646339 3.433964 0.000000 10 C 3.419654 1.507127 2.151305 2.916176 0.000000 11 O 3.298112 3.346352 4.299791 1.205468 3.228722 12 O 3.998891 2.436844 2.698076 3.422070 1.207453 13 O 2.322236 3.460638 3.920884 1.378218 3.743753 14 O 4.274667 2.352457 3.216602 3.407811 1.370892 15 C 3.765985 4.749568 5.252641 2.418092 4.712142 16 H 4.237596 5.210341 5.870682 2.619791 5.176613 17 H 4.319560 4.845024 5.334215 2.813236 4.477856 18 H 4.098276 5.412568 5.750364 3.251647 5.521758 19 C 5.448443 3.696924 4.506754 4.147520 2.408684 20 H 6.205856 4.358273 5.180626 4.977525 3.232994 21 H 5.861483 4.055241 4.660684 4.670062 2.584522 22 H 5.377810 4.009938 4.921616 3.717258 2.836272 11 12 13 14 15 11 O 0.000000 12 O 3.754677 0.000000 13 O 2.261621 3.887030 0.000000 14 O 3.273944 2.268053 4.525296 0.000000 15 C 2.697881 4.641926 1.452645 5.358336 0.000000 16 H 2.503653 5.269702 2.102565 5.577307 1.094990 17 H 2.915740 4.175949 2.077544 5.123720 1.094684 18 H 3.718219 5.376841 2.002221 6.302247 1.095199 19 C 3.680430 2.721355 5.163137 1.454375 5.654150 20 H 4.424084 3.689010 6.102376 2.008091 6.618849 21 H 4.345721 2.417466 5.479546 2.112060 5.903132 22 H 3.006695 3.097851 4.697189 2.061701 4.971552 16 17 18 19 20 16 H 0.000000 17 H 1.804175 0.000000 18 H 1.816477 1.813820 0.000000 19 C 5.791339 5.195045 6.668576 0.000000 20 H 6.657001 6.210242 7.655826 1.094468 0.000000 21 H 6.192161 5.284861 6.853312 1.095031 1.816101 22 H 4.974111 4.509184 6.032354 1.096820 1.813789 21 22 21 H 0.000000 22 H 1.811284 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2578472 0.7791596 0.6242979 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5192884866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000561 -0.000262 0.000204 Rot= 1.000000 0.000049 0.000010 -0.000076 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205016443756 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.53D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.92D-04 Max=3.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.42D-05 Max=8.62D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=1.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.70D-06 Max=3.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.17D-07 Max=4.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.42D-07 Max=6.85D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=2.29D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000332699 -0.000270733 -0.000618375 2 1 -0.000049632 -0.000075525 -0.000104115 3 6 -0.000385014 0.000631733 0.000387271 4 1 -0.000048930 0.000098194 0.000091258 5 6 -0.000112388 0.000397643 0.000440808 6 1 0.000014404 -0.000000009 0.000071503 7 6 0.000012178 -0.000204813 -0.000374629 8 1 0.000055700 -0.000023574 -0.000048748 9 6 -0.000065734 0.000459800 0.000175692 10 6 -0.000296208 -0.000281849 -0.000302758 11 8 0.000451237 0.000542047 0.000346275 12 8 -0.000263813 -0.000216839 -0.000200643 13 8 -0.000389151 0.000498990 -0.000153384 14 8 -0.000536744 -0.000592139 -0.000402485 15 6 0.000248181 -0.000195075 -0.000053694 16 1 0.000026082 -0.000034204 -0.000003528 17 1 0.000062281 0.000009308 -0.000000080 18 1 0.000007799 -0.000051680 -0.000010917 19 6 0.001189433 -0.000567334 0.000555468 20 1 0.000115377 -0.000002694 0.000083329 21 1 0.000123539 0.000025273 0.000069898 22 1 0.000174099 -0.000146520 0.000051854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189433 RMS 0.000316662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 23 Maximum DWI gradient std dev = 0.014234822 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17708 NET REACTION COORDINATE UP TO THIS POINT = 6.90730 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.620299 1.798140 -0.381010 2 1 0 2.649122 1.961608 -0.600091 3 6 0 0.434313 2.138317 -0.910004 4 1 0 0.084507 2.693895 -1.747452 5 6 0 -0.383837 1.416955 0.159389 6 1 0 -0.930853 2.102656 0.845826 7 6 0 1.015342 0.976780 0.756278 8 1 0 1.201811 1.370485 1.776293 9 6 0 -1.311140 0.329421 -0.319012 10 6 0 1.275853 -0.507480 0.731080 11 8 0 -1.247472 -0.410311 -1.268680 12 8 0 1.006451 -1.313545 1.588890 13 8 0 -2.375751 0.306247 0.555798 14 8 0 1.885446 -0.846073 -0.448912 15 6 0 -3.409761 -0.686461 0.319896 16 1 0 -3.676320 -0.716292 -0.741735 17 1 0 -3.039935 -1.659634 0.658327 18 1 0 -4.236047 -0.325843 0.941680 19 6 0 1.915316 -2.258211 -0.795479 20 1 0 2.749791 -2.322059 -1.500799 21 1 0 2.077963 -2.878610 0.092106 22 1 0 0.957772 -2.490615 -1.277035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064517 0.000000 3 C 1.342430 2.243358 0.000000 4 H 2.242364 2.903434 1.064119 0.000000 5 C 2.110425 3.173689 1.527526 2.342214 0.000000 6 H 2.847144 3.863521 2.224385 2.847036 1.113826 7 C 1.527753 2.340697 2.112643 3.175469 1.583582 8 H 2.238745 2.844528 2.897381 3.926393 2.265131 9 C 3.279377 4.292635 2.582244 3.094998 1.507146 10 C 2.582880 3.123184 3.225149 4.220335 2.604774 11 O 3.726839 4.610473 3.074500 3.411669 2.474702 12 O 3.733617 4.268095 4.299670 5.295350 3.381124 13 O 4.367124 5.415316 3.660808 4.130217 2.314851 14 O 2.658341 2.913611 3.350369 4.178631 3.262050 15 C 5.653849 6.675980 4.926350 5.283052 3.688677 16 H 5.874237 6.870402 5.007435 5.175390 4.025321 17 H 5.895270 6.860203 5.380938 5.873936 4.095021 18 H 6.368485 7.417213 5.595809 5.917553 4.299866 19 C 4.088130 4.287601 4.640683 5.364836 4.439000 20 H 4.416528 4.378495 5.060181 5.685452 5.153258 21 H 4.722847 4.922710 5.373580 6.197632 4.951450 22 H 4.431165 4.810532 4.672872 5.278544 4.374052 6 7 8 9 10 6 H 0.000000 7 C 2.250176 0.000000 8 H 2.439282 1.109146 0.000000 9 C 2.155418 2.643452 3.433517 0.000000 10 C 3.419872 1.507159 2.150513 2.914726 0.000000 11 O 3.299452 3.338384 4.294425 1.205457 3.221126 12 O 3.996963 2.436988 2.697648 3.422083 1.207541 13 O 2.323560 3.462560 3.926979 1.378124 3.745275 14 O 4.278187 2.352096 3.214347 3.408345 1.370631 15 C 3.768390 4.747456 5.255351 2.417525 4.707025 16 H 4.243159 5.207900 5.872926 2.620360 5.170764 17 H 4.317199 4.837928 5.331405 2.810741 4.467525 18 H 4.102573 5.413713 5.757118 3.251737 5.518912 19 C 5.460011 3.699063 4.504502 4.163277 2.409223 20 H 6.215455 4.357184 5.174018 4.991806 3.232101 21 H 5.868055 4.053926 4.653916 4.684709 2.583394 22 H 5.401072 4.020013 4.928536 3.744112 2.840164 11 12 13 14 15 11 O 0.000000 12 O 3.749894 0.000000 13 O 2.261678 3.889768 0.000000 14 O 3.267580 2.267995 4.527149 0.000000 15 C 2.697281 4.637511 1.452686 5.353107 0.000000 16 H 2.504116 5.264681 2.102535 5.570981 1.094990 17 H 2.913260 4.166409 2.077581 5.113437 1.094702 18 H 3.718119 5.373846 2.002285 6.298973 1.095176 19 C 3.693492 2.720964 5.178383 1.454350 5.663118 20 H 4.436978 3.688158 6.116270 2.008007 6.627985 21 H 4.359215 2.416181 5.494897 2.112101 5.913757 22 H 3.031640 3.098611 4.721662 2.061768 4.988037 16 17 18 19 20 16 H 0.000000 17 H 1.804176 0.000000 18 H 1.816488 1.813828 0.000000 19 C 5.800586 5.198689 6.677652 0.000000 20 H 6.667051 6.214624 7.665019 1.094486 0.000000 21 H 6.203441 5.291445 6.863317 1.095060 1.816162 22 H 4.990950 4.518608 6.048529 1.096722 1.813784 21 22 21 H 0.000000 22 H 1.811054 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2574091 0.7792438 0.6233991 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4744616978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000559 -0.000266 0.000229 Rot= 1.000000 0.000055 0.000014 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205151946823 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.53D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=2.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.46D-05 Max=8.64D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.72D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.21D-07 Max=4.22D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.42D-07 Max=6.92D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=2.25D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306715 -0.000196795 -0.000545450 2 1 -0.000045701 -0.000058328 -0.000091894 3 6 -0.000355048 0.000550560 0.000356190 4 1 -0.000045753 0.000084087 0.000082756 5 6 -0.000088171 0.000324397 0.000409091 6 1 0.000015995 -0.000003842 0.000065435 7 6 0.000038466 -0.000182336 -0.000346548 8 1 0.000051799 -0.000023018 -0.000044993 9 6 -0.000082754 0.000410491 0.000174044 10 6 -0.000228403 -0.000247012 -0.000306057 11 8 0.000315120 0.000524533 0.000291693 12 8 -0.000271654 -0.000185670 -0.000247601 13 8 -0.000382200 0.000447023 -0.000117717 14 8 -0.000368430 -0.000572028 -0.000365276 15 6 0.000193217 -0.000161736 -0.000055966 16 1 0.000022723 -0.000028913 -0.000004094 17 1 0.000052010 0.000009871 -0.000000634 18 1 0.000004577 -0.000045172 -0.000011854 19 6 0.001101818 -0.000533003 0.000557325 20 1 0.000104762 -0.000007818 0.000077942 21 1 0.000112594 0.000026349 0.000066526 22 1 0.000161750 -0.000131641 0.000057082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101818 RMS 0.000286631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 23 Maximum DWI gradient std dev = 0.015093754 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 7.08440 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.617538 1.796057 -0.386536 2 1 0 2.645730 1.954909 -0.611921 3 6 0 0.429880 2.144269 -0.906415 4 1 0 0.077403 2.705687 -1.738821 5 6 0 -0.384864 1.420200 0.163777 6 1 0 -0.929338 2.102728 0.855000 7 6 0 1.015947 0.974693 0.752538 8 1 0 1.208747 1.367904 1.771766 9 6 0 -1.312124 0.333794 -0.317082 10 6 0 1.273585 -0.510075 0.727676 11 8 0 -1.245298 -0.406002 -1.266479 12 8 0 1.004133 -1.315018 1.586663 13 8 0 -2.378851 0.309866 0.555002 14 8 0 1.882980 -0.850288 -0.451681 15 6 0 -3.407921 -0.688082 0.319228 16 1 0 -3.673721 -0.719873 -0.742538 17 1 0 -3.033425 -1.659219 0.658428 18 1 0 -4.236280 -0.331191 0.940355 19 6 0 1.927484 -2.264229 -0.789284 20 1 0 2.764678 -2.324316 -1.491727 21 1 0 2.093447 -2.877497 0.102673 22 1 0 0.973772 -2.509183 -1.271993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064524 0.000000 3 C 1.342408 2.243341 0.000000 4 H 2.242347 2.903425 1.064111 0.000000 5 C 2.110385 3.173661 1.527544 2.342231 0.000000 6 H 2.849919 3.867147 2.225260 2.846928 1.113592 7 C 1.527757 2.340677 2.112701 3.175544 1.583473 8 H 2.238011 2.844549 2.895174 3.923497 2.264500 9 C 3.275051 4.287139 2.580641 3.094835 1.507089 10 C 2.584186 3.123051 3.229185 4.225588 2.606607 11 O 3.717418 4.598092 3.072417 3.413979 2.474064 12 O 3.734778 4.268611 4.302542 5.299410 3.381617 13 O 4.366507 5.414268 3.659199 4.127319 2.315574 14 O 2.660422 2.911459 3.359413 4.190680 3.267571 15 C 5.650158 6.670767 4.924746 5.282113 3.688888 16 H 5.869759 6.863453 5.006966 5.176676 4.027146 17 H 5.887473 6.850438 5.376776 5.871665 4.091745 18 H 6.368125 7.416056 5.595669 5.916796 4.301611 19 C 4.091968 4.283511 4.657403 5.387439 4.453123 20 H 4.417561 4.370352 5.075640 5.708190 5.165434 21 H 4.723126 4.916077 5.385522 6.215101 4.961447 22 H 4.442247 4.812407 4.699370 5.311900 4.398566 6 7 8 9 10 6 H 0.000000 7 C 2.251020 0.000000 8 H 2.439638 1.109330 0.000000 9 C 2.156254 2.640976 3.433288 0.000000 10 C 3.419916 1.507161 2.149682 2.913680 0.000000 11 O 3.300641 3.331063 4.289524 1.205454 3.214383 12 O 3.994324 2.436941 2.697072 3.421678 1.207641 13 O 2.324960 3.464919 3.933297 1.378045 3.747321 14 O 4.282155 2.352115 3.212270 3.410112 1.370398 15 C 3.770815 4.745859 5.258381 2.416916 4.702661 16 H 4.248629 5.205746 5.875290 2.620757 5.165403 17 H 4.314865 4.831537 5.329073 2.808308 4.458213 18 H 4.106959 5.415394 5.764243 3.251775 5.516870 19 C 5.471328 3.701181 4.501995 4.179446 2.409525 20 H 6.225078 4.356403 5.167571 5.006561 3.231188 21 H 5.874169 4.052493 4.646719 4.699628 2.582148 22 H 5.423620 4.029628 4.934722 3.770902 2.843413 11 12 13 14 15 11 O 0.000000 12 O 3.745220 0.000000 13 O 2.261681 3.892192 0.000000 14 O 3.263037 2.267861 4.530185 0.000000 15 C 2.696475 4.633105 1.452747 5.349228 0.000000 16 H 2.504050 5.259439 2.102537 5.565836 1.094993 17 H 2.910879 4.157159 2.077609 5.104679 1.094719 18 H 3.717754 5.370993 2.002372 6.297029 1.095148 19 C 3.707732 2.720056 5.193997 1.454369 5.672706 20 H 4.450906 3.687097 6.130571 2.007946 6.637604 21 H 4.373795 2.414575 5.510475 2.112151 5.924988 22 H 3.057397 3.098204 4.746054 2.061918 5.004760 16 17 18 19 20 16 H 0.000000 17 H 1.804177 0.000000 18 H 1.816502 1.813837 0.000000 19 C 5.810398 5.203127 6.687323 0.000000 20 H 6.677462 6.219607 7.674698 1.094499 0.000000 21 H 6.215299 5.298856 6.873924 1.095093 1.816225 22 H 5.008108 4.528420 6.064881 1.096621 1.813781 21 22 21 H 0.000000 22 H 1.810810 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2571057 0.7791366 0.6223641 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4174779746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000550 -0.000262 0.000249 Rot= 1.000000 0.000060 0.000017 -0.000076 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205274887702 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.53D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=2.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.50D-05 Max=8.65D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.96D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.74D-06 Max=3.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.25D-07 Max=4.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.43D-07 Max=6.99D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=2.20D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000285810 -0.000143499 -0.000486133 2 1 -0.000042439 -0.000045537 -0.000081675 3 6 -0.000328129 0.000482386 0.000326033 4 1 -0.000042508 0.000072542 0.000075500 5 6 -0.000071471 0.000264561 0.000374844 6 1 0.000016706 -0.000006857 0.000059351 7 6 0.000052304 -0.000164885 -0.000322914 8 1 0.000047528 -0.000022146 -0.000041858 9 6 -0.000094691 0.000364883 0.000167056 10 6 -0.000174918 -0.000219602 -0.000300900 11 8 0.000203779 0.000501444 0.000240728 12 8 -0.000276101 -0.000163785 -0.000278042 13 8 -0.000360916 0.000393442 -0.000080513 14 8 -0.000216686 -0.000544289 -0.000318976 15 6 0.000141175 -0.000123421 -0.000054645 16 1 0.000019215 -0.000023077 -0.000004366 17 1 0.000041637 0.000010033 -0.000000806 18 1 0.000001576 -0.000037622 -0.000012147 19 6 0.001022080 -0.000493049 0.000546043 20 1 0.000095265 -0.000011024 0.000071648 21 1 0.000103040 0.000026548 0.000061823 22 1 0.000149365 -0.000117046 0.000059950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022080 RMS 0.000260284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.015863417 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 7.26150 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.614709 1.794331 -0.391980 2 1 0 2.642158 1.949121 -0.623536 3 6 0 0.425367 2.150025 -0.902819 4 1 0 0.070121 2.717049 -1.730226 5 6 0 -0.385813 1.423095 0.168175 6 1 0 -0.927643 2.102443 0.864247 7 6 0 1.016733 0.972593 0.748703 8 1 0 1.215749 1.365184 1.767184 9 6 0 -1.313332 0.338046 -0.315082 10 6 0 1.271680 -0.512620 0.724043 11 8 0 -1.243840 -0.401484 -1.264499 12 8 0 1.001546 -1.316468 1.583990 13 8 0 -2.382024 0.313346 0.554463 14 8 0 1.881588 -0.854657 -0.454283 15 6 0 -3.406513 -0.689377 0.318534 16 1 0 -3.671361 -0.722940 -0.743422 17 1 0 -3.027800 -1.658626 0.658499 18 1 0 -4.236901 -0.335939 0.938876 19 6 0 1.939928 -2.270313 -0.782698 20 1 0 2.779515 -2.327068 -1.482569 21 1 0 2.109187 -2.876302 0.113647 22 1 0 0.989888 -2.527477 -1.266068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064532 0.000000 3 C 1.342390 2.243329 0.000000 4 H 2.242335 2.903420 1.064105 0.000000 5 C 2.110374 3.173660 1.527570 2.342247 0.000000 6 H 2.852472 3.870463 2.226078 2.846852 1.113378 7 C 1.527739 2.340652 2.112720 3.175578 1.583383 8 H 2.237258 2.844497 2.893025 3.920699 2.263887 9 C 3.271101 4.282126 2.579104 3.094549 1.507037 10 C 2.585575 3.123194 3.233049 4.230596 2.608307 11 O 3.708665 4.586628 3.070385 3.415940 2.473429 12 O 3.735973 4.269525 4.304971 5.302909 3.381494 13 O 4.366114 5.413487 3.657664 4.124392 2.316381 14 O 2.663127 2.910031 3.368958 4.203157 3.273639 15 C 5.646796 6.666002 4.923130 5.280923 3.689143 16 H 5.865382 6.856734 5.006248 5.177451 4.028809 17 H 5.880418 6.841628 5.372886 5.869383 4.088706 18 H 6.367933 7.415125 5.595409 5.915681 4.303377 19 C 4.096311 4.280430 4.674154 5.409970 4.467045 20 H 4.419512 4.363782 5.091413 5.731079 5.177642 21 H 4.723874 4.910418 5.397446 6.232435 4.971198 22 H 4.453365 4.814849 4.725428 5.344762 4.422288 6 7 8 9 10 6 H 0.000000 7 C 2.251779 0.000000 8 H 2.439872 1.109521 0.000000 9 C 2.157004 2.638843 3.433234 0.000000 10 C 3.419829 1.507137 2.148817 2.913023 0.000000 11 O 3.301694 3.324344 4.285066 1.205456 3.208503 12 O 3.991084 2.436747 2.696423 3.420900 1.207747 13 O 2.326383 3.467548 3.939673 1.377978 3.749738 14 O 4.286577 2.352444 3.210288 3.413126 1.370194 15 C 3.773176 4.744712 5.261664 2.416294 4.699061 16 H 4.253866 5.203796 5.877690 2.620967 5.160556 17 H 4.312613 4.825940 5.327318 2.806058 4.450074 18 H 4.111260 5.417480 5.771594 3.251757 5.515599 19 C 5.482370 3.703231 4.499241 4.195939 2.409629 20 H 6.234672 4.355886 5.161296 5.021678 3.230314 21 H 5.879935 4.051018 4.639247 4.714815 2.580891 22 H 5.445303 4.038628 4.940085 3.797423 2.845980 11 12 13 14 15 11 O 0.000000 12 O 3.740701 0.000000 13 O 2.261651 3.894197 0.000000 14 O 3.260386 2.267664 4.534334 0.000000 15 C 2.695557 4.628781 1.452822 5.346829 0.000000 16 H 2.503539 5.254063 2.102566 5.562031 1.094998 17 H 2.908752 4.148402 2.077624 5.097719 1.094734 18 H 3.717199 5.368328 2.002476 6.296496 1.095119 19 C 3.723041 2.718748 5.209853 1.454422 5.683001 20 H 4.465738 3.685956 6.145142 2.007894 6.647778 21 H 4.389397 2.412853 5.526224 2.112202 5.936966 22 H 3.083731 3.096693 4.770158 2.062147 5.021745 16 17 18 19 20 16 H 0.000000 17 H 1.804178 0.000000 18 H 1.816516 1.813846 0.000000 19 C 5.820864 5.208602 6.697674 0.000000 20 H 6.688300 6.225423 7.684925 1.094508 0.000000 21 H 6.227862 5.307376 6.885294 1.095128 1.816289 22 H 5.025610 4.538797 6.081442 1.096519 1.813780 21 22 21 H 0.000000 22 H 1.810558 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2569523 0.7788309 0.6212051 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.3488447897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000536 -0.000250 0.000262 Rot= 1.000000 0.000063 0.000019 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205386638466 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.53D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=2.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.54D-05 Max=8.66D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.76D-06 Max=3.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.29D-07 Max=4.35D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.43D-07 Max=7.04D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=2.15D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268200 -0.000106259 -0.000437690 2 1 -0.000039715 -0.000036103 -0.000073105 3 6 -0.000303408 0.000422455 0.000296622 4 1 -0.000039296 0.000062679 0.000069080 5 6 -0.000059451 0.000214681 0.000340431 6 1 0.000016843 -0.000009226 0.000053422 7 6 0.000058508 -0.000150707 -0.000301770 8 1 0.000043264 -0.000020998 -0.000039169 9 6 -0.000102188 0.000322317 0.000157013 10 6 -0.000132868 -0.000197691 -0.000289193 11 8 0.000113488 0.000474767 0.000193967 12 8 -0.000279861 -0.000148365 -0.000296258 13 8 -0.000330957 0.000341278 -0.000044375 14 8 -0.000083665 -0.000509769 -0.000267939 15 6 0.000092664 -0.000083419 -0.000050537 16 1 0.000015618 -0.000017149 -0.000004375 17 1 0.000031617 0.000009856 -0.000000679 18 1 -0.000001223 -0.000029646 -0.000011883 19 6 0.000949928 -0.000449104 0.000524441 20 1 0.000086801 -0.000012629 0.000064843 21 1 0.000094792 0.000026093 0.000056335 22 1 0.000137309 -0.000103062 0.000060817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949928 RMS 0.000237070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.016528355 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 7.43861 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611801 1.792864 -0.397384 2 1 0 2.638413 1.944043 -0.635000 3 6 0 0.420776 2.155568 -0.899253 4 1 0 0.062688 2.727994 -1.721695 5 6 0 -0.386709 1.425650 0.172543 6 1 0 -0.925818 2.101817 0.873495 7 6 0 1.017647 0.970467 0.744776 8 1 0 1.222761 1.362370 1.762526 9 6 0 -1.314740 0.342145 -0.313044 10 6 0 1.270095 -0.515131 0.720250 11 8 0 -1.243069 -0.396799 -1.262763 12 8 0 0.998662 -1.317932 1.580920 13 8 0 -2.385187 0.316638 0.554220 14 8 0 1.881316 -0.859109 -0.456629 15 6 0 -3.405591 -0.690256 0.317850 16 1 0 -3.669312 -0.725356 -0.744345 17 1 0 -3.023240 -1.657829 0.658564 18 1 0 -4.237913 -0.339894 0.937290 19 6 0 1.952650 -2.276357 -0.775831 20 1 0 2.794289 -2.330139 -1.473477 21 1 0 2.125217 -2.875044 0.124822 22 1 0 1.006087 -2.545308 -1.259379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064542 0.000000 3 C 1.342374 2.243321 0.000000 4 H 2.242325 2.903420 1.064100 0.000000 5 C 2.110380 3.173676 1.527599 2.342263 0.000000 6 H 2.854837 3.873525 2.226845 2.846797 1.113182 7 C 1.527707 2.340623 2.112712 3.175584 1.583306 8 H 2.236490 2.844389 2.890919 3.917971 2.263282 9 C 3.267468 4.277518 2.577627 3.094169 1.506990 10 C 2.587028 3.123545 3.236784 4.235421 2.609907 11 O 3.700512 4.575974 3.068403 3.417594 2.472807 12 O 3.737202 4.270781 4.307019 5.305924 3.380831 13 O 4.365858 5.412879 3.656183 4.121471 2.317219 14 O 2.666292 2.909068 3.378960 4.216054 3.280231 15 C 5.643728 6.661640 4.921497 5.279501 3.689420 16 H 5.861056 6.850186 5.005251 5.177708 4.030260 17 H 5.874174 6.833821 5.369361 5.867199 4.085995 18 H 6.367823 7.414332 5.594962 5.914161 4.305085 19 C 4.100971 4.278070 4.690824 5.432324 4.480722 20 H 4.422150 4.358437 5.107335 5.753952 5.189805 21 H 4.725004 4.905538 5.409336 6.249615 4.980765 22 H 4.464265 4.817532 4.750844 5.376937 4.445085 6 7 8 9 10 6 H 0.000000 7 C 2.252460 0.000000 8 H 2.439989 1.109718 0.000000 9 C 2.157679 2.637006 3.433331 0.000000 10 C 3.419639 1.507094 2.147927 2.912729 0.000000 11 O 3.302624 3.318202 4.281047 1.205463 3.203488 12 O 3.987324 2.436445 2.695778 3.419764 1.207857 13 O 2.327780 3.470315 3.945992 1.377917 3.752399 14 O 4.291423 2.353008 3.208320 3.417368 1.370020 15 C 3.775406 4.743975 5.265169 2.415685 4.696236 16 H 4.258764 5.202007 5.880083 2.620990 5.156256 17 H 4.310488 4.821218 5.326243 2.804084 4.443230 18 H 4.115336 5.419872 5.779072 3.251684 5.515067 19 C 5.493110 3.705177 4.496257 4.212667 2.409576 20 H 6.244174 4.355583 5.155196 5.037046 3.229529 21 H 5.885445 4.049569 4.631650 4.730258 2.579720 22 H 5.466002 4.046905 4.944574 3.823503 2.847850 11 12 13 14 15 11 O 0.000000 12 O 3.736358 0.000000 13 O 2.261605 3.895686 0.000000 14 O 3.259657 2.267422 4.539521 0.000000 15 C 2.694616 4.624583 1.452904 5.346000 0.000000 16 H 2.502671 5.248617 2.102617 5.559689 1.095006 17 H 2.907009 4.140286 2.077623 5.092768 1.094748 18 H 3.716525 5.365868 2.002590 6.297425 1.095089 19 C 3.739313 2.717157 5.225849 1.454500 5.694085 20 H 4.481346 3.684858 6.159867 2.007842 6.658572 21 H 4.405955 2.411212 5.542109 2.112242 5.949823 22 H 3.110434 3.094156 4.793810 2.062450 5.039024 16 17 18 19 20 16 H 0.000000 17 H 1.804180 0.000000 18 H 1.816531 1.813855 0.000000 19 C 5.832071 5.215319 6.708781 0.000000 20 H 6.699635 6.232275 7.695761 1.094513 0.000000 21 H 6.241248 5.317246 6.897573 1.095163 1.816354 22 H 5.043494 4.549901 6.098257 1.096420 1.813782 21 22 21 H 0.000000 22 H 1.810302 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2569701 0.7783220 0.6199363 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2694394234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000519 -0.000232 0.000270 Rot= 1.000000 0.000065 0.000020 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205488404160 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.53D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=2.82D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.57D-05 Max=8.67D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.80D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.78D-06 Max=3.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.32D-07 Max=4.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.43D-07 Max=7.08D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=2.10D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252388 -0.000081247 -0.000397482 2 1 -0.000037361 -0.000029180 -0.000065826 3 6 -0.000280173 0.000367872 0.000267771 4 1 -0.000036166 0.000053955 0.000063151 5 6 -0.000050256 0.000172544 0.000307165 6 1 0.000016613 -0.000011018 0.000047745 7 6 0.000060196 -0.000138622 -0.000281853 8 1 0.000039200 -0.000019648 -0.000036771 9 6 -0.000106015 0.000282625 0.000145598 10 6 -0.000099983 -0.000179786 -0.000273005 11 8 0.000040869 0.000445838 0.000152525 12 8 -0.000284250 -0.000137571 -0.000306143 13 8 -0.000296919 0.000292728 -0.000010899 14 8 0.000029943 -0.000469744 -0.000215664 15 6 0.000048431 -0.000044339 -0.000044500 16 1 0.000012057 -0.000011466 -0.000004172 17 1 0.000022302 0.000009454 -0.000000367 18 1 -0.000003785 -0.000021769 -0.000011195 19 6 0.000884862 -0.000402871 0.000495442 20 1 0.000079286 -0.000012981 0.000057880 21 1 0.000087704 0.000025178 0.000050529 22 1 0.000125832 -0.000089952 0.000060071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884862 RMS 0.000216676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 23 Maximum DWI gradient std dev = 0.017063595 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 7.61572 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.608819 1.791568 -0.402776 2 1 0 2.634516 1.939508 -0.646353 3 6 0 0.416122 2.160855 -0.895760 4 1 0 0.055141 2.738478 -1.713284 5 6 0 -0.387561 1.427871 0.176845 6 1 0 -0.923894 2.100874 0.882671 7 6 0 1.018651 0.968309 0.740773 8 1 0 1.229742 1.359509 1.757790 9 6 0 -1.316326 0.346059 -0.310987 10 6 0 1.268791 -0.517620 0.716359 11 8 0 -1.242950 -0.391995 -1.261281 12 8 0 0.995444 -1.319444 1.577487 13 8 0 -2.388276 0.319713 0.554301 14 8 0 1.882183 -0.863564 -0.458646 15 6 0 -3.405192 -0.690654 0.317211 16 1 0 -3.667640 -0.727019 -0.745267 17 1 0 -3.019872 -1.656808 0.658645 18 1 0 -4.239316 -0.342908 0.935649 19 6 0 1.965653 -2.282256 -0.768793 20 1 0 2.808995 -2.333352 -1.464589 21 1 0 2.141565 -2.873730 0.136009 22 1 0 1.022340 -2.562504 -1.252058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064552 0.000000 3 C 1.342361 2.243317 0.000000 4 H 2.242318 2.903424 1.064097 0.000000 5 C 2.110396 3.173702 1.527630 2.342278 0.000000 6 H 2.857041 3.876369 2.227568 2.846758 1.113003 7 C 1.527664 2.340591 2.112687 3.175570 1.583239 8 H 2.235715 2.844239 2.888851 3.915303 2.262682 9 C 3.264107 4.273255 2.576203 3.093708 1.506951 10 C 2.588519 3.124047 3.240401 4.240081 2.611420 11 O 3.692908 4.566048 3.066459 3.418949 2.472207 12 O 3.738457 4.272328 4.308717 5.308491 3.379680 13 O 4.365676 5.412370 3.654740 4.118574 2.318048 14 O 2.669752 2.908342 3.389324 4.229292 3.287289 15 C 5.640932 6.657649 4.919842 5.277856 3.689708 16 H 5.856757 6.843780 5.003956 5.177434 4.031471 17 H 5.868790 6.827051 5.366263 5.865176 4.083679 18 H 6.367735 7.413618 5.594282 5.912203 4.306675 19 C 4.105769 4.276174 4.707271 5.454346 4.494095 20 H 4.425249 4.353997 5.123212 5.776593 5.201834 21 H 4.726427 4.901261 5.421139 6.266573 4.990182 22 H 4.474727 4.820177 4.775413 5.408199 4.466842 6 7 8 9 10 6 H 0.000000 7 C 2.253069 0.000000 8 H 2.440002 1.109919 0.000000 9 C 2.158286 2.635434 3.433567 0.000000 10 C 3.419363 1.507035 2.147026 2.912767 0.000000 11 O 3.303441 3.312625 4.277472 1.205473 3.199325 12 O 3.983115 2.436071 2.695217 3.418261 1.207966 13 O 2.329115 3.473125 3.952166 1.377859 3.755201 14 O 4.296638 2.353732 3.206295 3.422784 1.369877 15 C 3.777461 4.743622 5.268876 2.415112 4.694186 16 H 4.263250 5.200363 5.882453 2.620834 5.152529 17 H 4.308536 4.817432 5.325928 2.802451 4.437760 18 H 4.119089 5.422498 5.786600 3.251561 5.515238 19 C 5.503512 3.706990 4.493066 4.229540 2.409405 20 H 6.253515 4.355447 5.149271 5.052555 3.228876 21 H 5.890775 4.048203 4.624058 4.745930 2.578720 22 H 5.485617 4.054385 4.948171 3.848988 2.849027 11 12 13 14 15 11 O 0.000000 12 O 3.732180 0.000000 13 O 2.261557 3.896577 0.000000 14 O 3.260837 2.267150 4.545661 0.000000 15 C 2.693719 4.620527 1.452987 5.346793 0.000000 16 H 2.501526 5.243139 2.102688 5.558897 1.095016 17 H 2.905739 4.132899 2.077604 5.089963 1.094761 18 H 3.715793 5.363608 2.002708 6.299833 1.095060 19 C 3.756430 2.715389 5.241901 1.454594 5.706013 20 H 4.497606 3.683911 6.174650 2.007779 6.670037 21 H 4.423389 2.409825 5.558103 2.112264 5.963654 22 H 3.137313 3.090671 4.816888 2.062821 5.056626 16 17 18 19 20 16 H 0.000000 17 H 1.804184 0.000000 18 H 1.816545 1.813865 0.000000 19 C 5.844084 5.223431 6.720702 0.000000 20 H 6.711523 6.240315 7.707250 1.094518 0.000000 21 H 6.255548 5.328647 6.910870 1.095195 1.816421 22 H 5.061794 4.561858 6.115365 1.096323 1.813785 21 22 21 H 0.000000 22 H 1.810043 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2571835 0.7776092 0.6185735 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1804919185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000500 -0.000210 0.000273 Rot= 1.000000 0.000066 0.000021 -0.000067 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205581299894 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.53D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=2.81D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.60D-05 Max=8.67D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.80D-06 Max=3.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.35D-07 Max=4.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.43D-07 Max=7.12D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=2.05D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237239 -0.000065317 -0.000363212 2 1 -0.000035208 -0.000024117 -0.000059525 3 6 -0.000257936 0.000317243 0.000239410 4 1 -0.000033146 0.000046094 0.000057466 5 6 -0.000042796 0.000136828 0.000275664 6 1 0.000016144 -0.000012247 0.000042389 7 6 0.000059245 -0.000127950 -0.000262455 8 1 0.000035411 -0.000018183 -0.000034535 9 6 -0.000107071 0.000245968 0.000134064 10 6 -0.000074525 -0.000164894 -0.000254213 11 8 -0.000016917 0.000415427 0.000117446 12 8 -0.000289611 -0.000130125 -0.000310996 13 8 -0.000262266 0.000249255 0.000018895 14 8 0.000124447 -0.000425820 -0.000164828 15 6 0.000009207 -0.000008081 -0.000037251 16 1 0.000008666 -0.000006257 -0.000003802 17 1 0.000013948 0.000008967 0.000000026 18 1 -0.000006036 -0.000014401 -0.000010215 19 6 0.000826323 -0.000356026 0.000461752 20 1 0.000072643 -0.000012420 0.000051058 21 1 0.000081613 0.000023961 0.000044775 22 1 0.000115103 -0.000077907 0.000058088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826323 RMS 0.000198896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 23 Maximum DWI gradient std dev = 0.017435760 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 7.79282 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605779 1.790365 -0.408167 2 1 0 2.630497 1.935378 -0.657602 3 6 0 0.411435 2.165829 -0.892388 4 1 0 0.047535 2.748423 -1.705072 5 6 0 -0.388375 1.429764 0.181048 6 1 0 -0.921898 2.099653 0.891692 7 6 0 1.019714 0.966125 0.736721 8 1 0 1.236652 1.356642 1.752989 9 6 0 -1.318065 0.349759 -0.308923 10 6 0 1.267728 -0.520090 0.712425 11 8 0 -1.243447 -0.387126 -1.260044 12 8 0 0.991854 -1.321033 1.573714 13 8 0 -2.391246 0.322559 0.554718 14 8 0 1.884179 -0.867938 -0.460281 15 6 0 -3.405340 -0.690527 0.316648 16 1 0 -3.666399 -0.727863 -0.746150 17 1 0 -3.017766 -1.655552 0.658759 18 1 0 -4.241102 -0.344891 0.934007 19 6 0 1.978929 -2.287911 -0.761688 20 1 0 2.823626 -2.336542 -1.456020 21 1 0 2.158238 -2.872358 0.147038 22 1 0 1.038623 -2.578917 -1.244245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064563 0.000000 3 C 1.342349 2.243316 0.000000 4 H 2.242312 2.903434 1.064093 0.000000 5 C 2.110417 3.173731 1.527663 2.342292 0.000000 6 H 2.859099 3.879022 2.228250 2.846732 1.112840 7 C 1.527617 2.340558 2.112650 3.175543 1.583176 8 H 2.234942 2.844062 2.886830 3.912703 2.262092 9 C 3.260991 4.269299 2.574823 3.093168 1.506920 10 C 2.590020 3.124650 3.243890 4.244566 2.612847 11 O 3.685817 4.556797 3.064537 3.419993 2.471636 12 O 3.739726 4.274124 4.310075 5.310617 3.378081 13 O 4.365526 5.411914 3.653325 4.115717 2.318841 14 O 2.673350 2.907664 3.399917 4.242739 3.294729 15 C 5.638395 6.654011 4.918161 5.275991 3.689999 16 H 5.852484 6.837514 5.002357 5.176621 4.032430 17 H 5.864286 6.821325 5.363622 5.863342 4.081799 18 H 6.367634 7.412942 5.593347 5.909800 4.308114 19 C 4.110541 4.274522 4.723337 5.475848 4.507104 20 H 4.428601 4.350180 5.138841 5.798757 5.213637 21 H 4.728049 4.897428 5.432776 6.283197 4.999465 22 H 4.484564 4.822559 4.798936 5.438306 4.487461 6 7 8 9 10 6 H 0.000000 7 C 2.253610 0.000000 8 H 2.439926 1.110121 0.000000 9 C 2.158832 2.634101 3.433931 0.000000 10 C 3.419013 1.506962 2.146128 2.913094 0.000000 11 O 3.304153 3.307605 4.274341 1.205486 3.195984 12 O 3.978529 2.435657 2.694812 3.416372 1.208071 13 O 2.330364 3.475910 3.958135 1.377800 3.758061 14 O 4.302150 2.354549 3.204156 3.429295 1.369762 15 C 3.779320 4.743633 5.272767 2.414591 4.692893 16 H 4.267277 5.198861 5.884791 2.620516 5.149390 17 H 4.306796 4.814615 5.326419 2.801190 4.433691 18 H 4.122463 5.425299 5.794112 3.251393 5.516067 19 C 5.513545 3.708648 4.489693 4.246465 2.409150 20 H 6.262630 4.355436 5.143524 5.068101 3.228385 21 H 5.895986 4.046964 4.616584 4.761788 2.577952 22 H 5.504079 4.061023 4.950885 3.873751 2.849529 11 12 13 14 15 11 O 0.000000 12 O 3.728128 0.000000 13 O 2.261517 3.896809 0.000000 14 O 3.263870 2.266864 4.552666 0.000000 15 C 2.692914 4.616608 1.453068 5.349215 0.000000 16 H 2.500177 5.237646 2.102774 5.559699 1.095027 17 H 2.904982 4.126270 2.077566 5.089367 1.094773 18 H 3.715047 5.361521 2.002827 6.303704 1.095032 19 C 3.774262 2.713535 5.257938 1.454697 5.718810 20 H 4.514390 3.683197 6.189409 2.007699 6.682195 21 H 4.441590 2.408831 5.574183 2.112260 5.978508 22 H 3.164181 3.086317 4.839301 2.063253 5.074564 16 17 18 19 20 16 H 0.000000 17 H 1.804190 0.000000 18 H 1.816557 1.813876 0.000000 19 C 5.856938 5.233022 6.733461 0.000000 20 H 6.724001 6.249633 7.719410 1.094521 0.000000 21 H 6.270809 5.341676 6.925241 1.095223 1.816490 22 H 5.080524 4.574748 6.132793 1.096231 1.813790 21 22 21 H 0.000000 22 H 1.809784 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2576168 0.7766970 0.6171335 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0835464252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000480 -0.000184 0.000270 Rot= 1.000000 0.000067 0.000020 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205666380509 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.53D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=2.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.62D-05 Max=8.66D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.81D-06 Max=3.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.38D-07 Max=4.52D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.44D-07 Max=7.14D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=2.00D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222030 -0.000055934 -0.000333058 2 1 -0.000033117 -0.000020411 -0.000053942 3 6 -0.000236471 0.000270203 0.000211673 4 1 -0.000030256 0.000038999 0.000051888 5 6 -0.000036493 0.000106728 0.000246161 6 1 0.000015506 -0.000012917 0.000037406 7 6 0.000056719 -0.000118370 -0.000243311 8 1 0.000031914 -0.000016692 -0.000032364 9 6 -0.000106166 0.000212585 0.000123158 10 6 -0.000055166 -0.000152390 -0.000234413 11 8 -0.000062173 0.000383992 0.000089419 12 8 -0.000295712 -0.000125111 -0.000313324 13 8 -0.000229471 0.000211740 0.000044384 14 8 0.000200858 -0.000379793 -0.000117345 15 6 -0.000024452 0.000024128 -0.000029280 16 1 0.000005554 -0.000001672 -0.000003295 17 1 0.000006715 0.000008534 0.000000420 18 1 -0.000007900 -0.000007826 -0.000009053 19 6 0.000773761 -0.000310074 0.000425712 20 1 0.000066795 -0.000011239 0.000044619 21 1 0.000076354 0.000022570 0.000039338 22 1 0.000105231 -0.000067052 0.000055209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773761 RMS 0.000183541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 11 Maximum DWI gradient std dev = 0.017605229 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 7.96992 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.602707 1.789194 -0.413548 2 1 0 2.626398 1.931542 -0.668717 3 6 0 0.406757 2.170431 -0.889187 4 1 0 0.039945 2.757736 -1.697153 5 6 0 -0.389149 1.431339 0.185117 6 1 0 -0.919848 2.098204 0.900469 7 6 0 1.020809 0.963921 0.732656 8 1 0 1.243445 1.353803 1.748152 9 6 0 -1.319936 0.353223 -0.306859 10 6 0 1.266865 -0.522538 0.708494 11 8 0 -1.244514 -0.382255 -1.259022 12 8 0 0.987858 -1.322726 1.569614 13 8 0 -2.394072 0.325183 0.555472 14 8 0 1.887262 -0.872150 -0.461500 15 6 0 -3.406035 -0.689857 0.316190 16 1 0 -3.665625 -0.727865 -0.746955 17 1 0 -3.016930 -1.654058 0.658921 18 1 0 -4.243251 -0.345806 0.932419 19 6 0 1.992459 -2.293231 -0.754612 20 1 0 2.838179 -2.339559 -1.447862 21 1 0 2.175226 -2.870918 0.157768 22 1 0 1.054910 -2.594423 -1.236086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064574 0.000000 3 C 1.342338 2.243319 0.000000 4 H 2.242307 2.903449 1.064090 0.000000 5 C 2.110439 3.173761 1.527696 2.342305 0.000000 6 H 2.861016 3.881493 2.228894 2.846722 1.112690 7 C 1.527568 2.340524 2.112605 3.175506 1.583117 8 H 2.234184 2.843870 2.884871 3.910188 2.261516 9 C 3.258103 4.265628 2.573485 3.092552 1.506897 10 C 2.591500 3.125308 3.247223 4.248844 2.614181 11 O 3.679224 4.548195 3.062627 3.420722 2.471095 12 O 3.740992 4.276120 4.311094 5.312295 3.376071 13 O 4.365383 5.411483 3.651935 4.112915 2.319582 14 O 2.676943 2.906879 3.410588 4.256230 3.302457 15 C 5.636107 6.650715 4.916459 5.273919 3.690291 16 H 5.848253 6.831407 5.000465 5.175282 4.033139 17 H 5.860650 6.816620 5.361436 5.861698 4.080367 18 H 6.367501 7.412289 5.592162 5.906978 4.309385 19 C 4.115145 4.272933 4.738865 5.496632 4.519687 20 H 4.432020 4.346748 5.154022 5.820196 5.225126 21 H 4.729780 4.893899 5.444152 6.299357 5.008610 22 H 4.493634 4.824504 4.821232 5.467024 4.506871 6 7 8 9 10 6 H 0.000000 7 C 2.254087 0.000000 8 H 2.439782 1.110318 0.000000 9 C 2.159322 2.632989 3.434407 0.000000 10 C 3.418605 1.506881 2.145249 2.913664 0.000000 11 O 3.304768 3.303129 4.271643 1.205501 3.193403 12 O 3.973647 2.435229 2.694626 3.414070 1.208169 13 O 2.331516 3.478620 3.963846 1.377740 3.760919 14 O 4.307881 2.355400 3.201863 3.436797 1.369675 15 C 3.780978 4.743982 5.276810 2.414128 4.692322 16 H 4.270827 5.197504 5.887094 2.620056 5.146839 17 H 4.305296 4.812753 5.327706 2.800303 4.430993 18 H 4.125435 5.428224 5.801545 3.251187 5.517495 19 C 5.523181 3.710136 4.486168 4.263351 2.408842 20 H 6.271457 4.355511 5.137957 5.083590 3.228074 21 H 5.901124 4.045883 4.609317 4.777773 2.577461 22 H 5.521349 4.066808 4.952748 3.897689 2.849391 11 12 13 14 15 11 O 0.000000 12 O 3.724131 0.000000 13 O 2.261490 3.896350 0.000000 14 O 3.268648 2.266577 4.560445 0.000000 15 C 2.692226 4.612796 1.453144 5.353226 0.000000 16 H 2.498687 5.232137 2.102872 5.562091 1.095039 17 H 2.904729 4.120373 2.077510 5.090956 1.094784 18 H 3.714319 5.359561 2.002942 6.308981 1.095007 19 C 3.792658 2.711665 5.273904 1.454803 5.732465 20 H 4.531565 3.682770 6.204083 2.007596 6.695043 21 H 4.460421 2.408329 5.590323 2.112224 5.994380 22 H 3.190856 3.081179 4.860993 2.063739 5.092834 16 17 18 19 20 16 H 0.000000 17 H 1.804198 0.000000 18 H 1.816568 1.813888 0.000000 19 C 5.870634 5.244101 6.747045 0.000000 20 H 6.737083 6.260251 7.732234 1.094524 0.000000 21 H 6.287029 5.356340 6.940685 1.095245 1.816561 22 H 5.099680 4.588597 6.150545 1.096145 1.813795 21 22 21 H 0.000000 22 H 1.809526 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2582911 0.7755963 0.6156335 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.9803823468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000459 -0.000155 0.000263 Rot= 1.000000 0.000067 0.000020 -0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205744639572 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.53D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=2.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.65D-05 Max=8.65D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.82D-06 Max=3.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.40D-07 Max=4.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.44D-07 Max=7.15D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=1.95D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206430 -0.000051069 -0.000305716 2 1 -0.000030991 -0.000017683 -0.000048900 3 6 -0.000215776 0.000226960 0.000184866 4 1 -0.000027517 0.000032665 0.000046379 5 6 -0.000031105 0.000081660 0.000218729 6 1 0.000014738 -0.000013062 0.000032839 7 6 0.000053208 -0.000109753 -0.000224443 8 1 0.000028692 -0.000015250 -0.000030203 9 6 -0.000103964 0.000182674 0.000113267 10 6 -0.000040827 -0.000141893 -0.000214841 11 8 -0.000096760 0.000351839 0.000068573 12 8 -0.000302057 -0.000121842 -0.000314854 13 8 -0.000200105 0.000180582 0.000065206 14 8 0.000260664 -0.000333472 -0.000074431 15 6 -0.000052283 0.000051649 -0.000020866 16 1 0.000002790 0.000002217 -0.000002671 17 1 0.000000674 0.000008259 0.000000773 18 1 -0.000009316 -0.000002206 -0.000007782 19 6 0.000726642 -0.000266259 0.000389210 20 1 0.000061669 -0.000009676 0.000038743 21 1 0.000071768 0.000021102 0.000034384 22 1 0.000096285 -0.000057443 0.000051738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726642 RMS 0.000170394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 37 Maximum DWI gradient std dev = 0.017540286 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 8.14702 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599636 1.788007 -0.418895 2 1 0 2.622268 1.927915 -0.679644 3 6 0 0.402138 2.174612 -0.886202 4 1 0 0.032452 2.766331 -1.689621 5 6 0 -0.389882 1.432613 0.189018 6 1 0 -0.917761 2.096590 0.908917 7 6 0 1.021910 0.961710 0.728618 8 1 0 1.250070 1.351013 1.743317 9 6 0 -1.321916 0.356437 -0.304795 10 6 0 1.266161 -0.524961 0.704601 11 8 0 -1.246096 -0.377456 -1.258169 12 8 0 0.983434 -1.324547 1.565193 13 8 0 -2.396745 0.327607 0.556544 14 8 0 1.891365 -0.876125 -0.462292 15 6 0 -3.407256 -0.688650 0.315867 16 1 0 -3.665340 -0.727039 -0.747643 17 1 0 -3.017308 -1.652327 0.659146 18 1 0 -4.245728 -0.345673 0.930947 19 6 0 2.006215 -2.298142 -0.747649 20 1 0 2.852651 -2.342279 -1.440173 21 1 0 2.192490 -2.869397 0.168085 22 1 0 1.071180 -2.608933 -1.227727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064585 0.000000 3 C 1.342327 2.243325 0.000000 4 H 2.242303 2.903470 1.064086 0.000000 5 C 2.110460 3.173790 1.527729 2.342318 0.000000 6 H 2.862795 3.883784 2.229500 2.846727 1.112554 7 C 1.527521 2.340491 2.112556 3.175463 1.583059 8 H 2.233454 2.843674 2.882998 3.907784 2.260961 9 C 3.255438 4.262235 2.572189 3.091868 1.506882 10 C 2.592927 3.125982 3.250367 4.252874 2.615415 11 O 3.673119 4.540228 3.060733 3.421145 2.470588 12 O 3.742232 4.278268 4.311770 5.313517 3.373690 13 O 4.365239 5.411067 3.650574 4.110187 2.320262 14 O 2.680409 2.905874 3.421183 4.269588 3.310372 15 C 5.634063 6.647753 4.914745 5.271666 3.690581 16 H 5.844100 6.825498 4.998315 5.173454 4.033616 17 H 5.857835 6.812878 5.359680 5.860228 4.079367 18 H 6.367333 7.411651 5.590753 5.903792 4.310488 19 C 4.119466 4.271265 4.753713 5.516514 4.531793 20 H 4.435349 4.343506 5.168578 5.840688 5.236229 21 H 4.731537 4.890559 5.455173 6.314924 5.017606 22 H 4.501839 4.825895 4.842164 5.494157 4.525037 6 7 8 9 10 6 H 0.000000 7 C 2.254504 0.000000 8 H 2.439590 1.110508 0.000000 9 C 2.159761 2.632075 3.434975 0.000000 10 C 3.418156 1.506793 2.144404 2.914427 0.000000 11 O 3.305294 3.299173 4.269353 1.205517 3.191499 12 O 3.968554 2.434812 2.694707 3.411334 1.208259 13 O 2.332565 3.481221 3.969263 1.377677 3.763731 14 O 4.313750 2.356238 3.199393 3.445169 1.369612 15 C 3.782440 4.744635 5.280959 2.413725 4.692412 16 H 4.273905 5.196300 5.889350 2.619479 5.144857 17 H 4.304051 4.811787 5.329727 2.799762 4.429574 18 H 4.128013 5.431224 5.808828 3.250952 5.519447 19 C 5.532405 3.711448 4.482521 4.280112 2.408502 20 H 6.279951 4.355641 5.132571 5.098937 3.227949 21 H 5.906227 4.044977 4.602323 4.793815 2.577270 22 H 5.537425 4.071757 4.953814 3.920731 2.848657 11 12 13 14 15 11 O 0.000000 12 O 3.720102 0.000000 13 O 2.261480 3.895202 0.000000 14 O 3.275020 2.266300 4.568905 0.000000 15 C 2.691662 4.609050 1.453215 5.358737 0.000000 16 H 2.497116 5.226599 2.102978 5.566025 1.095051 17 H 2.904924 4.115130 2.077441 5.094623 1.094794 18 H 3.713627 5.357667 2.003052 6.315568 1.094984 19 C 3.811455 2.709834 5.289757 1.454905 5.746929 20 H 4.548998 3.682659 6.218628 2.007468 6.708547 21 H 4.479715 2.408379 5.606498 2.112152 6.011211 22 H 3.217171 3.075345 4.881946 2.064271 5.111415 16 17 18 19 20 16 H 0.000000 17 H 1.804206 0.000000 18 H 1.816578 1.813901 0.000000 19 C 5.885143 5.256608 6.761405 0.000000 20 H 6.750764 6.272128 7.745684 1.094528 0.000000 21 H 6.304160 5.372559 6.957139 1.095262 1.816634 22 H 5.119242 4.603381 6.168608 1.096064 1.813801 21 22 21 H 0.000000 22 H 1.809272 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2592212 0.7743239 0.6140904 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8728973888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000439 -0.000126 0.000254 Rot= 1.000000 0.000067 0.000018 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205816993676 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.53D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=2.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.67D-05 Max=8.62D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.83D-06 Max=3.65D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.42D-07 Max=4.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.44D-07 Max=7.22D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.80D-09 Max=1.90D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190452 -0.000049133 -0.000280374 2 1 -0.000028787 -0.000015647 -0.000044285 3 6 -0.000196000 0.000187914 0.000159410 4 1 -0.000024954 0.000027112 0.000040990 5 6 -0.000026541 0.000061110 0.000193395 6 1 0.000013868 -0.000012749 0.000028719 7 6 0.000049057 -0.000102068 -0.000206057 8 1 0.000025728 -0.000013911 -0.000028027 9 6 -0.000100972 0.000156320 0.000104518 10 6 -0.000030595 -0.000133175 -0.000196332 11 8 -0.000122224 0.000319242 0.000054468 12 8 -0.000308094 -0.000119757 -0.000316627 13 8 -0.000174968 0.000155771 0.000081256 14 8 0.000305712 -0.000288506 -0.000036718 15 6 -0.000074359 0.000074330 -0.000012163 16 1 0.000000399 0.000005395 -0.000001947 17 1 -0.000004177 0.000008190 0.000001079 18 1 -0.000010269 0.000002407 -0.000006442 19 6 0.000684430 -0.000225497 0.000353674 20 1 0.000057195 -0.000007912 0.000033539 21 1 0.000067712 0.000019631 0.000029997 22 1 0.000088291 -0.000049068 0.000047929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684430 RMS 0.000159201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 39 Maximum DWI gradient std dev = 0.017232858 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 8.32413 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.596599 1.786773 -0.424174 2 1 0 2.618160 1.924437 -0.690309 3 6 0 0.397627 2.178336 -0.883471 4 1 0 0.025143 2.774146 -1.682557 5 6 0 -0.390571 1.433610 0.192719 6 1 0 -0.915653 2.094875 0.916955 7 6 0 1.022993 0.959500 0.724645 8 1 0 1.256476 1.348284 1.738528 9 6 0 -1.323983 0.359394 -0.302732 10 6 0 1.265574 -0.527353 0.700768 11 8 0 -1.248128 -0.372803 -1.257428 12 8 0 0.978571 -1.326514 1.560451 13 8 0 -2.399272 0.329871 0.557905 14 8 0 1.896395 -0.879806 -0.462661 15 6 0 -3.408964 -0.686930 0.315707 16 1 0 -3.665552 -0.725434 -0.748175 17 1 0 -3.018790 -1.650362 0.659447 18 1 0 -4.248484 -0.344555 0.929654 19 6 0 2.020161 -2.302590 -0.740866 20 1 0 2.867044 -2.344605 -1.432983 21 1 0 2.209974 -2.867786 0.177908 22 1 0 1.087416 -2.622394 -1.219306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064596 0.000000 3 C 1.342316 2.243333 0.000000 4 H 2.242300 2.903497 1.064083 0.000000 5 C 2.110480 3.173817 1.527762 2.342331 0.000000 6 H 2.864432 3.885895 2.230068 2.846748 1.112430 7 C 1.527477 2.340460 2.112506 3.175415 1.583000 8 H 2.232764 2.843481 2.881230 3.905520 2.260436 9 C 3.252993 4.259116 2.570943 3.091130 1.506874 10 C 2.594272 3.126637 3.253291 4.256619 2.616545 11 O 3.667500 4.532893 3.058866 3.421292 2.470113 12 O 3.743427 4.280520 4.312102 5.314277 3.370983 13 O 4.365092 5.410666 3.649251 4.107547 2.320879 14 O 2.683654 2.904574 3.431563 4.282650 3.318378 15 C 5.632255 6.645113 4.913035 5.269269 3.690869 16 H 5.840068 6.819839 4.995959 5.171205 4.033888 17 H 5.855762 6.810010 5.358305 5.858907 4.078757 18 H 6.367135 7.411033 5.589163 5.900325 4.311431 19 C 4.123419 4.269417 4.767772 5.535352 4.543391 20 H 4.438469 4.340303 5.182373 5.860060 5.246892 21 H 4.733249 4.887312 5.465755 6.329787 5.026437 22 H 4.509130 4.826664 4.861646 5.519571 4.541963 6 7 8 9 10 6 H 0.000000 7 C 2.254863 0.000000 8 H 2.439370 1.110687 0.000000 9 C 2.160154 2.631336 3.435610 0.000000 10 C 3.417685 1.506701 2.143605 2.915328 0.000000 11 O 3.305740 3.295699 4.267427 1.205534 3.190159 12 O 3.963341 2.434421 2.695086 3.408151 1.208339 13 O 2.333513 3.483695 3.974359 1.377611 3.766475 14 O 4.319686 2.357027 3.196735 3.454278 1.369572 15 C 3.783720 4.745546 5.285154 2.413380 4.693084 16 H 4.276534 5.195254 5.891550 2.618820 5.143411 17 H 4.303057 4.811616 5.332373 2.799514 4.429293 18 H 4.130223 5.434249 5.815889 3.250696 5.521833 19 C 5.541216 3.712587 4.478782 4.296676 2.408148 20 H 6.288084 4.355800 5.127362 5.114078 3.228003 21 H 5.911323 4.044251 4.595644 4.809840 2.577383 22 H 5.552344 4.075912 4.954155 3.942844 2.847389 11 12 13 14 15 11 O 0.000000 12 O 3.715938 0.000000 13 O 2.261486 3.893396 0.000000 14 O 3.282793 2.266039 4.577950 0.000000 15 C 2.691215 4.605314 1.453280 5.365621 0.000000 16 H 2.495522 5.221009 2.103088 5.571410 1.095063 17 H 2.905480 4.110424 2.077363 5.100190 1.094803 18 H 3.712985 5.355768 2.003156 6.323336 1.094964 19 C 3.830486 2.708080 5.305473 1.455002 5.762126 20 H 4.566559 3.682864 6.233020 2.007317 6.722654 21 H 4.499288 2.409004 5.622682 2.112043 6.028895 22 H 3.242973 3.068909 4.902177 2.064842 5.130274 16 17 18 19 20 16 H 0.000000 17 H 1.804216 0.000000 18 H 1.816586 1.813916 0.000000 19 C 5.900407 5.270418 6.776462 0.000000 20 H 6.765020 6.285164 7.759703 1.094533 0.000000 21 H 6.322113 5.390174 6.974489 1.095273 1.816708 22 H 5.139176 4.619035 6.186954 1.095989 1.813809 21 22 21 H 0.000000 22 H 1.809022 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604138 0.7729019 0.6125193 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.7629680453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000421 -0.000096 0.000243 Rot= 1.000000 0.000066 0.000017 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205884265520 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.53D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=2.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.68D-05 Max=8.59D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=2.05D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.64D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.43D-07 Max=4.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.44D-07 Max=7.31D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.79D-09 Max=1.86D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174358 -0.000048925 -0.000256633 2 1 -0.000026505 -0.000014087 -0.000040031 3 6 -0.000177369 0.000153405 0.000135740 4 1 -0.000022569 0.000022342 0.000035816 5 6 -0.000022731 0.000044567 0.000170200 6 1 0.000012933 -0.000012076 0.000025052 7 6 0.000044504 -0.000095347 -0.000188411 8 1 0.000023016 -0.000012715 -0.000025847 9 6 -0.000097539 0.000133431 0.000096893 10 6 -0.000023664 -0.000125998 -0.000179447 11 8 -0.000139924 0.000286512 0.000046215 12 8 -0.000313337 -0.000118437 -0.000319080 13 8 -0.000154274 0.000136975 0.000092675 14 8 0.000338053 -0.000246186 -0.000004334 15 6 -0.000091079 0.000092383 -0.000003288 16 1 -0.000001636 0.000007890 -0.000001148 17 1 -0.000007905 0.000008322 0.000001351 18 1 -0.000010792 0.000006047 -0.000005059 19 6 0.000646580 -0.000188372 0.000320104 20 1 0.000053303 -0.000006084 0.000029054 21 1 0.000064067 0.000018211 0.000026190 22 1 0.000081226 -0.000041859 0.000043986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646580 RMS 0.000149686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 45 Maximum DWI gradient std dev = 0.016709159 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 8.50124 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.593631 1.785471 -0.429347 2 1 0 2.614123 1.921065 -0.700638 3 6 0 0.393270 2.181592 -0.881016 4 1 0 0.018094 2.781153 -1.676020 5 6 0 -0.391218 1.434361 0.196196 6 1 0 -0.913540 2.093123 0.924526 7 6 0 1.024035 0.957302 0.720769 8 1 0 1.262615 1.345615 1.733827 9 6 0 -1.326119 0.362099 -0.300671 10 6 0 1.265064 -0.529712 0.697006 11 8 0 -1.250535 -0.368371 -1.256734 12 8 0 0.973273 -1.328640 1.555389 13 8 0 -2.401669 0.332024 0.559510 14 8 0 1.902245 -0.883152 -0.462628 15 6 0 -3.411104 -0.684740 0.315733 16 1 0 -3.666256 -0.723128 -0.748510 17 1 0 -3.021229 -1.648171 0.659844 18 1 0 -4.251463 -0.342551 0.928603 19 6 0 2.034257 -2.306544 -0.734316 20 1 0 2.881366 -2.346471 -1.426288 21 1 0 2.227606 -2.866076 0.187189 22 1 0 1.103604 -2.634789 -1.210954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064607 0.000000 3 C 1.342305 2.243345 0.000000 4 H 2.242297 2.903530 1.064079 0.000000 5 C 2.110499 3.173841 1.527795 2.342345 0.000000 6 H 2.865925 3.887823 2.230596 2.846782 1.112318 7 C 1.527439 2.340431 2.112454 3.175366 1.582941 8 H 2.232122 2.843297 2.879587 3.903417 2.259945 9 C 3.250767 4.256273 2.569757 3.090359 1.506873 10 C 2.595515 3.127247 3.255970 4.260048 2.617568 11 O 3.662360 4.526184 3.057052 3.421216 2.469671 12 O 3.744558 4.282830 4.312100 5.314582 3.367999 13 O 4.364948 5.410286 3.647972 4.105007 2.321435 14 O 2.686615 2.902938 3.441615 4.295286 3.326393 15 C 5.630671 6.642785 4.911347 5.266773 3.691151 16 H 5.836209 6.814485 4.993466 5.168626 4.033993 17 H 5.854329 6.807904 5.357251 5.857701 4.078472 18 H 6.366916 7.410442 5.587446 5.896669 4.312230 19 C 4.126953 4.267324 4.780975 5.553052 4.554465 20 H 4.441295 4.337032 5.195315 5.878199 5.257086 21 H 4.734864 4.884092 5.475839 6.343871 5.035085 22 H 4.515500 4.826790 4.879648 5.543199 4.557691 6 7 8 9 10 6 H 0.000000 7 C 2.255172 0.000000 8 H 2.439137 1.110853 0.000000 9 C 2.160503 2.630747 3.436282 0.000000 10 C 3.417212 1.506609 2.142861 2.916319 0.000000 11 O 3.306117 3.292658 4.265810 1.205552 3.189259 12 O 3.958094 2.434071 2.695775 3.404521 1.208409 13 O 2.334360 3.486033 3.979117 1.377543 3.769141 14 O 4.325628 2.357743 3.193892 3.463989 1.369551 15 C 3.784835 4.746663 5.289328 2.413087 4.694246 16 H 4.278757 5.194367 5.893680 2.618113 5.142454 17 H 4.302289 4.812106 5.335496 2.799495 4.429971 18 H 4.132100 5.437250 5.822658 3.250428 5.524557 19 C 5.549624 3.713558 4.474978 4.312984 2.407794 20 H 6.295842 4.355967 5.122322 5.128966 3.228223 21 H 5.916428 4.043701 4.589297 4.825773 2.577790 22 H 5.566174 4.079339 4.953851 3.964027 2.845651 11 12 13 14 15 11 O 0.000000 12 O 3.711533 0.000000 13 O 2.261505 3.890991 0.000000 14 O 3.291752 2.265799 4.587494 0.000000 15 C 2.690873 4.601534 1.453339 5.373723 0.000000 16 H 2.493963 5.215345 2.103197 5.578131 1.095075 17 H 2.906290 4.106111 2.077280 5.107426 1.094812 18 H 3.712402 5.353792 2.003251 6.332132 1.094946 19 C 3.849584 2.706424 5.321040 1.455089 5.777958 20 H 4.584129 3.683368 6.247255 2.007142 6.737297 21 H 4.518951 2.410194 5.638853 2.111897 6.047297 22 H 3.268138 3.061971 4.921734 2.065443 5.149374 16 17 18 19 20 16 H 0.000000 17 H 1.804225 0.000000 18 H 1.816594 1.813933 0.000000 19 C 5.916354 5.285364 6.792116 0.000000 20 H 6.779821 6.299222 7.774218 1.094538 0.000000 21 H 6.340770 5.408971 6.992583 1.095277 1.816783 22 H 5.159444 4.635466 6.205546 1.095921 1.813818 21 22 21 H 0.000000 22 H 1.808778 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2618676 0.7713549 0.6109338 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.6523196715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000405 -0.000068 0.000231 Rot= 1.000000 0.000065 0.000015 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205947174053 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.53D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=2.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.70D-05 Max=8.56D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.44D-07 Max=4.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.40D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-09 Max=1.82D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158505 -0.000049552 -0.000234341 2 1 -0.000024192 -0.000012860 -0.000036130 3 6 -0.000160050 0.000123512 0.000114214 4 1 -0.000020385 0.000018321 0.000030976 5 6 -0.000019692 0.000031436 0.000149169 6 1 0.000011958 -0.000011163 0.000021829 7 6 0.000039759 -0.000089452 -0.000171791 8 1 0.000020540 -0.000011666 -0.000023692 9 6 -0.000093868 0.000113866 0.000090306 10 6 -0.000019269 -0.000120245 -0.000164433 11 8 -0.000151117 0.000254036 0.000042722 12 8 -0.000317431 -0.000117515 -0.000322295 13 8 -0.000137782 0.000123594 0.000099863 14 8 0.000359799 -0.000207439 0.000022947 15 6 -0.000103080 0.000106247 0.000005603 16 1 -0.000003349 0.000009770 -0.000000306 17 1 -0.000010624 0.000008596 0.000001614 18 1 -0.000010949 0.000008810 -0.000003654 19 6 0.000612544 -0.000155164 0.000289117 20 1 0.000049933 -0.000004288 0.000025277 21 1 0.000060724 0.000016868 0.000022947 22 1 0.000075037 -0.000035710 0.000040059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612544 RMS 0.000141579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 19 Maximum DWI gradient std dev = 0.016038876 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17712 NET REACTION COORDINATE UP TO THIS POINT = 8.67836 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590755 1.784096 -0.434380 2 1 0 2.610198 1.917772 -0.710567 3 6 0 0.389102 2.184386 -0.878846 4 1 0 0.011363 2.787360 -1.670042 5 6 0 -0.391824 1.434899 0.199432 6 1 0 -0.911437 2.091386 0.931589 7 6 0 1.025016 0.955122 0.717015 8 1 0 1.268450 1.342999 1.729252 9 6 0 -1.328305 0.364559 -0.298615 10 6 0 1.264595 -0.532035 0.693316 11 8 0 -1.253243 -0.364224 -1.256028 12 8 0 0.967553 -1.330933 1.550007 13 8 0 -2.403963 0.334120 0.561307 14 8 0 1.908801 -0.886140 -0.462223 15 6 0 -3.413614 -0.682130 0.315968 16 1 0 -3.667437 -0.720214 -0.748615 17 1 0 -3.024456 -1.645762 0.660353 18 1 0 -4.254604 -0.339777 0.927853 19 6 0 2.048462 -2.309992 -0.728031 20 1 0 2.895629 -2.347840 -1.420060 21 1 0 2.245304 -2.864266 0.195908 22 1 0 1.119739 -2.646134 -1.202782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064618 0.000000 3 C 1.342294 2.243361 0.000000 4 H 2.242293 2.903569 1.064075 0.000000 5 C 2.110516 3.173862 1.527828 2.342358 0.000000 6 H 2.867275 3.889566 2.231081 2.846826 1.112217 7 C 1.527406 2.340403 2.112404 3.175315 1.582881 8 H 2.231535 2.843126 2.878083 3.901493 2.259492 9 C 3.248758 4.253701 2.568642 3.089576 1.506875 10 C 2.596640 3.127793 3.258393 4.263148 2.618487 11 O 3.657691 4.520089 3.055319 3.420982 2.469261 12 O 3.745608 4.285156 4.311775 5.314448 3.364787 13 O 4.364813 5.409938 3.646743 4.102573 2.321933 14 O 2.689254 2.900958 3.451260 4.307401 3.334350 15 C 5.629299 6.640751 4.909699 5.264225 3.691423 16 H 5.832572 6.809487 4.990908 5.165817 4.033973 17 H 5.853421 6.806432 5.356449 5.856578 4.078440 18 H 6.366689 7.409888 5.585656 5.892921 4.312904 19 C 4.130046 4.264955 4.793293 5.569574 4.565019 20 H 4.443776 4.333624 5.207366 5.895062 5.266803 21 H 4.736345 4.880854 5.485388 6.357133 5.043539 22 H 4.520977 4.826281 4.896192 5.565041 4.572293 6 7 8 9 10 6 H 0.000000 7 C 2.255435 0.000000 8 H 2.438905 1.111005 0.000000 9 C 2.160813 2.630282 3.436965 0.000000 10 C 3.416757 1.506518 2.142178 2.917351 0.000000 11 O 3.306436 3.289990 4.264439 1.205570 3.188669 12 O 3.952888 2.433768 2.696772 3.400451 1.208467 13 O 2.335108 3.488235 3.983535 1.377473 3.771733 14 O 4.331526 2.358374 3.190873 3.474172 1.369548 15 C 3.785799 4.747933 5.293415 2.412838 4.695803 16 H 4.280621 5.193643 5.895732 2.617398 5.141937 17 H 4.301709 4.813110 5.338940 2.799632 4.431414 18 H 4.133683 5.440183 5.829074 3.250160 5.527525 19 C 5.557650 3.714374 4.471130 4.328993 2.407448 20 H 6.303232 4.356127 5.117437 5.143575 3.228587 21 H 5.921549 4.043314 4.583281 4.841544 2.578471 22 H 5.579007 4.082113 4.952991 3.984308 2.843517 11 12 13 14 15 11 O 0.000000 12 O 3.706790 0.000000 13 O 2.261537 3.888065 0.000000 14 O 3.301673 2.265581 4.597454 0.000000 15 C 2.690621 4.597655 1.453393 5.382872 0.000000 16 H 2.492495 5.209585 2.103303 5.586052 1.095086 17 H 2.907241 4.102041 2.077199 5.116075 1.094821 18 H 3.711886 5.351672 2.003338 6.341797 1.094930 19 C 3.868598 2.704880 5.336461 1.455168 5.794321 20 H 4.601605 3.684137 6.261341 2.006949 6.752402 21 H 4.538520 2.411916 5.654987 2.111718 6.066259 22 H 3.292566 3.054629 4.940688 2.066065 5.168676 16 17 18 19 20 16 H 0.000000 17 H 1.804233 0.000000 18 H 1.816601 1.813951 0.000000 19 C 5.932901 5.301255 6.808255 0.000000 20 H 6.795133 6.314145 7.789148 1.094544 0.000000 21 H 6.359999 5.428704 7.011248 1.095276 1.816857 22 H 5.180008 4.652566 6.224343 1.095859 1.813828 21 22 21 H 0.000000 22 H 1.808539 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2635742 0.7697086 0.6093447 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.5424321338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000391 -0.000041 0.000219 Rot= 1.000000 0.000064 0.000014 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206006334507 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.52D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=2.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.71D-05 Max=8.51D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.07D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.45D-07 Max=4.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.49D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=1.78D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143322 -0.000050427 -0.000213560 2 1 -0.000021902 -0.000011856 -0.000032560 3 6 -0.000144211 0.000098137 0.000095062 4 1 -0.000018392 0.000014981 0.000026560 5 6 -0.000017276 0.000021212 0.000130326 6 1 0.000010991 -0.000010120 0.000019022 7 6 0.000035000 -0.000084401 -0.000156390 8 1 0.000018305 -0.000010774 -0.000021604 9 6 -0.000090130 0.000097269 0.000084652 10 6 -0.000016785 -0.000115649 -0.000151279 11 8 -0.000156989 0.000222243 0.000042824 12 8 -0.000320128 -0.000116702 -0.000326131 13 8 -0.000125004 0.000114846 0.000103379 14 8 0.000373021 -0.000172759 0.000045564 15 6 -0.000111134 0.000116501 0.000014313 16 1 -0.000004785 0.000011119 0.000000539 17 1 -0.000012475 0.000008943 0.000001886 18 1 -0.000010833 0.000010819 -0.000002256 19 6 0.000581784 -0.000125904 0.000261021 20 1 0.000047026 -0.000002592 0.000022159 21 1 0.000057610 0.000015615 0.000020224 22 1 0.000069628 -0.000030500 0.000036250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581784 RMS 0.000134633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 17 Maximum DWI gradient std dev = 0.015311855 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17713 NET REACTION COORDINATE UP TO THIS POINT = 8.85549 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.587992 1.782648 -0.439242 2 1 0 2.606416 1.914545 -0.720046 3 6 0 0.385146 2.186742 -0.876957 4 1 0 0.004992 2.792800 -1.664628 5 6 0 -0.392394 1.435255 0.202420 6 1 0 -0.909357 2.089708 0.938129 7 6 0 1.025921 0.952964 0.713401 8 1 0 1.273957 1.340423 1.724830 9 6 0 -1.330524 0.366790 -0.296565 10 6 0 1.264140 -0.534322 0.689695 11 8 0 -1.256174 -0.360419 -1.255253 12 8 0 0.961440 -1.333395 1.544308 13 8 0 -2.406180 0.336212 0.563243 14 8 0 1.915951 -0.888766 -0.461481 15 6 0 -3.416431 -0.679152 0.316427 16 1 0 -3.669072 -0.716793 -0.748463 17 1 0 -3.028298 -1.643144 0.660990 18 1 0 -4.257849 -0.336357 0.927448 19 6 0 2.062737 -2.312943 -0.722028 20 1 0 2.909845 -2.348702 -1.414250 21 1 0 2.262983 -2.862361 0.204070 22 1 0 1.135817 -2.656467 -1.194885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064628 0.000000 3 C 1.342284 2.243380 0.000000 4 H 2.242290 2.903613 1.064071 0.000000 5 C 2.110531 3.173881 1.527860 2.342373 0.000000 6 H 2.868482 3.891129 2.231522 2.846877 1.112127 7 C 1.527378 2.340378 2.112354 3.175265 1.582821 8 H 2.231007 2.842970 2.876724 3.899756 2.259081 9 C 3.246960 4.251397 2.567607 3.088806 1.506882 10 C 2.597639 3.128262 3.260555 4.265914 2.619308 11 O 3.653476 4.514588 3.053697 3.420659 2.468881 12 O 3.746567 4.287465 4.311149 5.313901 3.361391 13 O 4.364695 5.409628 3.645564 4.100242 2.322375 14 O 2.691562 2.898646 3.460453 4.318941 3.342199 15 C 5.628122 6.638993 4.908106 5.261669 3.691683 16 H 5.829198 6.804888 4.988357 5.162881 4.033871 17 H 5.852923 6.805469 5.355830 5.855506 4.078581 18 H 6.366465 7.409381 5.583843 5.889167 4.313469 19 C 4.132701 4.262305 4.804736 5.584927 4.575070 20 H 4.445895 4.330041 5.218529 5.910659 5.276053 21 H 4.737675 4.877578 5.494391 6.369567 5.051785 22 H 4.525617 4.825172 4.911341 5.585153 4.585857 6 7 8 9 10 6 H 0.000000 7 C 2.255658 0.000000 8 H 2.438686 1.111141 0.000000 9 C 2.161087 2.629917 3.437633 0.000000 10 C 3.416335 1.506430 2.141558 2.918388 0.000000 11 O 3.306709 3.287633 4.263252 1.205588 3.188266 12 O 3.947780 2.433517 2.698066 3.395959 1.208515 13 O 2.335758 3.490308 3.987622 1.377404 3.774263 14 O 4.337347 2.358913 3.187694 3.484711 1.369559 15 C 3.786624 4.749304 5.297360 2.412626 4.697664 16 H 4.282180 5.193082 5.897699 2.616711 5.141807 17 H 4.301268 4.814481 5.342549 2.799855 4.433434 18 H 4.135009 5.443013 5.835091 3.249901 5.530649 19 C 5.565321 3.715050 4.467255 4.344676 2.407117 20 H 6.310267 4.356268 5.112690 5.157891 3.229072 21 H 5.926683 4.043074 4.577584 4.857091 2.579396 22 H 5.590945 4.084315 4.951661 4.003735 2.841058 11 12 13 14 15 11 O 0.000000 12 O 3.701626 0.000000 13 O 2.261578 3.884705 0.000000 14 O 3.312340 2.265386 4.607759 0.000000 15 C 2.690443 4.593635 1.453441 5.392901 0.000000 16 H 2.491168 5.203714 2.103399 5.595035 1.095096 17 H 2.908230 4.098073 2.077122 5.125878 1.094829 18 H 3.711444 5.349353 2.003415 6.352171 1.094915 19 C 3.887396 2.703451 5.351744 1.455236 5.811106 20 H 4.618903 3.685132 6.275298 2.006741 6.767896 21 H 4.557828 2.414122 5.671063 2.111508 6.085620 22 H 3.316188 3.046983 4.959121 2.066703 5.188140 16 17 18 19 20 16 H 0.000000 17 H 1.804239 0.000000 18 H 1.816609 1.813970 0.000000 19 C 5.949961 5.317896 6.824769 0.000000 20 H 6.810915 6.329770 7.804417 1.094551 0.000000 21 H 6.379660 5.449121 7.030307 1.095270 1.816931 22 H 5.200826 4.670220 6.243303 1.095803 1.813841 21 22 21 H 0.000000 22 H 1.808306 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2655196 0.7679877 0.6077603 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.4344900293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000379 -0.000016 0.000209 Rot= 1.000000 0.000062 0.000012 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206062264731 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.52D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.71D-05 Max=8.46D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.07D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.46D-07 Max=4.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.57D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.76D-09 Max=1.75D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129136 -0.000051179 -0.000194374 2 1 -0.000019702 -0.000011004 -0.000029329 3 6 -0.000129910 0.000076937 0.000078373 4 1 -0.000016593 0.000012236 0.000022633 5 6 -0.000015426 0.000013320 0.000113645 6 1 0.000010059 -0.000009042 0.000016594 7 6 0.000030396 -0.000080033 -0.000142349 8 1 0.000016304 -0.000010019 -0.000019625 9 6 -0.000086395 0.000083308 0.000079819 10 6 -0.000015626 -0.000112033 -0.000139910 11 8 -0.000158643 0.000191599 0.000045487 12 8 -0.000321315 -0.000115799 -0.000330297 13 8 -0.000115330 0.000109852 0.000103907 14 8 0.000379587 -0.000142284 0.000064081 15 6 -0.000116047 0.000123764 0.000022592 16 1 -0.000005984 0.000012030 0.000001355 17 1 -0.000013617 0.000009294 0.000002178 18 1 -0.000010530 0.000012212 -0.000000902 19 6 0.000553814 -0.000100465 0.000235902 20 1 0.000044527 -0.000001040 0.000019628 21 1 0.000054670 0.000014446 0.000017970 22 1 0.000064897 -0.000026099 0.000032622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553814 RMS 0.000128642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000002664 Current lowest Hessian eigenvalue = 0.0000003225 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.014630464 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17714 NET REACTION COORDINATE UP TO THIS POINT = 9.03263 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.585353 1.781137 -0.443914 2 1 0 2.602797 1.911377 -0.729045 3 6 0 0.381413 2.188695 -0.875337 4 1 0 -0.001000 2.797529 -1.659760 5 6 0 -0.392931 1.435460 0.205164 6 1 0 -0.907312 2.088116 0.944150 7 6 0 1.026743 0.950831 0.709934 8 1 0 1.279124 1.337874 1.720580 9 6 0 -1.332761 0.368806 -0.294522 10 6 0 1.263675 -0.536574 0.686133 11 8 0 -1.259258 -0.356995 -1.254365 12 8 0 0.954965 -1.336021 1.538297 13 8 0 -2.408348 0.338347 0.565266 14 8 0 1.923588 -0.891036 -0.460440 15 6 0 -3.419496 -0.675861 0.317115 16 1 0 -3.671135 -0.712960 -0.748040 17 1 0 -3.032599 -1.640327 0.661767 18 1 0 -4.261149 -0.332407 0.927418 19 6 0 2.077043 -2.315417 -0.716312 20 1 0 2.924030 -2.349068 -1.408799 21 1 0 2.280556 -2.860369 0.211698 22 1 0 1.151834 -2.665843 -1.187338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064639 0.000000 3 C 1.342274 2.243402 0.000000 4 H 2.242287 2.903662 1.064067 0.000000 5 C 2.110544 3.173898 1.527891 2.342388 0.000000 6 H 2.869553 3.892516 2.231918 2.846931 1.112047 7 C 1.527356 2.340354 2.112307 3.175216 1.582761 8 H 2.230536 2.842830 2.875511 3.898206 2.258712 9 C 3.245363 4.249347 2.566658 3.088066 1.506890 10 C 2.598512 3.128649 3.262464 4.268356 2.620037 11 O 3.649691 4.509650 3.052212 3.420318 2.468530 12 O 3.747429 4.289731 4.310246 5.312972 3.357853 13 O 4.364599 5.409366 3.644433 4.098004 2.322765 14 O 2.693545 2.896031 3.469177 4.329887 3.349907 15 C 5.627122 6.637489 4.906580 5.259143 3.691925 16 H 5.826120 6.800716 4.985875 5.159909 4.033725 17 H 5.852728 6.804899 5.355332 5.854455 4.078824 18 H 6.366255 7.408927 5.582048 5.885478 4.313945 19 C 4.134938 4.259386 4.815338 5.599159 4.584645 20 H 4.447657 4.326274 5.228841 5.925052 5.284861 21 H 4.738851 4.874259 5.502857 6.381196 5.059814 22 H 4.529486 4.823512 4.925184 5.603627 4.598483 6 7 8 9 10 6 H 0.000000 7 C 2.255846 0.000000 8 H 2.438485 1.111262 0.000000 9 C 2.161329 2.629629 3.438267 0.000000 10 C 3.415956 1.506346 2.140999 2.919397 0.000000 11 O 3.306947 3.285526 4.262190 1.205607 3.187942 12 O 3.942816 2.433317 2.699634 3.391070 1.208553 13 O 2.336312 3.492265 3.991398 1.377335 3.776751 14 O 4.343065 2.359361 3.184372 3.495503 1.369583 15 C 3.787322 4.750734 5.301120 2.412445 4.699751 16 H 4.283486 5.192682 5.899583 2.616083 5.142015 17 H 4.300916 4.816086 5.346188 2.800099 4.435858 18 H 4.136114 5.445714 5.840683 3.249661 5.533858 19 C 5.572667 3.715601 4.463369 4.360015 2.406803 20 H 6.316973 4.356382 5.108059 5.171917 3.229652 21 H 5.931820 4.042961 4.572181 4.872360 2.580534 22 H 5.602093 4.086028 4.949944 4.022366 2.838342 11 12 13 14 15 11 O 0.000000 12 O 3.695976 0.000000 13 O 2.261628 3.881001 0.000000 14 O 3.323557 2.265214 4.618347 0.000000 15 C 2.690325 4.589445 1.453484 5.403651 0.000000 16 H 2.490026 5.197725 2.103485 5.604941 1.095104 17 H 2.909165 4.094090 2.077054 5.136592 1.094838 18 H 3.711082 5.346799 2.003481 6.363112 1.094902 19 C 3.905871 2.702137 5.366902 1.455294 5.828212 20 H 4.635958 3.686307 6.289148 2.006521 6.783710 21 H 4.576735 2.416753 5.687056 2.111271 6.105225 22 H 3.338957 3.039124 4.977115 2.067348 5.207731 16 17 18 19 20 16 H 0.000000 17 H 1.804243 0.000000 18 H 1.816616 1.813990 0.000000 19 C 5.967448 5.335100 6.841554 0.000000 20 H 6.827127 6.345943 7.819951 1.094558 0.000000 21 H 6.399616 5.469979 7.049592 1.095259 1.817002 22 H 5.221855 4.688321 6.262388 1.095753 1.813855 21 22 21 H 0.000000 22 H 1.808081 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2676868 0.7662142 0.6061868 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.3293721025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000369 0.000006 0.000200 Rot= 1.000000 0.000061 0.000010 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206115397453 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.52D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.72D-05 Max=8.40D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=4.84D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.65D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.75D-09 Max=1.74D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116187 -0.000051611 -0.000176873 2 1 -0.000017649 -0.000010260 -0.000026432 3 6 -0.000117166 0.000059468 0.000064093 4 1 -0.000014984 0.000009995 0.000019217 5 6 -0.000014017 0.000007291 0.000099064 6 1 0.000009189 -0.000008001 0.000014507 7 6 0.000026084 -0.000076249 -0.000129723 8 1 0.000014531 -0.000009387 -0.000017789 9 6 -0.000082723 0.000071582 0.000075699 10 6 -0.000015327 -0.000109171 -0.000130144 11 8 -0.000157089 0.000162534 0.000049845 12 8 -0.000320952 -0.000114659 -0.000334496 13 8 -0.000108139 0.000107713 0.000102131 14 8 0.000381114 -0.000115916 0.000079102 15 6 -0.000118576 0.000128633 0.000030207 16 1 -0.000006978 0.000012594 0.000002114 17 1 -0.000014208 0.000009600 0.000002484 18 1 -0.000010115 0.000013123 0.000000371 19 6 0.000528204 -0.000078588 0.000213681 20 1 0.000042382 0.000000343 0.000017604 21 1 0.000051864 0.000013350 0.000016125 22 1 0.000060740 -0.000022385 0.000029212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528204 RMS 0.000123429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.014085987 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17715 NET REACTION COORDINATE UP TO THIS POINT = 9.20978 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.582840 1.779572 -0.448385 2 1 0 2.599350 1.908269 -0.737558 3 6 0 0.377903 2.190286 -0.873962 4 1 0 -0.006614 2.801615 -1.655406 5 6 0 -0.393439 1.435541 0.207672 6 1 0 -0.905309 2.086626 0.949676 7 6 0 1.027478 0.948724 0.706617 8 1 0 1.283956 1.335341 1.716511 9 6 0 -1.335005 0.370626 -0.292488 10 6 0 1.263188 -0.538794 0.682621 11 8 0 -1.262434 -0.353978 -1.253327 12 8 0 0.948169 -1.338803 1.531986 13 8 0 -2.410492 0.340564 0.567331 14 8 0 1.931620 -0.892969 -0.459135 15 6 0 -3.422755 -0.672305 0.318031 16 1 0 -3.673592 -0.708804 -0.747340 17 1 0 -3.037221 -1.637324 0.662689 18 1 0 -4.264465 -0.328034 0.927774 19 6 0 2.091344 -2.317448 -0.710878 20 1 0 2.938198 -2.348967 -1.403638 21 1 0 2.297941 -2.858307 0.218827 22 1 0 1.167788 -2.674324 -1.180198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064649 0.000000 3 C 1.342265 2.243428 0.000000 4 H 2.242283 2.903715 1.064063 0.000000 5 C 2.110556 3.173912 1.527920 2.342403 0.000000 6 H 2.870495 3.893739 2.232271 2.846983 1.111977 7 C 1.527339 2.340331 2.112263 3.175170 1.582701 8 H 2.230123 2.842703 2.874442 3.896839 2.258382 9 C 3.243956 4.247538 2.565799 3.087374 1.506901 10 C 2.599264 3.128954 3.264132 4.270491 2.620685 11 O 3.646306 4.505237 3.050885 3.420018 2.468208 12 O 3.748191 4.291935 4.309090 5.311698 3.354207 13 O 4.364530 5.409154 3.643342 4.095847 2.323108 14 O 2.695225 2.893150 3.477439 4.340250 3.357453 15 C 5.626284 6.636217 4.905127 5.256671 3.692146 16 H 5.823355 6.796982 4.983509 5.156972 4.033567 17 H 5.852745 6.804620 5.354901 5.853403 4.079108 18 H 6.366066 7.408532 5.580302 5.881906 4.314347 19 C 4.136792 4.256226 4.825157 5.612340 4.593779 20 H 4.449083 4.322330 5.238366 5.938333 5.293263 21 H 4.739880 4.870910 5.510809 6.392060 5.067621 22 H 4.532660 4.821355 4.937826 5.620583 4.610272 6 7 8 9 10 6 H 0.000000 7 C 2.256006 0.000000 8 H 2.438308 1.111368 0.000000 9 C 2.161543 2.629397 3.438852 0.000000 10 C 3.415630 1.506268 2.140500 2.920357 0.000000 11 O 3.307161 3.283612 4.261201 1.205624 3.187603 12 O 3.938023 2.433167 2.701453 3.385814 1.208583 13 O 2.336771 3.494123 3.994889 1.377267 3.779217 14 O 4.348667 2.359721 3.180923 3.506463 1.369616 15 C 3.787903 4.752189 5.304669 2.412289 4.702000 16 H 4.284587 5.192441 5.901387 2.615540 5.142517 17 H 4.300606 4.817815 5.349752 2.800315 4.438545 18 H 4.137028 5.448273 5.845845 3.249447 5.537099 19 C 5.579716 3.716043 4.459479 4.375003 2.406510 20 H 6.323379 4.356466 5.103525 5.185663 3.230304 21 H 5.936944 4.042956 4.567045 4.887304 2.581852 22 H 5.612552 4.087326 4.947912 4.040263 2.835434 11 12 13 14 15 11 O 0.000000 12 O 3.689799 0.000000 13 O 2.261685 3.877039 0.000000 14 O 3.335152 2.265063 4.629166 0.000000 15 C 2.690257 4.585071 1.453523 5.414980 0.000000 16 H 2.489098 5.191618 2.103557 5.615637 1.095111 17 H 2.909977 4.090003 2.076998 5.148003 1.094846 18 H 3.710804 5.343995 2.003537 6.374492 1.094890 19 C 3.923938 2.700932 5.381948 1.455344 5.845548 20 H 4.652728 3.687620 6.302918 2.006294 6.799784 21 H 4.595124 2.419745 5.702943 2.111013 6.124933 22 H 3.360853 3.031137 4.994747 2.067994 5.227414 16 17 18 19 20 16 H 0.000000 17 H 1.804245 0.000000 18 H 1.816624 1.814012 0.000000 19 C 5.985278 5.352703 6.858517 0.000000 20 H 6.843729 6.362529 7.835688 1.094565 0.000000 21 H 6.419738 5.491062 7.068950 1.095245 1.817072 22 H 5.243052 4.706772 6.281560 1.095709 1.813872 21 22 21 H 0.000000 22 H 1.807862 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2700567 0.7644068 0.6046280 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.2276702515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000361 0.000025 0.000192 Rot= 1.000000 0.000059 0.000009 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206166091689 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.52D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=3.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.72D-05 Max=8.34D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=4.88D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.73D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=1.76D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104610 -0.000051648 -0.000161106 2 1 -0.000015780 -0.000009593 -0.000023858 3 6 -0.000105939 0.000045226 0.000052080 4 1 -0.000013557 0.000008171 0.000016300 5 6 -0.000012946 0.000002699 0.000086476 6 1 0.000008399 -0.000007042 0.000012721 7 6 0.000022163 -0.000072941 -0.000118499 8 1 0.000012978 -0.000008858 -0.000016120 9 6 -0.000079158 0.000061720 0.000072186 10 6 -0.000015520 -0.000106871 -0.000121769 11 8 -0.000153208 0.000135409 0.000055218 12 8 -0.000319062 -0.000113197 -0.000338440 13 8 -0.000102852 0.000107587 0.000098698 14 8 0.000378933 -0.000093373 0.000091182 15 6 -0.000119377 0.000131653 0.000036958 16 1 -0.000007794 0.000012897 0.000002796 17 1 -0.000014396 0.000009838 0.000002790 18 1 -0.000009645 0.000013669 0.000001525 19 6 0.000504600 -0.000059959 0.000194180 20 1 0.000040538 0.000001541 0.000016010 21 1 0.000049173 0.000012318 0.000014634 22 1 0.000057064 -0.000019246 0.000026039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504600 RMS 0.000118850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 13 Maximum DWI gradient std dev = 0.013742002 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17715 NET REACTION COORDINATE UP TO THIS POINT = 9.38693 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580452 1.777967 -0.452653 2 1 0 2.596076 1.905223 -0.745592 3 6 0 0.374606 2.191558 -0.872809 4 1 0 -0.011864 2.805132 -1.651521 5 6 0 -0.393924 1.435520 0.209961 6 1 0 -0.903353 2.085244 0.954740 7 6 0 1.028126 0.946642 0.703444 8 1 0 1.288466 1.332813 1.712623 9 6 0 -1.337244 0.372266 -0.290461 10 6 0 1.262670 -0.540982 0.679147 11 8 0 -1.265649 -0.351380 -1.252116 12 8 0 0.941095 -1.341727 1.525387 13 8 0 -2.412633 0.342891 0.569400 14 8 0 1.939965 -0.894589 -0.457600 15 6 0 -3.426165 -0.668526 0.319165 16 1 0 -3.676406 -0.704399 -0.746372 17 1 0 -3.042053 -1.634146 0.663756 18 1 0 -4.267770 -0.323328 0.928509 19 6 0 2.105608 -2.319071 -0.705710 20 1 0 2.952359 -2.348438 -1.398702 21 1 0 2.315064 -2.856191 0.225500 22 1 0 1.183677 -2.681979 -1.173504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064659 0.000000 3 C 1.342256 2.243457 0.000000 4 H 2.242280 2.903772 1.064060 0.000000 5 C 2.110566 3.173925 1.527948 2.342418 0.000000 6 H 2.871317 3.894809 2.232581 2.847031 1.111915 7 C 1.527326 2.340309 2.112221 3.175126 1.582642 8 H 2.229762 2.842590 2.873506 3.895644 2.258091 9 C 3.242723 4.245951 2.565031 3.086738 1.506912 10 C 2.599900 3.129181 3.265578 4.272344 2.621259 11 O 3.643289 4.501305 3.049729 3.419806 2.467911 12 O 3.748855 4.294065 4.307709 5.310114 3.350481 13 O 4.364489 5.408997 3.642285 4.093753 2.323407 14 O 2.696633 2.890047 3.485262 4.350060 3.364831 15 C 5.625588 6.635154 4.903748 5.254270 3.692346 16 H 5.820908 6.793685 4.981290 5.154122 4.033424 17 H 5.852900 6.804550 5.354494 5.852328 4.079383 18 H 6.365905 7.408200 5.578625 5.878482 4.314688 19 C 4.138303 4.252859 4.834259 5.624562 4.602507 20 H 4.450208 4.318231 5.247183 5.950615 5.301296 21 H 4.740778 4.867551 5.518282 6.402217 5.075199 22 H 4.535215 4.818755 4.949381 5.636151 4.621320 6 7 8 9 10 6 H 0.000000 7 C 2.256141 0.000000 8 H 2.438156 1.111461 0.000000 9 C 2.161731 2.629208 3.439382 0.000000 10 C 3.415357 1.506196 2.140057 2.921252 0.000000 11 O 3.307357 3.281842 4.260245 1.205641 3.187181 12 O 3.933415 2.433064 2.703495 3.380223 1.208605 13 O 2.337137 3.495899 3.998129 1.377202 3.781683 14 O 4.354144 2.360001 3.177363 3.517522 1.369657 15 C 3.788375 4.753646 5.307996 2.412153 4.704362 16 H 4.285524 5.192353 5.903121 2.615099 5.143275 17 H 4.300299 4.819586 5.353163 2.800463 4.441383 18 H 4.137778 5.450687 5.850588 3.249265 5.540335 19 C 5.586495 3.716392 4.455593 4.389642 2.406237 20 H 6.329513 4.356517 5.099067 5.199146 3.231007 21 H 5.942035 4.043041 4.562148 4.901888 2.583317 22 H 5.622413 4.088279 4.945630 4.057489 2.832389 11 12 13 14 15 11 O 0.000000 12 O 3.683074 0.000000 13 O 2.261748 3.872898 0.000000 14 O 3.346983 2.264931 4.640172 0.000000 15 C 2.690229 4.580516 1.453557 5.426769 0.000000 16 H 2.488403 5.185403 2.103615 5.627006 1.095115 17 H 2.910613 4.085755 2.076956 5.159932 1.094854 18 H 3.710612 5.340943 2.003582 6.386205 1.094879 19 C 3.941541 2.699831 5.396892 1.455385 5.863035 20 H 4.669189 3.689031 6.316630 2.006063 6.816065 21 H 4.612910 2.423036 5.718699 2.110736 6.144621 22 H 3.381873 3.023100 5.012085 2.068636 5.247160 16 17 18 19 20 16 H 0.000000 17 H 1.804244 0.000000 18 H 1.816633 1.814034 0.000000 19 C 6.003375 5.370566 6.875580 0.000000 20 H 6.860680 6.379415 7.851576 1.094572 0.000000 21 H 6.439912 5.512184 7.088252 1.095227 1.817138 22 H 5.264378 4.725492 6.300790 1.095669 1.813892 21 22 21 H 0.000000 22 H 1.807650 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2726101 0.7625806 0.6030864 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1297237687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000354 0.000043 0.000186 Rot= 1.000000 0.000058 0.000007 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206214643321 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.52D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=3.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.72D-05 Max=8.27D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=4.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.80D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=1.78D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094440 -0.000051290 -0.000147056 2 1 -0.000014117 -0.000008989 -0.000021594 3 6 -0.000096159 0.000033709 0.000042122 4 1 -0.000012306 0.000006689 0.000013849 5 6 -0.000012118 -0.000000802 0.000075733 6 1 0.000007693 -0.000006192 0.000011201 7 6 0.000018695 -0.000070007 -0.000108609 8 1 0.000011629 -0.000008413 -0.000014631 9 6 -0.000075723 0.000053376 0.000069185 10 6 -0.000015931 -0.000104962 -0.000114585 11 8 -0.000147749 0.000110496 0.000061086 12 8 -0.000315703 -0.000111378 -0.000341886 13 8 -0.000098983 0.000108741 0.000094160 14 8 0.000374090 -0.000074298 0.000100825 15 6 -0.000118988 0.000133285 0.000042701 16 1 -0.000008450 0.000013009 0.000003390 17 1 -0.000014308 0.000010004 0.000003079 18 1 -0.000009162 0.000013951 0.000002533 19 6 0.000482708 -0.000044239 0.000177170 20 1 0.000038940 0.000002558 0.000014775 21 1 0.000046584 0.000011340 0.000013437 22 1 0.000053796 -0.000016588 0.000023113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482708 RMS 0.000114781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 13 Maximum DWI gradient std dev = 0.013629914 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 9.56409 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578182 1.776334 -0.456724 2 1 0 2.592966 1.902243 -0.753172 3 6 0 0.371508 2.192554 -0.871849 4 1 0 -0.016777 2.808152 -1.648053 5 6 0 -0.394389 1.435413 0.212053 6 1 0 -0.901445 2.083966 0.959387 7 6 0 1.028694 0.944586 0.700409 8 1 0 1.292677 1.330282 1.708909 9 6 0 -1.339471 0.373743 -0.288440 10 6 0 1.262119 -0.543140 0.675703 11 8 0 -1.268863 -0.349200 -1.250717 12 8 0 0.933789 -1.344779 1.518517 13 8 0 -2.414788 0.345347 0.571444 14 8 0 1.948554 -0.895925 -0.455863 15 6 0 -3.429692 -0.664561 0.320498 16 1 0 -3.679541 -0.699803 -0.745155 17 1 0 -3.047015 -1.630806 0.664962 18 1 0 -4.271046 -0.318360 0.929602 19 6 0 2.119808 -2.320329 -0.700790 20 1 0 2.966525 -2.347525 -1.393923 21 1 0 2.331863 -2.854043 0.231765 22 1 0 1.199496 -2.688876 -1.167280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064669 0.000000 3 C 1.342248 2.243488 0.000000 4 H 2.242277 2.903831 1.064057 0.000000 5 C 2.110575 3.173937 1.527974 2.342433 0.000000 6 H 2.872031 3.895740 2.232852 2.847073 1.111861 7 C 1.527317 2.340288 2.112182 3.175084 1.582583 8 H 2.229450 2.842488 2.872696 3.894607 2.257836 9 C 3.241648 4.244566 2.564349 3.086165 1.506923 10 C 2.600432 3.129335 3.266823 4.273941 2.621768 11 O 3.640602 4.497806 3.048749 3.419717 2.467640 12 O 3.749422 4.296113 4.306128 5.308255 3.346697 13 O 4.364477 5.408893 3.641252 4.091702 2.323665 14 O 2.697804 2.886764 3.492681 4.359361 3.372037 15 C 5.625019 6.634279 4.902440 5.251944 3.692522 16 H 5.818771 6.790806 4.979235 5.151389 4.033314 17 H 5.853139 6.804625 5.354079 5.851215 4.079614 18 H 6.365776 7.407932 5.577026 5.875217 4.314981 19 C 4.139514 4.249322 4.842719 5.635922 4.610864 20 H 4.451073 4.314005 5.255378 5.962020 5.309005 21 H 4.741566 4.864209 5.525314 6.411729 5.082546 22 H 4.537223 4.815767 4.959960 5.650467 4.631716 6 7 8 9 10 6 H 0.000000 7 C 2.256257 0.000000 8 H 2.438031 1.111540 0.000000 9 C 2.161898 2.629047 3.439850 0.000000 10 C 3.415140 1.506130 2.139664 2.922074 0.000000 11 O 3.307545 3.280174 4.259288 1.205657 3.186625 12 O 3.928996 2.433002 2.705735 3.374333 1.208619 13 O 2.337414 3.497612 4.001152 1.377139 3.784168 14 O 4.359494 2.360209 3.173707 3.528625 1.369705 15 C 3.788748 4.755091 5.311106 2.412033 4.706804 16 H 4.286333 5.192413 5.904797 2.614769 5.144258 17 H 4.299964 4.821339 5.356379 2.800517 4.444297 18 H 4.138389 5.452963 5.854942 3.249117 5.543546 19 C 5.593029 3.716659 4.451714 4.403937 2.405985 20 H 6.335407 4.356536 5.094664 5.212389 3.231742 21 H 5.947071 4.043199 4.557460 4.916087 2.584899 22 H 5.631757 4.088946 4.943155 4.074106 2.829256 11 12 13 14 15 11 O 0.000000 12 O 3.675801 0.000000 13 O 2.261816 3.868648 0.000000 14 O 3.358939 2.264817 4.651330 0.000000 15 C 2.690233 4.575796 1.453588 5.438915 0.000000 16 H 2.487948 5.179095 2.103657 5.638937 1.095118 17 H 2.911042 4.081320 2.076929 5.172235 1.094863 18 H 3.710505 5.337665 2.003616 6.398165 1.094870 19 C 3.958643 2.698826 5.411743 1.455418 5.880607 20 H 4.685331 3.690504 6.330305 2.005832 6.832511 21 H 4.630034 2.426565 5.734298 2.110446 6.164188 22 H 3.402034 3.015078 5.029186 2.069269 5.266945 16 17 18 19 20 16 H 0.000000 17 H 1.804241 0.000000 18 H 1.816642 1.814056 0.000000 19 C 6.021671 5.388579 6.892682 0.000000 20 H 6.877942 6.396512 7.867574 1.094579 0.000000 21 H 6.460039 5.533200 7.107396 1.095207 1.817200 22 H 5.285792 4.744415 6.320054 1.095634 1.813913 21 22 21 H 0.000000 22 H 1.807446 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2753285 0.7607468 0.6015629 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0356594309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000347 0.000058 0.000181 Rot= 1.000000 0.000056 0.000006 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206261294080 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.52D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=3.06D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.72D-05 Max=8.20D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.83D-06 Max=3.55D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=4.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.88D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=1.80D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085634 -0.000050585 -0.000134659 2 1 -0.000012669 -0.000008432 -0.000019619 3 6 -0.000087719 0.000024456 0.000033979 4 1 -0.000011219 0.000005484 0.000011817 5 6 -0.000011462 -0.000003499 0.000066667 6 1 0.000007075 -0.000005461 0.000009914 7 6 0.000015703 -0.000067374 -0.000099961 8 1 0.000010470 -0.000008034 -0.000013320 9 6 -0.000072446 0.000046270 0.000066605 10 6 -0.000016358 -0.000103310 -0.000108391 11 8 -0.000141315 0.000087953 0.000067065 12 8 -0.000310962 -0.000109206 -0.000344638 13 8 -0.000096129 0.000110577 0.000088965 14 8 0.000367382 -0.000058293 0.000108449 15 6 -0.000117823 0.000133911 0.000047369 16 1 -0.000008965 0.000012989 0.000003891 17 1 -0.000014046 0.000010103 0.000003337 18 1 -0.000008693 0.000014048 0.000003378 19 6 0.000462299 -0.000031089 0.000162397 20 1 0.000037542 0.000003401 0.000013840 21 1 0.000044089 0.000010414 0.000012480 22 1 0.000050880 -0.000014324 0.000020435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462299 RMS 0.000111118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.013742901 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 9.74126 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576019 1.774684 -0.460610 2 1 0 2.590007 1.899332 -0.760333 3 6 0 0.368587 2.193314 -0.871055 4 1 0 -0.021388 2.810744 -1.644949 5 6 0 -0.394837 1.435237 0.213970 6 1 0 -0.899586 2.082785 0.963664 7 6 0 1.029189 0.942553 0.697499 8 1 0 1.296618 1.327744 1.705360 9 6 0 -1.341679 0.375071 -0.286421 10 6 0 1.261540 -0.545272 0.672279 11 8 0 -1.272043 -0.347426 -1.249123 12 8 0 0.926297 -1.347944 1.511392 13 8 0 -2.416969 0.347940 0.573442 14 8 0 1.957331 -0.897008 -0.453951 15 6 0 -3.433310 -0.660439 0.322009 16 1 0 -3.682959 -0.695064 -0.743713 17 1 0 -3.052049 -1.627316 0.666294 18 1 0 -4.274286 -0.313185 0.931018 19 6 0 2.133922 -2.321263 -0.696096 20 1 0 2.980705 -2.346278 -1.389241 21 1 0 2.348287 -2.851881 0.237671 22 1 0 1.215244 -2.695083 -1.161536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064679 0.000000 3 C 1.342241 2.243522 0.000000 4 H 2.242273 2.903894 1.064054 0.000000 5 C 2.110582 3.173947 1.527998 2.342448 0.000000 6 H 2.872648 3.896547 2.233086 2.847106 1.111814 7 C 1.527312 2.340267 2.112146 3.175045 1.582526 8 H 2.229181 2.842395 2.871997 3.893712 2.257613 9 C 3.240713 4.243361 2.563749 3.085655 1.506935 10 C 2.600871 3.129423 3.267888 4.275311 2.622221 11 O 3.638209 4.494693 3.047943 3.419774 2.467391 12 O 3.749898 4.298077 4.304370 5.306154 3.342872 13 O 4.364495 5.408842 3.640233 4.089678 2.323887 14 O 2.698773 2.883342 3.499738 4.368206 3.379079 15 C 5.624562 6.633569 4.901196 5.249690 3.692675 16 H 5.816928 6.788318 4.977344 5.148787 4.033247 17 H 5.853421 6.804800 5.353635 5.850054 4.079780 18 H 6.365681 7.407727 5.575506 5.872110 4.315236 19 C 4.140469 4.245652 4.850610 5.646518 4.618888 20 H 4.451722 4.309684 5.263038 5.972673 5.316430 21 H 4.742267 4.860912 5.531950 6.420665 5.089663 22 H 4.538752 4.812440 4.969670 5.663662 4.641542 6 7 8 9 10 6 H 0.000000 7 C 2.256357 0.000000 8 H 2.437932 1.111609 0.000000 9 C 2.162046 2.628907 3.440260 0.000000 10 C 3.414975 1.506069 2.139317 2.922821 0.000000 11 O 3.307729 3.278575 4.258307 1.205672 3.185901 12 O 3.924762 2.432978 2.708148 3.368179 1.208628 13 O 2.337607 3.499280 4.003995 1.377080 3.786690 14 O 4.364719 2.360353 3.169966 3.539734 1.369758 15 C 3.789031 4.756519 5.314014 2.411926 4.709307 16 H 4.287043 5.192612 5.906428 2.614554 5.145438 17 H 4.299578 4.823039 5.359379 2.800462 4.447236 18 H 4.138881 5.455113 5.858944 3.249006 5.546727 19 C 5.599340 3.716858 4.447845 4.417901 2.405752 20 H 6.341090 4.356525 5.090299 5.225415 3.232494 21 H 5.952031 4.043413 4.552954 4.929882 2.586571 22 H 5.640656 4.089379 4.940531 4.090174 2.826076 11 12 13 14 15 11 O 0.000000 12 O 3.667993 0.000000 13 O 2.261887 3.864350 0.000000 14 O 3.370933 2.264718 4.662610 0.000000 15 C 2.690261 4.570937 1.453615 5.451338 0.000000 16 H 2.487731 5.172716 2.103684 5.651337 1.095119 17 H 2.911248 4.076699 2.076918 5.184803 1.094872 18 H 3.710479 5.334194 2.003640 6.410307 1.094860 19 C 3.975231 2.697909 5.426507 1.455445 5.898215 20 H 4.701161 3.692010 6.343960 2.005604 6.849089 21 H 4.646465 2.430278 5.749718 2.110147 6.183558 22 H 3.421368 3.007128 5.046098 2.069890 5.286751 16 17 18 19 20 16 H 0.000000 17 H 1.804235 0.000000 18 H 1.816652 1.814080 0.000000 19 C 6.040107 5.406659 6.909776 0.000000 20 H 6.895479 6.413755 7.883652 1.094586 0.000000 21 H 6.480038 5.553998 7.126302 1.095185 1.817259 22 H 5.307263 4.763494 6.339334 1.095603 1.813938 21 22 21 H 0.000000 22 H 1.807250 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2781946 0.7589137 0.6000574 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9454323769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000341 0.000071 0.000176 Rot= 1.000000 0.000055 0.000005 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206306239142 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.51D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=3.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.71D-05 Max=8.12D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.83D-06 Max=3.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=4.98D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=7.95D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.72D-09 Max=1.82D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078108 -0.000049591 -0.000123804 2 1 -0.000011424 -0.000007921 -0.000017906 3 6 -0.000080501 0.000017058 0.000027408 4 1 -0.000010284 0.000004503 0.000010152 5 6 -0.000010919 -0.000005598 0.000059090 6 1 0.000006540 -0.000004847 0.000008830 7 6 0.000013184 -0.000064993 -0.000092427 8 1 0.000009478 -0.000007706 -0.000012184 9 6 -0.000069339 0.000040158 0.000064365 10 6 -0.000016677 -0.000101802 -0.000103023 11 8 -0.000134385 0.000067846 0.000072868 12 8 -0.000304931 -0.000106706 -0.000346555 13 8 -0.000093970 0.000112637 0.000083456 14 8 0.000359388 -0.000044976 0.000114407 15 6 -0.000116194 0.000133823 0.000050952 16 1 -0.000009354 0.000012883 0.000004296 17 1 -0.000013692 0.000010149 0.000003550 18 1 -0.000008255 0.000014025 0.000004057 19 6 0.000443185 -0.000020177 0.000149603 20 1 0.000036297 0.000004084 0.000013152 21 1 0.000041691 0.000009539 0.000011711 22 1 0.000048271 -0.000012388 0.000018002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443185 RMS 0.000107769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 19 Maximum DWI gradient std dev = 0.014048180 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 9.91843 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573952 1.773026 -0.464326 2 1 0 2.587183 1.896492 -0.767116 3 6 0 0.365820 2.193874 -0.870400 4 1 0 -0.025735 2.812972 -1.642156 5 6 0 -0.395270 1.434999 0.215737 6 1 0 -0.897773 2.081687 0.967619 7 6 0 1.029621 0.940542 0.694703 8 1 0 1.300320 1.325196 1.701960 9 6 0 -1.343864 0.376266 -0.284401 10 6 0 1.260937 -0.547378 0.668867 11 8 0 -1.275169 -0.346038 -1.247333 12 8 0 0.918663 -1.351204 1.504033 13 8 0 -2.419185 0.350675 0.575381 14 8 0 1.966249 -0.897866 -0.451885 15 6 0 -3.437002 -0.656181 0.323670 16 1 0 -3.686623 -0.690212 -0.742076 17 1 0 -3.057119 -1.623689 0.667739 18 1 0 -4.277491 -0.307843 0.932718 19 6 0 2.147935 -2.321913 -0.691603 20 1 0 2.994908 -2.344742 -1.384601 21 1 0 2.364297 -2.849724 0.243266 22 1 0 1.230921 -2.700664 -1.156273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064689 0.000000 3 C 1.342234 2.243558 0.000000 4 H 2.242269 2.903958 1.064051 0.000000 5 C 2.110588 3.173956 1.528020 2.342463 0.000000 6 H 2.873180 3.897245 2.233287 2.847131 1.111774 7 C 1.527309 2.340247 2.112112 3.175009 1.582469 8 H 2.228950 2.842310 2.871398 3.892944 2.257418 9 C 3.239902 4.242315 2.563224 3.085206 1.506946 10 C 2.601226 3.129453 3.268798 4.276482 2.622626 11 O 3.636072 4.491916 3.047306 3.419987 2.467163 12 O 3.750287 4.299954 4.302458 5.303843 3.339020 13 O 4.364541 5.408842 3.639220 4.087662 2.324077 14 O 2.699577 2.879821 3.506477 4.376649 3.385963 15 C 5.624201 6.633005 4.900007 5.247498 3.692806 16 H 5.815354 6.786185 4.975612 5.146313 4.033229 17 H 5.853722 6.805044 5.353146 5.848834 4.079868 18 H 6.365621 7.407582 5.574061 5.869147 4.315461 19 C 4.141212 4.241884 4.858006 5.656450 4.626612 20 H 4.452195 4.305299 5.270250 5.982695 5.323611 21 H 4.742905 4.857687 5.538234 6.429090 5.096550 22 H 4.539864 4.808819 4.978616 5.675865 4.650873 6 7 8 9 10 6 H 0.000000 7 C 2.256444 0.000000 8 H 2.437857 1.111667 0.000000 9 C 2.162178 2.628780 3.440612 0.000000 10 C 3.414859 1.506015 2.139010 2.923496 0.000000 11 O 3.307913 3.277018 4.257287 1.205687 3.184995 12 O 3.920704 2.432987 2.710711 3.361797 1.208631 13 O 2.337723 3.500920 4.006693 1.377024 3.789266 14 O 4.369822 2.360441 3.166151 3.550819 1.369815 15 C 3.789231 4.757931 5.316743 2.411829 4.711860 16 H 4.287676 5.192942 5.908027 2.614452 5.146797 17 H 4.299129 4.824671 5.362165 2.800291 4.450175 18 H 4.139271 5.457156 5.862638 3.248930 5.549881 19 C 5.605447 3.716999 4.443984 4.431551 2.405539 20 H 6.346588 4.356484 5.085955 5.238251 3.233250 21 H 5.956895 4.043671 4.548603 4.943269 2.588308 22 H 5.649171 4.089623 4.937799 4.105750 2.822885 11 12 13 14 15 11 O 0.000000 12 O 3.659681 0.000000 13 O 2.261961 3.860053 0.000000 14 O 3.382904 2.264634 4.673987 0.000000 15 C 2.690309 4.565975 1.453639 5.463974 0.000000 16 H 2.487741 5.166292 2.103696 5.664123 1.095118 17 H 2.911227 4.071913 2.076921 5.197557 1.094882 18 H 3.710528 5.330574 2.003656 6.422580 1.094852 19 C 3.991310 2.697073 5.441190 1.455467 5.915823 20 H 4.716696 3.693524 6.357610 2.005381 6.865777 21 H 4.662193 2.434123 5.764942 2.109841 6.202674 22 H 3.439919 2.999296 5.062861 2.070495 5.306566 16 17 18 19 20 16 H 0.000000 17 H 1.804227 0.000000 18 H 1.816663 1.814103 0.000000 19 C 6.058635 5.424750 6.926831 0.000000 20 H 6.913261 6.431101 7.899792 1.094592 0.000000 21 H 6.499848 5.574504 7.144918 1.095161 1.817314 22 H 5.328763 4.782696 6.358622 1.095575 1.813964 21 22 21 H 0.000000 22 H 1.807061 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2811930 0.7570860 0.5985691 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8588642189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000334 0.000082 0.000173 Rot= 1.000000 0.000053 0.000004 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206349634182 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.51D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.92D-04 Max=3.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.71D-05 Max=8.04D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.82D-06 Max=3.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=5.01D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.02D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=1.84D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071733 -0.000048377 -0.000114345 2 1 -0.000010371 -0.000007446 -0.000016429 3 6 -0.000074370 0.000011169 0.000022175 4 1 -0.000009488 0.000003703 0.000008799 5 6 -0.000010458 -0.000007278 0.000052814 6 1 0.000006078 -0.000004345 0.000007919 7 6 0.000011104 -0.000062800 -0.000085889 8 1 0.000008636 -0.000007420 -0.000011206 9 6 -0.000066409 0.000034866 0.000062396 10 6 -0.000016806 -0.000100373 -0.000098335 11 8 -0.000127322 0.000050144 0.000078286 12 8 -0.000297715 -0.000103927 -0.000347540 13 8 -0.000092270 0.000114600 0.000077886 14 8 0.000350516 -0.000033978 0.000118971 15 6 -0.000114316 0.000133240 0.000053492 16 1 -0.000009632 0.000012724 0.000004608 17 1 -0.000013301 0.000010155 0.000003714 18 1 -0.000007857 0.000013925 0.000004572 19 6 0.000425223 -0.000011204 0.000138550 20 1 0.000035167 0.000004623 0.000012669 21 1 0.000039386 0.000008718 0.000011083 22 1 0.000045935 -0.000010720 0.000015810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425223 RMS 0.000104657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.014501419 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.09561 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.571966 1.771368 -0.467889 2 1 0 2.584475 1.893726 -0.773565 3 6 0 0.363185 2.194266 -0.869860 4 1 0 -0.029860 2.814892 -1.639625 5 6 0 -0.395691 1.434709 0.217378 6 1 0 -0.896002 2.080657 0.971302 7 6 0 1.029998 0.938551 0.692007 8 1 0 1.303817 1.322636 1.698692 9 6 0 -1.346025 0.377339 -0.282377 10 6 0 1.260319 -0.549461 0.665462 11 8 0 -1.278227 -0.345011 -1.245354 12 8 0 0.910929 -1.354545 1.496457 13 8 0 -2.421442 0.353546 0.577251 14 8 0 1.975271 -0.898529 -0.449684 15 6 0 -3.440756 -0.651804 0.325456 16 1 0 -3.690502 -0.685270 -0.740277 17 1 0 -3.062209 -1.619934 0.669279 18 1 0 -4.280666 -0.302362 0.934655 19 6 0 2.161836 -2.322317 -0.687286 20 1 0 3.009143 -2.342962 -1.379955 21 1 0 2.379870 -2.847588 0.248597 22 1 0 1.246530 -2.705683 -1.151482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064699 0.000000 3 C 1.342227 2.243597 0.000000 4 H 2.242265 2.904024 1.064049 0.000000 5 C 2.110593 3.173965 1.528040 2.342477 0.000000 6 H 2.873638 3.897849 2.233459 2.847147 1.111738 7 C 1.527309 2.340226 2.112081 3.174974 1.582413 8 H 2.228752 2.842232 2.870886 3.892285 2.257250 9 C 3.239198 4.241406 2.562764 3.084814 1.506958 10 C 2.601510 3.129432 3.269571 4.277483 2.622989 11 O 3.634159 4.489431 3.046827 3.420360 2.466953 12 O 3.750595 4.301746 4.300412 5.301349 3.335152 13 O 4.364613 5.408887 3.638204 4.085637 2.324240 14 O 2.700248 2.876232 3.512940 4.384747 3.392702 15 C 5.623925 6.632569 4.898863 5.245354 3.692917 16 H 5.814020 6.784369 4.974022 5.143954 4.033261 17 H 5.854029 6.805339 5.352606 5.847552 4.079874 18 H 6.365594 7.407494 5.572681 5.866306 4.315661 19 C 4.141779 4.238051 4.864976 5.665809 4.634069 20 H 4.452533 4.300880 5.277094 5.992197 5.330587 21 H 4.743502 4.854558 5.544209 6.437069 5.103212 22 H 4.540616 4.804943 4.986893 5.687196 4.659775 6 7 8 9 10 6 H 0.000000 7 C 2.256521 0.000000 8 H 2.437805 1.111716 0.000000 9 C 2.162296 2.628663 3.440913 0.000000 10 C 3.414788 1.505965 2.138738 2.924104 0.000000 11 O 3.308100 3.275484 4.256219 1.205700 3.183902 12 O 3.916810 2.433024 2.713404 3.355223 1.208631 13 O 2.337768 3.502547 4.009279 1.376970 3.791908 14 O 4.374810 2.360479 3.162269 3.561859 1.369875 15 C 3.789358 4.759330 5.319319 2.411740 4.714465 16 H 4.288250 5.193394 5.909608 2.614456 5.148317 17 H 4.298609 4.826232 5.364754 2.800006 4.453108 18 H 4.139574 5.459111 5.866074 3.248888 5.553020 19 C 5.611369 3.717091 4.440132 4.444906 2.405344 20 H 6.351926 4.356417 5.081615 5.250924 3.234001 21 H 5.961647 4.043960 4.544385 4.956247 2.590089 22 H 5.657358 4.089716 4.934990 4.120887 2.819711 11 12 13 14 15 11 O 0.000000 12 O 3.650903 0.000000 13 O 2.262037 3.855803 0.000000 14 O 3.394808 2.264562 4.685443 0.000000 15 C 2.690371 4.560948 1.453661 5.476775 0.000000 16 H 2.487961 5.159852 2.103694 5.677227 1.095116 17 H 2.910986 4.066999 2.076939 5.210442 1.094892 18 H 3.710647 5.326854 2.003663 6.434948 1.094844 19 C 4.006895 2.696309 5.455798 1.455484 5.933405 20 H 4.731962 3.695026 6.371269 2.005164 6.882560 21 H 4.677227 2.438056 5.779954 2.109533 6.221499 22 H 3.457742 2.991619 5.079510 2.071084 5.326388 16 17 18 19 20 16 H 0.000000 17 H 1.804217 0.000000 18 H 1.816675 1.814127 0.000000 19 C 6.077219 5.442817 6.943828 0.000000 20 H 6.931261 6.448522 7.915983 1.094598 0.000000 21 H 6.519425 5.594669 7.163211 1.095137 1.817365 22 H 5.350275 4.802005 6.377916 1.095551 1.813993 21 22 21 H 0.000000 22 H 1.806880 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843101 0.7552664 0.5970965 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.7756789396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000328 0.000092 0.000170 Rot= 1.000000 0.000051 0.000003 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206391600882 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.51D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=3.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.70D-05 Max=7.96D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.82D-06 Max=3.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=5.04D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.10D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=1.86D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066374 -0.000047003 -0.000106131 2 1 -0.000009489 -0.000007007 -0.000015157 3 6 -0.000069192 0.000006498 0.000018063 4 1 -0.000008812 0.000003049 0.000007709 5 6 -0.000010051 -0.000008651 0.000047654 6 1 0.000005682 -0.000003943 0.000007159 7 6 0.000009417 -0.000060779 -0.000080215 8 1 0.000007923 -0.000007164 -0.000010370 9 6 -0.000063666 0.000030248 0.000060632 10 6 -0.000016701 -0.000098959 -0.000094201 11 8 -0.000120386 0.000034761 0.000083168 12 8 -0.000289424 -0.000100922 -0.000347536 13 8 -0.000090844 0.000116244 0.000072427 14 8 0.000341050 -0.000024966 0.000122362 15 6 -0.000112334 0.000132324 0.000055073 16 1 -0.000009814 0.000012535 0.000004831 17 1 -0.000012910 0.000010132 0.000003824 18 1 -0.000007502 0.000013781 0.000004936 19 6 0.000408284 -0.000003895 0.000129006 20 1 0.000034118 0.000005038 0.000012357 21 1 0.000037178 0.000007956 0.000010559 22 1 0.000043848 -0.000009276 0.000013850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408284 RMS 0.000101716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.015053782 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.27278 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570048 1.769716 -0.471318 2 1 0 2.581864 1.891031 -0.779724 3 6 0 0.360658 2.194518 -0.869412 4 1 0 -0.033800 2.816556 -1.637309 5 6 0 -0.396101 1.434370 0.218915 6 1 0 -0.894268 2.079680 0.974758 7 6 0 1.030330 0.936576 0.689398 8 1 0 1.307139 1.320064 1.695539 9 6 0 -1.348161 0.378303 -0.280345 10 6 0 1.259694 -0.551523 0.662058 11 8 0 -1.281210 -0.344316 -1.243195 12 8 0 0.903137 -1.357954 1.488685 13 8 0 -2.423744 0.356548 0.579049 14 8 0 1.984368 -0.899024 -0.447364 15 6 0 -3.444565 -0.647320 0.327339 16 1 0 -3.694565 -0.680251 -0.738347 17 1 0 -3.067312 -1.616061 0.670896 18 1 0 -4.283820 -0.296758 0.936784 19 6 0 2.175622 -2.322510 -0.683119 20 1 0 3.023418 -2.340977 -1.375260 21 1 0 2.394992 -2.845485 0.253708 22 1 0 1.262077 -2.710197 -1.147146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064709 0.000000 3 C 1.342221 2.243637 0.000000 4 H 2.242261 2.904091 1.064046 0.000000 5 C 2.110597 3.173972 1.528059 2.342492 0.000000 6 H 2.874033 3.898370 2.233604 2.847154 1.111708 7 C 1.527311 2.340206 2.112052 3.174942 1.582358 8 H 2.228583 2.842158 2.870447 3.891720 2.257102 9 C 3.238586 4.240616 2.562362 3.084473 1.506969 10 C 2.601732 3.129368 3.270230 4.278337 2.623319 11 O 3.632437 4.487196 3.046494 3.420887 2.466761 12 O 3.750827 4.303454 4.298250 5.298700 3.331277 13 O 4.364709 5.408976 3.637178 4.083591 2.324378 14 O 2.700817 2.872608 3.519171 4.392551 3.399307 15 C 5.623723 6.632245 4.897752 5.243243 3.693010 16 H 5.812898 6.782829 4.972555 5.141691 4.033340 17 H 5.854336 6.805674 5.352013 5.846204 4.079802 18 H 6.365597 7.407459 5.571353 5.863561 4.315843 19 C 4.142208 4.234182 4.871585 5.674682 4.641290 20 H 4.452774 4.296455 5.283643 6.001283 5.337392 21 H 4.744078 4.851545 5.549914 6.444663 5.109655 22 H 4.541058 4.800848 4.994589 5.697768 4.668310 6 7 8 9 10 6 H 0.000000 7 C 2.256588 0.000000 8 H 2.437772 1.111758 0.000000 9 C 2.162403 2.628552 3.441169 0.000000 10 C 3.414756 1.505920 2.138497 2.924655 0.000000 11 O 3.308292 3.273961 4.255099 1.205712 3.182628 12 O 3.913069 2.433086 2.716207 3.348492 1.208626 13 O 2.337748 3.504174 4.011782 1.376921 3.794627 14 O 4.379687 2.360476 3.158327 3.572844 1.369937 15 C 3.789419 4.760725 5.321772 2.411658 4.717125 16 H 4.288777 5.193959 5.911184 2.614558 5.149989 17 H 4.298017 4.827729 5.367173 2.799612 4.456041 18 H 4.139802 5.460998 5.869296 3.248877 5.556161 19 C 5.617122 3.717141 4.436285 4.457989 2.405165 20 H 6.357126 4.356325 5.077267 5.263462 3.234739 21 H 5.966272 4.044270 4.540276 4.968825 2.591894 22 H 5.665265 4.089690 4.932129 4.135641 2.816576 11 12 13 14 15 11 O 0.000000 12 O 3.641703 0.000000 13 O 2.262116 3.851634 0.000000 14 O 3.406619 2.264501 4.696960 0.000000 15 C 2.690445 4.555901 1.453680 5.489703 0.000000 16 H 2.488373 5.153427 2.103680 5.690590 1.095112 17 H 2.910540 4.062002 2.076969 5.223421 1.094902 18 H 3.710826 5.323087 2.003663 6.447385 1.094836 19 C 4.022018 2.695612 5.470337 1.455496 5.950949 20 H 4.746991 3.696500 6.384946 2.004955 6.899429 21 H 4.691592 2.442039 5.794746 2.109224 6.240014 22 H 3.474900 2.984126 5.096073 2.071653 5.346219 16 17 18 19 20 16 H 0.000000 17 H 1.804204 0.000000 18 H 1.816687 1.814152 0.000000 19 C 6.095831 5.460842 6.960758 0.000000 20 H 6.949458 6.466008 7.932220 1.094604 0.000000 21 H 6.538740 5.614473 7.181166 1.095112 1.817411 22 H 5.371788 4.821414 6.397221 1.095530 1.814024 21 22 21 H 0.000000 22 H 1.806707 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2875341 0.7534554 0.5956376 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6955329975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000322 0.000101 0.000167 Rot= 1.000000 0.000050 0.000002 -0.000031 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206432232983 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.51D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.69D-05 Max=7.87D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.81D-06 Max=3.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.46D-07 Max=5.07D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.17D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=1.87D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061893 -0.000045525 -0.000098997 2 1 -0.000008755 -0.000006600 -0.000014063 3 6 -0.000064837 0.000002808 0.000014879 4 1 -0.000008244 0.000002514 0.000006837 5 6 -0.000009675 -0.000009805 0.000043437 6 1 0.000005342 -0.000003626 0.000006524 7 6 0.000008075 -0.000058901 -0.000075282 8 1 0.000007318 -0.000006933 -0.000009659 9 6 -0.000061107 0.000026197 0.000059014 10 6 -0.000016356 -0.000097531 -0.000090517 11 8 -0.000113763 0.000021559 0.000087410 12 8 -0.000280170 -0.000097742 -0.000346515 13 8 -0.000089560 0.000117438 0.000067196 14 8 0.000331176 -0.000017646 0.000124758 15 6 -0.000110339 0.000131178 0.000055795 16 1 -0.000009916 0.000012332 0.000004970 17 1 -0.000012544 0.000010086 0.000003882 18 1 -0.000007191 0.000013614 0.000005164 19 6 0.000392268 0.000001999 0.000120765 20 1 0.000033119 0.000005345 0.000012181 21 1 0.000035067 0.000007255 0.000010108 22 1 0.000041984 -0.000008017 0.000012111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392268 RMS 0.000098893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.015666683 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.44997 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.568184 1.768073 -0.474632 2 1 0 2.579332 1.888408 -0.785637 3 6 0 0.358218 2.194653 -0.869035 4 1 0 -0.037592 2.818005 -1.635167 5 6 0 -0.396503 1.433987 0.220368 6 1 0 -0.892566 2.078740 0.978028 7 6 0 1.030626 0.934616 0.686863 8 1 0 1.310315 1.317478 1.692485 9 6 0 -1.350272 0.379168 -0.278302 10 6 0 1.259072 -0.553567 0.658651 11 8 0 -1.284120 -0.343922 -1.240868 12 8 0 0.895322 -1.361417 1.480735 13 8 0 -2.426091 0.359671 0.580776 14 8 0 1.993516 -0.899377 -0.444939 15 6 0 -3.448428 -0.642737 0.329295 16 1 0 -3.698786 -0.675161 -0.736317 17 1 0 -3.072435 -1.612078 0.672574 18 1 0 -4.286964 -0.291039 0.939061 19 6 0 2.189293 -2.322523 -0.679079 20 1 0 3.037743 -2.338822 -1.370481 21 1 0 2.409662 -2.843427 0.258638 22 1 0 1.277570 -2.714264 -1.143245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064719 0.000000 3 C 1.342216 2.243678 0.000000 4 H 2.242256 2.904160 1.064044 0.000000 5 C 2.110600 3.173979 1.528076 2.342506 0.000000 6 H 2.874374 3.898823 2.233728 2.847153 1.111681 7 C 1.527314 2.340186 2.112024 3.174912 1.582304 8 H 2.228436 2.842087 2.870072 3.891234 2.256974 9 C 3.238053 4.239927 2.562009 3.084175 1.506980 10 C 2.601902 3.129265 3.270792 4.279069 2.623622 11 O 3.630878 4.485175 3.046292 3.421562 2.466583 12 O 3.750988 4.305078 4.295991 5.295917 3.327404 13 O 4.364827 5.409102 3.636137 4.081512 2.324495 14 O 2.701311 2.868972 3.525207 4.400110 3.405791 15 C 5.623583 6.632018 4.896665 5.241149 3.693087 16 H 5.811957 6.781525 4.971190 5.139502 4.033463 17 H 5.854642 6.806045 5.351368 5.844790 4.079658 18 H 6.365629 7.407470 5.570062 5.860885 4.316008 19 C 4.142530 4.230299 4.877889 5.683146 4.648302 20 H 4.452947 4.292046 5.289963 6.010043 5.344056 21 H 4.744650 4.848666 5.555387 6.451927 5.115886 22 H 4.541238 4.796567 5.001786 5.707682 4.676531 6 7 8 9 10 6 H 0.000000 7 C 2.256649 0.000000 8 H 2.437755 1.111794 0.000000 9 C 2.162499 2.628448 3.441388 0.000000 10 C 3.414760 1.505879 2.138282 2.925159 0.000000 11 O 3.308490 3.272438 4.253928 1.205723 3.181186 12 O 3.909467 2.433168 2.719106 3.341638 1.208618 13 O 2.337671 3.505811 4.014228 1.376874 3.797433 14 O 4.384460 2.360437 3.154330 3.583764 1.370002 15 C 3.789422 4.762123 5.324130 2.411581 4.719849 16 H 4.289268 5.194628 5.912764 2.614748 5.151803 17 H 4.297355 4.829178 5.369452 2.799120 4.458990 18 H 4.139965 5.462838 5.872351 3.248894 5.559322 19 C 5.622719 3.717158 4.432441 4.470825 2.405003 20 H 6.362207 4.356212 5.072899 5.275889 3.235457 21 H 5.970759 4.044592 4.536256 4.981017 2.593709 22 H 5.672933 4.089572 4.929237 4.150061 2.813499 11 12 13 14 15 11 O 0.000000 12 O 3.632132 0.000000 13 O 2.262195 3.847577 0.000000 14 O 3.418323 2.264450 4.708527 0.000000 15 C 2.690526 4.550876 1.453697 5.502732 0.000000 16 H 2.488956 5.147047 2.103654 5.704163 1.095107 17 H 2.909905 4.056975 2.077012 5.236472 1.094912 18 H 3.711059 5.319324 2.003657 6.459873 1.094829 19 C 4.036714 2.694974 5.484812 1.455505 5.968449 20 H 4.761819 3.697935 6.398652 2.004754 6.916383 21 H 4.705323 2.446038 5.809313 2.108916 6.258214 22 H 3.491462 2.976841 5.112575 2.072202 5.366065 16 17 18 19 20 16 H 0.000000 17 H 1.804190 0.000000 18 H 1.816699 1.814177 0.000000 19 C 6.114454 5.478821 6.977622 0.000000 20 H 6.967837 6.483556 7.948505 1.094609 0.000000 21 H 6.557778 5.633911 7.198782 1.095088 1.817454 22 H 5.393297 4.840925 6.416546 1.095512 1.814056 21 22 21 H 0.000000 22 H 1.806541 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2908550 0.7516521 0.5941905 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6180407979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000317 0.000109 0.000165 Rot= 1.000000 0.000049 0.000002 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206471601010 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.50D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.68D-05 Max=7.78D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=2.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.80D-06 Max=3.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.46D-07 Max=5.09D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.24D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=1.89D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058155 -0.000043982 -0.000092786 2 1 -0.000008148 -0.000006219 -0.000013120 3 6 -0.000061166 -0.000000102 0.000012460 4 1 -0.000007764 0.000002076 0.000006144 5 6 -0.000009340 -0.000010811 0.000040001 6 1 0.000005051 -0.000003385 0.000005994 7 6 0.000007020 -0.000057134 -0.000070987 8 1 0.000006805 -0.000006719 -0.000009054 9 6 -0.000058722 0.000022635 0.000057512 10 6 -0.000015776 -0.000096071 -0.000087199 11 8 -0.000107574 0.000010376 0.000090936 12 8 -0.000270067 -0.000094444 -0.000344477 13 8 -0.000088323 0.000118115 0.000062262 14 8 0.000321022 -0.000011756 0.000126296 15 6 -0.000108376 0.000129870 0.000055771 16 1 -0.000009949 0.000012128 0.000005034 17 1 -0.000012213 0.000010025 0.000003892 18 1 -0.000006920 0.000013437 0.000005276 19 6 0.000377071 0.000006697 0.000113642 20 1 0.000032150 0.000005562 0.000012120 21 1 0.000033052 0.000006615 0.000009702 22 1 0.000040323 -0.000006912 0.000010581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377071 RMS 0.000096144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.016309813 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.62715 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.566362 1.766442 -0.477846 2 1 0 2.576861 1.885854 -0.791343 3 6 0 0.355844 2.194691 -0.868715 4 1 0 -0.041270 2.819276 -1.633161 5 6 0 -0.396898 1.433560 0.221756 6 1 0 -0.890892 2.077822 0.981150 7 6 0 1.030893 0.932665 0.684391 8 1 0 1.313371 1.314880 1.689513 9 6 0 -1.352361 0.379945 -0.276246 10 6 0 1.258461 -0.555596 0.655238 11 8 0 -1.286959 -0.343798 -1.238386 12 8 0 0.887519 -1.364924 1.472625 13 8 0 -2.428485 0.362904 0.582433 14 8 0 2.002696 -0.899609 -0.442421 15 6 0 -3.452343 -0.638059 0.331301 16 1 0 -3.703143 -0.670003 -0.734216 17 1 0 -3.077587 -1.607991 0.674294 18 1 0 -4.290110 -0.285211 0.941447 19 6 0 2.202851 -2.322385 -0.675143 20 1 0 3.052126 -2.336528 -1.365586 21 1 0 2.423885 -2.841420 0.263425 22 1 0 1.293020 -2.717932 -1.139753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064729 0.000000 3 C 1.342210 2.243721 0.000000 4 H 2.242252 2.904229 1.064042 0.000000 5 C 2.110602 3.173985 1.528092 2.342519 0.000000 6 H 2.874669 3.899217 2.233832 2.847145 1.111658 7 C 1.527319 2.340165 2.111998 3.174883 1.582250 8 H 2.228309 2.842018 2.869748 3.890813 2.256860 9 C 3.237586 4.239325 2.561697 3.083913 1.506991 10 C 2.602027 3.129130 3.271274 4.279701 2.623902 11 O 3.629459 4.483336 3.046209 3.422372 2.466419 12 O 3.751083 4.306622 4.293648 5.293023 3.323540 13 O 4.364964 5.409263 3.635074 4.079389 2.324594 14 O 2.701754 2.865348 3.531083 4.407468 3.412164 15 C 5.623499 6.631875 4.895590 5.239055 3.693149 16 H 5.811168 6.780422 4.969904 5.137362 4.033623 17 H 5.854954 6.806455 5.350674 5.843309 4.079450 18 H 6.365684 7.407522 5.568796 5.858250 4.316159 19 C 4.142771 4.226424 4.883941 5.691270 4.655131 20 H 4.453083 4.287674 5.296109 6.018556 5.350606 21 H 4.745231 4.845932 5.560661 6.458910 5.121914 22 H 4.541195 4.792128 5.008556 5.717033 4.684487 6 7 8 9 10 6 H 0.000000 7 C 2.256703 0.000000 8 H 2.437752 1.111824 0.000000 9 C 2.162587 2.628350 3.441576 0.000000 10 C 3.414796 1.505842 2.138088 2.925627 0.000000 11 O 3.308693 3.270912 4.252707 1.205734 3.179596 12 O 3.905995 2.433267 2.722084 3.334693 1.208607 13 O 2.337543 3.507467 4.016637 1.376831 3.800331 14 O 4.389135 2.360367 3.150282 3.594619 1.370068 15 C 3.789372 4.763534 5.326419 2.411508 4.722649 16 H 4.289729 5.195391 5.914358 2.615015 5.153755 17 H 4.296628 4.830595 5.371625 2.798539 4.461973 18 H 4.140070 5.464648 5.875278 3.248935 5.562523 19 C 5.628176 3.717145 4.428597 4.483440 2.404855 20 H 6.367185 4.356078 5.068499 5.288232 3.236153 21 H 5.975100 4.044917 4.532306 4.992842 2.595519 22 H 5.680401 4.089385 4.926331 4.164196 2.810496 11 12 13 14 15 11 O 0.000000 12 O 3.622241 0.000000 13 O 2.262275 3.843659 0.000000 14 O 3.429915 2.264407 4.720130 0.000000 15 C 2.690612 4.545917 1.453712 5.515842 0.000000 16 H 2.489688 5.140743 2.103619 5.717908 1.095101 17 H 2.909102 4.051972 2.077065 5.249584 1.094923 18 H 3.711337 5.315616 2.003645 6.472402 1.094822 19 C 4.051026 2.694390 5.499231 1.455511 5.985908 20 H 4.776485 3.699322 6.412395 2.004563 6.933422 21 H 4.718465 2.450026 5.823655 2.108613 6.276103 22 H 3.507496 2.969778 5.129042 2.072731 5.385939 16 17 18 19 20 16 H 0.000000 17 H 1.804173 0.000000 18 H 1.816712 1.814203 0.000000 19 C 6.133076 5.496759 6.994425 0.000000 20 H 6.986387 6.501173 7.964844 1.094614 0.000000 21 H 6.576535 5.652995 7.216069 1.095063 1.817493 22 H 5.414805 4.860549 6.435905 1.095497 1.814091 21 22 21 H 0.000000 22 H 1.806382 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2942642 0.7498547 0.5927528 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5427952810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000311 0.000116 0.000163 Rot= 1.000000 0.000047 0.000002 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206509756746 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.50D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.67D-05 Max=7.68D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=2.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.79D-06 Max=3.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.46D-07 Max=5.11D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.32D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.68D-09 Max=1.91D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055035 -0.000042411 -0.000087357 2 1 -0.000007648 -0.000005867 -0.000012304 3 6 -0.000058071 -0.000002381 0.000010659 4 1 -0.000007360 0.000001716 0.000005597 5 6 -0.000009017 -0.000011695 0.000037204 6 1 0.000004799 -0.000003206 0.000005552 7 6 0.000006198 -0.000055482 -0.000067216 8 1 0.000006366 -0.000006519 -0.000008540 9 6 -0.000056513 0.000019487 0.000056065 10 6 -0.000014979 -0.000094555 -0.000084165 11 8 -0.000101887 0.000001041 0.000093715 12 8 -0.000259232 -0.000091070 -0.000341445 13 8 -0.000087060 0.000118241 0.000057664 14 8 0.000310663 -0.000007066 0.000127086 15 6 -0.000106467 0.000128441 0.000055118 16 1 -0.000009924 0.000011925 0.000005031 17 1 -0.000011921 0.000009950 0.000003858 18 1 -0.000006686 0.000013257 0.000005289 19 6 0.000362607 0.000010387 0.000107470 20 1 0.000031191 0.000005705 0.000012146 21 1 0.000031134 0.000006041 0.000009326 22 1 0.000038840 -0.000005938 0.000009247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362607 RMS 0.000093437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.016961182 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 10.80434 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.564570 1.764825 -0.480977 2 1 0 2.574435 1.883366 -0.796877 3 6 0 0.353520 2.194649 -0.868434 4 1 0 -0.044864 2.820402 -1.631260 5 6 0 -0.397287 1.433091 0.223094 6 1 0 -0.889242 2.076912 0.984155 7 6 0 1.031139 0.930722 0.681970 8 1 0 1.316331 1.312268 1.686609 9 6 0 -1.354430 0.380641 -0.274176 10 6 0 1.257870 -0.557613 0.651817 11 8 0 -1.289734 -0.343913 -1.235764 12 8 0 0.879758 -1.368468 1.464372 13 8 0 -2.430924 0.366236 0.584024 14 8 0 2.011894 -0.899740 -0.439819 15 6 0 -3.456313 -0.633289 0.333335 16 1 0 -3.707618 -0.664774 -0.732068 17 1 0 -3.082781 -1.603807 0.676041 18 1 0 -4.293269 -0.279272 0.943906 19 6 0 2.216303 -2.322119 -0.671288 20 1 0 3.066576 -2.334120 -1.360551 21 1 0 2.437675 -2.839469 0.268102 22 1 0 1.308438 -2.721251 -1.136645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064739 0.000000 3 C 1.342205 2.243764 0.000000 4 H 2.242247 2.904299 1.064040 0.000000 5 C 2.110604 3.173991 1.528108 2.342533 0.000000 6 H 2.874927 3.899562 2.233921 2.847129 1.111637 7 C 1.527325 2.340145 2.111973 3.174856 1.582196 8 H 2.228197 2.841951 2.869468 3.890447 2.256759 9 C 3.237174 4.238795 2.561418 3.083679 1.507001 10 C 2.602116 3.128967 3.271691 4.280251 2.624167 11 O 3.628158 4.481650 3.046229 3.423304 2.466267 12 O 3.751116 4.308085 4.291237 5.290037 3.319691 13 O 4.365117 5.409453 3.633986 4.077216 2.324678 14 O 2.702166 2.861752 3.536829 4.414662 3.418437 15 C 5.623462 6.631806 4.894519 5.236946 3.693199 16 H 5.810505 6.779484 4.968675 5.135247 4.033815 17 H 5.855276 6.806905 5.349938 5.841764 4.079190 18 H 6.365761 7.407610 5.567541 5.855631 4.316299 19 C 4.142956 4.222574 4.889787 5.699118 4.661800 20 H 4.453203 4.283354 5.302132 6.026893 5.357066 21 H 4.745835 4.843351 5.565766 6.465656 5.127748 22 H 4.540967 4.787555 5.014965 5.725905 4.692222 6 7 8 9 10 6 H 0.000000 7 C 2.256752 0.000000 8 H 2.437759 1.111851 0.000000 9 C 2.162668 2.628259 3.441740 0.000000 10 C 3.414859 1.505808 2.137912 2.926072 0.000000 11 O 3.308902 3.269381 4.251444 1.205743 3.177879 12 O 3.902642 2.433381 2.725129 3.327691 1.208594 13 O 2.337370 3.509148 4.019028 1.376791 3.803327 14 O 4.393717 2.360271 3.146186 3.605406 1.370136 15 C 3.789276 4.764967 5.328665 2.411438 4.725536 16 H 4.290164 5.196242 5.915974 2.615348 5.155841 17 H 4.295840 4.831999 5.373726 2.797882 4.465016 18 H 4.140124 5.466445 5.878114 3.248997 5.565783 19 C 5.633505 3.717108 4.424749 4.495859 2.404721 20 H 6.372075 4.355925 5.064059 5.300512 3.236822 21 H 5.979289 4.045240 4.528409 5.004321 2.597314 22 H 5.687702 4.089151 4.923424 4.178091 2.807576 11 12 13 14 15 11 O 0.000000 12 O 3.612083 0.000000 13 O 2.262356 3.839899 0.000000 14 O 3.441398 2.264372 4.731763 0.000000 15 C 2.690702 4.541063 1.453726 5.529019 0.000000 16 H 2.490547 5.134545 2.103575 5.731791 1.095094 17 H 2.908153 4.047045 2.077127 5.262753 1.094934 18 H 3.711653 5.312010 2.003629 6.484964 1.094815 19 C 4.065000 2.693854 5.513600 1.455514 6.003332 20 H 4.791026 3.700655 6.426181 2.004382 6.950551 21 H 4.731066 2.453978 5.837774 2.108314 6.293694 22 H 3.523074 2.962950 5.145493 2.073238 5.405856 16 17 18 19 20 16 H 0.000000 17 H 1.804155 0.000000 18 H 1.816724 1.814229 0.000000 19 C 6.151693 5.514668 7.011178 0.000000 20 H 7.005099 6.518870 7.981243 1.094619 0.000000 21 H 6.595017 5.671747 7.233044 1.095039 1.817527 22 H 5.436321 4.880299 6.455313 1.095483 1.814127 21 22 21 H 0.000000 22 H 1.806230 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2977545 0.7480603 0.5913224 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4693850729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000305 0.000122 0.000161 Rot= 1.000000 0.000046 0.000002 -0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206546736930 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.50D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.66D-05 Max=7.57D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.79D-06 Max=3.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 64 RMS=7.45D-07 Max=5.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.39D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.68D-09 Max=1.92D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052423 -0.000040837 -0.000082574 2 1 -0.000007234 -0.000005537 -0.000011592 3 6 -0.000055438 -0.000004162 0.000009354 4 1 -0.000007016 0.000001418 0.000005167 5 6 -0.000008717 -0.000012498 0.000034922 6 1 0.000004580 -0.000003078 0.000005179 7 6 0.000005568 -0.000053915 -0.000063890 8 1 0.000005986 -0.000006329 -0.000008099 9 6 -0.000054455 0.000016718 0.000054662 10 6 -0.000013992 -0.000092988 -0.000081355 11 8 -0.000096735 -0.000006633 0.000095722 12 8 -0.000247786 -0.000087657 -0.000337450 13 8 -0.000085726 0.000117822 0.000053417 14 8 0.000300153 -0.000003380 0.000127219 15 6 -0.000104607 0.000126909 0.000053944 16 1 -0.000009852 0.000011729 0.000004970 17 1 -0.000011670 0.000009865 0.000003785 18 1 -0.000006481 0.000013076 0.000005221 19 6 0.000348791 0.000013237 0.000102100 20 1 0.000030227 0.000005786 0.000012241 21 1 0.000029312 0.000005528 0.000008963 22 1 0.000037516 -0.000005074 0.000008096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348791 RMS 0.000090745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.017611463 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 10.98153 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.562800 1.763221 -0.484039 2 1 0 2.572038 1.880940 -0.802271 3 6 0 0.351230 2.194540 -0.868181 4 1 0 -0.048398 2.821408 -1.629437 5 6 0 -0.397672 1.432581 0.224396 6 1 0 -0.887609 2.075998 0.987071 7 6 0 1.031369 0.928781 0.679591 8 1 0 1.319213 1.309642 1.683759 9 6 0 -1.356483 0.381264 -0.272091 10 6 0 1.257308 -0.559620 0.648386 11 8 0 -1.292455 -0.344237 -1.233019 12 8 0 0.872068 -1.372041 1.455991 13 8 0 -2.433406 0.369657 0.585553 14 8 0 2.021097 -0.899788 -0.437143 15 6 0 -3.460341 -0.628428 0.335382 16 1 0 -3.712195 -0.659469 -0.729897 17 1 0 -3.088035 -1.599531 0.677801 18 1 0 -4.296453 -0.273221 0.946405 19 6 0 2.229659 -2.321746 -0.667496 20 1 0 3.081100 -2.331618 -1.355356 21 1 0 2.451048 -2.837575 0.272699 22 1 0 1.323837 -2.724263 -1.133891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064750 0.000000 3 C 1.342200 2.243809 0.000000 4 H 2.242243 2.904371 1.064038 0.000000 5 C 2.110605 3.173996 1.528123 2.342547 0.000000 6 H 2.875152 3.899866 2.233996 2.847108 1.111620 7 C 1.527332 2.340125 2.111949 3.174829 1.582143 8 H 2.228098 2.841883 2.869221 3.890123 2.256668 9 C 3.236810 4.238326 2.561167 3.083468 1.507011 10 C 2.602173 3.128779 3.272056 4.280735 2.624422 11 O 3.626958 4.480097 3.046341 3.424344 2.466125 12 O 3.751093 4.309470 4.288769 5.286977 3.315866 13 O 4.365285 5.409668 3.632869 4.074988 2.324748 14 O 2.702564 2.858200 3.542473 4.421727 3.424620 15 C 5.623467 6.631801 4.893443 5.234810 3.693239 16 H 5.809943 6.778680 4.967485 5.133135 4.034031 17 H 5.855616 6.807402 5.349166 5.840157 4.078888 18 H 6.365855 7.407729 5.566284 5.853004 4.316427 19 C 4.143104 4.218763 4.895468 5.706742 4.668331 20 H 4.453329 4.279100 5.308072 6.035110 5.363456 21 H 4.746469 4.840928 5.570729 6.472205 5.133398 22 H 4.540586 4.782873 5.021074 5.734375 4.699775 6 7 8 9 10 6 H 0.000000 7 C 2.256796 0.000000 8 H 2.437773 1.111874 0.000000 9 C 2.162743 2.628176 3.441887 0.000000 10 C 3.414947 1.505776 2.137750 2.926507 0.000000 11 O 3.309115 3.267844 4.250143 1.205751 3.176061 12 O 3.899400 2.433507 2.728231 3.320660 1.208579 13 O 2.337158 3.510859 4.021415 1.376754 3.806425 14 O 4.398211 2.360153 3.142046 3.616128 1.370205 15 C 3.789138 4.766428 5.330888 2.411373 4.728521 16 H 4.290576 5.197171 5.917617 2.615739 5.158060 17 H 4.295001 4.833410 5.375785 2.797162 4.468140 18 H 4.140132 5.468243 5.880888 3.249077 5.569120 19 C 5.638715 3.717051 4.420893 4.508107 2.404600 20 H 6.376888 4.355756 5.059570 5.312752 3.237465 21 H 5.983324 4.045552 4.524551 5.015478 2.599084 22 H 5.694864 4.088885 4.920525 4.191791 2.804748 11 12 13 14 15 11 O 0.000000 12 O 3.601709 0.000000 13 O 2.262437 3.836317 0.000000 14 O 3.452778 2.264342 4.743416 0.000000 15 C 2.690795 4.536352 1.453738 5.542255 0.000000 16 H 2.491515 5.128482 2.103523 5.745789 1.095086 17 H 2.907078 4.042245 2.077197 5.275980 1.094944 18 H 3.711999 5.308549 2.003609 6.497555 1.094808 19 C 4.078681 2.693361 5.527925 1.455515 6.020730 20 H 4.805479 3.701930 6.440015 2.004210 6.967776 21 H 4.743178 2.457875 5.851676 2.108021 6.311005 22 H 3.538266 2.956364 5.161947 2.073725 5.425831 16 17 18 19 20 16 H 0.000000 17 H 1.804135 0.000000 18 H 1.816737 1.814255 0.000000 19 C 6.170307 5.532566 7.027892 0.000000 20 H 7.023968 6.536658 7.997711 1.094623 0.000000 21 H 6.613237 5.690194 7.249729 1.095016 1.817559 22 H 5.457856 4.900190 6.474789 1.095471 1.814164 21 22 21 H 0.000000 22 H 1.806084 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3013197 0.7462661 0.5898971 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3974070299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000299 0.000127 0.000159 Rot= 1.000000 0.000045 0.000003 -0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206582566519 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.49D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.65D-05 Max=7.46D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.07D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.78D-06 Max=3.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.44D-07 Max=5.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.47D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=1.93D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050222 -0.000039279 -0.000078321 2 1 -0.000006892 -0.000005230 -0.000010965 3 6 -0.000053171 -0.000005546 0.000008442 4 1 -0.000006718 0.000001170 0.000004830 5 6 -0.000008431 -0.000013226 0.000033046 6 1 0.000004387 -0.000002990 0.000004862 7 6 0.000005079 -0.000052424 -0.000060928 8 1 0.000005656 -0.000006147 -0.000007720 9 6 -0.000052542 0.000014272 0.000053261 10 6 -0.000012846 -0.000091359 -0.000078715 11 8 -0.000092117 -0.000012813 0.000096967 12 8 -0.000235849 -0.000084234 -0.000332540 13 8 -0.000084283 0.000116876 0.000049526 14 8 0.000289523 -0.000000528 0.000126772 15 6 -0.000102780 0.000125276 0.000052351 16 1 -0.000009740 0.000011539 0.000004863 17 1 -0.000011454 0.000009770 0.000003679 18 1 -0.000006299 0.000012894 0.000005088 19 6 0.000335537 0.000015388 0.000097401 20 1 0.000029249 0.000005820 0.000012385 21 1 0.000027582 0.000005075 0.000008606 22 1 0.000036329 -0.000004303 0.000007111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335537 RMS 0.000088051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.018254073 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.15872 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.561041 1.761631 -0.487045 2 1 0 2.569660 1.878573 -0.807552 3 6 0 0.348961 2.194374 -0.867945 4 1 0 -0.051895 2.822315 -1.627667 5 6 0 -0.398054 1.432028 0.225673 6 1 0 -0.885992 2.075069 0.989924 7 6 0 1.031586 0.926840 0.677245 8 1 0 1.322033 1.307003 1.680952 9 6 0 -1.358524 0.381823 -0.269990 10 6 0 1.256779 -0.561621 0.644944 11 8 0 -1.295132 -0.344742 -1.230166 12 8 0 0.864471 -1.375638 1.447497 13 8 0 -2.435930 0.373154 0.587027 14 8 0 2.030294 -0.899767 -0.434401 15 6 0 -3.464429 -0.623477 0.337425 16 1 0 -3.716862 -0.654083 -0.727721 17 1 0 -3.093363 -1.595166 0.679560 18 1 0 -4.299670 -0.267053 0.948919 19 6 0 2.242927 -2.321284 -0.663749 20 1 0 3.095705 -2.329039 -1.349984 21 1 0 2.464027 -2.835740 0.277240 22 1 0 1.339231 -2.727007 -1.131463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064760 0.000000 3 C 1.342195 2.243854 0.000000 4 H 2.242238 2.904443 1.064036 0.000000 5 C 2.110606 3.174002 1.528138 2.342561 0.000000 6 H 2.875352 3.900136 2.234059 2.847082 1.111604 7 C 1.527340 2.340105 2.111926 3.174803 1.582089 8 H 2.228008 2.841816 2.869002 3.889834 2.256583 9 C 3.236486 4.237908 2.560937 3.083272 1.507022 10 C 2.602205 3.128570 3.272381 4.281169 2.624671 11 O 3.625846 4.478655 3.046532 3.425477 2.465994 12 O 3.751015 4.310778 4.286258 5.283859 3.312071 13 O 4.365464 5.409905 3.631722 4.072700 2.324807 14 O 2.702963 2.854704 3.548035 4.428689 3.430721 15 C 5.623507 6.631852 4.892356 5.232634 3.693270 16 H 5.809462 6.777985 4.966315 5.131006 4.034266 17 H 5.855982 6.807951 5.348363 5.838489 4.078554 18 H 6.365962 7.407874 5.565015 5.850349 4.316545 19 C 4.143234 4.215001 4.901018 5.714189 4.674741 20 H 4.453475 4.274922 5.313966 6.043256 5.369793 21 H 4.747139 4.838665 5.575572 6.478589 5.138873 22 H 4.540082 4.778101 5.026935 5.742510 4.707181 6 7 8 9 10 6 H 0.000000 7 C 2.256835 0.000000 8 H 2.437790 1.111895 0.000000 9 C 2.162811 2.628103 3.442022 0.000000 10 C 3.415057 1.505746 2.137598 2.926944 0.000000 11 O 3.309332 3.266306 4.248814 1.205758 3.174165 12 O 3.896264 2.433644 2.731378 3.313629 1.208562 13 O 2.336910 3.512603 4.023808 1.376720 3.809628 14 O 4.402622 2.360015 3.137863 3.626788 1.370275 15 C 3.788963 4.767926 5.333108 2.411310 4.731617 16 H 4.290967 5.198173 5.919293 2.616176 5.160413 17 H 4.294117 4.834845 5.377833 2.796390 4.471370 18 H 4.140098 5.470053 5.883627 3.249172 5.572548 19 C 5.643819 3.716977 4.417027 4.520208 2.404491 20 H 6.381634 4.355570 5.055026 5.324971 3.238078 21 H 5.987202 4.045850 4.520716 5.026338 2.600821 22 H 5.701915 4.088603 4.917643 4.205335 2.802020 11 12 13 14 15 11 O 0.000000 12 O 3.591172 0.000000 13 O 2.262517 3.832927 0.000000 14 O 3.464066 2.264319 4.755082 0.000000 15 C 2.690889 4.531819 1.453749 5.555541 0.000000 16 H 2.492572 5.122580 2.103465 5.759879 1.095077 17 H 2.905898 4.037619 2.077274 5.289267 1.094955 18 H 3.712370 5.305270 2.003586 6.510173 1.094802 19 C 4.092116 2.692907 5.542215 1.455515 6.038113 20 H 4.819880 3.703144 6.453901 2.004048 6.985102 21 H 4.754853 2.461702 5.865369 2.107735 6.328058 22 H 3.553139 2.950022 5.178422 2.074191 5.445881 16 17 18 19 20 16 H 0.000000 17 H 1.804114 0.000000 18 H 1.816750 1.814281 0.000000 19 C 6.188920 5.550469 7.044582 0.000000 20 H 7.042993 6.554553 8.014256 1.094627 0.000000 21 H 6.631211 5.708368 7.266148 1.094993 1.817586 22 H 5.479425 4.920239 6.494349 1.095461 1.814202 21 22 21 H 0.000000 22 H 1.805944 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3049545 0.7444687 0.5884750 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3264758298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000294 0.000132 0.000157 Rot= 1.000000 0.000044 0.000003 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206617261253 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.49D-02 Max=1.05D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.63D-05 Max=7.35D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.77D-06 Max=3.35D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.44D-07 Max=5.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.54D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=1.95D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048342 -0.000037747 -0.000074498 2 1 -0.000006606 -0.000004944 -0.000010407 3 6 -0.000051183 -0.000006618 0.000007832 4 1 -0.000006459 0.000000963 0.000004567 5 6 -0.000008159 -0.000013895 0.000031481 6 1 0.000004217 -0.000002936 0.000004589 7 6 0.000004702 -0.000050987 -0.000058256 8 1 0.000005362 -0.000005970 -0.000007391 9 6 -0.000050759 0.000012127 0.000051857 10 6 -0.000011584 -0.000089679 -0.000076202 11 8 -0.000088016 -0.000017672 0.000097464 12 8 -0.000223534 -0.000080820 -0.000326771 13 8 -0.000082703 0.000115429 0.000045972 14 8 0.000278800 0.000001640 0.000125812 15 6 -0.000100962 0.000123534 0.000050436 16 1 -0.000009595 0.000011355 0.000004718 17 1 -0.000011265 0.000009665 0.000003545 18 1 -0.000006133 0.000012711 0.000004906 19 6 0.000322770 0.000016962 0.000093256 20 1 0.000028246 0.000005813 0.000012566 21 1 0.000025945 0.000004679 0.000008247 22 1 0.000035258 -0.000003612 0.000006279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326771 RMS 0.000085342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 18 Maximum DWI gradient std dev = 0.018890894 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.33591 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559286 1.760053 -0.490003 2 1 0 2.567289 1.876261 -0.812743 3 6 0 0.346703 2.194162 -0.867718 4 1 0 -0.055372 2.823142 -1.625932 5 6 0 -0.398434 1.431432 0.226935 6 1 0 -0.884386 2.074116 0.992731 7 6 0 1.031796 0.924895 0.674926 8 1 0 1.324806 1.304349 1.678176 9 6 0 -1.360556 0.382323 -0.267874 10 6 0 1.256291 -0.563618 0.641490 11 8 0 -1.297779 -0.345400 -1.227220 12 8 0 0.856990 -1.379255 1.438905 13 8 0 -2.438493 0.376719 0.588452 14 8 0 2.039480 -0.899690 -0.431600 15 6 0 -3.468581 -0.618435 0.339452 16 1 0 -3.721609 -0.648608 -0.725556 17 1 0 -3.098779 -1.590718 0.681305 18 1 0 -4.302928 -0.260765 0.951427 19 6 0 2.256118 -2.320748 -0.660029 20 1 0 3.110395 -2.326397 -1.344423 21 1 0 2.476636 -2.833961 0.281750 22 1 0 1.354633 -2.729520 -1.129332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064770 0.000000 3 C 1.342191 2.243900 0.000000 4 H 2.242233 2.904515 1.064034 0.000000 5 C 2.110607 3.174007 1.528152 2.342576 0.000000 6 H 2.875529 3.900378 2.234113 2.847051 1.111591 7 C 1.527349 2.340085 2.111904 3.174778 1.582034 8 H 2.227925 2.841747 2.868803 3.889570 2.256504 9 C 3.236195 4.237535 2.560723 3.083086 1.507031 10 C 2.602216 3.128341 3.272676 4.281565 2.624919 11 O 3.624809 4.477312 3.046791 3.426690 2.465871 12 O 3.750888 4.312009 4.283714 5.280697 3.308312 13 O 4.365652 5.410160 3.630543 4.070350 2.324856 14 O 2.703374 2.851273 3.553535 4.435573 3.436746 15 C 5.623579 6.631952 4.891252 5.230409 3.693293 16 H 5.809043 6.777375 4.965150 5.128842 4.034513 17 H 5.856381 6.808558 5.347535 5.836765 4.078199 18 H 6.366080 7.408040 5.563723 5.847648 4.316652 19 C 4.143358 4.211298 4.906466 5.721499 4.681048 20 H 4.453656 4.270829 5.319840 6.051370 5.376089 21 H 4.747852 4.836561 5.580314 6.484837 5.144182 22 H 4.539481 4.773256 5.032594 5.750371 4.714470 6 7 8 9 10 6 H 0.000000 7 C 2.256869 0.000000 8 H 2.437808 1.111914 0.000000 9 C 2.162874 2.628041 3.442152 0.000000 10 C 3.415188 1.505718 2.137455 2.927394 0.000000 11 O 3.309552 3.264770 4.247464 1.205764 3.172218 12 O 3.893229 2.433789 2.734562 3.306625 1.208543 13 O 2.336631 3.514381 4.026216 1.376689 3.812935 14 O 4.406953 2.359860 3.133640 3.637390 1.370347 15 C 3.788755 4.769465 5.335339 2.411251 4.734833 16 H 4.291336 5.199242 5.921003 2.616651 5.162899 17 H 4.293195 4.836321 5.379895 2.795578 4.474725 18 H 4.140024 5.471884 5.886352 3.249278 5.576083 19 C 5.648823 3.716889 4.413147 4.532186 2.404394 20 H 6.386319 4.355370 5.050421 5.337183 3.238663 21 H 5.990924 4.046128 4.516893 5.036924 2.602520 22 H 5.708876 4.088315 4.914783 4.218759 2.799395 11 12 13 14 15 11 O 0.000000 12 O 3.580518 0.000000 13 O 2.262597 3.829742 0.000000 14 O 3.475276 2.264300 4.766756 0.000000 15 C 2.690983 4.527495 1.453758 5.568873 0.000000 16 H 2.493703 5.116865 2.103401 5.774045 1.095068 17 H 2.904632 4.033211 2.077355 5.302620 1.094966 18 H 3.712760 5.302208 2.003560 6.522815 1.094795 19 C 4.105348 2.692488 5.556473 1.455512 6.055494 20 H 4.834261 3.704298 6.467843 2.003896 7.002534 21 H 4.766144 2.465447 5.878861 2.107457 6.344878 22 H 3.567758 2.943927 5.194930 2.074637 5.466022 16 17 18 19 20 16 H 0.000000 17 H 1.804091 0.000000 18 H 1.816762 1.814308 0.000000 19 C 6.207541 5.568397 7.061260 0.000000 20 H 7.062171 6.572568 8.030885 1.094631 0.000000 21 H 6.648960 5.726303 7.282327 1.094971 1.817611 22 H 5.501042 4.940462 6.514008 1.095452 1.814241 21 22 21 H 0.000000 22 H 1.805810 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086543 0.7426653 0.5870544 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2562307435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000288 0.000137 0.000156 Rot= 1.000000 0.000043 0.000004 -0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206650829835 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.49D-02 Max=1.04D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.62D-05 Max=7.22D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.76D-06 Max=3.32D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.43D-07 Max=5.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.62D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.65D-09 Max=1.96D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046714 -0.000036250 -0.000071021 2 1 -0.000006365 -0.000004674 -0.000009903 3 6 -0.000049402 -0.000007440 0.000007457 4 1 -0.000006225 0.000000789 0.000004361 5 6 -0.000007895 -0.000014500 0.000030153 6 1 0.000004063 -0.000002906 0.000004348 7 6 0.000004403 -0.000049604 -0.000055825 8 1 0.000005096 -0.000005798 -0.000007101 9 6 -0.000049085 0.000010244 0.000050415 10 6 -0.000010219 -0.000087934 -0.000073782 11 8 -0.000084394 -0.000021360 0.000097252 12 8 -0.000210967 -0.000077433 -0.000320200 13 8 -0.000080975 0.000113513 0.000042751 14 8 0.000267994 0.000003241 0.000124402 15 6 -0.000099125 0.000121674 0.000048277 16 1 -0.000009422 0.000011175 0.000004543 17 1 -0.000011098 0.000009550 0.000003387 18 1 -0.000005976 0.000012521 0.000004687 19 6 0.000310413 0.000018071 0.000089569 20 1 0.000027215 0.000005777 0.000012762 21 1 0.000024393 0.000004334 0.000007882 22 1 0.000034283 -0.000002989 0.000005585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320200 RMS 0.000082608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.019524585 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.51310 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557529 1.758487 -0.492925 2 1 0 2.564917 1.873999 -0.817864 3 6 0 0.344446 2.193909 -0.867492 4 1 0 -0.058843 2.823903 -1.624215 5 6 0 -0.398813 1.430794 0.228188 6 1 0 -0.882788 2.073129 0.995509 7 6 0 1.031999 0.922943 0.672625 8 1 0 1.327542 1.301680 1.675424 9 6 0 -1.362583 0.382772 -0.265745 10 6 0 1.255849 -0.565613 0.638024 11 8 0 -1.300406 -0.346188 -1.224197 12 8 0 0.849643 -1.382889 1.430226 13 8 0 -2.441091 0.380340 0.589833 14 8 0 2.048645 -0.899568 -0.428746 15 6 0 -3.472798 -0.613302 0.341452 16 1 0 -3.726429 -0.643037 -0.723415 17 1 0 -3.104299 -1.586189 0.683027 18 1 0 -4.306233 -0.254353 0.953910 19 6 0 2.269242 -2.320149 -0.656323 20 1 0 3.125175 -2.323702 -1.338663 21 1 0 2.488898 -2.832234 0.286247 22 1 0 1.370056 -2.731832 -1.127470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064781 0.000000 3 C 1.342186 2.243946 0.000000 4 H 2.242229 2.904589 1.064032 0.000000 5 C 2.110607 3.174012 1.528167 2.342590 0.000000 6 H 2.875689 3.900596 2.234159 2.847016 1.111580 7 C 1.527358 2.340065 2.111882 3.174753 1.581980 8 H 2.227847 2.841677 2.868618 3.889324 2.256428 9 C 3.235932 4.237198 2.560521 3.082904 1.507041 10 C 2.602210 3.128094 3.272949 4.281934 2.625169 11 O 3.623839 4.476053 3.047108 3.427968 2.465756 12 O 3.750714 4.313165 4.281147 5.277505 3.304595 13 O 4.365846 5.410428 3.629331 4.067937 2.324895 14 O 2.703807 2.847916 3.558988 4.442397 3.442703 15 C 5.623679 6.632095 4.890126 5.228127 3.693310 16 H 5.808671 6.776829 4.963975 5.126626 4.034767 17 H 5.856822 6.809227 5.346690 5.834987 4.077832 18 H 6.366205 7.408223 5.562402 5.844888 4.316749 19 C 4.143490 4.207659 4.911838 5.728706 4.687265 20 H 4.453881 4.266827 5.325717 6.059484 5.382356 21 H 4.748608 4.834611 5.584971 6.490973 5.149335 22 H 4.538806 4.768357 5.038094 5.758012 4.721669 6 7 8 9 10 6 H 0.000000 7 C 2.256899 0.000000 8 H 2.437823 1.111932 0.000000 9 C 2.162932 2.627993 3.442282 0.000000 10 C 3.415337 1.505692 2.137317 2.927869 0.000000 11 O 3.309773 3.263241 4.246102 1.205769 3.170245 12 O 3.890291 2.433942 2.737776 3.299670 1.208523 13 O 2.336325 3.516194 4.028643 1.376662 3.816348 14 O 4.411206 2.359690 3.129379 3.647937 1.370420 15 C 3.788516 4.771050 5.337593 2.411195 4.738178 16 H 4.291684 5.200371 5.922750 2.617157 5.165520 17 H 4.292245 4.837852 5.381993 2.794736 4.478224 18 H 4.139913 5.473744 5.889078 3.249394 5.579733 19 C 5.653737 3.716790 4.409250 4.544060 2.404308 20 H 6.390951 4.355155 5.045751 5.349405 3.239220 21 H 5.994491 4.046382 4.513071 5.047263 2.604175 22 H 5.715768 4.088033 4.911949 4.232097 2.796876 11 12 13 14 15 11 O 0.000000 12 O 3.569794 0.000000 13 O 2.262677 3.826770 0.000000 14 O 3.486419 2.264284 4.778430 0.000000 15 C 2.691077 4.523405 1.453766 5.582248 0.000000 16 H 2.494893 5.111359 2.103334 5.788274 1.095059 17 H 2.903298 4.029057 2.077442 5.316044 1.094977 18 H 3.713163 5.299390 2.003533 6.535482 1.094789 19 C 4.118421 2.692100 5.570707 1.455508 6.072883 20 H 4.848653 3.705391 6.481840 2.003752 7.020079 21 H 4.777101 2.469099 5.892163 2.107186 6.361488 22 H 3.582182 2.938076 5.211485 2.075064 5.486269 16 17 18 19 20 16 H 0.000000 17 H 1.804067 0.000000 18 H 1.816774 1.814335 0.000000 19 C 6.226176 5.586367 7.077940 0.000000 20 H 7.081500 6.590714 8.047604 1.094634 0.000000 21 H 6.666505 5.744034 7.298292 1.094950 1.817632 22 H 5.522724 4.960872 6.533782 1.095444 1.814281 21 22 21 H 0.000000 22 H 1.805681 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3124151 0.7408527 0.5856337 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1863404034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000283 0.000142 0.000155 Rot= 1.000000 0.000043 0.000004 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206683275641 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.49D-02 Max=1.03D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.60D-05 Max=7.09D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.05D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.75D-06 Max=3.29D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.43D-07 Max=5.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.70D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.65D-09 Max=1.97D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045272 -0.000034792 -0.000067815 2 1 -0.000006158 -0.000004421 -0.000009441 3 6 -0.000047766 -0.000008067 0.000007252 4 1 -0.000006009 0.000000638 0.000004198 5 6 -0.000007638 -0.000015047 0.000028995 6 1 0.000003924 -0.000002894 0.000004131 7 6 0.000004161 -0.000048252 -0.000053579 8 1 0.000004850 -0.000005627 -0.000006842 9 6 -0.000047499 0.000008599 0.000048933 10 6 -0.000008791 -0.000086126 -0.000071420 11 8 -0.000081205 -0.000024025 0.000096370 12 8 -0.000198256 -0.000074083 -0.000312898 13 8 -0.000079092 0.000111169 0.000039836 14 8 0.000257122 0.000004382 0.000122590 15 6 -0.000097237 0.000119674 0.000045952 16 1 -0.000009224 0.000010997 0.000004346 17 1 -0.000010943 0.000009426 0.000003209 18 1 -0.000005823 0.000012321 0.000004442 19 6 0.000298399 0.000018800 0.000086247 20 1 0.000026150 0.000005716 0.000012966 21 1 0.000022922 0.000004037 0.000007510 22 1 0.000033385 -0.000002427 0.000005017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312898 RMS 0.000079847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.020161069 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.69029 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555765 1.756930 -0.495817 2 1 0 2.562535 1.871782 -0.822931 3 6 0 0.342184 2.193621 -0.867263 4 1 0 -0.062321 2.824610 -1.622505 5 6 0 -0.399192 1.430111 0.229438 6 1 0 -0.881196 2.072104 0.998271 7 6 0 1.032198 0.920982 0.670339 8 1 0 1.330249 1.298995 1.672687 9 6 0 -1.364609 0.383173 -0.263604 10 6 0 1.255456 -0.567610 0.634546 11 8 0 -1.303027 -0.347081 -1.221113 12 8 0 0.842445 -1.386538 1.421473 13 8 0 -2.443720 0.384008 0.591177 14 8 0 2.057786 -0.899411 -0.425845 15 6 0 -3.477084 -0.608077 0.343419 16 1 0 -3.731315 -0.637363 -0.721308 17 1 0 -3.109933 -1.581583 0.684715 18 1 0 -4.309591 -0.247814 0.956357 19 6 0 2.282308 -2.319500 -0.652617 20 1 0 3.140048 -2.320962 -1.332698 21 1 0 2.500840 -2.830557 0.290748 22 1 0 1.385511 -2.733973 -1.125850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064791 0.000000 3 C 1.342181 2.243993 0.000000 4 H 2.242224 2.904663 1.064030 0.000000 5 C 2.110607 3.174016 1.528182 2.342605 0.000000 6 H 2.875833 3.900794 2.234199 2.846979 1.111570 7 C 1.527367 2.340045 2.111860 3.174729 1.581924 8 H 2.227772 2.841606 2.868445 3.889092 2.256352 9 C 3.235694 4.236893 2.560326 3.082723 1.507050 10 C 2.602190 3.127831 3.273208 4.282285 2.625426 11 O 3.622928 4.474871 3.047474 3.429299 2.465649 12 O 3.750495 4.314245 4.278565 5.274293 3.300927 13 O 4.366046 5.410708 3.628086 4.065463 2.324927 14 O 2.704268 2.844637 3.564405 4.449177 3.448595 15 C 5.623802 6.632275 4.888975 5.225783 3.693322 16 H 5.808330 6.776332 4.962778 5.124347 4.035023 17 H 5.857309 6.809965 5.345832 5.833159 4.077462 18 H 6.366334 7.408419 5.561044 5.842056 4.316835 19 C 4.143637 4.204091 4.917155 5.735837 4.693404 20 H 4.454158 4.262920 5.331617 6.067624 5.388602 21 H 4.749409 4.832813 5.589558 6.497018 5.154341 22 H 4.538076 4.763415 5.043469 5.765477 4.728802 6 7 8 9 10 6 H 0.000000 7 C 2.256923 0.000000 8 H 2.437832 1.111949 0.000000 9 C 2.162985 2.627960 3.442414 0.000000 10 C 3.415504 1.505666 2.137182 2.928379 0.000000 11 O 3.309994 3.261725 4.244737 1.205772 3.168270 12 O 3.887447 2.434102 2.741012 3.292788 1.208501 13 O 2.335996 3.518042 4.031093 1.376638 3.819864 14 O 4.415385 2.359508 3.125081 3.658433 1.370494 15 C 3.788250 4.772685 5.339881 2.411142 4.741659 16 H 4.292008 5.201555 5.924536 2.617686 5.168277 17 H 4.291272 4.839451 5.384147 2.793874 4.481883 18 H 4.139766 5.475637 5.891820 3.249518 5.583510 19 C 5.658566 3.716679 4.405333 4.555851 2.404232 20 H 6.395534 4.354927 5.041012 5.361646 3.239750 21 H 5.997903 4.046609 4.509240 5.057377 2.605784 22 H 5.722607 4.087764 4.909144 4.245378 2.794465 11 12 13 14 15 11 O 0.000000 12 O 3.559043 0.000000 13 O 2.262756 3.824018 0.000000 14 O 3.497511 2.264273 4.790100 0.000000 15 C 2.691171 4.519573 1.453773 5.595662 0.000000 16 H 2.496127 5.106080 2.103262 5.802556 1.095050 17 H 2.901911 4.025190 2.077531 5.329543 1.094987 18 H 3.713577 5.296839 2.003504 6.548172 1.094783 19 C 4.131374 2.691742 5.584919 1.455503 6.090292 20 H 4.863083 3.706425 6.495893 2.003617 7.037740 21 H 4.787774 2.472651 5.905283 2.106924 6.377912 22 H 3.596466 2.932466 5.228097 2.075471 5.506634 16 17 18 19 20 16 H 0.000000 17 H 1.804042 0.000000 18 H 1.816786 1.814362 0.000000 19 C 6.244835 5.604395 7.094633 0.000000 20 H 7.100981 6.609001 8.064418 1.094637 0.000000 21 H 6.683869 5.761590 7.314066 1.094931 1.817650 22 H 5.544487 4.981483 6.553683 1.095437 1.814321 21 22 21 H 0.000000 22 H 1.805557 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3162332 0.7390284 0.5842118 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1165074711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000278 0.000146 0.000154 Rot= 1.000000 0.000042 0.000005 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206714598119 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.49D-02 Max=1.03D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.59D-05 Max=6.95D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.74D-06 Max=3.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.42D-07 Max=5.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.78D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=1.98D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043966 -0.000033370 -0.000064824 2 1 -0.000005976 -0.000004185 -0.000009011 3 6 -0.000046222 -0.000008538 0.000007169 4 1 -0.000005804 0.000000508 0.000004068 5 6 -0.000007386 -0.000015526 0.000027953 6 1 0.000003795 -0.000002895 0.000003931 7 6 0.000003954 -0.000046923 -0.000051479 8 1 0.000004620 -0.000005456 -0.000006607 9 6 -0.000045987 0.000007170 0.000047401 10 6 -0.000007336 -0.000084267 -0.000069088 11 8 -0.000078393 -0.000025800 0.000094865 12 8 -0.000185507 -0.000070761 -0.000304937 13 8 -0.000077041 0.000108429 0.000037208 14 8 0.000246199 0.000005155 0.000120429 15 6 -0.000095265 0.000117517 0.000043519 16 1 -0.000009005 0.000010817 0.000004137 17 1 -0.000010795 0.000009292 0.000003016 18 1 -0.000005668 0.000012107 0.000004182 19 6 0.000286657 0.000019222 0.000083213 20 1 0.000025049 0.000005637 0.000013166 21 1 0.000021530 0.000003783 0.000007128 22 1 0.000032546 -0.000001914 0.000004561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304937 RMS 0.000077054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.020814820 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.86748 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.553990 1.755381 -0.498685 2 1 0 2.560138 1.869608 -0.827957 3 6 0 0.339911 2.193303 -0.867026 4 1 0 -0.065813 2.825272 -1.620790 5 6 0 -0.399571 1.429384 0.230689 6 1 0 -0.879608 2.071033 1.001027 7 6 0 1.032395 0.919007 0.668062 8 1 0 1.332934 1.296295 1.669960 9 6 0 -1.366638 0.383533 -0.261453 10 6 0 1.255115 -0.569610 0.631056 11 8 0 -1.305653 -0.348059 -1.217981 12 8 0 0.835409 -1.390201 1.412656 13 8 0 -2.446378 0.387714 0.592489 14 8 0 2.066898 -0.899224 -0.422900 15 6 0 -3.481440 -0.602762 0.345346 16 1 0 -3.736262 -0.631579 -0.719243 17 1 0 -3.115690 -1.576905 0.686361 18 1 0 -4.313004 -0.241148 0.958757 19 6 0 2.295327 -2.318807 -0.648900 20 1 0 3.155014 -2.318183 -1.326523 21 1 0 2.512485 -2.828925 0.295269 22 1 0 1.401010 -2.735967 -1.124445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064802 0.000000 3 C 1.342177 2.244039 0.000000 4 H 2.242219 2.904737 1.064029 0.000000 5 C 2.110607 3.174021 1.528197 2.342621 0.000000 6 H 2.875964 3.900975 2.234233 2.846939 1.111562 7 C 1.527377 2.340025 2.111838 3.174705 1.581868 8 H 2.227700 2.841532 2.868277 3.888868 2.256277 9 C 3.235477 4.236616 2.560136 3.082537 1.507059 10 C 2.602158 3.127553 3.273460 4.282626 2.625692 11 O 3.622072 4.473758 3.047880 3.430669 2.465550 12 O 3.750236 4.315251 4.275976 5.271073 3.297314 13 O 4.366248 5.410997 3.626809 4.062928 2.324951 14 O 2.704763 2.841441 3.569798 4.455925 3.454427 15 C 5.623946 6.632489 4.887795 5.223372 3.693329 16 H 5.808011 6.775870 4.961551 5.121992 4.035275 17 H 5.857847 6.810774 5.344966 5.831283 4.077096 18 H 6.366465 7.408624 5.559644 5.839145 4.316910 19 C 4.143808 4.200596 4.922435 5.742917 4.699477 20 H 4.454494 4.259113 5.337551 6.075809 5.394835 21 H 4.750256 4.831161 5.594085 6.502988 5.159209 22 H 4.537310 4.758445 5.048752 5.772807 4.735887 6 7 8 9 10 6 H 0.000000 7 C 2.256942 0.000000 8 H 2.437834 1.111966 0.000000 9 C 2.163033 2.627944 3.442554 0.000000 10 C 3.415688 1.505641 2.137049 2.928933 0.000000 11 O 3.310214 3.260227 4.243376 1.205775 3.166316 12 O 3.884696 2.434268 2.744266 3.285998 1.208479 13 O 2.335645 3.519921 4.033567 1.376617 3.823482 14 O 4.419490 2.359313 3.120748 3.668883 1.370569 15 C 3.787958 4.774372 5.342210 2.411093 4.745280 16 H 4.292309 5.202790 5.926359 2.618233 5.171170 17 H 4.290284 4.841128 5.386372 2.793001 4.485716 18 H 4.139586 5.477567 5.894586 3.249647 5.587417 19 C 5.663317 3.716560 4.401394 4.567575 2.404166 20 H 6.400069 4.354685 5.036202 5.373917 3.240253 21 H 6.001165 4.046806 4.505392 5.067289 2.607343 22 H 5.729406 4.087516 4.906370 4.258628 2.792162 11 12 13 14 15 11 O 0.000000 12 O 3.548304 0.000000 13 O 2.262834 3.821490 0.000000 14 O 3.508566 2.264264 4.801759 0.000000 15 C 2.691265 4.516015 1.453779 5.609112 0.000000 16 H 2.497395 5.101047 2.103188 5.816882 1.095040 17 H 2.900485 4.021635 2.077624 5.343120 1.094997 18 H 3.713997 5.294573 2.003474 6.560883 1.094777 19 C 4.144244 2.691409 5.599113 1.455496 6.107730 20 H 4.877574 3.707401 6.509999 2.003491 7.055518 21 H 4.798208 2.476099 5.918229 2.106670 6.394172 22 H 3.610661 2.927093 5.244773 2.075860 5.527129 16 17 18 19 20 16 H 0.000000 17 H 1.804015 0.000000 18 H 1.816797 1.814389 0.000000 19 C 6.263525 5.622494 7.111347 0.000000 20 H 7.120612 6.627438 8.081328 1.094640 0.000000 21 H 6.701075 5.779002 7.329673 1.094912 1.817665 22 H 5.566345 5.002302 6.573721 1.095431 1.814362 21 22 21 H 0.000000 22 H 1.805438 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3201055 0.7371903 0.5827875 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0464686361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000273 0.000150 0.000154 Rot= 1.000000 0.000042 0.000006 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206744793840 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.49D-02 Max=1.02D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.82D-04 Max=3.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.57D-05 Max=7.06D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.73D-06 Max=3.21D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.41D-07 Max=5.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=8.86D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=1.99D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042748 -0.000031990 -0.000061991 2 1 -0.000005813 -0.000003960 -0.000008605 3 6 -0.000044724 -0.000008884 0.000007165 4 1 -0.000005605 0.000000393 0.000003960 5 6 -0.000007137 -0.000015942 0.000026984 6 1 0.000003675 -0.000002903 0.000003741 7 6 0.000003768 -0.000045595 -0.000049491 8 1 0.000004401 -0.000005285 -0.000006389 9 6 -0.000044528 0.000005936 0.000045813 10 6 -0.000005880 -0.000082360 -0.000066769 11 8 -0.000075901 -0.000026809 0.000092792 12 8 -0.000172820 -0.000067468 -0.000296392 13 8 -0.000074827 0.000105336 0.000034844 14 8 0.000235233 0.000005632 0.000117966 15 6 -0.000093179 0.000115181 0.000041037 16 1 -0.000008767 0.000010633 0.000003921 17 1 -0.000010645 0.000009147 0.000002809 18 1 -0.000005505 0.000011876 0.000003914 19 6 0.000275129 0.000019398 0.000080400 20 1 0.000023914 0.000005543 0.000013350 21 1 0.000020209 0.000003565 0.000006737 22 1 0.000031750 -0.000001444 0.000004204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296392 RMS 0.000074231 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 9 Maximum DWI gradient std dev = 0.021496276 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.04467 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.552200 1.753838 -0.501535 2 1 0 2.557722 1.867471 -0.832952 3 6 0 0.337623 2.192958 -0.866777 4 1 0 -0.069327 2.825898 -1.619062 5 6 0 -0.399951 1.428612 0.231945 6 1 0 -0.878021 2.069914 1.003784 7 6 0 1.032589 0.917017 0.665791 8 1 0 1.335601 1.293578 1.667236 9 6 0 -1.368673 0.383856 -0.259293 10 6 0 1.254830 -0.571616 0.627556 11 8 0 -1.308296 -0.349103 -1.214815 12 8 0 0.828544 -1.393876 1.403785 13 8 0 -2.449061 0.391451 0.593777 14 8 0 2.075976 -0.899016 -0.419917 15 6 0 -3.485865 -0.597356 0.347228 16 1 0 -3.741268 -0.625679 -0.717225 17 1 0 -3.121578 -1.572158 0.687956 18 1 0 -4.316472 -0.234353 0.961106 19 6 0 2.308305 -2.318077 -0.645161 20 1 0 3.170073 -2.315370 -1.320135 21 1 0 2.523858 -2.827332 0.299820 22 1 0 1.416560 -2.737835 -1.123230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064812 0.000000 3 C 1.342172 2.244087 0.000000 4 H 2.242215 2.904812 1.064027 0.000000 5 C 2.110606 3.174025 1.528212 2.342637 0.000000 6 H 2.876085 3.901143 2.234263 2.846897 1.111555 7 C 1.527388 2.340005 2.111816 3.174681 1.581810 8 H 2.227627 2.841456 2.868112 3.888648 2.256200 9 C 3.235278 4.236363 2.559948 3.082343 1.507067 10 C 2.602116 3.127260 3.273709 4.282964 2.625970 11 O 3.621266 4.472708 3.048320 3.432068 2.465457 12 O 3.749937 4.316183 4.273387 5.267853 3.293759 13 O 4.366450 5.411290 3.625500 4.060335 2.324967 14 O 2.705297 2.838332 3.575172 4.462651 3.460201 15 C 5.624109 6.632732 4.886586 5.220891 3.693332 16 H 5.807703 6.775430 4.960285 5.119555 4.035521 17 H 5.858441 6.811656 5.344097 5.829363 4.076741 18 H 6.366594 7.408836 5.558201 5.836150 4.316973 19 C 4.144009 4.197177 4.927691 5.749965 4.705491 20 H 4.454893 4.255406 5.343532 6.084053 5.401058 21 H 4.751148 4.829648 5.598561 6.508896 5.163945 22 H 4.536522 4.753458 5.053969 5.780038 4.742942 6 7 8 9 10 6 H 0.000000 7 C 2.256955 0.000000 8 H 2.437825 1.111984 0.000000 9 C 2.163076 2.627946 3.442704 0.000000 10 C 3.415887 1.505616 2.136916 2.929538 0.000000 11 O 3.310432 3.258755 4.242030 1.205776 3.164405 12 O 3.882037 2.434440 2.747531 3.279318 1.208455 13 O 2.335275 3.521831 4.036064 1.376599 3.827198 14 O 4.423525 2.359108 3.116381 3.679288 1.370646 15 C 3.787644 4.776111 5.344585 2.411047 4.749045 16 H 4.292583 5.204071 5.928220 2.618791 5.174200 17 H 4.289287 4.842890 5.388680 2.792123 4.489730 18 H 4.139373 5.479536 5.897383 3.249781 5.591458 19 C 5.667995 3.716434 4.397430 4.579247 2.404110 20 H 6.404560 4.354430 5.031320 5.386225 3.240731 21 H 6.004279 4.046970 4.501520 5.077020 2.608850 22 H 5.736179 4.087294 4.903626 4.271869 2.789967 11 12 13 14 15 11 O 0.000000 12 O 3.537613 0.000000 13 O 2.262912 3.819189 0.000000 14 O 3.519597 2.264257 4.813402 0.000000 15 C 2.691359 4.512747 1.453784 5.622596 0.000000 16 H 2.498688 5.096272 2.103112 5.831246 1.095031 17 H 2.899033 4.018415 2.077718 5.356778 1.095007 18 H 3.714420 5.292603 2.003443 6.573613 1.094771 19 C 4.157063 2.691100 5.613291 1.455489 6.125204 20 H 4.892146 3.708321 6.524155 2.003372 7.073414 21 H 4.808445 2.479440 5.931011 2.106425 6.410289 22 H 3.624814 2.921950 5.261518 2.076231 5.547763 16 17 18 19 20 16 H 0.000000 17 H 1.803988 0.000000 18 H 1.816807 1.814416 0.000000 19 C 6.282256 5.640676 7.128090 0.000000 20 H 7.140391 6.646026 8.098336 1.094642 0.000000 21 H 6.718144 5.796296 7.345131 1.094894 1.817678 22 H 5.588312 5.023335 6.593901 1.095425 1.814403 21 22 21 H 0.000000 22 H 1.805322 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3240288 0.7353364 0.5813603 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9759977194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000269 0.000154 0.000153 Rot= 1.000000 0.000041 0.000007 -0.000022 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206773857348 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.49D-02 Max=1.01D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.81D-04 Max=3.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.55D-05 Max=7.19D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.72D-06 Max=3.17D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.40D-07 Max=5.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.94D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=2.00D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041583 -0.000030638 -0.000059285 2 1 -0.000005663 -0.000003748 -0.000008216 3 6 -0.000043236 -0.000009133 0.000007207 4 1 -0.000005407 0.000000290 0.000003869 5 6 -0.000006888 -0.000016278 0.000026053 6 1 0.000003561 -0.000002915 0.000003556 7 6 0.000003591 -0.000044268 -0.000047583 8 1 0.000004189 -0.000005114 -0.000006183 9 6 -0.000043107 0.000004877 0.000044170 10 6 -0.000004446 -0.000080411 -0.000064440 11 8 -0.000073667 -0.000027159 0.000090206 12 8 -0.000160292 -0.000064188 -0.000287335 13 8 -0.000072449 0.000101918 0.000032716 14 8 0.000224237 0.000005877 0.000115240 15 6 -0.000090950 0.000112652 0.000038549 16 1 -0.000008512 0.000010443 0.000003703 17 1 -0.000010486 0.000008990 0.000002594 18 1 -0.000005331 0.000011622 0.000003646 19 6 0.000263762 0.000019377 0.000077750 20 1 0.000022741 0.000005438 0.000013513 21 1 0.000018954 0.000003379 0.000006336 22 1 0.000030983 -0.000001011 0.000003935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287335 RMS 0.000071379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 9 Maximum DWI gradient std dev = 0.022220180 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.22187 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550392 1.752299 -0.504371 2 1 0 2.555282 1.865369 -0.837925 3 6 0 0.335317 2.192589 -0.866515 4 1 0 -0.072866 2.826492 -1.617317 5 6 0 -0.400334 1.427795 0.233207 6 1 0 -0.876435 2.068743 1.006548 7 6 0 1.032782 0.915010 0.663521 8 1 0 1.338254 1.290845 1.664513 9 6 0 -1.370716 0.384146 -0.257129 10 6 0 1.254600 -0.573628 0.624045 11 8 0 -1.310967 -0.350194 -1.211629 12 8 0 0.821858 -1.397565 1.394867 13 8 0 -2.451763 0.395210 0.595046 14 8 0 2.085018 -0.898790 -0.416898 15 6 0 -3.490359 -0.591861 0.349064 16 1 0 -3.746329 -0.619656 -0.715257 17 1 0 -3.127599 -1.567348 0.689494 18 1 0 -4.319994 -0.227433 0.963401 19 6 0 2.321250 -2.317317 -0.641392 20 1 0 3.185224 -2.312525 -1.313533 21 1 0 2.534980 -2.825774 0.304413 22 1 0 1.432170 -2.739598 -1.122181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064822 0.000000 3 C 1.342167 2.244134 0.000000 4 H 2.242210 2.904888 1.064026 0.000000 5 C 2.110606 3.174029 1.528228 2.342654 0.000000 6 H 2.876197 3.901298 2.234289 2.846854 1.111550 7 C 1.527398 2.339985 2.111795 3.174657 1.581752 8 H 2.227555 2.841379 2.867948 3.888429 2.256120 9 C 3.235096 4.236131 2.559759 3.082139 1.507075 10 C 2.602067 3.126953 3.273959 4.283304 2.626263 11 O 3.620507 4.471718 3.048787 3.433485 2.465370 12 O 3.749601 4.317042 4.270805 5.264641 3.290268 13 O 4.366652 5.411587 3.624161 4.057688 2.324978 14 O 2.705873 2.835311 3.580535 4.469362 3.465921 15 C 5.624288 6.633001 4.885345 5.218339 3.693331 16 H 5.807400 6.775005 4.958975 5.117029 4.035756 17 H 5.859093 6.812613 5.343227 5.827401 4.076402 18 H 6.366721 7.409050 5.556710 5.833067 4.317025 19 C 4.144245 4.193835 4.932936 5.756995 4.711455 20 H 4.455357 4.251802 5.349564 6.092366 5.407275 21 H 4.752084 4.828268 5.602996 6.514755 5.168558 22 H 4.535725 4.748463 5.059142 5.787197 4.749980 6 7 8 9 10 6 H 0.000000 7 C 2.256962 0.000000 8 H 2.437804 1.112002 0.000000 9 C 2.163114 2.627968 3.442866 0.000000 10 C 3.416101 1.505592 2.136781 2.930202 0.000000 11 O 3.310647 3.257313 4.240704 1.205776 3.162555 12 O 3.879469 2.434616 2.750804 3.272761 1.208430 13 O 2.334888 3.523767 4.038582 1.376585 3.831007 14 O 4.427489 2.358893 3.111982 3.689654 1.370725 15 C 3.787308 4.777903 5.347008 2.411006 4.752956 16 H 4.292830 5.205394 5.930118 2.619358 5.177368 17 H 4.288288 4.844744 5.391082 2.791247 4.493933 18 H 4.139129 5.481544 5.900212 3.249918 5.595634 19 C 5.672603 3.716300 4.393439 4.590880 2.404064 20 H 6.409006 4.354162 5.026363 5.398575 3.241184 21 H 6.007250 4.047101 4.497619 5.086588 2.610306 22 H 5.742934 4.087102 4.900913 4.285121 2.787877 11 12 13 14 15 11 O 0.000000 12 O 3.527002 0.000000 13 O 2.262988 3.817112 0.000000 14 O 3.530619 2.264253 4.825023 0.000000 15 C 2.691452 4.509776 1.453788 5.636110 0.000000 16 H 2.499996 5.091767 2.103033 5.845642 1.095021 17 H 2.897564 4.015544 2.077813 5.370517 1.095016 18 H 3.714844 5.290937 2.003412 6.586359 1.094766 19 C 4.169862 2.690812 5.627453 1.455480 6.142720 20 H 4.906817 3.709188 6.538357 2.003260 7.091426 21 H 4.818526 2.482672 5.943636 2.106187 6.426280 22 H 3.638963 2.917030 5.278335 2.076586 5.568539 16 17 18 19 20 16 H 0.000000 17 H 1.803959 0.000000 18 H 1.816817 1.814443 0.000000 19 C 6.301033 5.658946 7.144866 0.000000 20 H 7.160318 6.664768 8.115438 1.094645 0.000000 21 H 6.735096 5.813495 7.360456 1.094877 1.817689 22 H 5.610400 5.044584 6.614228 1.095419 1.814443 21 22 21 H 0.000000 22 H 1.805211 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3280002 0.7334654 0.5799295 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9049046552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000265 0.000157 0.000153 Rot= 1.000000 0.000041 0.000008 -0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206801781809 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.49D-02 Max=9.96D-02 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.80D-04 Max=3.06D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.54D-05 Max=7.33D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.71D-06 Max=3.12D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.39D-07 Max=5.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=9.02D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.62D-09 Max=2.01D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040441 -0.000029321 -0.000056669 2 1 -0.000005518 -0.000003547 -0.000007839 3 6 -0.000041736 -0.000009295 0.000007268 4 1 -0.000005205 0.000000197 0.000003786 5 6 -0.000006628 -0.000016532 0.000025134 6 1 0.000003451 -0.000002927 0.000003374 7 6 0.000003419 -0.000042931 -0.000045734 8 1 0.000003980 -0.000004939 -0.000005988 9 6 -0.000041715 0.000003977 0.000042472 10 6 -0.000003067 -0.000078421 -0.000062085 11 8 -0.000071631 -0.000026955 0.000087162 12 8 -0.000148000 -0.000060912 -0.000277846 13 8 -0.000069908 0.000098213 0.000030798 14 8 0.000213224 0.000005944 0.000112295 15 6 -0.000088555 0.000109906 0.000036095 16 1 -0.000008240 0.000010242 0.000003491 17 1 -0.000010313 0.000008822 0.000002373 18 1 -0.000005143 0.000011343 0.000003383 19 6 0.000252503 0.000019203 0.000075212 20 1 0.000021533 0.000005324 0.000013646 21 1 0.000017760 0.000003220 0.000005926 22 1 0.000030231 -0.000000611 0.000003744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277846 RMS 0.000068500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.023002107 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.39906 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548567 1.750762 -0.507197 2 1 0 2.552818 1.863296 -0.842882 3 6 0 0.332993 2.192197 -0.866239 4 1 0 -0.076433 2.827061 -1.615550 5 6 0 -0.400718 1.426934 0.234476 6 1 0 -0.874848 2.067518 1.009323 7 6 0 1.032973 0.912984 0.661251 8 1 0 1.340894 1.288095 1.661786 9 6 0 -1.372771 0.384408 -0.254962 10 6 0 1.254427 -0.575650 0.620524 11 8 0 -1.313676 -0.351317 -1.208434 12 8 0 0.815355 -1.401266 1.385909 13 8 0 -2.454480 0.398984 0.596302 14 8 0 2.094021 -0.898551 -0.413846 15 6 0 -3.494921 -0.586280 0.350852 16 1 0 -3.751442 -0.613507 -0.713341 17 1 0 -3.133756 -1.562477 0.690968 18 1 0 -4.323569 -0.220391 0.965643 19 6 0 2.334169 -2.316529 -0.637584 20 1 0 3.200462 -2.309650 -1.306719 21 1 0 2.545874 -2.824246 0.309056 22 1 0 1.447845 -2.741270 -1.121275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064833 0.000000 3 C 1.342161 2.244181 0.000000 4 H 2.242206 2.904964 1.064024 0.000000 5 C 2.110605 3.174033 1.528244 2.342672 0.000000 6 H 2.876300 3.901443 2.234313 2.846810 1.111546 7 C 1.527409 2.339965 2.111773 3.174633 1.581693 8 H 2.227481 2.841298 2.867782 3.888207 2.256037 9 C 3.234929 4.235919 2.559569 3.081923 1.507083 10 C 2.602012 3.126633 3.274215 4.283650 2.626572 11 O 3.619793 4.470784 3.049275 3.434909 2.465290 12 O 3.749231 4.317830 4.268234 5.261443 3.286845 13 O 4.366852 5.411884 3.622795 4.054991 2.324981 14 O 2.706491 2.832378 3.585890 4.476064 3.471588 15 C 5.624481 6.633293 4.884073 5.215716 3.693328 16 H 5.807096 6.774588 4.957617 5.114410 4.035977 17 H 5.859804 6.813644 5.342361 5.825401 4.076084 18 H 6.366843 7.409266 5.555172 5.829896 4.317065 19 C 4.144518 4.190572 4.938179 5.764021 4.717374 20 H 4.455888 4.248302 5.355654 6.100755 5.413487 21 H 4.753061 4.827013 5.607393 6.520572 5.173055 22 H 4.534930 4.743470 5.064291 5.794311 4.757013 6 7 8 9 10 6 H 0.000000 7 C 2.256963 0.000000 8 H 2.437769 1.112021 0.000000 9 C 2.163147 2.628012 3.443043 0.000000 10 C 3.416330 1.505567 2.136643 2.930931 0.000000 11 O 3.310857 3.255909 4.239407 1.205774 3.160786 12 O 3.876992 2.434798 2.754081 3.266341 1.208404 13 O 2.334487 3.525726 4.041118 1.376574 3.834904 14 O 4.431383 2.358669 3.107550 3.699983 1.370805 15 C 3.786953 4.779746 5.349480 2.410968 4.757010 16 H 4.293048 5.206756 5.932049 2.619928 5.180672 17 H 4.287293 4.846692 5.393583 2.790378 4.498327 18 H 4.138854 5.483588 5.903074 3.250057 5.599943 19 C 5.677144 3.716160 4.389421 4.602485 2.404026 20 H 6.413407 4.353882 5.021332 5.410970 3.241616 21 H 6.010080 4.047196 4.493684 5.096013 2.611710 22 H 5.749678 4.086942 4.898229 4.298399 2.785891 11 12 13 14 15 11 O 0.000000 12 O 3.516501 0.000000 13 O 2.263063 3.815258 0.000000 14 O 3.541643 2.264250 4.836616 0.000000 15 C 2.691545 4.507109 1.453791 5.649651 0.000000 16 H 2.501313 5.087539 2.102954 5.860068 1.095012 17 H 2.896089 4.013030 2.077909 5.384336 1.095025 18 H 3.715268 5.289578 2.003381 6.599118 1.094760 19 C 4.182667 2.690544 5.641599 1.455470 6.160281 20 H 4.921602 3.710005 6.552599 2.003156 7.109550 21 H 4.828486 2.485795 5.956110 2.105958 6.442161 22 H 3.653145 2.912324 5.295225 2.076924 5.589462 16 17 18 19 20 16 H 0.000000 17 H 1.803930 0.000000 18 H 1.816826 1.814469 0.000000 19 C 6.319865 5.677310 7.161677 0.000000 20 H 7.180388 6.683662 8.132631 1.094647 0.000000 21 H 6.751951 5.830618 7.375664 1.094862 1.817697 22 H 5.632617 5.066048 6.634703 1.095414 1.814484 21 22 21 H 0.000000 22 H 1.805104 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3320171 0.7315766 0.5784949 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8330358897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000261 0.000161 0.000153 Rot= 1.000000 0.000040 0.000009 -0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206828559474 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.49D-02 Max=9.86D-02 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.79D-04 Max=3.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.52D-05 Max=7.46D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.70D-06 Max=3.07D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.38D-07 Max=5.11D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=9.10D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.02D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039295 -0.000028025 -0.000054114 2 1 -0.000005378 -0.000003355 -0.000007470 3 6 -0.000040196 -0.000009390 0.000007325 4 1 -0.000004998 0.000000110 0.000003707 5 6 -0.000006370 -0.000016696 0.000024203 6 1 0.000003345 -0.000002935 0.000003191 7 6 0.000003243 -0.000041571 -0.000043922 8 1 0.000003774 -0.000004763 -0.000005799 9 6 -0.000040316 0.000003215 0.000040705 10 6 -0.000001758 -0.000076393 -0.000059702 11 8 -0.000069737 -0.000026276 0.000083726 12 8 -0.000136022 -0.000057633 -0.000267991 13 8 -0.000067218 0.000094251 0.000029078 14 8 0.000202200 0.000005867 0.000109173 15 6 -0.000085977 0.000106933 0.000033708 16 1 -0.000007953 0.000010027 0.000003285 17 1 -0.000010118 0.000008640 0.000002147 18 1 -0.000004937 0.000011035 0.000003131 19 6 0.000241312 0.000018910 0.000072745 20 1 0.000020293 0.000005201 0.000013745 21 1 0.000016621 0.000003084 0.000005509 22 1 0.000029485 -0.000000236 0.000003620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267991 RMS 0.000065597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 19 Maximum DWI gradient std dev = 0.023857611 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.57625 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001479 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.661010 1.975826 -0.169844 2 1 0 2.464086 2.682693 -0.289403 3 6 0 0.480703 1.846949 -0.900571 4 1 0 0.302789 2.005252 -1.951851 5 6 0 -0.428494 1.297420 0.035322 6 1 0 -0.663878 1.787011 0.987793 7 6 0 1.512670 1.059287 0.901112 8 1 0 1.810493 1.345282 1.915911 9 6 0 -1.419237 0.281682 -0.391388 10 6 0 1.385312 -0.410921 0.745196 11 8 0 -1.407660 -0.455077 -1.349967 12 8 0 0.949361 -1.205118 1.548490 13 8 0 -2.444658 0.272568 0.527894 14 8 0 1.932553 -0.804716 -0.454975 15 6 0 -3.492412 -0.714876 0.334537 16 1 0 -3.787634 -0.759920 -0.719171 17 1 0 -3.118155 -1.684880 0.677663 18 1 0 -4.299335 -0.339851 0.972573 19 6 0 1.767896 -2.204170 -0.818242 20 1 0 2.561073 -2.357936 -1.556442 21 1 0 1.888681 -2.851310 0.057054 22 1 0 0.770240 -2.314900 -1.260141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076516 0.000000 3 C 1.394165 2.237365 0.000000 4 H 2.240799 2.809602 1.077916 0.000000 5 C 2.206435 3.223576 1.415810 2.232634 0.000000 6 H 2.604012 3.495373 2.208977 3.102190 1.096497 7 C 1.417390 2.226649 2.220682 3.240071 2.138789 8 H 2.184102 2.660688 3.154771 4.203369 2.924375 9 C 3.522375 4.566777 2.513782 2.893287 1.481681 10 C 2.570966 3.435782 2.936809 3.779393 2.590799 11 O 4.088853 5.095176 3.011179 3.056325 2.439065 12 O 3.684768 4.559311 3.941149 4.793424 3.232779 13 O 4.499382 5.529235 3.616203 4.086538 2.314707 14 O 2.808282 3.531567 3.055774 3.576687 3.199048 15 C 5.835412 6.885684 4.886112 5.199059 3.677834 16 H 6.121584 7.149845 5.004736 5.088933 4.010702 17 H 6.079429 7.153484 5.283600 5.677524 4.067063 18 H 6.495629 7.514800 5.580280 5.935597 4.306101 19 C 4.231337 4.964452 4.251495 4.599005 4.220644 20 H 4.638346 5.198340 4.737000 4.928854 4.983257 21 H 4.837825 5.574613 4.997308 5.489713 4.752024 22 H 4.515811 5.365388 4.187376 4.400079 4.020453 6 7 8 9 10 6 H 0.000000 7 C 2.296618 0.000000 8 H 2.679372 1.095585 0.000000 9 C 2.176861 3.297166 4.109261 0.000000 10 C 3.014786 1.483928 2.153044 3.104355 0.000000 11 O 3.323446 3.986099 4.925826 1.209058 3.491755 12 O 3.445251 2.421558 2.716815 3.403521 1.210819 13 O 2.382482 4.051995 4.602566 1.377190 3.896543 14 O 3.942091 2.343029 3.202888 3.524032 1.376575 15 C 3.832335 5.340366 5.904727 2.412084 4.904408 16 H 4.377035 5.833357 6.535638 2.608003 5.387536 17 H 4.263061 5.387479 5.916647 2.810082 4.680678 18 H 4.211926 5.978470 6.407773 3.246792 5.689636 19 C 5.010470 3.697495 4.480626 4.064417 2.409658 20 H 5.835583 4.337757 5.131708 4.916076 3.235865 21 H 5.375486 4.018281 4.590516 4.578107 2.585037 22 H 4.892400 4.075213 4.956446 3.505821 2.832813 11 12 13 14 15 11 O 0.000000 12 O 3.810402 0.000000 13 O 2.265214 3.839862 0.000000 14 O 3.475670 2.267346 4.613735 0.000000 15 C 2.692813 4.630698 1.452660 5.482850 0.000000 16 H 2.480950 5.270637 2.103518 5.726460 1.095210 17 H 2.923952 4.187266 2.075484 5.250449 1.094857 18 H 3.710695 5.350624 2.003153 6.410181 1.094924 19 C 3.664180 2.696205 5.068720 1.455179 5.587283 20 H 4.406171 3.683369 6.026720 2.005183 6.551346 21 H 4.311323 2.411774 5.362661 2.110128 5.796336 22 H 2.865355 3.025245 4.497514 2.068796 4.824239 16 17 18 19 20 16 H 0.000000 17 H 1.804134 0.000000 18 H 1.816671 1.814183 0.000000 19 C 5.741044 5.136233 6.594998 0.000000 20 H 6.600058 6.139859 7.585103 1.094402 0.000000 21 H 6.098934 5.178236 6.740708 1.095226 1.816287 22 H 4.846115 4.389946 5.881022 1.096746 1.815690 21 22 21 H 0.000000 22 H 1.809322 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2845614 0.7333045 0.6103284 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7731969718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.010406 -0.002809 -0.001963 Rot= 0.999994 -0.003322 0.000075 0.000259 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150864843032 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9962 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=1.51D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.55D-04 Max=6.63D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.52D-04 Max=2.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.53D-05 Max=5.05D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.92D-06 Max=7.26D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.21D-06 Max=1.24D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.72D-07 Max=4.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 33 RMS=6.52D-08 Max=9.22D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.11D-08 Max=1.23D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.02D-09 Max=2.04D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041522 -0.000051127 0.002857195 2 1 -0.000455540 0.000426583 0.000313305 3 6 -0.001592474 -0.002041797 0.000377204 4 1 0.000260119 -0.000511548 -0.000036154 5 6 -0.002994861 0.001471224 -0.003111899 6 1 0.000472128 -0.000701977 0.000078379 7 6 0.006688172 0.000317458 0.000486528 8 1 0.001052770 -0.000208819 -0.000115869 9 6 -0.001578415 0.000775779 -0.001090490 10 6 -0.000429977 0.000617935 0.000279711 11 8 -0.000294590 -0.000478935 -0.000276985 12 8 -0.000235193 0.000373671 -0.000088278 13 8 -0.000431404 -0.000149121 -0.000008828 14 8 -0.000250103 0.000226594 0.000103325 15 6 -0.000136765 -0.000167769 0.000106997 16 1 -0.000013650 -0.000018200 0.000009661 17 1 -0.000006045 -0.000013879 0.000005758 18 1 -0.000016110 -0.000022159 0.000007634 19 6 -0.000068938 0.000126966 0.000080195 20 1 -0.000001984 0.000013941 0.000009802 21 1 -0.000003339 0.000014034 0.000007881 22 1 -0.000005322 0.000001146 0.000004929 ------------------------------------------------------------------- Cartesian Forces: Max 0.006688172 RMS 0.001164833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000799 at pt 1 Maximum DWI gradient std dev = 0.020231050 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17722 NET REACTION COORDINATE UP TO THIS POINT = 0.17722 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660802 1.975659 -0.162902 2 1 0 2.452223 2.696965 -0.280148 3 6 0 0.476949 1.841877 -0.899441 4 1 0 0.310233 1.990190 -1.954552 5 6 0 -0.435947 1.300854 0.027172 6 1 0 -0.650745 1.769033 0.995273 7 6 0 1.529348 1.059977 0.902283 8 1 0 1.842178 1.339539 1.914172 9 6 0 -1.423155 0.283625 -0.394120 10 6 0 1.384250 -0.409429 0.745852 11 8 0 -1.408214 -0.455975 -1.350492 12 8 0 0.948913 -1.204435 1.548357 13 8 0 -2.445476 0.272291 0.527876 14 8 0 1.932090 -0.804301 -0.454779 15 6 0 -3.492757 -0.715300 0.334808 16 1 0 -3.788058 -0.760475 -0.718903 17 1 0 -3.118330 -1.685274 0.677829 18 1 0 -4.299807 -0.340503 0.972811 19 6 0 1.767724 -2.203844 -0.818039 20 1 0 2.561002 -2.357503 -1.556139 21 1 0 1.888575 -2.850899 0.057287 22 1 0 0.770112 -2.314853 -1.259972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077207 0.000000 3 C 1.400677 2.239734 0.000000 4 H 2.243715 2.809143 1.078449 0.000000 5 C 2.210847 3.222591 1.408792 2.226926 0.000000 6 H 2.593707 3.480828 2.206114 3.110283 1.096608 7 C 1.410806 2.220264 2.228255 3.242383 2.164769 8 H 2.179859 2.651377 3.167430 4.211559 2.958398 9 C 3.525229 4.566810 2.508764 2.889973 1.478791 10 C 2.567286 3.441355 2.932330 3.768801 2.598977 11 O 4.091708 5.098003 3.006229 3.049864 2.435099 12 O 3.680787 4.563365 3.936303 4.783713 3.241653 13 O 4.498907 5.524437 3.611288 4.087489 2.312327 14 O 2.808375 3.543995 3.052445 3.562151 3.204926 15 C 5.835079 6.882187 4.880685 5.198420 3.674725 16 H 6.122552 7.147552 4.999511 5.088121 4.005290 17 H 6.078599 7.152118 5.277746 5.673932 4.066386 18 H 6.494869 7.509063 5.575438 5.937513 4.303220 19 C 4.231889 4.977529 4.247421 4.583215 4.225335 20 H 4.639802 5.214176 4.733849 4.911937 4.987199 21 H 4.836944 5.586623 4.993012 5.474925 4.758294 22 H 4.517233 5.376605 4.182623 4.384897 4.023016 6 7 8 9 10 6 H 0.000000 7 C 2.294388 0.000000 8 H 2.691376 1.095416 0.000000 9 C 2.175653 3.316724 4.135888 0.000000 10 C 2.991506 1.484815 2.152570 3.108276 0.000000 11 O 3.320697 4.000297 4.944385 1.209081 3.492087 12 O 3.421450 2.425258 2.720946 3.407968 1.210606 13 O 2.383224 4.069381 4.630854 1.376716 3.896031 14 O 3.923740 2.340801 3.196258 3.527738 1.377523 15 C 3.832121 5.356787 5.931128 2.410899 4.903846 16 H 4.379445 5.849538 6.560693 2.605454 5.387161 17 H 4.256992 5.402563 5.940090 2.810561 4.680345 18 H 4.215009 5.995446 6.436822 3.245484 5.689004 19 C 4.992078 3.697141 4.475051 4.068036 2.410961 20 H 5.818361 4.334434 5.121317 4.919284 3.237113 21 H 5.354599 4.017214 4.583661 4.582201 2.586357 22 H 4.876791 4.079371 4.957732 3.508876 2.833927 11 12 13 14 15 11 O 0.000000 12 O 3.810454 0.000000 13 O 2.265955 3.839789 0.000000 14 O 3.475811 2.267002 4.613865 0.000000 15 C 2.693103 4.630376 1.452380 5.482730 0.000000 16 H 2.480984 5.270337 2.103233 5.726410 1.095239 17 H 2.923997 4.187062 2.075398 5.250300 1.094856 18 H 3.711116 5.350392 2.003004 6.410122 1.094921 19 C 3.664032 2.696127 5.068904 1.455230 5.587260 20 H 4.405993 3.683245 6.026920 2.005233 6.551375 21 H 4.311185 2.411866 5.362813 2.110135 5.796251 22 H 2.865087 3.025180 4.497747 2.068888 4.824307 16 17 18 19 20 16 H 0.000000 17 H 1.804065 0.000000 18 H 1.816634 1.814198 0.000000 19 C 5.741067 5.136152 6.595007 0.000000 20 H 6.600153 6.139814 7.585156 1.094392 0.000000 21 H 6.098893 5.178112 6.740649 1.095209 1.816245 22 H 4.846211 4.389922 5.881111 1.096749 1.815716 21 22 21 H 0.000000 22 H 1.809275 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2852097 0.7323593 0.6098487 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7179675668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000407 -0.000264 0.000143 Rot= 1.000000 -0.000037 -0.000032 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151680680350 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9962 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=1.51D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.59D-04 Max=6.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.53D-04 Max=2.08D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.48D-05 Max=4.78D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.92D-06 Max=6.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.16D-06 Max=1.09D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.45D-07 Max=3.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 33 RMS=6.12D-08 Max=1.11D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.20D-08 Max=1.44D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.10D-09 Max=1.92D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081329 -0.000037799 0.005388654 2 1 -0.000837760 0.000871461 0.000607707 3 6 -0.002875944 -0.003889131 0.000759371 4 1 0.000497301 -0.000977244 -0.000115049 5 6 -0.005748702 0.002711019 -0.006041015 6 1 0.000853710 -0.001244604 0.000292957 7 6 0.012859306 0.000484336 0.000908609 8 1 0.002054849 -0.000396920 -0.000186570 9 6 -0.003073493 0.001494500 -0.002133716 10 6 -0.000736285 0.001157540 0.000550597 11 8 -0.000584002 -0.000927591 -0.000537475 12 8 -0.000478466 0.000729902 -0.000149775 13 8 -0.000856382 -0.000285158 -0.000019018 14 8 -0.000492700 0.000436074 0.000215180 15 6 -0.000271363 -0.000335382 0.000209892 16 1 -0.000029092 -0.000037388 0.000017695 17 1 -0.000011523 -0.000025701 0.000011259 18 1 -0.000030909 -0.000042172 0.000015876 19 6 -0.000137252 0.000256073 0.000159160 20 1 -0.000004551 0.000028934 0.000019645 21 1 -0.000006905 0.000026916 0.000015301 22 1 -0.000008509 0.000002334 0.000010715 ------------------------------------------------------------------- Cartesian Forces: Max 0.012859306 RMS 0.002230952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001556 at pt 18 Maximum DWI gradient std dev = 0.011351047 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 0.35438 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660594 1.975593 -0.155906 2 1 0 2.439991 2.711227 -0.270752 3 6 0 0.473270 1.836820 -0.898389 4 1 0 0.317830 1.975180 -1.957066 5 6 0 -0.443353 1.304285 0.019184 6 1 0 -0.638117 1.751007 1.001854 7 6 0 1.546043 1.060553 0.903370 8 1 0 1.874364 1.333548 1.911961 9 6 0 -1.427173 0.285572 -0.396912 10 6 0 1.383363 -0.407956 0.746585 11 8 0 -1.408796 -0.456887 -1.351026 12 8 0 0.948430 -1.203713 1.548218 13 8 0 -2.446329 0.272012 0.527853 14 8 0 1.931603 -0.803875 -0.454565 15 6 0 -3.493121 -0.715745 0.335085 16 1 0 -3.788527 -0.761070 -0.718622 17 1 0 -3.118507 -1.685678 0.678010 18 1 0 -4.300295 -0.341171 0.973063 19 6 0 1.767543 -2.203503 -0.817828 20 1 0 2.560926 -2.357042 -1.555829 21 1 0 1.888464 -2.850480 0.057524 22 1 0 0.769978 -2.314806 -1.259800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077871 0.000000 3 C 1.407224 2.241987 0.000000 4 H 2.246596 2.808734 1.078935 0.000000 5 C 2.215379 3.221370 1.402045 2.221500 0.000000 6 H 2.583586 3.466452 2.203058 3.117578 1.096875 7 C 1.404452 2.214143 2.236017 3.244556 2.190637 8 H 2.175774 2.642379 3.180317 4.219462 2.992537 9 C 3.528251 4.566691 2.503903 2.886848 1.476080 10 C 2.563718 3.446845 2.928008 3.758248 2.607254 11 O 4.094683 5.100696 3.001357 3.043596 2.431313 12 O 3.676847 4.567292 3.931476 4.773891 3.250394 13 O 4.498504 5.519390 3.606501 4.088543 2.310031 14 O 2.808573 3.556429 3.049095 3.547523 3.210793 15 C 5.834822 6.878444 4.875377 5.197921 3.671702 16 H 6.123634 7.145059 4.994423 5.087532 4.000029 17 H 6.077839 7.150511 5.271990 5.670443 4.065756 18 H 6.494164 7.503044 5.570718 5.939547 4.300397 19 C 4.232543 4.990596 4.243329 4.567376 4.230039 20 H 4.641348 5.230048 4.730646 4.894959 4.991159 21 H 4.836162 5.598619 4.988720 5.460079 4.764548 22 H 4.518772 5.387779 4.177876 4.369737 4.025641 6 7 8 9 10 6 H 0.000000 7 C 2.292811 0.000000 8 H 2.704649 1.095251 0.000000 9 C 2.174087 3.336367 4.162846 0.000000 10 C 2.968613 1.485788 2.152212 3.112504 0.000000 11 O 3.317346 4.014474 4.963051 1.209098 3.492638 12 O 3.397944 2.428965 2.725318 3.412476 1.210376 13 O 2.383639 4.086789 4.659507 1.376246 3.895734 14 O 3.905385 2.338533 3.189404 3.531514 1.378434 15 C 3.831514 5.373208 5.957855 2.409688 4.903485 16 H 4.381284 5.865732 6.586025 2.602874 5.387018 17 H 4.250649 5.417619 5.963817 2.811031 4.680183 18 H 4.217771 6.012434 6.466268 3.244144 5.688560 19 C 4.973590 3.696708 4.469216 4.071716 2.412255 20 H 5.801007 4.331005 5.110517 4.922543 3.238318 21 H 5.333766 4.016079 4.576596 4.586369 2.587636 22 H 4.860930 4.083458 4.958852 3.511981 2.835119 11 12 13 14 15 11 O 0.000000 12 O 3.810496 0.000000 13 O 2.266706 3.839700 0.000000 14 O 3.475961 2.266635 4.613996 0.000000 15 C 2.693397 4.630031 1.452100 5.482603 0.000000 16 H 2.481045 5.270034 2.102963 5.726381 1.095270 17 H 2.924043 4.186828 2.075311 5.250134 1.094853 18 H 3.711543 5.350131 2.002847 6.410052 1.094921 19 C 3.663891 2.696052 5.069097 1.455279 5.587237 20 H 4.405817 3.683126 6.027126 2.005283 6.551404 21 H 4.311058 2.411985 5.362984 2.110140 5.796170 22 H 2.864828 3.025117 4.497995 2.068982 4.824383 16 17 18 19 20 16 H 0.000000 17 H 1.803997 0.000000 18 H 1.816595 1.814215 0.000000 19 C 5.741112 5.136064 6.595015 0.000000 20 H 6.600272 6.139765 7.585208 1.094384 0.000000 21 H 6.098873 5.177984 6.740592 1.095191 1.816203 22 H 4.846332 4.389900 5.881206 1.096751 1.815739 21 22 21 H 0.000000 22 H 1.809226 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2858549 0.7313896 0.6093473 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.6603858881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000404 -0.000267 0.000133 Rot= 1.000000 -0.000036 -0.000033 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152972895104 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9961 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=1.51D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.62D-04 Max=6.77D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.53D-04 Max=1.99D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.44D-05 Max=4.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.98D-06 Max=5.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.22D-06 Max=1.18D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.46D-07 Max=2.57D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=6.53D-08 Max=1.17D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.20D-08 Max=1.56D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=1.59D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211085 0.000059707 0.007618950 2 1 -0.001189514 0.001254653 0.000870338 3 6 -0.003890221 -0.005473091 0.001034892 4 1 0.000712040 -0.001371700 -0.000171892 5 6 -0.008059416 0.003761998 -0.008416347 6 1 0.001134328 -0.001701781 0.000414144 7 6 0.018199905 0.000526460 0.001190918 8 1 0.002958810 -0.000576070 -0.000279799 9 6 -0.004458417 0.002120731 -0.003090014 10 6 -0.000824200 0.001609297 0.000852965 11 8 -0.000875053 -0.001337201 -0.000781913 12 8 -0.000735870 0.001092442 -0.000211238 13 8 -0.001269500 -0.000406888 -0.000038848 14 8 -0.000735991 0.000631654 0.000331363 15 6 -0.000411797 -0.000501494 0.000307218 16 1 -0.000045588 -0.000056729 0.000026511 17 1 -0.000016364 -0.000037693 0.000017368 18 1 -0.000046013 -0.000062667 0.000024060 19 6 -0.000205808 0.000381462 0.000235150 20 1 -0.000007259 0.000043366 0.000028593 21 1 -0.000010417 0.000039188 0.000021898 22 1 -0.000012572 0.000004355 0.000015681 ------------------------------------------------------------------- Cartesian Forces: Max 0.018199905 RMS 0.003146152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001954 at pt 14 Maximum DWI gradient std dev = 0.006655291 at pt 16 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 0.53156 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660333 1.975664 -0.148880 2 1 0 2.427365 2.725482 -0.261217 3 6 0 0.469751 1.831781 -0.897410 4 1 0 0.325614 1.960263 -1.959377 5 6 0 -0.450706 1.307680 0.011401 6 1 0 -0.626219 1.733182 1.007450 7 6 0 1.562795 1.060979 0.904385 8 1 0 1.907184 1.327283 1.909237 9 6 0 -1.431321 0.287529 -0.399787 10 6 0 1.382707 -0.406502 0.747404 11 8 0 -1.409422 -0.457823 -1.351581 12 8 0 0.947900 -1.202935 1.548073 13 8 0 -2.447232 0.271728 0.527819 14 8 0 1.931082 -0.803435 -0.454331 15 6 0 -3.493517 -0.716221 0.335374 16 1 0 -3.789055 -0.761717 -0.718320 17 1 0 -3.118686 -1.686099 0.678210 18 1 0 -4.300814 -0.341882 0.973337 19 6 0 1.767347 -2.203143 -0.817607 20 1 0 2.560839 -2.356551 -1.555508 21 1 0 1.888343 -2.850045 0.057767 22 1 0 0.769834 -2.314749 -1.259623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078510 0.000000 3 C 1.413678 2.244036 0.000000 4 H 2.249359 2.808321 1.079378 0.000000 5 C 2.219996 3.219903 1.395657 2.216416 0.000000 6 H 2.573755 3.452325 2.199855 3.124037 1.097256 7 C 1.398403 2.208321 2.243958 3.246608 2.216409 8 H 2.171906 2.633708 3.193430 4.227079 3.026849 9 C 3.531442 4.566429 2.499283 2.883952 1.473564 10 C 2.560296 3.452238 2.923835 3.747757 2.615631 11 O 4.097773 5.103260 2.996640 3.037582 2.427727 12 O 3.672968 4.571083 3.926641 4.763954 3.258934 13 O 4.498157 5.514090 3.601921 4.089739 2.307813 14 O 2.808913 3.568871 3.045680 3.532806 3.216618 15 C 5.834631 6.874452 4.870273 5.197615 3.668765 16 H 6.124815 7.142365 4.989563 5.087229 3.994931 17 H 6.077139 7.148654 5.266397 5.667100 4.065153 18 H 6.493510 7.496749 5.566219 5.941760 4.297640 19 C 4.233329 5.003652 4.239190 4.551503 4.234725 20 H 4.643016 5.245957 4.727353 4.877933 4.995118 21 H 4.835510 5.610597 4.984402 5.445187 4.770743 22 H 4.520440 5.398903 4.173123 4.354620 4.028302 6 7 8 9 10 6 H 0.000000 7 C 2.292217 0.000000 8 H 2.719578 1.095102 0.000000 9 C 2.172192 3.356161 4.190262 0.000000 10 C 2.946465 1.486800 2.151963 3.117127 0.000000 11 O 3.313448 4.028674 4.981909 1.209108 3.493473 12 O 3.375041 2.432639 2.729957 3.417065 1.210137 13 O 2.383691 4.104270 4.688651 1.375783 3.895721 14 O 3.887289 2.336190 3.182292 3.535383 1.379289 15 C 3.830491 5.389666 5.985025 2.408449 4.903392 16 H 4.382503 5.881980 6.611741 2.600248 5.387174 17 H 4.244087 5.432666 5.987927 2.811492 4.680245 18 H 4.220155 6.029485 6.496250 3.242780 5.688377 19 C 4.955264 3.696158 4.463086 4.075475 2.413529 20 H 5.783771 4.327434 5.099251 4.925870 3.239459 21 H 5.313275 4.014829 4.569285 4.590631 2.588855 22 H 4.845031 4.087451 4.959802 3.515146 2.836402 11 12 13 14 15 11 O 0.000000 12 O 3.810532 0.000000 13 O 2.267474 3.839592 0.000000 14 O 3.476129 2.266245 4.614134 0.000000 15 C 2.693703 4.629656 1.451823 5.482474 0.000000 16 H 2.481134 5.269720 2.102703 5.726378 1.095300 17 H 2.924089 4.186554 2.075224 5.249944 1.094851 18 H 3.711986 5.349835 2.002691 6.409977 1.094923 19 C 3.663759 2.695987 5.069303 1.455322 5.587217 20 H 4.405647 3.683018 6.027345 2.005332 6.551439 21 H 4.310945 2.412140 5.363173 2.110139 5.796093 22 H 2.864575 3.025061 4.498259 2.069073 4.824466 16 17 18 19 20 16 H 0.000000 17 H 1.803932 0.000000 18 H 1.816552 1.814235 0.000000 19 C 5.741182 5.135964 6.595025 0.000000 20 H 6.600419 6.139708 7.585265 1.094378 0.000000 21 H 6.098875 5.177844 6.740536 1.095172 1.816162 22 H 4.846482 4.389874 5.881309 1.096752 1.815762 21 22 21 H 0.000000 22 H 1.809176 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2864949 0.7303891 0.6088197 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5994958579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000400 -0.000267 0.000121 Rot= 1.000000 -0.000035 -0.000033 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.154662371394 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9961 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=1.51D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.63D-04 Max=6.67D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.52D-04 Max=1.90D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.42D-05 Max=4.19D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.07D-06 Max=5.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.26D-06 Max=1.27D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.58D-07 Max=2.69D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=6.60D-08 Max=1.09D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.62D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.84D-09 Max=1.48D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388049 0.000266248 0.009418744 2 1 -0.001496876 0.001561497 0.001087767 3 6 -0.004526854 -0.006730967 0.001213369 4 1 0.000897974 -0.001679000 -0.000204407 5 6 -0.009874761 0.004551494 -0.010146173 6 1 0.001300938 -0.002039401 0.000450993 7 6 0.022576750 0.000425969 0.001378400 8 1 0.003731557 -0.000738599 -0.000390756 9 6 -0.005693861 0.002631868 -0.003941084 10 6 -0.000682732 0.001959864 0.001164333 11 8 -0.001173900 -0.001701880 -0.001013022 12 8 -0.001004931 0.001462292 -0.000268166 13 8 -0.001671823 -0.000513128 -0.000071815 14 8 -0.000970950 0.000803009 0.000441916 15 6 -0.000558942 -0.000666109 0.000398596 16 1 -0.000063823 -0.000076706 0.000035387 17 1 -0.000020433 -0.000048814 0.000023810 18 1 -0.000061124 -0.000082981 0.000032454 19 6 -0.000276744 0.000500928 0.000305209 20 1 -0.000010369 0.000057345 0.000036631 21 1 -0.000014196 0.000050539 0.000027811 22 1 -0.000016852 0.000006534 0.000020003 ------------------------------------------------------------------- Cartesian Forces: Max 0.022576750 RMS 0.003882077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002097 at pt 19 Maximum DWI gradient std dev = 0.004889983 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 0.70873 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.659977 1.975902 -0.141851 2 1 0 2.414345 2.739710 -0.251571 3 6 0 0.466467 1.826767 -0.896489 4 1 0 0.333604 1.945493 -1.961466 5 6 0 -0.458001 1.311007 0.003861 6 1 0 -0.615226 1.715784 1.012034 7 6 0 1.579636 1.061225 0.905343 8 1 0 1.940710 1.320732 1.905960 9 6 0 -1.435624 0.289494 -0.402766 10 6 0 1.382327 -0.405067 0.748312 11 8 0 -1.410109 -0.458791 -1.352167 12 8 0 0.947310 -1.202082 1.547921 13 8 0 -2.448201 0.271437 0.527769 14 8 0 1.930524 -0.802981 -0.454079 15 6 0 -3.493956 -0.716737 0.335679 16 1 0 -3.789659 -0.762432 -0.717991 17 1 0 -3.118868 -1.686543 0.678434 18 1 0 -4.301379 -0.342649 0.973638 19 6 0 1.767131 -2.202758 -0.817374 20 1 0 2.560739 -2.356024 -1.555176 21 1 0 1.888209 -2.849588 0.058018 22 1 0 0.769676 -2.314683 -1.259441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079125 0.000000 3 C 1.419925 2.245798 0.000000 4 H 2.251931 2.807847 1.079780 0.000000 5 C 2.224668 3.218199 1.389705 2.211723 0.000000 6 H 2.564306 3.438520 2.196552 3.129657 1.097715 7 C 1.392732 2.202839 2.252065 3.248556 2.242102 8 H 2.168315 2.625409 3.206741 4.234395 3.061354 9 C 3.534798 4.566035 2.494979 2.881327 1.471251 10 C 2.557048 3.457521 2.919804 3.737358 2.624104 11 O 4.100980 5.105700 2.992150 3.031891 2.424358 12 O 3.669170 4.574722 3.921770 4.753910 3.267206 13 O 4.497858 5.508547 3.597618 4.091112 2.305664 14 O 2.809426 3.581306 3.042165 3.518022 3.222376 15 C 5.834499 6.870219 4.865450 5.197553 3.665907 16 H 6.126088 7.139482 4.985020 5.087277 3.990008 17 H 6.076490 7.146542 5.261023 5.663949 4.064550 18 H 6.492901 7.490194 5.562023 5.944198 4.294950 19 C 4.234267 5.016673 4.234981 4.535629 4.239361 20 H 4.644830 5.261875 4.723937 4.860890 4.999050 21 H 4.835018 5.622537 4.980033 5.430277 4.776838 22 H 4.522253 5.409956 4.168367 4.339596 4.030974 6 7 8 9 10 6 H 0.000000 7 C 2.292870 0.000000 8 H 2.736417 1.094968 0.000000 9 C 2.170027 3.376168 4.218210 0.000000 10 C 2.925369 1.487818 2.151819 3.122218 0.000000 11 O 3.309089 4.042942 5.001009 1.209109 3.494653 12 O 3.353004 2.436247 2.734890 3.421748 1.209895 13 O 2.383369 4.121868 4.718365 1.375331 3.896055 14 O 3.869692 2.333756 3.174909 3.539363 1.380072 15 C 3.829060 5.406201 6.012708 2.407184 4.903625 16 H 4.383100 5.898327 6.637908 2.597575 5.387689 17 H 4.237374 5.447720 6.012475 2.811944 4.680579 18 H 4.222125 6.046640 6.526846 3.241395 5.688513 19 C 4.937341 3.695469 4.456642 4.079322 2.414775 20 H 5.766884 4.323692 5.087479 4.929273 3.240516 21 H 5.293388 4.013432 4.561712 4.595000 2.590001 22 H 4.829309 4.091342 4.960578 3.518378 2.837789 11 12 13 14 15 11 O 0.000000 12 O 3.810567 0.000000 13 O 2.268266 3.839462 0.000000 14 O 3.476329 2.265832 4.614286 0.000000 15 C 2.694027 4.629248 1.451548 5.482349 0.000000 16 H 2.481257 5.269396 2.102454 5.726412 1.095330 17 H 2.924136 4.186230 2.075133 5.249727 1.094849 18 H 3.712452 5.349501 2.002540 6.409906 1.094927 19 C 3.663643 2.695937 5.069525 1.455354 5.587203 20 H 4.405490 3.682926 6.027578 2.005375 6.551483 21 H 4.310851 2.412339 5.363387 2.110126 5.796020 22 H 2.864332 3.025015 4.498541 2.069159 4.824562 16 17 18 19 20 16 H 0.000000 17 H 1.803869 0.000000 18 H 1.816503 1.814257 0.000000 19 C 5.741284 5.135846 6.595039 0.000000 20 H 6.600604 6.139638 7.585330 1.094375 0.000000 21 H 6.098901 5.177684 6.740482 1.095153 1.816122 22 H 4.846668 4.389840 5.881425 1.096753 1.815785 21 22 21 H 0.000000 22 H 1.809126 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2871277 0.7293514 0.6082620 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5343217740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000394 -0.000265 0.000110 Rot= 1.000000 -0.000033 -0.000033 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.156661559728 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9960 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=1.51D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.63D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.63D-04 Max=6.53D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.51D-04 Max=1.82D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.41D-05 Max=4.28D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.12D-06 Max=5.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.29D-06 Max=1.40D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.60D-07 Max=2.71D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=6.32D-08 Max=9.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=1.63D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.51D-09 Max=9.01D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000630885 0.000569521 0.010750157 2 1 -0.001750198 0.001787438 0.001254931 3 6 -0.004762244 -0.007650503 0.001325069 4 1 0.001051501 -0.001894993 -0.000214070 5 6 -0.011181179 0.005056365 -0.011234694 6 1 0.001354887 -0.002243320 0.000418858 7 6 0.025958890 0.000199475 0.001485945 8 1 0.004357803 -0.000878615 -0.000512802 9 6 -0.006753860 0.003021180 -0.004674980 10 6 -0.000325403 0.002209139 0.001467445 11 8 -0.001484662 -0.002018589 -0.001233543 12 8 -0.001280385 0.001838405 -0.000316506 13 8 -0.002062947 -0.000603803 -0.000122335 14 8 -0.001189244 0.000944103 0.000538432 15 6 -0.000713934 -0.000828534 0.000484167 16 1 -0.000083764 -0.000097385 0.000044309 17 1 -0.000023622 -0.000058959 0.000030570 18 1 -0.000076320 -0.000103200 0.000041105 19 6 -0.000350574 0.000612148 0.000367614 20 1 -0.000013981 0.000070449 0.000043578 21 1 -0.000018423 0.000060855 0.000033019 22 1 -0.000021455 0.000008822 0.000023732 ------------------------------------------------------------------- Cartesian Forces: Max 0.025958890 RMS 0.004434403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002032 at pt 29 Maximum DWI gradient std dev = 0.003934170 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 0.88591 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.659491 1.976330 -0.134838 2 1 0 2.400943 2.753880 -0.241840 3 6 0 0.463480 1.821786 -0.895609 4 1 0 0.341816 1.930926 -1.963315 5 6 0 -0.465223 1.314233 -0.003405 6 1 0 -0.605297 1.699046 1.015604 7 6 0 1.596589 1.061275 0.906246 8 1 0 1.974968 1.313894 1.902088 9 6 0 -1.440097 0.291468 -0.405865 10 6 0 1.382267 -0.403652 0.749312 11 8 0 -1.410876 -0.459799 -1.352796 12 8 0 0.946651 -1.201137 1.547764 13 8 0 -2.449253 0.271137 0.527696 14 8 0 1.929926 -0.802515 -0.453812 15 6 0 -3.494450 -0.717301 0.336005 16 1 0 -3.790356 -0.763231 -0.717629 17 1 0 -3.119053 -1.687013 0.678686 18 1 0 -4.301999 -0.343488 0.973975 19 6 0 1.766890 -2.202346 -0.817128 20 1 0 2.560620 -2.355458 -1.554830 21 1 0 1.888054 -2.849105 0.058280 22 1 0 0.769497 -2.314607 -1.259252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079714 0.000000 3 C 1.425868 2.247215 0.000000 4 H 2.254253 2.807265 1.080144 0.000000 5 C 2.229363 3.216263 1.384242 2.207457 0.000000 6 H 2.555322 3.425101 2.193190 3.134446 1.098218 7 C 1.387494 2.197726 2.260308 3.250404 2.267713 8 H 2.165045 2.617526 3.220196 4.241375 3.096036 9 C 3.538313 4.565519 2.491049 2.879008 1.469149 10 C 2.553995 3.462671 2.915906 3.727082 2.632666 11 O 4.104303 5.108025 2.987952 3.026587 2.421219 12 O 3.665459 4.578188 3.916834 4.743767 3.275149 13 O 4.497601 5.502781 3.593650 4.092689 2.303582 14 O 2.810135 3.593707 3.038520 3.503198 3.228037 15 C 5.834420 6.865761 4.860972 5.197780 3.663134 16 H 6.127453 7.136430 4.980874 5.087736 3.985283 17 H 6.075886 7.144176 5.255912 5.661030 4.063931 18 H 6.492333 7.483403 5.558196 5.946902 4.292337 19 C 4.235374 5.029628 4.230683 4.519792 4.243914 20 H 4.646805 5.277762 4.720374 4.843866 5.002927 21 H 4.834704 5.634409 4.975594 5.415385 4.782792 22 H 4.524217 5.420913 4.163607 4.324715 4.033629 6 7 8 9 10 6 H 0.000000 7 C 2.294997 0.000000 8 H 2.755352 1.094847 0.000000 9 C 2.167658 3.396424 4.246725 0.000000 10 C 2.905625 1.488815 2.151779 3.127837 0.000000 11 O 3.304374 4.057312 5.020378 1.209105 3.496235 12 O 3.332086 2.439769 2.740139 3.426529 1.209657 13 O 2.382678 4.139620 4.748687 1.374898 3.896793 14 O 3.852836 2.331219 3.167251 3.543466 1.380771 15 C 3.827244 5.422839 6.040936 2.405900 4.904240 16 H 4.383094 5.914809 6.664558 2.594862 5.388622 17 H 4.230589 5.462796 6.037484 2.812389 4.681227 18 H 4.223658 6.063933 6.558096 3.240001 5.689022 19 C 4.920065 3.694623 4.449874 4.083260 2.415983 20 H 5.750579 4.319759 5.075177 4.932755 3.241471 21 H 5.274367 4.011866 4.553871 4.599480 2.591059 22 H 4.813983 4.095124 4.961174 3.521676 2.839290 11 12 13 14 15 11 O 0.000000 12 O 3.810612 0.000000 13 O 2.269084 3.839309 0.000000 14 O 3.476576 2.265399 4.614465 0.000000 15 C 2.694372 4.628806 1.451273 5.482238 0.000000 16 H 2.481418 5.269062 2.102215 5.726497 1.095361 17 H 2.924182 4.185848 2.075037 5.249483 1.094849 18 H 3.712948 5.349124 2.002397 6.409849 1.094932 19 C 3.663552 2.695909 5.069767 1.455372 5.587198 20 H 4.405351 3.682858 6.027830 2.005405 6.551541 21 H 4.310784 2.412592 5.363627 2.110100 5.795953 22 H 2.864103 3.024986 4.498845 2.069239 4.824674 16 17 18 19 20 16 H 0.000000 17 H 1.803806 0.000000 18 H 1.816448 1.814281 0.000000 19 C 5.741424 5.135705 6.595060 0.000000 20 H 6.600833 6.139551 7.585408 1.094374 0.000000 21 H 6.098955 5.177497 6.740428 1.095133 1.816083 22 H 4.846894 4.389794 5.881554 1.096754 1.815807 21 22 21 H 0.000000 22 H 1.809074 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2877530 0.7282717 0.6076705 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4640626675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000387 -0.000261 0.000097 Rot= 1.000000 -0.000031 -0.000033 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.158884696362 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9960 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=1.51D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.62D-04 Max=6.36D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.49D-04 Max=1.73D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.39D-05 Max=4.38D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.13D-06 Max=5.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.30D-06 Max=1.42D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.56D-07 Max=2.61D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 26 RMS=5.85D-08 Max=7.71D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.04D-08 Max=1.59D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.59D-09 Max=1.23D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000931544 0.000937497 0.011642164 2 1 -0.001945336 0.001935530 0.001372948 3 6 -0.004639894 -0.008255456 0.001403970 4 1 0.001172009 -0.002025317 -0.000204248 5 6 -0.012004743 0.005290732 -0.011755778 6 1 0.001310209 -0.002316779 0.000338903 7 6 0.028395189 -0.000115095 0.001516664 8 1 0.004835040 -0.000992647 -0.000640332 9 6 -0.007622969 0.003292749 -0.005285776 10 6 0.000213525 0.002364622 0.001750399 11 8 -0.001809383 -0.002285485 -0.001444962 12 8 -0.001553952 0.002218858 -0.000353308 13 8 -0.002441418 -0.000679096 -0.000194513 14 8 -0.001382299 0.001052003 0.000613837 15 6 -0.000876557 -0.000988048 0.000564153 16 1 -0.000105224 -0.000118739 0.000053259 17 1 -0.000025927 -0.000068084 0.000037617 18 1 -0.000091524 -0.000123305 0.000050055 19 6 -0.000427210 0.000712608 0.000421179 20 1 -0.000018217 0.000082172 0.000049299 21 1 -0.000023256 0.000069983 0.000037496 22 1 -0.000026517 0.000011295 0.000026974 ------------------------------------------------------------------- Cartesian Forces: Max 0.028395189 RMS 0.004816719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001866 at pt 67 Maximum DWI gradient std dev = 0.003309996 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.06308 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.658850 1.976959 -0.127853 2 1 0 2.387194 2.767948 -0.232045 3 6 0 0.460835 1.816841 -0.894742 4 1 0 0.350255 1.916615 -1.964903 5 6 0 -0.472353 1.317329 -0.010376 6 1 0 -0.596560 1.683189 1.018186 7 6 0 1.613662 1.061120 0.907090 8 1 0 2.009946 1.306779 1.897574 9 6 0 -1.444745 0.293446 -0.409092 10 6 0 1.382569 -0.402257 0.750409 11 8 0 -1.411741 -0.460850 -1.353476 12 8 0 0.945915 -1.200083 1.547603 13 8 0 -2.450402 0.270825 0.527590 14 8 0 1.929286 -0.802038 -0.453533 15 6 0 -3.495011 -0.717923 0.336357 16 1 0 -3.791165 -0.764131 -0.717227 17 1 0 -3.119239 -1.687515 0.678973 18 1 0 -4.302686 -0.344414 0.974354 19 6 0 1.766619 -2.201905 -0.816869 20 1 0 2.560476 -2.354851 -1.554471 21 1 0 1.887873 -2.848593 0.058554 22 1 0 0.769292 -2.314517 -1.259053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080280 0.000000 3 C 1.431431 2.248250 0.000000 4 H 2.256283 2.806544 1.080476 0.000000 5 C 2.234041 3.214101 1.379296 2.203634 0.000000 6 H 2.546877 3.412121 2.189804 3.138434 1.098736 7 C 1.382719 2.192999 2.268639 3.252140 2.293218 8 H 2.162120 2.610097 3.233719 4.247965 3.130846 9 C 3.541978 4.564894 2.487533 2.877020 1.467261 10 C 2.551146 3.467663 2.912132 3.716956 2.641308 11 O 4.107748 5.110250 2.984101 3.021724 2.418323 12 O 3.661834 4.581452 3.911801 4.733531 3.282704 13 O 4.497383 5.496818 3.590056 4.094488 2.301577 14 O 2.811055 3.606041 3.034722 3.488359 3.233570 15 C 5.834395 6.861102 4.856887 5.198332 3.660455 16 H 6.128915 7.133239 4.977191 5.088659 3.980781 17 H 6.075316 7.141562 5.251097 5.658376 4.063285 18 H 6.491806 7.476409 5.554789 5.949903 4.289817 19 C 4.236657 5.042477 4.226281 4.504029 4.248345 20 H 4.648952 5.293573 4.716646 4.826899 5.006715 21 H 4.834579 5.646176 4.971065 5.400542 4.788562 22 H 4.526334 5.431740 4.158844 4.310022 4.036233 6 7 8 9 10 6 H 0.000000 7 C 2.298781 0.000000 8 H 2.776488 1.094737 0.000000 9 C 2.165162 3.416944 4.275797 0.000000 10 C 2.887515 1.489773 2.151835 3.134031 0.000000 11 O 3.299424 4.071807 5.040018 1.209096 3.498276 12 O 3.312517 2.443191 2.745724 3.431405 1.209426 13 O 2.381635 4.157548 4.779620 1.374494 3.897994 14 O 3.836953 2.328576 3.159323 3.547695 1.381377 15 C 3.825081 5.439602 6.069710 2.404611 4.905290 16 H 4.382525 5.931449 6.691692 2.592123 5.390030 17 H 4.223815 5.477899 6.062947 2.812832 4.682228 18 H 4.224744 6.081383 6.590000 3.238614 5.689958 19 C 4.903671 3.693610 4.442778 4.087287 2.417144 20 H 5.735086 4.315622 5.062335 4.936311 3.242308 21 H 5.256457 4.010119 4.545768 4.604068 2.592017 22 H 4.799273 4.098787 4.961583 3.525034 2.840913 11 12 13 14 15 11 O 0.000000 12 O 3.810678 0.000000 13 O 2.269929 3.839137 0.000000 14 O 3.476891 2.264952 4.614684 0.000000 15 C 2.694742 4.628328 1.451000 5.482153 0.000000 16 H 2.481622 5.268722 2.101987 5.726651 1.095391 17 H 2.924226 4.185401 2.074935 5.249213 1.094851 18 H 3.713477 5.348700 2.002267 6.409817 1.094938 19 C 3.663494 2.695910 5.070033 1.455370 5.587206 20 H 4.405241 3.682820 6.028106 2.005416 6.551617 21 H 4.310754 2.412910 5.363898 2.110056 5.795892 22 H 2.863896 3.024976 4.499169 2.069310 4.824803 16 17 18 19 20 16 H 0.000000 17 H 1.803745 0.000000 18 H 1.816387 1.814309 0.000000 19 C 5.741609 5.135537 6.595090 0.000000 20 H 6.601114 6.139444 7.585500 1.094376 0.000000 21 H 6.099040 5.177276 6.740372 1.095113 1.816047 22 H 4.847168 4.389732 5.881698 1.096754 1.815830 21 22 21 H 0.000000 22 H 1.809020 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2883727 0.7271460 0.6070424 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3881322121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000378 -0.000254 0.000085 Rot= 1.000000 -0.000029 -0.000034 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.161254705475 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9959 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=1.51D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.60D-04 Max=6.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.46D-04 Max=1.65D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.35D-05 Max=4.40D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.10D-06 Max=6.04D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.30D-06 Max=1.36D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.49D-07 Max=2.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=5.31D-08 Max=6.66D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=9.74D-09 Max=1.52D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.48D-09 Max=1.18D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001265088 0.001330513 0.012161738 2 1 -0.002082691 0.002013893 0.001447139 3 6 -0.004241270 -0.008590214 0.001480868 4 1 0.001261163 -0.002082001 -0.000179071 5 6 -0.012399307 0.005293052 -0.011819110 6 1 0.001188452 -0.002275952 0.000232319 7 6 0.029984313 -0.000472246 0.001469408 8 1 0.005169866 -0.001079157 -0.000768477 9 6 -0.008295448 0.003456639 -0.005772775 10 6 0.000888144 0.002438557 0.002005402 11 8 -0.002148143 -0.002501208 -0.001647159 12 8 -0.001815770 0.002601219 -0.000376644 13 8 -0.002804664 -0.000739056 -0.000291699 14 8 -0.001542169 0.001126100 0.000663111 15 6 -0.001045265 -0.001143822 0.000638606 16 1 -0.000127915 -0.000140652 0.000062197 17 1 -0.000027404 -0.000076176 0.000044908 18 1 -0.000106506 -0.000143135 0.000059332 19 6 -0.000506144 0.000799852 0.000465154 20 1 -0.000023189 0.000091955 0.000053687 21 1 -0.000028814 0.000077751 0.000041192 22 1 -0.000032150 0.000014086 0.000029875 ------------------------------------------------------------------- Cartesian Forces: Max 0.029984313 RMS 0.005052695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001637 at pt 67 Maximum DWI gradient std dev = 0.002891082 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 1.24026 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.658040 1.977792 -0.120897 2 1 0 2.373146 2.781865 -0.222204 3 6 0 0.458563 1.811938 -0.893859 4 1 0 0.358922 1.902603 -1.966211 5 6 0 -0.479366 1.320271 -0.017038 6 1 0 -0.589116 1.668412 1.019830 7 6 0 1.630852 1.060762 0.907858 8 1 0 2.045586 1.299412 1.892373 9 6 0 -1.449563 0.295424 -0.412454 10 6 0 1.383269 -0.400887 0.751605 11 8 0 -1.412724 -0.461947 -1.354217 12 8 0 0.945097 -1.198902 1.547441 13 8 0 -2.451664 0.270502 0.527442 14 8 0 1.928608 -0.801552 -0.453249 15 6 0 -3.495649 -0.718611 0.336737 16 1 0 -3.792102 -0.765149 -0.716779 17 1 0 -3.119426 -1.688051 0.679299 18 1 0 -4.303449 -0.345442 0.974784 19 6 0 1.766311 -2.201433 -0.816596 20 1 0 2.560301 -2.354207 -1.554099 21 1 0 1.887658 -2.848050 0.058842 22 1 0 0.769053 -2.314410 -1.258843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080821 0.000000 3 C 1.436566 2.248890 0.000000 4 H 2.257996 2.805666 1.080781 0.000000 5 C 2.238666 3.211725 1.374868 2.200253 0.000000 6 H 2.539032 3.399621 2.186421 3.141666 1.099247 7 C 1.378411 2.188661 2.276996 3.253732 2.318577 8 H 2.159547 2.603151 3.247216 4.254097 3.165702 9 C 3.545781 4.564175 2.484454 2.875379 1.465588 10 C 2.548503 3.472473 2.908475 3.707003 2.650020 11 O 4.111325 5.112395 2.980637 3.017344 2.415679 12 O 3.658281 4.584482 3.906638 4.723207 3.289821 13 O 4.497204 5.490692 3.586856 4.096517 2.299659 14 O 2.812190 3.618269 3.030758 3.473531 3.238943 15 C 5.834426 6.856275 4.853229 5.199236 3.657890 16 H 6.130485 7.129951 4.974021 5.090087 3.976535 17 H 6.074775 7.138711 5.246594 5.656008 4.062610 18 H 6.491324 7.469254 5.551835 5.953223 4.287415 19 C 4.238117 5.055177 4.221768 4.488370 4.252618 20 H 4.651275 5.309257 4.712747 4.810025 5.010382 21 H 4.834643 5.657794 4.966431 5.385775 4.794107 22 H 4.528599 5.442403 4.154078 4.295553 4.038754 6 7 8 9 10 6 H 0.000000 7 C 2.304352 0.000000 8 H 2.799848 1.094636 0.000000 9 C 2.162615 3.437721 4.305379 0.000000 10 C 2.871280 1.490681 2.151983 3.140831 0.000000 11 O 3.294367 4.086438 5.059905 1.209085 3.500827 12 O 3.294491 2.446510 2.751659 3.436364 1.209206 13 O 2.380269 4.175663 4.811128 1.374129 3.899708 14 O 3.822253 2.325830 3.151138 3.552050 1.381883 15 C 3.822621 5.456497 6.098992 2.403335 4.906823 16 H 4.381455 5.948262 6.719277 2.589385 5.391966 17 H 4.217140 5.493027 6.088828 2.813279 4.683618 18 H 4.225388 6.099002 6.622519 3.237253 5.691366 19 C 4.888374 3.692426 4.435360 4.091390 2.418252 20 H 5.720613 4.311279 5.048963 4.939931 3.243013 21 H 5.239880 4.008190 4.537424 4.608752 2.592863 22 H 4.785378 4.102326 4.961794 3.528437 2.842663 11 12 13 14 15 11 O 0.000000 12 O 3.810779 0.000000 13 O 2.270796 3.838949 0.000000 14 O 3.477294 2.264496 4.614958 0.000000 15 C 2.695140 4.627819 1.450730 5.482109 0.000000 16 H 2.481874 5.268385 2.101769 5.726892 1.095420 17 H 2.924269 4.184887 2.074824 5.248923 1.094855 18 H 3.714043 5.348230 2.002152 6.409825 1.094944 19 C 3.663483 2.695947 5.070327 1.455345 5.587232 20 H 4.405171 3.682821 6.028408 2.005404 6.551715 21 H 4.310771 2.413305 5.364203 2.109993 5.795838 22 H 2.863715 3.024992 4.499511 2.069369 4.824949 16 17 18 19 20 16 H 0.000000 17 H 1.803684 0.000000 18 H 1.816320 1.814338 0.000000 19 C 5.741849 5.135337 6.595130 0.000000 20 H 6.601457 6.139310 7.585609 1.094382 0.000000 21 H 6.099159 5.177012 6.740313 1.095094 1.816014 22 H 4.847492 4.389646 5.881854 1.096754 1.815855 21 22 21 H 0.000000 22 H 1.808962 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889906 0.7259715 0.6063757 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3061703104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000367 -0.000246 0.000074 Rot= 1.000000 -0.000027 -0.000034 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.163706610966 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9959 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=1.51D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.57D-04 Max=6.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.44D-04 Max=1.56D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.29D-05 Max=4.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.01D-06 Max=6.33D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.28D-06 Max=1.32D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.40D-07 Max=2.26D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=4.95D-08 Max=6.19D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=9.09D-09 Max=1.42D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.27D-09 Max=6.27D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001599543 0.001711223 0.012388861 2 1 -0.002165955 0.002033329 0.001484933 3 6 -0.003659318 -0.008706565 0.001578397 4 1 0.001322091 -0.002080142 -0.000142652 5 6 -0.012435008 0.005112530 -0.011542175 6 1 0.001013660 -0.002144487 0.000117033 7 6 0.030848014 -0.000829602 0.001345002 8 1 0.005374539 -0.001138105 -0.000892814 9 6 -0.008773675 0.003525978 -0.006138813 10 6 0.001648973 0.002445193 0.002227268 11 8 -0.002499294 -0.002665096 -0.001839139 12 8 -0.002055722 0.002982940 -0.000385500 13 8 -0.003149297 -0.000783542 -0.000416198 14 8 -0.001662303 0.001167459 0.000683673 15 6 -0.001217375 -0.001294805 0.000707326 16 1 -0.000151476 -0.000162928 0.000071062 17 1 -0.000028137 -0.000083236 0.000052385 18 1 -0.000120919 -0.000162404 0.000068938 19 6 -0.000586656 0.000871672 0.000499117 20 1 -0.000028997 0.000099263 0.000056653 21 1 -0.000035167 0.000083985 0.000044075 22 1 -0.000038436 0.000017340 0.000032568 ------------------------------------------------------------------- Cartesian Forces: Max 0.030848014 RMS 0.005169394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001376 at pt 45 Maximum DWI gradient std dev = 0.002606519 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 1.41743 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.657059 1.978819 -0.113964 2 1 0 2.358860 2.795578 -0.212327 3 6 0 0.456677 1.807079 -0.892926 4 1 0 0.367814 1.888920 -1.967220 5 6 0 -0.486235 1.323040 -0.023388 6 1 0 -0.583029 1.654880 1.020610 7 6 0 1.648145 1.060213 0.908529 8 1 0 2.081793 1.291829 1.886447 9 6 0 -1.454541 0.297394 -0.415948 10 6 0 1.384400 -0.399544 0.752900 11 8 0 -1.413844 -0.463089 -1.355027 12 8 0 0.944193 -1.197575 1.547280 13 8 0 -2.453050 0.270168 0.527236 14 8 0 1.927897 -0.801060 -0.452966 15 6 0 -3.496376 -0.719373 0.337149 16 1 0 -3.793187 -0.766305 -0.716278 17 1 0 -3.119613 -1.688624 0.679673 18 1 0 -4.304297 -0.346581 0.975275 19 6 0 1.765961 -2.200931 -0.816311 20 1 0 2.560087 -2.353532 -1.553717 21 1 0 1.887401 -2.847478 0.059142 22 1 0 0.768774 -2.314281 -1.258618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081339 0.000000 3 C 1.441248 2.249144 0.000000 4 H 2.259379 2.804629 1.081065 0.000000 5 C 2.243203 3.209148 1.370939 2.197294 0.000000 6 H 2.531836 3.387630 2.183066 3.144202 1.099736 7 C 1.374557 2.184703 2.285311 3.255139 2.343742 8 H 2.157312 2.596705 3.260582 4.259693 3.200501 9 C 3.549710 4.563377 2.481816 2.874087 1.464127 10 C 2.546057 3.477074 2.904926 3.697237 2.658795 11 O 4.115045 5.114486 2.977590 3.013474 2.413292 12 O 3.654776 4.587240 3.901310 4.712788 3.296456 13 O 4.497069 5.484444 3.584057 4.098773 2.297844 14 O 2.813540 3.630351 3.026622 3.458730 3.244128 15 C 5.834521 6.851321 4.850017 5.200507 3.655460 16 H 6.132183 7.126616 4.971403 5.092053 3.972579 17 H 6.074257 7.135643 5.242409 5.653937 4.061908 18 H 6.490893 7.461985 5.549351 5.956875 4.285155 19 C 4.239749 5.067685 4.217137 4.472839 4.256699 20 H 4.653774 5.324768 4.708679 4.793270 5.013897 21 H 4.834890 5.669220 4.961683 5.371103 4.799393 22 H 4.531003 5.452867 4.149306 4.281329 4.041156 6 7 8 9 10 6 H 0.000000 7 C 2.311781 0.000000 8 H 2.825377 1.094540 0.000000 9 C 2.160092 3.458727 4.335386 0.000000 10 C 2.857115 1.491534 2.152214 3.148255 0.000000 11 O 3.289331 4.101208 5.079996 1.209074 3.503935 12 O 3.278153 2.449726 2.757952 3.441383 1.208997 13 O 2.378618 4.193967 4.843144 1.373811 3.901981 14 O 3.808913 2.322987 3.142725 3.556523 1.382286 15 C 3.819920 5.473527 6.128721 2.402095 4.908881 16 H 4.379957 5.965254 6.747256 2.586681 5.394478 17 H 4.210643 5.508176 6.115065 2.813737 4.685427 18 H 4.225604 6.116788 6.655581 3.235941 5.693288 19 C 4.874353 3.691073 4.427643 4.095553 2.419299 20 H 5.707338 4.306733 5.035091 4.943598 3.243577 21 H 5.224813 4.006089 4.528873 4.613513 2.593586 22 H 4.772472 4.105731 4.961801 3.531864 2.844541 11 12 13 14 15 11 O 0.000000 12 O 3.810931 0.000000 13 O 2.271680 3.838752 0.000000 14 O 3.477811 2.264040 4.615302 0.000000 15 C 2.695567 4.627283 1.450467 5.482124 0.000000 16 H 2.482179 5.268060 2.101563 5.727245 1.095448 17 H 2.924310 4.184303 2.074707 5.248618 1.094861 18 H 3.714646 5.347712 2.002057 6.409887 1.094949 19 C 3.663533 2.696031 5.070651 1.455294 5.587278 20 H 4.405154 3.682869 6.028740 2.005364 6.551839 21 H 4.310847 2.413788 5.364545 2.109909 5.795789 22 H 2.863569 3.025039 4.499866 2.069415 4.825112 16 17 18 19 20 16 H 0.000000 17 H 1.803622 0.000000 18 H 1.816246 1.814368 0.000000 19 C 5.742150 5.135101 6.595182 0.000000 20 H 6.601869 6.139147 7.585737 1.094390 0.000000 21 H 6.099314 5.176697 6.740245 1.095074 1.815986 22 H 4.847870 4.389530 5.882020 1.096753 1.815882 21 22 21 H 0.000000 22 H 1.808899 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2896118 0.7247465 0.6056690 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2180245889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000355 -0.000236 0.000062 Rot= 1.000000 -0.000025 -0.000035 0.000002 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) = -0.166188247319 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9958 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=1.51D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.44D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.54D-04 Max=5.82D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.41D-04 Max=1.50D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.24D-05 Max=4.29D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.90D-06 Max=6.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.26D-06 Max=1.27D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.31D-07 Max=2.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.62D-08 Max=5.74D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=8.45D-09 Max=1.30D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.19D-09 Max=5.88D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001904021 0.002050441 0.012399225 2 1 -0.002200843 0.002005501 0.001494184 3 6 -0.002980132 -0.008654724 0.001709538 4 1 0.001358628 -0.002035208 -0.000098667 5 6 -0.012187836 0.004799731 -0.011031994 6 1 0.000808678 -0.001948704 0.000006322 7 6 0.031112043 -0.001154895 0.001149859 8 1 0.005464386 -0.001170599 -0.001009294 9 6 -0.009067203 0.003514209 -0.006389613 10 6 0.002448633 0.002399538 0.002412524 11 8 -0.002859755 -0.002777274 -0.002019466 12 8 -0.002264311 0.003361552 -0.000379684 13 8 -0.003471545 -0.000812319 -0.000568953 14 8 -0.001737891 0.001178123 0.000675268 15 6 -0.001389340 -0.001439700 0.000769853 16 1 -0.000175502 -0.000185304 0.000079768 17 1 -0.000028205 -0.000089270 0.000059972 18 1 -0.000134348 -0.000180728 0.000078837 19 6 -0.000667977 0.000926293 0.000522894 20 1 -0.000035723 0.000103614 0.000058142 21 1 -0.000042331 0.000088552 0.000046126 22 1 -0.000045406 0.000021170 0.000035159 ------------------------------------------------------------------- Cartesian Forces: Max 0.031112043 RMS 0.005192835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001122 at pt 45 Maximum DWI gradient std dev = 0.002384240 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 1.59460 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.655917 1.980029 -0.107044 2 1 0 2.344407 2.809035 -0.202420 3 6 0 0.455177 1.802266 -0.891908 4 1 0 0.376923 1.875581 -1.967910 5 6 0 -0.492935 1.325620 -0.029425 6 1 0 -0.578326 1.642711 1.020617 7 6 0 1.665520 1.059490 0.909078 8 1 0 2.118440 1.284078 1.879770 9 6 0 -1.459657 0.299347 -0.419567 10 6 0 1.385986 -0.398231 0.754294 11 8 0 -1.415121 -0.464272 -1.355914 12 8 0 0.943206 -1.196084 1.547123 13 8 0 -2.454572 0.269823 0.526960 14 8 0 1.927160 -0.800568 -0.452690 15 6 0 -3.497201 -0.720218 0.337596 16 1 0 -3.794437 -0.767614 -0.715717 17 1 0 -3.119800 -1.689237 0.680098 18 1 0 -4.305233 -0.347844 0.975834 19 6 0 1.765565 -2.200402 -0.816013 20 1 0 2.559824 -2.352835 -1.553328 21 1 0 1.887092 -2.846878 0.059455 22 1 0 0.768444 -2.314123 -1.258374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081834 0.000000 3 C 1.445471 2.249037 0.000000 4 H 2.260433 2.803443 1.081333 0.000000 5 C 2.247631 3.206394 1.367474 2.194728 0.000000 6 H 2.525321 3.376167 2.179756 3.146112 1.100194 7 C 1.371127 2.181106 2.293512 3.256309 2.368659 8 H 2.155390 2.590766 3.273707 4.264669 3.235124 9 C 3.553754 4.562520 2.479609 2.873135 1.462873 10 C 2.543794 3.481441 2.901477 3.687658 2.667624 11 O 4.118928 5.116556 2.974981 3.010128 2.411164 12 O 3.651291 4.589689 3.895786 4.702261 3.302574 13 O 4.496987 5.478120 3.581649 4.101244 2.296147 14 O 2.815096 3.642248 3.022315 3.443966 3.249106 15 C 5.834696 6.846286 4.847257 5.202150 3.653186 16 H 6.134035 7.123293 4.969361 5.094576 3.968947 17 H 6.073762 7.132380 5.238535 5.652162 4.061182 18 H 6.490526 7.454655 5.547336 5.960858 4.283065 19 C 4.241540 5.079962 4.212389 4.457446 4.260560 20 H 4.656447 5.340062 4.704453 4.776655 5.017235 21 H 4.835307 5.680411 4.956814 5.356532 4.804390 22 H 4.533533 5.463099 4.144526 4.267359 4.043405 6 7 8 9 10 6 H 0.000000 7 C 2.321085 0.000000 8 H 2.852947 1.094449 0.000000 9 C 2.157661 3.479921 4.365710 0.000000 10 C 2.845153 1.492330 2.152522 3.156302 0.000000 11 O 3.284434 4.116114 5.100239 1.209067 3.507640 12 O 3.263592 2.452846 2.764604 3.446438 1.208802 13 O 2.376724 4.212452 4.875576 1.373551 3.904851 14 O 3.797066 2.320061 3.134120 3.561101 1.382590 15 C 3.817039 5.490687 6.158809 2.400915 4.911499 16 H 4.378115 5.982424 6.775552 2.584049 5.397606 17 H 4.204393 5.523334 6.141577 2.814214 4.687676 18 H 4.225417 6.134732 6.689084 3.234703 5.695752 19 C 4.861744 3.689559 4.419657 4.099752 2.420282 20 H 5.695399 4.301997 5.020769 4.947293 3.243993 21 H 5.211385 4.003831 4.520162 4.618325 2.594182 22 H 4.760686 4.108997 4.961602 3.535288 2.846547 11 12 13 14 15 11 O 0.000000 12 O 3.811152 0.000000 13 O 2.272569 3.838556 0.000000 14 O 3.478470 2.263592 4.615737 0.000000 15 C 2.696023 4.626729 1.450212 5.482217 0.000000 16 H 2.482541 5.267760 2.101371 5.727734 1.095474 17 H 2.924348 4.183653 2.074583 5.248309 1.094868 18 H 3.715286 5.347148 2.001985 6.410020 1.094954 19 C 3.663660 2.696172 5.071010 1.455215 5.587349 20 H 4.405205 3.682978 6.029105 2.005293 6.551991 21 H 4.310997 2.414373 5.364927 2.109806 5.795745 22 H 2.863463 3.025123 4.500226 2.069444 4.825286 16 17 18 19 20 16 H 0.000000 17 H 1.803559 0.000000 18 H 1.816167 1.814399 0.000000 19 C 5.742522 5.134825 6.595246 0.000000 20 H 6.602359 6.138948 7.585885 1.094402 0.000000 21 H 6.099509 5.176321 6.740164 1.095054 1.815961 22 H 4.848304 4.389374 5.882188 1.096752 1.815912 21 22 21 H 0.000000 22 H 1.808832 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2902427 0.7234699 0.6049213 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.1237179605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000342 -0.000225 0.000052 Rot= 1.000000 -0.000022 -0.000035 0.000002 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) = -0.168659310049 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9957 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=1.51D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.38D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.52D-04 Max=5.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.39D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.18D-05 Max=4.18D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.76D-06 Max=6.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.23D-06 Max=1.21D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.22D-07 Max=1.87D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.31D-08 Max=5.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=7.83D-09 Max=1.18D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.11D-09 Max=5.42D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002153663 0.002329325 0.012255604 2 1 -0.002194133 0.001941665 0.001482142 3 6 -0.002273211 -0.008478704 0.001878100 4 1 0.001374757 -0.001961284 -0.000050210 5 6 -0.011732134 0.004400291 -0.010376025 6 1 0.000592893 -0.001713983 -0.000091364 7 6 0.030894814 -0.001427603 0.000896529 8 1 0.005455936 -0.001178620 -0.001114207 9 6 -0.009191199 0.003434120 -0.006532960 10 6 0.003245343 0.002315814 0.002558604 11 8 -0.003225279 -0.002838968 -0.002186923 12 8 -0.002433328 0.003734710 -0.000359682 13 8 -0.003767889 -0.000825221 -0.000749323 14 8 -0.001766083 0.001160728 0.000639699 15 6 -0.001557082 -0.001576980 0.000825545 16 1 -0.000199550 -0.000207467 0.000088210 17 1 -0.000027677 -0.000094277 0.000067578 18 1 -0.000146361 -0.000197683 0.000088951 19 6 -0.000749409 0.000962475 0.000536563 20 1 -0.000043414 0.000104644 0.000058128 21 1 -0.000050278 0.000091378 0.000047336 22 1 -0.000053054 0.000025641 0.000037706 ------------------------------------------------------------------- Cartesian Forces: Max 0.030894814 RMS 0.005145738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000895 at pt 45 Maximum DWI gradient std dev = 0.002220923 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 1.77177 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.654633 1.981403 -0.100127 2 1 0 2.329865 2.822187 -0.192482 3 6 0 0.454054 1.797500 -0.890768 4 1 0 0.386239 1.862582 -1.968265 5 6 0 -0.499447 1.328000 -0.035157 6 1 0 -0.574999 1.631977 1.019948 7 6 0 1.682951 1.058612 0.909481 8 1 0 2.155380 1.276217 1.872333 9 6 0 -1.464887 0.301270 -0.423301 10 6 0 1.388044 -0.396952 0.755782 11 8 0 -1.416577 -0.465491 -1.356884 12 8 0 0.942139 -1.194410 1.546976 13 8 0 -2.456241 0.269470 0.526597 14 8 0 1.926409 -0.800081 -0.452430 15 6 0 -3.498134 -0.721153 0.338080 16 1 0 -3.795871 -0.769094 -0.715092 17 1 0 -3.119985 -1.689890 0.680583 18 1 0 -4.306261 -0.349238 0.976471 19 6 0 1.765115 -2.199848 -0.815706 20 1 0 2.559501 -2.352132 -1.552938 21 1 0 1.886722 -2.846255 0.059778 22 1 0 0.768055 -2.313931 -1.258110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082306 0.000000 3 C 1.449249 2.248611 0.000000 4 H 2.261168 2.802129 1.081589 0.000000 5 C 2.251936 3.203490 1.364428 2.192515 0.000000 6 H 2.519509 3.365237 2.176507 3.147471 1.100616 7 C 1.368083 2.177847 2.301530 3.257185 2.393276 8 H 2.153748 2.585329 3.286483 4.268943 3.269450 9 C 3.557905 4.561627 2.477814 2.872504 1.461816 10 C 2.541696 3.485554 2.898117 3.678252 2.676502 11 O 4.122992 5.118642 2.972820 3.007301 2.409295 12 O 3.647791 4.591792 3.890032 4.691604 3.308152 13 O 4.496974 5.471768 3.579611 4.103905 2.294580 14 O 2.816848 3.653926 3.017846 3.429235 3.253863 15 C 5.834967 6.841223 4.844943 5.204159 3.651090 16 H 6.136074 7.120046 4.967910 5.097667 3.965668 17 H 6.073292 7.128951 5.234958 5.650669 4.060439 18 H 6.490239 7.447318 5.545779 5.965164 4.281162 19 C 4.243480 5.091973 4.207530 4.442188 4.264178 20 H 4.659288 5.355105 4.700086 4.760186 5.020378 21 H 4.835877 5.691331 4.951821 5.342055 4.809077 22 H 4.536170 5.473073 4.139734 4.253630 4.045471 6 7 8 9 10 6 H 0.000000 7 C 2.332228 0.000000 8 H 2.882377 1.094360 0.000000 9 C 2.155376 3.501251 4.396224 0.000000 10 C 2.835467 1.493070 2.152901 3.164959 0.000000 11 O 3.279780 4.131148 5.120573 1.209064 3.511974 12 O 3.250836 2.455873 2.771608 3.451496 1.208618 13 O 2.374635 4.231105 4.908318 1.373354 3.908346 14 O 3.786799 2.317070 3.125374 3.565769 1.382797 15 C 3.814037 5.507967 6.189155 2.399822 4.914704 16 H 4.376016 5.999769 6.804076 2.581532 5.401382 17 H 4.198443 5.538488 6.168268 2.814716 4.690380 18 H 4.224857 6.152819 6.722906 3.233563 5.698779 19 C 4.850634 3.687897 4.411450 4.103960 2.421197 20 H 5.684888 4.297094 5.006067 4.950991 3.244261 21 H 5.199669 4.001438 4.511353 4.623155 2.594646 22 H 4.750108 4.112120 4.961200 3.538674 2.848676 11 12 13 14 15 11 O 0.000000 12 O 3.811466 0.000000 13 O 2.273449 3.838373 0.000000 14 O 3.479303 2.263163 4.616281 0.000000 15 C 2.696506 4.626168 1.449970 5.482409 0.000000 16 H 2.482964 5.267502 2.101193 5.728388 1.095498 17 H 2.924384 4.182940 2.074454 5.248006 1.094878 18 H 3.715957 5.346541 2.001939 6.410241 1.094958 19 C 3.663883 2.696379 5.071406 1.455106 5.587446 20 H 4.405343 3.683156 6.029505 2.005189 6.552174 21 H 4.311236 2.415074 5.365351 2.109682 5.795704 22 H 2.863408 3.025250 4.500580 2.069455 4.825467 16 17 18 19 20 16 H 0.000000 17 H 1.803495 0.000000 18 H 1.816085 1.814429 0.000000 19 C 5.742974 5.134505 6.595322 0.000000 20 H 6.602934 6.138708 7.586052 1.094417 0.000000 21 H 6.099744 5.175876 6.740064 1.095035 1.815941 22 H 4.848794 4.389169 5.882351 1.096752 1.815946 21 22 21 H 0.000000 22 H 1.808760 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2908901 0.7221412 0.6041324 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.0234074040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000327 -0.000213 0.000044 Rot= 1.000000 -0.000020 -0.000035 0.000001 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) = -0.171089625527 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9957 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=1.51D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.49D-04 Max=5.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.36D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.13D-05 Max=4.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.61D-06 Max=6.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.21D-06 Max=1.14D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.13D-07 Max=1.68D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.03D-08 Max=4.87D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=7.25D-09 Max=1.04D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.04D-09 Max=5.75D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002331982 0.002538796 0.012005403 2 1 -0.002152925 0.001851920 0.001454877 3 6 -0.001588671 -0.008214807 0.002080864 4 1 0.001374194 -0.001870083 0.000000250 5 6 -0.011134956 0.003952226 -0.009640094 6 1 0.000381250 -0.001462425 -0.000171665 7 6 0.030301603 -0.001638089 0.000602224 8 1 0.005365727 -0.001164824 -0.001204338 9 6 -0.009165111 0.003297351 -0.006578308 10 6 0.004004839 0.002206861 0.002663582 11 8 -0.003590756 -0.002852642 -0.002340865 12 8 -0.002556274 0.004100094 -0.000326494 13 8 -0.004035520 -0.000822348 -0.000955003 14 8 -0.001745997 0.001118183 0.000580382 15 6 -0.001716364 -0.001704970 0.000873683 16 1 -0.000223158 -0.000229066 0.000096269 17 1 -0.000026592 -0.000098256 0.000075089 18 1 -0.000156566 -0.000212862 0.000099153 19 6 -0.000830371 0.000979601 0.000540387 20 1 -0.000052090 0.000102133 0.000056636 21 1 -0.000058940 0.000092443 0.000047729 22 1 -0.000061338 0.000030765 0.000040240 ------------------------------------------------------------------- Cartesian Forces: Max 0.030301603 RMS 0.005046787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000704 at pt 45 Maximum DWI gradient std dev = 0.002113014 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 1.94894 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.653232 1.982918 -0.093198 2 1 0 2.315310 2.834994 -0.182508 3 6 0 0.453291 1.792781 -0.889473 4 1 0 0.395754 1.849907 -1.968268 5 6 0 -0.505757 1.330176 -0.040592 6 1 0 -0.573012 1.622698 1.018705 7 6 0 1.700408 1.057603 0.909717 8 1 0 2.192454 1.268309 1.864141 9 6 0 -1.470202 0.303150 -0.427134 10 6 0 1.390584 -0.395705 0.757359 11 8 0 -1.418231 -0.466739 -1.357945 12 8 0 0.941001 -1.192534 1.546842 13 8 0 -2.458065 0.269113 0.526129 14 8 0 1.925657 -0.799604 -0.452193 15 6 0 -3.499181 -0.722184 0.338603 16 1 0 -3.797504 -0.770761 -0.714395 17 1 0 -3.120164 -1.690586 0.681131 18 1 0 -4.307380 -0.350766 0.977197 19 6 0 1.764607 -2.199276 -0.815391 20 1 0 2.559105 -2.351439 -1.552553 21 1 0 1.886279 -2.845614 0.060110 22 1 0 0.767596 -2.313696 -1.257821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082755 0.000000 3 C 1.452606 2.247915 0.000000 4 H 2.261599 2.800719 1.081837 0.000000 5 C 2.256119 3.200474 1.361755 2.190611 0.000000 6 H 2.514408 3.354844 2.173331 3.148355 1.101000 7 C 1.365383 2.174898 2.309302 3.257709 2.417550 8 H 2.152348 2.580382 3.298811 4.272440 3.303358 9 C 3.562158 4.560721 2.476405 2.872167 1.460942 10 C 2.539740 3.489396 2.894832 3.668992 2.685423 11 O 4.127262 5.120784 2.971110 3.004977 2.407682 12 O 3.644241 4.593512 3.884018 4.680784 3.313173 13 O 4.497049 5.465439 3.577917 4.106727 2.293149 14 O 2.818780 3.665360 3.013228 3.414527 3.258397 15 C 5.835357 6.836182 4.843063 5.206518 3.649187 16 H 6.138335 7.116943 4.967058 5.101325 3.962770 17 H 6.072852 7.125386 5.231656 5.649433 4.059681 18 H 6.490048 7.440028 5.544659 5.969774 4.279463 19 C 4.245551 5.103693 4.202565 4.427049 4.267539 20 H 4.662293 5.369874 4.695604 4.743861 5.023315 21 H 4.836582 5.701950 4.946703 5.327654 4.813439 22 H 4.538897 5.482766 4.134927 4.240116 4.047329 6 7 8 9 10 6 H 0.000000 7 C 2.345133 0.000000 8 H 2.913443 1.094272 0.000000 9 C 2.153278 3.522661 4.426796 0.000000 10 C 2.828067 1.493757 2.153348 3.174196 0.000000 11 O 3.275456 4.146303 5.140942 1.209066 3.516959 12 O 3.239860 2.458809 2.778950 3.456524 1.208447 13 O 2.372393 4.249912 4.941254 1.373223 3.912486 14 O 3.778153 2.314035 3.116545 3.570512 1.382915 15 C 3.810968 5.525355 6.219650 2.398838 4.918511 16 H 4.373744 6.017283 6.832734 2.579174 5.405829 17 H 4.192826 5.553622 6.195037 2.815246 4.693547 18 H 4.223954 6.171027 6.756916 3.232543 5.702381 19 C 4.841059 3.686106 4.403078 4.108147 2.422045 20 H 5.675852 4.292051 4.991074 4.954668 3.244384 21 H 5.189685 3.998935 4.502514 4.627969 2.594980 22 H 4.740780 4.115096 4.960607 3.541986 2.850921 11 12 13 14 15 11 O 0.000000 12 O 3.811895 0.000000 13 O 2.274306 3.838218 0.000000 14 O 3.480342 2.262760 4.616957 0.000000 15 C 2.697013 4.625612 1.449745 5.482721 0.000000 16 H 2.483450 5.267306 2.101032 5.729237 1.095519 17 H 2.924416 4.182174 2.074324 5.247722 1.094889 18 H 3.716654 5.345893 2.001919 6.410567 1.094960 19 C 3.664220 2.696664 5.071841 1.454967 5.587572 20 H 4.405584 3.683418 6.029943 2.005054 6.552387 21 H 4.311579 2.415905 5.365820 2.109540 5.795662 22 H 2.863409 3.025426 4.500918 2.069448 4.825647 16 17 18 19 20 16 H 0.000000 17 H 1.803430 0.000000 18 H 1.815999 1.814456 0.000000 19 C 5.743512 5.134134 6.595406 0.000000 20 H 6.603600 6.138418 7.586234 1.094436 0.000000 21 H 6.100022 5.175349 6.739935 1.095016 1.815925 22 H 4.849340 4.388904 5.882497 1.096753 1.815984 21 22 21 H 0.000000 22 H 1.808682 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2915611 0.7207600 0.6033022 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.9173398358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000311 -0.000202 0.000036 Rot= 1.000000 -0.000018 -0.000036 0.000001 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) = -0.173457229956 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9956 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=1.51D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.25D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.46D-04 Max=5.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.34D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.07D-05 Max=3.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.45D-06 Max=6.65D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.18D-06 Max=1.06D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.06D-07 Max=1.49D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 27 RMS=3.80D-08 Max=4.54D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.73D-09 Max=9.03D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002431111 0.002677492 0.011682094 2 1 -0.002084149 0.001744841 0.001417094 3 6 -0.000958713 -0.007891900 0.002310122 4 1 0.001360178 -0.001770622 0.000050815 5 6 -0.010452813 0.003485144 -0.008870378 6 1 0.000184188 -0.001211656 -0.000233303 7 6 0.029422569 -0.001784873 0.000286326 8 1 0.005209538 -0.001132331 -0.001277114 9 6 -0.009011062 0.003114479 -0.006536422 10 6 0.004700810 0.002083564 0.002726241 11 8 -0.003950486 -0.002821980 -0.002481355 12 8 -0.002628524 0.004455350 -0.000281580 13 8 -0.004272657 -0.000804150 -0.001182055 14 8 -0.001678517 0.001053479 0.000501780 15 6 -0.001863149 -0.001821967 0.000913562 16 1 -0.000245872 -0.000249746 0.000103812 17 1 -0.000024973 -0.000101205 0.000082382 18 1 -0.000164664 -0.000225924 0.000109270 19 6 -0.000910456 0.000977674 0.000534872 20 1 -0.000061720 0.000096034 0.000053730 21 1 -0.000068231 0.000091781 0.000047349 22 1 -0.000070189 0.000036516 0.000042756 ------------------------------------------------------------------- Cartesian Forces: Max 0.029422569 RMS 0.004910787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000548 at pt 45 Maximum DWI gradient std dev = 0.002053458 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 2.12611 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.651746 1.984551 -0.086248 2 1 0 2.300821 2.847421 -0.172492 3 6 0 0.452864 1.788110 -0.887991 4 1 0 0.405457 1.837524 -1.967904 5 6 0 -0.511857 1.332143 -0.045738 6 1 0 -0.572303 1.614851 1.016988 7 6 0 1.717863 1.056485 0.909771 8 1 0 2.229496 1.260420 1.855223 9 6 0 -1.475574 0.304973 -0.431051 10 6 0 1.393610 -0.394492 0.759014 11 8 0 -1.420103 -0.468007 -1.359103 12 8 0 0.939803 -1.190435 1.546726 13 8 0 -2.460051 0.268755 0.525538 14 8 0 1.924921 -0.799145 -0.451988 15 6 0 -3.500349 -0.723318 0.339165 16 1 0 -3.799353 -0.772630 -0.713623 17 1 0 -3.120337 -1.691323 0.681751 18 1 0 -4.308588 -0.352433 0.978020 19 6 0 1.764032 -2.198690 -0.815071 20 1 0 2.558624 -2.350780 -1.552181 21 1 0 1.885753 -2.844962 0.060448 22 1 0 0.767055 -2.313409 -1.257504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083180 0.000000 3 C 1.455576 2.247003 0.000000 4 H 2.261743 2.799249 1.082081 0.000000 5 C 2.260189 3.197388 1.359406 2.188971 0.000000 6 H 2.510020 3.344986 2.170238 3.148837 1.101347 7 C 1.362986 2.172230 2.316775 3.257827 2.441441 8 H 2.151155 2.575905 3.310605 4.275098 3.336737 9 C 3.566512 4.559830 2.475351 2.872091 1.460238 10 C 2.537903 3.492955 2.891606 3.659839 2.694382 11 O 4.131762 5.123024 2.969851 3.003128 2.406320 12 O 3.640605 4.594819 3.877717 4.669762 3.317628 13 O 4.497235 5.459182 3.576532 4.109675 2.291858 14 O 2.820878 3.676528 3.008478 3.399823 3.262715 15 C 5.835890 6.831218 4.841599 5.209203 3.647486 16 H 6.140857 7.114050 4.966804 5.105541 3.960274 17 H 6.072450 7.121718 5.228605 5.648420 4.058910 18 H 6.489972 7.432834 5.543947 5.974663 4.277972 19 C 4.247740 5.115103 4.197506 4.412003 4.270635 20 H 4.665456 5.384356 4.691032 4.727668 5.026046 21 H 4.837403 5.712246 4.941464 5.313300 4.817469 22 H 4.541693 5.492162 4.130099 4.226779 4.048955 6 7 8 9 10 6 H 0.000000 7 C 2.359688 0.000000 8 H 2.945901 1.094183 0.000000 9 C 2.151394 3.544096 4.457294 0.000000 10 C 2.822910 1.494391 2.153860 3.183979 0.000000 11 O 3.271524 4.161574 5.161291 1.209073 3.522613 12 O 3.230590 2.461654 2.786605 3.461487 1.208286 13 O 2.370041 4.268855 4.974265 1.373160 3.917283 14 O 3.771126 2.310979 3.107699 3.575316 1.382954 15 C 3.807877 5.542835 6.250181 2.397984 4.922929 16 H 4.371376 6.034960 6.861434 2.577018 5.410962 17 H 4.187559 5.568718 6.221779 2.815807 4.697175 18 H 4.222742 6.189331 6.790973 3.231660 5.706556 19 C 4.833011 3.684207 4.394607 4.112280 2.422826 20 H 5.668294 4.286903 4.975891 4.958297 3.244371 21 H 5.181402 3.996351 4.493721 4.632729 2.595188 22 H 4.732696 4.117924 4.959844 3.545185 2.853271 11 12 13 14 15 11 O 0.000000 12 O 3.812467 0.000000 13 O 2.275123 3.838107 0.000000 14 O 3.481623 2.262393 4.617786 0.000000 15 C 2.697540 4.625078 1.449539 5.483176 0.000000 16 H 2.484003 5.267194 2.100888 5.730311 1.095536 17 H 2.924445 4.181364 2.074195 5.247473 1.094900 18 H 3.717371 5.345211 2.001924 6.411014 1.094962 19 C 3.664690 2.697039 5.072317 1.454799 5.587727 20 H 4.405948 3.683776 6.030421 2.004888 6.552631 21 H 4.312044 2.416879 5.366335 2.109381 5.795614 22 H 2.863476 3.025660 4.501225 2.069421 4.825814 16 17 18 19 20 16 H 0.000000 17 H 1.803366 0.000000 18 H 1.815913 1.814481 0.000000 19 C 5.744144 5.133708 6.595495 0.000000 20 H 6.604362 6.138072 7.586429 1.094457 0.000000 21 H 6.100342 5.174730 6.739769 1.094996 1.815913 22 H 4.849937 4.388566 5.882614 1.096754 1.816025 21 22 21 H 0.000000 22 H 1.808598 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2922622 0.7193262 0.6024309 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.8058125086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000294 -0.000192 0.000031 Rot= 1.000000 -0.000015 -0.000036 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) = -0.175746600915 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9956 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=1.51D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.21D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.43D-04 Max=5.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.32D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.01D-05 Max=3.79D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.28D-06 Max=6.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.15D-06 Max=9.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=1.99D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 24 RMS=3.59D-08 Max=4.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.27D-09 Max=7.70D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002450776 0.002749309 0.011308222 2 1 -0.001994236 0.001627384 0.001372190 3 6 -0.000401096 -0.007532510 0.002556050 4 1 0.001335370 -0.001669314 0.000100077 5 6 -0.009730368 0.003020714 -0.008097249 6 1 0.000008139 -0.000974515 -0.000277030 7 6 0.028332903 -0.001871773 -0.000032087 8 1 0.005001938 -0.001084526 -0.001330752 9 6 -0.008752360 0.002895311 -0.006418995 10 6 0.005314717 0.001954775 0.002746136 11 8 -0.004298469 -0.002751680 -0.002609112 12 8 -0.002647409 0.004797942 -0.000226680 13 8 -0.004478616 -0.000771482 -0.001425150 14 8 -0.001566076 0.000969583 0.000408922 15 6 -0.001993924 -0.001926381 0.000944582 16 1 -0.000267239 -0.000269159 0.000110711 17 1 -0.000022821 -0.000103126 0.000089311 18 1 -0.000170473 -0.000236633 0.000119097 19 6 -0.000989399 0.000957304 0.000520742 20 1 -0.000072238 0.000086464 0.000049522 21 1 -0.000078048 0.000089480 0.000046263 22 1 -0.000079521 0.000042832 0.000045231 ------------------------------------------------------------------- Cartesian Forces: Max 0.028332903 RMS 0.004749201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000423 at pt 33 Maximum DWI gradient std dev = 0.002032333 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 2.30328 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.650211 1.986280 -0.079268 2 1 0 2.286468 2.859441 -0.162427 3 6 0 0.452749 1.783485 -0.886294 4 1 0 0.415335 1.825392 -1.967158 5 6 0 -0.517746 1.333902 -0.050605 6 1 0 -0.572795 1.608374 1.014892 7 6 0 1.735287 1.055282 0.909632 8 1 0 2.266345 1.252613 1.845622 9 6 0 -1.480974 0.306722 -0.435031 10 6 0 1.397115 -0.393310 0.760735 11 8 0 -1.422211 -0.469284 -1.360365 12 8 0 0.938560 -1.188093 1.546634 13 8 0 -2.462208 0.268401 0.524806 14 8 0 1.924218 -0.798711 -0.451820 15 6 0 -3.501640 -0.724559 0.339767 16 1 0 -3.801430 -0.774714 -0.712771 17 1 0 -3.120498 -1.692101 0.682445 18 1 0 -4.309879 -0.354238 0.978947 19 6 0 1.763386 -2.198099 -0.814750 20 1 0 2.558041 -2.350178 -1.551829 21 1 0 1.885130 -2.844306 0.060789 22 1 0 0.766422 -2.313061 -1.257156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083582 0.000000 3 C 1.458195 2.245928 0.000000 4 H 2.261622 2.797758 1.082323 0.000000 5 C 2.264168 3.194275 1.357337 2.187552 0.000000 6 H 2.506343 3.335661 2.167236 3.148988 1.101657 7 C 1.360851 2.169816 2.323904 3.257493 2.464922 8 H 2.150137 2.571879 3.321795 4.276869 3.369488 9 C 3.570966 4.558981 2.474621 2.872239 1.459688 10 C 2.536161 3.496222 2.888419 3.650745 2.703374 11 O 4.136518 5.125404 2.969037 3.001718 2.405204 12 O 3.636846 4.595681 3.871101 4.658497 3.321514 13 O 4.497555 5.453045 3.575424 4.112707 2.290703 14 O 2.823127 3.687418 3.003618 3.385099 3.266833 15 C 5.836592 6.826379 4.840527 5.212183 3.645994 16 H 6.143680 7.111432 4.967145 5.110298 3.958195 17 H 6.072096 7.117979 5.225775 5.647590 4.058124 18 H 6.490032 7.425784 5.543610 5.979797 4.276689 19 C 4.250032 5.126193 4.192361 4.397018 4.273466 20 H 4.668775 5.398549 4.686402 4.711590 5.028577 21 H 4.838322 5.722205 4.936104 5.298957 4.821166 22 H 4.544539 5.501250 4.125241 4.213569 4.050332 6 7 8 9 10 6 H 0.000000 7 C 2.375759 0.000000 8 H 2.979495 1.094093 0.000000 9 C 2.149735 3.565500 4.487592 0.000000 10 C 2.819908 1.494975 2.154438 3.194260 0.000000 11 O 3.268029 4.176958 5.181575 1.209083 3.528943 12 O 3.222913 2.464402 2.794539 3.466354 1.208135 13 O 2.367613 4.287917 5.007239 1.373163 3.922741 14 O 3.765684 2.307929 3.098906 3.580167 1.382923 15 C 3.804800 5.560393 6.280641 2.397279 4.927955 16 H 4.368983 6.052794 6.890089 2.575105 5.416786 17 H 4.182636 5.583759 6.248391 2.816396 4.701256 18 H 4.221248 6.207703 6.824941 3.230930 5.711298 19 C 4.826444 3.682223 4.386110 4.116331 2.423545 20 H 5.662184 4.281691 4.960632 4.961854 3.244231 21 H 5.174753 3.993717 4.485053 4.637399 2.595277 22 H 4.725818 4.120607 4.958934 3.548231 2.855714 11 12 13 14 15 11 O 0.000000 12 O 3.813210 0.000000 13 O 2.275883 3.838064 0.000000 14 O 3.483182 2.262070 4.618794 0.000000 15 C 2.698081 4.624582 1.449354 5.483797 0.000000 16 H 2.484623 5.267191 2.100763 5.731642 1.095549 17 H 2.924472 4.180526 2.074070 5.247271 1.094913 18 H 3.718098 5.344501 2.001952 6.411600 1.094961 19 C 3.665313 2.697515 5.072837 1.454604 5.587908 20 H 4.406452 3.684242 6.030943 2.004695 6.552900 21 H 4.312645 2.418010 5.366899 2.109207 5.795553 22 H 2.863613 3.025958 4.501487 2.069375 4.825956 16 17 18 19 20 16 H 0.000000 17 H 1.803302 0.000000 18 H 1.815828 1.814503 0.000000 19 C 5.744876 5.133220 6.595583 0.000000 20 H 6.605224 6.137658 7.586629 1.094482 0.000000 21 H 6.100703 5.174006 6.739554 1.094976 1.815904 22 H 4.850581 4.388141 5.882684 1.096757 1.816070 21 22 21 H 0.000000 22 H 1.808509 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2929997 0.7178395 0.6015189 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6891437334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000277 -0.000182 0.000027 Rot= 1.000000 -0.000013 -0.000036 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) = -0.177947173474 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9955 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=1.51D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.19D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.40D-04 Max=5.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.30D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.95D-05 Max=3.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.11D-06 Max=6.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.12D-06 Max=8.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=1.93D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=3.41D-08 Max=4.20D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.87D-09 Max=6.43D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002396597 0.002761247 0.010898617 2 1 -0.001888951 0.001504967 0.001322456 3 6 0.000076900 -0.007154055 0.002808470 4 1 0.001301871 -0.001570328 0.000147022 5 6 -0.009000704 0.002573690 -0.007339437 6 1 -0.000143690 -0.000759377 -0.000304756 7 6 0.027094094 -0.001905443 -0.000336127 8 1 0.004756048 -0.001024866 -0.001364342 9 6 -0.008412150 0.002649120 -0.006238292 10 6 0.005834979 0.001827312 0.002723900 11 8 -0.004628665 -0.002647110 -0.002725254 12 8 -0.002612140 0.005125119 -0.000163776 13 8 -0.004653697 -0.000725545 -0.001677919 14 8 -0.001412329 0.000869390 0.000306894 15 6 -0.002105920 -0.002016843 0.000966282 16 1 -0.000286842 -0.000286987 0.000116843 17 1 -0.000020139 -0.000104037 0.000095725 18 1 -0.000173944 -0.000244882 0.000128400 19 6 -0.001067054 0.000919629 0.000498941 20 1 -0.000083543 0.000073696 0.000044166 21 1 -0.000088287 0.000085660 0.000044549 22 1 -0.000089238 0.000049643 0.000047639 ------------------------------------------------------------------- Cartesian Forces: Max 0.027094094 RMS 0.004570803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000325 at pt 33 Maximum DWI gradient std dev = 0.002038509 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 2.48045 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.648663 1.988080 -0.072252 2 1 0 2.272319 2.871037 -0.152306 3 6 0 0.452919 1.778901 -0.884355 4 1 0 0.425373 1.813468 -1.966019 5 6 0 -0.523429 1.335455 -0.055197 6 1 0 -0.574402 1.603177 1.012503 7 6 0 1.752651 1.054014 0.909297 8 1 0 2.302844 1.244950 1.835401 9 6 0 -1.486374 0.308382 -0.439056 10 6 0 1.401091 -0.392155 0.762505 11 8 0 -1.424571 -0.470560 -1.361739 12 8 0 0.937291 -1.185488 1.546572 13 8 0 -2.464542 0.268057 0.523915 14 8 0 1.923568 -0.798310 -0.451696 15 6 0 -3.503056 -0.725912 0.340407 16 1 0 -3.803748 -0.777026 -0.711837 17 1 0 -3.120643 -1.692918 0.683219 18 1 0 -4.311248 -0.356180 0.979987 19 6 0 1.762659 -2.197511 -0.814431 20 1 0 2.557340 -2.349660 -1.551508 21 1 0 1.884397 -2.843656 0.061129 22 1 0 0.765682 -2.312643 -1.256773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083960 0.000000 3 C 1.460503 2.244743 0.000000 4 H 2.261257 2.796286 1.082567 0.000000 5 C 2.268081 3.191183 1.355508 2.186312 0.000000 6 H 2.503370 3.326871 2.164333 3.148868 1.101934 7 C 1.358945 2.167632 2.330654 3.256667 2.487971 8 H 2.149264 2.568282 3.332326 4.277722 3.401525 9 C 3.575526 4.558202 2.474182 2.872573 1.459277 10 C 2.534489 3.499192 2.885249 3.641654 2.712388 11 O 4.141553 5.127963 2.968660 3.000705 2.404330 12 O 3.632929 4.596072 3.864145 4.646944 3.324834 13 O 4.498038 5.447076 3.574556 4.115783 2.289679 14 O 2.825513 3.698022 2.998669 3.370333 3.270773 15 C 5.837486 6.821713 4.839821 5.215420 3.644710 16 H 6.146842 7.109151 4.968072 5.115574 3.956544 17 H 6.071801 7.114199 5.223137 5.646896 4.057317 18 H 6.490247 7.418920 5.543612 5.985141 4.275606 19 C 4.252411 5.136959 4.187142 4.382059 4.276036 20 H 4.672247 5.412456 4.681741 4.695608 5.030920 21 H 4.839322 5.731820 4.930629 5.284589 4.824534 22 H 4.547413 5.510022 4.120345 4.200432 4.051445 6 7 8 9 10 6 H 0.000000 7 C 2.393200 0.000000 8 H 3.013973 1.094001 0.000000 9 C 2.148305 3.586824 4.517576 0.000000 10 C 2.818940 1.495509 2.155082 3.204989 0.000000 11 O 3.264997 4.192455 5.201760 1.209097 3.535948 12 O 3.216690 2.467043 2.802710 3.471097 1.207993 13 O 2.365141 4.307083 5.040068 1.373226 3.928857 14 O 3.761765 2.304912 3.090238 3.585057 1.382834 15 C 3.801760 5.578013 6.310926 2.396734 4.933580 16 H 4.366622 6.070779 6.918618 2.573469 5.423298 17 H 4.178040 5.598727 6.274775 2.817009 4.705778 18 H 4.219497 6.226116 6.858686 3.230362 5.716590 19 C 4.821283 3.680184 4.377664 4.120270 2.424205 20 H 5.657463 4.276457 4.945416 4.965317 3.243978 21 H 5.169635 3.991062 4.476587 4.641942 2.595259 22 H 4.720073 4.123148 4.957910 3.551083 2.858234 11 12 13 14 15 11 O 0.000000 12 O 3.814156 0.000000 13 O 2.276573 3.838110 0.000000 14 O 3.485058 2.261796 4.620006 0.000000 15 C 2.698630 4.624145 1.449193 5.484607 0.000000 16 H 2.485312 5.267324 2.100655 5.733260 1.095558 17 H 2.924495 4.179676 2.073950 5.247134 1.094925 18 H 3.718826 5.343775 2.001999 6.412341 1.094960 19 C 3.666107 2.698102 5.073403 1.454384 5.588113 20 H 4.407113 3.684828 6.031511 2.004480 6.553191 21 H 4.313399 2.419312 5.367513 2.109020 5.795471 22 H 2.863825 3.026329 4.501689 2.069312 4.826057 16 17 18 19 20 16 H 0.000000 17 H 1.803240 0.000000 18 H 1.815747 1.814520 0.000000 19 C 5.745711 5.132660 6.595664 0.000000 20 H 6.606184 6.137166 7.586827 1.094509 0.000000 21 H 6.101101 5.173163 6.739277 1.094956 1.815897 22 H 4.851265 4.387613 5.882692 1.096761 1.816116 21 22 21 H 0.000000 22 H 1.808415 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937791 0.7162997 0.6005667 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.5676525857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000259 -0.000174 0.000025 Rot= 1.000000 -0.000011 -0.000036 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) = -0.180052171818 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9955 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=1.51D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.15D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.38D-04 Max=5.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.27D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.90D-05 Max=3.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.94D-06 Max=6.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.09D-06 Max=8.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.88D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=3.27D-08 Max=4.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.53D-09 Max=5.28D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002278253 0.002721756 0.010463143 2 1 -0.001773301 0.001381658 0.001269331 3 6 0.000474980 -0.006769911 0.003057919 4 1 0.001261302 -0.001476053 0.000190936 5 6 -0.008286768 0.002153094 -0.006607668 6 1 -0.000270478 -0.000570838 -0.000318903 7 6 0.025755736 -0.001893639 -0.000612271 8 1 0.004483447 -0.000956701 -0.001377842 9 6 -0.008012327 0.002384815 -0.006006721 10 6 0.006256049 0.001706234 0.002661202 11 8 -0.004935262 -0.002513907 -0.002831016 12 8 -0.002523733 0.005433779 -0.000094877 13 8 -0.004798937 -0.000667823 -0.001933388 14 8 -0.001221871 0.000755708 0.000200570 15 6 -0.002197237 -0.002092314 0.000978381 16 1 -0.000304307 -0.000302952 0.000122091 17 1 -0.000016929 -0.000103963 0.000101464 18 1 -0.000175167 -0.000250691 0.000136932 19 6 -0.001143356 0.000866283 0.000470620 20 1 -0.000095506 0.000058124 0.000037844 21 1 -0.000098846 0.000080471 0.000042299 22 1 -0.000099238 0.000056870 0.000049953 ------------------------------------------------------------------- Cartesian Forces: Max 0.025755736 RMS 0.004382281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000247 at pt 33 Maximum DWI gradient std dev = 0.002061566 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 2.65763 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.647137 1.989931 -0.065198 2 1 0 2.258435 2.882194 -0.142131 3 6 0 0.453349 1.774355 -0.882151 4 1 0 0.435554 1.801702 -1.964473 5 6 0 -0.528912 1.336805 -0.059519 6 1 0 -0.577032 1.599151 1.009900 7 6 0 1.769929 1.052702 0.908771 8 1 0 2.338851 1.237486 1.824637 9 6 0 -1.491753 0.309938 -0.443107 10 6 0 1.405520 -0.391022 0.764306 11 8 0 -1.427201 -0.471825 -1.363233 12 8 0 0.936017 -1.182599 1.546543 13 8 0 -2.467059 0.267729 0.522848 14 8 0 1.922992 -0.797951 -0.451621 15 6 0 -3.504599 -0.727378 0.341084 16 1 0 -3.806315 -0.779575 -0.710818 17 1 0 -3.120766 -1.693772 0.684075 18 1 0 -4.312687 -0.358257 0.981145 19 6 0 1.761844 -2.196936 -0.814117 20 1 0 2.556504 -2.349255 -1.551226 21 1 0 1.883540 -2.843021 0.061466 22 1 0 0.764823 -2.312143 -1.256353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084314 0.000000 3 C 1.462537 2.243495 0.000000 4 H 2.260666 2.794868 1.082814 0.000000 5 C 2.271958 3.188158 1.353887 2.185217 0.000000 6 H 2.501094 3.318621 2.161537 3.148532 1.102179 7 C 1.357237 2.165657 2.337000 3.255317 2.510572 8 H 2.148515 2.565094 3.342162 4.277644 3.432779 9 C 3.580198 4.557520 2.474004 2.873052 1.458992 10 C 2.532863 3.501861 2.882067 3.632508 2.721416 11 O 4.146889 5.130735 2.968709 3.000045 2.403692 12 O 3.628822 4.595971 3.856826 4.635057 3.327590 13 O 4.498710 5.441316 3.573896 4.118860 2.288775 14 O 2.828021 3.708338 2.993654 3.355502 3.274563 15 C 5.838597 6.817262 4.839455 5.218874 3.643631 16 H 6.150376 7.107260 4.969572 5.121337 3.955328 17 H 6.071572 7.110407 5.220658 5.646288 4.056481 18 H 6.490633 7.412281 5.543916 5.990650 4.274713 19 C 4.254867 5.147400 4.181858 4.367089 4.278353 20 H 4.675870 5.426089 4.677081 4.679706 5.033092 21 H 4.840388 5.741087 4.925041 5.270157 4.827578 22 H 4.550293 5.518469 4.115399 4.187311 4.052281 6 7 8 9 10 6 H 0.000000 7 C 2.411858 0.000000 8 H 3.049093 1.093904 0.000000 9 C 2.147095 3.608025 4.547145 0.000000 10 C 2.819861 1.495996 2.155793 3.216113 0.000000 11 O 3.262436 4.208067 5.221820 1.209112 3.543623 12 O 3.211766 2.469562 2.811066 3.475693 1.207859 13 O 2.362649 4.326337 5.072658 1.373344 3.935623 14 O 3.759290 2.301958 3.081767 3.589982 1.382696 15 C 3.798776 5.595677 6.340940 2.396358 4.939790 16 H 4.364342 6.088908 6.946951 2.572140 5.430487 17 H 4.173738 5.613601 6.300839 2.817638 4.710718 18 H 4.217510 6.244539 6.892084 3.229961 5.722411 19 C 4.817432 3.678118 4.369349 4.124070 2.424812 20 H 5.654054 4.271252 4.930368 4.968664 3.243629 21 H 5.165930 3.988420 4.468402 4.646326 2.595147 22 H 4.715368 4.125552 4.956806 3.553704 2.860815 11 12 13 14 15 11 O 0.000000 12 O 3.815337 0.000000 13 O 2.277179 3.838272 0.000000 14 O 3.487290 2.261578 4.621452 0.000000 15 C 2.699183 4.623789 1.449056 5.485627 0.000000 16 H 2.486069 5.267620 2.100567 5.735197 1.095562 17 H 2.924516 4.178832 2.073840 5.247076 1.094938 18 H 3.719548 5.343043 2.002058 6.413255 1.094959 19 C 3.667089 2.698811 5.074019 1.454143 5.588336 20 H 4.407946 3.685544 6.032128 2.004248 6.553494 21 H 4.314319 2.420796 5.368179 2.108822 5.795357 22 H 2.864116 3.026781 4.501817 2.069233 4.826100 16 17 18 19 20 16 H 0.000000 17 H 1.803181 0.000000 18 H 1.815671 1.814532 0.000000 19 C 5.746649 5.132020 6.595728 0.000000 20 H 6.607242 6.136581 7.587013 1.094539 0.000000 21 H 6.101531 5.172185 6.738923 1.094935 1.815892 22 H 4.851976 4.386963 5.882616 1.096766 1.816163 21 22 21 H 0.000000 22 H 1.808317 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2946052 0.7147065 0.5995749 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.4416488630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000240 -0.000167 0.000024 Rot= 1.000000 -0.000009 -0.000037 -0.000001 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) = -0.182057724076 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9954 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=1.51D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.10D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.36D-04 Max=5.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.26D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.84D-05 Max=3.38D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.78D-06 Max=6.34D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.07D-06 Max=8.53D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.84D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 20 RMS=3.14D-08 Max=3.83D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=4.25D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002107815 0.002639684 0.010008653 2 1 -0.001651529 0.001260418 0.001213665 3 6 0.000797018 -0.006390295 0.003296254 4 1 0.001214905 -0.001387582 0.000231322 5 6 -0.007603120 0.001763530 -0.005907591 6 1 -0.000373020 -0.000410550 -0.000321982 7 6 0.024357425 -0.001844179 -0.000850776 8 1 0.004194171 -0.000883126 -0.001372029 9 6 -0.007572822 0.002110922 -0.005736427 10 6 0.006577323 0.001595026 0.002560905 11 8 -0.005212893 -0.002357594 -0.002927471 12 8 -0.002384819 0.005720514 -0.000021982 13 8 -0.004915839 -0.000600001 -0.002184448 14 8 -0.000999935 0.000631281 0.000094324 15 6 -0.002266883 -0.002152115 0.000980764 16 1 -0.000319318 -0.000316830 0.000126356 17 1 -0.000013205 -0.000102953 0.000106377 18 1 -0.000174337 -0.000254198 0.000144447 19 6 -0.001218280 0.000799288 0.000437111 20 1 -0.000107976 0.000040233 0.000030767 21 1 -0.000109634 0.000074081 0.000039610 22 1 -0.000109416 0.000064443 0.000052152 ------------------------------------------------------------------- Cartesian Forces: Max 0.024357425 RMS 0.004188735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 28 Maximum DWI gradient std dev = 0.002092984 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 2.83480 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645668 1.991810 -0.058108 2 1 0 2.244869 2.892901 -0.131905 3 6 0 0.454012 1.769841 -0.879665 4 1 0 0.445854 1.790051 -1.962511 5 6 0 -0.534204 1.337955 -0.063571 6 1 0 -0.580592 1.596174 1.007152 7 6 0 1.787097 1.051365 0.908061 8 1 0 2.374232 1.230269 1.813418 9 6 0 -1.497088 0.311376 -0.447167 10 6 0 1.410385 -0.389903 0.766117 11 8 0 -1.430113 -0.473065 -1.364857 12 8 0 0.934764 -1.179409 1.546554 13 8 0 -2.469767 0.267422 0.521590 14 8 0 1.922515 -0.797643 -0.451599 15 6 0 -3.506266 -0.728959 0.341795 16 1 0 -3.809137 -0.782370 -0.709713 17 1 0 -3.120862 -1.694660 0.685016 18 1 0 -4.314187 -0.360465 0.982425 19 6 0 1.760931 -2.196383 -0.813812 20 1 0 2.555514 -2.348991 -1.550992 21 1 0 1.882543 -2.842413 0.061797 22 1 0 0.763829 -2.311549 -1.255893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084644 0.000000 3 C 1.464332 2.242226 0.000000 4 H 2.259869 2.793537 1.083066 0.000000 5 C 2.275829 3.185243 1.352444 2.184234 0.000000 6 H 2.499508 3.310918 2.158852 3.148028 1.102396 7 C 1.355700 2.163871 2.342922 3.253425 2.532714 8 H 2.147874 2.562296 3.351280 4.276639 3.463190 9 C 3.584989 4.556962 2.474059 2.873634 1.458820 10 C 2.531258 3.504228 2.878844 3.623249 2.730440 11 O 4.152545 5.133750 2.969169 2.999690 2.403288 12 O 3.624494 4.595357 3.849121 4.622798 3.329788 13 O 4.499596 5.435806 3.573410 4.121893 2.287981 14 O 2.830641 3.718364 2.988597 3.340590 3.278233 15 C 5.839943 6.813062 4.839398 5.222499 3.642747 16 H 6.154312 7.105805 4.971630 5.127553 3.954550 17 H 6.071417 7.106626 5.218306 5.645713 4.055605 18 H 6.491208 7.405898 5.544484 5.996279 4.273992 19 C 4.257386 5.157519 4.176518 4.352079 4.280427 20 H 4.679645 5.439461 4.672448 4.663870 5.035112 21 H 4.841508 5.750011 4.919343 5.255628 4.830306 22 H 4.553156 5.526584 4.110387 4.174152 4.052826 6 7 8 9 10 6 H 0.000000 7 C 2.431580 0.000000 8 H 3.084629 1.093804 0.000000 9 C 2.146093 3.629063 4.576214 0.000000 10 C 2.822514 1.496434 2.156572 3.227576 0.000000 11 O 3.260347 4.223799 5.241738 1.209127 3.551956 12 O 3.207977 2.471942 2.819545 3.480125 1.207731 13 O 2.360156 4.345666 5.104921 1.373508 3.943025 14 O 3.758172 2.299097 3.073562 3.594945 1.382520 15 C 3.795855 5.613368 6.370597 2.396154 4.946560 16 H 4.362178 6.107177 6.975024 2.571144 5.438337 17 H 4.169692 5.628362 6.326497 2.818272 4.716053 18 H 4.215303 6.262943 6.925022 3.229729 5.728732 19 C 4.814782 3.676058 4.361241 4.127708 2.425372 20 H 5.651866 4.266126 4.915610 4.971878 3.243199 21 H 5.163505 3.985823 4.460569 4.650520 2.594957 22 H 4.711596 4.127828 4.955658 3.556054 2.863438 11 12 13 14 15 11 O 0.000000 12 O 3.816789 0.000000 13 O 2.277692 3.838581 0.000000 14 O 3.489914 2.261418 4.623159 0.000000 15 C 2.699732 4.623537 1.448942 5.486880 0.000000 16 H 2.486893 5.268110 2.100496 5.737481 1.095561 17 H 2.924535 4.178018 2.073740 5.247112 1.094949 18 H 3.720255 5.342321 2.002123 6.414359 1.094957 19 C 3.668274 2.699652 5.074686 1.453885 5.588571 20 H 4.408964 3.686400 6.032799 2.004004 6.553802 21 H 4.315419 2.422472 5.368900 2.108615 5.795200 22 H 2.864485 3.027320 4.501853 2.069142 4.826066 16 17 18 19 20 16 H 0.000000 17 H 1.803126 0.000000 18 H 1.815602 1.814539 0.000000 19 C 5.747689 5.131288 6.595765 0.000000 20 H 6.608391 6.135889 7.587176 1.094571 0.000000 21 H 6.101985 5.171054 6.738478 1.094914 1.815887 22 H 4.852702 4.386172 5.882435 1.096773 1.816211 21 22 21 H 0.000000 22 H 1.808215 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954823 0.7130596 0.5985441 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.3114322343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000221 -0.000162 0.000026 Rot= 1.000000 -0.000007 -0.000036 -0.000001 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) = -0.183962204723 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9954 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=1.51D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.04D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.33D-04 Max=5.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.24D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.79D-05 Max=3.25D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.62D-06 Max=6.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.04D-06 Max=8.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.80D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 19 RMS=3.04D-08 Max=3.64D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.03D-09 Max=3.37D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001898358 0.002523686 0.009540303 2 1 -0.001527166 0.001143332 0.001155952 3 6 0.001049162 -0.006022824 0.003516761 4 1 0.001163658 -0.001305151 0.000267826 5 6 -0.006958062 0.001406305 -0.005241823 6 1 -0.000453105 -0.000278070 -0.000316346 7 6 0.022930619 -0.001764422 -0.001045655 8 1 0.003896758 -0.000806873 -0.001348385 9 6 -0.007111125 0.001835427 -0.005438916 10 6 0.006802112 0.001495832 0.002427028 11 8 -0.005456848 -0.002183236 -0.003015298 12 8 -0.002199457 0.005981649 0.000052999 13 8 -0.005006121 -0.000523885 -0.002424277 14 8 -0.000752151 0.000498799 -0.000008091 15 6 -0.002314726 -0.002195960 0.000973471 16 1 -0.000331626 -0.000328450 0.000129552 17 1 -0.000008996 -0.000101063 0.000110319 18 1 -0.000171741 -0.000255631 0.000150712 19 6 -0.001291801 0.000720991 0.000399885 20 1 -0.000120795 0.000020565 0.000023161 21 1 -0.000120563 0.000066679 0.000036588 22 1 -0.000119668 0.000072302 0.000054233 ------------------------------------------------------------------- Cartesian Forces: Max 0.022930619 RMS 0.003994071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000145 at pt 28 Maximum DWI gradient std dev = 0.002126249 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.01197 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.644288 1.993698 -0.050988 2 1 0 2.231668 2.903153 -0.121641 3 6 0 0.454884 1.765351 -0.876879 4 1 0 0.456246 1.778475 -1.960123 5 6 0 -0.539314 1.338907 -0.067350 6 1 0 -0.584990 1.594118 1.004321 7 6 0 1.804127 1.050022 0.907183 8 1 0 2.408870 1.223342 1.801844 9 6 0 -1.502365 0.312685 -0.451219 10 6 0 1.415659 -0.388792 0.767914 11 8 0 -1.433317 -0.474271 -1.366619 12 8 0 0.933560 -1.175898 1.546610 13 8 0 -2.472670 0.267144 0.520128 14 8 0 1.922160 -0.797396 -0.451634 15 6 0 -3.508054 -0.730657 0.342537 16 1 0 -3.812217 -0.785417 -0.708524 17 1 0 -3.120922 -1.695577 0.686041 18 1 0 -4.315741 -0.362801 0.983827 19 6 0 1.759912 -2.195863 -0.813520 20 1 0 2.554351 -2.348898 -1.550817 21 1 0 1.881390 -2.841842 0.062117 22 1 0 0.762687 -2.310849 -1.255388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084950 0.000000 3 C 1.465920 2.240969 0.000000 4 H 2.258885 2.792318 1.083324 0.000000 5 C 2.279723 3.182476 1.351155 2.183334 0.000000 6 H 2.498604 3.303775 2.156287 3.147394 1.102587 7 C 1.354313 2.162259 2.348410 3.250980 2.554385 8 H 2.147329 2.559875 3.359672 4.274729 3.492711 9 C 3.589905 4.556550 2.474317 2.874280 1.458751 10 C 2.529650 3.506292 2.875546 3.613821 2.739440 11 O 4.158534 5.137030 2.970026 2.999593 2.403114 12 O 3.619916 4.594214 3.841011 4.610132 3.331436 13 O 4.500723 5.430581 3.573069 4.124841 2.287285 14 O 2.833361 3.728103 2.983522 3.325590 3.281816 15 C 5.841541 6.809145 4.839619 5.226248 3.642049 16 H 6.158675 7.104824 4.974224 5.134181 3.954206 17 H 6.071341 7.102879 5.216045 5.645117 4.054675 18 H 6.491985 7.399803 5.545279 6.001980 4.273428 19 C 4.259958 5.167322 4.171130 4.337003 4.282266 20 H 4.683571 5.452587 4.667868 4.648094 5.036997 21 H 4.842671 5.758596 4.913538 5.240975 4.832725 22 H 4.555977 5.534357 4.105291 4.160904 4.053068 6 7 8 9 10 6 H 0.000000 7 C 2.452215 0.000000 8 H 3.120372 1.093697 0.000000 9 C 2.145284 3.649906 4.604710 0.000000 10 C 2.826733 1.496827 2.157419 3.239324 0.000000 11 O 3.258719 4.239657 5.261507 1.209142 3.560928 12 O 3.205161 2.474161 2.828081 3.484383 1.207610 13 O 2.357676 4.365055 5.136784 1.373711 3.951045 14 O 3.758317 2.296360 3.065687 3.599951 1.382315 15 C 3.792999 5.631067 6.399820 2.396122 4.953865 16 H 4.360162 6.125575 7.002784 2.570496 5.446822 17 H 4.165854 5.642989 6.351670 2.818901 4.721754 18 H 4.212891 6.281300 6.957399 3.229663 5.735525 19 C 4.813218 3.674037 4.353417 4.131164 2.425891 20 H 5.650802 4.261133 4.901265 4.974945 3.242707 21 H 5.162221 3.983305 4.453158 4.654498 2.594708 22 H 4.708640 4.129984 4.954503 3.558100 2.866082 11 12 13 14 15 11 O 0.000000 12 O 3.818545 0.000000 13 O 2.278106 3.839067 0.000000 14 O 3.492969 2.261320 4.625159 0.000000 15 C 2.700275 4.623415 1.448850 5.488386 0.000000 16 H 2.487783 5.268823 2.100442 5.740140 1.095556 17 H 2.924553 4.177256 2.073652 5.247256 1.094960 18 H 3.720939 5.341630 2.002188 6.415670 1.094956 19 C 3.669674 2.700630 5.075408 1.453615 5.588807 20 H 4.410176 3.687404 6.033525 2.003753 6.554102 21 H 4.316708 2.424350 5.369675 2.108403 5.794985 22 H 2.864930 3.027954 4.501782 2.069043 4.825930 16 17 18 19 20 16 H 0.000000 17 H 1.803078 0.000000 18 H 1.815542 1.814542 0.000000 19 C 5.748826 5.130449 6.595766 0.000000 20 H 6.609623 6.135070 7.587303 1.094605 0.000000 21 H 6.102453 5.169752 6.737925 1.094891 1.815882 22 H 4.853426 4.385216 5.882126 1.096780 1.816256 21 22 21 H 0.000000 22 H 1.808112 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2964138 0.7113590 0.5974753 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1772954173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000201 -0.000159 0.000029 Rot= 1.000000 -0.000006 -0.000036 -0.000001 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) = -0.185765746417 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9953 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=1.51D-02 Max=1.28D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.31D-04 Max=5.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.22D-04 Max=1.50D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.75D-05 Max=3.13D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.46D-06 Max=6.15D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.02D-06 Max=8.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.77D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.95D-08 Max=3.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.85D-09 Max=3.10D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001662873 0.002381885 0.009062385 2 1 -0.001403094 0.001031815 0.001096502 3 6 0.001238442 -0.005672997 0.003714149 4 1 0.001108393 -0.001228492 0.000300197 5 6 -0.006355407 0.001080498 -0.004611383 6 1 -0.000513031 -0.000171603 -0.000304077 7 6 0.021500270 -0.001660984 -0.001194391 8 1 0.003598339 -0.000730242 -0.001308941 9 6 -0.006642099 0.001565664 -0.005124592 10 6 0.006936649 0.001409577 0.002264698 11 8 -0.005663229 -0.001995321 -0.003094775 12 8 -0.001972901 0.006213371 0.000128260 13 8 -0.005071530 -0.000441357 -0.002646748 14 8 -0.000484325 0.000360929 -0.000103598 15 6 -0.002341372 -0.002223919 0.000956695 16 1 -0.000341052 -0.000337699 0.000131610 17 1 -0.000004358 -0.000098367 0.000113160 18 1 -0.000167715 -0.000255276 0.000155523 19 6 -0.001363857 0.000633966 0.000360517 20 1 -0.000133803 -0.000000314 0.000015262 21 1 -0.000131555 0.000058463 0.000033342 22 1 -0.000129891 0.000080404 0.000056207 ------------------------------------------------------------------- Cartesian Forces: Max 0.021500270 RMS 0.003801285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000110 at pt 28 Maximum DWI gradient std dev = 0.002156458 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.18914 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643024 1.995576 -0.043845 2 1 0 2.218874 2.912945 -0.111360 3 6 0 0.455939 1.760875 -0.873782 4 1 0 0.466696 1.766937 -1.957302 5 6 0 -0.544251 1.339661 -0.070849 6 1 0 -0.590140 1.592856 1.001462 7 6 0 1.820995 1.048690 0.906155 8 1 0 2.442661 1.216738 1.790019 9 6 0 -1.507570 0.313854 -0.455249 10 6 0 1.421319 -0.387679 0.769673 11 8 0 -1.436822 -0.475428 -1.368530 12 8 0 0.932434 -1.172051 1.546715 13 8 0 -2.475776 0.266902 0.518452 14 8 0 1.921951 -0.797220 -0.451725 15 6 0 -3.509961 -0.732470 0.343305 16 1 0 -3.815554 -0.788720 -0.707252 17 1 0 -3.120938 -1.696519 0.687147 18 1 0 -4.317342 -0.365263 0.985350 19 6 0 1.758775 -2.195386 -0.813244 20 1 0 2.552994 -2.349005 -1.550709 21 1 0 1.880064 -2.841321 0.062423 22 1 0 0.761379 -2.310029 -1.254835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085232 0.000000 3 C 1.467327 2.239752 0.000000 4 H 2.257729 2.791229 1.083591 0.000000 5 C 2.283665 3.179894 1.350001 2.182495 0.000000 6 H 2.498374 3.297206 2.153845 3.146663 1.102753 7 C 1.353058 2.160808 2.353457 3.247983 2.575576 8 H 2.146873 2.557819 3.367341 4.271952 3.521305 9 C 3.594952 4.556305 2.474754 2.874950 1.458776 10 C 2.528016 3.508052 2.872139 3.604174 2.748390 11 O 4.164866 5.140590 2.971258 2.999706 2.403166 12 O 3.615063 4.592530 3.832480 4.597031 3.332538 13 O 4.502111 5.425674 3.572845 4.127663 2.286673 14 O 2.836172 3.737557 2.978451 3.310503 3.285344 15 C 5.843405 6.805536 4.840086 5.230070 3.641523 16 H 6.163480 7.104345 4.977330 5.141174 3.954293 17 H 6.071347 7.099181 5.213840 5.644445 4.053673 18 H 6.492978 7.394020 5.546264 6.007703 4.273001 19 C 4.262573 5.176811 4.165698 4.321844 4.283881 20 H 4.687650 5.465481 4.663365 4.632379 5.038767 21 H 4.843867 5.766851 4.907628 5.226178 4.834840 22 H 4.558731 5.541777 4.100092 4.147524 4.052991 6 7 8 9 10 6 H 0.000000 7 C 2.473615 0.000000 8 H 3.156132 1.093583 0.000000 9 C 2.144652 3.670524 4.632575 0.000000 10 C 2.832350 1.497172 2.158333 3.251303 0.000000 11 O 3.257535 4.255644 5.281123 1.209154 3.570516 12 O 3.203161 2.476197 2.836600 3.488465 1.207494 13 O 2.355223 4.384489 5.168181 1.373943 3.959663 14 O 3.759630 2.293778 3.058200 3.605012 1.382090 15 C 3.790207 5.648755 6.428539 2.396258 4.961672 16 H 4.358314 6.144090 7.030184 2.570207 5.455912 17 H 4.162178 5.657459 6.376287 2.819509 4.727787 18 H 4.210288 6.299581 6.989125 3.229759 5.742756 19 C 4.812622 3.672088 4.345948 4.134422 2.426377 20 H 5.650764 4.256329 4.887450 4.977853 3.242170 21 H 5.161940 3.980899 4.446228 4.658237 2.594419 22 H 4.706378 4.132029 4.953377 3.559807 2.868726 11 12 13 14 15 11 O 0.000000 12 O 3.820643 0.000000 13 O 2.278416 3.839766 0.000000 14 O 3.496490 2.261284 4.627483 0.000000 15 C 2.700806 4.623451 1.448779 5.490168 0.000000 16 H 2.488735 5.269791 2.100403 5.743199 1.095546 17 H 2.924572 4.176571 2.073576 5.247524 1.094969 18 H 3.721596 5.340991 2.002247 6.417208 1.094955 19 C 3.671299 2.701751 5.076188 1.453337 5.589034 20 H 4.411588 3.688559 6.034311 2.003501 6.554380 21 H 4.318195 2.426435 5.370507 2.108187 5.794697 22 H 2.865445 3.028686 4.501587 2.068939 4.825670 16 17 18 19 20 16 H 0.000000 17 H 1.803037 0.000000 18 H 1.815492 1.814539 0.000000 19 C 5.750051 5.129487 6.595717 0.000000 20 H 6.610923 6.134105 7.587380 1.094641 0.000000 21 H 6.102920 5.168256 6.737247 1.094868 1.815876 22 H 4.854126 4.384071 5.881662 1.096789 1.816300 21 22 21 H 0.000000 22 H 1.808009 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2974025 0.7096048 0.5963694 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.0395320750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000181 -0.000157 0.000033 Rot= 1.000000 -0.000004 -0.000036 -0.000001 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) = -0.187469870186 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9953 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=1.51D-02 Max=1.24D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.30D-04 Max=5.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.21D-04 Max=1.50D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.70D-05 Max=3.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.31D-06 Max=6.05D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.93D-07 Max=8.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.74D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.88D-08 Max=3.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.71D-09 Max=3.19D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001413602 0.002221720 0.008578700 2 1 -0.001281633 0.000926819 0.001035596 3 6 0.001372125 -0.005344509 0.003884382 4 1 0.001049853 -0.001157089 0.000328253 5 6 -0.005796040 0.000783887 -0.004016564 6 1 -0.000555270 -0.000088599 -0.000286930 7 6 0.020086172 -0.001539813 -0.001297385 8 1 0.003304728 -0.000655079 -0.001256143 9 6 -0.006177971 0.001307996 -0.004802609 10 6 0.006989397 0.001336310 0.002079840 11 8 -0.005829095 -0.001797589 -0.003165672 12 8 -0.001711411 0.006411792 0.000202215 13 8 -0.005113721 -0.000354329 -0.002846670 14 8 -0.000202299 0.000220302 -0.000189754 15 6 -0.002348060 -0.002236396 0.000930721 16 1 -0.000347500 -0.000344513 0.000132487 17 1 0.000000634 -0.000094947 0.000114797 18 1 -0.000162625 -0.000253446 0.000158716 19 6 -0.001434324 0.000540971 0.000320623 20 1 -0.000146843 -0.000021851 0.000007303 21 1 -0.000142538 0.000049649 0.000029989 22 1 -0.000139978 0.000088715 0.000058103 ------------------------------------------------------------------- Cartesian Forces: Max 0.020086172 RMS 0.003612670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 27 Maximum DWI gradient std dev = 0.002180631 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.36631 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.641900 1.997425 -0.036691 2 1 0 2.206520 2.922274 -0.101089 3 6 0 0.457154 1.756403 -0.870365 4 1 0 0.477163 1.755412 -1.954046 5 6 0 -0.549024 1.340217 -0.074061 6 1 0 -0.595954 1.592262 0.998624 7 6 0 1.837675 1.047386 0.904999 8 1 0 2.475515 1.210485 1.778050 9 6 0 -1.512694 0.314879 -0.459245 10 6 0 1.427333 -0.386555 0.771371 11 8 0 -1.440632 -0.476525 -1.370598 12 8 0 0.931418 -1.167857 1.546874 13 8 0 -2.479088 0.266703 0.516554 14 8 0 1.921916 -0.797124 -0.451875 15 6 0 -3.511981 -0.734397 0.344092 16 1 0 -3.819143 -0.792279 -0.705903 17 1 0 -3.120903 -1.697482 0.688332 18 1 0 -4.318984 -0.367847 0.986989 19 6 0 1.757509 -2.194961 -0.812984 20 1 0 2.551422 -2.349341 -1.550676 21 1 0 1.878546 -2.840860 0.062714 22 1 0 0.759889 -2.309074 -1.254230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085490 0.000000 3 C 1.468580 2.238598 0.000000 4 H 2.256420 2.790285 1.083866 0.000000 5 C 2.287677 3.177524 1.348964 2.181694 0.000000 6 H 2.498805 3.291225 2.151534 3.145863 1.102897 7 C 1.351918 2.159505 2.358062 3.244446 2.596274 8 H 2.146503 2.556119 3.374301 4.268360 3.548941 9 C 3.600136 4.556242 2.475341 2.875604 1.458885 10 C 2.526334 3.509511 2.868590 3.594265 2.757260 11 O 4.171540 5.144435 2.972843 2.999983 2.403440 12 O 3.609914 4.590299 3.823515 4.583480 3.333102 13 O 4.503779 5.421113 3.572712 4.130320 2.286133 14 O 2.839065 3.746728 2.973409 3.295341 3.288847 15 C 5.845540 6.802255 4.840766 5.233914 3.641152 16 H 6.168735 7.104387 4.980918 5.148479 3.954800 17 H 6.071432 7.095545 5.211654 5.643644 4.052581 18 H 6.494196 7.388573 5.547404 6.013397 4.272693 19 C 4.265220 5.185991 4.160228 4.306595 4.285275 20 H 4.691882 5.478155 4.658960 4.616736 5.040435 21 H 4.845089 5.774783 4.901614 5.211230 4.836652 22 H 4.561390 5.548827 4.094765 4.133972 4.052576 6 7 8 9 10 6 H 0.000000 7 C 2.495638 0.000000 8 H 3.191737 1.093462 0.000000 9 C 2.144178 3.690894 4.659765 0.000000 10 C 2.839199 1.497472 2.159311 3.263462 0.000000 11 O 3.256773 4.271762 5.300585 1.209164 3.580692 12 O 3.201828 2.478026 2.845029 3.492377 1.207382 13 O 2.352805 4.403953 5.199057 1.374198 3.968855 14 O 3.762018 2.291380 3.051152 3.610146 1.381850 15 C 3.787474 5.666408 6.456695 2.396555 4.969948 16 H 4.356649 6.162708 7.057182 2.570281 5.465571 17 H 4.158612 5.671749 6.400285 2.820081 4.734118 18 H 4.207506 6.317757 7.020123 3.230011 5.750392 19 C 4.812876 3.670247 4.338900 4.137470 2.426836 20 H 5.651649 4.251768 4.874273 4.980595 3.241606 21 H 5.162524 3.978640 4.439837 4.661720 2.594110 22 H 4.704687 4.133971 4.952312 3.561146 2.871345 11 12 13 14 15 11 O 0.000000 12 O 3.823115 0.000000 13 O 2.278623 3.840712 0.000000 14 O 3.500510 2.261311 4.630164 0.000000 15 C 2.701323 4.623674 1.448727 5.492243 0.000000 16 H 2.489746 5.271043 2.100378 5.746679 1.095531 17 H 2.924591 4.175990 2.073512 5.247927 1.094977 18 H 3.722222 5.340431 2.002294 6.418991 1.094956 19 C 3.673155 2.703017 5.077028 1.453058 5.589240 20 H 4.413203 3.689869 6.035159 2.003252 6.554620 21 H 4.319885 2.428729 5.371396 2.107971 5.794319 22 H 2.866020 3.029519 4.501252 2.068834 4.825258 16 17 18 19 20 16 H 0.000000 17 H 1.803004 0.000000 18 H 1.815452 1.814531 0.000000 19 C 5.751351 5.128385 6.595606 0.000000 20 H 6.612275 6.132971 7.587393 1.094677 0.000000 21 H 6.103369 5.166546 6.736427 1.094844 1.815869 22 H 4.854778 4.382709 5.881018 1.096798 1.816340 21 22 21 H 0.000000 22 H 1.807908 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2984507 0.7077976 0.5952277 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.8984457229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000160 -0.000157 0.000039 Rot= 1.000000 -0.000003 -0.000036 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) = -0.189077194571 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9952 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=1.51D-02 Max=1.20D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=5.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.19D-04 Max=1.50D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.66D-05 Max=2.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.16D-06 Max=5.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.70D-07 Max=8.06D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.71D-07 Max=1.29D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.82D-08 Max=3.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.59D-09 Max=3.30D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001161524 0.002049899 0.008092806 2 1 -0.001164620 0.000828935 0.000973558 3 6 0.001457219 -0.005039531 0.004024540 4 1 0.000988763 -0.001090348 0.000351872 5 6 -0.005279052 0.000513646 -0.003457430 6 1 -0.000582256 -0.000026186 -0.000266354 7 6 0.018704076 -0.001406144 -0.001357434 8 1 0.003020549 -0.000582781 -0.001192688 9 6 -0.005728381 0.001067672 -0.004480663 10 6 0.006970319 0.001275323 0.001878883 11 8 -0.005952550 -0.001593063 -0.003227367 12 8 -0.001422026 0.006573102 0.000273541 13 8 -0.005134280 -0.000264721 -0.003019969 14 8 0.000088195 0.000079501 -0.000264659 15 6 -0.002336506 -0.002234083 0.000895946 16 1 -0.000350950 -0.000348886 0.000132152 17 1 0.000005880 -0.000090898 0.000115161 18 1 -0.000156821 -0.000250442 0.000160175 19 6 -0.001503002 0.000444852 0.000281812 20 1 -0.000159766 -0.000043519 -0.000000489 21 1 -0.000153440 0.000040460 0.000026646 22 1 -0.000149826 0.000097212 0.000059961 ------------------------------------------------------------------- Cartesian Forces: Max 0.018704076 RMS 0.003429950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 27 Maximum DWI gradient std dev = 0.002196766 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.54348 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640935 1.999231 -0.029542 2 1 0 2.194635 2.931140 -0.090864 3 6 0 0.458504 1.751924 -0.866624 4 1 0 0.487602 1.743880 -1.950355 5 6 0 -0.553638 1.340569 -0.076974 6 1 0 -0.602351 1.592213 0.995850 7 6 0 1.854140 1.046127 0.903738 8 1 0 2.507357 1.204603 1.766043 9 6 0 -1.517733 0.315755 -0.463195 10 6 0 1.433674 -0.385410 0.772985 11 8 0 -1.444747 -0.477548 -1.372833 12 8 0 0.930544 -1.163308 1.547092 13 8 0 -2.482612 0.266553 0.514430 14 8 0 1.922079 -0.797118 -0.452081 15 6 0 -3.514106 -0.736434 0.344893 16 1 0 -3.822976 -0.796092 -0.704483 17 1 0 -3.120806 -1.698458 0.689587 18 1 0 -4.320662 -0.370554 0.988736 19 6 0 1.756104 -2.194599 -0.812743 20 1 0 2.549614 -2.349933 -1.550724 21 1 0 1.876816 -2.840473 0.062987 22 1 0 0.758202 -2.307966 -1.253567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085724 0.000000 3 C 1.469697 2.237522 0.000000 4 H 2.254972 2.789489 1.084151 0.000000 5 C 2.291775 3.175391 1.348032 2.180916 0.000000 6 H 2.499885 3.285848 2.149356 3.145016 1.103019 7 C 1.350880 2.158343 2.362230 3.240391 2.616464 8 H 2.146217 2.554766 3.380576 4.264017 3.575596 9 C 3.605458 4.556374 2.476055 2.876205 1.459072 10 C 2.524583 3.510669 2.864868 3.584063 2.766015 11 O 4.178552 5.148562 2.974753 3.000374 2.403929 12 O 3.604454 4.587519 3.814109 4.569472 3.333135 13 O 4.505742 5.416921 3.572646 4.132775 2.285654 14 O 2.842033 3.755618 2.968419 3.280125 3.292353 15 C 5.847949 6.799316 4.841625 5.237727 3.640919 16 H 6.174439 7.104958 4.984952 5.156039 3.955713 17 H 6.071592 7.091980 5.209452 5.642658 4.051377 18 H 6.495645 7.383482 5.548667 6.019011 4.272488 19 C 4.267889 5.194864 4.154721 4.291256 4.286453 20 H 4.696266 5.490621 4.654670 4.601184 5.042014 21 H 4.846332 5.782403 4.895497 5.196128 4.838161 22 H 4.563924 5.555488 4.089285 4.120218 4.051803 6 7 8 9 10 6 H 0.000000 7 C 2.518143 0.000000 8 H 3.227030 1.093333 0.000000 9 C 2.143847 3.710994 4.686247 0.000000 10 C 2.847114 1.497727 2.160347 3.275756 0.000000 11 O 3.256409 4.288008 5.319897 1.209172 3.591425 12 O 3.201021 2.479625 2.853293 3.496133 1.207273 13 O 2.350430 4.423428 5.229366 1.374468 3.978593 14 O 3.765389 2.289195 3.044587 3.615373 1.381604 15 C 3.784793 5.684004 6.484236 2.397001 4.978655 16 H 4.355176 6.181407 7.083742 2.570714 5.475759 17 H 4.155109 5.685833 6.423608 2.820603 4.740711 18 H 4.204562 6.335803 7.050332 3.230408 5.758399 19 C 4.813862 3.668545 4.332331 4.140299 2.427274 20 H 5.653356 4.247504 4.861836 4.983164 3.241033 21 H 5.163837 3.976561 4.434030 4.664934 2.593802 22 H 4.703444 4.135818 4.951337 3.562090 2.873918 11 12 13 14 15 11 O 0.000000 12 O 3.825995 0.000000 13 O 2.278730 3.841944 0.000000 14 O 3.505058 2.261400 4.633232 0.000000 15 C 2.701824 4.624113 1.448691 5.494630 0.000000 16 H 2.490810 5.272608 2.100366 5.750597 1.095513 17 H 2.924614 4.175541 2.073461 5.248477 1.094984 18 H 3.722814 5.339981 2.002324 6.421038 1.094959 19 C 3.675243 2.704428 5.077930 1.452783 5.589408 20 H 4.415019 3.691331 6.036071 2.003010 6.554803 21 H 4.321779 2.431230 5.372338 2.107757 5.793832 22 H 2.866643 3.030452 4.500760 2.068733 4.824666 16 17 18 19 20 16 H 0.000000 17 H 1.802980 0.000000 18 H 1.815424 1.814518 0.000000 19 C 5.752710 5.127124 6.595419 0.000000 20 H 6.613656 6.131645 7.587324 1.094715 0.000000 21 H 6.103780 5.164596 6.735447 1.094818 1.815860 22 H 4.855353 4.381101 5.880166 1.096808 1.816376 21 22 21 H 0.000000 22 H 1.807809 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2995597 0.7059383 0.5940518 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.7543577159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000139 -0.000158 0.000045 Rot= 1.000000 -0.000002 -0.000035 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) = -0.190591194738 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9952 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=1.51D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.00D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=5.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.18D-04 Max=1.49D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.62D-05 Max=2.79D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.03D-06 Max=5.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.48D-07 Max=7.98D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.69D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.77D-08 Max=2.95D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.50D-09 Max=3.36D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000916039 0.001872331 0.007608101 2 1 -0.001053498 0.000738505 0.000910796 3 6 0.001500292 -0.004758915 0.004132680 4 1 0.000925852 -0.001027705 0.000370987 5 6 -0.004802577 0.000266925 -0.002934076 6 1 -0.000596263 0.000018534 -0.000243517 7 6 0.017366506 -0.001264534 -0.001379199 8 1 0.002749343 -0.000514325 -0.001121344 9 6 -0.005300587 0.000848688 -0.004164884 10 6 0.006890181 0.001225167 0.001668627 11 8 -0.006032807 -0.001384163 -0.003278993 12 8 -0.001112203 0.006693934 0.000341052 13 8 -0.005134682 -0.000174441 -0.003163788 14 8 0.000381666 -0.000058988 -0.000326934 15 6 -0.002308783 -0.002217910 0.000852849 16 1 -0.000351466 -0.000350853 0.000130603 17 1 0.000011256 -0.000086319 0.000114211 18 1 -0.000150632 -0.000246544 0.000159839 19 6 -0.001569601 0.000348437 0.000245624 20 1 -0.000172437 -0.000064836 -0.000007901 21 1 -0.000164191 0.000031133 0.000023433 22 1 -0.000159331 0.000105877 0.000061834 ------------------------------------------------------------------- Cartesian Forces: Max 0.017366506 RMS 0.003254380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 26 Maximum DWI gradient std dev = 0.002203347 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.72065 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640140 2.000979 -0.022416 2 1 0 2.183237 2.939543 -0.080726 3 6 0 0.459964 1.747426 -0.862561 4 1 0 0.497962 1.732328 -1.946236 5 6 0 -0.558097 1.340714 -0.079578 6 1 0 -0.609247 1.592593 0.993182 7 6 0 1.870364 1.044927 0.902397 8 1 0 2.538126 1.199109 1.754100 9 6 0 -1.522686 0.316485 -0.467091 10 6 0 1.440310 -0.384235 0.774492 11 8 0 -1.449162 -0.478480 -1.375240 12 8 0 0.929847 -1.158403 1.547372 13 8 0 -2.486349 0.266459 0.512080 14 8 0 1.922466 -0.797212 -0.452340 15 6 0 -3.516331 -0.738576 0.345698 16 1 0 -3.827040 -0.800154 -0.703001 17 1 0 -3.120641 -1.699442 0.690903 18 1 0 -4.322374 -0.373380 0.990578 19 6 0 1.754547 -2.194307 -0.812520 20 1 0 2.547549 -2.350804 -1.550858 21 1 0 1.874854 -2.840169 0.063240 22 1 0 0.756300 -2.306689 -1.252842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085936 0.000000 3 C 1.470696 2.236533 0.000000 4 H 2.253403 2.788843 1.084446 0.000000 5 C 2.295967 3.173510 1.347192 2.180145 0.000000 6 H 2.501592 3.281085 2.147317 3.144140 1.103120 7 C 1.349932 2.157311 2.365969 3.235849 2.636131 8 H 2.146016 2.553751 3.386196 4.258999 3.601253 9 C 3.610917 4.556706 2.476870 2.876716 1.459329 10 C 2.522745 3.511530 2.860944 3.573545 2.774620 11 O 4.185886 5.152958 2.976955 3.000834 2.404622 12 O 3.598673 4.584196 3.804262 4.555014 3.332646 13 O 4.508010 5.413117 3.572627 4.134997 2.285222 14 O 2.845068 3.764231 2.963507 3.264890 3.295887 15 C 5.850629 6.796725 4.842625 5.241458 3.640804 16 H 6.180582 7.106053 4.989391 5.163791 3.957014 17 H 6.071818 7.088492 5.207195 5.641439 4.050040 18 H 6.497331 7.378762 5.550019 6.024494 4.272369 19 C 4.270571 5.203433 4.149181 4.275837 4.287412 20 H 4.700802 5.502889 4.650511 4.585749 5.043512 21 H 4.847591 5.789724 4.889279 5.180884 4.839363 22 H 4.566303 5.561740 4.083623 4.106238 4.050646 6 7 8 9 10 6 H 0.000000 7 C 2.540994 0.000000 8 H 3.261869 1.093195 0.000000 9 C 2.143646 3.730806 4.711996 0.000000 10 C 2.855934 1.497936 2.161437 3.288142 0.000000 11 O 3.256413 4.304377 5.339059 1.209178 3.602677 12 O 3.200612 2.480974 2.861322 3.499753 1.207167 13 O 2.348106 4.442894 5.259069 1.374746 3.988849 14 O 3.769651 2.287248 3.038537 3.620720 1.381355 15 C 3.782158 5.701516 6.511119 2.397583 4.987756 16 H 4.353902 6.200164 7.109834 2.571495 5.486433 17 H 4.151622 5.699686 6.446211 2.821059 4.747528 18 H 4.201472 6.353690 7.079701 3.230940 5.766744 19 C 4.815464 3.667014 4.326293 4.142904 2.427697 20 H 5.655783 4.243587 4.850229 4.985558 3.240467 21 H 5.165746 3.974692 4.428849 4.667868 2.593515 22 H 4.702525 4.137575 4.950477 3.562615 2.876418 11 12 13 14 15 11 O 0.000000 12 O 3.829314 0.000000 13 O 2.278743 3.843496 0.000000 14 O 3.510159 2.261548 4.636718 0.000000 15 C 2.702307 4.624800 1.448669 5.497347 0.000000 16 H 2.491923 5.274514 2.100365 5.754968 1.095491 17 H 2.924643 4.175250 2.073420 5.249186 1.094989 18 H 3.723371 5.339673 2.002335 6.423370 1.094963 19 C 3.677563 2.705978 5.078891 1.452516 5.589524 20 H 4.417028 3.692941 6.037045 2.002778 6.554910 21 H 4.323874 2.433931 5.373332 2.107550 5.793216 22 H 2.867297 3.031481 4.500091 2.068639 4.823866 16 17 18 19 20 16 H 0.000000 17 H 1.802966 0.000000 18 H 1.815407 1.814500 0.000000 19 C 5.754109 5.125683 6.595143 0.000000 20 H 6.615040 6.130101 7.587157 1.094754 0.000000 21 H 6.104128 5.162382 6.734289 1.094791 1.815850 22 H 4.855819 4.379219 5.879077 1.096818 1.816406 21 22 21 H 0.000000 22 H 1.807716 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3007304 0.7040287 0.5928434 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.6076127596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000118 -0.000160 0.000052 Rot= 1.000000 -0.000001 -0.000035 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) = -0.192015992778 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9952 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=1.51D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=5.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.17D-04 Max=1.49D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.58D-05 Max=2.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.90D-06 Max=5.79D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.27D-07 Max=7.90D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.67D-07 Max=1.18D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.72D-08 Max=2.82D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.42D-09 Max=3.39D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000684856 0.001694097 0.007127816 2 1 -0.000949354 0.000655675 0.000847811 3 6 0.001507427 -0.004502399 0.004207743 4 1 0.000861859 -0.000968666 0.000385593 5 6 -0.004364338 0.000041170 -0.002446677 6 1 -0.000599349 0.000048323 -0.000219343 7 6 0.016083347 -0.001118961 -0.001368609 8 1 0.002493693 -0.000450325 -0.001044844 9 6 -0.004899663 0.000653787 -0.003859820 10 6 0.006760056 0.001183950 0.001455832 11 8 -0.006070182 -0.001172848 -0.003319621 12 8 -0.000789559 0.006771516 0.000403768 13 8 -0.005116363 -0.000085363 -0.003276487 14 8 0.000672974 -0.000192836 -0.000375621 15 6 -0.002267206 -0.002188996 0.000801987 16 1 -0.000349182 -0.000350498 0.000127855 17 1 0.000016615 -0.000081317 0.000111947 18 1 -0.000144345 -0.000241985 0.000157702 19 6 -0.001633738 0.000254453 0.000213462 20 1 -0.000184732 -0.000085374 -0.000014741 21 1 -0.000174719 0.000021896 0.000020462 22 1 -0.000168385 0.000114701 0.000063784 ------------------------------------------------------------------- Cartesian Forces: Max 0.016083347 RMS 0.003086810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.002199657 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.89782 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.639523 2.002657 -0.015333 2 1 0 2.172340 2.947489 -0.070719 3 6 0 0.461510 1.742897 -0.858182 4 1 0 0.508188 1.720752 -1.941701 5 6 0 -0.562405 1.340644 -0.081861 6 1 0 -0.616562 1.593288 0.990656 7 6 0 1.886320 1.043802 0.901000 8 1 0 2.567776 1.194016 1.742314 9 6 0 -1.527552 0.317073 -0.470926 10 6 0 1.447210 -0.383024 0.775876 11 8 0 -1.453869 -0.479307 -1.377827 12 8 0 0.929358 -1.153147 1.547717 13 8 0 -2.490302 0.266428 0.509506 14 8 0 1.923101 -0.797412 -0.452647 15 6 0 -3.518648 -0.740817 0.346497 16 1 0 -3.831317 -0.804453 -0.701470 17 1 0 -3.120399 -1.700428 0.692267 18 1 0 -4.324119 -0.376326 0.992500 19 6 0 1.752827 -2.194091 -0.812314 20 1 0 2.545207 -2.351977 -1.551082 21 1 0 1.872641 -2.839958 0.063476 22 1 0 0.754169 -2.305221 -1.252047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086125 0.000000 3 C 1.471593 2.235638 0.000000 4 H 2.251729 2.788343 1.084750 0.000000 5 C 2.300255 3.171892 1.346434 2.179371 0.000000 6 H 2.503901 3.276942 2.145420 3.143252 1.103202 7 C 1.349066 2.156402 2.369292 3.230861 2.655256 8 H 2.145898 2.553063 3.391196 4.253390 3.625900 9 C 3.616507 4.557241 2.477763 2.877105 1.459650 10 C 2.520807 3.512100 2.856797 3.562704 2.783037 11 O 4.193520 5.157601 2.979413 3.001314 2.405506 12 O 3.592569 4.580344 3.793982 4.540123 3.331647 13 O 4.510587 5.409711 3.572635 4.136958 2.284828 14 O 2.848165 3.772568 2.958696 3.249679 3.299471 15 C 5.853571 6.794483 4.843733 5.245054 3.640789 16 H 6.187143 7.107658 4.994188 5.171667 3.958679 17 H 6.072099 7.085080 5.204849 5.639938 4.048546 18 H 6.499255 7.374426 5.551430 6.029799 4.272322 19 C 4.273255 5.211698 4.143608 4.260357 4.288148 20 H 4.705489 5.514965 4.646493 4.570465 5.044930 21 H 4.848863 5.796755 4.882961 5.165515 4.840249 22 H 4.568493 5.567558 4.077750 4.092016 4.049079 6 7 8 9 10 6 H 0.000000 7 C 2.564058 0.000000 8 H 3.296122 1.093049 0.000000 9 C 2.143559 3.750312 4.737000 0.000000 10 C 2.865500 1.498101 2.162574 3.300584 0.000000 11 O 3.256753 4.320854 5.358070 1.209181 3.614410 12 O 3.200482 2.482056 2.869051 3.503265 1.207062 13 O 2.345839 4.462331 5.288136 1.375027 3.999592 14 O 3.774713 2.285560 3.033026 3.626212 1.381108 15 C 3.779562 5.718917 6.537311 2.398286 4.997212 16 H 4.352826 6.218949 7.135429 2.572606 5.497544 17 H 4.148107 5.713283 6.468055 2.821433 4.754534 18 H 4.198257 6.371396 7.108193 3.231595 5.775397 19 C 4.817566 3.665681 4.320826 4.145284 2.428109 20 H 5.658828 4.240066 4.839528 4.987778 3.239924 21 H 5.168120 3.973063 4.424325 4.670518 2.593267 22 H 4.701807 4.139243 4.949750 3.562699 2.878822 11 12 13 14 15 11 O 0.000000 12 O 3.833097 0.000000 13 O 2.278670 3.845406 0.000000 14 O 3.515832 2.261754 4.640649 0.000000 15 C 2.702775 4.625764 1.448658 5.500406 0.000000 16 H 2.493078 5.276784 2.100374 5.759799 1.095466 17 H 2.924678 4.175145 2.073390 5.250063 1.094993 18 H 3.723894 5.339544 2.002324 6.426004 1.094969 19 C 3.680107 2.707658 5.079912 1.452262 5.589570 20 H 4.419221 3.694688 6.038080 2.002560 6.554920 21 H 4.326164 2.436819 5.374370 2.107350 5.792451 22 H 2.867963 3.032597 4.499226 2.068557 4.822827 16 17 18 19 20 16 H 0.000000 17 H 1.802963 0.000000 18 H 1.815401 1.814477 0.000000 19 C 5.755522 5.124041 6.594763 0.000000 20 H 6.616398 6.128313 7.586873 1.094793 0.000000 21 H 6.104388 5.159880 6.732935 1.094764 1.815838 22 H 4.856142 4.377032 5.877724 1.096828 1.816432 21 22 21 H 0.000000 22 H 1.807629 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3019628 0.7020711 0.5916046 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4585809233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000096 -0.000164 0.000060 Rot= 1.000000 -0.000001 -0.000035 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) = -0.193356160620 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9951 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=1.51D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.15D-04 Max=1.48D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.55D-05 Max=2.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.77D-06 Max=5.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.06D-07 Max=7.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.65D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.68D-08 Max=2.90D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.36D-09 Max=3.38D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000473930 0.001519406 0.006654985 2 1 -0.000852972 0.000580431 0.000785182 3 6 0.001484235 -0.004268810 0.004249484 4 1 0.000797523 -0.000912814 0.000395755 5 6 -0.003961982 -0.000165637 -0.001995447 6 1 -0.000593345 0.000065722 -0.000194550 7 6 0.014862236 -0.000972842 -0.001332321 8 1 0.002255330 -0.000391093 -0.000965765 9 6 -0.004528728 0.000484439 -0.003568620 10 6 0.006590857 0.001149497 0.001246860 11 8 -0.006066072 -0.000960753 -0.003348350 12 8 -0.000461554 0.006803928 0.000460920 13 8 -0.005080763 0.000000712 -0.003357553 14 8 0.000957422 -0.000319971 -0.000410117 15 6 -0.002214221 -0.002148620 0.000743985 16 1 -0.000344308 -0.000347936 0.000123945 17 1 0.000021794 -0.000076003 0.000108405 18 1 -0.000138199 -0.000236948 0.000153812 19 6 -0.001694951 0.000165420 0.000186531 20 1 -0.000196540 -0.000104768 -0.000020847 21 1 -0.000184945 0.000012972 0.000017838 22 1 -0.000176887 0.000123666 0.000065869 ------------------------------------------------------------------- Cartesian Forces: Max 0.014862236 RMS 0.002927736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 24 Maximum DWI gradient std dev = 0.002185676 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.07498 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.639086 2.004254 -0.008316 2 1 0 2.161944 2.954984 -0.060891 3 6 0 0.463115 1.738328 -0.853499 4 1 0 0.518224 1.709154 -1.936770 5 6 0 -0.566563 1.340352 -0.083813 6 1 0 -0.624214 1.594189 0.988306 7 6 0 1.901984 1.042764 0.899570 8 1 0 2.596276 1.189332 1.730770 9 6 0 -1.532336 0.317525 -0.474692 10 6 0 1.454346 -0.381769 0.777121 11 8 0 -1.458854 -0.480012 -1.380595 12 8 0 0.929107 -1.147550 1.548129 13 8 0 -2.494468 0.266464 0.506715 14 8 0 1.924006 -0.797726 -0.452997 15 6 0 -3.521047 -0.743151 0.347280 16 1 0 -3.835786 -0.808978 -0.699903 17 1 0 -3.120075 -1.701407 0.693664 18 1 0 -4.325897 -0.379390 0.994482 19 6 0 1.750933 -2.193956 -0.812121 20 1 0 2.542567 -2.353470 -1.551396 21 1 0 1.870157 -2.839848 0.063695 22 1 0 0.751794 -2.303544 -1.251173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086293 0.000000 3 C 1.472399 2.234838 0.000000 4 H 2.249967 2.787980 1.085064 0.000000 5 C 2.304637 3.170538 1.345749 2.178584 0.000000 6 H 2.506778 3.273416 2.143667 3.142364 1.103265 7 C 1.348271 2.155608 2.372215 3.225475 2.673822 8 H 2.145864 2.552689 3.395618 4.247278 3.649530 9 C 3.622220 4.557974 2.478710 2.877342 1.460027 10 C 2.518759 3.512389 2.852415 3.551547 2.791233 11 O 4.201423 5.162460 2.982084 3.001769 2.406564 12 O 3.586148 4.575983 3.783287 4.524832 3.330154 13 O 4.513473 5.406708 3.572655 4.138633 2.284464 14 O 2.851318 3.780634 2.954010 3.234541 3.303122 15 C 5.856762 6.792584 4.844911 5.248466 3.640852 16 H 6.194093 7.109748 4.999291 5.179598 3.960683 17 H 6.072423 7.081742 5.202379 5.638114 4.046875 18 H 6.501414 7.370478 5.552874 6.034879 4.272333 19 C 4.275930 5.219661 4.138000 4.244841 4.288654 20 H 4.710322 5.526858 4.642627 4.555370 5.046267 21 H 4.850145 5.803511 4.876547 5.150049 4.840810 22 H 4.570459 5.572917 4.071634 4.077541 4.047070 6 7 8 9 10 6 H 0.000000 7 C 2.587203 0.000000 8 H 3.329672 1.092894 0.000000 9 C 2.143576 3.769499 4.761255 0.000000 10 C 2.875659 1.498222 2.163748 3.313052 0.000000 11 O 3.257395 4.337422 5.376930 1.209184 3.626585 12 O 3.200522 2.482861 2.876426 3.506701 1.206959 13 O 2.343637 4.481715 5.316547 1.375305 4.010792 14 O 3.780482 2.284147 3.028066 3.631881 1.380867 15 C 3.776998 5.736182 6.562787 2.399092 5.006985 16 H 4.351949 6.237729 7.160505 2.574026 5.509047 17 H 4.144526 5.726601 6.489117 2.821712 4.761695 18 H 4.194939 6.388899 7.135789 3.232359 5.784328 19 C 4.820052 3.664568 4.315962 4.147439 2.428513 20 H 5.662385 4.236979 4.829797 4.989824 3.239417 21 H 5.170830 3.971697 4.420484 4.672882 2.593074 22 H 4.701168 4.140822 4.949169 3.562327 2.881107 11 12 13 14 15 11 O 0.000000 12 O 3.837367 0.000000 13 O 2.278522 3.847706 0.000000 14 O 3.522091 2.262014 4.645047 0.000000 15 C 2.703227 4.627035 1.448657 5.503820 0.000000 16 H 2.494267 5.279439 2.100390 5.765093 1.095438 17 H 2.924725 4.175254 2.073368 5.251117 1.094996 18 H 3.724386 5.339631 2.002293 6.428957 1.094977 19 C 3.682865 2.709454 5.080986 1.452026 5.589528 20 H 4.421582 3.696559 6.039172 2.002357 6.554809 21 H 4.328639 2.439875 5.375443 2.107162 5.791515 22 H 2.868620 3.033785 4.498147 2.068490 4.821520 16 17 18 19 20 16 H 0.000000 17 H 1.802969 0.000000 18 H 1.815405 1.814450 0.000000 19 C 5.756924 5.122178 6.594264 0.000000 20 H 6.617695 6.126255 7.586454 1.094832 0.000000 21 H 6.104531 5.157066 6.731367 1.094735 1.815825 22 H 4.856286 4.374509 5.876077 1.096839 1.816451 21 22 21 H 0.000000 22 H 1.807550 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3032565 0.7000683 0.5903376 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.3076516271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000074 -0.000168 0.000067 Rot= 1.000000 0.000000 -0.000034 0.000001 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) = -0.194616568951 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9951 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=1.51D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.00D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.14D-04 Max=1.48D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.52D-05 Max=2.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.66D-06 Max=5.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.87D-07 Max=7.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.64D-07 Max=1.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.64D-08 Max=2.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=3.36D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287471 0.001351563 0.006192402 2 1 -0.000764855 0.000512622 0.000723524 3 6 0.001435879 -0.004056274 0.004258427 4 1 0.000733564 -0.000859792 0.000401610 5 6 -0.003593248 -0.000354928 -0.001580538 6 1 -0.000579882 0.000073024 -0.000169693 7 6 0.013708774 -0.000829054 -0.001277231 8 1 0.002035250 -0.000336706 -0.000886434 9 6 -0.004189213 0.000340964 -0.003293137 10 6 0.006392897 0.001119545 0.001047374 11 8 -0.006022856 -0.000749337 -0.003364490 12 8 -0.000135171 0.006790300 0.000511949 13 8 -0.005029337 0.000082094 -0.003407492 14 8 0.001230874 -0.000438638 -0.000430142 15 6 -0.002152340 -0.002098156 0.000679531 16 1 -0.000337105 -0.000343320 0.000118930 17 1 0.000026620 -0.000070492 0.000103656 18 1 -0.000132383 -0.000231570 0.000148264 19 6 -0.001752714 0.000083554 0.000165787 20 1 -0.000207761 -0.000122714 -0.000026087 21 1 -0.000194790 0.000004567 0.000015648 22 1 -0.000184733 0.000132748 0.000068139 ------------------------------------------------------------------- Cartesian Forces: Max 0.013708774 RMS 0.002777348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.002161995 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.25215 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.638823 2.005762 -0.001390 2 1 0 2.152045 2.962040 -0.051289 3 6 0 0.464755 1.733708 -0.848530 4 1 0 0.528011 1.697543 -1.931468 5 6 0 -0.570572 1.339830 -0.085424 6 1 0 -0.632121 1.595195 0.986161 7 6 0 1.917333 1.041827 0.898124 8 1 0 2.623611 1.185064 1.719535 9 6 0 -1.537044 0.317853 -0.478384 10 6 0 1.461689 -0.380466 0.778220 11 8 0 -1.464099 -0.480576 -1.383546 12 8 0 0.929123 -1.141634 1.548610 13 8 0 -2.498845 0.266571 0.503718 14 8 0 1.925202 -0.798160 -0.453380 15 6 0 -3.523522 -0.745567 0.348034 16 1 0 -3.840423 -0.813711 -0.698317 17 1 0 -3.119667 -1.702375 0.695077 18 1 0 -4.327710 -0.382570 0.996503 19 6 0 1.748854 -2.193903 -0.811935 20 1 0 2.539612 -2.355295 -1.551798 21 1 0 1.867382 -2.839844 0.063902 22 1 0 0.749162 -2.301634 -1.250213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086440 0.000000 3 C 1.473125 2.234131 0.000000 4 H 2.248134 2.787743 1.085386 0.000000 5 C 2.309102 3.169444 1.345129 2.177779 0.000000 6 H 2.510181 3.270496 2.142059 3.141487 1.103311 7 C 1.347540 2.154923 2.374760 3.219747 2.691811 8 H 2.145911 2.552613 3.399505 4.240754 3.672143 9 C 3.628043 4.558894 2.479688 2.877403 1.460453 10 C 2.516596 3.512409 2.847794 3.540097 2.799176 11 O 4.209556 5.167495 2.984924 3.002153 2.407777 12 O 3.579424 4.571143 3.772202 4.509186 3.328185 13 O 4.516660 5.404106 3.572672 4.140008 2.284121 14 O 2.854521 3.788435 2.949476 3.219537 3.306854 15 C 5.860180 6.791014 4.846124 5.251650 3.640972 16 H 6.201394 7.112287 5.004645 5.187512 3.962992 17 H 6.072773 7.078472 5.199756 5.635932 4.045006 18 H 6.503802 7.366920 5.554323 6.039695 4.272390 19 C 4.278584 5.227321 4.132357 4.229321 4.288919 20 H 4.715296 5.538573 4.638919 4.540505 5.047520 21 H 4.851433 5.810005 4.870039 5.134520 4.841033 22 H 4.572168 5.577792 4.065246 4.062811 4.044588 6 7 8 9 10 6 H 0.000000 7 C 2.610303 0.000000 8 H 3.362415 1.092731 0.000000 9 C 2.143685 3.788356 4.784763 0.000000 10 C 2.886264 1.498301 2.164953 3.325523 0.000000 11 O 3.258301 4.354057 5.395632 1.209185 3.639160 12 O 3.200635 2.483383 2.883406 3.510098 1.206857 13 O 2.341506 4.501023 5.344286 1.375578 4.022417 14 O 3.786863 2.283020 3.023659 3.637755 1.380635 15 C 3.774464 5.753284 6.587534 2.399984 5.017040 16 H 4.351265 6.256469 7.185044 2.575726 5.520893 17 H 4.140843 5.739620 6.509382 2.821883 4.768981 18 H 4.191545 6.406181 7.162480 3.233218 5.793513 19 C 4.822806 3.663691 4.311723 4.149373 2.428911 20 H 5.666349 4.234359 4.821081 4.991700 3.238959 21 H 5.173747 3.970616 4.417340 4.674960 2.592948 22 H 4.700488 4.142307 4.948740 3.561484 2.883248 11 12 13 14 15 11 O 0.000000 12 O 3.842140 0.000000 13 O 2.278309 3.850429 0.000000 14 O 3.528941 2.262324 4.649934 0.000000 15 C 2.703666 4.628639 1.448663 5.507597 0.000000 16 H 2.495483 5.282498 2.100413 5.770847 1.095408 17 H 2.924785 4.175601 2.073352 5.252357 1.094998 18 H 3.724850 5.339971 2.002241 6.432246 1.094987 19 C 3.685823 2.711347 5.082108 1.451812 5.589379 20 H 4.424091 3.698538 6.040313 2.002172 6.554555 21 H 4.331283 2.443073 5.376541 2.106988 5.790387 22 H 2.869242 3.035028 4.496832 2.068441 4.819913 16 17 18 19 20 16 H 0.000000 17 H 1.802986 0.000000 18 H 1.815419 1.814418 0.000000 19 C 5.758286 5.120076 6.593634 0.000000 20 H 6.618895 6.123903 7.585882 1.094872 0.000000 21 H 6.104526 5.153918 6.729570 1.094706 1.815810 22 H 4.856212 4.371624 5.874110 1.096849 1.816465 21 22 21 H 0.000000 22 H 1.807480 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3046100 0.6980238 0.5890449 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.1552263763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000052 -0.000173 0.000075 Rot= 1.000000 0.000001 -0.000033 0.000001 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) = -0.195802205193 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9951 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=1.51D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.13D-04 Max=1.48D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.50D-05 Max=2.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.62D-06 Max=5.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.68D-07 Max=7.68D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.62D-07 Max=1.08D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.61D-08 Max=3.00D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.28D-09 Max=3.33D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128044 0.001192984 0.005742582 2 1 -0.000685232 0.000451963 0.000663442 3 6 0.001367061 -0.003862366 0.004235837 4 1 0.000670647 -0.000809320 0.000403366 5 6 -0.003256016 -0.000527578 -0.001201945 6 1 -0.000560394 0.000072275 -0.000145192 7 6 0.012626717 -0.000689975 -0.001210000 8 1 0.001833825 -0.000287073 -0.000808851 9 6 -0.003881105 0.000222623 -0.003034305 10 6 0.006175506 0.001091905 0.000862135 11 8 -0.005943769 -0.000539931 -0.003367535 12 8 0.000183382 0.006730988 0.000556478 13 8 -0.004963608 0.000157250 -0.003427622 14 8 0.001489835 -0.000547486 -0.000435746 15 6 -0.002084049 -0.002039057 0.000609364 16 1 -0.000327882 -0.000336825 0.000112882 17 1 0.000030920 -0.000064893 0.000097802 18 1 -0.000127039 -0.000225934 0.000141195 19 6 -0.001806450 0.000010658 0.000151890 20 1 -0.000218309 -0.000138974 -0.000030367 21 1 -0.000204171 -0.000003148 0.000013956 22 1 -0.000191827 0.000141915 0.000070632 ------------------------------------------------------------------- Cartesian Forces: Max 0.012626717 RMS 0.002635577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 73 Maximum DWI gradient std dev = 0.002129602 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.42932 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.638724 2.007176 0.005422 2 1 0 2.142625 2.968670 -0.041957 3 6 0 0.466402 1.729030 -0.843298 4 1 0 0.537494 1.685933 -1.925826 5 6 0 -0.574432 1.339071 -0.086690 6 1 0 -0.640202 1.596209 0.984251 7 6 0 1.932349 1.041000 0.896680 8 1 0 2.649781 1.181218 1.708663 9 6 0 -1.541684 0.318069 -0.481997 10 6 0 1.469216 -0.379114 0.779168 11 8 0 -1.469583 -0.480982 -1.386678 12 8 0 0.929430 -1.135424 1.549159 13 8 0 -2.503428 0.266752 0.500528 14 8 0 1.926706 -0.798717 -0.453786 15 6 0 -3.526064 -0.748056 0.348744 16 1 0 -3.845203 -0.818632 -0.696732 17 1 0 -3.119172 -1.703324 0.696485 18 1 0 -4.329564 -0.385864 0.998535 19 6 0 1.746581 -2.193930 -0.811751 20 1 0 2.536326 -2.357463 -1.552284 21 1 0 1.864300 -2.839949 0.064100 22 1 0 0.746262 -2.299470 -1.249156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086569 0.000000 3 C 1.473781 2.233512 0.000000 4 H 2.246247 2.787620 1.085716 0.000000 5 C 2.313636 3.168595 1.344567 2.176951 0.000000 6 H 2.514061 3.268161 2.140595 3.140631 1.103340 7 C 1.346868 2.154337 2.376954 3.213736 2.709209 8 H 2.146037 2.552815 3.402903 4.233912 3.693747 9 C 3.633959 4.559984 2.480677 2.877269 1.460921 10 C 2.514319 3.512177 2.842939 3.528387 2.806843 11 O 4.217872 5.172661 2.987885 3.002426 2.409120 12 O 3.572417 4.565861 3.760764 4.493239 3.325767 13 O 4.520136 5.401894 3.572677 4.141072 2.283795 14 O 2.857769 3.795976 2.945117 3.204731 3.310678 15 C 5.863805 6.789752 4.847340 5.254567 3.641131 16 H 6.208999 7.115228 5.010190 5.195339 3.965574 17 H 6.073134 7.075262 5.196954 5.633364 4.042924 18 H 6.506410 7.363746 5.555755 6.044211 4.272485 19 C 4.281203 5.234680 4.126678 4.213834 4.288929 20 H 4.720404 5.550116 4.635372 4.525916 5.048678 21 H 4.852726 5.816251 4.863442 5.118968 4.840905 22 H 4.573583 5.582156 4.058554 4.047827 4.041602 6 7 8 9 10 6 H 0.000000 7 C 2.633238 0.000000 8 H 3.394257 1.092561 0.000000 9 C 2.143874 3.806873 4.807536 0.000000 10 C 2.897172 1.498341 2.166180 3.337981 0.000000 11 O 3.259432 4.370731 5.414167 1.209185 3.652096 12 O 3.200732 2.483626 2.889962 3.513494 1.206756 13 O 2.339457 4.520234 5.371351 1.375842 4.034437 14 O 3.793763 2.282180 3.019796 3.643863 1.380412 15 C 3.771956 5.770201 6.611547 2.400941 5.027346 16 H 4.350770 6.275133 7.209033 2.577674 5.533038 17 H 4.137031 5.752326 6.528853 2.821936 4.776366 18 H 4.188104 6.423228 7.188275 3.234157 5.802931 19 C 4.825714 3.663061 4.308119 4.151092 2.429303 20 H 5.670614 4.232229 4.813410 4.993411 3.238558 21 H 5.176747 3.969834 4.414902 4.676754 2.592898 22 H 4.699650 4.143688 4.948462 3.560161 2.885226 11 12 13 14 15 11 O 0.000000 12 O 3.847427 0.000000 13 O 2.278045 3.853601 0.000000 14 O 3.536385 2.262680 4.655322 0.000000 15 C 2.704095 4.630602 1.448675 5.511744 0.000000 16 H 2.496719 5.285973 2.100441 5.777054 1.095377 17 H 2.924865 4.176212 2.073340 5.253791 1.094999 18 H 3.725289 5.340603 2.002171 6.435883 1.094999 19 C 3.688962 2.713313 5.083268 1.451621 5.589105 20 H 4.426727 3.700601 6.041495 2.002005 6.554134 21 H 4.334081 2.446383 5.377649 2.106829 5.789047 22 H 2.869805 3.036301 4.495262 2.068410 4.817981 16 17 18 19 20 16 H 0.000000 17 H 1.803013 0.000000 18 H 1.815440 1.814382 0.000000 19 C 5.759577 5.117717 6.592858 0.000000 20 H 6.619961 6.121235 7.585138 1.094910 0.000000 21 H 6.104344 5.150419 6.727529 1.094675 1.815795 22 H 4.855884 4.368352 5.871798 1.096859 1.816474 21 22 21 H 0.000000 22 H 1.807420 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3060216 0.6959415 0.5877289 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.0017056682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000029 -0.000178 0.000082 Rot= 1.000000 0.000001 -0.000033 0.000002 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) = -0.196918049044 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9950 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=1.51D-02 Max=1.19D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.10D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.12D-04 Max=1.47D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.48D-05 Max=2.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.59D-06 Max=5.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.50D-07 Max=7.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.61D-07 Max=1.08D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.58D-08 Max=3.03D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.27D-09 Max=3.29D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003312 0.001045221 0.005307703 2 1 -0.000614083 0.000398059 0.000605494 3 6 0.001282089 -0.003684371 0.004183642 4 1 0.000609375 -0.000761132 0.000401308 5 6 -0.002948360 -0.000684028 -0.000859375 6 1 -0.000536173 0.000065287 -0.000121366 7 6 0.011618059 -0.000557488 -0.001136698 8 1 0.001650909 -0.000241988 -0.000734656 9 6 -0.003603319 0.000127950 -0.002792156 10 6 0.005946787 0.001064641 0.000694776 11 8 -0.005832702 -0.000333937 -0.003357370 12 8 0.000488881 0.006627606 0.000594363 13 8 -0.004885094 0.000224844 -0.003419957 14 8 0.001731510 -0.000645603 -0.000427312 15 6 -0.002011727 -0.001972784 0.000534270 16 1 -0.000316974 -0.000328643 0.000105888 17 1 0.000034524 -0.000059320 0.000090965 18 1 -0.000122264 -0.000220093 0.000132768 19 6 -0.001855563 -0.000051933 0.000145179 20 1 -0.000228105 -0.000153371 -0.000033632 21 1 -0.000213003 -0.000010036 0.000012800 22 1 -0.000198078 0.000151119 0.000073365 ------------------------------------------------------------------- Cartesian Forces: Max 0.011618059 RMS 0.002502157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 71 Maximum DWI gradient std dev = 0.002090259 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.60648 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.638773 2.008491 0.012093 2 1 0 2.133658 2.974894 -0.032936 3 6 0 0.468032 1.724289 -0.837830 4 1 0 0.546618 1.674344 -1.919883 5 6 0 -0.578145 1.338069 -0.087605 6 1 0 -0.648376 1.597142 0.982599 7 6 0 1.947015 1.040291 0.895246 8 1 0 2.674803 1.177797 1.698191 9 6 0 -1.546264 0.318188 -0.485525 10 6 0 1.476904 -0.377714 0.779967 11 8 0 -1.475282 -0.481212 -1.389987 12 8 0 0.930049 -1.128954 1.549778 13 8 0 -2.508211 0.267007 0.497161 14 8 0 1.928532 -0.799400 -0.454201 15 6 0 -3.528667 -0.750607 0.349397 16 1 0 -3.850098 -0.823717 -0.695169 17 1 0 -3.118596 -1.704249 0.697869 18 1 0 -4.331463 -0.389269 1.000552 19 6 0 1.744107 -2.194035 -0.811559 20 1 0 2.532692 -2.359978 -1.552846 21 1 0 1.860893 -2.840163 0.064298 22 1 0 0.743087 -2.297030 -1.247991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086679 0.000000 3 C 1.474373 2.232975 0.000000 4 H 2.244323 2.787596 1.086051 0.000000 5 C 2.318217 3.167974 1.344057 2.176100 0.000000 6 H 2.518361 3.266378 2.139274 3.139804 1.103353 7 C 1.346248 2.153844 2.378823 3.207504 2.726004 8 H 2.146237 2.553271 3.405862 4.226840 3.714353 9 C 3.639947 4.561223 2.481658 2.876925 1.461422 10 C 2.511933 3.511711 2.837870 3.516469 2.814217 11 O 4.226321 5.177905 2.990916 3.002548 2.410568 12 O 3.565155 4.560178 3.749017 4.477057 3.322932 13 O 4.523886 5.400056 3.572660 4.141821 2.283481 14 O 2.861056 3.803266 2.940959 3.190190 3.314603 15 C 5.867609 6.788775 4.848528 5.257182 3.641308 16 H 6.216859 7.118520 5.015868 5.203013 3.968391 17 H 6.073492 7.072102 5.193953 5.630392 4.040615 18 H 6.509227 7.360943 5.557151 6.048398 4.272609 19 C 4.283775 5.241739 4.120961 4.198418 4.288673 20 H 4.725637 5.561493 4.631987 4.511647 5.049731 21 H 4.854020 5.822262 4.856760 5.103437 4.840414 22 H 4.574667 5.585985 4.051530 4.032598 4.038080 6 7 8 9 10 6 H 0.000000 7 C 2.655893 0.000000 8 H 3.425119 1.092384 0.000000 9 C 2.144135 3.825044 4.829591 0.000000 10 C 2.908252 1.498343 2.167420 3.350417 0.000000 11 O 3.260750 4.387412 5.432528 1.209185 3.665353 12 O 3.200737 2.483598 2.896082 3.516931 1.206657 13 O 2.337498 4.539326 5.397744 1.376094 4.046824 14 O 3.801087 2.281625 3.016458 3.650232 1.380202 15 C 3.769475 5.786913 6.634834 2.401945 5.037874 16 H 4.350457 6.293685 7.232465 2.579835 5.545439 17 H 4.133067 5.764710 6.547542 2.821861 4.783833 18 H 4.184648 6.440033 7.213194 3.235159 5.812566 19 C 4.828664 3.662680 4.305147 4.152602 2.429686 20 H 5.675075 4.230603 4.806796 4.994961 3.238221 21 H 5.179709 3.969360 4.413169 4.678270 2.592930 22 H 4.698540 4.144952 4.948327 3.558349 2.887018 11 12 13 14 15 11 O 0.000000 12 O 3.853233 0.000000 13 O 2.277740 3.857245 0.000000 14 O 3.544416 2.263074 4.661223 0.000000 15 C 2.704518 4.632948 1.448690 5.516264 0.000000 16 H 2.497965 5.289873 2.100473 5.783703 1.095344 17 H 2.924969 4.177109 2.073332 5.255428 1.094999 18 H 3.725708 5.341563 2.002086 6.439880 1.095012 19 C 3.692263 2.715327 5.084455 1.451456 5.588689 20 H 4.429463 3.702724 6.042705 2.001858 6.553524 21 H 4.337010 2.449766 5.378750 2.106687 5.787476 22 H 2.870282 3.037576 4.493415 2.068400 4.815698 16 17 18 19 20 16 H 0.000000 17 H 1.803049 0.000000 18 H 1.815468 1.814342 0.000000 19 C 5.760768 5.115090 6.591925 0.000000 20 H 6.620855 6.118232 7.584205 1.094948 0.000000 21 H 6.103955 5.146555 6.725231 1.094645 1.815778 22 H 4.855266 4.364672 5.869119 1.096869 1.816477 21 22 21 H 0.000000 22 H 1.807370 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074890 0.6938256 0.5863920 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.8474759385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000006 -0.000183 0.000088 Rot= 1.000000 0.000001 -0.000032 0.000002 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) = -0.197968938778 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9950 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=1.51D-02 Max=1.21D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.14D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.12D-04 Max=1.47D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.46D-05 Max=2.31D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.55D-06 Max=5.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.33D-07 Max=7.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.60D-07 Max=1.09D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 16 RMS=2.55D-08 Max=3.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.26D-09 Max=3.24D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106880 0.000909071 0.004889558 2 1 -0.000551160 0.000350427 0.000550149 3 6 0.001184890 -0.003519478 0.004104374 4 1 0.000550256 -0.000714976 0.000395783 5 6 -0.002668479 -0.000824400 -0.000552154 6 1 -0.000508389 0.000053677 -0.000098456 7 6 0.010683167 -0.000433082 -0.001062504 8 1 0.001485934 -0.000201187 -0.000665104 9 6 -0.003353994 0.000054844 -0.002566189 10 6 0.005713517 0.001036278 0.000547642 11 8 -0.005694014 -0.000132779 -0.003334186 12 8 0.000777189 0.006482934 0.000625745 13 8 -0.004795303 0.000283776 -0.003386993 14 8 0.001953812 -0.000732542 -0.000405539 15 6 -0.001937588 -0.001900757 0.000455055 16 1 -0.000304725 -0.000318978 0.000098046 17 1 0.000037282 -0.000053872 0.000083289 18 1 -0.000118125 -0.000214070 0.000123166 19 6 -0.001899461 -0.000103385 0.000145658 20 1 -0.000237085 -0.000165797 -0.000035868 21 1 -0.000221202 -0.000016001 0.000012192 22 1 -0.000203401 0.000160296 0.000076337 ------------------------------------------------------------------- Cartesian Forces: Max 0.010683167 RMS 0.002376683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 71 Maximum DWI gradient std dev = 0.002045882 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.78365 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.638952 2.009705 0.018600 2 1 0 2.125113 2.980730 -0.024260 3 6 0 0.469619 1.719482 -0.832159 4 1 0 0.555336 1.662801 -1.913679 5 6 0 -0.581710 1.336822 -0.088172 6 1 0 -0.656568 1.597914 0.981225 7 6 0 1.961322 1.039709 0.893830 8 1 0 2.698705 1.174804 1.688135 9 6 0 -1.550794 0.318226 -0.488963 10 6 0 1.484735 -0.376267 0.780623 11 8 0 -1.481170 -0.481248 -1.393466 12 8 0 0.930997 -1.122262 1.550464 13 8 0 -2.513186 0.267334 0.493636 14 8 0 1.930691 -0.800209 -0.454612 15 6 0 -3.531324 -0.753210 0.349976 16 1 0 -3.855079 -0.828939 -0.693650 17 1 0 -3.117946 -1.705146 0.699204 18 1 0 -4.333416 -0.392779 1.002524 19 6 0 1.741424 -2.194210 -0.811350 20 1 0 2.528701 -2.362837 -1.553476 21 1 0 1.857149 -2.840483 0.064504 22 1 0 0.739631 -2.294291 -1.246707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086774 0.000000 3 C 1.474910 2.232510 0.000000 4 H 2.242380 2.787658 1.086391 0.000000 5 C 2.322824 3.167555 1.343591 2.175227 0.000000 6 H 2.523021 3.265108 2.138092 3.139011 1.103351 7 C 1.345676 2.153434 2.380401 3.201117 2.742192 8 H 2.146505 2.553953 3.408428 4.219625 3.733984 9 C 3.645984 4.562583 2.482614 2.876366 1.461949 10 C 2.509448 3.511032 2.832612 3.504404 2.821290 11 O 4.234849 5.183174 2.993971 3.002487 2.412094 12 O 3.557672 4.554142 3.737014 4.460716 3.319715 13 O 4.527888 5.398569 3.572617 4.142261 2.283179 14 O 2.864377 3.810314 2.937025 3.175987 3.318635 15 C 5.871565 6.788051 4.849660 5.259471 3.641488 16 H 6.224916 7.122103 5.021619 5.210471 3.971407 17 H 6.073831 7.068981 5.190739 5.627009 4.038071 18 H 6.512237 7.358495 5.558495 6.052235 4.272756 19 C 4.286283 5.248497 4.115204 4.183117 4.288137 20 H 4.730983 5.572709 4.628763 4.497741 5.050668 21 H 4.855310 5.828053 4.850002 5.087975 4.839547 22 H 4.575386 5.589255 4.044148 4.017138 4.033996 6 7 8 9 10 6 H 0.000000 7 C 2.678168 0.000000 8 H 3.454939 1.092202 0.000000 9 C 2.144456 3.842865 4.850950 0.000000 10 C 2.919386 1.498312 2.168668 3.362827 0.000000 11 O 3.262214 4.404065 5.450700 1.209186 3.678897 12 O 3.200587 2.483315 2.901768 3.520448 1.206561 13 O 2.335640 4.558283 5.423480 1.376332 4.059552 14 O 3.808744 2.281344 3.013617 3.656886 1.380003 15 C 3.767026 5.803404 6.657415 2.402976 5.048604 16 H 4.350321 6.312089 7.255341 2.582173 5.558058 17 H 4.128937 5.776770 6.565480 2.821655 4.791370 18 H 4.181211 6.456591 7.237272 3.236209 5.822405 19 C 4.831552 3.662543 4.302797 4.153909 2.430058 20 H 5.679630 4.229485 4.801234 4.996355 3.237953 21 H 5.182520 3.969197 4.412133 4.679512 2.593044 22 H 4.697053 4.146080 4.948321 3.556046 2.888609 11 12 13 14 15 11 O 0.000000 12 O 3.859557 0.000000 13 O 2.277408 3.861381 0.000000 14 O 3.553025 2.263501 4.667641 0.000000 15 C 2.704937 4.635697 1.448708 5.521158 0.000000 16 H 2.499215 5.294206 2.100510 5.790778 1.095311 17 H 2.925103 4.178318 2.073323 5.257275 1.094999 18 H 3.726111 5.342887 2.001988 6.444245 1.095026 19 C 3.695702 2.717357 5.085656 1.451318 5.588115 20 H 4.432274 3.704879 6.043930 2.001730 6.552704 21 H 4.340051 2.453185 5.379824 2.106563 5.785658 22 H 2.870648 3.038822 4.491273 2.068410 4.813043 16 17 18 19 20 16 H 0.000000 17 H 1.803094 0.000000 18 H 1.815502 1.814298 0.000000 19 C 5.761829 5.112185 6.590826 0.000000 20 H 6.621540 6.114879 7.583068 1.094984 0.000000 21 H 6.103331 5.142315 6.722665 1.094614 1.815761 22 H 4.854327 4.360569 5.866054 1.096878 1.816474 21 22 21 H 0.000000 22 H 1.807331 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3090093 0.6916803 0.5850366 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.6928900086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000016 -0.000187 0.000094 Rot= 1.000000 0.000002 -0.000031 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) = -0.198959504144 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9950 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=1.51D-02 Max=1.24D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.17D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.11D-04 Max=1.47D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.44D-05 Max=2.28D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.53D-06 Max=5.37D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.16D-07 Max=7.50D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.59D-07 Max=1.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.52D-08 Max=3.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.24D-09 Max=3.19D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184078 0.000784690 0.004489577 2 1 -0.000496007 0.000308507 0.000497759 3 6 0.001078935 -0.003364911 0.004001068 4 1 0.000493702 -0.000670640 0.000387180 5 6 -0.002414714 -0.000948693 -0.000279250 6 1 -0.000478082 0.000038829 -0.000076648 7 6 0.009820956 -0.000317775 -0.000991557 8 1 0.001338014 -0.000164374 -0.000601064 9 6 -0.003130702 0.000000875 -0.002355585 10 6 0.005480950 0.001005681 0.000421940 11 8 -0.005532305 0.000062096 -0.003298454 12 8 0.001045371 0.006300873 0.000650962 13 8 -0.004695707 0.000333210 -0.003331505 14 8 0.002155374 -0.000808283 -0.000371491 15 6 -0.001863612 -0.001824328 0.000372540 16 1 -0.000291478 -0.000308033 0.000089459 17 1 0.000039064 -0.000048643 0.000074922 18 1 -0.000114655 -0.000207869 0.000112580 19 6 -0.001937579 -0.000143395 0.000153025 20 1 -0.000245188 -0.000176196 -0.000037093 21 1 -0.000228688 -0.000020992 0.000012115 22 1 -0.000207729 0.000169371 0.000079521 ------------------------------------------------------------------- Cartesian Forces: Max 0.009820956 RMS 0.002258670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 70 Maximum DWI gradient std dev = 0.001998699 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.96082 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.639239 2.010816 0.024919 2 1 0 2.116950 2.986200 -0.015960 3 6 0 0.471141 1.714611 -0.826317 4 1 0 0.563603 1.651334 -1.907260 5 6 0 -0.585131 1.335327 -0.088394 6 1 0 -0.664705 1.598453 0.980148 7 6 0 1.975265 1.039256 0.892432 8 1 0 2.721530 1.172238 1.678499 9 6 0 -1.555281 0.318198 -0.492305 10 6 0 1.492695 -0.374781 0.781149 11 8 0 -1.487221 -0.481074 -1.397108 12 8 0 0.932288 -1.115391 1.551217 13 8 0 -2.518343 0.267730 0.489973 14 8 0 1.933192 -0.801143 -0.455004 15 6 0 -3.534033 -0.755853 0.350465 16 1 0 -3.860120 -0.834272 -0.692200 17 1 0 -3.117233 -1.706010 0.700468 18 1 0 -4.335432 -0.396388 1.004421 19 6 0 1.738529 -2.194447 -0.811112 20 1 0 2.524342 -2.366036 -1.554162 21 1 0 1.853055 -2.840904 0.064726 22 1 0 0.735891 -2.291231 -1.245291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086854 0.000000 3 C 1.475396 2.232108 0.000000 4 H 2.240432 2.787789 1.086734 0.000000 5 C 2.327433 3.167312 1.343166 2.174333 0.000000 6 H 2.527976 3.264303 2.137044 3.138258 1.103336 7 C 1.345147 2.153100 2.381720 3.194637 2.757771 8 H 2.146834 2.554832 3.410649 4.212345 3.752668 9 C 3.652045 4.564036 2.483530 2.875590 1.462494 10 C 2.506877 3.510166 2.827203 3.492263 2.828062 11 O 4.243398 5.188410 2.997001 3.002216 2.413672 12 O 3.550005 4.547803 3.724813 4.444295 3.316158 13 O 4.532119 5.397405 3.572548 4.142400 2.282889 14 O 2.867725 3.817131 2.933340 3.162194 3.322779 15 C 5.875642 6.787550 4.850714 5.261415 3.641656 16 H 6.233115 7.125915 5.027386 5.217656 3.974581 17 H 6.074141 7.065888 5.187307 5.623217 4.035292 18 H 6.515424 7.356379 5.559772 6.055708 4.272920 19 C 4.288711 5.254956 4.109408 4.167976 4.287309 20 H 4.736426 5.583767 4.625697 4.484243 5.051473 21 H 4.856592 5.833634 4.843176 5.072634 4.838295 22 H 4.575706 5.591946 4.036385 4.001463 4.029322 6 7 8 9 10 6 H 0.000000 7 C 2.699969 0.000000 8 H 3.483668 1.092015 0.000000 9 C 2.144831 3.860334 4.871642 0.000000 10 C 2.930465 1.498252 2.169917 3.375214 0.000000 11 O 3.263788 4.420656 5.468673 1.209188 3.692696 12 O 3.200227 2.482801 2.907032 3.524083 1.206468 13 O 2.333896 4.577088 5.448578 1.376556 4.072595 14 O 3.816647 2.281320 3.011236 3.663846 1.379817 15 C 3.764612 5.819665 6.679317 2.404018 5.059516 16 H 4.350354 6.330314 7.277665 2.584652 5.570864 17 H 4.124633 5.788512 6.582706 2.821316 4.798971 18 H 4.177825 6.472906 7.260557 3.237292 5.832443 19 C 4.834277 3.662641 4.301048 4.155022 2.430414 20 H 5.684181 4.228867 4.796703 4.997597 3.237756 21 H 5.185074 3.969341 4.411781 4.680488 2.593238 22 H 4.695093 4.147054 4.948427 3.553250 2.889982 11 12 13 14 15 11 O 0.000000 12 O 3.866393 0.000000 13 O 2.277058 3.866021 0.000000 14 O 3.562195 2.263952 4.674573 0.000000 15 C 2.705356 4.638868 1.448727 5.526426 0.000000 16 H 2.500459 5.298974 2.100549 5.798261 1.095278 17 H 2.925275 4.179860 2.073314 5.259344 1.094999 18 H 3.726502 5.344608 2.001880 6.448985 1.095041 19 C 3.699257 2.719372 5.086855 1.451207 5.587372 20 H 4.435131 3.707037 6.045154 2.001623 6.551656 21 H 4.343178 2.456595 5.380851 2.106457 5.783580 22 H 2.870879 3.040005 4.488816 2.068441 4.809997 16 17 18 19 20 16 H 0.000000 17 H 1.803146 0.000000 18 H 1.815540 1.814251 0.000000 19 C 5.762733 5.108999 6.589551 0.000000 20 H 6.621981 6.111167 7.581712 1.095019 0.000000 21 H 6.102448 5.137696 6.719826 1.094584 1.815743 22 H 4.853036 4.356034 5.862590 1.096888 1.816467 21 22 21 H 0.000000 22 H 1.807302 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3105797 0.6895097 0.5836646 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.5382548841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000039 -0.000191 0.000098 Rot= 1.000000 0.000002 -0.000031 0.000004 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) = -0.199894101614 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9950 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=1.51D-02 Max=1.26D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.80D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.46D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.43D-05 Max=2.26D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.50D-06 Max=5.31D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.08D-07 Max=7.44D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.57D-07 Max=1.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.50D-08 Max=3.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.22D-09 Max=3.14D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237185 0.000671727 0.004108803 2 1 -0.000448002 0.000271706 0.000448556 3 6 0.000967273 -0.003218100 0.003877144 4 1 0.000440015 -0.000627936 0.000375924 5 6 -0.002185431 -0.001056855 -0.000039239 6 1 -0.000446177 0.000021928 -0.000056068 7 6 0.009029059 -0.000212240 -0.000926904 8 1 0.001206033 -0.000131259 -0.000543054 9 6 -0.002930824 -0.000036594 -0.002159399 10 6 0.005252984 0.000972239 0.000317752 11 8 -0.005352203 0.000249252 -0.003250885 12 8 0.001291607 0.006086160 0.000670598 13 8 -0.004587682 0.000372589 -0.003256410 14 8 0.002335461 -0.000873216 -0.000326545 15 6 -0.001791511 -0.001744739 0.000287534 16 1 -0.000277551 -0.000296008 0.000080235 17 1 0.000039772 -0.000043714 0.000066017 18 1 -0.000111860 -0.000201483 0.000101198 19 6 -0.001969392 -0.000172140 0.000166702 20 1 -0.000252370 -0.000184573 -0.000037361 21 1 -0.000235389 -0.000024995 0.000012530 22 1 -0.000210999 0.000178251 0.000082873 ------------------------------------------------------------------- Cartesian Forces: Max 0.009029059 RMS 0.002147610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 70 Maximum DWI gradient std dev = 0.001951184 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 5.13798 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.639608 2.011824 0.031030 2 1 0 2.109128 2.991326 -0.008057 3 6 0 0.472574 1.709678 -0.820341 4 1 0 0.571381 1.639976 -1.900673 5 6 0 -0.588410 1.333588 -0.088278 6 1 0 -0.672719 1.598699 0.979382 7 6 0 1.988841 1.038936 0.891049 8 1 0 2.743331 1.170099 1.669268 9 6 0 -1.559737 0.318121 -0.495547 10 6 0 1.500772 -0.373261 0.781559 11 8 0 -1.493406 -0.480675 -1.400901 12 8 0 0.933931 -1.108385 1.552034 13 8 0 -2.523671 0.268190 0.486193 14 8 0 1.936040 -0.802202 -0.455359 15 6 0 -3.536790 -0.758525 0.350849 16 1 0 -3.865194 -0.839685 -0.690844 17 1 0 -3.116474 -1.706841 0.701638 18 1 0 -4.337522 -0.400089 1.006211 19 6 0 1.735420 -2.194734 -0.810834 20 1 0 2.519609 -2.369564 -1.554891 21 1 0 1.848604 -2.841418 0.064974 22 1 0 0.731870 -2.287831 -1.243734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086923 0.000000 3 C 1.475837 2.231756 0.000000 4 H 2.238495 2.787976 1.087078 0.000000 5 C 2.332017 3.167213 1.342776 2.173422 0.000000 6 H 2.533160 3.263912 2.136122 3.137548 1.103308 7 C 1.344659 2.152832 2.382817 3.188127 2.772747 8 H 2.147214 2.555876 3.412571 4.205072 3.770437 9 C 3.658103 4.565549 2.484393 2.874602 1.463051 10 C 2.504236 3.509136 2.821686 3.480123 2.834543 11 O 4.251912 5.193559 2.999963 3.001712 2.415274 12 O 3.542194 4.541212 3.712478 4.427879 3.312307 13 O 4.536555 5.396534 3.572451 4.142255 2.282614 14 O 2.871095 3.823728 2.929930 3.148882 3.327040 15 C 5.879814 6.787237 4.851671 5.263005 3.641801 16 H 6.241398 7.129892 5.033115 5.224519 3.977878 17 H 6.074414 7.062815 5.183656 5.619028 4.032281 18 H 6.518772 7.354572 5.560974 6.058809 4.273100 19 C 4.291042 5.261114 4.103572 4.153040 4.286179 20 H 4.741952 5.594669 4.622784 4.471193 5.052136 21 H 4.857858 5.839015 4.836292 5.057466 4.836652 22 H 4.575592 5.594036 4.028223 3.985599 4.024040 6 7 8 9 10 6 H 0.000000 7 C 2.721221 0.000000 8 H 3.511273 1.091826 0.000000 9 C 2.145250 3.877451 4.891695 0.000000 10 C 2.941399 1.498165 2.171161 3.387584 0.000000 11 O 3.265436 4.437150 5.486432 1.209191 3.706720 12 O 3.199619 2.482081 2.911900 3.527873 1.206378 13 O 2.332277 4.595729 5.473063 1.376763 4.085933 14 O 3.824713 2.281533 3.009274 3.671129 1.379643 15 C 3.762241 5.835690 6.700577 2.405055 5.070598 16 H 4.350548 6.348333 7.299450 2.587236 5.583826 17 H 4.120155 5.799949 6.599273 2.820843 4.806640 18 H 4.174525 6.488985 7.283105 3.238394 5.842677 19 C 4.836749 3.662956 4.299871 4.155948 2.430748 20 H 5.688639 4.228736 4.793168 4.998692 3.237631 21 H 5.187278 3.969787 4.412092 4.681203 2.593507 22 H 4.692572 4.147849 4.948619 3.549962 2.891124 11 12 13 14 15 11 O 0.000000 12 O 3.873733 0.000000 13 O 2.276702 3.871174 0.000000 14 O 3.571908 2.264420 4.682017 0.000000 15 C 2.705780 4.642477 1.448748 5.532065 0.000000 16 H 2.501688 5.304178 2.100592 5.806132 1.095245 17 H 2.925492 4.181758 2.073301 5.261645 1.094998 18 H 3.726886 5.346758 2.001767 6.454104 1.095056 19 C 3.702904 2.721338 5.088038 1.451122 5.586448 20 H 4.438007 3.709168 6.046358 2.001536 6.550363 21 H 4.346370 2.459954 5.381810 2.106369 5.781231 22 H 2.870953 3.041091 4.486027 2.068490 4.806550 16 17 18 19 20 16 H 0.000000 17 H 1.803205 0.000000 18 H 1.815581 1.814201 0.000000 19 C 5.763457 5.105535 6.588098 0.000000 20 H 6.622146 6.107091 7.580127 1.095052 0.000000 21 H 6.101285 5.132700 6.716708 1.094555 1.815725 22 H 4.851372 4.351066 5.858716 1.096897 1.816456 21 22 21 H 0.000000 22 H 1.807282 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3121970 0.6873175 0.5822779 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.3838202435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000061 -0.000195 0.000102 Rot= 1.000000 0.000002 -0.000030 0.000004 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) = -0.200776784093 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9949 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=1.52D-02 Max=1.27D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.23D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.76D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.46D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.42D-05 Max=2.23D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.48D-06 Max=5.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.02D-07 Max=7.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.59D-07 Max=1.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.48D-08 Max=3.04D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.20D-09 Max=3.08D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269099 0.000569539 0.003747899 2 1 -0.000406418 0.000239427 0.000402657 3 6 0.000852579 -0.003076825 0.003736214 4 1 0.000389397 -0.000586704 0.000362455 5 6 -0.001979119 -0.001149012 0.000169653 6 1 -0.000413498 0.000003969 -0.000036823 7 6 0.008304128 -0.000116798 -0.000870506 8 1 0.001088720 -0.000101557 -0.000491260 9 6 -0.002751608 -0.000060151 -0.001976590 10 6 0.005032243 0.000935689 0.000234187 11 8 -0.005158203 0.000427308 -0.003192414 12 8 0.001515063 0.005844123 0.000685446 13 8 -0.004472501 0.000401639 -0.003164638 14 8 0.002493885 -0.000928012 -0.000272363 15 6 -0.001722686 -0.001663085 0.000200818 16 1 -0.000263240 -0.000283094 0.000070483 17 1 0.000039341 -0.000039149 0.000056724 18 1 -0.000109733 -0.000194902 0.000089204 19 6 -0.001994450 -0.000190217 0.000185892 20 1 -0.000258589 -0.000190983 -0.000036749 21 1 -0.000241239 -0.000028034 0.000013383 22 1 -0.000213171 0.000186832 0.000086329 ------------------------------------------------------------------- Cartesian Forces: Max 0.008304128 RMS 0.002043010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 70 Maximum DWI gradient std dev = 0.001905505 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 5.31515 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640038 2.012728 0.036914 2 1 0 2.101607 2.996128 -0.000571 3 6 0 0.473898 1.704692 -0.814267 4 1 0 0.578637 1.628763 -1.893965 5 6 0 -0.591553 1.331610 -0.087833 6 1 0 -0.680552 1.598604 0.978936 7 6 0 2.002055 1.038749 0.889673 8 1 0 2.764168 1.168384 1.660416 9 6 0 -1.564168 0.318011 -0.498683 10 6 0 1.508957 -0.371716 0.781870 11 8 0 -1.499701 -0.480038 -1.404835 12 8 0 0.935932 -1.101291 1.552914 13 8 0 -2.529160 0.268706 0.482319 14 8 0 1.939235 -0.803384 -0.455663 15 6 0 -3.539595 -0.761214 0.351110 16 1 0 -3.870277 -0.845148 -0.689608 17 1 0 -3.115690 -1.707637 0.702691 18 1 0 -4.339698 -0.403871 1.007863 19 6 0 1.732095 -2.195060 -0.810503 20 1 0 2.514499 -2.373408 -1.555650 21 1 0 1.843790 -2.842016 0.065260 22 1 0 0.727570 -2.284072 -1.242022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086981 0.000000 3 C 1.476237 2.231445 0.000000 4 H 2.236581 2.788202 1.087420 0.000000 5 C 2.336553 3.167230 1.342417 2.172500 0.000000 6 H 2.538512 3.263881 2.135319 3.136882 1.103270 7 C 1.344206 2.152622 2.383727 3.181646 2.787129 8 H 2.147637 2.557052 3.414237 4.197870 3.787332 9 C 3.664131 4.567092 2.485194 2.873411 1.463612 10 C 2.501543 3.507966 2.816109 3.468069 2.840748 11 O 4.260338 5.198568 3.002817 3.000963 2.416877 12 O 3.534280 4.534419 3.700076 4.411556 3.308213 13 O 4.541168 5.395926 3.572331 4.141845 2.282358 14 O 2.874480 3.830113 2.926816 3.136124 3.331424 15 C 5.884052 6.787081 4.852517 5.264237 3.641914 16 H 6.249709 7.133973 5.038758 5.231018 3.981261 17 H 6.074646 7.059757 5.179797 5.614467 4.029047 18 H 6.522264 7.353050 5.562095 6.061536 4.273293 19 C 4.293259 5.266970 4.097700 4.138355 4.284740 20 H 4.747540 5.605415 4.620022 4.458631 5.052643 21 H 4.859101 5.844206 4.829361 5.042523 4.834614 22 H 4.575016 5.595507 4.019648 3.969570 4.018134 6 7 8 9 10 6 H 0.000000 7 C 2.741858 0.000000 8 H 3.537739 1.091635 0.000000 9 C 2.145705 3.894218 4.911143 0.000000 10 C 2.952108 1.498058 2.172396 3.399946 0.000000 11 O 3.267128 4.453512 5.503965 1.209194 3.720945 12 O 3.198734 2.481184 2.916406 3.531850 1.206294 13 O 2.330796 4.614197 5.496967 1.376955 4.099544 14 O 3.832871 2.281957 3.007685 3.678751 1.379480 15 C 3.759925 5.851479 6.721239 2.406073 5.081844 16 H 4.350898 6.366120 7.320709 2.589891 5.596923 17 H 4.115511 5.811102 6.615244 2.820243 4.814386 18 H 4.171341 6.504840 7.304979 3.239500 5.853108 19 C 4.838889 3.663468 4.299229 4.156695 2.431055 20 H 5.692921 4.229068 4.790585 4.999644 3.237574 21 H 5.189047 3.970522 4.413041 4.681664 2.593844 22 H 4.689418 4.148442 4.948871 3.546189 2.892026 11 12 13 14 15 11 O 0.000000 12 O 3.881564 0.000000 13 O 2.276347 3.876845 0.000000 14 O 3.582144 2.264894 4.689962 0.000000 15 C 2.706210 4.646540 1.448769 5.538072 0.000000 16 H 2.502896 5.309817 2.100638 5.814371 1.095212 17 H 2.925762 4.184038 2.073285 5.264193 1.094998 18 H 3.727264 5.349369 2.001650 6.459606 1.095072 19 C 3.706621 2.723224 5.089188 1.451062 5.585336 20 H 4.440878 3.711243 6.047527 2.001468 6.548813 21 H 4.349603 2.463219 5.382678 2.106298 5.778606 22 H 2.870851 3.042048 4.482892 2.068558 4.802694 16 17 18 19 20 16 H 0.000000 17 H 1.803271 0.000000 18 H 1.815624 1.814147 0.000000 19 C 5.763979 5.101800 6.586462 0.000000 20 H 6.622007 6.102654 7.578304 1.095083 0.000000 21 H 6.099825 5.127336 6.713313 1.094527 1.815707 22 H 4.849316 4.345669 5.854430 1.096906 1.816441 21 22 21 H 0.000000 22 H 1.807272 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3138579 0.6851073 0.5808779 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.2297718572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000082 -0.000197 0.000104 Rot= 1.000000 0.000003 -0.000029 0.000005 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) = -0.201611293872 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9949 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=1.52D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.25D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.45D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=2.21D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.46D-06 Max=5.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.97D-07 Max=7.34D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.60D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.47D-08 Max=3.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.17D-09 Max=3.02D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283033 0.000477307 0.003407191 2 1 -0.000370461 0.000211089 0.000360069 3 6 0.000737106 -0.002939261 0.003581996 4 1 0.000341964 -0.000546827 0.000347213 5 6 -0.001794197 -0.001225403 0.000349491 6 1 -0.000380747 -0.000014246 -0.000018976 7 6 0.007642056 -0.000031550 -0.000823386 8 1 0.000984725 -0.000075009 -0.000445614 9 6 -0.002590482 -0.000072324 -0.001806229 10 6 0.004820307 0.000896176 0.000169649 11 8 -0.004954505 0.000595005 -0.003124103 12 8 0.001715747 0.005580414 0.000696432 13 8 -0.004351312 0.000420361 -0.003059017 14 8 0.002630885 -0.000973591 -0.000210823 15 6 -0.001658230 -0.001580313 0.000113137 16 1 -0.000248801 -0.000269469 0.000060309 17 1 0.000037743 -0.000035000 0.000047181 18 1 -0.000108247 -0.000188113 0.000076767 19 6 -0.002012373 -0.000198572 0.000209640 20 1 -0.000263814 -0.000195518 -0.000035350 21 1 -0.000246183 -0.000030158 0.000014606 22 1 -0.000214214 0.000195000 0.000089817 ------------------------------------------------------------------- Cartesian Forces: Max 0.007642056 RMS 0.001944420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 70 Maximum DWI gradient std dev = 0.001863793 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 5.49232 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640503 2.013530 0.042553 2 1 0 2.094346 3.000628 0.006487 3 6 0 0.475095 1.699662 -0.808129 4 1 0 0.585346 1.617734 -1.887182 5 6 0 -0.594566 1.329401 -0.087073 6 1 0 -0.688152 1.598126 0.978818 7 6 0 2.014911 1.038693 0.888294 8 1 0 2.784103 1.167088 1.651908 9 6 0 -1.568581 0.317882 -0.501707 10 6 0 1.517243 -0.370155 0.782102 11 8 0 -1.506079 -0.479153 -1.408897 12 8 0 0.938296 -1.094152 1.553856 13 8 0 -2.534797 0.269270 0.478371 14 8 0 1.942778 -0.804685 -0.455899 15 6 0 -3.542451 -0.763910 0.351231 16 1 0 -3.875348 -0.850630 -0.688519 17 1 0 -3.114906 -1.708398 0.703603 18 1 0 -4.341972 -0.407723 1.009345 19 6 0 1.728558 -2.195413 -0.810109 20 1 0 2.509011 -2.377551 -1.556424 21 1 0 1.838610 -2.842689 0.065592 22 1 0 0.723001 -2.279939 -1.240148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087031 0.000000 3 C 1.476600 2.231162 0.000000 4 H 2.234701 2.788451 1.087761 0.000000 5 C 2.341019 3.167334 1.342084 2.171571 0.000000 6 H 2.543971 3.264159 2.134627 3.136262 1.103221 7 C 1.343788 2.152460 2.384484 3.175250 2.800932 8 H 2.148094 2.558328 3.415689 4.190796 3.803394 9 C 3.670104 4.568635 2.485925 2.872030 1.464171 10 C 2.498815 3.506680 2.810524 3.456184 2.846698 11 O 4.268624 5.203388 3.005530 2.999958 2.418458 12 O 3.526304 4.527475 3.687672 4.395411 3.303925 13 O 4.545933 5.395550 3.572192 4.141194 2.282126 14 O 2.877875 3.836298 2.924024 3.123989 3.335936 15 C 5.888333 6.787052 4.853245 5.265114 3.641989 16 H 6.257994 7.138100 5.044269 5.237118 3.984696 17 H 6.074837 7.056714 5.175743 5.609562 4.025606 18 H 6.525884 7.351787 5.563131 6.063894 4.273498 19 C 4.295344 5.272520 4.091794 4.123967 4.282989 20 H 4.753170 5.615998 4.617404 4.446593 5.052986 21 H 4.860313 5.849209 4.822397 5.027859 4.832182 22 H 4.573948 5.596344 4.010651 3.953410 4.011595 6 7 8 9 10 6 H 0.000000 7 C 2.761831 0.000000 8 H 3.563060 1.091443 0.000000 9 C 2.146191 3.910638 4.930017 0.000000 10 C 2.962532 1.497933 2.173618 3.412311 0.000000 11 O 3.268834 4.469710 5.521259 1.209199 3.735349 12 O 3.197556 2.480141 2.920587 3.536045 1.206216 13 O 2.329464 4.632482 5.520322 1.377131 4.113410 14 O 3.841056 2.282565 3.006421 3.686719 1.379327 15 C 3.757673 5.867034 6.741350 2.407060 5.093250 16 H 4.351395 6.383653 7.341462 2.592584 5.610135 17 H 4.110716 5.821996 6.630687 2.819522 4.822225 18 H 4.168305 6.520486 7.326245 3.240599 5.863740 19 C 4.840629 3.664152 4.299083 4.157269 2.431327 20 H 5.696957 4.229835 4.788897 5.000454 3.237583 21 H 5.190313 3.971529 4.414597 4.681879 2.594241 22 H 4.685569 4.148808 4.949154 3.541937 2.892678 11 12 13 14 15 11 O 0.000000 12 O 3.889871 0.000000 13 O 2.276000 3.883034 0.000000 14 O 3.592881 2.265368 4.698395 0.000000 15 C 2.706649 4.651071 1.448790 5.544444 0.000000 16 H 2.504071 5.315892 2.100687 5.822955 1.095180 17 H 2.926094 4.186726 2.073265 5.267002 1.094998 18 H 3.727638 5.352467 2.001533 6.465493 1.095088 19 C 3.710387 2.724999 5.090288 1.451026 5.584035 20 H 4.443718 3.713233 6.048640 2.001420 6.546998 21 H 4.352858 2.466349 5.383434 2.106244 5.775702 22 H 2.870559 3.042844 4.479399 2.068640 4.798429 16 17 18 19 20 16 H 0.000000 17 H 1.803342 0.000000 18 H 1.815667 1.814091 0.000000 19 C 5.764285 5.097808 6.584648 0.000000 20 H 6.621540 6.097863 7.576237 1.095111 0.000000 21 H 6.098057 5.121620 6.709645 1.094500 1.815690 22 H 4.846858 4.339857 5.849733 1.096915 1.816422 21 22 21 H 0.000000 22 H 1.807271 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3155590 0.6828820 0.5794658 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.0762293673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000104 -0.000198 0.000104 Rot= 1.000000 0.000003 -0.000028 0.000005 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) = -0.202401072716 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9949 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=1.52D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.26D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.44D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.18D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.43D-06 Max=5.14D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.91D-07 Max=7.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.62D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.47D-08 Max=3.00D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.14D-09 Max=2.96D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282331 0.000394160 0.003086736 2 1 -0.000339328 0.000186162 0.000320723 3 6 0.000622745 -0.002804032 0.003418117 4 1 0.000297755 -0.000508227 0.000330623 5 6 -0.001629130 -0.001286523 0.000502541 6 1 -0.000348513 -0.000032091 -0.000002568 7 6 0.007038282 0.000043672 -0.000785784 8 1 0.000892682 -0.000051374 -0.000405836 9 6 -0.002445031 -0.000075404 -0.001647456 10 6 0.004617916 0.000854073 0.000122017 11 8 -0.004744924 0.000751260 -0.003047116 12 8 0.001894299 0.005300730 0.000704567 13 8 -0.004225142 0.000429006 -0.002942213 14 8 0.002747000 -0.001010994 -0.000143927 15 6 -0.001598929 -0.001497210 0.000025186 16 1 -0.000234453 -0.000255294 0.000049815 17 1 0.000034982 -0.000031302 0.000037519 18 1 -0.000107366 -0.000181109 0.000064039 19 6 -0.002022864 -0.000198399 0.000236907 20 1 -0.000268019 -0.000198304 -0.000033270 21 1 -0.000250178 -0.000031438 0.000016127 22 1 -0.000214116 0.000202640 0.000093254 ------------------------------------------------------------------- Cartesian Forces: Max 0.007038282 RMS 0.001851448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 70 Maximum DWI gradient std dev = 0.001828023 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 5.66949 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640982 2.014230 0.047933 2 1 0 2.087310 3.004841 0.013106 3 6 0 0.476149 1.694601 -0.801960 4 1 0 0.591486 1.606929 -1.880369 5 6 0 -0.597456 1.326970 -0.086011 6 1 0 -0.695477 1.597238 0.979032 7 6 0 2.027417 1.038766 0.886900 8 1 0 2.803202 1.166206 1.643701 9 6 0 -1.572984 0.317747 -0.504615 10 6 0 1.525623 -0.368587 0.782273 11 8 0 -1.512519 -0.478010 -1.413072 12 8 0 0.941024 -1.087013 1.554860 13 8 0 -2.540568 0.269869 0.474373 14 8 0 1.946665 -0.806105 -0.456052 15 6 0 -3.545362 -0.766602 0.351197 16 1 0 -3.880387 -0.856100 -0.687601 17 1 0 -3.114150 -1.709128 0.704354 18 1 0 -4.344360 -0.411632 1.010628 19 6 0 1.724812 -2.195778 -0.809638 20 1 0 2.503149 -2.381972 -1.557199 21 1 0 1.833066 -2.843424 0.065982 22 1 0 0.718174 -2.275418 -1.238102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087075 0.000000 3 C 1.476929 2.230897 0.000000 4 H 2.232865 2.788708 1.088097 0.000000 5 C 2.345394 3.167498 1.341776 2.170640 0.000000 6 H 2.549484 3.264699 2.134038 3.135688 1.103164 7 C 1.343401 2.152337 2.385121 3.168988 2.814174 8 H 2.148575 2.559672 3.416963 4.183897 3.818668 9 C 3.675996 4.570149 2.486581 2.870474 1.464724 10 C 2.496072 3.505300 2.804984 3.444552 2.852419 11 O 4.276724 5.207975 3.008072 2.998696 2.419997 12 O 3.518306 4.520425 3.675335 4.379532 3.299498 13 O 4.550825 5.395377 3.572040 4.140326 2.281924 14 O 2.881272 3.842290 2.921575 3.112542 3.340582 15 C 5.892636 6.787126 4.853847 5.265647 3.642024 16 H 6.266205 7.142217 5.049610 5.242790 3.988150 17 H 6.074995 7.053689 5.171518 5.604353 4.021980 18 H 6.529618 7.350763 5.564081 6.065890 4.273716 19 C 4.297281 5.277760 4.085862 4.109924 4.280925 20 H 4.758821 5.626414 4.614929 4.435114 5.053157 21 H 4.861483 5.854027 4.815415 5.013526 4.829360 22 H 4.572367 5.596534 4.001231 3.937153 4.004422 6 7 8 9 10 6 H 0.000000 7 C 2.781102 0.000000 8 H 3.587245 1.091252 0.000000 9 C 2.146701 3.926712 4.948349 0.000000 10 C 2.972620 1.497794 2.174823 3.424690 0.000000 11 O 3.270531 4.485714 5.538299 1.209206 3.749910 12 O 3.196078 2.478983 2.924482 3.540484 1.206144 13 O 2.328294 4.650577 5.543161 1.377291 4.127511 14 O 3.849212 2.283329 3.005433 3.695041 1.379183 15 C 3.755497 5.882362 6.760960 2.408007 5.104814 16 H 4.352032 6.400915 7.361729 2.595286 5.623446 17 H 4.105787 5.832663 6.645674 2.818692 4.830178 18 H 4.165442 6.535939 7.346973 3.241679 5.874582 19 C 4.841912 3.664981 4.299388 4.157681 2.431560 20 H 5.700683 4.231004 4.788044 5.001128 3.237654 21 H 5.191018 3.972792 4.416729 4.681855 2.594689 22 H 4.680978 4.148923 4.949435 3.537219 2.893076 11 12 13 14 15 11 O 0.000000 12 O 3.898638 0.000000 13 O 2.275666 3.889738 0.000000 14 O 3.604093 2.265831 4.707300 0.000000 15 C 2.707098 4.656084 1.448811 5.551177 0.000000 16 H 2.505206 5.322401 2.100739 5.831864 1.095150 17 H 2.926494 4.189848 2.073239 5.270089 1.094997 18 H 3.728009 5.356082 2.001419 6.471766 1.095104 19 C 3.714185 2.726635 5.091323 1.451011 5.582545 20 H 4.446509 3.715114 6.049681 2.001389 6.544912 21 H 4.356114 2.469307 5.384056 2.106204 5.772523 22 H 2.870067 3.043453 4.475540 2.068737 4.793760 16 17 18 19 20 16 H 0.000000 17 H 1.803418 0.000000 18 H 1.815711 1.814033 0.000000 19 C 5.764363 5.093580 6.582659 0.000000 20 H 6.620726 6.092733 7.573927 1.095136 0.000000 21 H 6.095973 5.115574 6.705712 1.094475 1.815672 22 H 4.843994 4.333651 5.844634 1.096924 1.816401 21 22 21 H 0.000000 22 H 1.807277 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3172970 0.6806440 0.5780424 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.9232482324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000125 -0.000199 0.000103 Rot= 1.000000 0.000003 -0.000027 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) = -0.203149282637 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9949 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=1.52D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.28D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.44D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.16D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=5.09D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.87D-07 Max=7.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.63D-07 Max=1.13D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.46D-08 Max=2.98D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.12D-09 Max=2.91D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270238 0.000319266 0.002786358 2 1 -0.000312248 0.000164169 0.000284488 3 6 0.000511046 -0.002670214 0.003248014 4 1 0.000256744 -0.000470866 0.000313085 5 6 -0.001482360 -0.001333097 0.000631193 6 1 -0.000317267 -0.000049102 0.000012386 7 6 0.006488041 0.000109219 -0.000757336 8 1 0.000811259 -0.000030435 -0.000371502 9 6 -0.002313104 -0.000071444 -0.001499526 10 6 0.004425197 0.000809926 0.000088889 11 8 -0.004532824 0.000895210 -0.002962671 12 8 0.002051804 0.005010586 0.000710867 13 8 -0.004094907 0.000428054 -0.002816685 14 8 0.002842957 -0.001041310 -0.000073721 15 6 -0.001545282 -0.001414415 -0.000062393 16 1 -0.000220377 -0.000240718 0.000039102 17 1 0.000031095 -0.000028073 0.000027854 18 1 -0.000107043 -0.000173890 0.000051161 19 6 -0.002025718 -0.000191049 0.000266629 20 1 -0.000271183 -0.000199490 -0.000030620 21 1 -0.000253189 -0.000031959 0.000017872 22 1 -0.000212879 0.000209630 0.000096556 ------------------------------------------------------------------- Cartesian Forces: Max 0.006488041 RMS 0.001763755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 70 Maximum DWI gradient std dev = 0.001800180 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 5.84666 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.641456 2.014829 0.053042 2 1 0 2.080469 3.008784 0.019281 3 6 0 0.477044 1.689524 -0.795791 4 1 0 0.597040 1.596391 -1.873567 5 6 0 -0.600231 1.324331 -0.084663 6 1 0 -0.702492 1.595919 0.979578 7 6 0 2.039581 1.038964 0.885478 8 1 0 2.821530 1.165727 1.635750 9 6 0 -1.577382 0.317619 -0.507402 10 6 0 1.534094 -0.367022 0.782401 11 8 0 -1.518999 -0.476604 -1.417347 12 8 0 0.944117 -1.079913 1.555927 13 8 0 -2.546462 0.270494 0.470346 14 8 0 1.950890 -0.807639 -0.456109 15 6 0 -3.548332 -0.769279 0.350990 16 1 0 -3.885378 -0.861525 -0.686882 17 1 0 -3.113456 -1.709829 0.704922 18 1 0 -4.346877 -0.415583 1.011680 19 6 0 1.720864 -2.196144 -0.809082 20 1 0 2.496919 -2.386652 -1.557960 21 1 0 1.827162 -2.844209 0.066439 22 1 0 0.713104 -2.270501 -1.235878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087115 0.000000 3 C 1.477226 2.230641 0.000000 4 H 2.231080 2.788958 1.088428 0.000000 5 C 2.349662 3.167702 1.341488 2.169713 0.000000 6 H 2.555004 3.265459 2.133542 3.135159 1.103099 7 C 1.343043 2.152245 2.385669 3.162907 2.826874 8 H 2.149072 2.561055 3.418094 4.177216 3.833200 9 C 3.681785 4.571612 2.487159 2.868759 1.465265 10 C 2.493332 3.503847 2.799541 3.433253 2.857939 11 O 4.284596 5.212293 3.010421 2.997177 2.421477 12 O 3.510323 4.513315 3.663129 4.364000 3.294986 13 O 4.555821 5.395384 3.571881 4.139268 2.281758 14 O 2.884667 3.848099 2.919492 3.101847 3.345367 15 C 5.896942 6.787281 4.854325 5.265848 3.642018 16 H 6.274296 7.146277 5.054744 5.248013 3.991594 17 H 6.075131 7.050692 5.167149 5.598882 4.018192 18 H 6.533454 7.349960 5.564948 6.067537 4.273947 19 C 4.299052 5.282686 4.079912 4.096270 4.278552 20 H 4.764470 5.636652 4.612593 4.424226 5.053151 21 H 4.862604 5.858662 4.808430 4.999575 4.826157 22 H 4.570252 5.596066 3.991391 3.920838 3.996619 6 7 8 9 10 6 H 0.000000 7 C 2.799646 0.000000 8 H 3.610312 1.091064 0.000000 9 C 2.147230 3.942445 4.966167 0.000000 10 C 2.982337 1.497644 2.176009 3.437093 0.000000 11 O 3.272200 4.501494 5.555074 1.209214 3.764609 12 O 3.194303 2.477737 2.928131 3.545191 1.206080 13 O 2.327294 4.668476 5.565513 1.377435 4.141828 14 O 3.857295 2.284221 3.004673 3.703719 1.379047 15 C 3.753411 5.897473 6.780117 2.408906 5.116539 16 H 4.352802 6.417890 7.381530 2.597968 5.636843 17 H 4.100751 5.843137 6.660279 2.817765 4.838270 18 H 4.162778 6.551220 7.367229 3.242730 5.885639 19 C 4.842696 3.665929 4.300098 4.157937 2.431746 20 H 5.704051 4.232540 4.787959 5.001668 3.237782 21 H 5.191119 3.974290 4.419400 4.681599 2.595178 22 H 4.675614 4.148765 4.949684 3.532049 2.893218 11 12 13 14 15 11 O 0.000000 12 O 3.907849 0.000000 13 O 2.275351 3.896950 0.000000 14 O 3.615756 2.266277 4.716657 0.000000 15 C 2.707557 4.661594 1.448833 5.558265 0.000000 16 H 2.506290 5.329343 2.100795 5.841076 1.095121 17 H 2.926972 4.193435 2.073207 5.273475 1.094997 18 H 3.728376 5.360238 2.001310 6.478424 1.095119 19 C 3.717999 2.728109 5.092279 1.451016 5.580872 20 H 4.449231 3.716861 6.050631 2.001376 6.542556 21 H 4.359355 2.472061 5.384524 2.106177 5.769076 22 H 2.869370 3.043853 4.471312 2.068844 4.788701 16 17 18 19 20 16 H 0.000000 17 H 1.803497 0.000000 18 H 1.815753 1.813973 0.000000 19 C 5.764207 5.089142 6.580506 0.000000 20 H 6.619554 6.087285 7.571374 1.095159 0.000000 21 H 6.093574 5.109226 6.701527 1.094452 1.815656 22 H 4.840728 4.327080 5.839148 1.096934 1.816376 21 22 21 H 0.000000 22 H 1.807290 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3190683 0.6783955 0.5766083 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.7708249298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000145 -0.000198 0.000101 Rot= 1.000000 0.000004 -0.000026 0.000007 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) = -0.203858831541 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9949 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=1.52D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.29D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.60D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.43D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.13D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=5.03D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.82D-07 Max=7.21D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.64D-07 Max=1.13D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.45D-08 Max=2.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.09D-09 Max=2.85D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249755 0.000251887 0.002505709 2 1 -0.000288520 0.000144702 0.000251201 3 6 0.000403251 -0.002537306 0.003074819 4 1 0.000218868 -0.000434748 0.000294967 5 6 -0.001352310 -0.001366064 0.000737884 6 1 -0.000287378 -0.000064959 0.000025891 7 6 0.005986576 0.000165586 -0.000737267 8 1 0.000739189 -0.000011987 -0.000342090 9 6 -0.002192809 -0.000062246 -0.001361797 10 6 0.004241867 0.000764369 0.000067784 11 8 -0.004321104 0.001026263 -0.002871996 12 8 0.002189625 0.004715146 0.000716274 13 8 -0.003961434 0.000418178 -0.002684656 14 8 0.002919577 -0.001065598 -0.000002205 15 6 -0.001497538 -0.001332433 -0.000149009 16 1 -0.000206713 -0.000225869 0.000028262 17 1 0.000026146 -0.000025321 0.000018285 18 1 -0.000107226 -0.000166459 0.000038254 19 6 -0.002020814 -0.000177944 0.000297779 20 1 -0.000273296 -0.000199237 -0.000027503 21 1 -0.000255195 -0.000031813 0.000019772 22 1 -0.000210517 0.000215852 0.000099642 ------------------------------------------------------------------- Cartesian Forces: Max 0.005986576 RMS 0.001681053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 70 Maximum DWI gradient std dev = 0.001782256 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 6.02384 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.641908 2.015327 0.057868 2 1 0 2.073797 3.012469 0.025007 3 6 0 0.477769 1.684448 -0.789650 4 1 0 0.601998 1.586159 -1.866816 5 6 0 -0.602900 1.321497 -0.083044 6 1 0 -0.709170 1.594158 0.980455 7 6 0 2.051413 1.039281 0.884014 8 1 0 2.839146 1.165642 1.628006 9 6 0 -1.581778 0.317507 -0.510065 10 6 0 1.542649 -0.365468 0.782505 11 8 0 -1.525501 -0.474933 -1.421708 12 8 0 0.947573 -1.072890 1.557058 13 8 0 -2.552462 0.271130 0.466311 14 8 0 1.955444 -0.809287 -0.456058 15 6 0 -3.551368 -0.771932 0.350596 16 1 0 -3.890305 -0.866875 -0.686388 17 1 0 -3.112857 -1.710506 0.705288 18 1 0 -4.349538 -0.419562 1.012473 19 6 0 1.716724 -2.196498 -0.808431 20 1 0 2.490333 -2.391567 -1.558693 21 1 0 1.820907 -2.845033 0.066972 22 1 0 0.707810 -2.265184 -1.233473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087152 0.000000 3 C 1.477494 2.230384 0.000000 4 H 2.229352 2.789184 1.088752 0.000000 5 C 2.353810 3.167928 1.341220 2.168794 0.000000 6 H 2.560492 3.266404 2.133131 3.134674 1.103027 7 C 1.342713 2.152177 2.386157 3.157047 2.839054 8 H 2.149576 2.562447 3.419112 4.170785 3.847034 9 C 3.687451 4.573002 2.487655 2.866903 1.465791 10 C 2.490610 3.502340 2.794244 3.422364 2.863287 11 O 4.292205 5.216311 3.012559 2.995409 2.422885 12 O 3.502393 4.506186 3.651119 4.348894 3.290439 13 O 4.560898 5.395550 3.571723 4.138043 2.281634 14 O 2.888057 3.853732 2.917795 3.091960 3.350299 15 C 5.901239 6.787502 4.854679 5.265735 3.641971 16 H 6.282229 7.150238 5.059643 5.252769 3.995000 17 H 6.075260 7.047741 5.162668 5.593198 4.014273 18 H 6.537383 7.349364 5.565733 6.068849 4.274194 19 C 4.300645 5.287292 4.073955 4.083049 4.275878 20 H 4.770095 5.646699 4.610395 4.413961 5.052967 21 H 4.863664 5.863109 4.801461 4.986054 4.822585 22 H 4.567590 5.594936 3.981142 3.904505 3.988199 6 7 8 9 10 6 H 0.000000 7 C 2.817447 0.000000 8 H 3.632285 1.090878 0.000000 9 C 2.147774 3.957839 4.983498 0.000000 10 C 2.991656 1.497486 2.177172 3.449527 0.000000 11 O 3.273823 4.517024 5.571570 1.209223 3.779429 12 O 3.192242 2.476432 2.931571 3.550185 1.206023 13 O 2.326472 4.686170 5.587408 1.377566 4.156341 14 O 3.865266 2.285215 3.004097 3.712751 1.378918 15 C 3.751426 5.912375 6.798871 2.409751 5.128428 16 H 4.353696 6.434563 7.400883 2.600606 5.650314 17 H 4.095635 5.853456 6.674577 2.816757 4.846527 18 H 4.160333 6.566345 7.387078 3.243745 5.896921 19 C 4.842948 3.666968 4.301168 4.158047 2.431882 20 H 5.707021 4.234405 4.788576 5.002078 3.237960 21 H 5.190584 3.976001 4.422573 4.681121 2.595700 22 H 4.669457 4.148314 4.949871 3.526446 2.893102 11 12 13 14 15 11 O 0.000000 12 O 3.917486 0.000000 13 O 2.275055 3.904659 0.000000 14 O 3.627844 2.266699 4.726445 0.000000 15 C 2.708027 4.667612 1.448856 5.565705 0.000000 16 H 2.507312 5.336718 2.100856 5.850569 1.095093 17 H 2.927534 4.197518 2.073170 5.277177 1.094997 18 H 3.728738 5.364960 2.001207 6.485465 1.095134 19 C 3.721817 2.729401 5.093143 1.451037 5.579026 20 H 4.451873 3.718457 6.051477 2.001379 6.539935 21 H 4.362567 2.474583 5.384822 2.106163 5.765374 22 H 2.868468 3.044029 4.466713 2.068961 4.783271 16 17 18 19 20 16 H 0.000000 17 H 1.803580 0.000000 18 H 1.815795 1.813912 0.000000 19 C 5.763816 5.084524 6.578200 0.000000 20 H 6.618017 6.081545 7.568588 1.095178 0.000000 21 H 6.090863 5.102611 6.697109 1.094432 1.815640 22 H 4.837069 4.320181 5.833298 1.096943 1.816350 21 22 21 H 0.000000 22 H 1.807309 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3208691 0.6761381 0.5751641 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.6189051810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000165 -0.000196 0.000097 Rot= 1.000000 0.000004 -0.000025 0.000007 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) = -0.204532399372 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.52D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.42D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.11D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=4.98D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.85D-07 Max=7.17D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.65D-07 Max=1.14D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.44D-08 Max=2.93D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.06D-09 Max=2.81D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223531 0.000191396 0.002244319 2 1 -0.000267528 0.000127414 0.000220682 3 6 0.000300341 -0.002405174 0.002901299 4 1 0.000184026 -0.000399906 0.000276598 5 6 -0.001237403 -0.001386565 0.000825024 6 1 -0.000259103 -0.000079456 0.000037974 7 6 0.005529304 0.000213377 -0.000724533 8 1 0.000675301 0.000004161 -0.000317040 9 6 -0.002082515 -0.000049342 -0.001233692 10 6 0.004067398 0.000718069 0.000056284 11 8 -0.004112190 0.001144076 -0.002776323 12 8 0.002309262 0.004419068 0.000721614 13 8 -0.003825477 0.000400204 -0.002548116 14 8 0.002977707 -0.001084824 0.000068741 15 6 -0.001455722 -0.001251649 -0.000234130 16 1 -0.000193570 -0.000210864 0.000017384 17 1 0.000020225 -0.000023036 0.000008899 18 1 -0.000107860 -0.000158830 0.000025425 19 6 -0.002008133 -0.000160507 0.000329408 20 1 -0.000274342 -0.000197711 -0.000024021 21 1 -0.000256184 -0.000031096 0.000021767 22 1 -0.000207069 0.000221195 0.000102436 ------------------------------------------------------------------- Cartesian Forces: Max 0.005529304 RMS 0.001603089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 70 Maximum DWI gradient std dev = 0.001776037 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 6.20101 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642323 2.015728 0.062404 2 1 0 2.067277 3.015908 0.030282 3 6 0 0.478313 1.679390 -0.783562 4 1 0 0.606352 1.576273 -1.860151 5 6 0 -0.605473 1.318485 -0.081173 6 1 0 -0.715493 1.591948 0.981659 7 6 0 2.062921 1.039711 0.882493 8 1 0 2.856108 1.165937 1.620424 9 6 0 -1.586175 0.317420 -0.512598 10 6 0 1.551283 -0.363935 0.782600 11 8 0 -1.532008 -0.472994 -1.426140 12 8 0 0.951392 -1.065976 1.558256 13 8 0 -2.558554 0.271764 0.462289 14 8 0 1.960317 -0.811047 -0.455890 15 6 0 -3.554480 -0.774551 0.349999 16 1 0 -3.895159 -0.872117 -0.686143 17 1 0 -3.112391 -1.711163 0.705434 18 1 0 -4.352358 -0.423550 1.012977 19 6 0 1.712403 -2.196831 -0.807676 20 1 0 2.483403 -2.396693 -1.559384 21 1 0 1.814314 -2.845883 0.067589 22 1 0 0.702315 -2.259468 -1.230884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087188 0.000000 3 C 1.477735 2.230118 0.000000 4 H 2.227684 2.789371 1.089069 0.000000 5 C 2.357828 3.168164 1.340969 2.167888 0.000000 6 H 2.565914 3.267504 2.132797 3.134230 1.102949 7 C 1.342407 2.152124 2.386611 3.151442 2.850735 8 H 2.150080 2.563825 3.420042 4.164634 3.860213 9 C 3.692977 4.574305 2.488071 2.864923 1.466300 10 C 2.487924 3.500796 2.789141 3.411955 2.868490 11 O 4.299521 5.220005 3.014474 2.993400 2.424211 12 O 3.494547 4.499076 3.639362 4.334287 3.285910 13 O 4.566037 5.395857 3.571571 4.136678 2.281557 14 O 2.891437 3.859195 2.916502 3.082932 3.355383 15 C 5.905517 6.787779 4.854916 5.265326 3.641888 16 H 6.289967 7.154065 5.064280 5.257043 3.998344 17 H 6.075402 7.044855 5.158112 5.587352 4.010256 18 H 6.541397 7.348964 5.566443 6.069840 4.274458 19 C 4.302047 5.291575 4.068004 4.070303 4.272915 20 H 4.775675 5.656541 4.608334 4.404344 5.052605 21 H 4.864656 5.867366 4.794524 4.973009 4.818657 22 H 4.564374 5.593143 3.970501 3.888199 3.979182 6 7 8 9 10 6 H 0.000000 7 C 2.834498 0.000000 8 H 3.653195 1.090697 0.000000 9 C 2.148328 3.972894 5.000364 0.000000 10 C 3.000563 1.497322 2.178308 3.461997 0.000000 11 O 3.275390 4.532281 5.587772 1.209234 3.794351 12 O 3.189911 2.475090 2.934833 3.555484 1.205975 13 O 2.325835 4.703652 5.608867 1.377683 4.171028 14 O 3.873099 2.286286 3.003662 3.722132 1.378795 15 C 3.749555 5.927081 6.817265 2.410539 5.140483 16 H 4.354705 6.450924 7.419806 2.603175 5.663849 17 H 4.090473 5.863660 6.688639 2.815685 4.854980 18 H 4.158125 6.581334 7.406581 3.244716 5.908435 19 C 4.842649 3.668071 4.302551 4.158023 2.431963 20 H 5.709562 4.236561 4.789825 5.002364 3.238185 21 H 5.189393 3.977904 4.426210 4.680431 2.596246 22 H 4.662502 4.147552 4.949968 3.520436 2.892733 11 12 13 14 15 11 O 0.000000 12 O 3.927533 0.000000 13 O 2.274781 3.912852 0.000000 14 O 3.640329 2.267092 4.736638 0.000000 15 C 2.708505 4.674152 1.448880 5.573489 0.000000 16 H 2.508262 5.344526 2.100922 5.860320 1.095067 17 H 2.928187 4.202131 2.073126 5.281217 1.094997 18 H 3.729090 5.370270 2.001112 6.492888 1.095149 19 C 3.725629 2.730496 5.093904 1.451073 5.577020 20 H 4.454424 3.719886 6.052203 2.001398 6.537058 21 H 4.365741 2.476852 5.384932 2.106159 5.761434 22 H 2.867369 3.043972 4.461753 2.069084 4.777496 16 17 18 19 20 16 H 0.000000 17 H 1.803665 0.000000 18 H 1.815834 1.813849 0.000000 19 C 5.763193 5.079766 6.575761 0.000000 20 H 6.616112 6.075547 7.565578 1.095194 0.000000 21 H 6.087852 5.095768 6.692481 1.094415 1.815625 22 H 4.833037 4.312997 5.827111 1.096953 1.816320 21 22 21 H 0.000000 22 H 1.807334 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3226957 0.6738732 0.5737099 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.4673927833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000184 -0.000193 0.000092 Rot= 1.000000 0.000004 -0.000024 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) = -0.205172461846 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.52D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.53D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.41D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.36D-06 Max=4.93D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.88D-07 Max=7.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.65D-07 Max=1.16D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.43D-08 Max=2.90D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.03D-09 Max=2.81D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193807 0.000137276 0.002001626 2 1 -0.000248755 0.000112026 0.000192752 3 6 0.000203062 -0.002273997 0.002729809 4 1 0.000152096 -0.000366398 0.000258268 5 6 -0.001136073 -0.001395886 0.000894940 6 1 -0.000232613 -0.000092485 0.000048675 7 6 0.005111935 0.000253254 -0.000717973 8 1 0.000618538 0.000018189 -0.000295780 9 6 -0.001980826 -0.000034022 -0.001114661 10 6 0.003901167 0.000671675 0.000052130 11 8 -0.003908067 0.001248568 -0.002676865 12 8 0.002412235 0.004126425 0.000727555 13 8 -0.003687735 0.000375071 -0.002408833 14 8 0.003018168 -0.001099814 0.000137446 15 6 -0.001419681 -0.001172343 -0.000317275 16 1 -0.000181027 -0.000195808 0.000006552 17 1 0.000013437 -0.000021199 -0.000000231 18 1 -0.000108884 -0.000151021 0.000012768 19 6 -0.001987733 -0.000140093 0.000360688 20 1 -0.000274317 -0.000195080 -0.000020265 21 1 -0.000256153 -0.000029897 0.000023804 22 1 -0.000202581 0.000225558 0.000104870 ------------------------------------------------------------------- Cartesian Forces: Max 0.005111935 RMS 0.001529632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 70 Maximum DWI gradient std dev = 0.001782903 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 6.37818 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642691 2.016032 0.066642 2 1 0 2.060895 3.019111 0.035107 3 6 0 0.478669 1.674370 -0.777549 4 1 0 0.610097 1.566771 -1.853602 5 6 0 -0.607958 1.315310 -0.079064 6 1 0 -0.721447 1.589293 0.983183 7 6 0 2.074113 1.040248 0.880903 8 1 0 2.872466 1.166598 1.612958 9 6 0 -1.590576 0.317366 -0.514999 10 6 0 1.559990 -0.362430 0.782697 11 8 0 -1.538504 -0.470791 -1.430627 12 8 0 0.955569 -1.059201 1.559526 13 8 0 -2.564724 0.272382 0.458300 14 8 0 1.965495 -0.812917 -0.455599 15 6 0 -3.557675 -0.777125 0.349185 16 1 0 -3.899928 -0.877220 -0.686171 17 1 0 -3.112096 -1.711806 0.705342 18 1 0 -4.355354 -0.427528 1.013168 19 6 0 1.707917 -2.197134 -0.806812 20 1 0 2.476150 -2.402007 -1.560020 21 1 0 1.807397 -2.846748 0.068296 22 1 0 0.696643 -2.253359 -1.228112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087224 0.000000 3 C 1.477950 2.229838 0.000000 4 H 2.226079 2.789504 1.089377 0.000000 5 C 2.361708 3.168399 1.340733 2.166997 0.000000 6 H 2.571245 3.268740 2.132532 3.133826 1.102867 7 C 1.342125 2.152080 2.387051 3.146123 2.861940 8 H 2.150576 2.565164 3.420909 4.158785 3.872778 9 C 3.698349 4.575509 2.488407 2.862836 1.466788 10 C 2.485288 3.499231 2.784272 3.402086 2.873576 11 O 4.306519 5.223358 3.016159 2.991162 2.425447 12 O 3.486817 4.492018 3.627914 4.320246 3.281447 13 O 4.571219 5.396292 3.571433 4.135193 2.281532 14 O 2.894804 3.864497 2.915630 3.074806 3.360624 15 C 5.909769 6.788107 4.855042 5.264641 3.641773 16 H 6.297480 7.157727 5.068636 5.260828 4.001603 17 H 6.075583 7.042062 5.153518 5.581396 4.006174 18 H 6.545490 7.348753 5.567083 6.070527 4.274743 19 C 4.303248 5.295530 4.062074 4.058073 4.269678 20 H 4.781188 5.666163 4.606413 4.395401 5.052069 21 H 4.865569 5.871428 4.787638 4.960481 4.814393 22 H 4.560603 5.590693 3.959492 3.871966 3.969596 6 7 8 9 10 6 H 0.000000 7 C 2.850801 0.000000 8 H 3.673078 1.090522 0.000000 9 C 2.148890 3.987611 5.016786 0.000000 10 C 3.009048 1.497154 2.179416 3.474508 0.000000 11 O 3.276889 4.547242 5.603670 1.209247 3.809359 12 O 3.187330 2.473732 2.937946 3.561102 1.205934 13 O 2.325386 4.720912 5.629910 1.377787 4.185867 14 O 3.880769 2.287412 3.003332 3.731851 1.378678 15 C 3.747809 5.941600 6.835342 2.411266 5.152708 16 H 4.355820 6.466960 7.438314 2.605656 5.677437 17 H 4.085297 5.873788 6.702534 2.814569 4.863660 18 H 4.156169 6.596203 7.425790 3.245636 5.920189 19 C 4.841788 3.669212 4.304202 4.157874 2.431987 20 H 5.711654 4.238969 4.791639 5.002532 3.238449 21 H 5.187536 3.979975 4.430271 4.679538 2.596809 22 H 4.654758 4.146470 4.949949 3.514048 2.892116 11 12 13 14 15 11 O 0.000000 12 O 3.937975 0.000000 13 O 2.274528 3.921514 0.000000 14 O 3.653183 2.267452 4.747207 0.000000 15 C 2.708989 4.681225 1.448905 5.581610 0.000000 16 H 2.509127 5.352768 2.100993 5.870306 1.095042 17 H 2.928938 4.207306 2.073077 5.285615 1.094997 18 H 3.729429 5.376190 2.001027 6.500687 1.095163 19 C 3.729431 2.731387 5.094553 1.451122 5.574873 20 H 4.456881 3.721138 6.052800 2.001430 6.533938 21 H 4.368867 2.478851 5.384841 2.106165 5.757277 22 H 2.866086 3.043679 4.456441 2.069212 4.771410 16 17 18 19 20 16 H 0.000000 17 H 1.803753 0.000000 18 H 1.815871 1.813785 0.000000 19 C 5.762347 5.074906 6.573209 0.000000 20 H 6.613846 6.069328 7.562361 1.095207 0.000000 21 H 6.084556 5.088745 6.687668 1.094400 1.815610 22 H 4.828656 4.305579 5.820624 1.096964 1.816289 21 22 21 H 0.000000 22 H 1.807363 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3245439 0.6716018 0.5722460 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.3161610366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000203 -0.000188 0.000086 Rot= 1.000000 0.000004 -0.000023 0.000009 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) = -0.205781310393 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.52D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.49D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.41D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=4.88D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.90D-07 Max=7.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.66D-07 Max=1.18D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.42D-08 Max=2.87D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.81D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162399 0.000089094 0.001777015 2 1 -0.000231786 0.000098307 0.000167240 3 6 0.000111962 -0.002144191 0.002562293 4 1 0.000122942 -0.000334295 0.000240223 5 6 -0.001046781 -0.001395405 0.000949831 6 1 -0.000208000 -0.000104014 0.000058051 7 6 0.004730544 0.000285933 -0.000716404 8 1 0.000567960 0.000030272 -0.000277761 9 6 -0.001886552 -0.000017384 -0.001004234 10 6 0.003742507 0.000625780 0.000053336 11 8 -0.003710308 0.001339930 -0.002574756 12 8 0.002500031 0.003840670 0.000734573 13 8 -0.003548872 0.000343795 -0.002268342 14 8 0.003041763 -0.001111230 0.000202448 15 6 -0.001389127 -0.001094720 -0.000398016 16 1 -0.000169136 -0.000180789 -0.000004155 17 1 0.000005903 -0.000019782 -0.000009049 18 1 -0.000110237 -0.000143057 0.000000364 19 6 -0.001959765 -0.000117953 0.000390926 20 1 -0.000273220 -0.000191506 -0.000016313 21 1 -0.000255113 -0.000028305 0.000025844 22 1 -0.000197114 0.000228851 0.000106886 ------------------------------------------------------------------- Cartesian Forces: Max 0.004730544 RMS 0.001460466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 70 Maximum DWI gradient std dev = 0.001804132 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 6.55535 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643002 2.016243 0.070580 2 1 0 2.054644 3.022088 0.039483 3 6 0 0.478832 1.669404 -0.771627 4 1 0 0.613234 1.557686 -1.847197 5 6 0 -0.610365 1.311988 -0.076735 6 1 0 -0.727028 1.586196 0.985019 7 6 0 2.084997 1.040883 0.879231 8 1 0 2.888266 1.167608 1.605570 9 6 0 -1.594981 0.317351 -0.517265 10 6 0 1.568762 -0.360959 0.782809 11 8 0 -1.544980 -0.468325 -1.435157 12 8 0 0.960102 -1.052588 1.560872 13 8 0 -2.570953 0.272970 0.454363 14 8 0 1.970961 -0.814896 -0.455181 15 6 0 -3.560964 -0.779646 0.348140 16 1 0 -3.904605 -0.882153 -0.686496 17 1 0 -3.112011 -1.712442 0.704998 18 1 0 -4.358541 -0.431477 1.013018 19 6 0 1.703281 -2.197399 -0.805834 20 1 0 2.468596 -2.407485 -1.560589 21 1 0 1.800178 -2.847616 0.069102 22 1 0 0.690823 -2.246871 -1.225161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087263 0.000000 3 C 1.478141 2.229538 0.000000 4 H 2.224537 2.789570 1.089677 0.000000 5 C 2.365447 3.168631 1.340511 2.166125 0.000000 6 H 2.576466 3.270095 2.132329 3.133459 1.102779 7 C 1.341866 2.152039 2.387496 3.141111 2.872689 8 H 2.151060 2.566447 3.421730 4.153255 3.884767 9 C 3.703556 4.576607 2.488663 2.860658 1.467255 10 C 2.482714 3.497659 2.779675 3.392811 2.878570 11 O 4.313183 5.226360 3.017610 2.988710 2.426588 12 O 3.479230 4.485045 3.616823 4.306829 3.277093 13 O 4.576430 5.396844 3.571312 4.133609 2.281563 14 O 2.898160 3.869643 2.915190 3.067617 3.366022 15 C 5.913991 6.788483 4.855067 5.263702 3.641632 16 H 6.304745 7.161201 5.072693 5.264116 4.004758 17 H 6.075831 7.039390 5.148928 5.575382 4.002064 18 H 6.549659 7.348729 5.567660 6.070926 4.275050 19 C 4.304243 5.299156 4.056181 4.046393 4.266185 20 H 4.786615 5.675548 4.604632 4.387150 5.051366 21 H 4.866398 5.875292 4.780821 4.948507 4.809812 22 H 4.556284 5.587598 3.948144 3.855853 3.959476 6 7 8 9 10 6 H 0.000000 7 C 2.866363 0.000000 8 H 3.691971 1.090352 0.000000 9 C 2.149458 4.001991 5.032779 0.000000 10 C 3.017110 1.496982 2.180491 3.487057 0.000000 11 O 3.278316 4.561889 5.619249 1.209261 3.824433 12 O 3.184524 2.472376 2.940932 3.567048 1.205902 13 O 2.325128 4.737940 5.650551 1.377880 4.200831 14 O 3.888259 2.288574 3.003075 3.741895 1.378565 15 C 3.746200 5.955943 6.853137 2.411933 5.165106 16 H 4.357030 6.482661 7.456419 2.608029 5.691067 17 H 4.080143 5.883880 6.716326 2.813427 4.872596 18 H 4.154477 6.610969 7.444756 3.246502 5.932190 19 C 4.840366 3.670370 4.306080 4.157616 2.431953 20 H 5.713284 4.241593 4.793951 5.002590 3.238748 21 H 5.185013 3.982192 4.434714 4.678456 2.597382 22 H 4.646246 4.145058 4.949793 3.507314 2.891260 11 12 13 14 15 11 O 0.000000 12 O 3.948795 0.000000 13 O 2.274297 3.930625 0.000000 14 O 3.666375 2.267775 4.758121 0.000000 15 C 2.709476 4.688843 1.448932 5.590059 0.000000 16 H 2.509896 5.361444 2.101070 5.880503 1.095020 17 H 2.929791 4.213078 2.073023 5.290388 1.094996 18 H 3.729751 5.382739 2.000952 6.508856 1.095177 19 C 3.733221 2.732069 5.095085 1.451181 5.572607 20 H 4.459244 3.722206 6.053257 2.001476 6.530597 21 H 4.371944 2.480571 5.384540 2.106179 5.752930 22 H 2.864636 3.043156 4.450796 2.069342 4.765052 16 17 18 19 20 16 H 0.000000 17 H 1.803841 0.000000 18 H 1.815906 1.813721 0.000000 19 C 5.761293 5.069993 6.570569 0.000000 20 H 6.611230 6.062931 7.558958 1.095216 0.000000 21 H 6.080997 5.081592 6.682702 1.094388 1.815597 22 H 4.823959 4.297985 5.813878 1.096974 1.816255 21 22 21 H 0.000000 22 H 1.807395 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3264097 0.6693249 0.5707727 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.1650626123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000221 -0.000183 0.000078 Rot= 1.000000 0.000004 -0.000022 0.000009 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) = -0.206361068077 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.52D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.40D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=4.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.93D-07 Max=7.06D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.67D-07 Max=1.19D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.41D-08 Max=2.85D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.98D-09 Max=2.80D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130717 0.000046482 0.001569824 2 1 -0.000216296 0.000086065 0.000143987 3 6 0.000027416 -0.002016326 0.002400283 4 1 0.000096430 -0.000303672 0.000222673 5 6 -0.000968053 -0.001386564 0.000991740 6 1 -0.000185290 -0.000114069 0.000066167 7 6 0.004381595 0.000312141 -0.000718693 8 1 0.000522746 0.000040574 -0.000262478 9 6 -0.001798684 -0.000000297 -0.000901904 10 6 0.003590799 0.000580913 0.000058178 11 8 -0.003520119 0.001418542 -0.002471100 12 8 0.002574037 0.003564602 0.000742973 13 8 -0.003409521 0.000307419 -0.002127988 14 8 0.003049260 -0.001119551 0.000262556 15 6 -0.001363656 -0.001018916 -0.000475975 16 1 -0.000157926 -0.000165887 -0.000014662 17 1 -0.000002252 -0.000018747 -0.000017507 18 1 -0.000111858 -0.000134967 -0.000011716 19 6 -0.001924462 -0.000095200 0.000419581 20 1 -0.000271058 -0.000187144 -0.000012234 21 1 -0.000253079 -0.000026400 0.000027856 22 1 -0.000190747 0.000231002 0.000108439 ------------------------------------------------------------------- Cartesian Forces: Max 0.004381595 RMS 0.001395374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 70 Maximum DWI gradient std dev = 0.001840191 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 6.73252 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643250 2.016363 0.074215 2 1 0 2.048520 3.024846 0.043415 3 6 0 0.478797 1.664511 -0.765814 4 1 0 0.615768 1.549048 -1.840958 5 6 0 -0.612701 1.308537 -0.074202 6 1 0 -0.732231 1.582668 0.987158 7 6 0 2.095579 1.041610 0.877467 8 1 0 2.903548 1.168948 1.598221 9 6 0 -1.599389 0.317379 -0.519395 10 6 0 1.577591 -0.359529 0.782944 11 8 0 -1.551423 -0.465604 -1.439714 12 8 0 0.964985 -1.046157 1.562299 13 8 0 -2.577228 0.273514 0.450496 14 8 0 1.976696 -0.816982 -0.454633 15 6 0 -3.564356 -0.782103 0.346852 16 1 0 -3.909185 -0.886886 -0.687139 17 1 0 -3.112174 -1.713078 0.704387 18 1 0 -4.361933 -0.435378 1.012505 19 6 0 1.698515 -2.197621 -0.804737 20 1 0 2.460768 -2.413101 -1.561078 21 1 0 1.792680 -2.848476 0.070012 22 1 0 0.684889 -2.240022 -1.222037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087304 0.000000 3 C 1.478309 2.229213 0.000000 4 H 2.223059 2.789556 1.089967 0.000000 5 C 2.369042 3.168856 1.340304 2.165273 0.000000 6 H 2.581563 3.271560 2.132182 3.133126 1.102689 7 C 1.341626 2.151995 2.387962 3.136427 2.883003 8 H 2.151525 2.567655 3.422522 4.148056 3.896215 9 C 3.708588 4.577595 2.488844 2.858401 1.467700 10 C 2.480216 3.496093 2.775380 3.384174 2.883491 11 O 4.319500 5.229006 3.018829 2.986056 2.427632 12 O 3.471811 4.478183 3.606135 4.294089 3.272890 13 O 4.581653 5.397507 3.571215 4.131945 2.281654 14 O 2.901502 3.874642 2.915191 3.061392 3.371577 15 C 5.918184 6.788911 4.855001 5.262529 3.641473 16 H 6.311739 7.164468 5.076436 5.266903 4.007789 17 H 6.076175 7.036871 5.144382 5.569362 3.997964 18 H 6.553903 7.348890 5.568179 6.071054 4.275384 19 C 4.305029 5.302455 4.050345 4.035298 4.262458 20 H 4.791938 5.684682 4.602996 4.379610 5.050505 21 H 4.867136 5.878952 4.774091 4.937119 4.804936 22 H 4.551432 5.583877 3.936494 3.839907 3.948864 6 7 8 9 10 6 H 0.000000 7 C 2.881196 0.000000 8 H 3.709913 1.090190 0.000000 9 C 2.150028 4.016033 5.048357 0.000000 10 C 3.024750 1.496808 2.181531 3.499642 0.000000 11 O 3.279665 4.576205 5.634499 1.209277 3.839556 12 O 3.181517 2.471034 2.943808 3.573331 1.205877 13 O 2.325060 4.754724 5.670800 1.377963 4.215896 14 O 3.895558 2.289757 3.002862 3.752246 1.378457 15 C 3.744738 5.970121 6.870684 2.412538 5.177680 16 H 4.358325 6.498021 7.474132 2.610277 5.704731 17 H 4.075049 5.893976 6.730075 2.812279 4.881819 18 H 4.153057 6.625646 7.463520 3.247308 5.944443 19 C 4.838389 3.671524 4.308143 4.157261 2.431859 20 H 5.714449 4.244395 4.796697 5.002549 3.239074 21 H 5.181831 3.984533 4.439499 4.677197 2.597960 22 H 4.636996 4.143316 4.949482 3.500275 2.890176 11 12 13 14 15 11 O 0.000000 12 O 3.959979 0.000000 13 O 2.274085 3.940165 0.000000 14 O 3.679874 2.268060 4.769346 0.000000 15 C 2.709961 4.697017 1.448962 5.598826 0.000000 16 H 2.510555 5.370556 2.101154 5.890886 1.095000 17 H 2.930752 4.219480 2.072962 5.295555 1.094995 18 H 3.730048 5.389933 2.000888 6.517387 1.095190 19 C 3.737002 2.732544 5.095497 1.451248 5.570248 20 H 4.461519 3.723089 6.053571 2.001535 6.527057 21 H 4.374972 2.482007 5.384021 2.106201 5.748424 22 H 2.863046 3.042416 4.444843 2.069472 4.758468 16 17 18 19 20 16 H 0.000000 17 H 1.803931 0.000000 18 H 1.815938 1.813657 0.000000 19 C 5.760048 5.065073 6.567869 0.000000 20 H 6.608282 6.056405 7.555393 1.095223 0.000000 21 H 6.077201 5.074362 6.677619 1.094379 1.815585 22 H 4.818983 4.290275 5.806920 1.096985 1.816219 21 22 21 H 0.000000 22 H 1.807431 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3282889 0.6670434 0.5692900 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.0139400070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000238 -0.000177 0.000069 Rot= 1.000000 0.000004 -0.000020 0.000010 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) = -0.206913701974 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.43D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.39D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=4.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.95D-07 Max=7.03D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.67D-07 Max=1.20D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.40D-08 Max=2.82D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.95D-09 Max=2.78D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099806 0.000009107 0.001379360 2 1 -0.000202039 0.000075152 0.000122843 3 6 -0.000050352 -0.001891073 0.002244946 4 1 0.000072414 -0.000274600 0.000205783 5 6 -0.000898469 -0.001370779 0.001022527 6 1 -0.000164457 -0.000122714 0.000073100 7 6 0.004061944 0.000332589 -0.000723804 8 1 0.000482185 0.000049256 -0.000249475 9 6 -0.001716372 0.000016485 -0.000807242 10 6 0.003445466 0.000537508 0.000065267 11 8 -0.003338384 0.001485005 -0.002366878 12 8 0.002635544 0.003300424 0.000752863 13 8 -0.003270295 0.000266989 -0.001988910 14 8 0.003041429 -0.001125085 0.000316821 15 6 -0.001342810 -0.000945021 -0.000550818 16 1 -0.000147410 -0.000151172 -0.000024900 17 1 -0.000010896 -0.000018052 -0.000025573 18 1 -0.000113684 -0.000126782 -0.000023410 19 6 -0.001882133 -0.000072795 0.000446258 20 1 -0.000267841 -0.000182139 -0.000008081 21 1 -0.000250080 -0.000024256 0.000029825 22 1 -0.000183567 0.000231956 0.000109499 ------------------------------------------------------------------- Cartesian Forces: Max 0.004061944 RMS 0.001334140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 71 Maximum DWI gradient std dev = 0.001890753 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 6.90970 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643431 2.016398 0.077547 2 1 0 2.042521 3.027394 0.046907 3 6 0 0.478564 1.659707 -0.760120 4 1 0 0.617704 1.540881 -1.834905 5 6 0 -0.614975 1.304970 -0.071481 6 1 0 -0.737061 1.578721 0.989590 7 6 0 2.105867 1.042421 0.875601 8 1 0 2.918346 1.170599 1.590881 9 6 0 -1.603799 0.317452 -0.521387 10 6 0 1.586469 -0.358144 0.783108 11 8 0 -1.557827 -0.462633 -1.444287 12 8 0 0.970213 -1.039923 1.563815 13 8 0 -2.583530 0.274000 0.446715 14 8 0 1.982676 -0.819174 -0.453958 15 6 0 -3.567862 -0.784486 0.345310 16 1 0 -3.913662 -0.891389 -0.688120 17 1 0 -3.112623 -1.713718 0.703498 18 1 0 -4.365545 -0.439208 1.011607 19 6 0 1.693641 -2.197798 -0.803519 20 1 0 2.452698 -2.418832 -1.561475 21 1 0 1.784931 -2.849319 0.071031 22 1 0 0.678873 -2.232836 -1.218749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087348 0.000000 3 C 1.478455 2.228861 0.000000 4 H 2.221644 2.789452 1.090248 0.000000 5 C 2.372496 3.169076 1.340108 2.164444 0.000000 6 H 2.586528 3.273130 2.132085 3.132824 1.102595 7 C 1.341405 2.151945 2.388460 3.132081 2.892901 8 H 2.151968 2.568777 3.423298 4.143196 3.907155 9 C 3.713441 4.578471 2.488952 2.856079 1.468122 10 C 2.477803 3.494545 2.771412 3.376209 2.888360 11 O 4.325462 5.231296 3.019818 2.983218 2.428578 12 O 3.464579 4.471456 3.595886 4.282068 3.268873 13 O 4.586877 5.398275 3.571142 4.130215 2.281805 14 O 2.904832 3.879502 2.915637 3.056145 3.377287 15 C 5.922349 6.789394 4.854855 5.261143 3.641302 16 H 6.318446 7.167513 5.079855 5.269187 4.010683 17 H 6.076646 7.034541 5.139923 5.563385 3.993910 18 H 6.558221 7.349237 5.568650 6.070927 4.275747 19 C 4.305606 5.305430 4.044582 4.024813 4.258518 20 H 4.797142 5.693551 4.601506 4.372790 5.049495 21 H 4.867778 5.882405 4.767465 4.926344 4.799789 22 H 4.546069 5.579556 3.924584 3.824177 3.937809 6 7 8 9 10 6 H 0.000000 7 C 2.895315 0.000000 8 H 3.726945 1.090036 0.000000 9 C 2.150601 4.029737 5.063530 0.000000 10 C 3.031975 1.496633 2.182533 3.512257 0.000000 11 O 3.280936 4.590176 5.649409 1.209294 3.854711 12 O 3.178335 2.469717 2.946585 3.579954 1.205860 13 O 2.325179 4.771253 5.690663 1.378035 4.231035 14 O 3.902653 2.290947 3.002673 3.762881 1.378354 15 C 3.743431 5.984145 6.888011 2.413083 5.190429 16 H 4.359696 6.513031 7.491461 2.612386 5.718418 17 H 4.070049 5.904114 6.743836 2.811146 4.891358 18 H 4.151918 6.640248 7.482120 3.248052 5.956950 19 C 4.835871 3.672655 4.310355 4.156825 2.431707 20 H 5.715149 4.247341 4.799812 5.002420 3.239423 21 H 5.178004 3.986975 4.444583 4.675777 2.598537 22 H 4.627051 4.141246 4.949004 3.492975 2.888881 11 12 13 14 15 11 O 0.000000 12 O 3.971514 0.000000 13 O 2.273892 3.950113 0.000000 14 O 3.693647 2.268307 4.780845 0.000000 15 C 2.710441 4.705754 1.448994 5.607896 0.000000 16 H 2.511092 5.380103 2.101246 5.901428 1.094981 17 H 2.931823 4.226546 2.072897 5.301131 1.094994 18 H 3.730315 5.397787 2.000837 6.526267 1.095202 19 C 3.740779 2.732818 5.095789 1.451323 5.567825 20 H 4.463715 3.723787 6.053740 2.001605 6.523347 21 H 4.377954 2.483159 5.383281 2.106230 5.743792 22 H 2.861347 3.041477 4.438611 2.069601 4.751710 16 17 18 19 20 16 H 0.000000 17 H 1.804020 0.000000 18 H 1.815967 1.813593 0.000000 19 C 5.758635 5.060199 6.565140 0.000000 20 H 6.605026 6.049801 7.551695 1.095226 0.000000 21 H 6.073200 5.067114 6.672456 1.094372 1.815574 22 H 4.813774 4.282518 5.799805 1.096995 1.816181 21 22 21 H 0.000000 22 H 1.807470 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3301773 0.6647579 0.5677983 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.8626342982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000254 -0.000169 0.000059 Rot= 1.000000 0.000005 -0.000019 0.000011 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) = -0.207441032848 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to 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=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.29D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.39D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.38D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.36D-06 Max=4.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.97D-07 Max=7.00D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.67D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.39D-08 Max=2.79D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.92D-09 Max=2.77D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070395 -0.000023351 0.001204901 2 1 -0.000188838 0.000065434 0.000103674 3 6 -0.000121243 -0.001769127 0.002097111 4 1 0.000050750 -0.000247141 0.000189683 5 6 -0.000836726 -0.001349442 0.001043867 6 1 -0.000145435 -0.000130045 0.000078928 7 6 0.003768814 0.000347963 -0.000730820 8 1 0.000445673 0.000056472 -0.000238354 9 6 -0.001638907 0.000032404 -0.000719778 10 6 0.003306017 0.000495933 0.000073473 11 8 -0.003165703 0.001540030 -0.002263016 12 8 0.002685724 0.003049742 0.000764211 13 8 -0.003131777 0.000223502 -0.001852092 14 8 0.003019052 -0.001127976 0.000364567 15 6 -0.001326075 -0.000873087 -0.000622258 16 1 -0.000137589 -0.000136704 -0.000034804 17 1 -0.000019903 -0.000017650 -0.000033224 18 1 -0.000115653 -0.000118536 -0.000034664 19 6 -0.001833163 -0.000051536 0.000470707 20 1 -0.000263589 -0.000176628 -0.000003900 21 1 -0.000246150 -0.000021937 0.000031741 22 1 -0.000175675 0.000231679 0.000110046 ------------------------------------------------------------------- Cartesian Forces: Max 0.003768814 RMS 0.001276544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 71 Maximum DWI gradient std dev = 0.001954567 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 7.08687 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643544 2.016350 0.080578 2 1 0 2.036647 3.029742 0.049970 3 6 0 0.478133 1.655008 -0.754555 4 1 0 0.619055 1.533205 -1.829050 5 6 0 -0.617192 1.301302 -0.068585 6 1 0 -0.741522 1.574370 0.992301 7 6 0 2.115866 1.043308 0.873625 8 1 0 2.932693 1.172542 1.583522 9 6 0 -1.608210 0.317571 -0.523239 10 6 0 1.595386 -0.356807 0.783304 11 8 0 -1.564184 -0.459423 -1.448863 12 8 0 0.975780 -1.033897 1.565424 13 8 0 -2.589844 0.274417 0.443036 14 8 0 1.988877 -0.821469 -0.453159 15 6 0 -3.571490 -0.786786 0.343504 16 1 0 -3.918035 -0.895634 -0.689456 17 1 0 -3.113396 -1.714370 0.702319 18 1 0 -4.369390 -0.442947 1.010305 19 6 0 1.688682 -2.197929 -0.802180 20 1 0 2.444421 -2.424657 -1.561769 21 1 0 1.776962 -2.850133 0.072166 22 1 0 0.672811 -2.225346 -1.215308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087397 0.000000 3 C 1.478580 2.228479 0.000000 4 H 2.220290 2.789248 1.090520 0.000000 5 C 2.375809 3.169293 1.339925 2.163637 0.000000 6 H 2.591355 3.274801 2.132033 3.132552 1.102498 7 C 1.341202 2.151885 2.388999 3.128082 2.902400 8 H 2.152384 2.569801 3.424068 4.138677 3.917616 9 C 3.718111 4.579238 2.488990 2.853703 1.468522 10 C 2.475483 3.493023 2.767791 3.368941 2.893189 11 O 4.331069 5.233236 3.020586 2.980208 2.429427 12 O 3.457554 4.464886 3.586107 4.270799 3.265073 13 O 4.592089 5.399143 3.571098 4.128433 2.282018 14 O 2.908152 3.884231 2.916526 3.051882 3.383142 15 C 5.926490 6.789938 4.854641 5.259565 3.641128 16 H 6.324853 7.170326 5.082943 5.270970 4.013425 17 H 6.077278 7.032432 5.135589 5.557496 3.989938 18 H 6.562615 7.349771 5.569078 6.070560 4.276144 19 C 4.305978 5.308087 4.038913 4.014963 4.254390 20 H 4.802213 5.702144 4.600168 4.366700 5.048350 21 H 4.868319 5.885649 4.760958 4.916201 4.794393 22 H 4.540223 5.574669 3.912459 3.808711 3.926363 6 7 8 9 10 6 H 0.000000 7 C 2.908741 0.000000 8 H 3.743108 1.089890 0.000000 9 C 2.151175 4.043101 5.078308 0.000000 10 C 3.038792 1.496456 2.183494 3.524892 0.000000 11 O 3.282128 4.603794 5.663971 1.209313 3.869881 12 O 3.175004 2.468433 2.949272 3.586918 1.205850 13 O 2.325482 4.787516 5.710145 1.378098 4.246219 14 O 3.909536 2.292133 3.002489 3.773772 1.378255 15 C 3.742287 5.998024 6.905143 2.413569 5.203356 16 H 4.361131 6.527686 7.508412 2.614343 5.732117 17 H 4.065179 5.914331 6.757660 2.810046 4.901241 18 H 4.151063 6.654786 7.500586 3.248732 5.969715 19 C 4.832834 3.673748 4.312680 4.156326 2.431500 20 H 5.715392 4.250396 4.803239 5.002217 3.239788 21 H 5.173551 3.989495 4.449924 4.674211 2.599108 22 H 4.616461 4.138858 4.948349 3.485461 2.887392 11 12 13 14 15 11 O 0.000000 12 O 3.983386 0.000000 13 O 2.273715 3.960444 0.000000 14 O 3.707660 2.268517 4.792579 0.000000 15 C 2.710909 4.715063 1.449029 5.617255 0.000000 16 H 2.511493 5.390086 2.101345 5.912102 1.094965 17 H 2.933008 4.234307 2.072826 5.307126 1.094993 18 H 3.730544 5.406313 2.000797 6.535485 1.095213 19 C 3.744562 2.732901 5.095964 1.451404 5.565369 20 H 4.465849 3.724306 6.053764 2.001686 6.519499 21 H 4.380900 2.484034 5.382319 2.106265 5.739074 22 H 2.859576 3.040364 4.432137 2.069727 4.744833 16 17 18 19 20 16 H 0.000000 17 H 1.804110 0.000000 18 H 1.815994 1.813530 0.000000 19 C 5.757079 5.055423 6.562416 0.000000 20 H 6.601492 6.043172 7.547897 1.095227 0.000000 21 H 6.069031 5.059907 6.667256 1.094369 1.815564 22 H 4.808380 4.274781 5.792589 1.097006 1.816139 21 22 21 H 0.000000 22 H 1.807512 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3320707 0.6624692 0.5662978 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.7109930256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000269 -0.000162 0.000048 Rot= 1.000000 0.000005 -0.000017 0.000012 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) = -0.207944743210 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9947 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=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.28D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.36D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.36D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.36D-06 Max=4.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.99D-07 Max=6.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.38D-08 Max=2.76D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.90D-09 Max=2.75D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042964 -0.000051212 0.001045696 2 1 -0.000176562 0.000056800 0.000086355 3 6 -0.000185263 -0.001651165 0.001957317 4 1 0.000031295 -0.000221337 0.000174469 5 6 -0.000781629 -0.001323851 0.001057243 6 1 -0.000128133 -0.000136172 0.000083735 7 6 0.003499753 0.000358911 -0.000738955 8 1 0.000412693 0.000062365 -0.000228772 9 6 -0.001565701 0.000047022 -0.000639066 10 6 0.003172030 0.000456467 0.000081936 11 8 -0.003002443 0.001584440 -0.002160329 12 8 0.002725635 0.002813639 0.000776856 13 8 -0.002994524 0.000177895 -0.001718357 14 8 0.002982953 -0.001128236 0.000405354 15 6 -0.001312922 -0.000803132 -0.000690045 16 1 -0.000128449 -0.000122534 -0.000044315 17 1 -0.000029149 -0.000017490 -0.000040445 18 1 -0.000117708 -0.000110263 -0.000045434 19 6 -0.001777998 -0.000032065 0.000492803 20 1 -0.000258330 -0.000170738 0.000000275 21 1 -0.000241334 -0.000019499 0.000033606 22 1 -0.000167179 0.000230157 0.000110073 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499753 RMS 0.001222361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 71 Maximum DWI gradient std dev = 0.002029380 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 7.26404 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643587 2.016225 0.083314 2 1 0 2.030901 3.031899 0.052612 3 6 0 0.477507 1.650425 -0.749125 4 1 0 0.619834 1.526035 -1.823405 5 6 0 -0.619357 1.297546 -0.065528 6 1 0 -0.745621 1.569629 0.995278 7 6 0 2.125582 1.044263 0.871534 8 1 0 2.946613 1.174754 1.576121 9 6 0 -1.612618 0.317737 -0.524952 10 6 0 1.604332 -0.355523 0.783536 11 8 0 -1.570491 -0.455981 -1.453430 12 8 0 0.981679 -1.028087 1.567134 13 8 0 -2.596154 0.274752 0.439473 14 8 0 1.995271 -0.823865 -0.452242 15 6 0 -3.575251 -0.788993 0.341427 16 1 0 -3.922304 -0.899594 -0.691163 17 1 0 -3.114527 -1.715038 0.700842 18 1 0 -4.373479 -0.446575 1.008582 19 6 0 1.683663 -2.198015 -0.800718 20 1 0 2.435976 -2.430552 -1.561947 21 1 0 1.768808 -2.850911 0.073420 22 1 0 0.666740 -2.217587 -1.211726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087450 0.000000 3 C 1.478684 2.228068 0.000000 4 H 2.218994 2.788938 1.090783 0.000000 5 C 2.378985 3.169512 1.339753 2.162853 0.000000 6 H 2.596043 3.276572 2.132021 3.132306 1.102398 7 C 1.341015 2.151811 2.389586 3.124432 2.911517 8 H 2.152772 2.570719 3.424839 4.134499 3.927625 9 C 3.722596 4.579900 2.488962 2.851281 1.468899 10 C 2.473265 3.491538 2.764527 3.362386 2.897989 11 O 4.336321 5.234834 3.021140 2.977044 2.430182 12 O 3.450751 4.458489 3.576824 4.260308 3.261514 13 O 4.597280 5.400107 3.571083 4.126609 2.282293 14 O 2.911462 3.888838 2.917851 3.048597 3.389132 15 C 5.930611 6.790550 4.854370 5.257812 3.640957 16 H 6.330952 7.172899 5.085694 5.272253 4.016005 17 H 6.078101 7.030579 5.131418 5.551741 3.986083 18 H 6.567084 7.350493 5.569471 6.069968 4.276576 19 C 4.306151 5.310437 4.033356 4.005767 4.250100 20 H 4.807140 5.710451 4.598984 4.361343 5.047083 21 H 4.868757 5.888682 4.754583 4.906704 4.788772 22 H 4.533931 5.569254 3.900170 3.793555 3.914586 6 7 8 9 10 6 H 0.000000 7 C 2.921494 0.000000 8 H 3.758443 1.089754 0.000000 9 C 2.151748 4.056126 5.092698 0.000000 10 C 3.045212 1.496278 2.184413 3.537539 0.000000 11 O 3.283242 4.617050 5.678178 1.209333 3.885049 12 O 3.171547 2.467187 2.951873 3.594223 1.205846 13 O 2.325962 4.803501 5.729245 1.378153 4.261421 14 O 3.916199 2.293309 3.002298 3.784891 1.378160 15 C 3.741314 6.011767 6.922102 2.413999 5.216458 16 H 4.362620 6.541982 7.524993 2.616136 5.745820 17 H 4.060474 5.924662 6.771590 2.808999 4.911491 18 H 4.150495 6.669272 7.518947 3.249347 5.982738 19 C 4.829302 3.674790 4.315087 4.155782 2.431240 20 H 5.715191 4.253530 4.806918 5.001956 3.240165 21 H 5.168496 3.992074 4.455482 4.672517 2.599669 22 H 4.605284 4.136165 4.947514 3.477787 2.885729 11 12 13 14 15 11 O 0.000000 12 O 3.995583 0.000000 13 O 2.273552 3.971133 0.000000 14 O 3.721877 2.268691 4.804508 0.000000 15 C 2.711360 4.724948 1.449068 5.626885 0.000000 16 H 2.511746 5.400506 2.101451 5.922880 1.094951 17 H 2.934308 4.242790 2.072749 5.313551 1.094991 18 H 3.730729 5.415520 2.000770 6.545024 1.095224 19 C 3.748364 2.732807 5.096027 1.451489 5.562914 20 H 4.467939 3.724652 6.053650 2.001776 6.515550 21 H 4.383820 2.484641 5.381139 2.106306 5.734309 22 H 2.857775 3.039106 4.425460 2.069848 4.737896 16 17 18 19 20 16 H 0.000000 17 H 1.804198 0.000000 18 H 1.816017 1.813468 0.000000 19 C 5.755412 5.050800 6.559732 0.000000 20 H 6.597713 6.036576 7.544035 1.095225 0.000000 21 H 6.064732 5.052803 6.662061 1.094368 1.815555 22 H 4.802855 4.267137 5.785332 1.097016 1.816095 21 22 21 H 0.000000 22 H 1.807555 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3339654 0.6601779 0.5647888 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.5588762062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000283 -0.000153 0.000037 Rot= 1.000000 0.000005 -0.000015 0.000013 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) = -0.208426384714 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9947 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=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.27D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.33D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.35D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.96D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.37D-06 Max=4.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.01D-07 Max=6.94D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.37D-08 Max=2.73D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.87D-09 Max=2.73D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017790 -0.000074814 0.000900964 2 1 -0.000165120 0.000049147 0.000070765 3 6 -0.000242521 -0.001537793 0.001825858 4 1 0.000013906 -0.000197215 0.000160204 5 6 -0.000732108 -0.001295202 0.001063956 6 1 -0.000112438 -0.000141214 0.000087606 7 6 0.003252595 0.000366031 -0.000747545 8 1 0.000382812 0.000067073 -0.000220440 9 6 -0.001496269 0.000060020 -0.000564681 10 6 0.003043144 0.000419316 0.000090028 11 8 -0.002848767 0.001619120 -0.002059529 12 8 0.002756242 0.002592728 0.000790545 13 8 -0.002859060 0.000131014 -0.001588389 14 8 0.002934021 -0.001125771 0.000438961 15 6 -0.001302825 -0.000735162 -0.000753975 16 1 -0.000119972 -0.000108707 -0.000053378 17 1 -0.000038521 -0.000017522 -0.000047232 18 1 -0.000119792 -0.000101994 -0.000055682 19 6 -0.001717142 -0.000014875 0.000512527 20 1 -0.000252102 -0.000164586 0.000004419 21 1 -0.000235682 -0.000016990 0.000035430 22 1 -0.000158192 0.000227397 0.000109587 ------------------------------------------------------------------- Cartesian Forces: Max 0.003252595 RMS 0.001171369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.002112302 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 7.44122 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643560 2.016030 0.085759 2 1 0 2.025283 3.033873 0.054846 3 6 0 0.476689 1.645969 -0.743835 4 1 0 0.620057 1.519378 -1.817977 5 6 0 -0.621476 1.293712 -0.062324 6 1 0 -0.749368 1.564514 0.998510 7 6 0 2.135023 1.045281 0.869321 8 1 0 2.960132 1.177215 1.568660 9 6 0 -1.617020 0.317947 -0.526525 10 6 0 1.613296 -0.354291 0.783804 11 8 0 -1.576744 -0.452319 -1.457980 12 8 0 0.987903 -1.022495 1.568951 13 8 0 -2.602445 0.274995 0.436039 14 8 0 2.001828 -0.826356 -0.451217 15 6 0 -3.579154 -0.791099 0.339070 16 1 0 -3.926467 -0.903242 -0.693253 17 1 0 -3.116048 -1.715729 0.699059 18 1 0 -4.377823 -0.450069 1.006425 19 6 0 1.678610 -2.198057 -0.799134 20 1 0 2.427404 -2.436499 -1.561998 21 1 0 1.760504 -2.851644 0.074801 22 1 0 0.660699 -2.209603 -1.208019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087508 0.000000 3 C 1.478770 2.227626 0.000000 4 H 2.217754 2.788517 1.091036 0.000000 5 C 2.382029 3.169736 1.339592 2.162093 0.000000 6 H 2.600593 3.278446 2.132045 3.132085 1.102297 7 C 1.340842 2.151723 2.390224 3.121131 2.920268 8 H 2.153129 2.571527 3.425617 4.130658 3.937206 9 C 3.726897 4.580461 2.488872 2.848823 1.469254 10 C 2.471154 3.490096 2.761629 3.356549 2.902767 11 O 4.341225 5.236104 3.021490 2.973738 2.430847 12 O 3.444180 4.452280 3.568055 4.250612 3.258216 13 O 4.602440 5.401165 3.571097 4.124753 2.282627 14 O 2.914765 3.893331 2.919600 3.046275 3.395240 15 C 5.934718 6.791238 4.854054 5.255903 3.640798 16 H 6.336735 7.175226 5.088105 5.273041 4.018413 17 H 6.079147 7.029013 5.127447 5.546157 3.982378 18 H 6.571630 7.351403 5.569836 6.069165 4.277048 19 C 4.306134 5.312491 4.027929 3.997236 4.245673 20 H 4.811915 5.718466 4.597958 4.356717 5.045708 21 H 4.869090 5.891504 4.748354 4.897862 4.782950 22 H 4.527234 5.563359 3.887770 3.778755 3.902538 6 7 8 9 10 6 H 0.000000 7 C 2.933599 0.000000 8 H 3.772991 1.089627 0.000000 9 C 2.152320 4.068812 5.106708 0.000000 10 C 3.051245 1.496099 2.185286 3.550185 0.000000 11 O 3.284282 4.629941 5.692027 1.209355 3.900200 12 O 3.167985 2.465981 2.954388 3.601865 1.205848 13 O 2.326613 4.819199 5.747964 1.378200 4.276613 14 O 3.922633 2.294469 3.002090 3.796204 1.378070 15 C 3.740516 6.025386 6.938905 2.414375 5.229735 16 H 4.364154 6.555916 7.541206 2.617756 5.759516 17 H 4.055964 5.935142 6.785668 2.808021 4.922133 18 H 4.150216 6.683714 7.537224 3.249895 5.996019 19 C 4.825303 3.675772 4.317547 4.155211 2.430932 20 H 5.714559 4.256711 4.810794 5.001654 3.240547 21 H 5.162862 3.994690 4.461213 4.670714 2.600216 22 H 4.593584 4.133188 4.946501 3.470006 2.883918 11 12 13 14 15 11 O 0.000000 12 O 4.008095 0.000000 13 O 2.273401 3.982156 0.000000 14 O 3.736262 2.268830 4.816589 0.000000 15 C 2.711789 4.735415 1.449110 5.636768 0.000000 16 H 2.511839 5.411360 2.101566 5.933732 1.094940 17 H 2.935724 4.252023 2.072668 5.320411 1.094989 18 H 3.730863 5.425414 2.000756 6.554865 1.095234 19 C 3.752201 2.732554 5.095986 1.451578 5.560497 20 H 4.470010 3.724837 6.053407 2.001876 6.511539 21 H 4.386730 2.484992 5.379748 2.106352 5.729540 22 H 2.855990 3.037738 4.418626 2.069963 4.730960 16 17 18 19 20 16 H 0.000000 17 H 1.804286 0.000000 18 H 1.816038 1.813407 0.000000 19 C 5.753664 5.046382 6.557125 0.000000 20 H 6.593730 6.030070 7.540147 1.095220 0.000000 21 H 6.060348 5.045866 6.656917 1.094369 1.815547 22 H 4.797254 4.259656 5.778098 1.097025 1.816048 21 22 21 H 0.000000 22 H 1.807599 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3358577 0.6578847 0.5632719 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.4061607344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000296 -0.000144 0.000024 Rot= 1.000000 0.000005 -0.000013 0.000013 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) = -0.208887385618 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9947 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=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.25D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.34D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=4.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.02D-07 Max=6.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.36D-08 Max=2.71D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.84D-09 Max=2.71D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004992 -0.000094506 0.000769901 2 1 -0.000154443 0.000042384 0.000056786 3 6 -0.000293199 -0.001429532 0.001702833 4 1 -0.000001557 -0.000174775 0.000146927 5 6 -0.000687227 -0.001264560 0.001065130 6 1 -0.000098229 -0.000145295 0.000090625 7 6 0.003025414 0.000369874 -0.000756045 8 1 0.000355658 0.000070725 -0.000213117 9 6 -0.001430218 0.000071182 -0.000496219 10 6 0.002919062 0.000384617 0.000097314 11 8 -0.002704679 0.001644988 -0.001961224 12 8 0.002778422 0.002387218 0.000804961 13 8 -0.002725870 0.000083614 -0.001462741 14 8 0.002873218 -0.001120425 0.000465358 15 6 -0.001295275 -0.000669165 -0.000813880 16 1 -0.000112134 -0.000095260 -0.000061945 17 1 -0.000047913 -0.000017697 -0.000053585 18 1 -0.000121851 -0.000093760 -0.000065373 19 6 -0.001651147 -0.000000324 0.000529950 20 1 -0.000244954 -0.000158278 0.000008513 21 1 -0.000229252 -0.000014452 0.000037224 22 1 -0.000148834 0.000223427 0.000108606 ------------------------------------------------------------------- Cartesian Forces: Max 0.003025414 RMS 0.001123346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.002199941 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 7.61839 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643466 2.015769 0.087923 2 1 0 2.019796 3.035676 0.056688 3 6 0 0.475685 1.641648 -0.738686 4 1 0 0.619743 1.513237 -1.812768 5 6 0 -0.623551 1.289810 -0.058984 6 1 0 -0.752773 1.559042 1.001980 7 6 0 2.144194 1.046353 0.866984 8 1 0 2.973270 1.179903 1.561122 9 6 0 -1.621413 0.318200 -0.527960 10 6 0 1.622270 -0.353113 0.784106 11 8 0 -1.582944 -0.448447 -1.462502 12 8 0 0.994443 -1.017122 1.570880 13 8 0 -2.608702 0.275137 0.432745 14 8 0 2.008517 -0.828939 -0.450092 15 6 0 -3.583206 -0.793093 0.336428 16 1 0 -3.930528 -0.906556 -0.695738 17 1 0 -3.117990 -1.716446 0.696964 18 1 0 -4.382430 -0.453410 1.003822 19 6 0 1.673551 -2.198062 -0.797430 20 1 0 2.418751 -2.442478 -1.561910 21 1 0 1.752090 -2.852323 0.076313 22 1 0 0.654723 -2.201438 -1.204201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087571 0.000000 3 C 1.478838 2.227153 0.000000 4 H 2.216568 2.787980 1.091281 0.000000 5 C 2.384945 3.169971 1.339442 2.161355 0.000000 6 H 2.605007 3.280422 2.132100 3.131885 1.102193 7 C 1.340683 2.151618 2.390915 3.118172 2.928669 8 H 2.153454 2.572222 3.426405 4.127145 3.946384 9 C 3.731017 4.580927 2.488723 2.846335 1.469589 10 C 2.469154 3.488704 2.759098 3.351429 2.907526 11 O 4.345791 5.237059 3.021649 2.970307 2.431426 12 O 3.437850 4.446268 3.559812 4.241720 3.255195 13 O 4.607562 5.402313 3.571140 4.122872 2.283020 14 O 2.918062 3.897718 2.921756 3.044892 3.401447 15 C 5.938818 6.792007 4.853703 5.253854 3.640658 16 H 6.342201 7.177304 5.090177 5.273340 4.020643 17 H 6.080446 7.027764 5.123708 5.540781 3.978851 18 H 6.576255 7.352502 5.570178 6.068164 4.277562 19 C 4.305941 5.314266 4.022649 3.989381 4.241135 20 H 4.816532 5.726185 4.597096 4.352820 5.044240 21 H 4.869317 5.894115 4.742279 4.889678 4.776949 22 H 4.520180 5.557034 3.875315 3.764357 3.890285 6 7 8 9 10 6 H 0.000000 7 C 2.945080 0.000000 8 H 3.786790 1.089509 0.000000 9 C 2.152891 4.081161 5.120342 0.000000 10 C 3.056900 1.495921 2.186113 3.562816 0.000000 11 O 3.285250 4.642466 5.705516 1.209378 3.915320 12 O 3.164338 2.464818 2.956817 3.609836 1.205855 13 O 2.327426 4.834600 5.766302 1.378240 4.291768 14 O 3.928828 2.295608 3.001862 3.807674 1.377985 15 C 3.739899 6.038888 6.955571 2.414699 5.243184 16 H 4.365724 6.569490 7.557059 2.619196 5.773197 17 H 4.051680 5.945801 6.799930 2.807128 4.933187 18 H 4.150225 6.698122 7.555436 3.250377 6.009555 19 C 4.820867 3.676684 4.320033 4.154633 2.430581 20 H 5.713515 4.259912 4.814817 5.001332 3.240929 21 H 5.156679 3.997322 4.467078 4.668820 2.600745 22 H 4.581429 4.129949 4.945315 3.462178 2.881982 11 12 13 14 15 11 O 0.000000 12 O 4.020911 0.000000 13 O 2.273260 3.993487 0.000000 14 O 3.750778 2.268939 4.828777 0.000000 15 C 2.712191 4.746466 1.449155 5.646881 0.000000 16 H 2.511760 5.422649 2.101689 5.944629 1.094931 17 H 2.937257 4.262029 2.072581 5.327708 1.094986 18 H 3.730938 5.436000 2.000755 6.564989 1.095243 19 C 3.756093 2.732160 5.095854 1.451669 5.558153 20 H 4.472092 3.724871 6.053045 2.001984 6.507507 21 H 4.389650 2.485100 5.378155 2.106405 5.724812 22 H 2.854269 3.036295 4.411684 2.070070 4.724090 16 17 18 19 20 16 H 0.000000 17 H 1.804372 0.000000 18 H 1.816056 1.813348 0.000000 19 C 5.751871 5.042224 6.554633 0.000000 20 H 6.589586 6.023714 7.536274 1.095213 0.000000 21 H 6.055924 5.039156 6.651871 1.094373 1.815540 22 H 4.791636 4.252412 5.770951 1.097034 1.815998 21 22 21 H 0.000000 22 H 1.807645 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3377443 0.6555901 0.5617475 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.2527432478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000308 -0.000135 0.000012 Rot= 1.000000 0.000005 -0.000011 0.000014 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) = -0.209329058795 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9947 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=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.24D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.33D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=4.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.03D-07 Max=6.88D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.25D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.35D-08 Max=2.68D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.82D-09 Max=2.69D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025360 -0.000110645 0.000651679 2 1 -0.000144478 0.000036424 0.000044303 3 6 -0.000337548 -0.001326783 0.001588172 4 1 -0.000015233 -0.000154003 0.000134650 5 6 -0.000646180 -0.001232855 0.001061736 6 1 -0.000085384 -0.000148532 0.000092875 7 6 0.002816489 0.000370943 -0.000764013 8 1 0.000330918 0.000073443 -0.000206599 9 6 -0.001367226 0.000080380 -0.000433292 10 6 0.002799523 0.000352439 0.000103520 11 8 -0.002570052 0.001662963 -0.001865917 12 8 0.002792981 0.002196980 0.000819753 13 8 -0.002595402 0.000036339 -0.001341861 14 8 0.002801589 -0.001112010 0.000484683 15 6 -0.001289786 -0.000605120 -0.000869627 16 1 -0.000104905 -0.000082223 -0.000069974 17 1 -0.000057232 -0.000017965 -0.000059511 18 1 -0.000123836 -0.000085590 -0.000074482 19 6 -0.001580605 0.000011353 0.000545202 20 1 -0.000236945 -0.000151912 0.000012543 21 1 -0.000222108 -0.000011920 0.000039004 22 1 -0.000139221 0.000218294 0.000107157 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816489 RMS 0.001078081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 73 Maximum DWI gradient std dev = 0.002288661 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 7.79557 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643305 2.015448 0.089815 2 1 0 2.014440 3.037318 0.058152 3 6 0 0.474502 1.637469 -0.733678 4 1 0 0.618914 1.507612 -1.807778 5 6 0 -0.625584 1.285845 -0.055520 6 1 0 -0.755849 1.553226 1.005677 7 6 0 2.153103 1.047474 0.864520 8 1 0 2.986046 1.182797 1.553496 9 6 0 -1.625793 0.318492 -0.529257 10 6 0 1.631242 -0.351988 0.784442 11 8 0 -1.589090 -0.444375 -1.466990 12 8 0 1.001292 -1.011966 1.572926 13 8 0 -2.614911 0.275169 0.429600 14 8 0 2.015305 -0.831605 -0.448880 15 6 0 -3.587417 -0.794966 0.333499 16 1 0 -3.934489 -0.909512 -0.698625 17 1 0 -3.120379 -1.717194 0.694551 18 1 0 -4.387307 -0.456577 1.000764 19 6 0 1.668512 -2.198034 -0.795606 20 1 0 2.410062 -2.448473 -1.561671 21 1 0 1.743605 -2.852942 0.077963 22 1 0 0.648851 -2.193143 -1.200290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087640 0.000000 3 C 1.478888 2.226652 0.000000 4 H 2.215431 2.787326 1.091517 0.000000 5 C 2.387740 3.170222 1.339301 2.160641 0.000000 6 H 2.609289 3.282503 2.132185 3.131706 1.102089 7 C 1.340536 2.151496 2.391659 3.115548 2.936732 8 H 2.153746 2.572804 3.427207 4.123952 3.955177 9 C 3.734959 4.581305 2.488519 2.843824 1.469903 10 C 2.467267 3.487367 2.756932 3.347017 2.912267 11 O 4.350030 5.237717 3.021628 2.966762 2.431924 12 O 3.431769 4.440462 3.552103 4.233633 3.252460 13 O 4.612638 5.403547 3.571211 4.120971 2.283468 14 O 2.921351 3.902005 2.924296 3.044413 3.407730 15 C 5.942917 6.792865 4.853328 5.251681 3.640544 16 H 6.347347 7.179132 5.091909 5.273158 4.022689 17 H 6.082024 7.026859 5.120231 5.535643 3.975531 18 H 6.580959 7.353787 5.570503 6.066976 4.278122 19 C 4.305583 5.315777 4.017534 3.982206 4.236510 20 H 4.820987 5.733607 4.596400 4.349643 5.042695 21 H 4.869438 5.896516 4.736367 4.882149 4.770789 22 H 4.512821 5.550336 3.862863 3.750403 3.877891 6 7 8 9 10 6 H 0.000000 7 C 2.955961 0.000000 8 H 3.799881 1.089401 0.000000 9 C 2.153461 4.093175 5.133609 0.000000 10 C 3.062187 1.495742 2.186893 3.575420 0.000000 11 O 3.286151 4.654628 5.718645 1.209404 3.930398 12 O 3.160621 2.463696 2.959157 3.618130 1.205867 13 O 2.328391 4.849697 5.784258 1.378273 4.306861 14 O 3.934774 2.296725 3.001610 3.819264 1.377904 15 C 3.739466 6.052283 6.972112 2.414975 5.256803 16 H 4.367319 6.582704 7.572556 2.620450 5.786854 17 H 4.047648 5.956667 6.814408 2.806334 4.944671 18 H 4.150521 6.712502 7.573598 3.250793 6.023343 19 C 4.816025 3.677523 4.322522 4.154069 2.430191 20 H 5.712081 4.263107 4.818936 5.001010 3.241305 21 H 5.149975 3.999951 4.473035 4.666857 2.601252 22 H 4.568889 4.126477 4.943964 3.454359 2.879949 11 12 13 14 15 11 O 0.000000 12 O 4.034022 0.000000 13 O 2.273127 4.005101 0.000000 14 O 3.765390 2.269020 4.841030 0.000000 15 C 2.712560 4.758100 1.449204 5.657203 0.000000 16 H 2.511500 5.434369 2.101820 5.955542 1.094924 17 H 2.938907 4.272828 2.072488 5.335443 1.094982 18 H 3.730948 5.447276 2.000767 6.575374 1.095250 19 C 3.760060 2.731645 5.095643 1.451762 5.555921 20 H 4.474214 3.724767 6.052581 2.002099 6.503499 21 H 4.392600 2.484982 5.376373 2.106463 5.720171 22 H 2.852665 3.034818 4.404684 2.070168 4.717348 16 17 18 19 20 16 H 0.000000 17 H 1.804457 0.000000 18 H 1.816072 1.813291 0.000000 19 C 5.750070 5.038378 6.552294 0.000000 20 H 6.585330 6.017565 7.532459 1.095204 0.000000 21 H 6.051509 5.032737 6.646969 1.094379 1.815533 22 H 4.786061 4.245474 5.763955 1.097042 1.815944 21 22 21 H 0.000000 22 H 1.807692 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3396224 0.6532949 0.5602160 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.0985417436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000319 -0.000126 -0.000001 Rot= 1.000000 0.000005 -0.000008 0.000015 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) = -0.209752610569 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9947 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=1.52D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.22D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.31D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.39D-06 Max=4.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.04D-07 Max=6.85D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.25D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.34D-08 Max=2.66D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.80D-09 Max=2.67D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043364 -0.000123602 0.000545449 2 1 -0.000135186 0.000031187 0.000033206 3 6 -0.000375883 -0.001229830 0.001481693 4 1 -0.000027258 -0.000134855 0.000123365 5 6 -0.000608270 -0.001200857 0.001054589 6 1 -0.000073775 -0.000151048 0.000094440 7 6 0.002624250 0.000369672 -0.000771092 8 1 0.000308325 0.000075337 -0.000200728 9 6 -0.001307067 0.000087572 -0.000375558 10 6 0.002684319 0.000322819 0.000108499 11 8 -0.002444642 0.001673941 -0.001774007 12 8 0.002800670 0.002021611 0.000834553 13 8 -0.002468044 -0.000010272 -0.001226091 14 8 0.002720248 -0.001100349 0.000497220 15 6 -0.001285905 -0.000543001 -0.000921117 16 1 -0.000098256 -0.000069619 -0.000077431 17 1 -0.000066398 -0.000018283 -0.000065021 18 1 -0.000125702 -0.000077508 -0.000082987 19 6 -0.001506131 0.000020022 0.000558462 20 1 -0.000228144 -0.000145576 0.000016498 21 1 -0.000214317 -0.000009423 0.000040785 22 1 -0.000129468 0.000212064 0.000105273 ------------------------------------------------------------------- Cartesian Forces: Max 0.002800670 RMS 0.001035375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 73 Maximum DWI gradient std dev = 0.002374675 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 7.97274 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643082 2.015075 0.091446 2 1 0 2.009215 3.038808 0.059257 3 6 0 0.473148 1.633434 -0.728809 4 1 0 0.617593 1.502498 -1.803006 5 6 0 -0.627577 1.281823 -0.051941 6 1 0 -0.758604 1.547082 1.009584 7 6 0 2.161756 1.048637 0.861930 8 1 0 2.998478 1.185875 1.545774 9 6 0 -1.630156 0.318819 -0.530419 10 6 0 1.640203 -0.350915 0.784808 11 8 0 -1.595185 -0.440115 -1.471439 12 8 0 1.008439 -1.007022 1.575094 13 8 0 -2.621059 0.275085 0.426612 14 8 0 2.022158 -0.834348 -0.447593 15 6 0 -3.591791 -0.796710 0.330279 16 1 0 -3.938355 -0.912090 -0.701919 17 1 0 -3.123240 -1.717974 0.691818 18 1 0 -4.392458 -0.459551 0.997246 19 6 0 1.663521 -2.197982 -0.793664 20 1 0 2.401385 -2.454471 -1.561270 21 1 0 1.735091 -2.853494 0.079758 22 1 0 0.643117 -2.184771 -1.196301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087713 0.000000 3 C 1.478923 2.226124 0.000000 4 H 2.214342 2.786554 1.091745 0.000000 5 C 2.390420 3.170494 1.339170 2.159948 0.000000 6 H 2.613445 3.284691 2.132295 3.131545 1.101983 7 C 1.340399 2.151356 2.392454 3.113248 2.944472 8 H 2.154006 2.573273 3.428021 4.121067 3.963606 9 C 3.738728 4.581603 2.488265 2.841294 1.470199 10 C 2.465495 3.486089 2.755122 3.343299 2.916986 11 O 4.353956 5.238094 3.021441 2.963118 2.432347 12 O 3.425939 4.434869 3.544929 4.226347 3.250016 13 O 4.617662 5.404864 3.571307 4.119054 2.283968 14 O 2.924632 3.906200 2.927194 3.044798 3.414062 15 C 5.947022 6.793816 4.852938 5.249398 3.640462 16 H 6.352177 7.180708 5.093307 5.272503 4.024547 17 H 6.083907 7.026322 5.117043 5.530770 3.972442 18 H 6.585742 7.355255 5.570815 6.065613 4.278728 19 C 4.305077 5.317043 4.012599 3.975712 4.231823 20 H 4.825281 5.740733 4.595874 4.347178 5.041089 21 H 4.869452 5.898710 4.730624 4.875270 4.764493 22 H 4.505211 5.543323 3.850471 3.736936 3.865424 6 7 8 9 10 6 H 0.000000 7 C 2.966270 0.000000 8 H 3.812301 1.089303 0.000000 9 C 2.154029 4.104859 5.146515 0.000000 10 C 3.067114 1.495564 2.187625 3.587981 0.000000 11 O 3.286988 4.666433 5.731418 1.209430 3.945420 12 O 3.156849 2.462616 2.961404 3.626737 1.205883 13 O 2.329500 4.864484 5.801832 1.378300 4.321867 14 O 3.940459 2.297818 3.001335 3.830933 1.377828 15 C 3.739220 6.065581 6.988542 2.415206 5.270588 16 H 4.368934 6.595561 7.587702 2.621513 5.800481 17 H 4.043892 5.967769 6.829130 2.805653 4.956600 18 H 4.151099 6.726862 7.591723 3.251144 6.037378 19 C 4.810811 3.678283 4.324993 4.153540 2.429769 20 H 5.710276 4.266273 4.823107 5.000711 3.241671 21 H 5.142777 4.002556 4.479045 4.664844 2.601730 22 H 4.556037 4.122803 4.942464 3.446611 2.877847 11 12 13 14 15 11 O 0.000000 12 O 4.047420 0.000000 13 O 2.272999 4.016972 0.000000 14 O 3.780060 2.269076 4.853302 0.000000 15 C 2.712892 4.770317 1.449257 5.667710 0.000000 16 H 2.511049 5.446519 2.101960 5.966443 1.094920 17 H 2.940673 4.284437 2.072390 5.343611 1.094978 18 H 3.730887 5.459243 2.000792 6.585996 1.095257 19 C 3.764126 2.731031 5.095367 1.451856 5.553838 20 H 4.476413 3.724538 6.052033 2.002221 6.499561 21 H 4.395606 2.484655 5.374417 2.106527 5.715663 22 H 2.851232 3.033345 4.397679 2.070256 4.710797 16 17 18 19 20 16 H 0.000000 17 H 1.804539 0.000000 18 H 1.816084 1.813237 0.000000 19 C 5.748299 5.034893 6.550144 0.000000 20 H 6.581012 6.011682 7.528746 1.095194 0.000000 21 H 6.047153 5.026670 6.642260 1.094387 1.815527 22 H 4.780587 4.238908 5.757174 1.097048 1.815887 21 22 21 H 0.000000 22 H 1.807740 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3414895 0.6509996 0.5586781 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.9434956910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000329 -0.000117 -0.000014 Rot= 1.000000 0.000005 -0.000006 0.000016 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) = -0.210159150339 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9947 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=1.52D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.19D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.30D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.39D-06 Max=4.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.05D-07 Max=6.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.25D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.33D-08 Max=2.63D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.77D-09 Max=2.65D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059106 -0.000133733 0.000450366 2 1 -0.000126528 0.000026597 0.000023381 3 6 -0.000408553 -0.001138833 0.001383101 4 1 -0.000037768 -0.000117279 0.000113048 5 6 -0.000572942 -0.001169230 0.001044385 6 1 -0.000063285 -0.000152946 0.000095392 7 6 0.002447284 0.000366472 -0.000777014 8 1 0.000287645 0.000076514 -0.000195361 9 6 -0.001249524 0.000092765 -0.000322678 10 6 0.002573258 0.000295719 0.000112204 11 8 -0.002328141 0.001678792 -0.001685812 12 8 0.002802184 0.001860494 0.000849008 13 8 -0.002344147 -0.000055771 -0.001115686 14 8 0.002630383 -0.001085286 0.000503353 15 6 -0.001283224 -0.000482781 -0.000968288 16 1 -0.000092157 -0.000057471 -0.000084285 17 1 -0.000075338 -0.000018607 -0.000070129 18 1 -0.000127408 -0.000069535 -0.000090871 19 6 -0.001428367 0.000025637 0.000569933 20 1 -0.000218630 -0.000139347 0.000020371 21 1 -0.000205953 -0.000006988 0.000042583 22 1 -0.000119683 0.000204818 0.000102999 ------------------------------------------------------------------- Cartesian Forces: Max 0.002802184 RMS 0.000995046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 74 Maximum DWI gradient std dev = 0.002454749 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.14992 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642798 2.014653 0.092826 2 1 0 2.004122 3.040157 0.060019 3 6 0 0.471632 1.629546 -0.724078 4 1 0 0.615803 1.497884 -1.798446 5 6 0 -0.629528 1.277749 -0.048257 6 1 0 -0.761052 1.540620 1.013689 7 6 0 2.170162 1.049837 0.859213 8 1 0 3.010582 1.189117 1.537949 9 6 0 -1.634498 0.319175 -0.531446 10 6 0 1.649142 -0.349891 0.785202 11 8 0 -1.601231 -0.435675 -1.475842 12 8 0 1.015877 -1.002286 1.577387 13 8 0 -2.627135 0.274877 0.423789 14 8 0 2.029044 -0.837157 -0.446245 15 6 0 -3.596337 -0.798316 0.326768 16 1 0 -3.942131 -0.914271 -0.705622 17 1 0 -3.126594 -1.718788 0.688762 18 1 0 -4.397888 -0.462313 0.993266 19 6 0 1.658606 -2.197914 -0.791604 20 1 0 2.392769 -2.460460 -1.560693 21 1 0 1.726591 -2.853972 0.081706 22 1 0 0.637556 -2.176378 -1.192251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087791 0.000000 3 C 1.478942 2.225569 0.000000 4 H 2.213296 2.785665 1.091965 0.000000 5 C 2.392989 3.170792 1.339048 2.159276 0.000000 6 H 2.617478 3.286987 2.132429 3.131400 1.101875 7 C 1.340273 2.151199 2.393298 3.111258 2.951899 8 H 2.154234 2.573633 3.428850 4.118475 3.971688 9 C 3.742329 4.581826 2.487963 2.838750 1.470476 10 C 2.463838 3.484872 2.753658 3.340255 2.921678 11 O 4.357586 5.238211 3.021101 2.959386 2.432700 12 O 3.420362 4.429490 3.538288 4.219853 3.247866 13 O 4.622628 5.406260 3.571426 4.117126 2.284516 14 O 2.927901 3.910306 2.930418 3.046000 3.420413 15 C 5.951139 6.794863 4.852542 5.247018 3.640418 16 H 6.356693 7.182035 5.094374 5.271387 4.026216 17 H 6.086118 7.026175 5.114166 5.526186 3.969606 18 H 6.590603 7.356901 5.571120 6.064086 4.279384 19 C 4.304438 5.318086 4.007858 3.969899 4.227098 20 H 4.829412 5.747569 4.595525 4.345414 5.039439 21 H 4.869359 5.900699 4.725055 4.869032 4.758077 22 H 4.497408 5.536056 3.838199 3.723996 3.852948 6 7 8 9 10 6 H 0.000000 7 C 2.976029 0.000000 8 H 3.824085 1.089214 0.000000 9 C 2.154595 4.116216 5.159066 0.000000 10 C 3.071689 1.495386 2.188308 3.600486 0.000000 11 O 3.287767 4.677887 5.743840 1.209458 3.960379 12 O 3.153031 2.461576 2.963553 3.635646 1.205902 13 O 2.330741 4.878957 5.819024 1.378320 4.336762 14 O 3.945868 2.298887 3.001038 3.842643 1.377758 15 C 3.739161 6.078789 7.004872 2.415394 5.284534 16 H 4.370559 6.608067 7.602504 2.622384 5.814070 17 H 4.040435 5.979128 6.844119 2.805094 4.968988 18 H 4.151956 6.741206 7.609818 3.251430 6.051653 19 C 4.805254 3.678963 4.327428 4.153065 2.429320 20 H 5.708124 4.269389 4.827285 5.000460 3.242022 21 H 5.135114 4.005121 4.485069 4.662803 2.602177 22 H 4.542945 4.118961 4.940829 3.438993 2.875705 11 12 13 14 15 11 O 0.000000 12 O 4.061097 0.000000 13 O 2.272876 4.029078 0.000000 14 O 3.794754 2.269111 4.865551 0.000000 15 C 2.713182 4.783113 1.449313 5.678378 0.000000 16 H 2.510399 5.459095 2.102107 5.977303 1.094919 17 H 2.942554 4.296871 2.072286 5.352208 1.094974 18 H 3.730750 5.471894 2.000830 6.596830 1.095263 19 C 3.768316 2.730338 5.095043 1.451949 5.551942 20 H 4.478726 3.724198 6.051420 2.002349 6.495739 21 H 4.398694 2.484133 5.372304 2.106597 5.711334 22 H 2.850023 3.031915 4.390722 2.070332 4.704500 16 17 18 19 20 16 H 0.000000 17 H 1.804620 0.000000 18 H 1.816095 1.813185 0.000000 19 C 5.746598 5.031818 6.548221 0.000000 20 H 6.576686 6.006122 7.525180 1.095182 0.000000 21 H 6.042907 5.021013 6.637787 1.094397 1.815521 22 H 4.775275 4.232780 5.750669 1.097053 1.815827 21 22 21 H 0.000000 22 H 1.807788 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3433435 0.6487048 0.5571345 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.7875658634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000337 -0.000108 -0.000027 Rot= 1.000000 0.000005 -0.000003 0.000016 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) = -0.210549700695 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9947 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=1.52D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.17D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.28D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=4.40D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.06D-07 Max=6.79D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.26D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.32D-08 Max=2.61D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.75D-09 Max=2.63D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072727 -0.000141379 0.000365579 2 1 -0.000118469 0.000022583 0.000014720 3 6 -0.000435940 -0.001053848 0.001292036 4 1 -0.000046891 -0.000101206 0.000103663 5 6 -0.000539731 -0.001138483 0.001031699 6 1 -0.000053803 -0.000154326 0.000095803 7 6 0.002284277 0.000361695 -0.000781565 8 1 0.000268676 0.000077070 -0.000190390 9 6 -0.001194445 0.000096022 -0.000274349 10 6 0.002466190 0.000271078 0.000114653 11 8 -0.002220176 0.001678332 -0.001601559 12 8 0.002798178 0.001712855 0.000862788 13 8 -0.002224011 -0.000099802 -0.001010825 14 8 0.002533231 -0.001066736 0.000503564 15 6 -0.001281366 -0.000424430 -0.001011103 16 1 -0.000086575 -0.000045790 -0.000090516 17 1 -0.000083994 -0.000018902 -0.000074850 18 1 -0.000128918 -0.000061691 -0.000098121 19 6 -0.001347958 0.000028236 0.000579829 20 1 -0.000208490 -0.000133292 0.000024157 21 1 -0.000197091 -0.000004637 0.000044407 22 1 -0.000109967 0.000196650 0.000100381 ------------------------------------------------------------------- Cartesian Forces: Max 0.002798178 RMS 0.000956928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.002525888 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.32710 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642457 2.014190 0.093969 2 1 0 1.999158 3.041376 0.060459 3 6 0 0.469963 1.625805 -0.719479 4 1 0 0.613569 1.493761 -1.794093 5 6 0 -0.631437 1.273622 -0.044476 6 1 0 -0.763202 1.533853 1.017978 7 6 0 2.178328 1.051068 0.856371 8 1 0 3.022372 1.192503 1.530017 9 6 0 -1.638815 0.319556 -0.532343 10 6 0 1.658051 -0.348916 0.785620 11 8 0 -1.607231 -0.431068 -1.480196 12 8 0 1.023595 -0.997749 1.579808 13 8 0 -2.633129 0.274541 0.421136 14 8 0 2.035929 -0.840023 -0.444851 15 6 0 -3.601058 -0.799774 0.322967 16 1 0 -3.945823 -0.916038 -0.709733 17 1 0 -3.130460 -1.719638 0.685381 18 1 0 -4.403598 -0.464845 0.988823 19 6 0 1.653795 -2.197839 -0.789428 20 1 0 2.384263 -2.466430 -1.559928 21 1 0 1.718146 -2.854371 0.083814 22 1 0 0.632198 -2.168019 -1.188156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087874 0.000000 3 C 1.478947 2.224991 0.000000 4 H 2.212292 2.784660 1.092178 0.000000 5 C 2.395455 3.171120 1.338934 2.158625 0.000000 6 H 2.621395 3.289392 2.132583 3.131270 1.101767 7 C 1.340156 2.151024 2.394189 3.109567 2.959026 8 H 2.154430 2.573888 3.429691 4.116162 3.979439 9 C 3.745771 4.581983 2.487619 2.836195 1.470736 10 C 2.462295 3.483718 2.752526 3.337861 2.926336 11 O 4.360936 5.238085 3.020621 2.955580 2.432989 12 O 3.415038 4.424328 3.532176 4.214137 3.246006 13 O 4.627532 5.407730 3.571567 4.115189 2.285109 14 O 2.931156 3.914326 2.933936 3.047968 3.426753 15 C 5.955274 6.796011 4.852148 5.244552 3.640417 16 H 6.360900 7.183114 5.095118 5.269822 4.027695 17 H 6.088676 7.026433 5.111620 5.521909 3.967040 18 H 6.595541 7.358718 5.571419 6.062402 4.280090 19 C 4.303686 5.318925 4.003324 3.964761 4.222355 20 H 4.833385 5.754119 4.595355 4.344341 5.037760 21 H 4.869160 5.902487 4.719663 4.863423 4.751561 22 H 4.489470 5.528600 3.826105 3.711622 3.840530 6 7 8 9 10 6 H 0.000000 7 C 2.985263 0.000000 8 H 3.835267 1.089134 0.000000 9 C 2.155159 4.127252 5.171269 0.000000 10 C 3.075918 1.495209 2.188943 3.612921 0.000000 11 O 3.288492 4.689001 5.755918 1.209488 3.975266 12 O 3.149176 2.460573 2.965602 3.644846 1.205924 13 O 2.332105 4.893111 5.835834 1.378335 4.351525 14 O 3.950986 2.299930 3.000722 3.854351 1.377692 15 C 3.739290 6.091916 7.021109 2.415544 5.298636 16 H 4.372188 6.620228 7.616966 2.623061 5.827616 17 H 4.037293 5.990766 6.859396 2.804669 4.981843 18 H 4.153086 6.755537 7.627891 3.251654 6.066161 19 C 4.799387 3.679563 4.329810 4.152667 2.428850 20 H 5.705646 4.272435 4.831432 5.000280 3.242352 21 H 5.127013 4.007626 4.491069 4.660756 2.602585 22 H 4.529683 4.114988 4.939080 3.431562 2.873552 11 12 13 14 15 11 O 0.000000 12 O 4.075046 0.000000 13 O 2.272755 4.041395 0.000000 14 O 3.809436 2.269127 4.877734 0.000000 15 C 2.713427 4.796485 1.449372 5.689182 0.000000 16 H 2.509546 5.472093 2.102263 5.988097 1.094920 17 H 2.944548 4.310139 2.072176 5.361224 1.094969 18 H 3.730531 5.485223 2.000880 6.607850 1.095268 19 C 3.772656 2.729587 5.094688 1.452042 5.550269 20 H 4.481192 3.723759 6.050765 2.002482 6.492080 21 H 4.401893 2.483434 5.370053 2.106673 5.707232 22 H 2.849093 3.030569 4.383866 2.070396 4.698515 16 17 18 19 20 16 H 0.000000 17 H 1.804698 0.000000 18 H 1.816102 1.813136 0.000000 19 C 5.745005 5.029198 6.546560 0.000000 20 H 6.572407 6.000940 7.521804 1.095169 0.000000 21 H 6.038825 5.015823 6.633598 1.094408 1.815516 22 H 4.770181 4.227148 5.744500 1.097056 1.815763 21 22 21 H 0.000000 22 H 1.807836 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3451826 0.6464112 0.5555857 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.6307333769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000344 -0.000099 -0.000040 Rot= 1.000000 0.000006 -0.000001 0.000017 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) = -0.210925207731 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9947 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=1.52D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.14D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.27D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=4.35D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.06D-07 Max=6.76D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.26D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.31D-08 Max=2.59D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.73D-09 Max=2.60D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084389 -0.000146872 0.000290254 2 1 -0.000110975 0.000019081 0.000007117 3 6 -0.000458456 -0.000974826 0.001208088 4 1 -0.000054755 -0.000086555 0.000095161 5 6 -0.000508269 -0.001109015 0.001017006 6 1 -0.000045222 -0.000155281 0.000095738 7 6 0.002134025 0.000355660 -0.000784595 8 1 0.000251240 0.000077095 -0.000185722 9 6 -0.001141715 0.000097454 -0.000230298 10 6 0.002362983 0.000248800 0.000115931 11 8 -0.002120329 0.001673326 -0.001521402 12 8 0.002789270 0.001577813 0.000875587 13 8 -0.002107882 -0.000142095 -0.000911618 14 8 0.002430056 -0.001044677 0.000498400 15 6 -0.001279997 -0.000367914 -0.001049551 16 1 -0.000081481 -0.000034590 -0.000096107 17 1 -0.000092314 -0.000019131 -0.000079206 18 1 -0.000130201 -0.000053993 -0.000104727 19 6 -0.001265553 0.000027904 0.000588360 20 1 -0.000197817 -0.000127466 0.000027850 21 1 -0.000187809 -0.000002387 0.000046265 22 1 -0.000100411 0.000187666 0.000097469 ------------------------------------------------------------------- Cartesian Forces: Max 0.002789270 RMS 0.000920878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.002585711 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.50427 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642063 2.013690 0.094887 2 1 0 1.994323 3.042473 0.060593 3 6 0 0.468150 1.622208 -0.715009 4 1 0 0.610916 1.490114 -1.789938 5 6 0 -0.633303 1.269443 -0.040607 6 1 0 -0.765064 1.526790 1.022437 7 6 0 2.186261 1.052325 0.853407 8 1 0 3.033861 1.196016 1.521978 9 6 0 -1.643103 0.319955 -0.533111 10 6 0 1.666919 -0.347985 0.786059 11 8 0 -1.613191 -0.426302 -1.484500 12 8 0 1.031585 -0.993406 1.582358 13 8 0 -2.639029 0.274074 0.418656 14 8 0 2.042781 -0.842933 -0.443423 15 6 0 -3.605959 -0.801077 0.318878 16 1 0 -3.949440 -0.917374 -0.714250 17 1 0 -3.134851 -1.720522 0.681674 18 1 0 -4.409585 -0.467128 0.983923 19 6 0 1.649112 -2.197768 -0.787138 20 1 0 2.375913 -2.472375 -1.558964 21 1 0 1.709799 -2.854687 0.086092 22 1 0 0.627073 -2.159753 -1.184032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087961 0.000000 3 C 1.478940 2.224391 0.000000 4 H 2.211326 2.783541 1.092383 0.000000 5 C 2.397823 3.171482 1.338828 2.157993 0.000000 6 H 2.625201 3.291908 2.132755 3.131153 1.101659 7 C 1.340047 2.150833 2.395120 3.108157 2.965863 8 H 2.154595 2.574042 3.430543 4.114115 3.986874 9 C 3.749058 4.582080 2.487235 2.833635 1.470980 10 C 2.460863 3.482629 2.751711 3.336091 2.930951 11 O 4.364024 5.237735 3.020015 2.951711 2.433219 12 O 3.409967 4.419384 3.526583 4.209181 3.244434 13 O 4.632369 5.409270 3.571726 4.113245 2.285743 14 O 2.934390 3.918260 2.937710 3.050646 3.433048 15 C 5.959432 6.797261 4.851763 5.242013 3.640463 16 H 6.364805 7.183947 5.095545 5.267822 4.028986 17 H 6.091599 7.027112 5.109422 5.517955 3.964761 18 H 6.600552 7.360698 5.571714 6.060572 4.280846 19 C 4.302836 5.319582 3.999011 3.960294 4.217616 20 H 4.837203 5.760393 4.595370 4.343947 5.036069 21 H 4.868856 5.904076 4.714451 4.858428 4.744959 22 H 4.481458 5.521017 3.814245 3.699853 3.828231 6 7 8 9 10 6 H 0.000000 7 C 2.993995 0.000000 8 H 3.845879 1.089064 0.000000 9 C 2.155721 4.137974 5.183133 0.000000 10 C 3.079805 1.495032 2.189531 3.625272 0.000000 11 O 3.289167 4.699786 5.767661 1.209518 3.990074 12 O 3.145289 2.459606 2.967545 3.654324 1.205947 13 O 2.333580 4.906945 5.852263 1.378345 4.366135 14 O 3.955797 2.300948 3.000392 3.866018 1.377632 15 C 3.739605 6.104968 7.037261 2.415658 5.312890 16 H 4.373817 6.632050 7.631096 2.623544 5.841114 17 H 4.034482 6.002700 6.874977 2.804383 4.995173 18 H 4.154483 6.769856 7.645943 3.251817 6.080892 19 C 4.793239 3.680085 4.332126 4.152366 2.428366 20 H 5.702867 4.275397 4.835513 5.000198 3.242659 21 H 5.118499 4.010055 4.497011 4.658725 2.602950 22 H 4.516320 4.110921 4.937236 3.424376 2.871418 11 12 13 14 15 11 O 0.000000 12 O 4.089262 0.000000 13 O 2.272635 4.053901 0.000000 14 O 3.824076 2.269129 4.889809 0.000000 15 C 2.713623 4.810425 1.449434 5.700098 0.000000 16 H 2.508484 5.485508 2.102427 5.998799 1.094924 17 H 2.946653 4.324248 2.072060 5.370650 1.094963 18 H 3.730227 5.499220 2.000943 6.619031 1.095272 19 C 3.777172 2.728798 5.094320 1.452134 5.548855 20 H 4.483851 3.723234 6.050092 2.002621 6.488630 21 H 4.405233 2.482571 5.367686 2.106756 5.703402 22 H 2.848494 3.029341 4.377161 2.070446 4.692899 16 17 18 19 20 16 H 0.000000 17 H 1.804773 0.000000 18 H 1.816108 1.813091 0.000000 19 C 5.743562 5.027074 6.545195 0.000000 20 H 6.568231 5.996188 7.518662 1.095155 0.000000 21 H 6.034957 5.011156 6.629736 1.094420 1.815511 22 H 4.765361 4.222068 5.738722 1.097057 1.815695 21 22 21 H 0.000000 22 H 1.807884 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3470054 0.6441193 0.5540326 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.4729985377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000349 -0.000090 -0.000053 Rot= 1.000000 0.000006 0.000002 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211286551152 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9947 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=1.52D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.11D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.25D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=4.31D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.06D-07 Max=6.73D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.27D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.30D-08 Max=2.56D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-09 Max=2.58D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094273 -0.000150510 0.000223581 2 1 -0.000104016 0.000016032 0.000000473 3 6 -0.000476521 -0.000901639 0.001130810 4 1 -0.000061481 -0.000073234 0.000087491 5 6 -0.000478266 -0.001081115 0.001000695 6 1 -0.000037448 -0.000155888 0.000095258 7 6 0.001995410 0.000348643 -0.000786000 8 1 0.000235182 0.000076670 -0.000181281 9 6 -0.001091241 0.000097185 -0.000190263 10 6 0.002263536 0.000228768 0.000116139 11 8 -0.002028161 0.001664480 -0.001445431 12 8 0.002776035 0.001454424 0.000887150 13 8 -0.001995961 -0.000182437 -0.000818122 14 8 0.002322135 -0.001019177 0.000488454 15 6 -0.001278815 -0.000313210 -0.001083652 16 1 -0.000076843 -0.000023875 -0.000101050 17 1 -0.000100260 -0.000019266 -0.000083212 18 1 -0.000131231 -0.000046455 -0.000110686 19 6 -0.001181789 0.000024795 0.000595727 20 1 -0.000186712 -0.000121912 0.000031443 21 1 -0.000178184 -0.000000256 0.000048160 22 1 -0.000091095 0.000177976 0.000094317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776035 RMS 0.000886772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002632669 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.68145 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.641619 2.013158 0.095594 2 1 0 1.989614 3.043459 0.060441 3 6 0 0.466205 1.618753 -0.710663 4 1 0 0.607869 1.486928 -1.785972 5 6 0 -0.635124 1.265212 -0.036658 6 1 0 -0.766648 1.519439 1.027053 7 6 0 2.193968 1.053606 0.850326 8 1 0 3.045060 1.199636 1.513834 9 6 0 -1.647360 0.320368 -0.533755 10 6 0 1.675738 -0.347096 0.786513 11 8 0 -1.619116 -0.421386 -1.488750 12 8 0 1.039836 -0.989247 1.585037 13 8 0 -2.644829 0.273471 0.416351 14 8 0 2.049567 -0.845875 -0.441978 15 6 0 -3.611043 -0.802217 0.314506 16 1 0 -3.952988 -0.918268 -0.719166 17 1 0 -3.139780 -1.721440 0.677644 18 1 0 -4.415847 -0.469146 0.978571 19 6 0 1.644584 -2.197711 -0.784733 20 1 0 2.367768 -2.478289 -1.557789 21 1 0 1.701591 -2.854916 0.088547 22 1 0 0.622206 -2.151636 -1.179894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088051 0.000000 3 C 1.478920 2.223772 0.000000 4 H 2.210395 2.782310 1.092582 0.000000 5 C 2.400099 3.171883 1.338731 2.157380 0.000000 6 H 2.628902 3.294534 2.132943 3.131049 1.101550 7 C 1.339945 2.150627 2.396089 3.107016 2.972420 8 H 2.154732 2.574102 3.431405 4.112317 3.994006 9 C 3.752199 4.582125 2.486816 2.831072 1.471209 10 C 2.459540 3.481604 2.751194 3.334917 2.935513 11 O 4.366869 5.237182 3.019296 2.947790 2.433397 12 O 3.405146 4.414656 3.521499 4.204966 3.243142 13 O 4.637137 5.410875 3.571901 4.111296 2.286412 14 O 2.937597 3.922109 2.941703 3.053978 3.439265 15 C 5.963617 6.798612 4.851394 5.239410 3.640560 16 H 6.368416 7.184537 5.095666 5.265402 4.030089 17 H 6.094899 7.028221 5.107584 5.514336 3.962780 18 H 6.605632 7.362831 5.572007 6.058601 4.281653 19 C 4.301907 5.320078 3.994930 3.956491 4.212900 20 H 4.840874 5.766400 4.595576 4.344221 5.034382 21 H 4.868449 5.905471 4.709420 4.854036 4.738288 22 H 4.473430 5.513370 3.802676 3.688724 3.816113 6 7 8 9 10 6 H 0.000000 7 C 3.002246 0.000000 8 H 3.855950 1.089002 0.000000 9 C 2.156281 4.148387 5.194664 0.000000 10 C 3.083353 1.494858 2.190073 3.637526 0.000000 11 O 3.289797 4.710253 5.779079 1.209550 4.004798 12 O 3.141375 2.458672 2.969377 3.664067 1.205972 13 O 2.335157 4.920457 5.868312 1.378349 4.380573 14 O 3.960282 2.301940 3.000053 3.877604 1.377578 15 C 3.740106 6.117952 7.053333 2.415739 5.327287 16 H 4.375438 6.643542 7.644899 2.623836 5.854559 17 H 4.032015 6.014945 6.890874 2.804244 5.008981 18 H 4.156137 6.784163 7.663972 3.251920 6.095833 19 C 4.786838 3.680530 4.334364 4.152181 2.427872 20 H 5.699807 4.278259 4.839496 5.000237 3.242937 21 H 5.109597 4.012392 4.502860 4.656733 2.603265 22 H 4.502923 4.106799 4.935323 3.417488 2.869329 11 12 13 14 15 11 O 0.000000 12 O 4.103737 0.000000 13 O 2.272515 4.066575 0.000000 14 O 3.838640 2.269120 4.901736 0.000000 15 C 2.713768 4.824925 1.449499 5.711102 0.000000 16 H 2.507211 5.499334 2.102599 6.009388 1.094930 17 H 2.948868 4.339200 2.071937 5.380474 1.094956 18 H 3.729833 5.513871 2.001019 6.630344 1.095275 19 C 3.781892 2.727988 5.093958 1.452224 5.547734 20 H 4.486742 3.722634 6.049425 2.002763 6.485436 21 H 4.408745 2.481557 5.365224 2.106844 5.699887 22 H 2.848277 3.028268 4.370659 2.070481 4.687703 16 17 18 19 20 16 H 0.000000 17 H 1.804846 0.000000 18 H 1.816111 1.813048 0.000000 19 C 5.742306 5.025487 6.544157 0.000000 20 H 6.564214 5.991916 7.515797 1.095141 0.000000 21 H 6.031357 5.007063 6.626242 1.094434 1.815506 22 H 4.760868 4.217588 5.733386 1.097056 1.815625 21 22 21 H 0.000000 22 H 1.807932 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3488106 0.6418299 0.5524758 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.3143794102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000354 -0.000081 -0.000065 Rot= 1.000000 0.000006 0.000005 0.000019 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) = -0.211634553659 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9946 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=1.53D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.08D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.24D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=4.27D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.07D-07 Max=6.69D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.28D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.29D-08 Max=2.54D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.68D-09 Max=2.56D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102573 -0.000152571 0.000164783 2 1 -0.000097560 0.000013384 -0.000005308 3 6 -0.000490562 -0.000834078 0.001059738 4 1 -0.000067184 -0.000061152 0.000080594 5 6 -0.000449507 -0.001054986 0.000983081 6 1 -0.000030393 -0.000156220 0.000094415 7 6 0.001867390 0.000340890 -0.000785721 8 1 0.000220361 0.000075872 -0.000177007 9 6 -0.001042957 0.000095384 -0.000154011 10 6 0.002167761 0.000210839 0.000115415 11 8 -0.001943211 0.001652435 -0.001373684 12 8 0.002759027 0.001341719 0.000897252 13 8 -0.001888402 -0.000220688 -0.000730334 14 8 0.002210728 -0.000990387 0.000474346 15 6 -0.001277561 -0.000260290 -0.001113448 16 1 -0.000072635 -0.000013651 -0.000105342 17 1 -0.000107797 -0.000019282 -0.000086889 18 1 -0.000131989 -0.000039089 -0.000115995 19 6 -0.001097284 0.000019090 0.000602111 20 1 -0.000175275 -0.000116665 0.000034931 21 1 -0.000168294 0.000001744 0.000050091 22 1 -0.000082085 0.000167701 0.000090982 ------------------------------------------------------------------- Cartesian Forces: Max 0.002759027 RMS 0.000854503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002666167 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.85863 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.641128 2.012600 0.096101 2 1 0 1.985027 3.044343 0.060021 3 6 0 0.464137 1.615437 -0.706435 4 1 0 0.604453 1.484188 -1.782187 5 6 0 -0.636897 1.260927 -0.032637 6 1 0 -0.767963 1.511808 1.031812 7 6 0 2.201455 1.054905 0.847132 8 1 0 3.055978 1.203348 1.505587 9 6 0 -1.651580 0.320787 -0.534279 10 6 0 1.684499 -0.346245 0.786981 11 8 0 -1.625010 -0.416329 -1.492947 12 8 0 1.048338 -0.985265 1.587845 13 8 0 -2.650519 0.272732 0.414224 14 8 0 2.056259 -0.848834 -0.440529 15 6 0 -3.616312 -0.803185 0.309856 16 1 0 -3.956476 -0.918706 -0.724472 17 1 0 -3.145255 -1.722388 0.673290 18 1 0 -4.422377 -0.470883 0.972777 19 6 0 1.640235 -2.197679 -0.782214 20 1 0 2.359872 -2.484170 -1.556390 21 1 0 1.693563 -2.855055 0.091189 22 1 0 0.617621 -2.143723 -1.175754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088146 0.000000 3 C 1.478889 2.223137 0.000000 4 H 2.209498 2.780971 1.092775 0.000000 5 C 2.402288 3.172325 1.338640 2.156785 0.000000 6 H 2.632502 3.297271 2.133146 3.130955 1.101440 7 C 1.339849 2.150407 2.397091 3.106127 2.978705 8 H 2.154841 2.574074 3.432274 4.110755 4.000847 9 C 3.755202 4.582124 2.486365 2.828509 1.471424 10 C 2.458322 3.480642 2.750958 3.334308 2.940009 11 O 4.369488 5.236442 3.018477 2.943829 2.433528 12 O 3.400573 4.410144 3.516912 4.201471 3.242122 13 O 4.641830 5.412539 3.572089 4.109342 2.287114 14 O 2.940767 3.925870 2.945877 3.057905 3.445368 15 C 5.967832 6.800065 4.851045 5.236752 3.640710 16 H 6.371740 7.184890 5.095490 5.262579 4.031010 17 H 6.098586 7.029767 5.106117 5.511063 3.961106 18 H 6.610775 7.365105 5.572298 6.056497 4.282509 19 C 4.300917 5.320436 3.991091 3.953345 4.208224 20 H 4.844404 5.772152 4.595977 4.345152 5.032712 21 H 4.867940 5.906675 4.704571 4.850230 4.731562 22 H 4.465445 5.505721 3.791451 3.678271 3.804231 6 7 8 9 10 6 H 0.000000 7 C 3.010035 0.000000 8 H 3.865506 1.088948 0.000000 9 C 2.156838 4.158498 5.205869 0.000000 10 C 3.086563 1.494685 2.190568 3.649669 0.000000 11 O 3.290387 4.720416 5.790182 1.209583 4.019431 12 O 3.137434 2.457769 2.971097 3.674063 1.205998 13 O 2.336824 4.933646 5.883981 1.378349 4.394822 14 O 3.964423 2.302906 2.999710 3.889072 1.377528 15 C 3.740789 6.130871 7.069328 2.415791 5.341819 16 H 4.377048 6.654712 7.658380 2.623940 5.867947 17 H 4.029898 6.027511 6.907094 2.804256 5.023268 18 H 4.158040 6.798454 7.681975 3.251965 6.110973 19 C 4.780209 3.680902 4.336514 4.152131 2.427374 20 H 5.696488 4.281012 4.843352 5.000424 3.243184 21 H 5.100330 4.014622 4.508584 4.654800 2.603524 22 H 4.489554 4.102660 4.933362 3.410949 2.867313 11 12 13 14 15 11 O 0.000000 12 O 4.118465 0.000000 13 O 2.272394 4.079398 0.000000 14 O 3.853101 2.269102 4.913479 0.000000 15 C 2.713861 4.839976 1.449567 5.722170 0.000000 16 H 2.505728 5.513565 2.102778 6.019842 1.094939 17 H 2.951189 4.354995 2.071807 5.390681 1.094949 18 H 3.729348 5.529161 2.001106 6.641763 1.095276 19 C 3.786842 2.727173 5.093620 1.452311 5.546938 20 H 4.489908 3.721969 6.048788 2.002910 6.482542 21 H 4.412459 2.480405 5.362691 2.106939 5.696732 22 H 2.848490 3.027379 4.364404 2.070501 4.682976 16 17 18 19 20 16 H 0.000000 17 H 1.804916 0.000000 18 H 1.816112 1.813009 0.000000 19 C 5.741279 5.024471 6.543477 0.000000 20 H 6.560413 5.988172 7.513249 1.095126 0.000000 21 H 6.028075 5.003592 6.623156 1.094450 1.815500 22 H 4.756752 4.213754 5.728539 1.097053 1.815551 21 22 21 H 0.000000 22 H 1.807979 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3505970 0.6395437 0.5509163 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.1549103309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000357 -0.000073 -0.000077 Rot= 1.000000 0.000007 0.000008 0.000019 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) = -0.211969989368 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9946 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=1.53D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=4.23D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.06D-07 Max=6.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.29D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.28D-08 Max=2.52D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.55D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109484 -0.000153293 0.000113121 2 1 -0.000091579 0.000011086 -0.000010314 3 6 -0.000501006 -0.000771892 0.000994406 4 1 -0.000071972 -0.000050210 0.000074409 5 6 -0.000421832 -0.001030741 0.000964415 6 1 -0.000023979 -0.000156340 0.000093259 7 6 0.001749011 0.000332613 -0.000783730 8 1 0.000206653 0.000074769 -0.000172849 9 6 -0.000996803 0.000092207 -0.000121317 10 6 0.002075588 0.000194862 0.000113894 11 8 -0.001865023 0.001637778 -0.001306150 12 8 0.002738760 0.001238738 0.000905725 13 8 -0.001785319 -0.000256742 -0.000648225 14 8 0.002097067 -0.000958542 0.000456705 15 6 -0.001276005 -0.000209133 -0.001138998 16 1 -0.000068827 -0.000003917 -0.000108988 17 1 -0.000114898 -0.000019159 -0.000090255 18 1 -0.000132457 -0.000031908 -0.000120655 19 6 -0.001012632 0.000011009 0.000607673 20 1 -0.000163610 -0.000111745 0.000038307 21 1 -0.000158217 0.000003601 0.000052050 22 1 -0.000073436 0.000156959 0.000087515 ------------------------------------------------------------------- Cartesian Forces: Max 0.002738760 RMS 0.000823982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002686294 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.03581 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640594 2.012019 0.096422 2 1 0 1.980561 3.045131 0.059352 3 6 0 0.461956 1.612254 -0.702321 4 1 0 0.600692 1.481878 -1.778573 5 6 0 -0.638619 1.256584 -0.028550 6 1 0 -0.769016 1.503900 1.036702 7 6 0 2.208729 1.056219 0.843832 8 1 0 3.066624 1.207136 1.497245 9 6 0 -1.655762 0.321208 -0.534686 10 6 0 1.693193 -0.345428 0.787458 11 8 0 -1.630879 -0.411139 -1.497090 12 8 0 1.057081 -0.981455 1.590781 13 8 0 -2.656094 0.271854 0.412274 14 8 0 2.062829 -0.851798 -0.439090 15 6 0 -3.621765 -0.803974 0.304937 16 1 0 -3.959914 -0.918678 -0.730155 17 1 0 -3.151281 -1.723364 0.668616 18 1 0 -4.429169 -0.472323 0.966555 19 6 0 1.636087 -2.197685 -0.779583 20 1 0 2.352267 -2.490016 -1.554759 21 1 0 1.685754 -2.855101 0.094026 22 1 0 0.613337 -2.136069 -1.171625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088243 0.000000 3 C 1.478848 2.222486 0.000000 4 H 2.208632 2.779527 1.092961 0.000000 5 C 2.404394 3.172812 1.338556 2.156207 0.000000 6 H 2.636006 3.300118 2.133362 3.130872 1.101331 7 C 1.339758 2.150173 2.398120 3.105476 2.984725 8 H 2.154925 2.573965 3.433148 4.109415 4.007408 9 C 3.758072 4.582083 2.485886 2.825950 1.471626 10 C 2.457205 3.479743 2.750983 3.334235 2.944428 11 O 4.371900 5.235534 3.017571 2.939839 2.433616 12 O 3.396245 4.405847 3.512808 4.198672 3.241365 13 O 4.646447 5.414258 3.572286 4.107386 2.287843 14 O 2.943893 3.929538 2.950193 3.062369 3.451324 15 C 5.972079 6.801616 4.850722 5.234050 3.640917 16 H 6.374787 7.185009 5.095029 5.259370 4.031751 17 H 6.102668 7.031753 5.105027 5.508140 3.959747 18 H 6.615974 7.367506 5.572586 6.054265 4.283412 19 C 4.299885 5.320676 3.987504 3.950849 4.203606 20 H 4.847803 5.777661 4.596580 4.346729 5.031075 21 H 4.867331 5.907695 4.699906 4.846997 4.724795 22 H 4.457560 5.498131 3.780621 3.668527 3.792639 6 7 8 9 10 6 H 0.000000 7 C 3.017379 0.000000 8 H 3.874571 1.088902 0.000000 9 C 2.157392 4.168314 5.216756 0.000000 10 C 3.089435 1.494513 2.191020 3.661689 0.000000 11 O 3.290940 4.730289 5.800981 1.209617 4.033972 12 O 3.133468 2.456896 2.972699 3.684299 1.206025 13 O 2.338571 4.946511 5.899272 1.378344 4.408866 14 O 3.968201 2.303845 2.999368 3.900385 1.377483 15 C 3.741650 6.143727 7.085246 2.415817 5.356480 16 H 4.378642 6.665569 7.671547 2.623860 5.881274 17 H 4.028140 6.040404 6.923640 2.804423 5.038031 18 H 4.160180 6.812722 7.699943 3.251954 6.126295 19 C 4.773378 3.681207 4.338569 4.152236 2.426877 20 H 5.692929 4.283646 4.847057 5.000783 3.243395 21 H 5.090720 4.016732 4.514156 4.652951 2.603721 22 H 4.476269 4.098542 4.931380 3.404808 2.865395 11 12 13 14 15 11 O 0.000000 12 O 4.133441 0.000000 13 O 2.272271 4.092350 0.000000 14 O 3.867430 2.269078 4.925002 0.000000 15 C 2.713899 4.855564 1.449637 5.733278 0.000000 16 H 2.504035 5.528193 2.102964 6.030143 1.094950 17 H 2.953614 4.371628 2.071670 5.401257 1.094942 18 H 3.728769 5.545071 2.001205 6.653260 1.095277 19 C 3.792047 2.726369 5.093325 1.452396 5.546497 20 H 4.493385 3.721248 6.048208 2.003060 6.479990 21 H 4.416407 2.479124 5.360109 2.107041 5.693977 22 H 2.849178 3.026703 4.358441 2.070504 4.678761 16 17 18 19 20 16 H 0.000000 17 H 1.804984 0.000000 18 H 1.816111 1.812973 0.000000 19 C 5.740516 5.024057 6.543180 0.000000 20 H 6.556882 5.984997 7.511058 1.095112 0.000000 21 H 6.025162 5.000789 6.620515 1.094466 1.815494 22 H 4.753058 4.210601 5.724224 1.097046 1.815475 21 22 21 H 0.000000 22 H 1.808026 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3523635 0.6372614 0.5493549 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.9946403143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000359 -0.000066 -0.000089 Rot= 1.000000 0.000007 0.000011 0.000020 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) = -0.212293590886 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9946 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=1.53D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.07D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=4.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.06D-07 Max=6.63D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.29D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.28D-08 Max=2.50D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.55D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115207 -0.000152896 0.000067903 2 1 -0.000086047 0.000009098 -0.000014625 3 6 -0.000508269 -0.000714779 0.000934344 4 1 -0.000075950 -0.000040312 0.000068879 5 6 -0.000395130 -0.001008447 0.000944900 6 1 -0.000018138 -0.000156299 0.000091831 7 6 0.001639389 0.000323996 -0.000780035 8 1 0.000193949 0.000073423 -0.000168769 9 6 -0.000952737 0.000087844 -0.000091980 10 6 0.001986969 0.000180671 0.000111720 11 8 -0.001793138 0.001621028 -0.001242782 12 8 0.002715710 0.001144551 0.000912437 13 8 -0.001686786 -0.000290542 -0.000571715 14 8 0.001982325 -0.000923954 0.000436161 15 6 -0.001273950 -0.000159721 -0.001160384 16 1 -0.000065395 0.000005325 -0.000111996 17 1 -0.000121544 -0.000018880 -0.000093330 18 1 -0.000132625 -0.000024923 -0.000124671 19 6 -0.000928392 0.000000801 0.000612548 20 1 -0.000151819 -0.000107165 0.000041564 21 1 -0.000148026 0.000005309 0.000054026 22 1 -0.000065189 0.000145871 0.000083973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002715710 RMS 0.000795132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002694452 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.21298 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640019 2.011420 0.096570 2 1 0 1.976211 3.045834 0.058450 3 6 0 0.459672 1.609201 -0.698316 4 1 0 0.596609 1.479981 -1.775121 5 6 0 -0.640287 1.252180 -0.024406 6 1 0 -0.769814 1.495722 1.041708 7 6 0 2.215794 1.057545 0.840432 8 1 0 3.077003 1.210987 1.488814 9 6 0 -1.659902 0.321624 -0.534983 10 6 0 1.701812 -0.344642 0.787941 11 8 0 -1.636727 -0.405825 -1.501180 12 8 0 1.066055 -0.977808 1.593840 13 8 0 -2.661547 0.270837 0.410500 14 8 0 2.069250 -0.854752 -0.437672 15 6 0 -3.627403 -0.804576 0.299757 16 1 0 -3.963310 -0.918178 -0.736200 17 1 0 -3.157858 -1.724363 0.663625 18 1 0 -4.436210 -0.473453 0.959922 19 6 0 1.632161 -2.197738 -0.776838 20 1 0 2.344996 -2.495827 -1.552885 21 1 0 1.678202 -2.855055 0.097065 22 1 0 0.609372 -2.128726 -1.167518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088343 0.000000 3 C 1.478798 2.221824 0.000000 4 H 2.207795 2.777981 1.093142 0.000000 5 C 2.406424 3.173346 1.338479 2.155646 0.000000 6 H 2.639418 3.303074 2.133588 3.130797 1.101222 7 C 1.339673 2.149927 2.399174 3.105049 2.990488 8 H 2.154984 2.573781 3.434026 4.108282 4.013698 9 C 3.760818 4.582009 2.485382 2.823399 1.471815 10 C 2.456184 3.478905 2.751250 3.334668 2.948758 11 O 4.374122 5.234475 3.016589 2.935831 2.433667 12 O 3.392158 4.401761 3.509173 4.196547 3.240859 13 O 4.650983 5.416026 3.572491 4.105429 2.288595 14 O 2.946964 3.933111 2.954614 3.067315 3.457100 15 C 5.976358 6.803263 4.850428 5.231310 3.641180 16 H 6.377566 7.184899 5.094296 5.255796 4.032318 17 H 6.107147 7.034180 5.104317 5.505573 3.958707 18 H 6.621218 7.370019 5.572868 6.051912 4.284361 19 C 4.298827 5.320820 3.984179 3.948994 4.199060 20 H 4.851079 5.782941 4.597390 4.348942 5.029485 21 H 4.866625 5.908535 4.695426 4.844323 4.718000 22 H 4.449827 5.490657 3.770233 3.659523 3.781385 6 7 8 9 10 6 H 0.000000 7 C 3.024296 0.000000 8 H 3.883166 1.088864 0.000000 9 C 2.157943 4.177842 5.227331 0.000000 10 C 3.091970 1.494344 2.191428 3.673576 0.000000 11 O 3.291459 4.739886 5.811488 1.209651 4.048415 12 O 3.129476 2.456051 2.974183 3.694760 1.206051 13 O 2.340389 4.959052 5.914186 1.378335 4.422689 14 O 3.971597 2.304758 2.999032 3.911509 1.377443 15 C 3.742684 6.156523 7.101085 2.415818 5.371256 16 H 4.380216 6.676120 7.684403 2.623602 5.894537 17 H 4.026742 6.053627 6.940512 2.804745 5.053264 18 H 4.162547 6.826960 7.717865 3.251888 6.141782 19 C 4.766366 3.681448 4.340524 4.152512 2.426386 20 H 5.689150 4.286154 4.850591 5.001336 3.243570 21 H 5.080787 4.018711 4.519547 4.651205 2.603850 22 H 4.463123 4.094482 4.929400 3.399106 2.863599 11 12 13 14 15 11 O 0.000000 12 O 4.148656 0.000000 13 O 2.272146 4.105414 0.000000 14 O 3.881605 2.269050 4.936272 0.000000 15 C 2.713884 4.871675 1.449710 5.744404 0.000000 16 H 2.502137 5.543209 2.103157 6.040276 1.094964 17 H 2.956139 4.389087 2.071526 5.412185 1.094933 18 H 3.728096 5.561578 2.001316 6.664809 1.095276 19 C 3.797533 2.725587 5.093090 1.452478 5.546438 20 H 4.497210 3.720478 6.047708 2.003213 6.477821 21 H 4.420619 2.477724 5.357505 2.107149 5.691660 22 H 2.850382 3.026264 4.352810 2.070490 4.675097 16 17 18 19 20 16 H 0.000000 17 H 1.805048 0.000000 18 H 1.816107 1.812940 0.000000 19 C 5.740055 5.024272 6.543289 0.000000 20 H 6.553677 5.982431 7.509258 1.095098 0.000000 21 H 6.022664 4.998693 6.618352 1.094483 1.815488 22 H 4.749830 4.208161 5.720475 1.097038 1.815395 21 22 21 H 0.000000 22 H 1.808072 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3541092 0.6349840 0.5477926 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.8336314117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000360 -0.000058 -0.000099 Rot= 1.000000 0.000008 0.000014 0.000021 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) = -0.212606054932 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9946 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=1.53D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.08D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=4.15D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.06D-07 Max=6.60D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.30D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.27D-08 Max=2.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.62D-09 Max=2.55D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119941 -0.000151564 0.000028487 2 1 -0.000080937 0.000007382 -0.000018315 3 6 -0.000512751 -0.000662424 0.000879103 4 1 -0.000079211 -0.000031361 0.000063943 5 6 -0.000369331 -0.000988092 0.000924690 6 1 -0.000012806 -0.000156144 0.000090168 7 6 0.001537713 0.000315198 -0.000774674 8 1 0.000182150 0.000071892 -0.000164734 9 6 -0.000910723 0.000082463 -0.000065809 10 6 0.001901855 0.000168098 0.000109032 11 8 -0.001727112 0.001602654 -0.001183499 12 8 0.002690327 0.001058280 0.000917300 13 8 -0.001592842 -0.000322059 -0.000500702 14 8 0.001867605 -0.000886996 0.000413325 15 6 -0.001271230 -0.000112043 -0.001177708 16 1 -0.000062313 0.000014080 -0.000114383 17 1 -0.000127720 -0.000018433 -0.000096127 18 1 -0.000132489 -0.000018143 -0.000128050 19 6 -0.000845082 -0.000011275 0.000616846 20 1 -0.000139999 -0.000102926 0.000044695 21 1 -0.000137792 0.000006860 0.000056004 22 1 -0.000057370 0.000134553 0.000080407 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690327 RMS 0.000767889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002693068 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.39016 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.639406 2.010806 0.096557 2 1 0 1.971974 3.046457 0.057333 3 6 0 0.457295 1.606272 -0.694414 4 1 0 0.592229 1.478483 -1.771821 5 6 0 -0.641897 1.247712 -0.020212 6 1 0 -0.770365 1.487277 1.046819 7 6 0 2.222654 1.058882 0.836941 8 1 0 3.087119 1.214886 1.480305 9 6 0 -1.663997 0.322029 -0.535174 10 6 0 1.710348 -0.343884 0.788426 11 8 0 -1.642562 -0.400395 -1.505218 12 8 0 1.075249 -0.974320 1.597020 13 8 0 -2.666872 0.269683 0.408900 14 8 0 2.075500 -0.857681 -0.436289 15 6 0 -3.633223 -0.804986 0.294327 16 1 0 -3.966676 -0.917198 -0.742591 17 1 0 -3.164985 -1.725378 0.658323 18 1 0 -4.443489 -0.474259 0.952897 19 6 0 1.628477 -2.197850 -0.773982 20 1 0 2.338093 -2.501605 -1.550761 21 1 0 1.670942 -2.854916 0.100315 22 1 0 0.605738 -2.121741 -1.163442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088446 0.000000 3 C 1.478740 2.221151 0.000000 4 H 2.206986 2.776337 1.093318 0.000000 5 C 2.408379 3.173929 1.338408 2.155101 0.000000 6 H 2.642740 3.306139 2.133824 3.130731 1.101114 7 C 1.339592 2.149671 2.400246 3.104834 2.996001 8 H 2.155022 2.573529 3.434904 4.107346 4.019725 9 C 3.763446 4.581906 2.484858 2.820858 1.471993 10 C 2.455256 3.478126 2.751739 3.335578 2.952986 11 O 4.376172 5.233280 3.015545 2.931816 2.433686 12 O 3.388309 4.397886 3.505994 4.195074 3.240595 13 O 4.655437 5.417838 3.572701 4.103472 2.289367 14 O 2.949970 3.936582 2.959102 3.072687 3.462665 15 C 5.980670 6.804999 4.850166 5.228541 3.641501 16 H 6.380088 7.184567 5.093303 5.251877 4.032718 17 H 6.112023 7.037041 5.103989 5.503361 3.957985 18 H 6.626498 7.372628 5.573143 6.049442 4.285350 19 C 4.297760 5.320886 3.981124 3.947774 4.194599 20 H 4.854243 5.788006 4.598412 4.351783 5.027952 21 H 4.865825 5.909202 4.691133 4.842196 4.711189 22 H 4.442298 5.483353 3.760333 3.651290 3.770515 6 7 8 9 10 6 H 0.000000 7 C 3.030798 0.000000 8 H 3.891310 1.088832 0.000000 9 C 2.158491 4.187088 5.237601 0.000000 10 C 3.094165 1.494177 2.191794 3.685317 0.000000 11 O 3.291948 4.749220 5.821715 1.209686 4.062758 12 O 3.125456 2.455232 2.975545 3.705434 1.206078 13 O 2.342267 4.971269 5.928721 1.378323 4.436277 14 O 3.974593 2.305642 2.998707 3.922415 1.377407 15 C 3.743884 6.169256 7.116841 2.415799 5.386139 16 H 4.381768 6.686375 7.696952 2.623173 5.907732 17 H 4.025703 6.067179 6.957702 2.805223 5.068957 18 H 4.165127 6.841157 7.735725 3.251770 6.157415 19 C 4.759194 3.681633 4.342374 4.152976 2.425904 20 H 5.685167 4.288533 4.853938 5.002105 3.243705 21 H 5.070552 4.020549 4.524734 4.649586 2.603906 22 H 4.450160 4.090514 4.927447 3.393882 2.861944 11 12 13 14 15 11 O 0.000000 12 O 4.164105 0.000000 13 O 2.272017 4.118573 0.000000 14 O 3.895601 2.269021 4.947261 0.000000 15 C 2.713814 4.888291 1.449784 5.755527 0.000000 16 H 2.500038 5.558601 2.103356 6.050228 1.094980 17 H 2.958760 4.407361 2.071375 5.423446 1.094925 18 H 3.727329 5.578658 2.001437 6.676382 1.095275 19 C 3.803320 2.724838 5.092932 1.452556 5.546786 20 H 4.501419 3.719665 6.047312 2.003370 6.476070 21 H 4.425124 2.476211 5.354902 2.107263 5.689817 22 H 2.852139 3.026081 4.347545 2.070459 4.672015 16 17 18 19 20 16 H 0.000000 17 H 1.805110 0.000000 18 H 1.816102 1.812911 0.000000 19 C 5.739929 5.025138 6.543826 0.000000 20 H 6.550847 5.980506 7.507882 1.095083 0.000000 21 H 6.020629 4.997342 6.616698 1.094502 1.815481 22 H 4.747105 4.206458 5.717323 1.097026 1.815314 21 22 21 H 0.000000 22 H 1.808117 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3558328 0.6327125 0.5462303 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.6719566362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000359 -0.000052 -0.000109 Rot= 1.000000 0.000008 0.000017 0.000022 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) = -0.212908046437 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9946 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=1.53D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.08D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=4.12D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.05D-07 Max=6.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.31D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.26D-08 Max=2.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.60D-09 Max=2.55D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123874 -0.000149462 -0.000005717 2 1 -0.000076228 0.000005905 -0.000021450 3 6 -0.000514836 -0.000614487 0.000828248 4 1 -0.000081843 -0.000023270 0.000059546 5 6 -0.000344393 -0.000969638 0.000903914 6 1 -0.000007933 -0.000155909 0.000088302 7 6 0.001443245 0.000306349 -0.000767709 8 1 0.000171167 0.000070223 -0.000160719 9 6 -0.000870728 0.000076245 -0.000042628 10 6 0.001820217 0.000156977 0.000105959 11 8 -0.001666517 0.001583065 -0.001128196 12 8 0.002663013 0.000979109 0.000920270 13 8 -0.001503493 -0.000351287 -0.000435055 14 8 0.001753925 -0.000848098 0.000388778 15 6 -0.001267710 -0.000066090 -0.001191083 16 1 -0.000059557 0.000022351 -0.000116169 17 1 -0.000133414 -0.000017812 -0.000098667 18 1 -0.000132047 -0.000011580 -0.000130803 19 6 -0.000763170 -0.000024940 0.000620658 20 1 -0.000128246 -0.000099021 0.000047690 21 1 -0.000127582 0.000008252 0.000057967 22 1 -0.000049998 0.000123118 0.000076865 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663013 RMS 0.000742193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002685577 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.56734 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.638756 2.010181 0.096396 2 1 0 1.967845 3.047009 0.056018 3 6 0 0.454834 1.603462 -0.690613 4 1 0 0.587573 1.477367 -1.768665 5 6 0 -0.643447 1.243176 -0.015976 6 1 0 -0.770675 1.478568 1.052020 7 6 0 2.229313 1.060226 0.833367 8 1 0 3.096977 1.218824 1.471730 9 6 0 -1.668045 0.322420 -0.535265 10 6 0 1.718793 -0.343150 0.788912 11 8 0 -1.648386 -0.394854 -1.509206 12 8 0 1.084652 -0.970984 1.600315 13 8 0 -2.672066 0.268392 0.407471 14 8 0 2.081559 -0.860572 -0.434950 15 6 0 -3.639220 -0.805197 0.288662 16 1 0 -3.970019 -0.915736 -0.749305 17 1 0 -3.172655 -1.726404 0.652715 18 1 0 -4.450989 -0.474729 0.945505 19 6 0 1.625052 -2.198031 -0.771014 20 1 0 2.331593 -2.507352 -1.548380 21 1 0 1.664009 -2.854685 0.103780 22 1 0 0.602447 -2.115159 -1.159403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088550 0.000000 3 C 1.478674 2.220470 0.000000 4 H 2.206203 2.774598 1.093488 0.000000 5 C 2.410265 3.174562 1.338344 2.154571 0.000000 6 H 2.645976 3.309308 2.134067 3.130672 1.101006 7 C 1.339515 2.149406 2.401333 3.104817 3.001267 8 H 2.155040 2.573216 3.435781 4.106593 4.025498 9 C 3.765962 4.581779 2.484315 2.818331 1.472160 10 C 2.454415 3.477404 2.752433 3.336936 2.957102 11 O 4.378065 5.231966 3.014448 2.927805 2.433676 12 O 3.384694 4.394218 3.503256 4.194227 3.240560 13 O 4.659805 5.419687 3.572913 4.101516 2.290154 14 O 2.952902 3.939945 2.963624 3.078433 3.467990 15 C 5.985011 6.806819 4.849938 5.225751 3.641880 16 H 6.382363 7.184018 5.092065 5.247636 4.032958 17 H 6.117290 7.040331 5.104039 5.501504 3.957581 18 H 6.631800 7.375315 5.573407 6.046859 4.286376 19 C 4.296701 5.320896 3.978345 3.947179 4.190235 20 H 4.857306 5.792869 4.599651 4.355241 5.026488 21 H 4.864937 5.909703 4.687029 4.840603 4.704376 22 H 4.435020 5.476270 3.750960 3.643853 3.760065 6 7 8 9 10 6 H 0.000000 7 C 3.036898 0.000000 8 H 3.899019 1.088807 0.000000 9 C 2.159034 4.196059 5.247571 0.000000 10 C 3.096019 1.494012 2.192121 3.696904 0.000000 11 O 3.292411 4.758303 5.831672 1.209722 4.076998 12 O 3.121406 2.454439 2.976784 3.716307 1.206104 13 O 2.344197 4.983162 5.942880 1.378306 4.449620 14 O 3.977173 2.306496 2.998398 3.933074 1.377376 15 C 3.745243 6.181924 7.132507 2.415762 5.401115 16 H 4.383294 6.696342 7.709200 2.622580 5.920857 17 H 4.025022 6.081052 6.975201 2.805856 5.085097 18 H 4.167905 6.855297 7.753504 3.251600 6.173172 19 C 4.751878 3.681767 4.344118 4.153641 2.425436 20 H 5.680996 4.290780 4.857084 5.003111 3.243798 21 H 5.060033 4.022237 4.529697 4.648113 2.603884 22 H 4.437424 4.086673 4.925543 3.389170 2.860450 11 12 13 14 15 11 O 0.000000 12 O 4.179778 0.000000 13 O 2.271886 4.131810 0.000000 14 O 3.909400 2.268991 4.957942 0.000000 15 C 2.713693 4.905393 1.449860 5.766628 0.000000 16 H 2.497748 5.574358 2.103561 6.059989 1.094999 17 H 2.961473 4.426429 2.071218 5.435021 1.094916 18 H 3.726469 5.596282 2.001569 6.687954 1.095272 19 C 3.809431 2.724129 5.092866 1.452630 5.547563 20 H 4.506042 3.718813 6.047041 2.003529 6.474771 21 H 4.429949 2.474591 5.352325 2.107383 5.688481 22 H 2.854481 3.026170 4.342677 2.070409 4.669543 16 17 18 19 20 16 H 0.000000 17 H 1.805168 0.000000 18 H 1.816095 1.812885 0.000000 19 C 5.740172 5.026672 6.544806 0.000000 20 H 6.548441 5.979251 7.506959 1.095070 0.000000 21 H 6.019099 4.996766 6.615579 1.094521 1.815473 22 H 4.744917 4.205508 5.714793 1.097012 1.815231 21 22 21 H 0.000000 22 H 1.808160 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3575332 0.6304477 0.5446692 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.5096981927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000358 -0.000045 -0.000118 Rot= 1.000000 0.000009 0.000020 0.000022 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) = -0.213200201194 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9946 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=1.53D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.08D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=4.08D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.04D-07 Max=6.53D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.31D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.26D-08 Max=2.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.59D-09 Max=2.55D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127185 -0.000146735 -0.000035254 2 1 -0.000071897 0.000004638 -0.000024088 3 6 -0.000514882 -0.000570634 0.000781373 4 1 -0.000083928 -0.000015948 0.000055635 5 6 -0.000320300 -0.000953000 0.000882664 6 1 -0.000003470 -0.000155625 0.000086260 7 6 0.001355317 0.000297555 -0.000759217 8 1 0.000160924 0.000068460 -0.000156712 9 6 -0.000832724 0.000069354 -0.000022267 10 6 0.001742028 0.000147146 0.000102619 11 8 -0.001610939 0.001562620 -0.001076746 12 8 0.002634138 0.000906295 0.000921336 13 8 -0.001418714 -0.000378239 -0.000374620 14 8 0.001642195 -0.000807716 0.000363072 15 6 -0.001263281 -0.000021868 -0.001200648 16 1 -0.000057107 0.000030143 -0.000117378 17 1 -0.000138621 -0.000017011 -0.000100960 18 1 -0.000131301 -0.000005243 -0.000132943 19 6 -0.000683075 -0.000039911 0.000624043 20 1 -0.000116645 -0.000095436 0.000050542 21 1 -0.000117456 0.000009484 0.000059896 22 1 -0.000043075 0.000111671 0.000073394 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634138 RMS 0.000717988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002676457 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.74452 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.638072 2.009549 0.096098 2 1 0 1.963820 3.047495 0.054521 3 6 0 0.452299 1.600767 -0.686909 4 1 0 0.582663 1.476620 -1.765644 5 6 0 -0.644934 1.238568 -0.011707 6 1 0 -0.770750 1.469598 1.057299 7 6 0 2.235773 1.061575 0.829720 8 1 0 3.106576 1.222788 1.463101 9 6 0 -1.672044 0.322790 -0.535264 10 6 0 1.727140 -0.342438 0.789395 11 8 0 -1.654205 -0.389211 -1.513145 12 8 0 1.094252 -0.967798 1.603720 13 8 0 -2.677125 0.266966 0.406209 14 8 0 2.087409 -0.863412 -0.433666 15 6 0 -3.645390 -0.805202 0.282774 16 1 0 -3.973351 -0.913788 -0.756321 17 1 0 -3.180859 -1.727433 0.646808 18 1 0 -4.458694 -0.474855 0.937771 19 6 0 1.621900 -2.198292 -0.767935 20 1 0 2.325524 -2.513071 -1.545738 21 1 0 1.657432 -2.854365 0.107465 22 1 0 0.599504 -2.109020 -1.155407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088656 0.000000 3 C 1.478601 2.219783 0.000000 4 H 2.205444 2.772768 1.093652 0.000000 5 C 2.412084 3.175248 1.338284 2.154056 0.000000 6 H 2.649127 3.312581 2.134318 3.130619 1.100899 7 C 1.339441 2.149132 2.402430 3.104987 3.006293 8 H 2.155039 2.572847 3.436655 4.106015 4.031021 9 C 3.768374 4.581634 2.483758 2.815823 1.472317 10 C 2.453658 3.476737 2.753314 3.338716 2.961094 11 O 4.379817 5.230548 3.013310 2.923809 2.433641 12 O 3.381310 4.390756 3.500944 4.193985 3.240744 13 O 4.664085 5.421567 3.573125 4.099563 2.290953 14 O 2.955750 3.943196 2.968147 3.084506 3.473049 15 C 5.989378 6.808716 4.849745 5.222946 3.642315 16 H 6.384402 7.183260 5.090597 5.243095 4.033044 17 H 6.122942 7.044037 5.104464 5.499998 3.957489 18 H 6.637110 7.378060 5.573656 6.044169 4.287434 19 C 4.295665 5.320867 3.975849 3.947203 4.185979 20 H 4.860278 5.797547 4.601110 4.359307 5.025103 21 H 4.863966 5.910045 4.683116 4.839535 4.697573 22 H 4.428036 5.469454 3.742149 3.637236 3.750069 6 7 8 9 10 6 H 0.000000 7 C 3.042606 0.000000 8 H 3.906308 1.088788 0.000000 9 C 2.159573 4.204761 5.257249 0.000000 10 C 3.097531 1.493849 2.192408 3.708329 0.000000 11 O 3.292848 4.767151 5.841371 1.209758 4.091133 12 O 3.117324 2.453671 2.977900 3.727366 1.206129 13 O 2.346169 4.994730 5.956661 1.378287 4.462707 14 O 3.979320 2.307321 2.998109 3.943461 1.377347 15 C 3.746754 6.194521 7.148074 2.415709 5.416170 16 H 4.384792 6.706028 7.721150 2.621833 5.933909 17 H 4.024691 6.095238 6.992994 2.806641 5.101666 18 H 4.170866 6.869365 7.771182 3.251382 6.189030 19 C 4.744435 3.681858 4.345754 4.154522 2.424984 20 H 5.676650 4.292895 4.860020 5.004369 3.243849 21 H 5.049248 4.023769 4.534418 4.646808 2.603780 22 H 4.424949 4.082987 4.923712 3.384997 2.859131 11 12 13 14 15 11 O 0.000000 12 O 4.195667 0.000000 13 O 2.271751 4.145112 0.000000 14 O 3.922986 2.268964 4.968292 0.000000 15 C 2.713520 4.922960 1.449937 5.777686 0.000000 16 H 2.495276 5.590465 2.103772 6.069551 1.095019 17 H 2.964272 4.446268 2.071054 5.446889 1.094906 18 H 3.725517 5.614418 2.001711 6.699498 1.095268 19 C 3.815884 2.723467 5.092908 1.452700 5.548786 20 H 4.511106 3.717927 6.046915 2.003691 6.473954 21 H 4.435121 2.472870 5.349797 2.107510 5.687681 22 H 2.857433 3.026540 4.338231 2.070341 4.667701 16 17 18 19 20 16 H 0.000000 17 H 1.805224 0.000000 18 H 1.816085 1.812863 0.000000 19 C 5.740811 5.028886 6.546242 0.000000 20 H 6.546503 5.978690 7.506513 1.095057 0.000000 21 H 6.018113 4.996992 6.615018 1.094542 1.815464 22 H 4.743295 4.205322 5.712902 1.096994 1.815147 21 22 21 H 0.000000 22 H 1.808203 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3592091 0.6281910 0.5431102 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.3469445301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000355 -0.000039 -0.000126 Rot= 1.000000 0.000010 0.000023 0.000023 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) = -0.213483127185 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9946 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=1.53D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.08D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=4.05D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.03D-07 Max=6.49D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.32D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.25D-08 Max=2.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=2.55D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130038 -0.000143506 -0.000060612 2 1 -0.000067924 0.000003554 -0.000026282 3 6 -0.000513223 -0.000530529 0.000738101 4 1 -0.000085537 -0.000009320 0.000052160 5 6 -0.000297064 -0.000938081 0.000861014 6 1 0.000000621 -0.000155315 0.000084067 7 6 0.001273330 0.000288906 -0.000749302 8 1 0.000151354 0.000066643 -0.000152699 9 6 -0.000796673 0.000061961 -0.000004556 10 6 0.001667255 0.000138438 0.000099112 11 8 -0.001559991 0.001541627 -0.001029007 12 8 0.002604031 0.000839175 0.000920520 13 8 -0.001338459 -0.000402957 -0.000319232 14 8 0.001533222 -0.000766327 0.000336711 15 6 -0.001257856 0.000020630 -0.001206548 16 1 -0.000054940 0.000037465 -0.000118042 17 1 -0.000143336 -0.000016034 -0.000103020 18 1 -0.000130262 0.000000856 -0.000134484 19 6 -0.000605161 -0.000055906 0.000627055 20 1 -0.000105275 -0.000092150 0.000053242 21 1 -0.000107472 0.000010560 0.000061770 22 1 -0.000036598 0.000100309 0.000070032 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604031 RMS 0.000695221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002670558 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.92170 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637355 2.008912 0.095675 2 1 0 1.959893 3.047922 0.052860 3 6 0 0.449697 1.598180 -0.683298 4 1 0 0.577519 1.476228 -1.762749 5 6 0 -0.646354 1.233886 -0.007413 6 1 0 -0.770595 1.460370 1.062640 7 6 0 2.242037 1.062929 0.826009 8 1 0 3.115917 1.226771 1.454435 9 6 0 -1.675991 0.323136 -0.535176 10 6 0 1.735383 -0.341743 0.789874 11 8 0 -1.660023 -0.383472 -1.517038 12 8 0 1.104037 -0.964756 1.607226 13 8 0 -2.682045 0.265408 0.405108 14 8 0 2.093036 -0.866189 -0.432443 15 6 0 -3.651726 -0.804999 0.276681 16 1 0 -3.976681 -0.911357 -0.763612 17 1 0 -3.189583 -1.728457 0.640612 18 1 0 -4.466583 -0.474628 0.929724 19 6 0 1.619034 -2.198640 -0.764747 20 1 0 2.319910 -2.518762 -1.542832 21 1 0 1.651239 -2.853960 0.111373 22 1 0 0.596914 -2.103359 -1.151458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088763 0.000000 3 C 1.478523 2.219092 0.000000 4 H 2.204709 2.770851 1.093812 0.000000 5 C 2.413839 3.175985 1.338230 2.153555 0.000000 6 H 2.652196 3.315952 2.134574 3.130573 1.100793 7 C 1.339370 2.148851 2.403535 3.105335 3.011083 8 H 2.155021 2.572430 3.437524 4.105601 4.036302 9 C 3.770686 4.581473 2.483189 2.813337 1.472464 10 C 2.452978 3.476122 2.754365 3.340891 2.964953 11 O 4.381443 5.229037 3.012140 2.919838 2.433585 12 O 3.378153 4.387497 3.499044 4.194325 3.241135 13 O 4.668273 5.423472 3.573335 4.097615 2.291759 14 O 2.958506 3.946328 2.972643 3.090861 3.477818 15 C 5.993766 6.810680 4.849588 5.220133 3.642804 16 H 6.386215 7.182299 5.088914 5.238279 4.032986 17 H 6.128965 7.048145 5.105253 5.498837 3.957704 18 H 6.642414 7.380842 5.573884 6.041375 4.288519 19 C 4.294666 5.320815 3.973641 3.947837 4.181838 20 H 4.863170 5.802053 4.602794 4.363970 5.023803 21 H 4.862917 5.910237 4.679397 4.838981 4.690791 22 H 4.421383 5.462946 3.733931 3.631459 3.740555 6 7 8 9 10 6 H 0.000000 7 C 3.047934 0.000000 8 H 3.913188 1.088774 0.000000 9 C 2.160107 4.213200 5.266639 0.000000 10 C 3.098699 1.493690 2.192659 3.719582 0.000000 11 O 3.293263 4.775774 5.850823 1.209794 4.105163 12 O 3.113207 2.452927 2.978892 3.738597 1.206154 13 O 2.348175 5.005974 5.970064 1.378265 4.475528 14 O 3.981021 2.308115 2.997844 3.953556 1.377322 15 C 3.748406 6.207041 7.163531 2.415643 5.431290 16 H 4.386260 6.715441 7.732804 2.620941 5.946886 17 H 4.024703 6.109721 7.011063 2.807574 5.118646 18 H 4.173992 6.883343 7.788734 3.251118 6.204965 19 C 4.736879 3.681911 4.347283 4.155627 2.424551 20 H 5.672143 4.294879 4.862741 5.005894 3.243856 21 H 5.038217 4.025142 4.538883 4.645688 2.603589 22 H 4.412763 4.079483 4.921973 3.381386 2.858001 11 12 13 14 15 11 O 0.000000 12 O 4.211763 0.000000 13 O 2.271612 4.158463 0.000000 14 O 3.936345 2.268939 4.978293 0.000000 15 C 2.713299 4.940967 1.450016 5.788686 0.000000 16 H 2.492632 5.606908 2.103988 6.078912 1.095042 17 H 2.967152 4.466850 2.070883 5.459030 1.094896 18 H 3.724478 5.633031 2.001861 6.710992 1.095264 19 C 3.822694 2.722857 5.093071 1.452766 5.550470 20 H 4.516635 3.717008 6.046952 2.003855 6.473643 21 H 4.440663 2.471052 5.347344 2.107642 5.687443 22 H 2.861018 3.027198 4.334228 2.070254 4.666504 16 17 18 19 20 16 H 0.000000 17 H 1.805276 0.000000 18 H 1.816074 1.812844 0.000000 19 C 5.741874 5.031789 6.548143 0.000000 20 H 6.545074 5.978840 7.506564 1.095044 0.000000 21 H 6.017706 4.998040 6.615033 1.094563 1.815454 22 H 4.742263 4.205904 5.711662 1.096974 1.815062 21 22 21 H 0.000000 22 H 1.808244 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3608592 0.6259433 0.5415545 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.1837886209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000352 -0.000034 -0.000134 Rot= 1.000000 0.000011 0.000025 0.000024 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) = -0.213757404889 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9946 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=1.53D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.07D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=4.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.02D-07 Max=6.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.68D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.25D-08 Max=2.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.55D-09 Max=2.55D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132577 -0.000139886 -0.000082239 2 1 -0.000064288 0.000002632 -0.000028081 3 6 -0.000510160 -0.000493852 0.000698083 4 1 -0.000086738 -0.000003311 0.000049076 5 6 -0.000274697 -0.000924754 0.000839025 6 1 0.000004375 -0.000154994 0.000081743 7 6 0.001196746 0.000280467 -0.000738075 8 1 0.000142395 0.000064803 -0.000148674 9 6 -0.000762548 0.000054216 0.000010656 10 6 0.001595863 0.000130706 0.000095534 11 8 -0.001513305 0.001520351 -0.000984821 12 8 0.002572979 0.000777157 0.000917878 13 8 -0.001262650 -0.000425485 -0.000268697 14 8 0.001427699 -0.000724409 0.000310151 15 6 -0.001251382 0.000061391 -0.001208946 16 1 -0.000053038 0.000044323 -0.000118194 17 1 -0.000147561 -0.000014885 -0.000104857 18 1 -0.000128940 0.000006710 -0.000135447 19 6 -0.000529734 -0.000072644 0.000629717 20 1 -0.000094207 -0.000089136 0.000055783 21 1 -0.000097678 0.000011481 0.000063568 22 1 -0.000030555 0.000089121 0.000066817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002572979 RMS 0.000673837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002673477 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.09888 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.636605 2.008273 0.095138 2 1 0 1.956058 3.048295 0.051050 3 6 0 0.447038 1.595698 -0.679778 4 1 0 0.572162 1.476177 -1.759974 5 6 0 -0.647706 1.229125 -0.003103 6 1 0 -0.770216 1.450887 1.068031 7 6 0 2.248105 1.064285 0.822245 8 1 0 3.124999 1.230764 1.445745 9 6 0 -1.679884 0.323453 -0.535010 10 6 0 1.743515 -0.341065 0.790347 11 8 0 -1.665843 -0.377644 -1.520888 12 8 0 1.113996 -0.961857 1.610828 13 8 0 -2.686826 0.263723 0.404163 14 8 0 2.098428 -0.868891 -0.431288 15 6 0 -3.658220 -0.804583 0.270399 16 1 0 -3.980018 -0.908444 -0.771153 17 1 0 -3.198810 -1.729468 0.634136 18 1 0 -4.474635 -0.474041 0.921397 19 6 0 1.616465 -2.199084 -0.761451 20 1 0 2.314773 -2.524429 -1.539662 21 1 0 1.645454 -2.853474 0.115505 22 1 0 0.594679 -2.098205 -1.147558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088871 0.000000 3 C 1.478439 2.218398 0.000000 4 H 2.203998 2.768850 1.093967 0.000000 5 C 2.415533 3.176775 1.338181 2.153069 0.000000 6 H 2.655181 3.319418 2.134833 3.130532 1.100689 7 C 1.339301 2.148565 2.404644 3.105848 3.015641 8 H 2.154988 2.571968 3.438386 4.105343 4.041345 9 C 3.772904 4.581300 2.482612 2.810876 1.472603 10 C 2.452373 3.475558 2.755571 3.343438 2.968669 11 O 4.382956 5.227448 3.010949 2.915902 2.433512 12 O 3.375219 4.384438 3.497541 4.195223 3.241723 13 O 4.672366 5.425395 3.573540 4.095673 2.292571 14 O 2.961161 3.949338 2.977086 3.097457 3.482279 15 C 5.998170 6.812702 4.849467 5.217318 3.643346 16 H 6.387813 7.181143 5.087033 5.233214 4.032792 17 H 6.135345 7.052635 5.106398 5.498013 3.958216 18 H 6.647694 7.383642 5.574087 6.038482 4.289623 19 C 4.293717 5.320759 3.971726 3.949071 4.177820 20 H 4.865991 5.806402 4.604703 4.369220 5.022595 21 H 4.861797 5.910289 4.675875 4.838932 4.684044 22 H 4.415095 5.456783 3.726330 3.626537 3.731544 6 7 8 9 10 6 H 0.000000 7 C 3.052890 0.000000 8 H 3.919672 1.088766 0.000000 9 C 2.160635 4.221383 5.275747 0.000000 10 C 3.099524 1.493532 2.192873 3.730659 0.000000 11 O 3.293657 4.784184 5.860039 1.209830 4.119085 12 O 3.109054 2.452206 2.979760 3.749988 1.206177 13 O 2.350207 5.016895 5.983091 1.378240 4.488076 14 O 3.982267 2.308878 2.997608 3.963343 1.377300 15 C 3.750190 6.219476 7.178868 2.415566 5.446461 16 H 4.387695 6.724589 7.744167 2.619914 5.959785 17 H 4.025045 6.124485 7.029384 2.808651 5.136013 18 H 4.177268 6.897211 7.806135 3.250808 6.220952 19 C 4.729222 3.681934 4.348707 4.156968 2.424140 20 H 5.667483 4.296734 4.865244 5.007699 3.243818 21 H 5.026957 4.026351 4.543082 4.644773 2.603310 22 H 4.400889 4.076185 4.920343 3.378354 2.857068 11 12 13 14 15 11 O 0.000000 12 O 4.228055 0.000000 13 O 2.271470 4.171850 0.000000 14 O 3.949467 2.268917 4.987930 0.000000 15 C 2.713033 4.959388 1.450095 5.799612 0.000000 16 H 2.489831 5.623671 2.104208 6.088069 1.095067 17 H 2.970107 4.488145 2.070706 5.471421 1.094886 18 H 3.723353 5.652086 2.002021 6.722412 1.095258 19 C 3.829874 2.722299 5.093367 1.452828 5.552625 20 H 4.522648 3.716058 6.047168 2.004022 6.473858 21 H 4.446595 2.469141 5.344988 2.107780 5.687786 22 H 2.865251 3.028146 4.330683 2.070149 4.665962 16 17 18 19 20 16 H 0.000000 17 H 1.805326 0.000000 18 H 1.816061 1.812828 0.000000 19 C 5.743385 5.035382 6.550515 0.000000 20 H 6.544189 5.979712 7.507128 1.095033 0.000000 21 H 6.017910 4.999926 6.615637 1.094586 1.815444 22 H 4.741842 4.207250 5.711079 1.096951 1.814976 21 22 21 H 0.000000 22 H 1.808283 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3624821 0.6237059 0.5400030 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0203249613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000348 -0.000029 -0.000140 Rot= 1.000000 0.000012 0.000028 0.000024 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) = -0.214023586727 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9946 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=1.53D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=3.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.01D-07 Max=6.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.67D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.24D-08 Max=2.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.53D-09 Max=2.54D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134932 -0.000135972 -0.000100533 2 1 -0.000060974 0.000001852 -0.000029519 3 6 -0.000505966 -0.000460305 0.000661001 4 1 -0.000087585 0.000002147 0.000046341 5 6 -0.000253230 -0.000912878 0.000816743 6 1 0.000007821 -0.000154674 0.000079305 7 6 0.001125098 0.000272292 -0.000725665 8 1 0.000133999 0.000062966 -0.000144637 9 6 -0.000730307 0.000046250 0.000023524 10 6 0.001527813 0.000123802 0.000091962 11 8 -0.001470533 0.001499018 -0.000944012 12 8 0.002541233 0.000719730 0.000913480 13 8 -0.001191194 -0.000445877 -0.000222818 14 8 0.001326192 -0.000682426 0.000283801 15 6 -0.001243826 0.000100407 -0.001208017 16 1 -0.000051382 0.000050726 -0.000117869 17 1 -0.000151298 -0.000013571 -0.000106483 18 1 -0.000127352 0.000012306 -0.000135852 19 6 -0.000457038 -0.000089864 0.000632043 20 1 -0.000083497 -0.000086364 0.000058157 21 1 -0.000088117 0.000012253 0.000065270 22 1 -0.000024926 0.000078183 0.000063778 ------------------------------------------------------------------- Cartesian Forces: Max 0.002541233 RMS 0.000653775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002690312 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.27605 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635823 2.007634 0.094499 2 1 0 1.952310 3.048621 0.049107 3 6 0 0.444328 1.593316 -0.676346 4 1 0 0.566610 1.476456 -1.757311 5 6 0 -0.648987 1.224285 0.001213 6 1 0 -0.769621 1.441151 1.073457 7 6 0 2.253979 1.065643 0.818438 8 1 0 3.133823 1.234760 1.437048 9 6 0 -1.683724 0.323739 -0.534773 10 6 0 1.751531 -0.340401 0.790812 11 8 0 -1.671669 -0.371733 -1.524696 12 8 0 1.124117 -0.959096 1.614516 13 8 0 -2.691466 0.261914 0.403367 14 8 0 2.103578 -0.871510 -0.430206 15 6 0 -3.664863 -0.803951 0.263947 16 1 0 -3.983373 -0.905056 -0.778914 17 1 0 -3.208519 -1.730455 0.627390 18 1 0 -4.482828 -0.473091 0.912823 19 6 0 1.614201 -2.199631 -0.758048 20 1 0 2.310127 -2.530074 -1.536230 21 1 0 1.640100 -2.852913 0.119859 22 1 0 0.592796 -2.093582 -1.143706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088980 0.000000 3 C 1.478351 2.217702 0.000000 4 H 2.203308 2.766769 1.094118 0.000000 5 C 2.417167 3.177616 1.338136 2.152597 0.000000 6 H 2.658086 3.322975 2.135096 3.130496 1.100586 7 C 1.339235 2.148273 2.405755 3.106520 3.019973 8 H 2.154942 2.571467 3.439241 4.105232 4.046156 9 C 3.775033 4.581118 2.482030 2.808444 1.472734 10 C 2.451838 3.475041 2.756919 3.346333 2.972238 11 O 4.384369 5.225792 3.009745 2.912011 2.433424 12 O 3.372503 4.381575 3.496422 4.196659 3.242498 13 O 4.676362 5.427328 3.573739 4.093739 2.293383 14 O 2.963710 3.952221 2.981454 3.104259 3.486415 15 C 6.002582 6.814770 4.849380 5.214508 3.643937 16 H 6.389208 7.179799 5.084970 5.227926 4.032471 17 H 6.142063 7.057488 5.107884 5.497516 3.959014 18 H 6.652935 7.386438 5.574259 6.035493 4.290741 19 C 4.292830 5.320711 3.970104 3.950898 4.173930 20 H 4.868753 5.810608 4.606838 4.375045 5.021483 21 H 4.860615 5.910210 4.672555 4.839379 4.677343 22 H 4.409199 5.450994 3.719367 3.622481 3.723050 6 7 8 9 10 6 H 0.000000 7 C 3.057482 0.000000 8 H 3.925769 1.088763 0.000000 9 C 2.161157 4.229315 5.284581 0.000000 10 C 3.100004 1.493378 2.193054 3.741556 0.000000 11 O 3.294031 4.792394 5.869029 1.209866 4.132901 12 O 3.104862 2.451509 2.980506 3.761526 1.206200 13 O 2.352256 5.027493 5.995741 1.378213 4.500347 14 O 3.983048 2.309609 2.997401 3.972809 1.377279 15 C 3.752095 6.231816 7.194069 2.415481 5.461666 16 H 4.389097 6.733480 7.755242 2.618765 5.972605 17 H 4.025704 6.139508 7.047933 2.809864 5.153742 18 H 4.180674 6.910947 7.823358 3.250455 6.236965 19 C 4.721473 3.681934 4.350028 4.158552 2.423750 20 H 5.662679 4.298464 4.867529 5.009791 3.243735 21 H 5.015485 4.027398 4.547006 4.644078 2.602942 22 H 4.389343 4.073112 4.918839 3.375912 2.856339 11 12 13 14 15 11 O 0.000000 12 O 4.244534 0.000000 13 O 2.271326 4.185262 0.000000 14 O 3.962345 2.268899 4.997193 0.000000 15 C 2.712725 4.978196 1.450175 5.810449 0.000000 16 H 2.486886 5.640734 2.104431 6.097024 1.095093 17 H 2.973131 4.510116 2.070523 5.484038 1.094875 18 H 3.722148 5.671543 2.002188 6.733737 1.095251 19 C 3.837434 2.721796 5.093805 1.452886 5.555259 20 H 4.529158 3.715076 6.047574 2.004192 6.474615 21 H 4.452935 2.467140 5.342750 2.107923 5.688728 22 H 2.870143 3.029381 4.327605 2.070026 4.666079 16 17 18 19 20 16 H 0.000000 17 H 1.805373 0.000000 18 H 1.816046 1.812815 0.000000 19 C 5.745363 5.039662 6.553359 0.000000 20 H 6.543879 5.981312 7.508214 1.095021 0.000000 21 H 6.018753 5.002660 6.616841 1.094609 1.815432 22 H 4.742045 4.209351 5.711152 1.096926 1.814890 21 22 21 H 0.000000 22 H 1.808321 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3640765 0.6214799 0.5384569 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8566467943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000343 -0.000024 -0.000145 Rot= 1.000000 0.000013 0.000031 0.000025 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) = -0.214282196088 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9946 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=1.53D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.03D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.82D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=3.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.00D-07 Max=6.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.67D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.24D-08 Max=2.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.51D-09 Max=2.54D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137196 -0.000131849 -0.000115861 2 1 -0.000057956 0.000001194 -0.000030642 3 6 -0.000500888 -0.000429595 0.000626578 4 1 -0.000088133 0.000007105 0.000043920 5 6 -0.000232674 -0.000902301 0.000794219 6 1 0.000010981 -0.000154360 0.000076771 7 6 0.001057946 0.000264384 -0.000712197 8 1 0.000126113 0.000061152 -0.000140593 9 6 -0.000699927 0.000038197 0.000034190 10 6 0.001463067 0.000117626 0.000088454 11 8 -0.001431354 0.001477806 -0.000906419 12 8 0.002508995 0.000666441 0.000907439 13 8 -0.001123968 -0.000464204 -0.000181370 14 8 0.001229165 -0.000640809 0.000258006 15 6 -0.001235175 0.000137663 -0.001203950 16 1 -0.000049954 0.000056686 -0.000117106 17 1 -0.000154556 -0.000012107 -0.000107903 18 1 -0.000125515 0.000017638 -0.000135726 19 6 -0.000387265 -0.000107307 0.000634037 20 1 -0.000073196 -0.000083807 0.000060356 21 1 -0.000078824 0.000012885 0.000066860 22 1 -0.000019686 0.000067561 0.000060938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002508995 RMS 0.000634973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002724908 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.45323 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635008 2.006998 0.093769 2 1 0 1.948642 3.048904 0.047047 3 6 0 0.441574 1.591030 -0.673001 4 1 0 0.560880 1.477053 -1.754753 5 6 0 -0.650197 1.219362 0.005528 6 1 0 -0.768815 1.431166 1.078904 7 6 0 2.259660 1.067001 0.814598 8 1 0 3.142385 1.238754 1.428361 9 6 0 -1.687509 0.323991 -0.534473 10 6 0 1.759428 -0.339750 0.791269 11 8 0 -1.677505 -0.365745 -1.528468 12 8 0 1.134386 -0.956471 1.618282 13 8 0 -2.695964 0.259986 0.402712 14 8 0 2.108480 -0.874037 -0.429200 15 6 0 -3.671644 -0.803102 0.257344 16 1 0 -3.986755 -0.901200 -0.786865 17 1 0 -3.218689 -1.731411 0.620385 18 1 0 -4.491138 -0.471777 0.904038 19 6 0 1.612247 -2.200286 -0.754542 20 1 0 2.305982 -2.535697 -1.532539 21 1 0 1.635192 -2.852283 0.124433 22 1 0 0.591262 -2.089509 -1.139902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089090 0.000000 3 C 1.478259 2.217007 0.000000 4 H 2.202641 2.764612 1.094264 0.000000 5 C 2.418743 3.178507 1.338096 2.152138 0.000000 6 H 2.660909 3.326616 2.135361 3.130464 1.100485 7 C 1.339171 2.147977 2.406864 3.107340 3.024082 8 H 2.154882 2.570931 3.440087 4.105261 4.050741 9 C 3.777078 4.580929 2.481445 2.806045 1.472857 10 C 2.451369 3.474571 2.758394 3.349555 2.975652 11 O 4.385693 5.224080 3.008536 2.908174 2.433325 12 O 3.370002 4.378906 3.495673 4.198609 3.243449 13 O 4.680258 5.429266 3.573930 4.091814 2.294193 14 O 2.966148 3.954974 2.985728 3.111235 3.490216 15 C 6.006994 6.816875 4.849327 5.211708 3.644574 16 H 6.390411 7.178277 5.082742 5.222440 4.032033 17 H 6.149098 7.062680 5.109696 5.497333 3.960084 18 H 6.658118 7.389208 5.574394 6.032412 4.291865 19 C 4.292015 5.320686 3.968779 3.953305 4.170174 20 H 4.871464 5.814684 4.609198 4.381429 5.020469 21 H 4.859377 5.910012 4.669438 4.840313 4.670699 22 H 4.403716 5.445605 3.713054 3.619299 3.715085 6 7 8 9 10 6 H 0.000000 7 C 3.061720 0.000000 8 H 3.931491 1.088764 0.000000 9 C 2.161671 4.237003 5.293145 0.000000 10 C 3.100143 1.493226 2.193201 3.752268 0.000000 11 O 3.294388 4.800415 5.877805 1.209901 4.146609 12 O 3.100631 2.450834 2.981131 3.773199 1.206222 13 O 2.354316 5.037771 6.008016 1.378185 4.512336 14 O 3.983361 2.310307 2.997228 3.981945 1.377260 15 C 3.754109 6.244052 7.209123 2.415389 5.476889 16 H 4.390463 6.742121 7.766033 2.617504 5.985345 17 H 4.026664 6.154766 7.066680 2.811208 5.171806 18 H 4.184192 6.924530 7.840376 3.250061 6.252977 19 C 4.713643 3.681917 4.351251 4.160384 2.423384 20 H 5.657740 4.300074 4.869598 5.012178 3.243608 21 H 5.003818 4.028284 4.550653 4.643620 2.602484 22 H 4.378135 4.070280 4.917473 3.374066 2.855817 11 12 13 14 15 11 O 0.000000 12 O 4.261188 0.000000 13 O 2.271178 4.198686 0.000000 14 O 3.974976 2.268885 5.006074 0.000000 15 C 2.712378 4.997360 1.450255 5.821187 0.000000 16 H 2.483812 5.658081 2.104658 6.105781 1.095121 17 H 2.976216 4.532725 2.070335 5.496859 1.094863 18 H 3.720868 5.691362 2.002362 6.744947 1.095244 19 C 3.845383 2.721346 5.094395 1.452939 5.558376 20 H 4.536175 3.714064 6.048182 2.004365 6.475924 21 H 4.459699 2.465055 5.340652 2.108072 5.690283 22 H 2.875700 3.030898 4.325001 2.069884 4.666852 16 17 18 19 20 16 H 0.000000 17 H 1.805417 0.000000 18 H 1.816029 1.812805 0.000000 19 C 5.747825 5.044622 6.556672 0.000000 20 H 6.544170 5.983641 7.509829 1.095011 0.000000 21 H 6.020256 5.006245 6.618649 1.094634 1.815419 22 H 4.742884 4.212193 5.711877 1.096898 1.814804 21 22 21 H 0.000000 22 H 1.808358 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3656408 0.6192664 0.5369172 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.6928439810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000337 -0.000020 -0.000150 Rot= 1.000000 0.000014 0.000033 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214533726158 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9946 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=1.53D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.82D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=3.94D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.98D-07 Max=6.36D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.67D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.23D-08 Max=2.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.49D-09 Max=2.53D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139461 -0.000127600 -0.000128543 2 1 -0.000055222 0.000000644 -0.000031479 3 6 -0.000495131 -0.000401475 0.000594555 4 1 -0.000088426 0.000011621 0.000041777 5 6 -0.000213077 -0.000892875 0.000771481 6 1 0.000013878 -0.000154056 0.000074152 7 6 0.000994940 0.000256791 -0.000697812 8 1 0.000118702 0.000059381 -0.000136545 9 6 -0.000671349 0.000030173 0.000042811 10 6 0.001401553 0.000112037 0.000085059 11 8 -0.001395465 0.001456872 -0.000871850 12 8 0.002476441 0.000616908 0.000899859 13 8 -0.001060839 -0.000480539 -0.000144134 14 8 0.001136956 -0.000599955 0.000233072 15 6 -0.001225439 0.000173146 -0.001196939 16 1 -0.000048737 0.000062213 -0.000115945 17 1 -0.000157342 -0.000010505 -0.000109127 18 1 -0.000123450 0.000022696 -0.000135097 19 6 -0.000320548 -0.000124744 0.000635692 20 1 -0.000063341 -0.000081432 0.000062377 21 1 -0.000069829 0.000013384 0.000068320 22 1 -0.000014813 0.000057312 0.000058315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002476441 RMS 0.000617364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002780542 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.63041 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.634161 2.006366 0.092956 2 1 0 1.945048 3.049148 0.044885 3 6 0 0.438782 1.588835 -0.669740 4 1 0 0.554990 1.477955 -1.752294 5 6 0 -0.651334 1.214355 0.009831 6 1 0 -0.767804 1.420937 1.084358 7 6 0 2.265148 1.068358 0.810736 8 1 0 3.150684 1.242741 1.419699 9 6 0 -1.691239 0.324206 -0.534118 10 6 0 1.767201 -0.339109 0.791717 11 8 0 -1.683353 -0.359684 -1.532204 12 8 0 1.144793 -0.953979 1.622118 13 8 0 -2.700322 0.257944 0.402189 14 8 0 2.113134 -0.876466 -0.428273 15 6 0 -3.678554 -0.802035 0.250611 16 1 0 -3.990172 -0.896884 -0.794977 17 1 0 -3.229294 -1.732326 0.613136 18 1 0 -4.499541 -0.470099 0.895080 19 6 0 1.610608 -2.201054 -0.750934 20 1 0 2.302346 -2.541299 -1.528597 21 1 0 1.630746 -2.851590 0.129222 22 1 0 0.590071 -2.085998 -1.136142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089200 0.000000 3 C 1.478164 2.216312 0.000000 4 H 2.201994 2.762383 1.094405 0.000000 5 C 2.420263 3.179448 1.338060 2.151693 0.000000 6 H 2.663652 3.330337 2.135627 3.130436 1.100386 7 C 1.339109 2.147678 2.407970 3.108301 3.027975 8 H 2.154811 2.570365 3.440923 4.105423 4.055105 9 C 3.779043 4.580735 2.480860 2.803682 1.472973 10 C 2.450963 3.474143 2.759986 3.353084 2.978910 11 O 4.386940 5.222321 3.007329 2.904400 2.433215 12 O 3.367709 4.376426 3.495279 4.201051 3.244567 13 O 4.684052 5.431201 3.574112 4.089900 2.294999 14 O 2.968471 3.957598 2.989895 3.118356 3.493673 15 C 6.011398 6.819005 4.849305 5.208922 3.645252 16 H 6.391432 7.176585 5.080366 5.216782 4.031487 17 H 6.156427 7.068183 5.111816 5.497451 3.961412 18 H 6.663226 7.391932 5.574487 6.029244 4.292989 19 C 4.291281 5.320695 3.967749 3.956281 4.166553 20 H 4.874132 5.818643 4.611780 4.388360 5.019554 21 H 4.858093 5.909705 4.666529 4.841727 4.664124 22 H 4.398665 5.440636 3.707401 3.616993 3.707651 6 7 8 9 10 6 H 0.000000 7 C 3.065613 0.000000 8 H 3.936847 1.088769 0.000000 9 C 2.162178 4.244455 5.301446 0.000000 10 C 3.099944 1.493077 2.193317 3.762796 0.000000 11 O 3.294729 4.808257 5.886376 1.209936 4.160211 12 O 3.096359 2.450181 2.981637 3.784995 1.206244 13 O 2.356380 5.047730 6.019919 1.378155 4.524043 14 O 3.983204 2.310973 2.997091 3.990748 1.377243 15 C 3.756221 6.256173 7.224013 2.415292 5.492116 16 H 4.391793 6.750520 7.776543 2.616142 5.998004 17 H 4.027908 6.170233 7.085598 2.812673 5.190174 18 H 4.187804 6.937938 7.857162 3.249629 6.268963 19 C 4.705737 3.681888 4.352380 4.162468 2.423042 20 H 5.652669 4.301568 4.871456 5.014861 3.243436 21 H 4.991975 4.029011 4.554020 4.643413 2.601938 22 H 4.367269 4.067700 4.916256 3.372817 2.855503 11 12 13 14 15 11 O 0.000000 12 O 4.278007 0.000000 13 O 2.271029 4.212113 0.000000 14 O 3.987360 2.268876 5.014570 0.000000 15 C 2.711997 5.016851 1.450334 5.831815 0.000000 16 H 2.480625 5.675691 2.104887 6.114346 1.095151 17 H 2.979356 4.555931 2.070142 5.509861 1.094852 18 H 3.719518 5.711500 2.002543 6.756024 1.095236 19 C 3.853726 2.720948 5.095143 1.452988 5.561976 20 H 4.543705 3.713020 6.048999 2.004540 6.477792 21 H 4.466899 2.462888 5.338714 2.108225 5.692458 22 H 2.881923 3.032686 4.322871 2.069726 4.668276 16 17 18 19 20 16 H 0.000000 17 H 1.805458 0.000000 18 H 1.816010 1.812798 0.000000 19 C 5.750785 5.050252 6.560449 0.000000 20 H 6.545081 5.986694 7.511974 1.095001 0.000000 21 H 6.022436 5.010680 6.621062 1.094659 1.815404 22 H 4.744366 4.215757 5.713243 1.096867 1.814719 21 22 21 H 0.000000 22 H 1.808392 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3671739 0.6170664 0.5353845 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5290006181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000331 -0.000015 -0.000153 Rot= 1.000000 0.000015 0.000035 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214778638710 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9946 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=1.53D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=1.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=3.91D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.97D-07 Max=6.33D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.67D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.23D-08 Max=2.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.47D-09 Max=2.53D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141783 -0.000123290 -0.000138873 2 1 -0.000052750 0.000000186 -0.000032060 3 6 -0.000488878 -0.000375706 0.000564705 4 1 -0.000088501 0.000015736 0.000039885 5 6 -0.000194468 -0.000884449 0.000748564 6 1 0.000016528 -0.000153757 0.000071460 7 6 0.000935744 0.000249509 -0.000682648 8 1 0.000111730 0.000057663 -0.000132502 9 6 -0.000644521 0.000022276 0.000049535 10 6 0.001343198 0.000106937 0.000081831 11 8 -0.001362582 0.001436339 -0.000840118 12 8 0.002443709 0.000570808 0.000890862 13 8 -0.001001662 -0.000494964 -0.000110876 14 8 0.001049806 -0.000560209 0.000209235 15 6 -0.001214644 0.000206849 -0.001187190 16 1 -0.000047714 0.000067320 -0.000114425 17 1 -0.000159670 -0.000008782 -0.000110161 18 1 -0.000121179 0.000027473 -0.000133993 19 6 -0.000256972 -0.000141970 0.000636997 20 1 -0.000053960 -0.000079208 0.000064213 21 1 -0.000061155 0.000013758 0.000069638 22 1 -0.000010277 0.000047479 0.000055920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443709 RMS 0.000600878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002858634 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.80759 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.633280 2.005740 0.092072 2 1 0 1.941520 3.049358 0.042637 3 6 0 0.435958 1.586727 -0.666563 4 1 0 0.548955 1.479152 -1.749928 5 6 0 -0.652398 1.209264 0.014113 6 1 0 -0.766598 1.410466 1.089805 7 6 0 2.270445 1.069715 0.806862 8 1 0 3.158721 1.246717 1.411078 9 6 0 -1.694915 0.324384 -0.533717 10 6 0 1.774848 -0.338478 0.792155 11 8 0 -1.689215 -0.353557 -1.535910 12 8 0 1.155325 -0.951619 1.626014 13 8 0 -2.704540 0.255795 0.401792 14 8 0 2.117538 -0.878794 -0.427425 15 6 0 -3.685580 -0.800750 0.243767 16 1 0 -3.993632 -0.892121 -0.803218 17 1 0 -3.240307 -1.733190 0.605654 18 1 0 -4.508013 -0.468059 0.885984 19 6 0 1.609284 -2.201938 -0.747228 20 1 0 2.299221 -2.546879 -1.524410 21 1 0 1.626772 -2.850844 0.134220 22 1 0 0.589216 -2.083057 -1.132422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089309 0.000000 3 C 1.478066 2.215620 0.000000 4 H 2.201368 2.760085 1.094541 0.000000 5 C 2.421730 3.180436 1.338027 2.151262 0.000000 6 H 2.666314 3.334131 2.135892 3.130412 1.100290 7 C 1.339048 2.147375 2.409072 3.109396 3.031656 8 H 2.154730 2.569771 3.441749 4.105711 4.059254 9 C 3.780932 4.580538 2.480277 2.801359 1.473082 10 C 2.450616 3.473758 2.761684 3.356900 2.982009 11 O 4.388118 5.220525 3.006132 2.900695 2.433099 12 O 3.365619 4.374129 3.495226 4.203965 3.245844 13 O 4.687741 5.433126 3.574282 4.087998 2.295797 14 O 2.970676 3.960091 2.993943 3.125600 3.496782 15 C 6.015784 6.821146 4.849311 5.206156 3.645969 16 H 6.392283 7.174731 5.077857 5.210979 4.030843 17 H 6.164025 7.073972 5.114226 5.497855 3.962982 18 H 6.668242 7.394589 5.574531 6.025993 4.294105 19 C 4.290636 5.320750 3.967012 3.959814 4.163069 20 H 4.876765 5.822496 4.614580 4.395818 5.018737 21 H 4.856771 5.909301 4.663832 4.843611 4.657630 22 H 4.394055 5.436100 3.702409 3.615560 3.700747 6 7 8 9 10 6 H 0.000000 7 C 3.069169 0.000000 8 H 3.941847 1.088779 0.000000 9 C 2.162676 4.251676 5.309492 0.000000 10 C 3.099411 1.492930 2.193403 3.773139 0.000000 11 O 3.295054 4.815932 5.894752 1.209970 4.173709 12 O 3.092047 2.449550 2.982026 3.796905 1.206264 13 O 2.358442 5.057373 6.031452 1.378123 4.535467 14 O 3.982579 2.311608 2.996991 3.999216 1.377226 15 C 3.758419 6.268169 7.238728 2.415192 5.507331 16 H 4.393085 6.758686 7.786777 2.614693 6.010583 17 H 4.029418 6.185883 7.104654 2.814252 5.208818 18 H 4.191490 6.951152 7.873690 3.249160 6.284898 19 C 4.697762 3.681853 4.353420 4.164807 2.422724 20 H 5.647472 4.302953 4.873110 5.017843 3.243219 21 H 4.979972 4.029583 4.557109 4.643470 2.601304 22 H 4.356745 4.065382 4.915196 3.372162 2.855394 11 12 13 14 15 11 O 0.000000 12 O 4.294980 0.000000 13 O 2.270877 4.225533 0.000000 14 O 3.999498 2.268870 5.022682 0.000000 15 C 2.711586 5.036638 1.450413 5.842325 0.000000 16 H 2.477342 5.693547 2.105118 6.122728 1.095182 17 H 2.982544 4.579690 2.069944 5.523020 1.094840 18 H 3.718105 5.731917 2.002729 6.766955 1.095228 19 C 3.862464 2.720599 5.096055 1.453033 5.566056 20 H 4.551749 3.711944 6.050030 2.004718 6.480220 21 H 4.474544 2.460643 5.336952 2.108383 5.695257 22 H 2.888810 3.034733 4.321212 2.069551 4.670341 16 17 18 19 20 16 H 0.000000 17 H 1.805497 0.000000 18 H 1.815990 1.812794 0.000000 19 C 5.754253 5.056535 6.564682 0.000000 20 H 6.546628 5.990462 7.514648 1.094992 0.000000 21 H 6.025307 5.015960 6.624077 1.094686 1.815389 22 H 4.746494 4.220019 5.715237 1.096834 1.814635 21 22 21 H 0.000000 22 H 1.808425 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3686746 0.6148807 0.5338599 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3651931498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000324 -0.000012 -0.000155 Rot= 1.000000 0.000016 0.000037 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215017363272 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9946 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=1.53D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=1.93D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=3.89D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.95D-07 Max=6.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.67D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.22D-08 Max=2.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=2.52D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144207 -0.000118986 -0.000147117 2 1 -0.000050523 -0.000000193 -0.000032413 3 6 -0.000482279 -0.000352076 0.000536828 4 1 -0.000088394 0.000019488 0.000038215 5 6 -0.000176860 -0.000876862 0.000725508 6 1 0.000018945 -0.000153460 0.000068708 7 6 0.000880079 0.000242531 -0.000666832 8 1 0.000105163 0.000056008 -0.000128475 9 6 -0.000619395 0.000014584 0.000054488 10 6 0.001287920 0.000102242 0.000078796 11 8 -0.001332441 0.001416305 -0.000811019 12 8 0.002410906 0.000527860 0.000880579 13 8 -0.000946274 -0.000507564 -0.000081356 14 8 0.000967852 -0.000521872 0.000186688 15 6 -0.001202832 0.000238757 -0.001174912 16 1 -0.000046869 0.000072021 -0.000112588 17 1 -0.000161553 -0.000006957 -0.000111009 18 1 -0.000118726 0.000031963 -0.000132447 19 6 -0.000196579 -0.000158797 0.000637933 20 1 -0.000045068 -0.000077107 0.000065861 21 1 -0.000052816 0.000014017 0.000070804 22 1 -0.000006051 0.000038097 0.000053760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002410906 RMS 0.000585440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002958979 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.98477 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.632364 2.005121 0.091126 2 1 0 1.938052 3.049538 0.040316 3 6 0 0.433107 1.584703 -0.663467 4 1 0 0.542790 1.480633 -1.747648 5 6 0 -0.653391 1.204088 0.018365 6 1 0 -0.765202 1.399760 1.095231 7 6 0 2.275552 1.071069 0.802985 8 1 0 3.166493 1.250679 1.402514 9 6 0 -1.698537 0.324523 -0.533278 10 6 0 1.782368 -0.337857 0.792583 11 8 0 -1.695095 -0.347367 -1.539588 12 8 0 1.165970 -0.949387 1.629962 13 8 0 -2.708621 0.253545 0.401510 14 8 0 2.121697 -0.881016 -0.426655 15 6 0 -3.692710 -0.799250 0.236833 16 1 0 -3.997145 -0.886924 -0.811560 17 1 0 -3.251698 -1.733995 0.597954 18 1 0 -4.516530 -0.465664 0.876789 19 6 0 1.608277 -2.202939 -0.743428 20 1 0 2.296604 -2.552436 -1.519989 21 1 0 1.623277 -2.850051 0.139419 22 1 0 0.588688 -2.080688 -1.128737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089419 0.000000 3 C 1.477965 2.214930 0.000000 4 H 2.200761 2.757723 1.094673 0.000000 5 C 2.423143 3.181469 1.337998 2.150843 0.000000 6 H 2.668897 3.337993 2.136157 3.130390 1.100195 7 C 1.338988 2.147071 2.410168 3.110617 3.035133 8 H 2.154639 2.569152 3.442564 4.106119 4.063194 9 C 3.782749 4.580338 2.479699 2.799076 1.473185 10 C 2.450324 3.473412 2.763480 3.360987 2.984950 11 O 4.389239 5.218699 3.004950 2.897068 2.432977 12 O 3.363727 4.372012 3.495500 4.207327 3.247272 13 O 4.691323 5.435035 3.574439 4.086110 2.296585 14 O 2.972765 3.962454 2.997863 3.132946 3.499544 15 C 6.020145 6.823289 4.849344 5.203411 3.646718 16 H 6.392975 7.172725 5.075234 5.205054 4.030111 17 H 6.171865 7.080018 5.116905 5.498529 3.964777 18 H 6.673151 7.397159 5.574522 6.022662 4.295208 19 C 4.290085 5.320857 3.966566 3.963889 4.159723 20 H 4.879368 5.826253 4.617593 4.403787 5.018015 21 H 4.855421 5.908812 4.661348 4.845956 4.651227 22 H 4.389893 5.432006 3.698077 3.614992 3.694368 6 7 8 9 10 6 H 0.000000 7 C 3.072399 0.000000 8 H 3.946502 1.088792 0.000000 9 C 2.163166 4.258675 5.317289 0.000000 10 C 3.098552 1.492786 2.193459 3.783299 0.000000 11 O 3.295364 4.823448 5.902944 1.210004 4.187107 12 O 3.087695 2.448940 2.982301 3.808918 1.206284 13 O 2.360495 5.066706 6.042620 1.378091 4.546612 14 O 3.981490 2.312211 2.996928 4.007353 1.377209 15 C 3.760691 6.280030 7.253254 2.415091 5.522520 16 H 4.394340 6.766625 7.796741 2.613167 6.023082 17 H 4.031174 6.201686 7.123817 2.815935 5.227705 18 H 4.195234 6.964150 7.889934 3.248657 6.300758 19 C 4.689724 3.681817 4.354375 4.167402 2.422430 20 H 5.642153 4.304235 4.874568 5.021120 3.242959 21 H 4.967827 4.030008 4.559924 4.643801 2.600587 22 H 4.346559 4.063328 4.914297 3.372093 2.855486 11 12 13 14 15 11 O 0.000000 12 O 4.312096 0.000000 13 O 2.270724 4.238938 0.000000 14 O 4.011397 2.268868 5.030413 0.000000 15 C 2.711150 5.056691 1.450492 5.852711 0.000000 16 H 2.473980 5.711627 2.105350 6.130939 1.095214 17 H 2.985772 4.603959 2.069743 5.536314 1.094828 18 H 3.716634 5.752570 2.002920 6.777724 1.095219 19 C 3.871599 2.720295 5.097136 1.453075 5.570611 20 H 4.560304 3.710834 6.051278 2.004898 6.483206 21 H 4.482642 2.458327 5.335385 2.108545 5.698683 22 H 2.896354 3.037024 4.320017 2.069360 4.673032 16 17 18 19 20 16 H 0.000000 17 H 1.805533 0.000000 18 H 1.815969 1.812791 0.000000 19 C 5.758236 5.063454 6.569360 0.000000 20 H 6.548822 5.994930 7.517843 1.094984 0.000000 21 H 6.028877 5.022073 6.627688 1.094713 1.815373 22 H 4.749267 4.224952 5.717840 1.096800 1.814552 21 22 21 H 0.000000 22 H 1.808456 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3701419 0.6127101 0.5323438 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2014888177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000317 -0.000008 -0.000157 Rot= 1.000000 0.000017 0.000039 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215250296608 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9946 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=1.53D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=1.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=3.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.93D-07 Max=6.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.66D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.22D-08 Max=2.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.45D-09 Max=2.51D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146753 -0.000114746 -0.000153510 2 1 -0.000048521 -0.000000505 -0.000032565 3 6 -0.000475454 -0.000330406 0.000510749 4 1 -0.000088131 0.000022909 0.000036745 5 6 -0.000160291 -0.000869980 0.000702339 6 1 0.000021143 -0.000153156 0.000065904 7 6 0.000827686 0.000235858 -0.000650499 8 1 0.000098977 0.000054421 -0.000124474 9 6 -0.000595893 0.000007183 0.000057817 10 6 0.001235626 0.000097873 0.000075948 11 8 -0.001304793 0.001396844 -0.000784363 12 8 0.002378100 0.000487809 0.000869161 13 8 -0.000894511 -0.000518431 -0.000055323 14 8 0.000891152 -0.000485175 0.000165589 15 6 -0.001190055 0.000268867 -0.001160322 16 1 -0.000046187 0.000076330 -0.000110470 17 1 -0.000163008 -0.000005047 -0.000111680 18 1 -0.000116113 0.000036161 -0.000130494 19 6 -0.000139361 -0.000175068 0.000638485 20 1 -0.000036678 -0.000075103 0.000067319 21 1 -0.000044824 0.000014170 0.000071810 22 1 -0.000002110 0.000029191 0.000051835 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378100 RMS 0.000570976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003079856 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 11.16196 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631413 2.004510 0.090127 2 1 0 1.934636 3.049692 0.037937 3 6 0 0.430233 1.582757 -0.660451 4 1 0 0.536508 1.482386 -1.745449 5 6 0 -0.654312 1.198827 0.022578 6 1 0 -0.763626 1.388825 1.100623 7 6 0 2.280471 1.072420 0.799115 8 1 0 3.174001 1.254625 1.394019 9 6 0 -1.702106 0.324624 -0.532809 10 6 0 1.789761 -0.337244 0.793001 11 8 0 -1.700995 -0.341119 -1.543241 12 8 0 1.176717 -0.947281 1.633953 13 8 0 -2.712568 0.251199 0.401334 14 8 0 2.125616 -0.883131 -0.425961 15 6 0 -3.699934 -0.797537 0.229828 16 1 0 -4.000715 -0.881306 -0.819971 17 1 0 -3.263438 -1.734731 0.590049 18 1 0 -4.525069 -0.462920 0.867532 19 6 0 1.607583 -2.204058 -0.739536 20 1 0 2.294490 -2.557968 -1.515344 21 1 0 1.620266 -2.849219 0.144809 22 1 0 0.588477 -2.078888 -1.125080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089529 0.000000 3 C 1.477862 2.214243 0.000000 4 H 2.200174 2.755299 1.094801 0.000000 5 C 2.424506 3.182544 1.337972 2.150437 0.000000 6 H 2.671401 3.341916 2.136420 3.130372 1.100104 7 C 1.338930 2.146764 2.411257 3.111958 3.038411 8 H 2.154540 2.568511 3.443368 4.106641 4.066934 9 C 3.784497 4.580136 2.479126 2.796838 1.473282 10 C 2.450085 3.473103 2.765365 3.365326 2.987735 11 O 4.390308 5.216851 3.003789 2.893523 2.432852 12 O 3.362026 4.370068 3.496087 4.211117 3.248843 13 O 4.694797 5.436922 3.574581 4.084237 2.297362 14 O 2.974736 3.964690 3.001652 3.140379 3.501962 15 C 6.024470 6.825421 4.849399 5.200693 3.647497 16 H 6.393519 7.170575 5.072510 5.199033 4.029300 17 H 6.179920 7.086290 5.119833 5.499453 3.966778 18 H 6.677937 7.399625 5.574455 6.019256 4.296290 19 C 4.289634 5.321026 3.966407 3.968492 4.156515 20 H 4.881948 5.829925 4.620812 4.412245 5.017385 21 H 4.854050 5.908249 4.659082 4.848753 4.644925 22 H 4.386181 5.428359 3.694397 3.615277 3.688504 6 7 8 9 10 6 H 0.000000 7 C 3.075313 0.000000 8 H 3.950823 1.088809 0.000000 9 C 2.163647 4.265459 5.324847 0.000000 10 C 3.097375 1.492644 2.193489 3.793280 0.000000 11 O 3.295661 4.830817 5.910963 1.210036 4.200406 12 O 3.083304 2.448350 2.982465 3.821024 1.206303 13 O 2.362535 5.075734 6.053427 1.378059 4.557481 14 O 3.979945 2.312784 2.996905 4.015164 1.377193 15 C 3.763025 6.291746 7.267578 2.414989 5.537669 16 H 4.395557 6.774348 7.806441 2.611577 6.035503 17 H 4.033156 6.217615 7.143056 2.817714 5.246807 18 H 4.199017 6.976914 7.905873 3.248122 6.316520 19 C 4.681626 3.681784 4.355251 4.170253 2.422159 20 H 5.636713 4.305419 4.875838 5.024689 3.242657 21 H 4.955556 4.030290 4.562472 4.644416 2.599788 22 H 4.336700 4.061541 4.913563 3.372599 2.855773 11 12 13 14 15 11 O 0.000000 12 O 4.329344 0.000000 13 O 2.270571 4.252322 0.000000 14 O 4.023063 2.268870 5.037771 0.000000 15 C 2.710691 5.076979 1.450570 5.862970 0.000000 16 H 2.470554 5.729913 2.105583 6.138989 1.095247 17 H 2.989032 4.628693 2.069538 5.549721 1.094815 18 H 3.715112 5.773420 2.003114 6.788322 1.095209 19 C 3.881130 2.720034 5.098389 1.453113 5.575634 20 H 4.569365 3.709690 6.052743 2.005082 6.486745 21 H 4.491197 2.455943 5.334027 2.108711 5.702732 22 H 2.904545 3.039543 4.319275 2.069154 4.676334 16 17 18 19 20 16 H 0.000000 17 H 1.805566 0.000000 18 H 1.815946 1.812791 0.000000 19 C 5.762738 5.070987 6.574469 0.000000 20 H 6.551668 6.000081 7.521550 1.094976 0.000000 21 H 6.033152 5.029005 6.631885 1.094742 1.815355 22 H 4.752681 4.230527 5.721032 1.096763 1.814471 21 22 21 H 0.000000 22 H 1.808485 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3715748 0.6105553 0.5308370 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0379452352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000309 -0.000004 -0.000157 Rot= 1.000000 0.000018 0.000041 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215477802672 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9945 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=1.54D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=1.92D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=3.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.92D-07 Max=6.23D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.66D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.21D-08 Max=2.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.45D-09 Max=2.50D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149431 -0.000110613 -0.000158272 2 1 -0.000046727 -0.000000761 -0.000032539 3 6 -0.000468511 -0.000310521 0.000486308 4 1 -0.000087736 0.000026023 0.000035453 5 6 -0.000144750 -0.000863649 0.000679100 6 1 0.000023129 -0.000152837 0.000063057 7 6 0.000778340 0.000229454 -0.000633769 8 1 0.000093143 0.000052905 -0.000120508 9 6 -0.000573973 0.000000121 0.000059668 10 6 0.001186198 0.000093774 0.000073341 11 8 -0.001279409 0.001378005 -0.000759961 12 8 0.002345357 0.000450461 0.000856724 13 8 -0.000846186 -0.000527657 -0.000032546 14 8 0.000819690 -0.000450310 0.000146019 15 6 -0.001176375 0.000297181 -0.001143630 16 1 -0.000045650 0.000080262 -0.000108112 17 1 -0.000164054 -0.000003075 -0.000112178 18 1 -0.000113366 0.000040064 -0.000128168 19 6 -0.000085289 -0.000190654 0.000638635 20 1 -0.000028789 -0.000073173 0.000068584 21 1 -0.000037184 0.000014224 0.000072651 22 1 0.000001570 0.000020777 0.000050142 ------------------------------------------------------------------- Cartesian Forces: Max 0.002345357 RMS 0.000557408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003218184 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 11.33914 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630425 2.003907 0.089082 2 1 0 1.931266 3.049821 0.035512 3 6 0 0.427340 1.580887 -0.657514 4 1 0 0.530123 1.484400 -1.743325 5 6 0 -0.655165 1.193483 0.026745 6 1 0 -0.761879 1.377665 1.105967 7 6 0 2.285204 1.073768 0.795258 8 1 0 3.181247 1.258552 1.385608 9 6 0 -1.705626 0.324685 -0.532319 10 6 0 1.797026 -0.336640 0.793410 11 8 0 -1.706916 -0.334816 -1.546873 12 8 0 1.187556 -0.945297 1.637979 13 8 0 -2.716383 0.248764 0.401255 14 8 0 2.129302 -0.885140 -0.425341 15 6 0 -3.707238 -0.795614 0.222773 16 1 0 -4.004352 -0.875284 -0.828425 17 1 0 -3.275498 -1.735391 0.581953 18 1 0 -4.533607 -0.459836 0.858248 19 6 0 1.607199 -2.205296 -0.735556 20 1 0 2.292872 -2.563472 -1.510488 21 1 0 1.617741 -2.848358 0.150381 22 1 0 0.588572 -2.077651 -1.121443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089638 0.000000 3 C 1.477757 2.213559 0.000000 4 H 2.199606 2.752818 1.094924 0.000000 5 C 2.425818 3.183660 1.337950 2.150043 0.000000 6 H 2.673827 3.345894 2.136681 3.130355 1.100014 7 C 1.338872 2.146456 2.412338 3.113411 3.041498 8 H 2.154432 2.567850 3.444161 4.107272 4.070478 9 C 3.786180 4.579932 2.478560 2.794646 1.473374 10 C 2.449897 3.472830 2.767333 3.369904 2.990366 11 O 4.391334 5.214986 3.002653 2.890066 2.432725 12 O 3.360508 4.368292 3.496973 4.215312 3.250550 13 O 4.698162 5.438780 3.574709 4.082379 2.298124 14 O 2.976593 3.966803 3.005307 3.147884 3.504042 15 C 6.028751 6.827530 4.849474 5.198003 3.648299 16 H 6.393924 7.168291 5.069702 5.192938 4.028419 17 H 6.188162 7.092760 5.122987 5.500611 3.968968 18 H 6.682585 7.401971 5.574324 6.015779 4.297345 19 C 4.289284 5.321262 3.966528 3.973606 4.153443 20 H 4.884508 5.833519 4.624228 4.421172 5.016843 21 H 4.852668 5.907623 4.657033 4.851991 4.638735 22 H 4.382915 5.425159 3.691359 3.616401 3.683142 6 7 8 9 10 6 H 0.000000 7 C 3.077922 0.000000 8 H 3.954823 1.088830 0.000000 9 C 2.164118 4.272038 5.332173 0.000000 10 C 3.095889 1.492505 2.193491 3.803087 0.000000 11 O 3.295944 4.838048 5.918817 1.210067 4.213613 12 O 3.078877 2.447780 2.982523 3.833216 1.206322 13 O 2.364556 5.084461 6.063882 1.378026 4.568079 14 O 3.977954 2.313328 2.996922 4.022660 1.377176 15 C 3.765411 6.303308 7.281690 2.414889 5.552766 16 H 4.396735 6.781862 7.815883 2.609932 6.047848 17 H 4.035343 6.233641 7.162340 2.819577 5.266091 18 H 4.202822 6.989427 7.921486 3.247558 6.332164 19 C 4.673473 3.681758 4.356054 4.173358 2.421910 20 H 5.631155 4.306511 4.876931 5.028543 3.242313 21 H 4.943178 4.030439 4.564761 4.645325 2.598914 22 H 4.327157 4.060018 4.912995 3.373667 2.856247 11 12 13 14 15 11 O 0.000000 12 O 4.346715 0.000000 13 O 2.270417 4.265678 0.000000 14 O 4.034508 2.268875 5.044766 0.000000 15 C 2.710216 5.097472 1.450646 5.873097 0.000000 16 H 2.467081 5.748387 2.105815 6.146892 1.095281 17 H 2.992317 4.653847 2.069331 5.563221 1.094802 18 H 3.713546 5.794425 2.003312 6.798738 1.095199 19 C 3.891052 2.719810 5.099815 1.453147 5.581115 20 H 4.578923 3.708512 6.054426 2.005268 6.490827 21 H 4.500212 2.453497 5.332892 2.108879 5.707399 22 H 2.913370 3.042272 4.318975 2.068934 4.680226 16 17 18 19 20 16 H 0.000000 17 H 1.805597 0.000000 18 H 1.815922 1.812793 0.000000 19 C 5.767761 5.079111 6.579996 0.000000 20 H 6.555167 6.005895 7.525757 1.094969 0.000000 21 H 6.038130 5.036739 6.636656 1.094771 1.815337 22 H 4.756732 4.236713 5.724790 1.096724 1.814392 21 22 21 H 0.000000 22 H 1.808512 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3729729 0.6084168 0.5293397 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.8746093466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000301 -0.000001 -0.000157 Rot= 1.000000 0.000019 0.000043 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215700213076 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9945 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=1.54D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=3.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.90D-07 Max=6.20D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.66D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.21D-08 Max=2.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.44D-09 Max=2.49D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152236 -0.000106637 -0.000161598 2 1 -0.000045123 -0.000000970 -0.000032355 3 6 -0.000461521 -0.000292281 0.000463366 4 1 -0.000087230 0.000028853 0.000034320 5 6 -0.000130260 -0.000857743 0.000655816 6 1 0.000024915 -0.000152492 0.000060177 7 6 0.000731843 0.000223311 -0.000616752 8 1 0.000087641 0.000051462 -0.000116591 9 6 -0.000553550 -0.000006543 0.000060179 10 6 0.001139517 0.000089883 0.000070969 11 8 -0.001256071 0.001359825 -0.000737616 12 8 0.002312710 0.000415631 0.000843400 13 8 -0.000801122 -0.000535340 -0.000012778 14 8 0.000753384 -0.000417414 0.000128054 15 6 -0.001161860 0.000323702 -0.001125053 16 1 -0.000045242 0.000083835 -0.000105547 17 1 -0.000164710 -0.000001058 -0.000112507 18 1 -0.000110506 0.000043669 -0.000125506 19 6 -0.000034297 -0.000205447 0.000638364 20 1 -0.000021397 -0.000071299 0.000069656 21 1 -0.000029898 0.000014189 0.000073328 22 1 0.000005013 0.000012863 0.000048672 ------------------------------------------------------------------- Cartesian Forces: Max 0.002312710 RMS 0.000544661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003373435 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 11.51632 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.629399 2.003313 0.088001 2 1 0 1.927934 3.049930 0.033054 3 6 0 0.424431 1.579088 -0.654654 4 1 0 0.523645 1.486664 -1.741270 5 6 0 -0.655950 1.188056 0.030856 6 1 0 -0.759969 1.366289 1.111252 7 6 0 2.289753 1.075111 0.791424 8 1 0 3.188231 1.262461 1.377290 9 6 0 -1.709096 0.324708 -0.531816 10 6 0 1.804165 -0.336044 0.793810 11 8 0 -1.712860 -0.328460 -1.550488 12 8 0 1.198476 -0.943431 1.642031 13 8 0 -2.720072 0.246246 0.401264 14 8 0 2.132764 -0.887044 -0.424790 15 6 0 -3.714613 -0.793486 0.215685 16 1 0 -4.008060 -0.868872 -0.836893 17 1 0 -3.287846 -1.735968 0.573681 18 1 0 -4.542124 -0.456424 0.848972 19 6 0 1.607121 -2.206651 -0.731494 20 1 0 2.291738 -2.568944 -1.505435 21 1 0 1.615701 -2.847474 0.156122 22 1 0 0.588962 -2.076966 -1.117821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089748 0.000000 3 C 1.477650 2.212880 0.000000 4 H 2.199057 2.750282 1.095043 0.000000 5 C 2.427083 3.184813 1.337930 2.149662 0.000000 6 H 2.676176 3.349922 2.136940 3.130341 1.099928 7 C 1.338816 2.146147 2.413412 3.114971 3.044402 8 H 2.154317 2.567171 3.444944 4.108004 4.073837 9 C 3.787801 4.579727 2.478003 2.792500 1.473460 10 C 2.449755 3.472591 2.769376 3.374704 2.992849 11 O 4.392324 5.213109 3.001546 2.886699 2.432597 12 O 3.359167 4.366675 3.498144 4.219892 3.252387 13 O 4.701417 5.440605 3.574819 4.080538 2.298870 14 O 2.978338 3.968796 3.008828 3.155451 3.505793 15 C 6.032980 6.829607 4.849565 5.195343 3.649121 16 H 6.394202 7.165880 5.066824 5.186791 4.027478 17 H 6.196564 7.099398 5.126345 5.501983 3.971329 18 H 6.687083 7.404180 5.574126 6.012235 4.298369 19 C 4.289039 5.321569 3.966923 3.979213 4.150507 20 H 4.887051 5.837041 4.627833 4.430545 5.016384 21 H 4.851284 5.906946 4.655205 4.855659 4.632666 22 H 4.380090 5.422400 3.688947 3.618344 3.678265 6 7 8 9 10 6 H 0.000000 7 C 3.080239 0.000000 8 H 3.958514 1.088854 0.000000 9 C 2.164580 4.278418 5.339277 0.000000 10 C 3.094105 1.492367 2.193469 3.812726 0.000000 11 O 3.296215 4.845149 5.926517 1.210097 4.226731 12 O 3.074417 2.447229 2.982478 3.845486 1.206340 13 O 2.366555 5.092896 6.073990 1.377993 4.578414 14 O 3.975530 2.313844 2.996978 4.029850 1.377159 15 C 3.767836 6.314708 7.295580 2.414790 5.567799 16 H 4.397876 6.789177 7.825074 2.608244 6.060120 17 H 4.037716 6.249735 7.181639 2.821517 5.285530 18 H 4.206635 7.001675 7.936755 3.246966 6.347670 19 C 4.665268 3.681742 4.356789 4.176715 2.421683 20 H 5.625480 4.307517 4.877855 5.032677 3.241929 21 H 4.930708 4.030462 4.566800 4.646534 2.597969 22 H 4.317914 4.058755 4.912591 3.375280 2.856897 11 12 13 14 15 11 O 0.000000 12 O 4.364200 0.000000 13 O 2.270263 4.279002 0.000000 14 O 4.045743 2.268882 5.051409 0.000000 15 C 2.709728 5.118143 1.450721 5.883092 0.000000 16 H 2.463575 5.767031 2.106047 6.154663 1.095315 17 H 2.995622 4.679378 2.069122 5.576794 1.094789 18 H 3.711942 5.815549 2.003512 6.808967 1.095189 19 C 3.901362 2.719620 5.101416 1.453179 5.587042 20 H 4.588966 3.707298 6.056322 2.005456 6.495441 21 H 4.509686 2.450996 5.331991 2.109051 5.712675 22 H 2.922817 3.045191 4.319101 2.068702 4.684689 16 17 18 19 20 16 H 0.000000 17 H 1.805625 0.000000 18 H 1.815896 1.812797 0.000000 19 C 5.773303 5.087802 6.585923 0.000000 20 H 6.559318 6.012349 7.530448 1.094962 0.000000 21 H 6.043810 5.045253 6.641986 1.094801 1.815317 22 H 4.761410 4.243477 5.729090 1.096684 1.814314 21 22 21 H 0.000000 22 H 1.808537 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3743357 0.6062947 0.5278522 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7115178051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000293 0.000002 -0.000156 Rot= 1.000000 0.000020 0.000044 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215917828006 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9945 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=1.54D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=2.04D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=3.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.87D-07 Max=6.17D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.65D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.20D-08 Max=2.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.44D-09 Max=2.48D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155157 -0.000102853 -0.000163667 2 1 -0.000043691 -0.000001141 -0.000032033 3 6 -0.000454546 -0.000275557 0.000441798 4 1 -0.000086627 0.000031414 0.000033330 5 6 -0.000116807 -0.000852130 0.000632528 6 1 0.000026508 -0.000152109 0.000057272 7 6 0.000688009 0.000217400 -0.000599552 8 1 0.000082448 0.000050090 -0.000112730 9 6 -0.000534560 -0.000012774 0.000059475 10 6 0.001095467 0.000086163 0.000068833 11 8 -0.001234575 0.001342323 -0.000717140 12 8 0.002280172 0.000383155 0.000829320 13 8 -0.000759135 -0.000541579 0.000004223 14 8 0.000692098 -0.000386570 0.000111715 15 6 -0.001146581 0.000348445 -0.001104796 16 1 -0.000044950 0.000087064 -0.000102807 17 1 -0.000164998 0.000000985 -0.000112677 18 1 -0.000107556 0.000046977 -0.000122544 19 6 0.000013702 -0.000219366 0.000637658 20 1 -0.000014493 -0.000069463 0.000070538 21 1 -0.000022964 0.000014074 0.000073841 22 1 0.000008236 0.000005452 0.000047415 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280172 RMS 0.000532661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003540867 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 11.69350 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.628335 2.002727 0.086890 2 1 0 1.924633 3.050020 0.030574 3 6 0 0.421510 1.577357 -0.651870 4 1 0 0.517086 1.489166 -1.739279 5 6 0 -0.656672 1.182548 0.034905 6 1 0 -0.757906 1.354704 1.116464 7 6 0 2.294121 1.076450 0.787617 8 1 0 3.194956 1.266349 1.369076 9 6 0 -1.712521 0.324694 -0.531307 10 6 0 1.811180 -0.335457 0.794202 11 8 0 -1.718831 -0.322055 -1.554088 12 8 0 1.209468 -0.941682 1.646103 13 8 0 -2.723638 0.243651 0.401352 14 8 0 2.136012 -0.888846 -0.424305 15 6 0 -3.722045 -0.791157 0.208582 16 1 0 -4.011845 -0.862088 -0.845352 17 1 0 -3.300454 -1.736455 0.565245 18 1 0 -4.550600 -0.452695 0.839737 19 6 0 1.607344 -2.208120 -0.727352 20 1 0 2.291077 -2.574381 -1.500198 21 1 0 1.614143 -2.846576 0.162021 22 1 0 0.589636 -2.076820 -1.114204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089856 0.000000 3 C 1.477542 2.212204 0.000000 4 H 2.198525 2.747696 1.095158 0.000000 5 C 2.428302 3.186001 1.337912 2.149291 0.000000 6 H 2.678451 3.353993 2.137195 3.130328 1.099844 7 C 1.338760 2.145836 2.414478 3.116632 3.047132 8 H 2.154195 2.566474 3.445715 4.108833 4.077018 9 C 3.789364 4.579520 2.477456 2.790402 1.473543 10 C 2.449658 3.472384 2.771491 3.379712 2.995190 11 O 4.393283 5.211226 3.000470 2.883426 2.432470 12 O 3.357996 4.365212 3.499587 4.224834 3.254349 13 O 4.704562 5.442390 3.574913 4.078713 2.299600 14 O 2.979975 3.970675 3.012219 3.163071 3.507226 15 C 6.037149 6.831640 4.849669 5.192714 3.649958 16 H 6.394362 7.163352 5.063888 5.180610 4.026484 17 H 6.205099 7.106176 5.129886 5.503551 3.973842 18 H 6.691421 7.406241 5.573857 6.008627 4.299355 19 C 4.288900 5.321950 3.967585 3.985295 4.147703 20 H 4.889580 5.840499 4.631616 4.440339 5.016003 21 H 4.849905 5.906227 4.653598 4.859746 4.626727 22 H 4.377696 5.420076 3.687143 3.621082 3.673856 6 7 8 9 10 6 H 0.000000 7 C 3.082277 0.000000 8 H 3.961910 1.088880 0.000000 9 C 2.165031 4.284610 5.346167 0.000000 10 C 3.092037 1.492232 2.193422 3.822204 0.000000 11 O 3.296475 4.852132 5.934073 1.210126 4.239767 12 O 3.069928 2.446697 2.982333 3.857828 1.206359 13 O 2.368529 5.101045 6.083762 1.377961 4.588493 14 O 3.972688 2.314334 2.997073 4.036749 1.377141 15 C 3.770291 6.325938 7.309240 2.414694 5.582759 16 H 4.398978 6.796302 7.834023 2.606524 6.072322 17 H 4.040254 6.265872 7.200925 2.823524 5.305093 18 H 4.210440 7.013645 7.951664 3.246350 6.363023 19 C 4.657014 3.681738 4.357461 4.180322 2.421476 20 H 5.619691 4.308442 4.878621 5.037081 3.241505 21 H 4.918163 4.030369 4.568600 4.648049 2.596959 22 H 4.308956 4.057746 4.912347 3.377420 2.857714 11 12 13 14 15 11 O 0.000000 12 O 4.381791 0.000000 13 O 2.270111 4.292289 0.000000 14 O 4.056782 2.268891 5.057713 0.000000 15 C 2.709230 5.138963 1.450795 5.892956 0.000000 16 H 2.460052 5.785827 2.106278 6.162317 1.095350 17 H 2.998937 4.705243 2.068912 5.590422 1.094776 18 H 3.710307 5.836756 2.003714 6.819004 1.095179 19 C 3.912055 2.719460 5.103191 1.453207 5.593402 20 H 4.599483 3.706049 6.058429 2.005647 6.500574 21 H 4.519619 2.448445 5.331335 2.109225 5.718551 22 H 2.932869 3.048282 4.319639 2.068459 4.689700 16 17 18 19 20 16 H 0.000000 17 H 1.805651 0.000000 18 H 1.815870 1.812802 0.000000 19 C 5.779361 5.097034 6.592235 0.000000 20 H 6.564114 6.019418 7.535609 1.094956 0.000000 21 H 6.050185 5.054525 6.647859 1.094832 1.815296 22 H 4.766706 4.250788 5.733908 1.096642 1.814238 21 22 21 H 0.000000 22 H 1.808560 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3756631 0.6041893 0.5263748 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5486972607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000285 0.000005 -0.000154 Rot= 1.000000 0.000021 0.000045 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216130917492 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9945 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=1.54D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=2.10D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=3.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.85D-07 Max=6.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.65D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.20D-08 Max=2.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.43D-09 Max=2.47D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158172 -0.000099291 -0.000164639 2 1 -0.000042414 -0.000001283 -0.000031595 3 6 -0.000447626 -0.000260239 0.000421492 4 1 -0.000085941 0.000033723 0.000032467 5 6 -0.000104392 -0.000846699 0.000609266 6 1 0.000027916 -0.000151676 0.000054349 7 6 0.000646673 0.000211702 -0.000582261 8 1 0.000077545 0.000048788 -0.000108935 9 6 -0.000516919 -0.000018541 0.000057692 10 6 0.001053903 0.000082570 0.000066933 11 8 -0.001214732 0.001325509 -0.000698346 12 8 0.002247753 0.000352889 0.000814600 13 8 -0.000720040 -0.000546470 0.000018686 14 8 0.000635668 -0.000357817 0.000097003 15 6 -0.001130615 0.000371422 -0.001083068 16 1 -0.000044757 0.000089966 -0.000099923 17 1 -0.000164940 0.000003037 -0.000112693 18 1 -0.000104535 0.000049989 -0.000119318 19 6 0.000058802 -0.000232353 0.000636507 20 1 -0.000008061 -0.000067653 0.000071232 21 1 -0.000016378 0.000013885 0.000074192 22 1 0.000011260 -0.000001460 0.000046358 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247753 RMS 0.000521336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003715213 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 11.87069 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.627230 2.002148 0.085755 2 1 0 1.921358 3.050092 0.028083 3 6 0 0.418577 1.575688 -0.649160 4 1 0 0.510456 1.491894 -1.737347 5 6 0 -0.657333 1.176962 0.038884 6 1 0 -0.755699 1.342918 1.121594 7 6 0 2.298312 1.077783 0.783846 8 1 0 3.201426 1.270218 1.360976 9 6 0 -1.715904 0.324644 -0.530799 10 6 0 1.818073 -0.334878 0.794587 11 8 0 -1.724830 -0.315601 -1.557676 12 8 0 1.220522 -0.940043 1.650187 13 8 0 -2.727087 0.240986 0.401509 14 8 0 2.139058 -0.890549 -0.423880 15 6 0 -3.729526 -0.788635 0.201481 16 1 0 -4.015712 -0.854949 -0.853777 17 1 0 -3.313292 -1.736845 0.556658 18 1 0 -4.559018 -0.448664 0.830574 19 6 0 1.607861 -2.209701 -0.723136 20 1 0 2.290874 -2.579778 -1.494792 21 1 0 1.613063 -2.845671 0.168066 22 1 0 0.590582 -2.077197 -1.110585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089965 0.000000 3 C 1.477433 2.211533 0.000000 4 H 2.198010 2.745063 1.095269 0.000000 5 C 2.429476 3.187221 1.337897 2.148932 0.000000 6 H 2.680653 3.358102 2.137446 3.130317 1.099762 7 C 1.338706 2.145524 2.415536 3.118386 3.049695 8 H 2.154066 2.565761 3.446477 4.109752 4.080029 9 C 3.790871 4.579311 2.476919 2.788352 1.473620 10 C 2.449603 3.472207 2.773672 3.384915 2.997396 11 O 4.394216 5.209339 2.999429 2.880247 2.432345 12 O 3.356985 4.363895 3.501288 4.230118 3.256432 13 O 4.707597 5.444132 3.574988 4.076906 2.300311 14 O 2.981509 3.972445 3.015481 3.170737 3.508355 15 C 6.041250 6.833622 4.849781 5.190117 3.650806 16 H 6.394413 7.160714 5.060908 5.174414 4.025446 17 H 6.213740 7.113067 5.133587 5.505294 3.976491 18 H 6.695588 7.408141 5.573515 6.004960 4.300300 19 C 4.288864 5.322409 3.968506 3.991832 4.145029 20 H 4.892096 5.843896 4.635567 4.450531 5.015693 21 H 4.848539 5.905478 4.652211 4.864238 4.620927 22 H 4.375720 5.418175 3.685928 3.624591 3.669894 6 7 8 9 10 6 H 0.000000 7 C 3.084048 0.000000 8 H 3.965026 1.088910 0.000000 9 C 2.165473 4.290622 5.352854 0.000000 10 C 3.089699 1.492098 2.193352 3.831529 0.000000 11 O 3.296724 4.859003 5.941494 1.210153 4.252726 12 O 3.065415 2.446181 2.982093 3.870236 1.206377 13 O 2.370473 5.108918 6.093206 1.377929 4.598327 14 O 3.969444 2.314799 2.997207 4.043372 1.377122 15 C 3.772767 6.336994 7.322664 2.414602 5.597636 16 H 4.400044 6.803246 7.842738 2.604779 6.084458 17 H 4.042940 6.282025 7.220173 2.825588 5.324756 18 H 4.214224 7.025325 7.966202 3.245711 6.378208 19 C 4.648715 3.681748 4.358074 4.184174 2.421288 20 H 5.613788 4.309292 4.879240 5.041747 3.241045 21 H 4.905561 4.030167 4.570172 4.649874 2.595889 22 H 4.300265 4.056982 4.912260 3.380070 2.858686 11 12 13 14 15 11 O 0.000000 12 O 4.399478 0.000000 13 O 2.269959 4.305536 0.000000 14 O 4.067639 2.268902 5.063694 0.000000 15 C 2.708727 5.159908 1.450867 5.902690 0.000000 16 H 2.456524 5.804759 2.106507 6.169868 1.095385 17 H 3.002258 4.731401 2.068700 5.604087 1.094762 18 H 3.708647 5.858011 2.003917 6.828846 1.095168 19 C 3.923124 2.719325 5.105141 1.453233 5.600183 20 H 4.610458 3.704764 6.060742 2.005840 6.506209 21 H 4.530007 2.445852 5.330933 2.109401 5.725013 22 H 2.943509 3.051525 4.320570 2.068205 4.695237 16 17 18 19 20 16 H 0.000000 17 H 1.805675 0.000000 18 H 1.815842 1.812809 0.000000 19 C 5.785931 5.106781 6.598914 0.000000 20 H 6.569548 6.027077 7.541219 1.094950 0.000000 21 H 6.057248 5.064530 6.654258 1.094864 1.815275 22 H 4.772608 4.258611 5.739216 1.096599 1.814165 21 22 21 H 0.000000 22 H 1.808581 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3769552 0.6021006 0.5249074 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.3861648928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000277 0.000008 -0.000152 Rot= 1.000000 0.000022 0.000046 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216339723063 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9945 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=1.54D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=2.15D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=3.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.83D-07 Max=6.11D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.65D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.19D-08 Max=2.22D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.43D-09 Max=2.46D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161257 -0.000095978 -0.000164662 2 1 -0.000041277 -0.000001401 -0.000031057 3 6 -0.000440786 -0.000246226 0.000402344 4 1 -0.000085182 0.000035790 0.000031716 5 6 -0.000092993 -0.000841333 0.000586071 6 1 0.000029144 -0.000151183 0.000051417 7 6 0.000607683 0.000206189 -0.000564961 8 1 0.000072915 0.000047551 -0.000105213 9 6 -0.000500556 -0.000023825 0.000054944 10 6 0.001014699 0.000079089 0.000065265 11 8 -0.001196363 0.001309376 -0.000681054 12 8 0.002215447 0.000324695 0.000799350 13 8 -0.000683656 -0.000550112 0.000030838 14 8 0.000583886 -0.000331170 0.000083895 15 6 -0.001114033 0.000392659 -0.001060064 16 1 -0.000044649 0.000092559 -0.000096922 17 1 -0.000164559 0.000005083 -0.000112561 18 1 -0.000101464 0.000052710 -0.000115863 19 6 0.000101119 -0.000244366 0.000634902 20 1 -0.000002085 -0.000065858 0.000071741 21 1 -0.000010130 0.000013632 0.000074388 22 1 0.000014097 -0.000007880 0.000045486 ------------------------------------------------------------------- Cartesian Forces: Max 0.002215447 RMS 0.000510618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003894011 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 12.04787 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.626084 2.001577 0.084604 2 1 0 1.918103 3.050149 0.025590 3 6 0 0.415636 1.574078 -0.646522 4 1 0 0.503763 1.494836 -1.735468 5 6 0 -0.657936 1.171300 0.042788 6 1 0 -0.753360 1.330939 1.126630 7 6 0 2.302329 1.079110 0.780114 8 1 0 3.207644 1.274066 1.352995 9 6 0 -1.719246 0.324561 -0.530299 10 6 0 1.824849 -0.334309 0.794966 11 8 0 -1.730858 -0.309101 -1.561256 12 8 0 1.231630 -0.938513 1.654278 13 8 0 -2.730423 0.238255 0.401729 14 8 0 2.141912 -0.892157 -0.423511 15 6 0 -3.737046 -0.785924 0.194398 16 1 0 -4.019666 -0.847470 -0.862146 17 1 0 -3.326331 -1.737134 0.547935 18 1 0 -4.567361 -0.444344 0.821511 19 6 0 1.608665 -2.211391 -0.718850 20 1 0 2.291113 -2.585129 -1.489232 21 1 0 1.612454 -2.844767 0.174244 22 1 0 0.591789 -2.078079 -1.106955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090074 0.000000 3 C 1.477323 2.210865 0.000000 4 H 2.197511 2.742386 1.095376 0.000000 5 C 2.430608 3.188470 1.337884 2.148583 0.000000 6 H 2.682784 3.362244 2.137694 3.130307 1.099684 7 C 1.338651 2.145211 2.416587 3.120228 3.052101 8 H 2.153931 2.565032 3.447228 4.110756 4.082880 9 C 3.792324 4.579099 2.476393 2.786350 1.473695 10 C 2.449589 3.472059 2.775915 3.390300 2.999475 11 O 4.395128 5.207452 2.998423 2.877163 2.432222 12 O 3.356129 4.362716 3.503232 4.235723 3.258630 13 O 4.710523 5.445825 3.575044 4.075115 2.301003 14 O 2.982944 3.974111 3.018622 3.178443 3.509193 15 C 6.045277 6.835543 4.849899 5.187553 3.651661 16 H 6.394364 7.157975 5.057894 5.168220 4.024372 17 H 6.222463 7.120043 5.137428 5.507193 3.979258 18 H 6.699576 7.409872 5.573096 6.001237 4.301200 19 C 4.288932 5.322945 3.969675 3.998804 4.142483 20 H 4.894599 5.847237 4.639674 4.461095 5.015449 21 H 4.847193 5.904706 4.651045 4.869122 4.615273 22 H 4.374148 5.416686 3.685278 3.628842 3.666358 6 7 8 9 10 6 H 0.000000 7 C 3.085568 0.000000 8 H 3.967875 1.088942 0.000000 9 C 2.165905 4.296463 5.359347 0.000000 10 C 3.087105 1.491966 2.193261 3.840709 0.000000 11 O 3.296963 4.865773 5.948788 1.210179 4.265615 12 O 3.060884 2.445682 2.981763 3.882705 1.206395 13 O 2.372386 5.116523 6.102332 1.377898 4.607924 14 O 3.965816 2.315241 2.997379 4.049735 1.377102 15 C 3.775254 6.347871 7.335845 2.414514 5.612424 16 H 4.401073 6.810018 7.851228 2.603019 6.096532 17 H 4.045755 6.298171 7.239356 2.827701 5.344492 18 H 4.217976 7.036708 7.980358 3.245052 6.393211 19 C 4.640373 3.681774 4.358634 4.188269 2.421117 20 H 5.607775 4.310070 4.879721 5.046665 3.240548 21 H 4.892917 4.029866 4.571529 4.652015 2.594765 22 H 4.291821 4.056454 4.912324 3.383208 2.859802 11 12 13 14 15 11 O 0.000000 12 O 4.417256 0.000000 13 O 2.269810 4.318741 0.000000 14 O 4.078329 2.268914 5.069369 0.000000 15 C 2.708222 5.180953 1.450937 5.912296 0.000000 16 H 2.453005 5.823812 2.106734 6.177333 1.095421 17 H 3.005578 4.757815 2.068489 5.617774 1.094749 18 H 3.706968 5.879285 2.004121 6.838491 1.095158 19 C 3.934561 2.719212 5.107264 1.453257 5.607370 20 H 4.621877 3.703445 6.063254 2.006035 6.512330 21 H 4.540848 2.443222 5.330793 2.109579 5.732049 22 H 2.954719 3.054900 4.321877 2.067943 4.701276 16 17 18 19 20 16 H 0.000000 17 H 1.805697 0.000000 18 H 1.815814 1.812816 0.000000 19 C 5.793006 5.117016 6.605941 0.000000 20 H 6.575608 6.035298 7.547261 1.094944 0.000000 21 H 6.064987 5.075243 6.661163 1.094896 1.815253 22 H 4.779105 4.266916 5.744989 1.096555 1.814093 21 22 21 H 0.000000 22 H 1.808601 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3782124 0.6000285 0.5234501 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.2239295126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000269 0.000010 -0.000149 Rot= 1.000000 0.000022 0.000047 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216544459548 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9945 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=1.54D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.39D-06 Max=3.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.81D-07 Max=6.08D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.64D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.19D-08 Max=2.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.43D-09 Max=2.44D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164381 -0.000092930 -0.000163869 2 1 -0.000040265 -0.000001503 -0.000030433 3 6 -0.000434045 -0.000233432 0.000384259 4 1 -0.000084357 0.000037625 0.000031063 5 6 -0.000082598 -0.000835944 0.000562972 6 1 0.000030201 -0.000150616 0.000048483 7 6 0.000570899 0.000200842 -0.000547721 8 1 0.000068540 0.000046375 -0.000101571 9 6 -0.000485389 -0.000028609 0.000051362 10 6 0.000977716 0.000075686 0.000063822 11 8 -0.001179301 0.001293912 -0.000665095 12 8 0.002183242 0.000298455 0.000783671 13 8 -0.000649808 -0.000552601 0.000040892 14 8 0.000536528 -0.000306599 0.000072343 15 6 -0.001096906 0.000412185 -0.001035968 16 1 -0.000044613 0.000094860 -0.000093829 17 1 -0.000163878 0.000007109 -0.000112290 18 1 -0.000098359 0.000055142 -0.000112216 19 6 0.000140771 -0.000255384 0.000632839 20 1 0.000003454 -0.000064071 0.000072070 21 1 -0.000004213 0.000013320 0.000074432 22 1 0.000016762 -0.000013822 0.000044785 ------------------------------------------------------------------- Cartesian Forces: Max 0.002183242 RMS 0.000500443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.004075144 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.22506 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.624897 2.001012 0.083441 2 1 0 1.914861 3.050191 0.023103 3 6 0 0.412688 1.572522 -0.643954 4 1 0 0.497016 1.497979 -1.733637 5 6 0 -0.658485 1.165565 0.046609 6 1 0 -0.750899 1.318778 1.131561 7 6 0 2.306177 1.080430 0.776427 8 1 0 3.213616 1.277895 1.345140 9 6 0 -1.722552 0.324445 -0.529814 10 6 0 1.831509 -0.333750 0.795339 11 8 0 -1.736919 -0.302554 -1.564830 12 8 0 1.242785 -0.937086 1.658369 13 8 0 -2.733651 0.235465 0.402001 14 8 0 2.144588 -0.893676 -0.423191 15 6 0 -3.744594 -0.783031 0.187346 16 1 0 -4.023709 -0.839670 -0.870440 17 1 0 -3.339546 -1.737317 0.539086 18 1 0 -4.575614 -0.439751 0.812575 19 6 0 1.609749 -2.213186 -0.714498 20 1 0 2.291778 -2.590431 -1.483533 21 1 0 1.612308 -2.843871 0.180543 22 1 0 0.593247 -2.079447 -1.103306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090182 0.000000 3 C 1.477212 2.210202 0.000000 4 H 2.197027 2.739668 1.095480 0.000000 5 C 2.431699 3.189745 1.337873 2.148245 0.000000 6 H 2.684847 3.366414 2.137938 3.130298 1.099608 7 C 1.338598 2.144897 2.417631 3.122152 3.054358 8 H 2.153790 2.564290 3.447970 4.111839 4.085580 9 C 3.793728 4.578884 2.475879 2.784395 1.473765 10 C 2.449612 3.471938 2.778217 3.395853 3.001435 11 O 4.396023 5.205566 2.997454 2.874174 2.432103 12 O 3.355417 4.361669 3.505408 4.241629 3.260941 13 O 4.713340 5.447468 3.575080 4.073340 2.301674 14 O 2.984287 3.975680 3.021646 3.186185 3.509758 15 C 6.049225 6.837396 4.850019 5.185020 3.652520 16 H 6.394224 7.155141 5.054858 5.162040 4.023267 17 H 6.231244 7.127079 5.141389 5.509230 3.982128 18 H 6.703379 7.411425 5.572601 5.997463 4.302051 19 C 4.289102 5.323559 3.971085 4.006190 4.140063 20 H 4.897090 5.850524 4.643926 4.472004 5.015266 21 H 4.845872 5.903922 4.650098 4.874384 4.609774 22 H 4.372964 5.415592 3.685171 3.633807 3.663228 6 7 8 9 10 6 H 0.000000 7 C 3.086850 0.000000 8 H 3.970474 1.088977 0.000000 9 C 2.166328 4.302143 5.365657 0.000000 10 C 3.084270 1.491835 2.193148 3.849753 0.000000 11 O 3.297193 4.872448 5.955966 1.210204 4.278440 12 O 3.056341 2.445198 2.981346 3.895231 1.206413 13 O 2.374265 5.123869 6.111150 1.377867 4.617295 14 O 3.961824 2.315661 2.997588 4.055855 1.377080 15 C 3.777745 6.358564 7.348781 2.414430 5.627116 16 H 4.402067 6.816628 7.859500 2.601252 6.108547 17 H 4.048683 6.314287 7.258454 2.829855 5.364278 18 H 4.221685 7.047787 7.994125 3.244374 6.408023 19 C 4.631993 3.681816 4.359144 4.192602 2.420963 20 H 5.601653 4.310782 4.880074 5.051824 3.240017 21 H 4.880249 4.029475 4.572683 4.654474 2.593594 22 H 4.283607 4.056149 4.912531 3.386815 2.861049 11 12 13 14 15 11 O 0.000000 12 O 4.435118 0.000000 13 O 2.269662 4.331903 0.000000 14 O 4.088870 2.268927 5.074753 0.000000 15 C 2.707718 5.202075 1.451005 5.921778 0.000000 16 H 2.449506 5.842972 2.106958 6.184726 1.095457 17 H 3.008891 4.784446 2.068277 5.631468 1.094735 18 H 3.705276 5.900548 2.004324 6.847940 1.095147 19 C 3.946361 2.719116 5.109559 1.453278 5.614949 20 H 4.633723 3.702092 6.065960 2.006232 6.518920 21 H 4.552136 2.440563 5.330921 2.109758 5.739643 22 H 2.966483 3.058388 4.323543 2.067672 4.707796 16 17 18 19 20 16 H 0.000000 17 H 1.805717 0.000000 18 H 1.815785 1.812825 0.000000 19 C 5.800579 5.127714 6.613300 0.000000 20 H 6.582281 6.044056 7.553715 1.094939 0.000000 21 H 6.073391 5.086638 6.668556 1.094929 1.815229 22 H 4.786184 4.275672 5.751202 1.096510 1.814025 21 22 21 H 0.000000 22 H 1.808618 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3794353 0.5979727 0.5220026 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0619925291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000260 0.000013 -0.000145 Rot= 1.000000 0.000023 0.000047 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216745317076 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9945 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=1.54D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=2.24D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.39D-06 Max=3.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.78D-07 Max=6.05D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.64D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.18D-08 Max=2.20D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.43D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167510 -0.000090166 -0.000162381 2 1 -0.000039363 -0.000001593 -0.000029742 3 6 -0.000427411 -0.000221776 0.000367156 4 1 -0.000083475 0.000039235 0.000030497 5 6 -0.000073173 -0.000830435 0.000540005 6 1 0.000031090 -0.000149965 0.000045555 7 6 0.000536185 0.000195632 -0.000530603 8 1 0.000064405 0.000045257 -0.000098011 9 6 -0.000471344 -0.000032889 0.000047046 10 6 0.000942814 0.000072358 0.000062595 11 8 -0.001163393 0.001279095 -0.000650304 12 8 0.002151126 0.000274048 0.000767653 13 8 -0.000618319 -0.000554029 0.000049055 14 8 0.000493362 -0.000284057 0.000062289 15 6 -0.001079307 0.000430033 -0.001010960 16 1 -0.000044633 0.000096885 -0.000090665 17 1 -0.000162921 0.000009101 -0.000111888 18 1 -0.000095236 0.000057293 -0.000108408 19 6 0.000177877 -0.000265398 0.000630316 20 1 0.000008577 -0.000062289 0.000072227 21 1 0.000001383 0.000012957 0.000074334 22 1 0.000019267 -0.000019298 0.000044236 ------------------------------------------------------------------- Cartesian Forces: Max 0.002151126 RMS 0.000490753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.004256973 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.40224 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.623667 2.000452 0.082271 2 1 0 1.911627 3.050219 0.020630 3 6 0 0.409735 1.571017 -0.641456 4 1 0 0.490222 1.501310 -1.731849 5 6 0 -0.658985 1.159760 0.050343 6 1 0 -0.748325 1.306444 1.136380 7 6 0 2.309860 1.081742 0.772788 8 1 0 3.219346 1.281704 1.337417 9 6 0 -1.725825 0.324300 -0.529348 10 6 0 1.838059 -0.333201 0.795708 11 8 0 -1.743012 -0.295961 -1.568400 12 8 0 1.253979 -0.935757 1.662456 13 8 0 -2.736778 0.232621 0.402320 14 8 0 2.147097 -0.895110 -0.422915 15 6 0 -3.752162 -0.779964 0.180339 16 1 0 -4.027844 -0.831564 -0.878642 17 1 0 -3.352911 -1.737390 0.530124 18 1 0 -4.583765 -0.434901 0.803791 19 6 0 1.611106 -2.215081 -0.710084 20 1 0 2.292854 -2.595678 -1.477708 21 1 0 1.612619 -2.842989 0.186951 22 1 0 0.594944 -2.081280 -1.099632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090290 0.000000 3 C 1.477101 2.209542 0.000000 4 H 2.196559 2.736913 1.095580 0.000000 5 C 2.432751 3.191044 1.337863 2.147916 0.000000 6 H 2.686845 3.370607 2.138177 3.130289 1.099534 7 C 1.338545 2.144582 2.418668 3.124152 3.056477 8 H 2.153644 2.563533 3.448703 4.112996 4.088138 9 C 3.795083 4.578664 2.475376 2.782486 1.473833 10 C 2.449672 3.471842 2.780575 3.401564 3.003286 11 O 4.396903 5.203684 2.996523 2.871278 2.431989 12 O 3.354844 4.360745 3.507802 4.247815 3.263362 13 O 4.716051 5.449056 3.575096 4.071582 2.302325 14 O 2.985543 3.977159 3.024561 3.193958 3.510065 15 C 6.053087 6.839175 4.850138 5.182519 3.653378 16 H 6.394001 7.152219 5.051808 5.155889 4.022139 17 H 6.240061 7.134153 5.145450 5.511386 3.985086 18 H 6.706992 7.412794 5.572027 5.993641 4.302851 19 C 4.289370 5.324250 3.972724 4.013969 4.137766 20 H 4.899567 5.853760 4.648312 4.483233 5.015137 21 H 4.844584 5.903132 4.649369 4.880010 4.604437 22 H 4.372150 5.414879 3.685580 3.639453 3.660480 6 7 8 9 10 6 H 0.000000 7 C 3.087910 0.000000 8 H 3.972837 1.089015 0.000000 9 C 2.166740 4.307671 5.371791 0.000000 10 C 3.081213 1.491706 2.193016 3.858672 0.000000 11 O 3.297415 4.879037 5.963036 1.210227 4.291208 12 O 3.051793 2.444729 2.980847 3.907810 1.206431 13 O 2.376108 5.130966 6.119673 1.377838 4.626450 14 O 3.957488 2.316062 2.997833 4.061750 1.377058 15 C 3.780232 6.369071 7.361469 2.414352 5.641706 16 H 4.403026 6.823083 7.867565 2.599485 6.120509 17 H 4.051708 6.330353 7.277445 2.832041 5.384092 18 H 4.225340 7.058558 8.007498 3.243682 6.422634 19 C 4.623579 3.681875 4.359609 4.197169 2.420824 20 H 5.595425 4.311432 4.880308 5.057216 3.239454 21 H 4.867572 4.029003 4.573645 4.657253 2.592382 22 H 4.275604 4.056057 4.912875 3.390871 2.862416 11 12 13 14 15 11 O 0.000000 12 O 4.453058 0.000000 13 O 2.269517 4.345019 0.000000 14 O 4.099276 2.268940 5.079865 0.000000 15 C 2.707218 5.223254 1.451071 5.931141 0.000000 16 H 2.446037 5.862226 2.107179 6.192062 1.095492 17 H 3.012191 4.811260 2.068066 5.645158 1.094721 18 H 3.703576 5.921775 2.004526 6.857194 1.095137 19 C 3.958514 2.719036 5.112024 1.453298 5.622905 20 H 4.645980 3.700707 6.068853 2.006431 6.525960 21 H 4.563865 2.437882 5.331324 2.109938 5.747781 22 H 2.978782 3.061972 4.325548 2.067395 4.714772 16 17 18 19 20 16 H 0.000000 17 H 1.805735 0.000000 18 H 1.815756 1.812835 0.000000 19 C 5.808640 5.138850 6.620973 0.000000 20 H 6.589553 6.053322 7.560561 1.094934 0.000000 21 H 6.082445 5.098686 6.676417 1.094962 1.815206 22 H 4.793830 4.284849 5.757830 1.096465 1.813958 21 22 21 H 0.000000 22 H 1.808634 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3806245 0.5959329 0.5205647 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.9003488898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000252 0.000015 -0.000141 Rot= 1.000000 0.000024 0.000048 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216942463103 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9945 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=1.54D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=2.28D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.39D-06 Max=3.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.76D-07 Max=6.02D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.64D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.17D-08 Max=2.19D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.42D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170624 -0.000087691 -0.000160308 2 1 -0.000038558 -0.000001676 -0.000028993 3 6 -0.000420878 -0.000211188 0.000350949 4 1 -0.000082538 0.000040628 0.000030005 5 6 -0.000064701 -0.000824732 0.000517201 6 1 0.000031820 -0.000149219 0.000042639 7 6 0.000503424 0.000190549 -0.000513657 8 1 0.000060496 0.000044193 -0.000094541 9 6 -0.000458343 -0.000036660 0.000042115 10 6 0.000909863 0.000069077 0.000061574 11 8 -0.001148489 0.001264897 -0.000636531 12 8 0.002119078 0.000251369 0.000751379 13 8 -0.000589028 -0.000554486 0.000055518 14 8 0.000454136 -0.000263472 0.000053660 15 6 -0.001061298 0.000446240 -0.000985205 16 1 -0.000044699 0.000098650 -0.000087449 17 1 -0.000161709 0.000011049 -0.000111361 18 1 -0.000092109 0.000059169 -0.000104470 19 6 0.000212562 -0.000274414 0.000627334 20 1 0.000013305 -0.000060505 0.000072216 21 1 0.000006670 0.000012549 0.000074100 22 1 0.000021620 -0.000024327 0.000043825 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119078 RMS 0.000481492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004438191 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.57943 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.622394 1.999895 0.081099 2 1 0 1.908396 3.050233 0.018178 3 6 0 0.406776 1.569557 -0.639025 4 1 0 0.483390 1.504817 -1.730100 5 6 0 -0.659439 1.153888 0.053984 6 1 0 -0.745649 1.293948 1.141077 7 6 0 2.313383 1.083046 0.769201 8 1 0 3.224839 1.285494 1.329828 9 6 0 -1.729068 0.324127 -0.528908 10 6 0 1.844502 -0.332663 0.796074 11 8 0 -1.749141 -0.289323 -1.571969 12 8 0 1.265205 -0.934524 1.666534 13 8 0 -2.739808 0.229727 0.402677 14 8 0 2.149452 -0.896465 -0.422678 15 6 0 -3.759743 -0.776730 0.173388 16 1 0 -4.032075 -0.823167 -0.886735 17 1 0 -3.366402 -1.737351 0.521059 18 1 0 -4.591803 -0.429811 0.795179 19 6 0 1.612728 -2.217072 -0.705613 20 1 0 2.294322 -2.600865 -1.471774 21 1 0 1.613376 -2.842126 0.193455 22 1 0 0.596871 -2.083557 -1.095923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090397 0.000000 3 C 1.476988 2.208886 0.000000 4 H 2.196104 2.734123 1.095676 0.000000 5 C 2.433767 3.192363 1.337855 2.147595 0.000000 6 H 2.688781 3.374818 2.138412 3.130281 1.099463 7 C 1.338493 2.144266 2.419698 3.126223 3.058467 8 H 2.153492 2.562763 3.449428 4.114220 4.090564 9 C 3.796393 4.578438 2.474884 2.780622 1.473897 10 C 2.449765 3.471771 2.782985 3.407420 3.005037 11 O 4.397772 5.201805 2.995630 2.868473 2.431879 12 O 3.354401 4.359938 3.510402 4.254261 3.265890 13 O 4.718656 5.450587 3.575092 4.069840 2.302954 14 O 2.986718 3.978553 3.027373 3.201760 3.510132 15 C 6.056860 6.840872 4.850253 5.180048 3.654234 16 H 6.393701 7.149217 5.048752 5.149777 4.020992 17 H 6.248893 7.141243 5.149593 5.513644 3.988116 18 H 6.710412 7.413975 5.571374 5.989775 4.303599 19 C 4.289734 5.325016 3.974584 4.022118 4.135590 20 H 4.902030 5.856945 4.652819 4.494756 5.015059 21 H 4.843333 5.902343 4.648855 4.885984 4.599268 22 H 4.371688 5.414528 3.686480 3.645748 3.658094 6 7 8 9 10 6 H 0.000000 7 C 3.088762 0.000000 8 H 3.974982 1.089055 0.000000 9 C 2.167144 4.313056 5.377762 0.000000 10 C 3.077949 1.491578 2.192865 3.867473 0.000000 11 O 3.297629 4.885547 5.970005 1.210248 4.303925 12 O 3.047249 2.444273 2.980271 3.920439 1.206449 13 O 2.377913 5.137824 6.127910 1.377810 4.635401 14 O 3.952828 2.316443 2.998112 4.067437 1.377034 15 C 3.782709 6.379390 7.373907 2.414280 5.656190 16 H 4.403952 6.829393 7.875431 2.597724 6.132422 17 H 4.054817 6.346351 7.296312 2.834253 5.403915 18 H 4.228935 7.069017 8.020475 3.242975 6.437038 19 C 4.615134 3.681952 4.360033 4.201966 2.420698 20 H 5.589095 4.312022 4.880433 5.062830 3.238860 21 H 4.854904 4.028457 4.574429 4.660354 2.591134 22 H 4.267794 4.056164 4.913348 3.395356 2.863889 11 12 13 14 15 11 O 0.000000 12 O 4.471070 0.000000 13 O 2.269375 4.358090 0.000000 14 O 4.109564 2.268953 5.084721 0.000000 15 C 2.706724 5.244472 1.451136 5.940388 0.000000 16 H 2.442606 5.881561 2.107397 6.199355 1.095528 17 H 3.015475 4.838226 2.067856 5.658832 1.094708 18 H 3.701872 5.942941 2.004728 6.866256 1.095127 19 C 3.971014 2.718967 5.114656 1.453316 5.631223 20 H 4.658633 3.699290 6.071926 2.006632 6.533431 21 H 4.576029 2.435186 5.332004 2.110118 5.756445 22 H 2.991599 3.065634 4.327876 2.067112 4.722185 16 17 18 19 20 16 H 0.000000 17 H 1.805751 0.000000 18 H 1.815726 1.812846 0.000000 19 C 5.817180 5.150398 6.628943 0.000000 20 H 6.597407 6.063072 7.567779 1.094929 0.000000 21 H 6.092136 5.111364 6.684727 1.094996 1.815181 22 H 4.802029 4.294418 5.764849 1.096419 1.813894 21 22 21 H 0.000000 22 H 1.808647 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3817810 0.5939087 0.5191362 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.7389882268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000244 0.000017 -0.000137 Rot= 1.000000 0.000024 0.000048 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217136044443 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9945 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=1.54D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=3.76D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.73D-07 Max=5.99D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.63D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.17D-08 Max=2.18D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.40D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173682 -0.000085515 -0.000157746 2 1 -0.000037838 -0.000001756 -0.000028201 3 6 -0.000414445 -0.000201603 0.000335571 4 1 -0.000081552 0.000041811 0.000029577 5 6 -0.000057142 -0.000818757 0.000494594 6 1 0.000032396 -0.000148371 0.000039745 7 6 0.000472499 0.000185565 -0.000496923 8 1 0.000056797 0.000043178 -0.000091160 9 6 -0.000446311 -0.000039926 0.000036657 10 6 0.000878729 0.000065846 0.000060746 11 8 -0.001134455 0.001251284 -0.000623626 12 8 0.002087079 0.000230310 0.000734924 13 8 -0.000561774 -0.000554061 0.000060461 14 8 0.000418605 -0.000244761 0.000046373 15 6 -0.001042943 0.000460848 -0.000958857 16 1 -0.000044797 0.000100172 -0.000084198 17 1 -0.000160265 0.000012944 -0.000110719 18 1 -0.000088990 0.000060778 -0.000100433 19 6 0.000244941 -0.000282445 0.000623898 20 1 0.000017658 -0.000058720 0.000072045 21 1 0.000011660 0.000012103 0.000073739 22 1 0.000023832 -0.000028926 0.000043536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002087079 RMS 0.000472610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004617641 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.75662 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.621077 1.999341 0.079927 2 1 0 1.905164 3.050234 0.015752 3 6 0 0.403815 1.568139 -0.636659 4 1 0 0.476525 1.508485 -1.728385 5 6 0 -0.659852 1.147954 0.057530 6 1 0 -0.742883 1.281300 1.145644 7 6 0 2.316749 1.084341 0.765668 8 1 0 3.230103 1.289266 1.322377 9 6 0 -1.732285 0.323931 -0.528499 10 6 0 1.850842 -0.332136 0.796438 11 8 0 -1.755306 -0.282638 -1.575539 12 8 0 1.276459 -0.933381 1.670598 13 8 0 -2.742747 0.226787 0.403066 14 8 0 2.151666 -0.897747 -0.422473 15 6 0 -3.767328 -0.773336 0.166503 16 1 0 -4.036403 -0.814496 -0.894705 17 1 0 -3.379996 -1.737197 0.511901 18 1 0 -4.599719 -0.424497 0.786760 19 6 0 1.614608 -2.219154 -0.701088 20 1 0 2.296167 -2.605987 -1.465744 21 1 0 1.614570 -2.841288 0.200045 22 1 0 0.599018 -2.086256 -1.092174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090505 0.000000 3 C 1.476875 2.208234 0.000000 4 H 2.195662 2.731302 1.095769 0.000000 5 C 2.434749 3.193700 1.337849 2.147283 0.000000 6 H 2.690658 3.379044 2.138643 3.130273 1.099394 7 C 1.338441 2.143948 2.420723 3.128357 3.060337 8 H 2.153335 2.561980 3.450144 4.115506 4.092867 9 C 3.797660 4.578206 2.474403 2.778801 1.473959 10 C 2.449891 3.471722 2.785445 3.413409 3.006699 11 O 4.398632 5.199931 2.994774 2.865756 2.431775 12 O 3.354080 4.359240 3.513195 4.260948 3.268523 13 O 4.721158 5.452059 3.575067 4.068114 2.303562 14 O 2.987816 3.979869 3.030091 3.209587 3.509976 15 C 6.060541 6.842484 4.850362 5.177606 3.655084 16 H 6.393331 7.146138 5.045698 5.143713 4.019834 17 H 6.257720 7.148327 5.153801 5.515985 3.991208 18 H 6.713636 7.414965 5.570643 5.985869 4.304292 19 C 4.290190 5.325856 3.976652 4.030616 4.133533 20 H 4.904477 5.860082 4.657436 4.506546 5.015026 21 H 4.842124 5.901563 4.648554 4.892291 4.594275 22 H 4.371559 5.414522 3.687845 3.652661 3.656048 6 7 8 9 10 6 H 0.000000 7 C 3.089421 0.000000 8 H 3.976922 1.089098 0.000000 9 C 2.167539 4.318306 5.383577 0.000000 10 C 3.074497 1.491450 2.192696 3.876168 0.000000 11 O 3.297838 4.891985 5.976881 1.210268 4.316600 12 O 3.042717 2.443829 2.979621 3.933115 1.206468 13 O 2.379680 5.144452 6.135873 1.377783 4.644158 14 O 3.947866 2.316809 2.998425 4.072936 1.377010 15 C 3.785171 6.389520 7.386096 2.414213 5.670566 16 H 4.404845 6.835567 7.883107 2.595975 6.144290 17 H 4.057995 6.362263 7.315037 2.836483 5.423728 18 H 4.232461 7.079164 8.033055 3.242256 6.451229 19 C 4.606665 3.682045 4.360418 4.206989 2.420584 20 H 5.582667 4.312556 4.880456 5.068655 3.238237 21 H 4.842259 4.027847 4.575047 4.663778 2.589856 22 H 4.260159 4.056459 4.913940 3.400250 2.865459 11 12 13 14 15 11 O 0.000000 12 O 4.489150 0.000000 13 O 2.269236 4.371115 0.000000 14 O 4.119751 2.268965 5.089339 0.000000 15 C 2.706239 5.265710 1.451198 5.949526 0.000000 16 H 2.439223 5.900968 2.107612 6.206620 1.095563 17 H 3.018736 4.865314 2.067648 5.672479 1.094694 18 H 3.700170 5.964025 2.004927 6.875129 1.095117 19 C 3.983853 2.718906 5.117454 1.453333 5.639889 20 H 4.671664 3.697845 6.075172 2.006833 6.541316 21 H 4.588622 2.432480 5.332966 2.110297 5.765621 22 H 3.004917 3.069357 4.330509 2.066826 4.730012 16 17 18 19 20 16 H 0.000000 17 H 1.805765 0.000000 18 H 1.815695 1.812857 0.000000 19 C 5.826189 5.162335 6.637194 0.000000 20 H 6.605828 6.073278 7.575349 1.094925 0.000000 21 H 6.102447 5.124643 6.693467 1.095030 1.815156 22 H 4.810769 4.304353 5.772235 1.096373 1.813832 21 22 21 H 0.000000 22 H 1.808659 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3829060 0.5918996 0.5177166 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.5778957287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000236 0.000020 -0.000132 Rot= 1.000000 0.000025 0.000048 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217326189274 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9945 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=1.54D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.34D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=3.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.71D-07 Max=5.96D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.63D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.17D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.38D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176662 -0.000083634 -0.000154786 2 1 -0.000037193 -0.000001835 -0.000027375 3 6 -0.000408096 -0.000192962 0.000320946 4 1 -0.000080518 0.000042789 0.000029206 5 6 -0.000050466 -0.000812454 0.000472211 6 1 0.000032824 -0.000147411 0.000036877 7 6 0.000443299 0.000180671 -0.000480437 8 1 0.000053297 0.000042208 -0.000087870 9 6 -0.000435177 -0.000042690 0.000030775 10 6 0.000849286 0.000062653 0.000060097 11 8 -0.001121168 0.001238217 -0.000611462 12 8 0.002055109 0.000210771 0.000718353 13 8 -0.000536406 -0.000552834 0.000064049 14 8 0.000386521 -0.000227826 0.000040343 15 6 -0.001024298 0.000473905 -0.000932059 16 1 -0.000044917 0.000101465 -0.000080927 17 1 -0.000158610 0.000014779 -0.000109970 18 1 -0.000085890 0.000062129 -0.000096323 19 6 0.000275134 -0.000289517 0.000620017 20 1 0.000021658 -0.000056934 0.000071723 21 1 0.000016363 0.000011624 0.000073259 22 1 0.000025910 -0.000033114 0.000043352 ------------------------------------------------------------------- Cartesian Forces: Max 0.002055109 RMS 0.000464061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004798220 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.93380 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.619718 1.998787 0.078761 2 1 0 1.901926 3.050222 0.013357 3 6 0 0.400850 1.566757 -0.634357 4 1 0 0.469635 1.512301 -1.726699 5 6 0 -0.660229 1.141962 0.060974 6 1 0 -0.740036 1.268512 1.150074 7 6 0 2.319965 1.085626 0.762191 8 1 0 3.235142 1.293021 1.315066 9 6 0 -1.735479 0.323712 -0.528123 10 6 0 1.857085 -0.331622 0.796802 11 8 0 -1.761510 -0.275906 -1.579110 12 8 0 1.287734 -0.932323 1.674645 13 8 0 -2.745601 0.223806 0.403482 14 8 0 2.153750 -0.898961 -0.422296 15 6 0 -3.774913 -0.769790 0.159695 16 1 0 -4.040829 -0.805565 -0.902541 17 1 0 -3.393673 -1.736928 0.502659 18 1 0 -4.607503 -0.418976 0.778551 19 6 0 1.616738 -2.221324 -0.696513 20 1 0 2.298371 -2.611040 -1.459631 21 1 0 1.616192 -2.840481 0.206709 22 1 0 0.601376 -2.089357 -1.088377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090612 0.000000 3 C 1.476761 2.207584 0.000000 4 H 2.195232 2.728453 1.095860 0.000000 5 C 2.435697 3.195052 1.337843 2.146979 0.000000 6 H 2.692480 3.383279 2.138870 3.130265 1.099328 7 C 1.338390 2.143629 2.421743 3.130551 3.062096 8 H 2.153172 2.561185 3.450854 4.116849 4.095055 9 C 3.798885 4.577966 2.473934 2.777022 1.474019 10 C 2.450047 3.471695 2.787952 3.419521 3.008281 11 O 4.399485 5.198061 2.993955 2.863123 2.431676 12 O 3.353874 4.358644 3.516171 4.267858 3.271261 13 O 4.723558 5.453469 3.575022 4.066402 2.304148 14 O 2.988845 3.981113 3.032721 3.217436 3.509615 15 C 6.064125 6.844005 4.850461 5.175191 3.655927 16 H 6.392897 7.142990 5.042653 5.137706 4.018667 17 H 6.266526 7.155389 5.158057 5.518394 3.994348 18 H 6.716663 7.415762 5.569834 5.981926 4.304930 19 C 4.290734 5.326767 3.978920 4.039440 4.131592 20 H 4.906906 5.863169 4.662151 4.518577 5.015035 21 H 4.840961 5.900798 4.648462 4.898915 4.589464 22 H 4.371744 5.414842 3.689650 3.660157 3.654323 6 7 8 9 10 6 H 0.000000 7 C 3.089904 0.000000 8 H 3.978676 1.089142 0.000000 9 C 2.167925 4.323430 5.389246 0.000000 10 C 3.070874 1.491324 2.192511 3.884765 0.000000 11 O 3.298042 4.898357 5.983671 1.210287 4.329237 12 O 3.038207 2.443398 2.978901 3.945837 1.206487 13 O 2.381407 5.150860 6.143573 1.377757 4.652732 14 O 3.942624 2.317158 2.998770 4.078263 1.376984 15 C 3.787612 6.399462 7.398036 2.414152 5.684830 16 H 4.405707 6.841611 7.890602 2.594243 6.156117 17 H 4.061232 6.378074 7.333606 2.838725 5.443516 18 H 4.235912 7.088999 8.045238 3.241528 6.465204 19 C 4.598176 3.682155 4.360768 4.212234 2.420482 20 H 5.576146 4.313038 4.880387 5.074684 3.237587 21 H 4.829656 4.027179 4.575510 4.667526 2.588554 22 H 4.252685 4.056928 4.914645 3.405536 2.867112 11 12 13 14 15 11 O 0.000000 12 O 4.507294 0.000000 13 O 2.269101 4.384094 0.000000 14 O 4.129852 2.268977 5.093737 0.000000 15 C 2.705764 5.286954 1.451258 5.958560 0.000000 16 H 2.435894 5.920434 2.107823 6.213869 1.095599 17 H 3.021971 4.892496 2.067441 5.686091 1.094680 18 H 3.698474 5.985009 2.005125 6.883819 1.095107 19 C 3.997022 2.718853 5.120415 1.453348 5.648888 20 H 4.685057 3.696372 6.078585 2.007036 6.549595 21 H 4.601637 2.429771 5.334212 2.110477 5.775291 22 H 3.018717 3.073126 4.333430 2.066536 4.738233 16 17 18 19 20 16 H 0.000000 17 H 1.805778 0.000000 18 H 1.815665 1.812869 0.000000 19 C 5.835656 5.174637 6.645709 0.000000 20 H 6.614798 6.083915 7.583251 1.094921 0.000000 21 H 6.113363 5.138499 6.702617 1.095064 1.815131 22 H 4.820034 4.314629 5.779967 1.096326 1.813773 21 22 21 H 0.000000 22 H 1.808669 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3840005 0.5899051 0.5163056 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.4170533857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000228 0.000022 -0.000127 Rot= 1.000000 0.000025 0.000048 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217513009012 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9945 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=1.55D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.37D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.37D-06 Max=3.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.68D-07 Max=5.94D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.62D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.16D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.37D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179534 -0.000082044 -0.000151503 2 1 -0.000036611 -0.000001917 -0.000026526 3 6 -0.000401825 -0.000185207 0.000307017 4 1 -0.000079438 0.000043568 0.000028873 5 6 -0.000044628 -0.000805762 0.000450090 6 1 0.000033109 -0.000146332 0.000034045 7 6 0.000415723 0.000175843 -0.000464225 8 1 0.000049982 0.000041278 -0.000084672 9 6 -0.000424873 -0.000044968 0.000024546 10 6 0.000821412 0.000059499 0.000059623 11 8 -0.001108509 0.001225655 -0.000599914 12 8 0.002023153 0.000192658 0.000701720 13 8 -0.000512785 -0.000550881 0.000066438 14 8 0.000357643 -0.000212568 0.000035477 15 6 -0.001005413 0.000485454 -0.000904940 16 1 -0.000045049 0.000102543 -0.000077648 17 1 -0.000156765 0.000016547 -0.000109122 18 1 -0.000082817 0.000063232 -0.000092164 19 6 0.000303253 -0.000295657 0.000615698 20 1 0.000025323 -0.000055146 0.000071257 21 1 0.000020793 0.000011118 0.000072670 22 1 0.000027858 -0.000036911 0.000043261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002023153 RMS 0.000455805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004976171 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.11099 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.618314 1.998232 0.077601 2 1 0 1.898679 3.050196 0.010998 3 6 0 0.397884 1.565408 -0.632117 4 1 0 0.462724 1.516250 -1.725040 5 6 0 -0.660573 1.135915 0.064316 6 1 0 -0.737119 1.255596 1.154360 7 6 0 2.323035 1.086900 0.758773 8 1 0 3.239963 1.296759 1.307896 9 6 0 -1.738654 0.323475 -0.527786 10 6 0 1.863233 -0.331120 0.797166 11 8 0 -1.767753 -0.269126 -1.582685 12 8 0 1.299026 -0.931348 1.678673 13 8 0 -2.748373 0.220788 0.403917 14 8 0 2.155717 -0.900115 -0.422140 15 6 0 -3.782490 -0.766099 0.152971 16 1 0 -4.045354 -0.796387 -0.910230 17 1 0 -3.407414 -1.736541 0.493343 18 1 0 -4.615150 -0.413265 0.770566 19 6 0 1.619110 -2.223575 -0.691894 20 1 0 2.300918 -2.616019 -1.453450 21 1 0 1.618232 -2.839708 0.213436 22 1 0 0.603937 -2.092838 -1.084525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090719 0.000000 3 C 1.476647 2.206938 0.000000 4 H 2.194814 2.725579 1.095947 0.000000 5 C 2.436615 3.196417 1.337839 2.146682 0.000000 6 H 2.694250 3.387520 2.139092 3.130257 1.099263 7 C 1.338339 2.143309 2.422757 3.132798 3.063754 8 H 2.153005 2.560377 3.451556 4.118243 4.097138 9 C 3.800071 4.577716 2.473475 2.775283 1.474077 10 C 2.450233 3.471688 2.790506 3.425745 3.009794 11 O 4.400331 5.196195 2.993172 2.860570 2.431584 12 O 3.353775 4.358143 3.519318 4.274973 3.274103 13 O 4.725859 5.454817 3.574955 4.064705 2.304712 14 O 2.989809 3.982290 3.035271 3.225305 3.509066 15 C 6.067610 6.845432 4.850548 5.172803 3.656759 16 H 6.392405 7.139775 5.039622 5.131762 4.017496 17 H 6.275294 7.162411 5.162346 5.520855 3.997525 18 H 6.719493 7.416365 5.568947 5.977950 4.305512 19 C 4.291361 5.327746 3.981377 4.048569 4.129768 20 H 4.909315 5.866207 4.666954 4.530823 5.015082 21 H 4.839847 5.900051 4.648576 4.905839 4.584842 22 H 4.372225 5.415470 3.691869 3.668203 3.652898 6 7 8 9 10 6 H 0.000000 7 C 3.090224 0.000000 8 H 3.980257 1.089189 0.000000 9 C 2.168303 4.328437 5.394778 0.000000 10 C 3.067098 1.491199 2.192309 3.893274 0.000000 11 O 3.298242 4.904669 5.990382 1.210303 4.341843 12 O 3.033729 2.442977 2.978115 3.958603 1.206506 13 O 2.383094 5.157058 6.151021 1.377733 4.661133 14 O 3.937123 2.317494 2.999144 4.083437 1.376956 15 C 3.790029 6.409215 7.409728 2.414097 5.698981 16 H 4.406540 6.847534 7.897923 2.592532 6.167908 17 H 4.064518 6.393771 7.352008 2.840973 5.463262 18 H 4.239283 7.098524 8.057028 3.240792 6.478959 19 C 4.589673 3.682281 4.361086 4.217698 2.420389 20 H 5.569537 4.313471 4.880232 5.080907 3.236912 21 H 4.817109 4.026462 4.575829 4.671597 2.587234 22 H 4.245356 4.057558 4.915452 3.411196 2.868839 11 12 13 14 15 11 O 0.000000 12 O 4.525497 0.000000 13 O 2.268969 4.397028 0.000000 14 O 4.139882 2.268988 5.097930 0.000000 15 C 2.705300 5.308189 1.451315 5.967496 0.000000 16 H 2.432625 5.939952 2.108029 6.221115 1.095634 17 H 3.025175 4.919747 2.067237 5.699661 1.094666 18 H 3.696787 6.005875 2.005320 6.892329 1.095097 19 C 4.010514 2.718803 5.123536 1.453362 5.658208 20 H 4.698797 3.694874 6.082156 2.007239 6.558250 21 H 4.615067 2.427066 5.335744 2.110656 5.785440 22 H 3.032986 3.076925 4.336624 2.066243 4.746828 16 17 18 19 20 16 H 0.000000 17 H 1.805790 0.000000 18 H 1.815634 1.812882 0.000000 19 C 5.845570 5.187285 6.654473 0.000000 20 H 6.624298 6.094960 7.591467 1.094917 0.000000 21 H 6.124867 5.152906 6.712159 1.095099 1.815105 22 H 4.829811 4.325222 5.788022 1.096279 1.813717 21 22 21 H 0.000000 22 H 1.808678 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3850661 0.5879246 0.5149027 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.2564403091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000220 0.000024 -0.000122 Rot= 1.000000 0.000026 0.000048 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217696600100 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9945 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=1.55D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.39D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.37D-06 Max=3.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.65D-07 Max=5.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.62D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.15D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.35D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182280 -0.000080743 -0.000147967 2 1 -0.000036083 -0.000002004 -0.000025661 3 6 -0.000395610 -0.000178282 0.000293723 4 1 -0.000078314 0.000044153 0.000028572 5 6 -0.000039605 -0.000798646 0.000428250 6 1 0.000033257 -0.000145128 0.000031255 7 6 0.000389678 0.000171082 -0.000448310 8 1 0.000046844 0.000040384 -0.000081566 9 6 -0.000415316 -0.000046778 0.000018033 10 6 0.000794997 0.000056375 0.000059290 11 8 -0.001096372 0.001213563 -0.000588853 12 8 0.001991186 0.000175872 0.000685084 13 8 -0.000490785 -0.000548270 0.000067778 14 8 0.000331733 -0.000198874 0.000031692 15 6 -0.000986338 0.000495545 -0.000877622 16 1 -0.000045184 0.000103421 -0.000074373 17 1 -0.000154747 0.000018243 -0.000108183 18 1 -0.000079781 0.000064095 -0.000087981 19 6 0.000329399 -0.000300898 0.000610955 20 1 0.000028674 -0.000053360 0.000070656 21 1 0.000024960 0.000010589 0.000071979 22 1 0.000029686 -0.000040338 0.000043249 ------------------------------------------------------------------- Cartesian Forces: Max 0.001991186 RMS 0.000447805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005151285 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.28818 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.616867 1.997673 0.076452 2 1 0 1.895420 3.050155 0.008676 3 6 0 0.394916 1.564087 -0.629939 4 1 0 0.455800 1.520319 -1.723403 5 6 0 -0.660889 1.129819 0.067550 6 1 0 -0.734142 1.242565 1.158497 7 6 0 2.325963 1.088164 0.755415 8 1 0 3.244572 1.300481 1.300867 9 6 0 -1.741813 0.323221 -0.527490 10 6 0 1.869293 -0.330632 0.797532 11 8 0 -1.774037 -0.262297 -1.586264 12 8 0 1.310329 -0.930449 1.682677 13 8 0 -2.751070 0.217735 0.404368 14 8 0 2.157577 -0.901213 -0.422001 15 6 0 -3.790054 -0.762271 0.146339 16 1 0 -4.049979 -0.786976 -0.917765 17 1 0 -3.421199 -1.736037 0.483959 18 1 0 -4.622654 -0.407380 0.762820 19 6 0 1.621717 -2.225904 -0.687232 20 1 0 2.303792 -2.620919 -1.447212 21 1 0 1.620681 -2.838974 0.220217 22 1 0 0.606693 -2.096677 -1.080614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090827 0.000000 3 C 1.476533 2.206295 0.000000 4 H 2.194407 2.722683 1.096032 0.000000 5 C 2.437504 3.197792 1.337836 2.146392 0.000000 6 H 2.695970 3.391764 2.139310 3.130248 1.099201 7 C 1.338288 2.142988 2.423768 3.135092 3.065319 8 H 2.152834 2.559556 3.452251 4.119683 4.099125 9 C 3.801220 4.577456 2.473025 2.773581 1.474133 10 C 2.450445 3.471699 2.793102 3.432069 3.011248 11 O 4.401173 5.194332 2.992423 2.858093 2.431498 12 O 3.353778 4.357731 3.522625 4.282274 3.277048 13 O 4.728064 5.456101 3.574868 4.063022 2.305254 14 O 2.990713 3.983405 3.037748 3.233188 3.508347 15 C 6.070995 6.846762 4.850621 5.170438 3.657579 16 H 6.391861 7.136500 5.036609 5.125886 4.016326 17 H 6.284009 7.169377 5.166655 5.523353 4.000730 18 H 6.722128 7.416776 5.567986 5.973945 4.306037 19 C 4.292067 5.328790 3.984013 4.057980 4.128058 20 H 4.911702 5.869196 4.671833 4.543260 5.015165 21 H 4.838785 5.899328 4.648893 4.913048 4.580413 22 H 4.372980 5.416387 3.694475 3.676765 3.651755 6 7 8 9 10 6 H 0.000000 7 C 3.090398 0.000000 8 H 3.981682 1.089238 0.000000 9 C 2.168673 4.333334 5.400182 0.000000 10 C 3.063188 1.491074 2.192092 3.901705 0.000000 11 O 3.298439 4.910927 5.997019 1.210319 4.354424 12 O 3.029293 2.442566 2.977268 3.971411 1.206526 13 O 2.384740 5.163056 6.158228 1.377710 4.669372 14 O 3.931386 2.317818 2.999548 4.088473 1.376928 15 C 3.792417 6.418781 7.421176 2.414048 5.713018 16 H 4.407343 6.853343 7.905079 2.590846 6.179666 17 H 4.067843 6.409343 7.370230 2.843222 5.482956 18 H 4.242570 7.107741 8.068428 3.240049 6.492493 19 C 4.581164 3.682422 4.361374 4.223375 2.420305 20 H 5.562848 4.313856 4.879998 5.087316 3.236214 21 H 4.804635 4.025701 4.576015 4.675993 2.585900 22 H 4.238159 4.058337 4.916355 3.417211 2.870629 11 12 13 14 15 11 O 0.000000 12 O 4.543756 0.000000 13 O 2.268840 4.409916 0.000000 14 O 4.149857 2.268999 5.101935 0.000000 15 C 2.704850 5.329402 1.451371 5.976340 0.000000 16 H 2.429422 5.959512 2.108232 6.228369 1.095668 17 H 3.028346 4.947045 2.067035 5.713181 1.094652 18 H 3.695113 6.026610 2.005513 6.900667 1.095088 19 C 4.024322 2.718756 5.126815 1.453375 5.667834 20 H 4.712869 3.693354 6.085880 2.007443 6.567263 21 H 4.628904 2.424371 5.337563 2.110834 5.796051 22 H 3.047705 3.080742 4.340074 2.065950 4.755779 16 17 18 19 20 16 H 0.000000 17 H 1.805800 0.000000 18 H 1.815603 1.812894 0.000000 19 C 5.855920 5.200256 6.663471 0.000000 20 H 6.634310 6.106387 7.599977 1.094913 0.000000 21 H 6.136944 5.167841 6.722075 1.095134 1.815079 22 H 4.840085 4.336111 5.796381 1.096232 1.813663 21 22 21 H 0.000000 22 H 1.808684 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3861039 0.5859575 0.5135076 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.0960337847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000212 0.000025 -0.000117 Rot= 1.000000 0.000026 0.000048 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217877045686 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9945 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=1.55D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.41D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.36D-06 Max=3.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.62D-07 Max=5.88D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.62D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.14D-08 Max=2.15D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.33D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184870 -0.000079724 -0.000144242 2 1 -0.000035601 -0.000002097 -0.000024791 3 6 -0.000389436 -0.000172141 0.000281009 4 1 -0.000077148 0.000044551 0.000028296 5 6 -0.000035354 -0.000791059 0.000406721 6 1 0.000033277 -0.000143796 0.000028515 7 6 0.000365070 0.000166368 -0.000432706 8 1 0.000043869 0.000039522 -0.000078549 9 6 -0.000406468 -0.000048112 0.000011353 10 6 0.000769912 0.000053287 0.000059122 11 8 -0.001084658 0.001201875 -0.000578211 12 8 0.001959208 0.000160338 0.000668470 13 8 -0.000470266 -0.000545074 0.000068179 14 8 0.000308573 -0.000186644 0.000028880 15 6 -0.000967111 0.000504233 -0.000850208 16 1 -0.000045314 0.000104110 -0.000071111 17 1 -0.000152576 0.000019863 -0.000107160 18 1 -0.000076789 0.000064728 -0.000083794 19 6 0.000353676 -0.000305283 0.000605801 20 1 0.000031730 -0.000051576 0.000069929 21 1 0.000028877 0.000010044 0.000071194 22 1 0.000031398 -0.000043414 0.000043303 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959208 RMS 0.000440028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005322523 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.46537 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.615377 1.997110 0.075314 2 1 0 1.892145 3.050099 0.006396 3 6 0 0.391948 1.562789 -0.627819 4 1 0 0.448867 1.524493 -1.721785 5 6 0 -0.661183 1.123677 0.070675 6 1 0 -0.731116 1.229430 1.162478 7 6 0 2.328755 1.089415 0.752117 8 1 0 3.248976 1.304188 1.293981 9 6 0 -1.744960 0.322955 -0.527239 10 6 0 1.875268 -0.330157 0.797901 11 8 0 -1.780363 -0.255416 -1.589848 12 8 0 1.321640 -0.929625 1.686657 13 8 0 -2.753696 0.214650 0.404828 14 8 0 2.159342 -0.902261 -0.421873 15 6 0 -3.797602 -0.758312 0.139805 16 1 0 -4.054703 -0.777344 -0.925136 17 1 0 -3.435014 -1.735416 0.474516 18 1 0 -4.630010 -0.401338 0.755323 19 6 0 1.624554 -2.228306 -0.682531 20 1 0 2.306978 -2.625737 -1.440931 21 1 0 1.623527 -2.838281 0.227043 22 1 0 0.609635 -2.100854 -1.076637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090934 0.000000 3 C 1.476418 2.205655 0.000000 4 H 2.194009 2.719768 1.096115 0.000000 5 C 2.438366 3.199174 1.337833 2.146107 0.000000 6 H 2.697645 3.396006 2.139525 3.130239 1.099140 7 C 1.338238 2.142664 2.424774 3.137429 3.066800 8 H 2.152658 2.558724 3.452941 4.121163 4.101024 9 C 3.802332 4.577184 2.472586 2.771915 1.474188 10 C 2.450683 3.471728 2.795740 3.438483 3.012652 11 O 4.402010 5.192470 2.991706 2.855688 2.431419 12 O 3.353876 4.357402 3.526082 4.289744 3.280096 13 O 4.730173 5.457321 3.574760 4.061352 2.305775 14 O 2.991562 3.984465 3.040159 3.241085 3.507476 15 C 6.074278 6.847993 4.850678 5.168095 3.658386 16 H 6.391268 7.133167 5.033619 5.120082 4.015159 17 H 6.292659 7.176274 5.170970 5.525873 4.003953 18 H 6.724569 7.416995 5.566951 5.969915 4.306507 19 C 4.292849 5.329895 3.986817 4.067651 4.126463 20 H 4.914064 5.872134 4.676777 4.555861 5.015280 21 H 4.837778 5.898632 4.649408 4.920524 4.576184 22 H 4.373993 5.417575 3.697446 3.685811 3.650877 6 7 8 9 10 6 H 0.000000 7 C 3.090439 0.000000 8 H 3.982965 1.089289 0.000000 9 C 2.169037 4.338129 5.405465 0.000000 10 C 3.059161 1.490950 2.191860 3.910065 0.000000 11 O 3.298634 4.917136 6.003589 1.210333 4.366987 12 O 3.024912 2.442164 2.976363 3.984260 1.206545 13 O 2.386345 5.168861 6.165205 1.377688 4.677460 14 O 3.925433 2.318130 2.999979 4.093389 1.376899 15 C 3.794775 6.428162 7.432381 2.414005 5.726941 16 H 4.408118 6.859045 7.912078 2.589188 6.191397 17 H 4.071200 6.424777 7.388263 2.845467 5.502583 18 H 4.245769 7.116654 8.079442 3.239302 6.505807 19 C 4.572655 3.682578 4.361635 4.229264 2.420228 20 H 5.556084 4.314196 4.879694 5.093901 3.235495 21 H 4.792250 4.024903 4.576078 4.680712 2.584558 22 H 4.231081 4.059252 4.917343 3.423567 2.872471 11 12 13 14 15 11 O 0.000000 12 O 4.562068 0.000000 13 O 2.268716 4.422761 0.000000 14 O 4.159790 2.269007 5.105768 0.000000 15 C 2.704413 5.350583 1.451425 5.985097 0.000000 16 H 2.426287 5.979107 2.108430 6.235642 1.095702 17 H 3.031479 4.974368 2.066836 5.726646 1.094638 18 H 3.693455 6.047198 2.005703 6.908836 1.095079 19 C 4.038437 2.718710 5.130249 1.453388 5.677753 20 H 4.727257 3.691815 6.089750 2.007647 6.576617 21 H 4.643141 2.421690 5.339671 2.111010 5.807110 22 H 3.062861 3.084563 4.343766 2.065656 4.765069 16 17 18 19 20 16 H 0.000000 17 H 1.805808 0.000000 18 H 1.815573 1.812907 0.000000 19 C 5.866694 5.213532 6.672691 0.000000 20 H 6.644817 6.118176 7.608764 1.094909 0.000000 21 H 6.149576 5.183280 6.732348 1.095169 1.815052 22 H 4.850844 4.347276 5.805025 1.096186 1.813611 21 22 21 H 0.000000 22 H 1.808689 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3871157 0.5840033 0.5121197 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.9358096640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000204 0.000027 -0.000112 Rot= 1.000000 0.000027 0.000048 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218054417146 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9945 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=1.55D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.42D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.36D-06 Max=3.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.59D-07 Max=5.85D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.61D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.13D-08 Max=2.14D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.31D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187284 -0.000078971 -0.000140378 2 1 -0.000035156 -0.000002198 -0.000023915 3 6 -0.000383291 -0.000166732 0.000268814 4 1 -0.000075940 0.000044768 0.000028035 5 6 -0.000031839 -0.000782979 0.000385533 6 1 0.000033172 -0.000142331 0.000025828 7 6 0.000341822 0.000161715 -0.000417429 8 1 0.000041047 0.000038691 -0.000075621 9 6 -0.000398249 -0.000048995 0.000004551 10 6 0.000746071 0.000050201 0.000059079 11 8 -0.001073277 0.001190559 -0.000567881 12 8 0.001927191 0.000145964 0.000651931 13 8 -0.000451124 -0.000541349 0.000067767 14 8 0.000287938 -0.000175753 0.000026963 15 6 -0.000947771 0.000511564 -0.000822797 16 1 -0.000045431 0.000104622 -0.000067869 17 1 -0.000150269 0.000021405 -0.000106061 18 1 -0.000073844 0.000065143 -0.000079621 19 6 0.000376176 -0.000308851 0.000600252 20 1 0.000034506 -0.000049795 0.000069086 21 1 0.000032554 0.000009486 0.000070322 22 1 0.000032998 -0.000046162 0.000043412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927191 RMS 0.000432445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005490753 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.64256 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.613844 1.996539 0.074188 2 1 0 1.888852 3.050027 0.004159 3 6 0 0.388979 1.561509 -0.625758 4 1 0 0.441931 1.528757 -1.720184 5 6 0 -0.661457 1.117494 0.073689 6 1 0 -0.728051 1.216206 1.166300 7 6 0 2.331415 1.090653 0.748881 8 1 0 3.253180 1.307881 1.287236 9 6 0 -1.748098 0.322679 -0.527034 10 6 0 1.881162 -0.329697 0.798274 11 8 0 -1.786733 -0.248484 -1.593437 12 8 0 1.332955 -0.928869 1.690610 13 8 0 -2.756256 0.211538 0.405295 14 8 0 2.161023 -0.903265 -0.421753 15 6 0 -3.805127 -0.754232 0.133374 16 1 0 -4.059526 -0.767503 -0.932338 17 1 0 -3.448842 -1.734679 0.465019 18 1 0 -4.637216 -0.395156 0.748086 19 6 0 1.627612 -2.230775 -0.677795 20 1 0 2.310461 -2.630470 -1.434617 21 1 0 1.626764 -2.837634 0.233903 22 1 0 0.612758 -2.105351 -1.072590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091041 0.000000 3 C 1.476303 2.205017 0.000000 4 H 2.193621 2.716837 1.096195 0.000000 5 C 2.439204 3.200561 1.337831 2.145829 0.000000 6 H 2.699278 3.400243 2.139735 3.130230 1.099081 7 C 1.338188 2.142340 2.425777 3.139804 3.068206 8 H 2.152477 2.557880 3.453624 4.122679 4.102844 9 C 3.803410 4.576898 2.472154 2.770281 1.474241 10 C 2.450946 3.471774 2.798418 3.444978 3.014017 11 O 4.402843 5.190608 2.991020 2.853347 2.431347 12 O 3.354062 4.357150 3.529680 4.297368 3.283248 13 O 4.732191 5.458476 3.574633 4.059695 2.306274 14 O 2.992361 3.985473 3.042510 3.248989 3.506468 15 C 6.077458 6.849122 4.850718 5.165773 3.659178 16 H 6.390630 7.129780 5.030655 5.114355 4.013998 17 H 6.301232 7.183090 5.175280 5.528403 4.007187 18 H 6.726819 7.417025 5.565844 5.965863 4.306922 19 C 4.293700 5.331058 3.989780 4.077561 4.124982 20 H 4.916399 5.875021 4.681777 4.568602 5.015428 21 H 4.836828 5.897968 4.650117 4.928251 4.572162 22 H 4.375246 5.419015 3.700756 3.695308 3.650248 6 7 8 9 10 6 H 0.000000 7 C 3.090361 0.000000 8 H 3.984122 1.089342 0.000000 9 C 2.169393 4.342830 5.410636 0.000000 10 C 3.055037 1.490826 2.191615 3.918363 0.000000 11 O 3.298829 4.923300 6.010097 1.210346 4.379536 12 O 3.020595 2.441771 2.975403 3.997150 1.206566 13 O 2.387907 5.174484 6.171961 1.377668 4.685404 14 O 3.919287 2.318431 3.000436 4.098201 1.376869 15 C 3.797099 6.437359 7.443346 2.413968 5.740750 16 H 4.408867 6.864646 7.918927 2.587560 6.203102 17 H 4.074582 6.440066 7.406099 2.847704 5.522135 18 H 4.248877 7.125268 8.090078 3.238552 6.518900 19 C 4.564155 3.682747 4.361870 4.235360 2.420158 20 H 5.549255 4.314494 4.879324 5.100657 3.234757 21 H 4.779972 4.024074 4.576028 4.685755 2.583211 22 H 4.224113 4.060292 4.918409 3.430249 2.874356 11 12 13 14 15 11 O 0.000000 12 O 4.580431 0.000000 13 O 2.268595 4.435562 0.000000 14 O 4.169695 2.269015 5.109444 0.000000 15 C 2.703992 5.371720 1.451476 5.993773 0.000000 16 H 2.423226 5.998729 2.108624 6.242945 1.095735 17 H 3.034571 5.001699 2.066640 5.740052 1.094625 18 H 3.691815 6.067631 2.005890 6.916845 1.095070 19 C 4.052854 2.718663 5.133836 1.453399 5.687954 20 H 4.741948 3.690258 6.093759 2.007850 6.586294 21 H 4.657771 2.419029 5.342067 2.111185 5.818600 22 H 3.078440 3.088376 4.347686 2.065362 4.774681 16 17 18 19 20 16 H 0.000000 17 H 1.805816 0.000000 18 H 1.815542 1.812921 0.000000 19 C 5.877882 5.227095 6.682118 0.000000 20 H 6.655799 6.130304 7.617810 1.094905 0.000000 21 H 6.162748 5.199202 6.742961 1.095204 1.815026 22 H 4.862073 4.358696 5.813936 1.096139 1.813562 21 22 21 H 0.000000 22 H 1.808693 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3881028 0.5820612 0.5107385 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.7757425977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000197 0.000029 -0.000106 Rot= 1.000000 0.000027 0.000047 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218228775472 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9945 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=1.55D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.44D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=3.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.57D-07 Max=5.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.61D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.12D-08 Max=2.13D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.29D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189512 -0.000078475 -0.000136429 2 1 -0.000034745 -0.000002307 -0.000023049 3 6 -0.000377154 -0.000162010 0.000257107 4 1 -0.000074690 0.000044810 0.000027782 5 6 -0.000029007 -0.000774365 0.000364707 6 1 0.000032948 -0.000140732 0.000023206 7 6 0.000319837 0.000157072 -0.000402477 8 1 0.000038371 0.000037883 -0.000072780 9 6 -0.000390610 -0.000049459 -0.000002342 10 6 0.000723372 0.000047177 0.000059147 11 8 -0.001062148 0.001179571 -0.000557765 12 8 0.001895134 0.000132667 0.000635500 13 8 -0.000433254 -0.000537147 0.000066652 14 8 0.000269625 -0.000166115 0.000025851 15 6 -0.000928356 0.000517586 -0.000795475 16 1 -0.000045530 0.000104969 -0.000064655 17 1 -0.000147839 0.000022866 -0.000104895 18 1 -0.000070951 0.000065349 -0.000075479 19 6 0.000396992 -0.000311639 0.000594321 20 1 0.000037021 -0.000048024 0.000068133 21 1 0.000036004 0.000008920 0.000069373 22 1 0.000034492 -0.000048598 0.000043566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001895134 RMS 0.000425028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005655513 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.81975 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612268 1.995960 0.073078 2 1 0 1.885538 3.049939 0.001967 3 6 0 0.386012 1.560245 -0.623755 4 1 0 0.434997 1.533098 -1.718597 5 6 0 -0.661717 1.111276 0.076589 6 1 0 -0.724957 1.202904 1.169959 7 6 0 2.333948 1.091878 0.745707 8 1 0 3.257191 1.311560 1.280633 9 6 0 -1.751230 0.322397 -0.526878 10 6 0 1.886980 -0.329252 0.798653 11 8 0 -1.793146 -0.241498 -1.597032 12 8 0 1.344271 -0.928179 1.694535 13 8 0 -2.758754 0.208398 0.405763 14 8 0 2.162628 -0.904229 -0.421635 15 6 0 -3.812627 -0.750036 0.127050 16 1 0 -4.064448 -0.757464 -0.939364 17 1 0 -3.462670 -1.733826 0.455474 18 1 0 -4.644268 -0.388848 0.741117 19 6 0 1.630885 -2.233309 -0.673027 20 1 0 2.314225 -2.635113 -1.428282 21 1 0 1.630380 -2.837034 0.240791 22 1 0 0.616056 -2.110146 -1.068466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091148 0.000000 3 C 1.476187 2.204381 0.000000 4 H 2.193241 2.713893 1.096274 0.000000 5 C 2.440018 3.201951 1.337830 2.145555 0.000000 6 H 2.700871 3.404471 2.139942 3.130219 1.099023 7 C 1.338139 2.142013 2.426777 3.142210 3.069544 8 H 2.152293 2.557025 3.454303 4.124226 4.104592 9 C 3.804456 4.576598 2.471731 2.768678 1.474294 10 C 2.451232 3.471835 2.801133 3.451543 3.015353 11 O 4.403672 5.188744 2.990363 2.851068 2.431283 12 O 3.354331 4.356969 3.533409 4.305129 3.286505 13 O 4.734120 5.459565 3.574485 4.058051 2.306753 14 O 2.993114 3.986434 3.044807 3.256898 3.505341 15 C 6.080534 6.850149 4.850739 5.163470 3.659954 16 H 6.389952 7.126342 5.027720 5.108706 4.012845 17 H 6.309717 7.189812 5.179574 5.530930 4.010424 18 H 6.728880 7.416870 5.564670 5.961795 4.307282 19 C 4.294617 5.332276 3.992892 4.087687 4.123615 20 H 4.918705 5.877856 4.686822 4.581459 5.015606 21 H 4.835938 5.897338 4.651017 4.936214 4.568351 22 H 4.376719 5.420691 3.704383 3.705224 3.649852 6 7 8 9 10 6 H 0.000000 7 C 3.090180 0.000000 8 H 3.985167 1.089396 0.000000 9 C 2.169743 4.347442 5.415701 0.000000 10 C 3.050833 1.490703 2.191358 3.926608 0.000000 11 O 3.299025 4.929423 6.016547 1.210357 4.392076 12 O 3.016355 2.441386 2.974392 4.010080 1.206586 13 O 2.389428 5.179933 6.178508 1.377650 4.693216 14 O 3.912969 2.318724 3.000917 4.102923 1.376838 15 C 3.799387 6.446376 7.454076 2.413937 5.754444 16 H 4.409590 6.870152 7.925632 2.585966 6.214786 17 H 4.077983 6.455200 7.423732 2.849928 5.541602 18 H 4.251892 7.133587 8.100340 3.237800 6.531773 19 C 4.555672 3.682929 4.362081 4.241662 2.420094 20 H 5.542369 4.314751 4.878896 5.107575 3.234002 21 H 4.767816 4.023220 4.575873 4.691120 2.581864 22 H 4.217246 4.061445 4.919546 3.437241 2.876276 11 12 13 14 15 11 O 0.000000 12 O 4.598840 0.000000 13 O 2.268479 4.448321 0.000000 14 O 4.179584 2.269021 5.112977 0.000000 15 C 2.703586 5.392805 1.451525 6.002375 0.000000 16 H 2.420241 6.018373 2.108813 6.250285 1.095768 17 H 3.037620 5.029018 2.066447 5.753393 1.094611 18 H 3.690197 6.087897 2.006073 6.924698 1.095062 19 C 4.067565 2.718614 5.137573 1.453410 5.698425 20 H 4.756928 3.688687 6.097901 2.008053 6.596278 21 H 4.672787 2.416393 5.344752 2.111358 5.830508 22 H 3.094427 3.092170 4.351821 2.065070 4.784599 16 17 18 19 20 16 H 0.000000 17 H 1.805822 0.000000 18 H 1.815512 1.812934 0.000000 19 C 5.889472 5.240926 6.691740 0.000000 20 H 6.667240 6.142750 7.627098 1.094902 0.000000 21 H 6.176443 5.215584 6.753899 1.095239 1.814999 22 H 4.873760 4.370356 5.823097 1.096093 1.813515 21 22 21 H 0.000000 22 H 1.808695 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3890668 0.5801308 0.5093637 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.6158070303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000189 0.000031 -0.000101 Rot= 1.000000 0.000027 0.000047 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218400172600 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9945 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=1.55D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.45D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=3.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.54D-07 Max=5.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.60D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.13D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.27D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191538 -0.000078222 -0.000132435 2 1 -0.000034360 -0.000002424 -0.000022192 3 6 -0.000371012 -0.000157928 0.000245838 4 1 -0.000073399 0.000044684 0.000027528 5 6 -0.000026826 -0.000765207 0.000344270 6 1 0.000032613 -0.000138998 0.000020652 7 6 0.000299052 0.000152454 -0.000387859 8 1 0.000035831 0.000037099 -0.000070024 9 6 -0.000383497 -0.000049518 -0.000009257 10 6 0.000701733 0.000044192 0.000059319 11 8 -0.001051195 0.001168864 -0.000547802 12 8 0.001863022 0.000120373 0.000619200 13 8 -0.000416553 -0.000532518 0.000064928 14 8 0.000253430 -0.000157619 0.000025462 15 6 -0.000908898 0.000522353 -0.000768321 16 1 -0.000045604 0.000105159 -0.000061472 17 1 -0.000145303 0.000024247 -0.000103667 18 1 -0.000068115 0.000065356 -0.000071382 19 6 0.000416210 -0.000313692 0.000588025 20 1 0.000039289 -0.000046265 0.000067078 21 1 0.000039235 0.000008350 0.000068355 22 1 0.000035883 -0.000050741 0.000043755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001863022 RMS 0.000417757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005816899 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.99694 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.610651 1.995370 0.071982 2 1 0 1.882202 3.049832 -0.000180 3 6 0 0.383045 1.558990 -0.621807 4 1 0 0.428070 1.537501 -1.717022 5 6 0 -0.661967 1.105028 0.079375 6 1 0 -0.721843 1.189539 1.173450 7 6 0 2.336357 1.093088 0.742595 8 1 0 3.261014 1.315226 1.274169 9 6 0 -1.754359 0.322110 -0.526773 10 6 0 1.892725 -0.328823 0.799037 11 8 0 -1.799603 -0.234456 -1.600633 12 8 0 1.355585 -0.927551 1.698429 13 8 0 -2.761195 0.205235 0.406230 14 8 0 2.164169 -0.905159 -0.421516 15 6 0 -3.820098 -0.745733 0.120839 16 1 0 -4.069468 -0.747237 -0.946209 17 1 0 -3.476485 -1.732859 0.445886 18 1 0 -4.651165 -0.382431 0.734422 19 6 0 1.634368 -2.235902 -0.668230 20 1 0 2.318258 -2.639664 -1.421936 21 1 0 1.634369 -2.836485 0.247699 22 1 0 0.619521 -2.115223 -1.064263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091255 0.000000 3 C 1.476071 2.203747 0.000000 4 H 2.192869 2.710939 1.096350 0.000000 5 C 2.440810 3.203340 1.337829 2.145286 0.000000 6 H 2.702429 3.408687 2.140145 3.130208 1.098967 7 C 1.338090 2.141686 2.427774 3.144643 3.070823 8 H 2.152104 2.556159 3.454976 4.125798 4.106276 9 C 3.805469 4.576281 2.471315 2.767104 1.474345 10 C 2.451540 3.471911 2.803884 3.458169 3.016669 11 O 4.404497 5.186876 2.989732 2.848843 2.431225 12 O 3.354677 4.356854 3.537261 4.313012 3.289868 13 O 4.735962 5.460589 3.574319 4.056419 2.307210 14 O 2.993826 3.987353 3.047056 3.264807 3.504110 15 C 6.083507 6.851072 4.850740 5.161184 3.660714 16 H 6.389237 7.122856 5.024817 5.103138 4.011704 17 H 6.318105 7.196433 5.183842 5.533442 4.013657 18 H 6.730758 7.416533 5.563429 5.957713 4.307589 19 C 4.295595 5.333544 3.996144 4.098010 4.122363 20 H 4.920979 5.880637 4.691903 4.594409 5.015814 21 H 4.835107 5.896744 4.652102 4.944395 4.564757 22 H 4.378397 5.422585 3.708305 3.715527 3.649675 6 7 8 9 10 6 H 0.000000 7 C 3.089908 0.000000 8 H 3.986113 1.089453 0.000000 9 C 2.170088 4.351972 5.420668 0.000000 10 C 3.046567 1.490580 2.191088 3.934807 0.000000 11 O 3.299222 4.935510 6.022944 1.210367 4.404612 12 O 3.012205 2.441008 2.973333 4.023050 1.206607 13 O 2.390907 5.185216 6.184853 1.377633 4.700902 14 O 3.906500 2.319008 3.001421 4.107570 1.376806 15 C 3.801638 6.455214 7.464575 2.413911 5.768025 16 H 4.410289 6.875569 7.932200 2.584407 6.226451 17 H 4.081399 6.470174 7.441155 2.852137 5.560976 18 H 4.254810 7.141617 8.110237 3.237047 6.544428 19 C 4.547215 3.683122 4.362270 4.248165 2.420035 20 H 5.535435 4.314969 4.878415 5.114649 3.233232 21 H 4.755798 4.022345 4.575623 4.696808 2.580521 22 H 4.210471 4.062699 4.920745 3.444531 2.878222 11 12 13 14 15 11 O 0.000000 12 O 4.617294 0.000000 13 O 2.268366 4.461038 0.000000 14 O 4.189469 2.269025 5.116381 0.000000 15 C 2.703196 5.413829 1.451573 6.010908 0.000000 16 H 2.417333 6.038031 2.108998 6.257673 1.095801 17 H 3.040623 5.056312 2.066258 5.766668 1.094598 18 H 3.688601 6.107987 2.006252 6.932403 1.095054 19 C 4.082563 2.718562 5.141458 1.453421 5.709154 20 H 4.772184 3.687106 6.102171 2.008256 6.606553 21 H 4.688182 2.413787 5.347726 2.111529 5.842820 22 H 3.110810 3.095936 4.356158 2.064780 4.794808 16 17 18 19 20 16 H 0.000000 17 H 1.805827 0.000000 18 H 1.815482 1.812948 0.000000 19 C 5.901452 5.255010 6.701545 0.000000 20 H 6.679120 6.155494 7.636612 1.094898 0.000000 21 H 6.190648 5.232408 6.765147 1.095275 1.814972 22 H 4.885892 4.382239 5.832492 1.096047 1.813471 21 22 21 H 0.000000 22 H 1.808695 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3900092 0.5782114 0.5079948 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.4559771715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000182 0.000032 -0.000095 Rot= 1.000000 0.000027 0.000046 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218568652505 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9945 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=1.55D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.46D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.51D-07 Max=5.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.60D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.27D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193346 -0.000078196 -0.000128428 2 1 -0.000033993 -0.000002551 -0.000021352 3 6 -0.000364851 -0.000154448 0.000234964 4 1 -0.000072067 0.000044402 0.000027267 5 6 -0.000025267 -0.000755494 0.000324241 6 1 0.000032173 -0.000137128 0.000018172 7 6 0.000279395 0.000147863 -0.000373579 8 1 0.000033419 0.000036334 -0.000067350 9 6 -0.000376851 -0.000049176 -0.000016128 10 6 0.000681047 0.000041235 0.000059599 11 8 -0.001040355 0.001158386 -0.000537936 12 8 0.001830858 0.000109014 0.000603050 13 8 -0.000400933 -0.000527508 0.000062671 14 8 0.000239183 -0.000150164 0.000025702 15 6 -0.000889415 0.000525914 -0.000741397 16 1 -0.000045651 0.000105204 -0.000058328 17 1 -0.000142673 0.000025545 -0.000102384 18 1 -0.000065338 0.000065175 -0.000067344 19 6 0.000433903 -0.000315057 0.000581387 20 1 0.000041325 -0.000044519 0.000065932 21 1 0.000042259 0.000007780 0.000067271 22 1 0.000037176 -0.000052612 0.000043971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001830858 RMS 0.000410609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005974790 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 14.17413 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.608992 1.994766 0.070902 2 1 0 1.878842 3.049706 -0.002282 3 6 0 0.380080 1.557741 -0.619915 4 1 0 0.421155 1.541952 -1.715457 5 6 0 -0.662211 1.098753 0.082044 6 1 0 -0.718720 1.176125 1.176772 7 6 0 2.338649 1.094284 0.739546 8 1 0 3.264656 1.318880 1.267846 9 6 0 -1.757488 0.321823 -0.526719 10 6 0 1.898401 -0.328410 0.799429 11 8 0 -1.806106 -0.227356 -1.604239 12 8 0 1.366893 -0.926982 1.702293 13 8 0 -2.763583 0.202050 0.406692 14 8 0 2.165654 -0.906060 -0.421391 15 6 0 -3.827537 -0.741328 0.114742 16 1 0 -4.074584 -0.736831 -0.952870 17 1 0 -3.490276 -1.731780 0.436261 18 1 0 -4.657906 -0.375921 0.728006 19 6 0 1.638054 -2.238550 -0.663407 20 1 0 2.322546 -2.644120 -1.415590 21 1 0 1.638720 -2.835987 0.254619 22 1 0 0.623149 -2.120563 -1.059975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091363 0.000000 3 C 1.475955 2.203116 0.000000 4 H 2.192504 2.707978 1.096425 0.000000 5 C 2.441583 3.204728 1.337829 2.145021 0.000000 6 H 2.703953 3.412888 2.140345 3.130196 1.098912 7 C 1.338041 2.141356 2.428769 3.147098 3.072050 8 H 2.151911 2.555281 3.455644 4.127390 4.107903 9 C 3.806452 4.575946 2.470906 2.765555 1.474397 10 C 2.451868 3.472000 2.806670 3.464846 3.017974 11 O 4.405317 5.185002 2.989126 2.846667 2.431175 12 O 3.355095 4.356801 3.541228 4.321003 3.293338 13 O 4.737721 5.461549 3.574134 4.054800 2.307647 14 O 2.994498 3.988233 3.049262 3.272712 3.502791 15 C 6.086377 6.851890 4.850720 5.158913 3.661456 16 H 6.388487 7.119323 5.021947 5.097652 4.010574 17 H 6.326387 7.202941 5.188074 5.535928 4.016882 18 H 6.732455 7.416018 5.562126 5.953622 4.307843 19 C 4.296629 5.334858 3.999527 4.108509 4.121227 20 H 4.923219 5.883364 4.697010 4.607429 5.016053 21 H 4.834337 5.896189 4.653368 4.952778 4.561387 22 H 4.380263 5.424681 3.712500 3.726187 3.649706 6 7 8 9 10 6 H 0.000000 7 C 3.089558 0.000000 8 H 3.986973 1.089511 0.000000 9 C 2.170427 4.356428 5.425543 0.000000 10 C 3.042257 1.490457 2.190806 3.942968 0.000000 11 O 3.299422 4.941564 6.029290 1.210376 4.417148 12 O 3.008157 2.440637 2.972229 4.036058 1.206628 13 O 2.392344 5.190341 6.191006 1.377617 4.708473 14 O 3.899901 2.319284 3.001947 4.112157 1.376774 15 C 3.803850 6.463877 7.474845 2.413890 5.781493 16 H 4.410963 6.880902 7.938638 2.582883 6.238101 17 H 4.084825 6.484982 7.458363 2.854325 5.580249 18 H 4.257632 7.149365 8.119776 3.236296 6.556868 19 C 4.538793 3.683326 4.362439 4.254868 2.419981 20 H 5.528463 4.315151 4.877886 5.121873 3.232448 21 H 4.743936 4.021453 4.575284 4.702817 2.579186 22 H 4.203784 4.064045 4.922000 3.452107 2.880185 11 12 13 14 15 11 O 0.000000 12 O 4.635790 0.000000 13 O 2.268257 4.473715 0.000000 14 O 4.199362 2.269028 5.119668 0.000000 15 C 2.702822 5.434785 1.451618 6.019378 0.000000 16 H 2.414505 6.057699 2.109178 6.265115 1.095832 17 H 3.043577 5.083565 2.066073 5.779872 1.094584 18 H 3.687031 6.127896 2.006428 6.939966 1.095047 19 C 4.097841 2.718506 5.145488 1.453431 5.720129 20 H 4.787703 3.685516 6.106562 2.008457 6.617103 21 H 4.703949 2.411214 5.350988 2.111697 5.855522 22 H 3.127576 3.099664 4.360687 2.064492 4.805294 16 17 18 19 20 16 H 0.000000 17 H 1.805831 0.000000 18 H 1.815452 1.812961 0.000000 19 C 5.913813 5.269332 6.711523 0.000000 20 H 6.691422 6.168518 7.646335 1.094895 0.000000 21 H 6.205347 5.249655 6.776690 1.095309 1.814945 22 H 4.898456 4.394330 5.842105 1.096002 1.813429 21 22 21 H 0.000000 22 H 1.808694 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3909317 0.5763024 0.5066312 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.2962267161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000175 0.000033 -0.000090 Rot= 1.000000 0.000027 0.000046 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218734252292 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9945 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=1.55D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.47D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.48D-07 Max=5.74D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.59D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.27D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194922 -0.000078387 -0.000124443 2 1 -0.000033644 -0.000002686 -0.000020526 3 6 -0.000358654 -0.000151516 0.000224447 4 1 -0.000070697 0.000043963 0.000026992 5 6 -0.000024284 -0.000745218 0.000304642 6 1 0.000031632 -0.000135127 0.000015772 7 6 0.000260798 0.000143292 -0.000359639 8 1 0.000031126 0.000035587 -0.000064753 9 6 -0.000370638 -0.000048455 -0.000022938 10 6 0.000661260 0.000038311 0.000059945 11 8 -0.001029563 0.001148102 -0.000528100 12 8 0.001798629 0.000098518 0.000587082 13 8 -0.000386306 -0.000522158 0.000059969 14 8 0.000226698 -0.000143655 0.000026511 15 6 -0.000869936 0.000528317 -0.000714767 16 1 -0.000045663 0.000105112 -0.000055224 17 1 -0.000139962 0.000026759 -0.000101053 18 1 -0.000062622 0.000064815 -0.000063375 19 6 0.000450147 -0.000315770 0.000574418 20 1 0.000043142 -0.000042789 0.000064702 21 1 0.000045086 0.000007213 0.000066130 22 1 0.000038374 -0.000054228 0.000044207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798629 RMS 0.000403569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006126590 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 14.35132 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.607292 1.994148 0.069838 2 1 0 1.875457 3.049560 -0.004337 3 6 0 0.377118 1.556493 -0.618078 4 1 0 0.414258 1.546435 -1.713901 5 6 0 -0.662453 1.092459 0.084597 6 1 0 -0.715596 1.162674 1.179921 7 6 0 2.340826 1.095464 0.736559 8 1 0 3.268121 1.322522 1.261660 9 6 0 -1.760619 0.321538 -0.526719 10 6 0 1.904011 -0.328013 0.799829 11 8 0 -1.812655 -0.220198 -1.607849 12 8 0 1.378193 -0.926468 1.706124 13 8 0 -2.765922 0.198844 0.407146 14 8 0 2.167090 -0.906936 -0.421257 15 6 0 -3.834942 -0.736830 0.108763 16 1 0 -4.079795 -0.726257 -0.959344 17 1 0 -3.504032 -1.730592 0.426601 18 1 0 -4.664491 -0.369332 0.721875 19 6 0 1.641939 -2.241250 -0.658560 20 1 0 2.327076 -2.648479 -1.409252 21 1 0 1.643428 -2.835544 0.261544 22 1 0 0.626933 -2.126151 -1.055599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091470 0.000000 3 C 1.475839 2.202486 0.000000 4 H 2.192146 2.705013 1.096498 0.000000 5 C 2.442336 3.206110 1.337830 2.144760 0.000000 6 H 2.705447 3.417069 2.140541 3.130183 1.098858 7 C 1.337992 2.141025 2.429762 3.149571 3.073232 8 H 2.151714 2.554393 3.456307 4.129000 4.109480 9 C 3.807405 4.575591 2.470502 2.764030 1.474447 10 C 2.452216 3.472102 2.809489 3.471564 3.019278 11 O 4.406132 5.183120 2.988542 2.844535 2.431132 12 O 3.355580 4.356804 3.545302 4.329087 3.296916 13 O 4.739398 5.462444 3.573932 4.053194 2.308065 14 O 2.995136 3.989077 3.051430 3.280607 3.501398 15 C 6.089144 6.852604 4.850678 5.156656 3.662180 16 H 6.387705 7.115747 5.019112 5.092249 4.009459 17 H 6.334556 7.209331 5.192264 5.538380 4.020093 18 H 6.733978 7.415330 5.560764 5.949526 4.308046 19 C 4.297716 5.336216 4.003032 4.119163 4.120209 20 H 4.925422 5.886034 4.702136 4.620497 5.016322 21 H 4.833630 5.895674 4.654811 4.961349 4.558245 22 H 4.382303 5.426964 3.716948 3.737175 3.649933 6 7 8 9 10 6 H 0.000000 7 C 3.089143 0.000000 8 H 3.987761 1.089570 0.000000 9 C 2.170761 4.360813 5.430332 0.000000 10 C 3.037921 1.490334 2.190514 3.951097 0.000000 11 O 3.299626 4.947587 6.035591 1.210383 4.429689 12 O 3.004224 2.440272 2.971083 4.049105 1.206650 13 O 2.393738 5.195317 6.196977 1.377603 4.715936 14 O 3.893192 2.319554 3.002493 4.116695 1.376741 15 C 3.806023 6.472367 7.484892 2.413875 5.794850 16 H 4.411615 6.886155 7.944950 2.581398 6.249738 17 H 4.088258 6.499618 7.475352 2.856492 5.599416 18 H 4.260354 7.156837 8.128965 3.235546 6.569095 19 C 4.530418 3.683539 4.362590 4.261768 2.419929 20 H 5.521464 4.315299 4.877314 5.129242 3.231654 21 H 4.732247 4.020550 4.574863 4.709147 2.577861 22 H 4.197178 4.065471 4.923303 3.459957 2.882159 11 12 13 14 15 11 O 0.000000 12 O 4.654326 0.000000 13 O 2.268153 4.486353 0.000000 14 O 4.209273 2.269029 5.122852 0.000000 15 C 2.702464 5.455667 1.451662 6.027790 0.000000 16 H 2.411758 6.077371 2.109353 6.272620 1.095863 17 H 3.046479 5.110765 2.065892 5.793005 1.094571 18 H 3.685488 6.147616 2.006600 6.947393 1.095040 19 C 4.113395 2.718445 5.149662 1.453441 5.731342 20 H 4.803474 3.683921 6.111070 2.008656 6.627914 21 H 4.720082 2.408678 5.354537 2.111863 5.868601 22 H 3.144714 3.103344 4.365397 2.064208 4.816044 16 17 18 19 20 16 H 0.000000 17 H 1.805833 0.000000 18 H 1.815423 1.812975 0.000000 19 C 5.926542 5.283877 6.721661 0.000000 20 H 6.704129 6.181804 7.656254 1.094892 0.000000 21 H 6.220525 5.267305 6.788515 1.095344 1.814919 22 H 4.911441 4.406615 5.851922 1.095958 1.813390 21 22 21 H 0.000000 22 H 1.808691 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3918357 0.5744032 0.5052726 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.1365298196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000168 0.000035 -0.000084 Rot= 1.000000 0.000028 0.000045 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218897003184 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9945 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=1.56D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.48D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.33D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.45D-07 Max=5.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.59D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.27D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000196274 -0.000078767 -0.000120511 2 1 -0.000033303 -0.000002832 -0.000019726 3 6 -0.000352412 -0.000149090 0.000214262 4 1 -0.000069286 0.000043380 0.000026699 5 6 -0.000023826 -0.000734380 0.000285504 6 1 0.000030998 -0.000132991 0.000013458 7 6 0.000243202 0.000138732 -0.000346027 8 1 0.000028949 0.000034853 -0.000062237 9 6 -0.000364806 -0.000047408 -0.000029640 10 6 0.000642286 0.000035440 0.000060365 11 8 -0.001018773 0.001137968 -0.000518254 12 8 0.001766337 0.000088816 0.000571303 13 8 -0.000372605 -0.000516485 0.000056877 14 8 0.000215815 -0.000138006 0.000027811 15 6 -0.000850485 0.000529615 -0.000688486 16 1 -0.000045643 0.000104887 -0.000052166 17 1 -0.000137175 0.000027896 -0.000099678 18 1 -0.000059971 0.000064285 -0.000059486 19 6 0.000465014 -0.000315881 0.000567144 20 1 0.000044753 -0.000041079 0.000063395 21 1 0.000047724 0.000006651 0.000064935 22 1 0.000039482 -0.000055604 0.000044458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766337 RMS 0.000396620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006278227 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 14.52851 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605553 1.993513 0.068790 2 1 0 1.872044 3.049391 -0.006347 3 6 0 0.374158 1.555243 -0.616295 4 1 0 0.407383 1.550938 -1.712353 5 6 0 -0.662698 1.086149 0.087032 6 1 0 -0.712482 1.149202 1.182896 7 6 0 2.342893 1.096627 0.733635 8 1 0 3.271415 1.326153 1.255612 9 6 0 -1.763756 0.321259 -0.526773 10 6 0 1.909560 -0.327633 0.800239 11 8 0 -1.819250 -0.212978 -1.611464 12 8 0 1.389483 -0.926006 1.709924 13 8 0 -2.768215 0.195619 0.407589 14 8 0 2.168487 -0.907792 -0.421112 15 6 0 -3.842310 -0.732244 0.102903 16 1 0 -4.085099 -0.715523 -0.965627 17 1 0 -3.517743 -1.729296 0.416911 18 1 0 -4.670919 -0.362680 0.716031 19 6 0 1.646015 -2.243998 -0.653692 20 1 0 2.331836 -2.652739 -1.402933 21 1 0 1.648483 -2.835155 0.268470 22 1 0 0.630871 -2.131970 -1.051131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091578 0.000000 3 C 1.475722 2.201858 0.000000 4 H 2.191793 2.702046 1.096570 0.000000 5 C 2.443073 3.207485 1.337830 2.144502 0.000000 6 H 2.706914 3.421227 2.140735 3.130169 1.098805 7 C 1.337944 2.140692 2.430752 3.152056 3.074376 8 H 2.151514 2.553494 3.456967 4.130621 4.111014 9 C 3.808330 4.575216 2.470103 2.762527 1.474497 10 C 2.452582 3.472216 2.812339 3.478316 3.020589 11 O 4.406942 5.181226 2.987977 2.842441 2.431097 12 O 3.356129 4.356861 3.549476 4.337252 3.300605 13 O 4.740997 5.463275 3.573713 4.051600 2.308463 14 O 2.995742 3.989888 3.053564 3.288487 3.499946 15 C 6.091808 6.853214 4.850613 5.154412 3.662886 16 H 6.386895 7.112128 5.016313 5.086928 4.008359 17 H 6.342606 7.215595 5.196403 5.540786 4.023286 18 H 6.735330 7.414475 5.559346 5.945430 4.308200 19 C 4.298851 5.337613 4.006651 4.129953 4.119309 20 H 4.927587 5.888646 4.707272 4.633590 5.016624 21 H 4.832986 5.895201 4.656427 4.970090 4.555338 22 H 4.384500 5.429419 3.721629 3.748462 3.650346 6 7 8 9 10 6 H 0.000000 7 C 3.088676 0.000000 8 H 3.988489 1.089631 0.000000 9 C 2.171090 4.365134 5.435040 0.000000 10 C 3.033575 1.490212 2.190211 3.959201 0.000000 11 O 3.299836 4.953583 6.041848 1.210390 4.442238 12 O 3.000418 2.439913 2.969897 4.062191 1.206672 13 O 2.395091 5.200149 6.202773 1.377590 4.723298 14 O 3.886393 2.319817 3.003059 4.121198 1.376708 15 C 3.808155 6.480689 7.494720 2.413865 5.808097 16 H 4.412244 6.891333 7.951142 2.579950 6.261364 17 H 4.091695 6.514078 7.492119 2.858633 5.618471 18 H 4.262977 7.164039 8.137812 3.234800 6.581111 19 C 4.522098 3.683760 4.362722 4.268863 2.419881 20 H 5.514448 4.315412 4.876705 5.136750 3.230851 21 H 4.720746 4.019638 4.574368 4.715797 2.576549 22 H 4.190652 4.066970 4.924647 3.468072 2.884137 11 12 13 14 15 11 O 0.000000 12 O 4.672900 0.000000 13 O 2.268052 4.498952 0.000000 14 O 4.219212 2.269029 5.125943 0.000000 15 C 2.702122 5.476469 1.451703 6.036149 0.000000 16 H 2.409093 6.097042 2.109523 6.280192 1.095894 17 H 3.049328 5.137900 2.065715 5.806063 1.094558 18 H 3.683974 6.167142 2.006768 6.954691 1.095033 19 C 4.129217 2.718380 5.153977 1.453450 5.742782 20 H 4.819485 3.682324 6.115689 2.008854 6.638970 21 H 4.736574 2.406184 5.358374 2.112026 5.882045 22 H 3.162213 3.106970 4.370277 2.063928 4.827046 16 17 18 19 20 16 H 0.000000 17 H 1.805835 0.000000 18 H 1.815395 1.812989 0.000000 19 C 5.939631 5.298632 6.731951 0.000000 20 H 6.717224 6.195333 7.666353 1.094889 0.000000 21 H 6.236169 5.285343 6.800610 1.095379 1.814892 22 H 4.924836 4.419082 5.861930 1.095914 1.813353 21 22 21 H 0.000000 22 H 1.808687 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3927228 0.5725134 0.5039185 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9768612581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000161 0.000036 -0.000079 Rot= 1.000000 0.000028 0.000045 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219056931290 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9944 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=1.56D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.32D-06 Max=3.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.42D-07 Max=5.68D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.59D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.27D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197370 -0.000079333 -0.000116644 2 1 -0.000032971 -0.000002985 -0.000018945 3 6 -0.000346116 -0.000147137 0.000204367 4 1 -0.000067840 0.000042660 0.000026381 5 6 -0.000023882 -0.000722981 0.000266828 6 1 0.000030277 -0.000130731 0.000011234 7 6 0.000226548 0.000134189 -0.000332758 8 1 0.000026877 0.000034133 -0.000059792 9 6 -0.000359320 -0.000046002 -0.000036199 10 6 0.000624061 0.000032600 0.000060841 11 8 -0.001007928 0.001127939 -0.000508355 12 8 0.001733983 0.000079858 0.000555736 13 8 -0.000359752 -0.000510539 0.000053464 14 8 0.000206385 -0.000133126 0.000029531 15 6 -0.000831075 0.000529848 -0.000662592 16 1 -0.000045583 0.000104542 -0.000049154 17 1 -0.000134331 0.000028949 -0.000098267 18 1 -0.000057383 0.000063595 -0.000055685 19 6 0.000478564 -0.000315424 0.000559579 20 1 0.000046171 -0.000039391 0.000062020 21 1 0.000050183 0.000006100 0.000063694 22 1 0.000040503 -0.000056761 0.000044715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001733983 RMS 0.000389748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006427092 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 14.70570 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603775 1.992859 0.067759 2 1 0 1.868605 3.049200 -0.008312 3 6 0 0.371203 1.553987 -0.614566 4 1 0 0.400535 1.555445 -1.710814 5 6 0 -0.662950 1.079830 0.089349 6 1 0 -0.709387 1.135723 1.185696 7 6 0 2.344854 1.097773 0.730773 8 1 0 3.274544 1.329772 1.249700 9 6 0 -1.766901 0.320988 -0.526881 10 6 0 1.915050 -0.327271 0.800658 11 8 0 -1.825891 -0.205695 -1.615082 12 8 0 1.400760 -0.925594 1.713690 13 8 0 -2.770467 0.192377 0.408019 14 8 0 2.169852 -0.908631 -0.420951 15 6 0 -3.849639 -0.727577 0.097165 16 1 0 -4.090496 -0.704636 -0.971718 17 1 0 -3.531399 -1.727895 0.407193 18 1 0 -4.677192 -0.355978 0.710478 19 6 0 1.650280 -2.246790 -0.648805 20 1 0 2.336815 -2.656897 -1.396640 21 1 0 1.653881 -2.834823 0.275389 22 1 0 0.634956 -2.138005 -1.046567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091686 0.000000 3 C 1.475605 2.201231 0.000000 4 H 2.191447 2.699082 1.096641 0.000000 5 C 2.443794 3.208851 1.337831 2.144247 0.000000 6 H 2.708355 3.425360 2.140925 3.130154 1.098752 7 C 1.337896 2.140357 2.431741 3.154550 3.075488 8 H 2.151310 2.552585 3.457621 4.132250 4.112510 9 C 3.809227 4.574818 2.469709 2.761044 1.474547 10 C 2.452966 3.472341 2.815219 3.485092 3.021916 11 O 4.407744 5.179320 2.987430 2.840380 2.431068 12 O 3.356736 4.356967 3.553742 4.345484 3.304407 13 O 4.742521 5.464042 3.573479 4.050020 2.308842 14 O 2.996319 3.990670 3.055669 3.296346 3.498450 15 C 6.094372 6.853720 4.850526 5.152180 3.663574 16 H 6.386057 7.108468 5.013551 5.081692 4.007276 17 H 6.350531 7.221726 5.200485 5.543139 4.026456 18 H 6.736518 7.413458 5.557877 5.941339 4.308305 19 C 4.300029 5.339046 4.010376 4.140859 4.118532 20 H 4.929711 5.891199 4.712410 4.646688 5.016959 21 H 4.832405 5.894770 4.658211 4.978989 4.552672 22 H 4.386841 5.432031 3.726526 3.760020 3.650936 6 7 8 9 10 6 H 0.000000 7 C 3.088168 0.000000 8 H 3.989167 1.089694 0.000000 9 C 2.171416 4.369396 5.439674 0.000000 10 C 3.029237 1.490089 2.189898 3.967287 0.000000 11 O 3.300051 4.959554 6.048063 1.210395 4.454798 12 O 2.996752 2.439560 2.968674 4.075316 1.206694 13 O 2.396400 5.204846 6.208401 1.377579 4.730567 14 O 3.879525 2.320075 3.003642 4.125677 1.376674 15 C 3.810245 6.488844 7.504332 2.413859 5.821236 16 H 4.412851 6.896440 7.957218 2.578542 6.272982 17 H 4.095135 6.528358 7.508662 2.860746 5.637408 18 H 4.265499 7.170979 8.146325 3.234058 6.592921 19 C 4.513847 3.683988 4.362838 4.276152 2.419835 20 H 5.507428 4.315495 4.876062 5.144392 3.230041 21 H 4.709450 4.018722 4.573804 4.722767 2.575254 22 H 4.184203 4.068531 4.926027 3.476441 2.886112 11 12 13 14 15 11 O 0.000000 12 O 4.691509 0.000000 13 O 2.267955 4.511515 0.000000 14 O 4.229188 2.269026 5.128953 0.000000 15 C 2.701796 5.497186 1.451743 6.044460 0.000000 16 H 2.406511 6.116709 2.109688 6.287839 1.095923 17 H 3.052121 5.164961 2.065542 5.819045 1.094545 18 H 3.682489 6.186469 2.006932 6.961865 1.095027 19 C 4.145302 2.718309 5.158431 1.453459 5.754440 20 H 4.835724 3.680728 6.120415 2.009050 6.650258 21 H 4.753420 2.403733 5.362497 2.112186 5.895844 22 H 3.180063 3.110533 4.375318 2.063653 4.838287 16 17 18 19 20 16 H 0.000000 17 H 1.805836 0.000000 18 H 1.815367 1.813003 0.000000 19 C 5.953068 5.313585 6.742382 0.000000 20 H 6.730691 6.209089 7.676618 1.094886 0.000000 21 H 6.252266 5.303752 6.812962 1.095413 1.814866 22 H 4.938628 4.431718 5.872116 1.095870 1.813318 21 22 21 H 0.000000 22 H 1.808682 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3935944 0.5706323 0.5025685 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8171954985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000155 0.000037 -0.000074 Rot= 1.000000 0.000028 0.000044 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219214058456 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9944 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=1.56D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.32D-06 Max=3.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.39D-07 Max=5.65D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.58D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.26D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198226 -0.000080058 -0.000112869 2 1 -0.000032642 -0.000003147 -0.000018191 3 6 -0.000339752 -0.000145607 0.000194741 4 1 -0.000066359 0.000041811 0.000026034 5 6 -0.000024397 -0.000711029 0.000248645 6 1 0.000029475 -0.000128347 0.000009103 7 6 0.000210784 0.000129659 -0.000319816 8 1 0.000024907 0.000033424 -0.000057420 9 6 -0.000354138 -0.000044284 -0.000042585 10 6 0.000606524 0.000029805 0.000061366 11 8 -0.000996997 0.001117979 -0.000498376 12 8 0.001701570 0.000071579 0.000540388 13 8 -0.000347685 -0.000504338 0.000049780 14 8 0.000198260 -0.000128946 0.000031607 15 6 -0.000811724 0.000529065 -0.000637131 16 1 -0.000045484 0.000104080 -0.000046191 17 1 -0.000131434 0.000029923 -0.000096822 18 1 -0.000054861 0.000062754 -0.000051978 19 6 0.000490865 -0.000314445 0.000551745 20 1 0.000047404 -0.000037726 0.000060584 21 1 0.000052471 0.000005559 0.000062411 22 1 0.000041439 -0.000057711 0.000044976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701570 RMS 0.000382943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000007281 Current lowest Hessian eigenvalue = 0.0000004878 Pt155 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006573365 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 14.88289 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.601960 1.992185 0.066743 2 1 0 1.865136 3.048985 -0.010233 3 6 0 0.368252 1.552720 -0.612891 4 1 0 0.393720 1.559944 -1.709282 5 6 0 -0.663211 1.073507 0.091548 6 1 0 -0.706318 1.122250 1.188320 7 6 0 2.346712 1.098901 0.727972 8 1 0 3.277511 1.333382 1.243921 9 6 0 -1.770056 0.320729 -0.527043 10 6 0 1.920484 -0.326927 0.801089 11 8 0 -1.832580 -0.198348 -1.618702 12 8 0 1.412023 -0.925228 1.717423 13 8 0 -2.772680 0.189118 0.408434 14 8 0 2.171191 -0.909457 -0.420772 15 6 0 -3.856927 -0.722837 0.091548 16 1 0 -4.095983 -0.693605 -0.977615 17 1 0 -3.544993 -1.726393 0.397450 18 1 0 -4.683310 -0.349242 0.705216 19 6 0 1.654728 -2.249623 -0.643902 20 1 0 2.342001 -2.660953 -1.390381 21 1 0 1.659613 -2.834547 0.282297 22 1 0 0.639185 -2.144244 -1.041905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091793 0.000000 3 C 1.475489 2.200606 0.000000 4 H 2.191105 2.696122 1.096711 0.000000 5 C 2.444501 3.210205 1.337833 2.143995 0.000000 6 H 2.709773 3.429463 2.141113 3.130137 1.098700 7 C 1.337848 2.140021 2.432729 3.157047 3.076576 8 H 2.151103 2.551666 3.458272 4.133883 4.113975 9 C 3.810097 4.574396 2.469319 2.759578 1.474597 10 C 2.453366 3.472476 2.818126 3.491884 3.023267 11 O 4.408539 5.177397 2.986897 2.838345 2.431047 12 O 3.357398 4.357118 3.558096 4.353772 3.308324 13 O 4.743973 5.464747 3.573230 4.048454 2.309203 14 O 2.996868 3.991425 3.057746 3.304180 3.496921 15 C 6.096835 6.854123 4.850415 5.149959 3.664242 16 H 6.385194 7.104769 5.010827 5.076539 4.006209 17 H 6.358326 7.227720 5.204503 5.545430 4.029600 18 H 6.737547 7.412284 5.556360 5.937257 4.308363 19 C 4.301248 5.340511 4.014199 4.151864 4.117878 20 H 4.931791 5.893691 4.717543 4.659771 5.017331 21 H 4.831887 5.894384 4.660160 4.988029 4.550252 22 H 4.389314 5.434788 3.731621 3.771823 3.651694 6 7 8 9 10 6 H 0.000000 7 C 3.087630 0.000000 8 H 3.989807 1.089757 0.000000 9 C 2.171738 4.373602 5.444237 0.000000 10 C 3.024922 1.489967 2.189577 3.975360 0.000000 11 O 3.300275 4.965502 6.054241 1.210400 4.467372 12 O 2.993240 2.439211 2.967417 4.088480 1.206716 13 O 2.397667 5.209413 6.213871 1.377569 4.737750 14 O 3.872605 2.320328 3.004242 4.130143 1.376641 15 C 3.812294 6.496837 7.513734 2.413858 5.834267 16 H 4.413437 6.901479 7.963184 2.577173 6.284593 17 H 4.098574 6.542455 7.524978 2.862830 5.656224 18 H 4.267920 7.177663 8.154513 3.233322 6.604528 19 C 4.505675 3.684222 4.362938 4.283633 2.419790 20 H 5.500416 4.315547 4.875391 5.152164 3.229225 21 H 4.698378 4.017803 4.573177 4.730057 2.573977 22 H 4.177830 4.070147 4.927437 3.485056 2.888078 11 12 13 14 15 11 O 0.000000 12 O 4.710152 0.000000 13 O 2.267862 4.524043 0.000000 14 O 4.239209 2.269022 5.131892 0.000000 15 C 2.701486 5.517813 1.451781 6.052727 0.000000 16 H 2.404010 6.136367 2.109849 6.295565 1.095952 17 H 3.054857 5.191936 2.065374 5.831950 1.094533 18 H 3.681036 6.205595 2.007091 6.968922 1.095021 19 C 4.161644 2.718232 5.163023 1.453468 5.766307 20 H 4.852183 3.679137 6.125243 2.009243 6.661765 21 H 4.770614 2.401330 5.366907 2.112343 5.909985 22 H 3.198254 3.114028 4.380512 2.063383 4.849756 16 17 18 19 20 16 H 0.000000 17 H 1.805836 0.000000 18 H 1.815340 1.813017 0.000000 19 C 5.966844 5.328722 6.752946 0.000000 20 H 6.744514 6.223057 7.687036 1.094883 0.000000 21 H 6.268804 5.322518 6.825561 1.095447 1.814839 22 H 4.952808 4.444513 5.882467 1.095827 1.813285 21 22 21 H 0.000000 22 H 1.808675 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3944519 0.5687595 0.5012222 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.6575077530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000148 0.000038 -0.000068 Rot= 1.000000 0.000028 0.000043 0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219368402953 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9944 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=1.56D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.31D-06 Max=3.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.36D-07 Max=5.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.58D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.11D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.26D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198827 -0.000080930 -0.000109201 2 1 -0.000032314 -0.000003316 -0.000017463 3 6 -0.000333318 -0.000144466 0.000185358 4 1 -0.000064841 0.000040844 0.000025655 5 6 -0.000025341 -0.000698537 0.000230965 6 1 0.000028599 -0.000125844 0.000007071 7 6 0.000195858 0.000125144 -0.000307202 8 1 0.000023032 0.000032723 -0.000055117 9 6 -0.000349227 -0.000042272 -0.000048775 10 6 0.000589616 0.000027051 0.000061932 11 8 -0.000985941 0.001108054 -0.000488286 12 8 0.001669101 0.000063933 0.000525265 13 8 -0.000336344 -0.000497901 0.000045871 14 8 0.000191310 -0.000125381 0.000033981 15 6 -0.000792447 0.000527312 -0.000612132 16 1 -0.000045343 0.000103508 -0.000043279 17 1 -0.000128492 0.000030818 -0.000095352 18 1 -0.000052405 0.000061770 -0.000048373 19 6 0.000501968 -0.000312984 0.000543660 20 1 0.000048465 -0.000036089 0.000059094 21 1 0.000054596 0.000005033 0.000061091 22 1 0.000042296 -0.000058471 0.000045235 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669101 RMS 0.000376195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006717584 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 15.06008 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.600107 1.991488 0.065743 2 1 0 1.861639 3.048743 -0.012112 3 6 0 0.365307 1.551439 -0.611269 4 1 0 0.386942 1.564420 -1.707759 5 6 0 -0.663487 1.067185 0.093629 6 1 0 -0.703286 1.108798 1.190768 7 6 0 2.348471 1.100010 0.725233 8 1 0 3.280321 1.336980 1.238276 9 6 0 -1.773224 0.320484 -0.527261 10 6 0 1.925865 -0.326602 0.801532 11 8 0 -1.839315 -0.190933 -1.622323 12 8 0 1.423269 -0.924906 1.721123 13 8 0 -2.774859 0.185844 0.408832 14 8 0 2.172512 -0.910273 -0.420573 15 6 0 -3.864172 -0.718029 0.086055 16 1 0 -4.101558 -0.682436 -0.983316 17 1 0 -3.558516 -1.724791 0.387684 18 1 0 -4.689274 -0.342485 0.700247 19 6 0 1.659354 -2.252495 -0.638984 20 1 0 2.347383 -2.664905 -1.384165 21 1 0 1.665676 -2.834330 0.289190 22 1 0 0.643555 -2.150671 -1.037141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091902 0.000000 3 C 1.475372 2.199982 0.000000 4 H 2.190768 2.693170 1.096780 0.000000 5 C 2.445194 3.211544 1.337834 2.143746 0.000000 6 H 2.711171 3.433533 2.141299 3.130120 1.098649 7 C 1.337800 2.139683 2.433715 3.159545 3.077644 8 H 2.150892 2.550738 3.458919 4.135516 4.115414 9 C 3.810941 4.573949 2.468931 2.758129 1.474647 10 C 2.453782 3.472621 2.821061 3.498684 3.024651 11 O 4.409325 5.175456 2.986376 2.836333 2.431034 12 O 3.358111 4.357311 3.562530 4.362104 3.312358 13 O 4.745355 5.465391 3.572967 4.046902 2.309547 14 O 2.997394 3.992154 3.059801 3.311981 3.495373 15 C 6.099200 6.854424 4.850282 5.147749 3.664892 16 H 6.384307 7.101032 5.008143 5.071471 4.005161 17 H 6.365986 7.233571 5.208452 5.547652 4.032716 18 H 6.738423 7.410961 5.554800 5.933191 4.308377 19 C 4.302504 5.342005 4.018113 4.162950 4.117352 20 H 4.933827 5.896122 4.722663 4.672819 5.017740 21 H 4.831433 5.894043 4.662269 4.997196 4.548083 22 H 4.391905 5.437677 3.736898 3.783845 3.652616 6 7 8 9 10 6 H 0.000000 7 C 3.087073 0.000000 8 H 3.990420 1.089823 0.000000 9 C 2.172057 4.377759 5.448735 0.000000 10 C 3.020648 1.489845 2.189246 3.983425 0.000000 11 O 3.300506 4.971428 6.060381 1.210403 4.479962 12 O 2.989894 2.438868 2.966127 4.101682 1.206739 13 O 2.398892 5.213858 6.219188 1.377560 4.744852 14 O 3.865654 2.320576 3.004857 4.134608 1.376607 15 C 3.814300 6.504671 7.522929 2.413862 5.847192 16 H 4.414002 6.906455 7.969043 2.575844 6.296200 17 H 4.102013 6.556366 7.541064 2.864881 5.674914 18 H 4.270238 7.184098 8.162385 3.232592 6.615934 19 C 4.497593 3.684462 4.363023 4.291305 2.419747 20 H 5.493423 4.315570 4.874696 5.160062 3.228407 21 H 4.687545 4.016886 4.572491 4.737666 2.572721 22 H 4.171534 4.071809 4.928872 3.493910 2.890029 11 12 13 14 15 11 O 0.000000 12 O 4.728826 0.000000 13 O 2.267773 4.536535 0.000000 14 O 4.249283 2.269017 5.134770 0.000000 15 C 2.701191 5.538346 1.451818 6.060955 0.000000 16 H 2.401593 6.156013 2.110004 6.303375 1.095981 17 H 3.057532 5.218818 2.065210 5.844776 1.094520 18 H 3.679615 6.224515 2.007246 6.975867 1.095015 19 C 4.178238 2.718148 5.167751 1.453476 5.778374 20 H 4.868850 3.677553 6.130169 2.009434 6.673477 21 H 4.788151 2.398977 5.371602 2.112496 5.924458 22 H 3.216777 3.117447 4.385851 2.063118 4.861443 16 17 18 19 20 16 H 0.000000 17 H 1.805835 0.000000 18 H 1.815313 1.813030 0.000000 19 C 5.980949 5.344033 6.763634 0.000000 20 H 6.758676 6.237220 7.697594 1.094880 0.000000 21 H 6.285770 5.341625 6.838395 1.095481 1.814814 22 H 4.967364 4.457455 5.892972 1.095785 1.813255 21 22 21 H 0.000000 22 H 1.808667 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3952967 0.5668945 0.4998792 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4977737105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000142 0.000039 -0.000063 Rot= 1.000000 0.000028 0.000042 0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219519980087 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9944 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=1.56D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.51D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.30D-06 Max=3.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.34D-07 Max=5.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.57D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.11D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.26D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199175 -0.000081931 -0.000105650 2 1 -0.000031983 -0.000003493 -0.000016764 3 6 -0.000326806 -0.000143673 0.000176196 4 1 -0.000063292 0.000039767 0.000025240 5 6 -0.000026683 -0.000685521 0.000213805 6 1 0.000027655 -0.000123228 0.000005140 7 6 0.000181728 0.000120647 -0.000294912 8 1 0.000021249 0.000032030 -0.000052881 9 6 -0.000344550 -0.000039980 -0.000054744 10 6 0.000573280 0.000024339 0.000062523 11 8 -0.000974729 0.001098132 -0.000478069 12 8 0.001636584 0.000056868 0.000510382 13 8 -0.000325677 -0.000491249 0.000041783 14 8 0.000185409 -0.000122373 0.000036600 15 6 -0.000773259 0.000524631 -0.000587628 16 1 -0.000045161 0.000102832 -0.000040419 17 1 -0.000125514 0.000031636 -0.000093857 18 1 -0.000050014 0.000060652 -0.000044874 19 6 0.000511933 -0.000311075 0.000535345 20 1 0.000049364 -0.000034480 0.000057557 21 1 0.000056566 0.000004523 0.000059738 22 1 0.000043076 -0.000059054 0.000045490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636584 RMS 0.000369495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006860105 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 86 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 15.23727 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.598219 1.990767 0.064757 2 1 0 1.858113 3.048475 -0.013948 3 6 0 0.362367 1.550140 -0.609702 4 1 0 0.380207 1.568861 -1.706245 5 6 0 -0.663780 1.060870 0.095593 6 1 0 -0.700298 1.095381 1.193040 7 6 0 2.350134 1.101099 0.722556 8 1 0 3.282979 1.340568 1.232763 9 6 0 -1.776407 0.320257 -0.527534 10 6 0 1.931196 -0.326295 0.801987 11 8 0 -1.846096 -0.183450 -1.625944 12 8 0 1.434497 -0.924626 1.724789 13 8 0 -2.777005 0.182555 0.409211 14 8 0 2.173820 -0.911084 -0.420351 15 6 0 -3.871373 -0.713160 0.080685 16 1 0 -4.107219 -0.671137 -0.988822 17 1 0 -3.571962 -1.723094 0.377896 18 1 0 -4.695086 -0.335721 0.695571 19 6 0 1.664155 -2.255401 -0.634053 20 1 0 2.352953 -2.668752 -1.377999 21 1 0 1.672062 -2.834171 0.296063 22 1 0 0.648060 -2.157277 -1.032272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092010 0.000000 3 C 1.475254 2.199360 0.000000 4 H 2.190435 2.690229 1.096848 0.000000 5 C 2.445874 3.212868 1.337836 2.143498 0.000000 6 H 2.712549 3.437567 2.141481 3.130101 1.098597 7 C 1.337753 2.139344 2.434699 3.162038 3.078698 8 H 2.150677 2.549800 3.459562 4.137145 4.116831 9 C 3.811760 4.573476 2.468546 2.756693 1.474697 10 C 2.454212 3.472774 2.824021 3.505483 3.026074 11 O 4.410102 5.173494 2.985866 2.834338 2.431027 12 O 3.358873 4.357544 3.567040 4.370469 3.316511 13 O 4.746669 5.465975 3.572693 4.045366 2.309873 14 O 2.997896 3.992861 3.061835 3.319743 3.493819 15 C 6.101468 6.854623 4.850126 5.145549 3.665522 16 H 6.383399 7.097258 5.005497 5.066486 4.004132 17 H 6.373507 7.239277 5.212327 5.549798 4.035799 18 H 6.739151 7.409494 5.553200 5.929144 4.308348 19 C 4.303792 5.343524 4.022112 4.174099 4.116955 20 H 4.935816 5.898490 4.727764 4.685812 5.018190 21 H 4.831043 5.893746 4.664535 5.006477 4.546174 22 H 4.394604 5.440686 3.742342 3.796062 3.653693 6 7 8 9 10 6 H 0.000000 7 C 3.086507 0.000000 8 H 3.991014 1.089889 0.000000 9 C 2.172372 4.381869 5.453171 0.000000 10 C 3.016429 1.489722 2.188908 3.991488 0.000000 11 O 3.300747 4.977335 6.066486 1.210406 4.492571 12 O 2.986727 2.438529 2.964807 4.114924 1.206761 13 O 2.400073 5.218186 6.224359 1.377552 4.751880 14 O 3.858689 2.320819 3.005488 4.139079 1.376573 15 C 3.816264 6.512348 7.531922 2.413869 5.860013 16 H 4.414546 6.911370 7.974799 2.574555 6.307802 17 H 4.105449 6.570090 7.556921 2.866898 5.693475 18 H 4.272453 7.190292 8.169947 3.231869 6.627143 19 C 4.489615 3.684705 4.363094 4.299166 2.419705 20 H 5.486463 4.315567 4.873979 5.168082 3.227588 21 H 4.676969 4.015972 4.571751 4.745594 2.571489 22 H 4.165317 4.073511 4.930325 3.502995 2.891961 11 12 13 14 15 11 O 0.000000 12 O 4.747531 0.000000 13 O 2.267688 4.548995 0.000000 14 O 4.259417 2.269009 5.137596 0.000000 15 C 2.700911 5.558782 1.451853 6.069149 0.000000 16 H 2.399258 6.175642 2.110155 6.311274 1.096008 17 H 3.060145 5.245599 2.065051 5.857522 1.094508 18 H 3.678227 6.243227 2.007397 6.982706 1.095010 19 C 4.195080 2.718058 5.172614 1.453485 5.790633 20 H 4.885716 3.675979 6.135189 2.009621 6.685382 21 H 4.806025 2.396676 5.376583 2.112646 5.939255 22 H 3.235623 3.120785 4.391328 2.062859 4.873338 16 17 18 19 20 16 H 0.000000 17 H 1.805833 0.000000 18 H 1.815288 1.813044 0.000000 19 C 5.995374 5.359506 6.774438 0.000000 20 H 6.773164 6.251564 7.708279 1.094878 0.000000 21 H 6.303153 5.361062 6.851455 1.095514 1.814788 22 H 4.982287 4.470534 5.903619 1.095744 1.813227 21 22 21 H 0.000000 22 H 1.808657 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3961301 0.5650368 0.4985392 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3379696331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000136 0.000039 -0.000058 Rot= 1.000000 0.000028 0.000042 0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219668802786 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9944 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=1.56D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.51D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.30D-06 Max=3.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.31D-07 Max=5.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.57D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.11D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.26D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199267 -0.000083042 -0.000102233 2 1 -0.000031649 -0.000003675 -0.000016094 3 6 -0.000320217 -0.000143191 0.000167240 4 1 -0.000061711 0.000038588 0.000024785 5 6 -0.000028369 -0.000671989 0.000197183 6 1 0.000026649 -0.000120507 0.000003314 7 6 0.000168342 0.000116149 -0.000282940 8 1 0.000019549 0.000031343 -0.000050709 9 6 -0.000340094 -0.000037432 -0.000060486 10 6 0.000557481 0.000021689 0.000063140 11 8 -0.000963336 0.001088179 -0.000467704 12 8 0.001604022 0.000050337 0.000495740 13 8 -0.000315628 -0.000484398 0.000037552 14 8 0.000180443 -0.000119855 0.000039410 15 6 -0.000754170 0.000521063 -0.000563644 16 1 -0.000044937 0.000102058 -0.000037612 17 1 -0.000122506 0.000032379 -0.000092345 18 1 -0.000047690 0.000059408 -0.000041486 19 6 0.000520808 -0.000308759 0.000526818 20 1 0.000050108 -0.000032901 0.000055979 21 1 0.000058389 0.000004031 0.000058355 22 1 0.000043784 -0.000059475 0.000045737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001604022 RMS 0.000362836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007001312 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 87 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 15.41446 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.596296 1.990019 0.063785 2 1 0 1.854558 3.048178 -0.015746 3 6 0 0.359435 1.548819 -0.608188 4 1 0 0.373519 1.573253 -1.704741 5 6 0 -0.664095 1.054567 0.097439 6 1 0 -0.697363 1.082012 1.195138 7 6 0 2.351704 1.102169 0.719939 8 1 0 3.285489 1.344146 1.227380 9 6 0 -1.779607 0.320050 -0.527861 10 6 0 1.936479 -0.326007 0.802456 11 8 0 -1.852925 -0.175897 -1.629563 12 8 0 1.445705 -0.924386 1.728421 13 8 0 -2.779123 0.179253 0.409569 14 8 0 2.175120 -0.911891 -0.420104 15 6 0 -3.878529 -0.708236 0.075439 16 1 0 -4.112965 -0.659713 -0.994130 17 1 0 -3.585323 -1.721305 0.368088 18 1 0 -4.700747 -0.328963 0.691187 19 6 0 1.669126 -2.258341 -0.629111 20 1 0 2.358699 -2.672493 -1.371889 21 1 0 1.678769 -2.834071 0.302911 22 1 0 0.652699 -2.164048 -1.027296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092118 0.000000 3 C 1.475137 2.198739 0.000000 4 H 2.190106 2.687300 1.096916 0.000000 5 C 2.446543 3.214173 1.337837 2.143252 0.000000 6 H 2.713910 3.441561 2.141662 3.130081 1.098546 7 C 1.337705 2.139003 2.435683 3.164523 3.079743 8 H 2.150460 2.548853 3.460201 4.138767 4.118233 9 C 3.812553 4.572974 2.468163 2.755270 1.474747 10 C 2.454656 3.472937 2.827005 3.512274 3.027544 11 O 4.410867 5.171507 2.985363 2.832354 2.431027 12 O 3.359680 4.357814 3.571620 4.378857 3.320786 13 O 4.747920 5.466500 3.572407 4.043847 2.310183 14 O 2.998377 3.993546 3.063851 3.327461 3.492270 15 C 6.103641 6.854724 4.849947 5.143359 3.666134 16 H 6.382470 7.093448 5.002892 5.061585 4.003121 17 H 6.380886 7.244832 5.216124 5.551861 4.038848 18 H 6.739738 7.407891 5.551566 5.925122 4.308277 19 C 4.305110 5.345067 4.026189 4.185294 4.116692 20 H 4.937757 5.900793 4.732840 4.698733 5.018684 21 H 4.830717 5.893496 4.666955 5.015860 4.544529 22 H 4.397398 5.443803 3.747938 3.808450 3.654923 6 7 8 9 10 6 H 0.000000 7 C 3.085941 0.000000 8 H 3.991600 1.089957 0.000000 9 C 2.172685 4.385936 5.457549 0.000000 10 C 3.012282 1.489600 2.188562 3.999553 0.000000 11 O 3.300999 4.983223 6.072558 1.210408 4.505200 12 O 2.983751 2.438195 2.963459 4.128204 1.206784 13 O 2.401212 5.222403 6.229392 1.377546 4.758840 14 O 3.851729 2.321059 3.006131 4.143568 1.376539 15 C 3.818184 6.519873 7.540716 2.413880 5.872731 16 H 4.415069 6.916227 7.980456 2.573306 6.319403 17 H 4.108882 6.583623 7.572545 2.868879 5.711903 18 H 4.274564 7.196251 8.177210 3.231154 6.638159 19 C 4.481754 3.684952 4.363153 4.307216 2.419664 20 H 5.479549 4.315538 4.873246 5.176222 3.226769 21 H 4.666667 4.015064 4.570962 4.753843 2.570281 22 H 4.159181 4.075245 4.931793 3.512306 2.893869 11 12 13 14 15 11 O 0.000000 12 O 4.766262 0.000000 13 O 2.267605 4.561422 0.000000 14 O 4.269617 2.269000 5.140378 0.000000 15 C 2.700645 5.579116 1.451886 6.077310 0.000000 16 H 2.397005 6.195252 2.110301 6.319265 1.096035 17 H 3.062694 5.272270 2.064897 5.870188 1.094496 18 H 3.676874 6.261730 2.007543 6.989443 1.095005 19 C 4.212163 2.717961 5.177610 1.453493 5.803076 20 H 4.902771 3.674419 6.140299 2.009805 6.697468 21 H 4.824231 2.394430 5.381849 2.112792 5.954366 22 H 3.254785 3.124036 4.396936 2.062607 4.885431 16 17 18 19 20 16 H 0.000000 17 H 1.805830 0.000000 18 H 1.815263 1.813058 0.000000 19 C 6.010110 5.375132 6.785349 0.000000 20 H 6.787961 6.266074 7.719080 1.094875 0.000000 21 H 6.320943 5.380814 6.864732 1.095547 1.814763 22 H 4.997567 4.483743 5.914398 1.095703 1.813201 21 22 21 H 0.000000 22 H 1.808646 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3969534 0.5631861 0.4972018 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.1780723501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000129 0.000040 -0.000053 Rot= 1.000000 0.000028 0.000041 0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219814882105 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9944 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=1.56D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.29D-06 Max=3.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.28D-07 Max=5.53D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.56D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.12D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.25D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199104 -0.000084251 -0.000098953 2 1 -0.000031307 -0.000003863 -0.000015454 3 6 -0.000313543 -0.000142982 0.000158467 4 1 -0.000060103 0.000037318 0.000024290 5 6 -0.000030390 -0.000657978 0.000181103 6 1 0.000025588 -0.000117685 0.000001594 7 6 0.000155669 0.000111680 -0.000271286 8 1 0.000017933 0.000030661 -0.000048600 9 6 -0.000335808 -0.000034638 -0.000065964 10 6 0.000542161 0.000019075 0.000063765 11 8 -0.000951744 0.001078168 -0.000457187 12 8 0.001571426 0.000044300 0.000481349 13 8 -0.000306155 -0.000477361 0.000033209 14 8 0.000176302 -0.000117770 0.000042366 15 6 -0.000735193 0.000516652 -0.000540200 16 1 -0.000044670 0.000101189 -0.000034858 17 1 -0.000119474 0.000033048 -0.000090818 18 1 -0.000045432 0.000058045 -0.000038211 19 6 0.000528644 -0.000306069 0.000518099 20 1 0.000050707 -0.000031354 0.000054366 21 1 0.000060071 0.000003560 0.000056946 22 1 0.000044420 -0.000059746 0.000045975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571426 RMS 0.000356213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007141705 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 88 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 15.59165 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.594341 1.989244 0.062827 2 1 0 1.850973 3.047850 -0.017505 3 6 0 0.356512 1.547474 -0.606728 4 1 0 0.366884 1.577583 -1.703249 5 6 0 -0.664435 1.048283 0.099168 6 1 0 -0.694489 1.068708 1.197062 7 6 0 2.353185 1.103217 0.717381 8 1 0 3.287855 1.347714 1.222126 9 6 0 -1.782825 0.319867 -0.528242 10 6 0 1.941716 -0.325740 0.802939 11 8 0 -1.859800 -0.168271 -1.633179 12 8 0 1.456892 -0.924184 1.732021 13 8 0 -2.781216 0.175939 0.409905 14 8 0 2.176419 -0.912698 -0.419830 15 6 0 -3.885637 -0.703263 0.070316 16 1 0 -4.118793 -0.648171 -0.999242 17 1 0 -3.598593 -1.719427 0.358260 18 1 0 -4.706259 -0.322226 0.687096 19 6 0 1.674264 -2.261310 -0.624161 20 1 0 2.364613 -2.676128 -1.365842 21 1 0 1.685791 -2.834030 0.309731 22 1 0 0.657468 -2.170975 -1.022209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092227 0.000000 3 C 1.475020 2.198119 0.000000 4 H 2.189781 2.684388 1.096983 0.000000 5 C 2.447202 3.215457 1.337839 2.143009 0.000000 6 H 2.715256 3.445512 2.141840 3.130059 1.098495 7 C 1.337658 2.138661 2.436665 3.166997 3.080785 8 H 2.150239 2.547897 3.460837 4.140379 4.119623 9 C 3.813323 4.572443 2.467781 2.753859 1.474798 10 C 2.455114 3.473107 2.830012 3.519050 3.029068 11 O 4.411620 5.169495 2.984865 2.830378 2.431034 12 O 3.360530 4.358118 3.576266 4.387258 3.325186 13 O 4.749108 5.466967 3.572112 4.042345 2.310476 14 O 2.998839 3.994211 3.065850 3.335128 3.490738 15 C 6.105719 6.854726 4.849746 5.141180 3.666727 16 H 6.381523 7.089604 5.000327 5.056768 4.002130 17 H 6.388121 7.250235 5.219837 5.553837 4.041860 18 H 6.740190 7.406158 5.549902 5.921132 4.308166 19 C 4.306454 5.346629 4.030337 4.196520 4.116567 20 H 4.939647 5.903030 4.737884 4.711563 5.019225 21 H 4.830455 5.893291 4.669525 5.025330 4.543154 22 H 4.400279 5.447020 3.753674 3.820988 3.656301 6 7 8 9 10 6 H 0.000000 7 C 3.085384 0.000000 8 H 3.992184 1.090025 0.000000 9 C 2.172996 4.389965 5.461873 0.000000 10 C 3.008221 1.489478 2.188208 4.007625 0.000000 11 O 3.301261 4.989094 6.078596 1.210409 4.517852 12 O 2.980979 2.437865 2.962083 4.141523 1.206807 13 O 2.402307 5.226514 6.234291 1.377541 4.765736 14 O 3.844791 2.321295 3.006787 4.148081 1.376506 15 C 3.820061 6.527248 7.549316 2.413894 5.885347 16 H 4.415572 6.921029 7.986017 2.572097 6.331002 17 H 4.112312 6.596965 7.587937 2.870822 5.730195 18 H 4.276572 7.201983 8.184182 3.230449 6.648986 19 C 4.474020 3.685202 4.363199 4.315454 2.419623 20 H 5.472693 4.315484 4.872500 5.184477 3.225954 21 H 4.656656 4.014163 4.570126 4.762411 2.569099 22 H 4.153130 4.077005 4.933270 3.521836 2.895748 11 12 13 14 15 11 O 0.000000 12 O 4.785020 0.000000 13 O 2.267527 4.573818 0.000000 14 O 4.279889 2.268989 5.143124 0.000000 15 C 2.700394 5.599347 1.451918 6.085444 0.000000 16 H 2.394833 6.214840 2.110442 6.327352 1.096061 17 H 3.065177 5.298826 2.064749 5.882771 1.094484 18 H 3.675555 6.280020 2.007685 6.996085 1.095001 19 C 4.229485 2.717857 5.182738 1.453501 5.815696 20 H 4.920009 3.672876 6.145496 2.009986 6.709723 21 H 4.842766 2.392240 5.387401 2.112935 5.969782 22 H 3.274255 3.127195 4.402669 2.062362 4.897713 16 17 18 19 20 16 H 0.000000 17 H 1.805826 0.000000 18 H 1.815238 1.813072 0.000000 19 C 6.025148 5.390901 6.796361 0.000000 20 H 6.803055 6.280735 7.729984 1.094873 0.000000 21 H 6.339131 5.400871 6.878217 1.095580 1.814739 22 H 5.013195 4.497070 5.925298 1.095663 1.813177 21 22 21 H 0.000000 22 H 1.808633 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3977676 0.5613420 0.4958667 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0180595048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000123 0.000040 -0.000048 Rot= 1.000000 0.000028 0.000040 0.000022 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219958227642 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9944 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=1.56D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.28D-06 Max=3.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.25D-07 Max=5.50D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.56D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.12D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.25D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198691 -0.000085536 -0.000095819 2 1 -0.000030957 -0.000004056 -0.000014844 3 6 -0.000306788 -0.000143008 0.000149867 4 1 -0.000058467 0.000035966 0.000023754 5 6 -0.000032696 -0.000643504 0.000165583 6 1 0.000024479 -0.000114772 -0.000000017 7 6 0.000143668 0.000107224 -0.000259943 8 1 0.000016394 0.000029983 -0.000046553 9 6 -0.000331683 -0.000031627 -0.000071184 10 6 0.000527288 0.000016513 0.000064397 11 8 -0.000939930 0.001068074 -0.000446505 12 8 0.001538806 0.000038721 0.000467207 13 8 -0.000297217 -0.000470149 0.000028788 14 8 0.000172888 -0.000116065 0.000045427 15 6 -0.000716337 0.000511438 -0.000517314 16 1 -0.000044361 0.000100231 -0.000032158 17 1 -0.000116423 0.000033647 -0.000089279 18 1 -0.000043239 0.000056571 -0.000035054 19 6 0.000535486 -0.000303037 0.000509207 20 1 0.000051169 -0.000029842 0.000052725 21 1 0.000061618 0.000003110 0.000055515 22 1 0.000044990 -0.000059879 0.000046200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001538806 RMS 0.000349621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007282256 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 89 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 15.76884 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.592353 1.988439 0.061880 2 1 0 1.847360 3.047491 -0.019228 3 6 0 0.353597 1.546102 -0.605324 4 1 0 0.360305 1.581840 -1.701771 5 6 0 -0.664803 1.042022 0.100781 6 1 0 -0.691683 1.055480 1.198813 7 6 0 2.354578 1.104244 0.714884 8 1 0 3.290081 1.351271 1.217000 9 6 0 -1.786064 0.319710 -0.528677 10 6 0 1.946909 -0.325492 0.803437 11 8 0 -1.866721 -0.160572 -1.636789 12 8 0 1.468055 -0.924017 1.735587 13 8 0 -2.783285 0.172613 0.410217 14 8 0 2.177720 -0.913507 -0.419528 15 6 0 -3.892698 -0.698248 0.065316 16 1 0 -4.124701 -0.636517 -1.004155 17 1 0 -3.611766 -1.717465 0.348413 18 1 0 -4.711625 -0.315523 0.683295 19 6 0 1.679566 -2.264307 -0.619203 20 1 0 2.370687 -2.679656 -1.359864 21 1 0 1.693125 -2.834047 0.316520 22 1 0 0.662363 -2.178048 -1.017008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092336 0.000000 3 C 1.474903 2.197500 0.000000 4 H 2.189459 2.681495 1.097050 0.000000 5 C 2.447850 3.216718 1.337841 2.142766 0.000000 6 H 2.716588 3.449416 2.142016 3.130036 1.098443 7 C 1.337611 2.138318 2.437645 3.169455 3.081827 8 H 2.150016 2.546933 3.461468 4.141977 4.121005 9 C 3.814068 4.571881 2.467400 2.752458 1.474848 10 C 2.455584 3.473284 2.833040 3.525804 3.030653 11 O 4.412360 5.167453 2.984371 2.828404 2.431047 12 O 3.361420 4.358454 3.580973 4.395664 3.329712 13 O 4.750238 5.467377 3.571809 4.040863 2.310754 14 O 2.999283 3.994857 3.067836 3.342738 3.489234 15 C 6.107706 6.854631 4.849524 5.139011 3.667302 16 H 6.380559 7.085726 4.997804 5.052035 4.001159 17 H 6.395207 7.255482 5.223464 5.555719 4.044833 18 H 6.740515 7.404302 5.548212 5.917179 4.308018 19 C 4.307822 5.348208 4.034551 4.207761 4.116583 20 H 4.941485 5.905201 4.742891 4.724286 5.019818 21 H 4.830256 5.893133 4.672241 5.034875 4.542057 22 H 4.403237 5.450325 3.759536 3.833654 3.657824 6 7 8 9 10 6 H 0.000000 7 C 3.084846 0.000000 8 H 3.992776 1.090095 0.000000 9 C 2.173304 4.393957 5.466146 0.000000 10 C 3.004259 1.489356 2.187848 4.015707 0.000000 11 O 3.301536 4.994947 6.084603 1.210409 4.530528 12 O 2.978423 2.437540 2.960683 4.154881 1.206830 13 O 2.403359 5.230525 6.239062 1.377537 4.772574 14 O 3.837892 2.321527 3.007455 4.152628 1.376473 15 C 3.821894 6.534476 7.557725 2.413912 5.897863 16 H 4.416055 6.925778 7.991484 2.570928 6.342600 17 H 4.115737 6.610114 7.603096 2.872725 5.748348 18 H 4.278475 7.207494 8.190869 3.229753 6.659626 19 C 4.466429 3.685453 4.363233 4.323879 2.419582 20 H 5.465911 4.315407 4.871744 5.192846 3.225143 21 H 4.646953 4.013272 4.569247 4.771300 2.567946 22 H 4.147169 4.078785 4.934753 3.531580 2.897593 11 12 13 14 15 11 O 0.000000 12 O 4.803801 0.000000 13 O 2.267451 4.586184 0.000000 14 O 4.290238 2.268977 5.145843 0.000000 15 C 2.700155 5.619470 1.451948 6.093553 0.000000 16 H 2.392743 6.234401 2.110578 6.335536 1.096086 17 H 3.067592 5.325259 2.064605 5.895272 1.094473 18 H 3.674273 6.298097 2.007821 7.002634 1.094997 19 C 4.247039 2.717747 5.187998 1.453509 5.828485 20 H 4.937418 3.671353 6.150776 2.010162 6.722135 21 H 4.861625 2.390109 5.393239 2.113073 5.985496 22 H 3.294026 3.130258 4.408522 2.062124 4.910175 16 17 18 19 20 16 H 0.000000 17 H 1.805821 0.000000 18 H 1.815215 1.813085 0.000000 19 C 6.040481 5.406802 6.807466 0.000000 20 H 6.818431 6.295535 7.740980 1.094871 0.000000 21 H 6.357705 5.421221 6.891902 1.095612 1.814715 22 H 5.029161 4.510508 5.936311 1.095624 1.813155 21 22 21 H 0.000000 22 H 1.808619 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3985740 0.5595040 0.4945336 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8579094148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000117 0.000041 -0.000043 Rot= 1.000000 0.000028 0.000039 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220098848039 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9944 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=1.56D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.28D-06 Max=3.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.23D-07 Max=5.47D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.55D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.12D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.25D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198024 -0.000086886 -0.000092835 2 1 -0.000030596 -0.000004253 -0.000014264 3 6 -0.000299951 -0.000143236 0.000141430 4 1 -0.000056809 0.000034541 0.000023174 5 6 -0.000035259 -0.000628596 0.000150629 6 1 0.000023327 -0.000111775 -0.000001518 7 6 0.000132304 0.000102789 -0.000248912 8 1 0.000014929 0.000029307 -0.000044564 9 6 -0.000327688 -0.000028410 -0.000076123 10 6 0.000512825 0.000014003 0.000065022 11 8 -0.000927886 0.001057869 -0.000435660 12 8 0.001506170 0.000033562 0.000453323 13 8 -0.000288770 -0.000462773 0.000024312 14 8 0.000170109 -0.000114694 0.000048555 15 6 -0.000697611 0.000505459 -0.000495002 16 1 -0.000044010 0.000099187 -0.000029513 17 1 -0.000113359 0.000034175 -0.000087733 18 1 -0.000041110 0.000054993 -0.000032016 19 6 0.000541376 -0.000299698 0.000500161 20 1 0.000051501 -0.000028363 0.000051060 21 1 0.000063038 0.000002682 0.000054064 22 1 0.000045496 -0.000059885 0.000046412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506170 RMS 0.000343055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007423206 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 90 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 15.94603 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590334 1.987603 0.060945 2 1 0 1.843718 3.047100 -0.020917 3 6 0 0.350692 1.544698 -0.603975 4 1 0 0.353790 1.586011 -1.700309 5 6 0 -0.665203 1.035790 0.102280 6 1 0 -0.688953 1.042344 1.200395 7 6 0 2.355888 1.105248 0.712446 8 1 0 3.292169 1.354817 1.212001 9 6 0 -1.789326 0.319582 -0.529164 10 6 0 1.952061 -0.325265 0.803950 11 8 0 -1.873689 -0.152797 -1.640394 12 8 0 1.479193 -0.923885 1.739120 13 8 0 -2.785333 0.169276 0.410504 14 8 0 2.179029 -0.914320 -0.419197 15 6 0 -3.899709 -0.693196 0.060439 16 1 0 -4.130687 -0.624757 -1.008871 17 1 0 -3.624835 -1.715421 0.338547 18 1 0 -4.716846 -0.308867 0.679784 19 6 0 1.685029 -2.267329 -0.614238 20 1 0 2.376910 -2.683077 -1.353962 21 1 0 1.700768 -2.834124 0.323275 22 1 0 0.667383 -2.185258 -1.011692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092445 0.000000 3 C 1.474786 2.196883 0.000000 4 H 2.189140 2.678624 1.097117 0.000000 5 C 2.448490 3.217954 1.337843 2.142526 0.000000 6 H 2.717906 3.453270 2.142189 3.130012 1.098392 7 C 1.337564 2.137973 2.438625 3.171895 3.082875 8 H 2.149789 2.545961 3.462096 4.143559 4.122384 9 C 3.814790 4.571288 2.467019 2.751066 1.474900 10 C 2.456066 3.473469 2.836088 3.532529 3.032306 11 O 4.413085 5.165380 2.983877 2.826429 2.431067 12 O 3.362348 4.358821 3.585737 4.404064 3.334367 13 O 4.751312 5.467733 3.571500 4.039401 2.311018 14 O 2.999710 3.995486 3.069809 3.350284 3.487767 15 C 6.109604 6.854443 4.849281 5.136854 3.667857 16 H 6.379578 7.081815 4.995322 5.047387 4.000207 17 H 6.402143 7.260571 5.227001 5.557503 4.047766 18 H 6.740717 7.402331 5.546502 5.913270 4.307834 19 C 4.309210 5.349801 4.038826 4.219002 4.116744 20 H 4.943270 5.907303 4.747855 4.736886 5.020464 21 H 4.830121 5.893021 4.675102 5.044486 4.541243 22 H 4.406264 5.453711 3.765514 3.846427 3.659490 6 7 8 9 10 6 H 0.000000 7 C 3.084333 0.000000 8 H 3.993383 1.090166 0.000000 9 C 2.173610 4.397916 5.470371 0.000000 10 C 3.000413 1.489233 2.187480 4.023804 0.000000 11 O 3.301824 5.000785 6.090578 1.210409 4.543228 12 O 2.976094 2.437218 2.959260 4.168278 1.206852 13 O 2.404368 5.234441 6.243712 1.377534 4.779359 14 O 3.831049 2.321756 3.008134 4.157217 1.376441 15 C 3.823683 6.541560 7.565948 2.413932 5.910279 16 H 4.416516 6.930477 7.996861 2.569799 6.354199 17 H 4.119157 6.623067 7.618020 2.874588 5.766359 18 H 4.280272 7.212792 8.197282 3.229068 6.670083 19 C 4.458993 3.685705 4.363255 4.332492 2.419541 20 H 5.459214 4.315309 4.870981 5.201325 3.224339 21 H 4.637576 4.012392 4.568328 4.780510 2.566821 22 H 4.141303 4.080579 4.936238 3.541536 2.899401 11 12 13 14 15 11 O 0.000000 12 O 4.822603 0.000000 13 O 2.267379 4.598522 0.000000 14 O 4.300670 2.268963 5.148541 0.000000 15 C 2.699930 5.639484 1.451977 6.101640 0.000000 16 H 2.390734 6.253934 2.110709 6.343822 1.096110 17 H 3.069937 5.351563 2.064467 5.907687 1.094461 18 H 3.673027 6.315959 2.007953 7.009096 1.094993 19 C 4.264823 2.717629 5.193388 1.453517 5.841437 20 H 4.954992 3.669852 6.156136 2.010334 6.734694 21 H 4.880804 2.388039 5.399363 2.113207 6.001500 22 H 3.314092 3.133219 4.414489 2.061894 4.922808 16 17 18 19 20 16 H 0.000000 17 H 1.805816 0.000000 18 H 1.815193 1.813099 0.000000 19 C 6.056099 5.422827 6.818657 0.000000 20 H 6.834076 6.310458 7.752057 1.094869 0.000000 21 H 6.376659 5.441854 6.905780 1.095643 1.814692 22 H 5.045458 4.524049 5.947424 1.095586 1.813135 21 22 21 H 0.000000 22 H 1.808604 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3993735 0.5576719 0.4932023 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.6976012155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000111 0.000041 -0.000039 Rot= 1.000000 0.000028 0.000038 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220236751196 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9944 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=1.57D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.27D-06 Max=3.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.20D-07 Max=5.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.55D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.12D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.24D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197111 -0.000088281 -0.000090006 2 1 -0.000030225 -0.000004451 -0.000013714 3 6 -0.000293038 -0.000143633 0.000133146 4 1 -0.000055130 0.000033052 0.000022552 5 6 -0.000038045 -0.000613280 0.000136251 6 1 0.000022138 -0.000108701 -0.000002909 7 6 0.000121546 0.000098371 -0.000238188 8 1 0.000013533 0.000028634 -0.000042634 9 6 -0.000323808 -0.000025007 -0.000080780 10 6 0.000498737 0.000011548 0.000065639 11 8 -0.000915599 0.001047534 -0.000424651 12 8 0.001473532 0.000028793 0.000439695 13 8 -0.000280777 -0.000455243 0.000019809 14 8 0.000167881 -0.000113613 0.000051711 15 6 -0.000679027 0.000498757 -0.000473277 16 1 -0.000043618 0.000098063 -0.000026922 17 1 -0.000110286 0.000034636 -0.000086182 18 1 -0.000039045 0.000053319 -0.000029099 19 6 0.000546355 -0.000296079 0.000490978 20 1 0.000051710 -0.000026921 0.000049378 21 1 0.000064335 0.000002280 0.000052595 22 1 0.000045942 -0.000059777 0.000046609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473532 RMS 0.000336514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007565516 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 91 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 16.12322 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588286 1.986735 0.060019 2 1 0 1.840049 3.046673 -0.022574 3 6 0 0.347799 1.543261 -0.602682 4 1 0 0.347341 1.590084 -1.698866 5 6 0 -0.665636 1.029593 0.103664 6 1 0 -0.686307 1.029312 1.201810 7 6 0 2.357117 1.106228 0.710066 8 1 0 3.294124 1.358352 1.207127 9 6 0 -1.792612 0.319487 -0.529704 10 6 0 1.957172 -0.325058 0.804479 11 8 0 -1.880701 -0.144945 -1.643989 12 8 0 1.490305 -0.923785 1.742620 13 8 0 -2.787364 0.165929 0.410765 14 8 0 2.180349 -0.915141 -0.418834 15 6 0 -3.906670 -0.688114 0.055683 16 1 0 -4.136750 -0.612896 -1.013389 17 1 0 -3.637794 -1.713301 0.328661 18 1 0 -4.721925 -0.302272 0.676561 19 6 0 1.690649 -2.270376 -0.609269 20 1 0 2.383276 -2.686391 -1.348142 21 1 0 1.708717 -2.834259 0.329992 22 1 0 0.672524 -2.192596 -1.006256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092555 0.000000 3 C 1.474670 2.196266 0.000000 4 H 2.188824 2.675777 1.097183 0.000000 5 C 2.449120 3.219163 1.337846 2.142286 0.000000 6 H 2.719212 3.457070 2.142361 3.129986 1.098340 7 C 1.337517 2.137627 2.439603 3.174313 3.083931 8 H 2.149559 2.544981 3.462721 4.145121 4.123762 9 C 3.815489 4.570662 2.466638 2.749683 1.474951 10 C 2.456560 3.473660 2.839155 3.539218 3.034031 11 O 4.413794 5.163273 2.983382 2.824449 2.431093 12 O 3.363313 4.359217 3.590554 4.412452 3.339153 13 O 4.752333 5.468036 3.571185 4.037962 2.311267 14 O 3.000121 3.996098 3.071772 3.357760 3.486349 15 C 6.111414 6.854162 4.849019 5.134710 3.668395 16 H 6.378583 7.077873 4.992882 5.042824 3.999276 17 H 6.408927 7.265500 5.230444 5.559184 4.050656 18 H 6.740804 7.400252 5.544777 5.909410 4.307616 19 C 4.310617 5.351406 4.043156 4.230230 4.117056 20 H 4.945001 5.909336 4.752771 4.749345 5.021169 21 H 4.830049 5.892955 4.678105 5.054149 4.540720 22 H 4.409350 5.457169 3.771597 3.859291 3.661298 6 7 8 9 10 6 H 0.000000 7 C 3.083854 0.000000 8 H 3.994011 1.090238 0.000000 9 C 2.173915 4.401845 5.474551 0.000000 10 C 2.996693 1.489111 2.187107 4.031918 0.000000 11 O 3.302125 5.006607 6.096522 1.210408 4.555953 12 O 2.974004 2.436901 2.957814 4.181713 1.206875 13 O 2.405333 5.238265 6.248245 1.377532 4.786094 14 O 3.824278 2.321981 3.008823 4.161853 1.376409 15 C 3.825428 6.548504 7.573987 2.413956 5.922597 16 H 4.416957 6.935127 8.002149 2.568710 6.365797 17 H 4.122571 6.635825 7.632709 2.876407 5.784226 18 H 4.281964 7.217882 8.203427 3.228395 6.680361 19 C 4.451726 3.685957 4.363266 4.341293 2.419500 20 H 5.452617 4.315190 4.870214 5.209912 3.223543 21 H 4.628541 4.011524 4.567371 4.790042 2.565728 22 H 4.135537 4.082384 4.937721 3.551698 2.901169 11 12 13 14 15 11 O 0.000000 12 O 4.841425 0.000000 13 O 2.267310 4.610831 0.000000 14 O 4.311188 2.268947 5.151225 0.000000 15 C 2.699717 5.659385 1.452005 6.109707 0.000000 16 H 2.388805 6.273435 2.110835 6.352211 1.096134 17 H 3.072209 5.377733 2.064334 5.920017 1.094450 18 H 3.671820 6.333606 2.008080 7.015475 1.094990 19 C 4.282831 2.717504 5.198908 1.453524 5.854545 20 H 4.972723 3.668377 6.161574 2.010502 6.747389 21 H 4.900300 2.386030 5.405774 2.113337 6.017787 22 H 3.334447 3.136076 4.420567 2.061672 4.935606 16 17 18 19 20 16 H 0.000000 17 H 1.805809 0.000000 18 H 1.815172 1.813113 0.000000 19 C 6.071995 5.438966 6.829927 0.000000 20 H 6.849976 6.325493 7.763203 1.094867 0.000000 21 H 6.395984 5.462759 6.919843 1.095674 1.814670 22 H 5.062077 4.537684 5.958631 1.095548 1.813116 21 22 21 H 0.000000 22 H 1.808587 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4001671 0.5558454 0.4918723 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.5371150000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000105 0.000041 -0.000034 Rot= 1.000000 0.000028 0.000038 0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220371944714 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9944 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=1.57D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.95D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.65D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.17D-07 Max=5.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.55D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.12D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.24D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195953 -0.000089711 -0.000087332 2 1 -0.000029841 -0.000004652 -0.000013194 3 6 -0.000286049 -0.000144163 0.000125009 4 1 -0.000053433 0.000031510 0.000021886 5 6 -0.000041029 -0.000597593 0.000122451 6 1 0.000020918 -0.000105561 -0.000004190 7 6 0.000111363 0.000093984 -0.000227766 8 1 0.000012207 0.000027962 -0.000040760 9 6 -0.000320014 -0.000021436 -0.000085141 10 6 0.000484995 0.000009143 0.000066235 11 8 -0.000903062 0.001037050 -0.000413483 12 8 0.001440901 0.000024383 0.000426325 13 8 -0.000273205 -0.000447565 0.000015297 14 8 0.000166126 -0.000112780 0.000054867 15 6 -0.000660591 0.000491368 -0.000452149 16 1 -0.000043187 0.000096861 -0.000024385 17 1 -0.000107210 0.000035033 -0.000084630 18 1 -0.000037043 0.000051554 -0.000026304 19 6 0.000550461 -0.000292213 0.000481679 20 1 0.000051801 -0.000025516 0.000047682 21 1 0.000065515 0.000001903 0.000051112 22 1 0.000046330 -0.000059561 0.000046791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440901 RMS 0.000329995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007709953 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 92 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 16.30041 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586210 1.985832 0.059103 2 1 0 1.836352 3.046212 -0.024202 3 6 0 0.344917 1.541787 -0.601446 4 1 0 0.340965 1.594049 -1.697444 5 6 0 -0.666108 1.023437 0.104936 6 1 0 -0.683751 1.016399 1.203060 7 6 0 2.358266 1.107185 0.707744 8 1 0 3.295948 1.361876 1.202378 9 6 0 -1.795924 0.319427 -0.530296 10 6 0 1.962244 -0.324873 0.805025 11 8 0 -1.887759 -0.137014 -1.647575 12 8 0 1.501389 -0.923716 1.746089 13 8 0 -2.789379 0.162572 0.410998 14 8 0 2.181684 -0.915971 -0.418439 15 6 0 -3.913580 -0.683007 0.051049 16 1 0 -4.142887 -0.600939 -1.017709 17 1 0 -3.650639 -1.711108 0.318756 18 1 0 -4.726864 -0.295750 0.673623 19 6 0 1.696423 -2.273444 -0.604297 20 1 0 2.389776 -2.689598 -1.342407 21 1 0 1.716970 -2.834453 0.336669 22 1 0 0.677785 -2.200055 -1.000699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092664 0.000000 3 C 1.474553 2.195651 0.000000 4 H 2.188512 2.672956 1.097250 0.000000 5 C 2.449743 3.220342 1.337848 2.142048 0.000000 6 H 2.720507 3.460813 2.142530 3.129959 1.098288 7 C 1.337471 2.137279 2.440580 3.176707 3.085001 8 H 2.149327 2.543994 3.463341 4.146661 4.125143 9 C 3.816166 4.570001 2.466258 2.748307 1.475003 10 C 2.457064 3.473857 2.842240 3.545865 3.035836 11 O 4.414485 5.161130 2.982885 2.822459 2.431126 12 O 3.364311 4.359639 3.595421 4.420819 3.344073 13 O 4.753303 5.468288 3.570867 4.036547 2.311502 14 O 3.000516 3.996695 3.073724 3.365160 3.484989 15 C 6.113138 6.853791 4.848738 5.132579 3.668914 16 H 6.377574 7.073900 4.990484 5.038347 3.998364 17 H 6.415557 7.270267 5.233791 5.560758 4.053502 18 H 6.740782 7.398072 5.543041 5.905606 4.307365 19 C 4.312039 5.353020 4.047538 4.241432 4.117522 20 H 4.946675 5.911299 4.757634 4.761650 5.021937 21 H 4.830041 5.892937 4.681246 5.063856 4.540493 22 H 4.412490 5.460690 3.777775 3.872225 3.663246 6 7 8 9 10 6 H 0.000000 7 C 3.083415 0.000000 8 H 3.994666 1.090311 0.000000 9 C 2.174217 4.405746 5.478687 0.000000 10 C 2.993114 1.488989 2.186728 4.040053 0.000000 11 O 3.302441 5.012413 6.102436 1.210407 4.568705 12 O 2.972164 2.436587 2.956348 4.195187 1.206898 13 O 2.406253 5.242004 6.252665 1.377531 4.792785 14 O 3.817595 2.322203 3.009521 4.166544 1.376377 15 C 3.827128 6.555310 7.581847 2.413981 5.934817 16 H 4.417377 6.939730 8.007352 2.567661 6.377397 17 H 4.125981 6.648386 7.647163 2.878182 5.801945 18 H 4.283550 7.222773 8.209313 3.227735 6.690462 19 C 4.444641 3.686209 4.363267 4.350281 2.419458 20 H 5.446134 4.315051 4.869447 5.218605 3.222758 21 H 4.619865 4.010669 4.566377 4.799897 2.564665 22 H 4.129880 4.084192 4.939198 3.562064 2.902892 11 12 13 14 15 11 O 0.000000 12 O 4.860265 0.000000 13 O 2.267244 4.623113 0.000000 14 O 4.321796 2.268930 5.153901 0.000000 15 C 2.699515 5.679171 1.452031 6.117756 0.000000 16 H 2.386956 6.292901 2.110956 6.360705 1.096157 17 H 3.074407 5.403763 2.064208 5.932259 1.094439 18 H 3.670650 6.351035 2.008202 7.021774 1.094987 19 C 4.301061 2.717373 5.204558 1.453532 5.867802 20 H 4.990603 3.666930 6.167086 2.010664 6.760209 21 H 4.920109 2.384084 5.412474 2.113462 6.034351 22 H 3.355086 3.138822 4.426751 2.061459 4.948559 16 17 18 19 20 16 H 0.000000 17 H 1.805802 0.000000 18 H 1.815152 1.813126 0.000000 19 C 6.088162 5.455211 6.841269 0.000000 20 H 6.866120 6.340625 7.774410 1.094865 0.000000 21 H 6.415672 5.483927 6.934086 1.095705 1.814648 22 H 5.079009 4.551405 5.969921 1.095511 1.813100 21 22 21 H 0.000000 22 H 1.808568 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4009556 0.5540242 0.4905436 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.3764318904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000099 0.000041 -0.000030 Rot= 1.000000 0.000028 0.000037 0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220504436096 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9944 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=1.57D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.96D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.64D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.15D-07 Max=5.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.54D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.13D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.24D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194559 -0.000091156 -0.000084815 2 1 -0.000029444 -0.000004854 -0.000012704 3 6 -0.000278993 -0.000144796 0.000117014 4 1 -0.000051722 0.000029921 0.000021180 5 6 -0.000044171 -0.000581560 0.000109242 6 1 0.000019676 -0.000102361 -0.000005360 7 6 0.000101728 0.000089618 -0.000217647 8 1 0.000010944 0.000027291 -0.000038941 9 6 -0.000316296 -0.000017716 -0.000089210 10 6 0.000471575 0.000006799 0.000066806 11 8 -0.000890271 0.001026394 -0.000402161 12 8 0.001408291 0.000020306 0.000413212 13 8 -0.000266021 -0.000439745 0.000010800 14 8 0.000164768 -0.000112164 0.000057995 15 6 -0.000642314 0.000483329 -0.000431627 16 1 -0.000042717 0.000095586 -0.000021902 17 1 -0.000104133 0.000035367 -0.000083080 18 1 -0.000035103 0.000049707 -0.000023633 19 6 0.000553728 -0.000288122 0.000472278 20 1 0.000051782 -0.000024148 0.000045979 21 1 0.000066584 0.000001553 0.000049616 22 1 0.000046664 -0.000059250 0.000046957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001408291 RMS 0.000323496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007857713 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 93 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 16.47760 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.584107 1.984894 0.058193 2 1 0 1.832630 3.045713 -0.025803 3 6 0 0.342050 1.540274 -0.600268 4 1 0 0.334666 1.597895 -1.696046 5 6 0 -0.666620 1.017326 0.106098 6 1 0 -0.681292 1.003618 1.204149 7 6 0 2.359339 1.108116 0.705479 8 1 0 3.297645 1.365387 1.197752 9 6 0 -1.799262 0.319405 -0.530937 10 6 0 1.967279 -0.324710 0.805588 11 8 0 -1.894861 -0.129003 -1.651148 12 8 0 1.512443 -0.923677 1.749525 13 8 0 -2.791382 0.159207 0.411203 14 8 0 2.183038 -0.916812 -0.418011 15 6 0 -3.920437 -0.677882 0.046535 16 1 0 -4.149095 -0.588892 -1.021831 17 1 0 -3.663364 -1.708846 0.308830 18 1 0 -4.731664 -0.289315 0.670969 19 6 0 1.702350 -2.276532 -0.599321 20 1 0 2.396402 -2.692697 -1.336765 21 1 0 1.725525 -2.834705 0.343303 22 1 0 0.683162 -2.207628 -0.995016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092774 0.000000 3 C 1.474437 2.195036 0.000000 4 H 2.188201 2.670165 1.097316 0.000000 5 C 2.450358 3.221490 1.337850 2.141811 0.000000 6 H 2.721791 3.464496 2.142697 3.129931 1.098235 7 C 1.337424 2.136931 2.441555 3.179073 3.086086 8 H 2.149092 2.543000 3.463958 4.148176 4.126530 9 C 3.816820 4.569306 2.465876 2.746937 1.475055 10 C 2.457578 3.474060 2.845342 3.552465 3.037725 11 O 4.415158 5.158949 2.982382 2.820458 2.431164 12 O 3.365342 4.360088 3.600334 4.429158 3.349129 13 O 4.754224 5.468489 3.570548 4.035158 2.311724 14 O 3.000898 3.997276 3.075667 3.372477 3.483695 15 C 6.114779 6.853333 4.848440 5.130463 3.669415 16 H 6.376554 7.069898 4.988131 5.033957 3.997474 17 H 6.422031 7.274871 5.237039 5.562221 4.056302 18 H 6.740659 7.395800 5.541301 5.901866 4.307084 19 C 4.313474 5.354642 4.051966 4.252593 4.118147 20 H 4.948292 5.913190 4.762441 4.773785 5.022772 21 H 4.830096 5.892964 4.684525 5.073596 4.540570 22 H 4.415676 5.464269 3.784039 3.885215 3.665337 6 7 8 9 10 6 H 0.000000 7 C 3.083022 0.000000 8 H 3.995354 1.090385 0.000000 9 C 2.174518 4.409621 5.482783 0.000000 10 C 2.989688 1.488867 2.186343 4.048212 0.000000 11 O 3.302772 5.018204 6.108318 1.210405 4.581482 12 O 2.970584 2.436278 2.954863 4.208700 1.206920 13 O 2.407129 5.245660 6.256978 1.377532 4.799434 14 O 3.811016 2.322422 3.010227 4.171295 1.376347 15 C 3.828783 6.561980 7.589530 2.414009 5.946940 16 H 4.417775 6.944289 8.012471 2.566651 6.388997 17 H 4.129384 6.660747 7.661380 2.879911 5.819514 18 H 4.285029 7.227471 8.214947 3.227088 6.700389 19 C 4.437751 3.686460 4.363258 4.359456 2.419415 20 H 5.439779 4.314895 4.868682 5.227401 3.221985 21 H 4.611567 4.009830 4.565350 4.810076 2.563636 22 H 4.124337 4.086002 4.940667 3.572631 2.904567 11 12 13 14 15 11 O 0.000000 12 O 4.879119 0.000000 13 O 2.267180 4.635369 0.000000 14 O 4.332497 2.268912 5.156575 0.000000 15 C 2.699325 5.698840 1.452056 6.125790 0.000000 16 H 2.385186 6.312330 2.111072 6.369305 1.096179 17 H 3.076528 5.429647 2.064087 5.944412 1.094428 18 H 3.669520 6.368247 2.008319 7.027997 1.094985 19 C 4.319508 2.717235 5.210336 1.453539 5.881203 20 H 5.008623 3.665516 6.172670 2.010822 6.773143 21 H 4.940228 2.382204 5.419462 2.113583 6.051186 22 H 3.376002 3.141456 4.433037 2.061254 4.961661 16 17 18 19 20 16 H 0.000000 17 H 1.805794 0.000000 18 H 1.815132 1.813140 0.000000 19 C 6.104593 5.471553 6.852678 0.000000 20 H 6.882494 6.355841 7.785665 1.094863 0.000000 21 H 6.435716 5.505350 6.948501 1.095735 1.814627 22 H 5.096247 4.565204 5.981285 1.095475 1.813085 21 22 21 H 0.000000 22 H 1.808548 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4017399 0.5522081 0.4892159 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.2155341926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000094 0.000040 -0.000026 Rot= 1.000000 0.000028 0.000036 0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220634232995 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9944 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=1.57D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.25D-06 Max=3.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.12D-07 Max=5.34D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.54D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.13D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.23D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192931 -0.000092607 -0.000082451 2 1 -0.000029033 -0.000005056 -0.000012243 3 6 -0.000271873 -0.000145503 0.000109156 4 1 -0.000049999 0.000028297 0.000020435 5 6 -0.000047451 -0.000565221 0.000096619 6 1 0.000018414 -0.000099112 -0.000006421 7 6 0.000092616 0.000085289 -0.000207829 8 1 0.000009745 0.000026621 -0.000037177 9 6 -0.000312628 -0.000013859 -0.000092974 10 6 0.000458450 0.000004507 0.000067345 11 8 -0.000877223 0.001015553 -0.000390693 12 8 0.001375716 0.000016542 0.000400358 13 8 -0.000259193 -0.000431793 0.000006332 14 8 0.000163745 -0.000111732 0.000061069 15 6 -0.000624203 0.000474681 -0.000411718 16 1 -0.000042209 0.000094241 -0.000019472 17 1 -0.000101061 0.000035641 -0.000081534 18 1 -0.000033223 0.000047782 -0.000021086 19 6 0.000556192 -0.000283833 0.000462796 20 1 0.000051657 -0.000022819 0.000044273 21 1 0.000067545 0.000001230 0.000048109 22 1 0.000046946 -0.000058850 0.000047108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375716 RMS 0.000317017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008009727 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 94 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 16.65479 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581979 1.983919 0.057290 2 1 0 1.828882 3.045176 -0.027379 3 6 0 0.339196 1.538721 -0.599149 4 1 0 0.328449 1.601611 -1.694676 5 6 0 -0.667175 1.011268 0.107149 6 1 0 -0.678936 0.990982 1.205081 7 6 0 2.360337 1.109022 0.703270 8 1 0 3.299217 1.368886 1.193247 9 6 0 -1.802630 0.319424 -0.531628 10 6 0 1.972278 -0.324568 0.806168 11 8 0 -1.902007 -0.120910 -1.654707 12 8 0 1.523466 -0.923666 1.752931 13 8 0 -2.793373 0.155834 0.411379 14 8 0 2.184414 -0.917665 -0.417549 15 6 0 -3.927241 -0.672744 0.042139 16 1 0 -4.155374 -0.576760 -1.025756 17 1 0 -3.675963 -1.706519 0.298882 18 1 0 -4.736329 -0.282981 0.668595 19 6 0 1.708425 -2.279640 -0.594345 20 1 0 2.403147 -2.695691 -1.331220 21 1 0 1.734381 -2.835015 0.349892 22 1 0 0.688654 -2.215307 -0.989206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092884 0.000000 3 C 1.474321 2.194423 0.000000 4 H 2.187894 2.667407 1.097383 0.000000 5 C 2.450966 3.222605 1.337852 2.141575 0.000000 6 H 2.723066 3.468115 2.142862 3.129901 1.098182 7 C 1.337377 2.136582 2.442529 3.181408 3.087191 8 H 2.148854 2.541999 3.464571 4.149666 4.127926 9 C 3.817453 4.568574 2.465494 2.745575 1.475107 10 C 2.458102 3.474268 2.848459 3.559011 3.039704 11 O 4.415812 5.156726 2.981873 2.818441 2.431208 12 O 3.366404 4.360561 3.605291 4.437463 3.354322 13 O 4.755100 5.468642 3.570229 4.033796 2.311934 14 O 3.001265 3.997842 3.077603 3.379706 3.482478 15 C 6.116339 6.852789 4.848125 5.128364 3.669898 16 H 6.375523 7.065869 4.985821 5.029654 3.996603 17 H 6.428348 7.279311 5.240186 5.563570 4.059055 18 H 6.740441 7.393443 5.539560 5.898196 4.306775 19 C 4.314922 5.356269 4.056438 4.263703 4.118937 20 H 4.949851 5.915009 4.767186 4.785736 5.023677 21 H 4.830214 5.893039 4.687940 5.083360 4.540957 22 H 4.418901 5.467899 3.790382 3.898243 3.667568 6 7 8 9 10 6 H 0.000000 7 C 3.082683 0.000000 8 H 3.996080 1.090460 0.000000 9 C 2.174818 4.413472 5.486840 0.000000 10 C 2.986426 1.488745 2.185952 4.056396 0.000000 11 O 3.303118 5.023979 6.114169 1.210403 4.594286 12 O 2.969275 2.435973 2.953360 4.222250 1.206942 13 O 2.407961 5.249238 6.261188 1.377533 4.806045 14 O 3.804555 2.322638 3.010941 4.176113 1.376317 15 C 3.830392 6.568518 7.597040 2.414038 5.958967 16 H 4.418152 6.948805 8.017509 2.565680 6.400599 17 H 4.132780 6.672910 7.675360 2.881592 5.836930 18 H 4.286401 7.231981 8.220336 3.226456 6.710146 19 C 4.431071 3.686709 4.363238 4.368818 2.419371 20 H 5.433564 4.314722 4.867922 5.236299 3.221226 21 H 4.603661 4.009005 4.564290 4.820582 2.562640 22 H 4.118918 4.087807 4.942124 3.583397 2.906192 11 12 13 14 15 11 O 0.000000 12 O 4.897987 0.000000 13 O 2.267120 4.647600 0.000000 14 O 4.343295 2.268892 5.159253 0.000000 15 C 2.699144 5.718390 1.452081 6.133811 0.000000 16 H 2.383494 6.331720 2.111184 6.378013 1.096201 17 H 3.078569 5.455381 2.063972 5.956474 1.094417 18 H 3.668430 6.385241 2.008431 7.034147 1.094982 19 C 4.338168 2.717089 5.216244 1.453546 5.894740 20 H 5.026777 3.664136 6.178323 2.010973 6.786181 21 H 4.960655 2.380389 5.426741 2.113699 6.068286 22 H 3.397192 3.143973 4.439422 2.061059 4.974904 16 17 18 19 20 16 H 0.000000 17 H 1.805784 0.000000 18 H 1.815114 1.813154 0.000000 19 C 6.121279 5.487983 6.864148 0.000000 20 H 6.899086 6.371128 7.796958 1.094862 0.000000 21 H 6.456109 5.527018 6.963084 1.095764 1.814607 22 H 5.113784 4.579074 5.992715 1.095440 1.813072 21 22 21 H 0.000000 22 H 1.808526 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4025207 0.5503968 0.4878890 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.0544053802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000088 0.000040 -0.000021 Rot= 1.000000 0.000028 0.000035 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220761343404 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9944 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=1.57D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.24D-06 Max=3.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.10D-07 Max=5.30D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.53D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.13D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.23D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191076 -0.000094045 -0.000080242 2 1 -0.000028607 -0.000005255 -0.000011811 3 6 -0.000264702 -0.000146253 0.000101442 4 1 -0.000048268 0.000026643 0.000019650 5 6 -0.000050827 -0.000548603 0.000084591 6 1 0.000017139 -0.000095820 -0.000007373 7 6 0.000084002 0.000080987 -0.000198309 8 1 0.000008604 0.000025949 -0.000035467 9 6 -0.000309004 -0.000009897 -0.000096439 10 6 0.000445603 0.000002279 0.000067843 11 8 -0.000863919 0.001004514 -0.000379090 12 8 0.001343188 0.000013067 0.000387764 13 8 -0.000252693 -0.000423713 0.000001911 14 8 0.000162996 -0.000111454 0.000064065 15 6 -0.000606267 0.000465458 -0.000392425 16 1 -0.000041666 0.000092829 -0.000017097 17 1 -0.000097996 0.000035859 -0.000079996 18 1 -0.000031402 0.000045788 -0.000018664 19 6 0.000557881 -0.000279368 0.000453248 20 1 0.000051431 -0.000021530 0.000042568 21 1 0.000068404 0.000000936 0.000046591 22 1 0.000047180 -0.000058370 0.000047242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343188 RMS 0.000310556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008167138 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 95 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 16.83198 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.579828 1.982906 0.056391 2 1 0 1.825111 3.044599 -0.028933 3 6 0 0.336359 1.537124 -0.598090 4 1 0 0.322319 1.605187 -1.693336 5 6 0 -0.667777 1.005267 0.108093 6 1 0 -0.676691 0.978503 1.205859 7 6 0 2.361264 1.109901 0.701118 8 1 0 3.300668 1.372371 1.188864 9 6 0 -1.806027 0.319487 -0.532367 10 6 0 1.977241 -0.324450 0.806766 11 8 0 -1.909195 -0.112734 -1.658249 12 8 0 1.534457 -0.923683 1.756305 13 8 0 -2.795356 0.152454 0.411525 14 8 0 2.185814 -0.918533 -0.417052 15 6 0 -3.933991 -0.667600 0.037860 16 1 0 -4.161722 -0.564547 -1.029482 17 1 0 -3.688430 -1.704133 0.288911 18 1 0 -4.740860 -0.276760 0.666500 19 6 0 1.714648 -2.282764 -0.589368 20 1 0 2.410004 -2.698578 -1.325778 21 1 0 1.743537 -2.835381 0.356434 22 1 0 0.694258 -2.223089 -0.983265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092994 0.000000 3 C 1.474206 2.193811 0.000000 4 H 2.187589 2.664682 1.097449 0.000000 5 C 2.451566 3.223685 1.337854 2.141341 0.000000 6 H 2.724330 3.471668 2.143025 3.129870 1.098128 7 C 1.337330 2.136232 2.443501 3.183711 3.088319 8 H 2.148613 2.540992 3.465181 4.151126 4.129332 9 C 3.818064 4.567806 2.465112 2.744218 1.475160 10 C 2.458635 3.474482 2.851590 3.565498 3.041777 11 O 4.416444 5.154461 2.981355 2.816405 2.431257 12 O 3.367495 4.361057 3.610289 4.445727 3.359655 13 O 4.755934 5.468750 3.569911 4.032464 2.312132 14 O 3.001619 3.998395 3.079531 3.386839 3.481345 15 C 6.117820 6.852163 4.847796 5.126283 3.670364 16 H 6.374482 7.061813 4.983557 5.025442 3.995753 17 H 6.434506 7.283586 5.243228 5.564801 4.061759 18 H 6.740135 7.391011 5.537826 5.894602 4.306440 19 C 4.316378 5.357900 4.060948 4.274751 4.119896 20 H 4.951350 5.916755 4.771866 4.797491 5.024657 21 H 4.830395 5.893159 4.691489 5.093139 4.541661 22 H 4.422161 5.471573 3.796795 3.911296 3.669943 6 7 8 9 10 6 H 0.000000 7 C 3.082401 0.000000 8 H 3.996849 1.090535 0.000000 9 C 2.175116 4.417301 5.490859 0.000000 10 C 2.983340 1.488622 2.185557 4.064609 0.000000 11 O 3.303480 5.029738 6.119989 1.210401 4.607115 12 O 2.968245 2.435671 2.951839 4.235838 1.206964 13 O 2.408748 5.252742 6.265298 1.377535 4.812622 14 O 3.798227 2.322850 3.011662 4.181003 1.376288 15 C 3.831955 6.574926 7.604379 2.414069 5.970899 16 H 4.418506 6.953279 8.022467 2.564749 6.412200 17 H 4.136170 6.684871 7.689102 2.883223 5.854189 18 H 4.287665 7.236311 8.225490 3.225839 6.719735 19 C 4.424614 3.686956 4.363208 4.378369 2.419327 20 H 5.427503 4.314533 4.867169 5.245296 3.220483 21 H 4.596166 4.008197 4.563198 4.831415 2.561678 22 H 4.113631 4.089606 4.943566 3.594361 2.907763 11 12 13 14 15 11 O 0.000000 12 O 4.916865 0.000000 13 O 2.267062 4.659806 0.000000 14 O 4.354192 2.268870 5.161939 0.000000 15 C 2.698974 5.737818 1.452104 6.141818 0.000000 16 H 2.381881 6.351066 2.111290 6.386829 1.096221 17 H 3.080529 5.480958 2.063863 5.968442 1.094407 18 H 3.667381 6.402015 2.008538 7.040226 1.094980 19 C 4.357038 2.716937 5.222280 1.453553 5.908409 20 H 5.045058 3.662795 6.184042 2.011119 6.799313 21 H 4.981387 2.378642 5.434312 2.113811 6.085647 22 H 3.418651 3.146368 4.445903 2.060874 4.988280 16 17 18 19 20 16 H 0.000000 17 H 1.805774 0.000000 18 H 1.815097 1.813167 0.000000 19 C 6.138216 5.504493 6.875671 0.000000 20 H 6.915884 6.386473 7.808280 1.094861 0.000000 21 H 6.476846 5.548924 6.977829 1.095793 1.814588 22 H 5.131612 4.593007 6.004202 1.095405 1.813060 21 22 21 H 0.000000 22 H 1.808503 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4032986 0.5485902 0.4865628 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.8930304582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000082 0.000039 -0.000017 Rot= 1.000000 0.000028 0.000034 0.000017 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220885775848 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9944 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=1.57D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.24D-06 Max=3.61D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.07D-07 Max=5.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.53D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.13D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.22D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189004 -0.000095460 -0.000078181 2 1 -0.000028166 -0.000005454 -0.000011406 3 6 -0.000257482 -0.000147020 0.000093866 4 1 -0.000046533 0.000024972 0.000018829 5 6 -0.000054289 -0.000531751 0.000073153 6 1 0.000015857 -0.000092496 -0.000008221 7 6 0.000075868 0.000076728 -0.000189090 8 1 0.000007522 0.000025278 -0.000033810 9 6 -0.000305399 -0.000005829 -0.000099591 10 6 0.000433008 0.000000109 0.000068298 11 8 -0.000850359 0.000993258 -0.000367366 12 8 0.001310723 0.000009861 0.000375423 13 8 -0.000246493 -0.000415514 -0.000002450 14 8 0.000162468 -0.000111307 0.000066966 15 6 -0.000588513 0.000455699 -0.000373755 16 1 -0.000041088 0.000091355 -0.000014772 17 1 -0.000094942 0.000036022 -0.000078467 18 1 -0.000029639 0.000043728 -0.000016367 19 6 0.000558823 -0.000274752 0.000443648 20 1 0.000051108 -0.000020280 0.000040868 21 1 0.000069164 0.000000671 0.000045066 22 1 0.000047367 -0.000057818 0.000047360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310723 RMS 0.000304115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008331265 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 96 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 17.00917 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577654 1.981853 0.055495 2 1 0 1.821318 3.043981 -0.030467 3 6 0 0.333538 1.535481 -0.597091 4 1 0 0.316280 1.608614 -1.692032 5 6 0 -0.668426 0.999328 0.108931 6 1 0 -0.674561 0.966196 1.206487 7 6 0 2.362120 1.110753 0.699020 8 1 0 3.302000 1.375842 1.184600 9 6 0 -1.809455 0.319596 -0.533152 10 6 0 1.982170 -0.324353 0.807382 11 8 0 -1.916426 -0.104474 -1.661773 12 8 0 1.545414 -0.923726 1.759648 13 8 0 -2.797332 0.149068 0.411640 14 8 0 2.187242 -0.919418 -0.416520 15 6 0 -3.940685 -0.662456 0.033697 16 1 0 -4.168135 -0.552258 -1.033011 17 1 0 -3.700761 -1.701691 0.278914 18 1 0 -4.745261 -0.270666 0.664679 19 6 0 1.721015 -2.285905 -0.584391 20 1 0 2.416964 -2.701359 -1.320442 21 1 0 1.752993 -2.835804 0.362927 22 1 0 0.699973 -2.230966 -0.977190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093105 0.000000 3 C 1.474090 2.193200 0.000000 4 H 2.187287 2.661995 1.097516 0.000000 5 C 2.452160 3.224727 1.337856 2.141108 0.000000 6 H 2.725585 3.475149 2.143185 3.129837 1.098074 7 C 1.337283 2.135882 2.444472 3.185978 3.089471 8 H 2.148370 2.539979 3.465786 4.152556 4.130752 9 C 3.818653 4.566999 2.464728 2.742867 1.475213 10 C 2.459178 3.474700 2.854736 3.571921 3.043949 11 O 4.417054 5.152151 2.980828 2.814350 2.431311 12 O 3.368615 4.361576 3.615324 4.453944 3.365130 13 O 4.756726 5.468812 3.569597 4.031165 2.312318 14 O 3.001961 3.998934 3.081453 3.393873 3.480305 15 C 6.119225 6.851458 4.847453 5.124222 3.670813 16 H 6.373434 7.057732 4.981339 5.021320 3.994924 17 H 6.440503 7.287694 5.246164 5.565911 4.064413 18 H 6.739748 7.388510 5.536102 5.891093 4.306080 19 C 4.317843 5.359532 4.065495 4.285724 4.121030 20 H 4.952789 5.918426 4.776476 4.809036 5.025717 21 H 4.830639 5.893327 4.695170 5.102926 4.542689 22 H 4.425450 5.475287 3.803271 3.924359 3.672462 6 7 8 9 10 6 H 0.000000 7 C 3.082183 0.000000 8 H 3.997665 1.090612 0.000000 9 C 2.175413 4.421110 5.494843 0.000000 10 C 2.980440 1.488501 2.185157 4.072852 0.000000 11 O 3.303858 5.035482 6.125777 1.210398 4.619970 12 O 2.967505 2.435374 2.950303 4.249463 1.206986 13 O 2.409489 5.256174 6.269313 1.377538 4.819168 14 O 3.792045 2.323059 3.012389 4.185970 1.376260 15 C 3.833473 6.581206 7.611552 2.414101 5.982735 16 H 4.418837 6.957713 8.027346 2.563856 6.423802 17 H 4.139553 6.696630 7.702606 2.884803 5.871290 18 H 4.288820 7.240467 8.230414 3.225238 6.729158 19 C 4.418393 3.687200 4.363168 4.388107 2.419281 20 H 5.421611 4.314329 4.866426 5.254391 3.219758 21 H 4.589097 4.007406 4.562075 4.842576 2.560751 22 H 4.108483 4.091393 4.944992 3.605519 2.909278 11 12 13 14 15 11 O 0.000000 12 O 4.935751 0.000000 13 O 2.267006 4.671987 0.000000 14 O 4.365190 2.268848 5.164638 0.000000 15 C 2.698812 5.757122 1.452126 6.149814 0.000000 16 H 2.380345 6.370367 2.111392 6.395755 1.096241 17 H 3.082405 5.506374 2.063761 5.980315 1.094397 18 H 3.666374 6.418570 2.008639 7.046238 1.094979 19 C 4.376114 2.716779 5.228445 1.453560 5.922202 20 H 5.063457 3.661494 6.189825 2.011259 6.812528 21 H 5.002421 2.376964 5.442177 2.113917 6.103262 22 H 3.440373 3.148639 4.452477 2.060698 5.001783 16 17 18 19 20 16 H 0.000000 17 H 1.805764 0.000000 18 H 1.815081 1.813181 0.000000 19 C 6.155395 5.521075 6.887241 0.000000 20 H 6.932878 6.401863 7.819619 1.094860 0.000000 21 H 6.497922 5.571060 6.992731 1.095821 1.814570 22 H 5.149724 4.606994 6.015736 1.095370 1.813050 21 22 21 H 0.000000 22 H 1.808478 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4040742 0.5467881 0.4852370 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.7313957012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000077 0.000039 -0.000013 Rot= 1.000000 0.000028 0.000034 0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221007539475 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9944 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=1.57D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.23D-06 Max=3.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.05D-07 Max=5.24D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.53D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.14D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.22D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186718 -0.000096842 -0.000076270 2 1 -0.000027710 -0.000005649 -0.000011028 3 6 -0.000250226 -0.000147778 0.000086434 4 1 -0.000044798 0.000023289 0.000017976 5 6 -0.000057800 -0.000514696 0.000062308 6 1 0.000014572 -0.000089148 -0.000008965 7 6 0.000068187 0.000072518 -0.000180166 8 1 0.000006497 0.000024606 -0.000032204 9 6 -0.000301801 -0.000001686 -0.000102451 10 6 0.000420658 -0.000002009 0.000068701 11 8 -0.000836548 0.000981780 -0.000355524 12 8 0.001278332 0.000006913 0.000363337 13 8 -0.000240569 -0.000407202 -0.000006734 14 8 0.000162105 -0.000111265 0.000069753 15 6 -0.000570952 0.000445440 -0.000355712 16 1 -0.000040478 0.000089821 -0.000012500 17 1 -0.000091903 0.000036135 -0.000076950 18 1 -0.000027932 0.000041610 -0.000014194 19 6 0.000559048 -0.000270003 0.000434020 20 1 0.000050692 -0.000019073 0.000039176 21 1 0.000069827 0.000000438 0.000043529 22 1 0.000047515 -0.000057199 0.000047464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278332 RMS 0.000297694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008504144 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 97 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 17.18637 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575460 1.980760 0.054601 2 1 0 1.817504 3.043322 -0.031985 3 6 0 0.330735 1.533791 -0.596154 4 1 0 0.310337 1.611884 -1.690766 5 6 0 -0.669127 0.993458 0.109664 6 1 0 -0.672553 0.954072 1.206971 7 6 0 2.362908 1.111576 0.696977 8 1 0 3.303215 1.379298 1.180455 9 6 0 -1.812916 0.319755 -0.533982 10 6 0 1.987065 -0.324280 0.808016 11 8 0 -1.923699 -0.096128 -1.665276 12 8 0 1.556335 -0.923795 1.762962 13 8 0 -2.799304 0.145677 0.411723 14 8 0 2.188699 -0.920320 -0.415952 15 6 0 -3.947324 -0.657317 0.029649 16 1 0 -4.174613 -0.539898 -1.036343 17 1 0 -3.712950 -1.699198 0.268889 18 1 0 -4.749532 -0.264713 0.663130 19 6 0 1.727525 -2.289061 -0.579416 20 1 0 2.424021 -2.704036 -1.315218 21 1 0 1.762748 -2.836282 0.369369 22 1 0 0.705796 -2.238934 -0.970977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093215 0.000000 3 C 1.473976 2.192590 0.000000 4 H 2.186987 2.659346 1.097583 0.000000 5 C 2.452747 3.225730 1.337858 2.140876 0.000000 6 H 2.726831 3.478557 2.143344 3.129803 1.098019 7 C 1.337236 2.135531 2.445441 3.188208 3.090651 8 H 2.148124 2.538961 3.466388 4.153953 4.132186 9 C 3.819222 4.566154 2.464343 2.741523 1.475266 10 C 2.459728 3.474924 2.857893 3.578276 3.046224 11 O 4.417641 5.149794 2.980290 2.812271 2.431370 12 O 3.369762 4.362116 3.620394 4.462108 3.370746 13 O 4.757481 5.468833 3.569288 4.029899 2.312493 14 O 3.002290 3.999459 3.083369 3.400801 3.479366 15 C 6.120557 6.850676 4.847099 5.122184 3.671244 16 H 6.372380 7.053628 4.979168 5.017292 3.994115 17 H 6.446340 7.291635 5.248991 5.566898 4.067015 18 H 6.739287 7.385949 5.534395 5.887675 4.305697 19 C 4.319314 5.361165 4.070075 4.296614 4.122343 20 H 4.954167 5.920023 4.781013 4.820359 5.026860 21 H 4.830947 5.893541 4.698983 5.112713 4.544048 22 H 4.428763 5.479035 3.809806 3.937421 3.675127 6 7 8 9 10 6 H 0.000000 7 C 3.082032 0.000000 8 H 3.998531 1.090689 0.000000 9 C 2.175708 4.424901 5.498792 0.000000 10 C 2.977736 1.488379 2.184752 4.081126 0.000000 11 O 3.304253 5.041208 6.131532 1.210395 4.632849 12 O 2.967060 2.435080 2.948752 4.263123 1.207007 13 O 2.410185 5.259540 6.273237 1.377542 4.825684 14 O 3.786025 2.323265 3.013122 4.191019 1.376233 15 C 3.834943 6.587361 7.618560 2.414135 5.994475 16 H 4.419144 6.962108 8.032149 2.563003 6.435404 17 H 4.142928 6.708186 7.715871 2.886331 5.888228 18 H 4.289867 7.244455 8.235116 3.224655 6.738418 19 C 4.412421 3.687441 4.363119 4.398035 2.419234 20 H 5.415899 4.314112 4.865694 5.263580 3.219052 21 H 4.582472 4.006632 4.560923 4.854069 2.559860 22 H 4.103485 4.093166 4.946397 3.616872 2.910733 11 12 13 14 15 11 O 0.000000 12 O 4.954642 0.000000 13 O 2.266953 4.684144 0.000000 14 O 4.376290 2.268824 5.167356 0.000000 15 C 2.698659 5.776300 1.452147 6.157800 0.000000 16 H 2.378888 6.389621 2.111489 6.404791 1.096260 17 H 3.084193 5.531624 2.063665 5.992088 1.094387 18 H 3.665410 6.434903 2.008735 7.052184 1.094977 19 C 4.395393 2.716614 5.234738 1.453566 5.936115 20 H 5.081967 3.660236 6.195669 2.011392 6.825816 21 H 5.023754 2.375356 5.450338 2.114019 6.121128 22 H 3.462356 3.150782 4.459143 2.060533 5.015405 16 17 18 19 20 16 H 0.000000 17 H 1.805752 0.000000 18 H 1.815066 1.813195 0.000000 19 C 6.172811 5.537719 6.898854 0.000000 20 H 6.950054 6.417283 7.830966 1.094859 0.000000 21 H 6.519330 5.593418 7.007785 1.095848 1.814553 22 H 5.168113 4.621029 6.027310 1.095337 1.813042 21 22 21 H 0.000000 22 H 1.808452 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4048481 0.5449906 0.4839115 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.5694891962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000071 0.000038 -0.000010 Rot= 1.000000 0.000028 0.000033 0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221126644201 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9944 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=1.57D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.22D-06 Max=3.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.03D-07 Max=5.20D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.52D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.14D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.21D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184229 -0.000098173 -0.000074498 2 1 -0.000027239 -0.000005840 -0.000010675 3 6 -0.000242947 -0.000148504 0.000079152 4 1 -0.000043064 0.000021603 0.000017093 5 6 -0.000061330 -0.000497472 0.000052051 6 1 0.000013291 -0.000085784 -0.000009607 7 6 0.000060950 0.000068346 -0.000171541 8 1 0.000005525 0.000023934 -0.000030652 9 6 -0.000298207 0.000002519 -0.000104999 10 6 0.000408530 -0.000004054 0.000069049 11 8 -0.000822489 0.000970062 -0.000343597 12 8 0.001246033 0.000004202 0.000351502 13 8 -0.000234892 -0.000398782 -0.000010931 14 8 0.000161871 -0.000111313 0.000072411 15 6 -0.000553589 0.000434718 -0.000338294 16 1 -0.000039837 0.000088231 -0.000010279 17 1 -0.000088882 0.000036199 -0.000075449 18 1 -0.000026280 0.000039439 -0.000012145 19 6 0.000558577 -0.000265141 0.000424368 20 1 0.000050189 -0.000017903 0.000037499 21 1 0.000070399 0.000000234 0.000041989 22 1 0.000047620 -0.000056521 0.000047552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246033 RMS 0.000291292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt169 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008685846 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 98 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 17.36356 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573248 1.979625 0.053707 2 1 0 1.813671 3.042619 -0.033488 3 6 0 0.327951 1.532053 -0.595281 4 1 0 0.304494 1.614987 -1.689542 5 6 0 -0.669880 0.987662 0.110296 6 1 0 -0.670671 0.942143 1.207315 7 6 0 2.363630 1.112370 0.694987 8 1 0 3.304316 1.382738 1.176427 9 6 0 -1.816409 0.319966 -0.534857 10 6 0 1.991926 -0.324231 0.808669 11 8 0 -1.931011 -0.087696 -1.668756 12 8 0 1.567218 -0.923887 1.766245 13 8 0 -2.801273 0.142282 0.411773 14 8 0 2.190188 -0.921241 -0.415348 15 6 0 -3.953904 -0.652190 0.025713 16 1 0 -4.181155 -0.527472 -1.039477 17 1 0 -3.724992 -1.696658 0.258834 18 1 0 -4.753677 -0.258913 0.661849 19 6 0 1.734175 -2.292232 -0.574442 20 1 0 2.431168 -2.706609 -1.310110 21 1 0 1.772801 -2.836815 0.375757 22 1 0 0.711725 -2.246989 -0.964622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093326 0.000000 3 C 1.473862 2.191981 0.000000 4 H 2.186690 2.656739 1.097650 0.000000 5 C 2.453327 3.226693 1.337860 2.140645 0.000000 6 H 2.728067 3.481889 2.143500 3.129768 1.097963 7 C 1.337189 2.135180 2.446408 3.190399 3.091860 8 H 2.147876 2.537937 3.466986 4.155316 4.133637 9 C 3.819771 4.565270 2.463957 2.740184 1.475320 10 C 2.460287 3.475152 2.861063 3.584557 3.048607 11 O 4.418203 5.147389 2.979739 2.810168 2.431434 12 O 3.370935 4.362677 3.625497 4.470214 3.376507 13 O 4.758200 5.468813 3.568986 4.028669 2.312658 14 O 3.002608 3.999971 3.085280 3.407618 3.478535 15 C 6.121817 6.849820 4.846735 5.120171 3.671659 16 H 6.371321 7.049503 4.977046 5.013358 3.993326 17 H 6.452013 7.295409 5.251708 5.567757 4.069563 18 H 6.738759 7.383338 5.532711 5.884356 4.305294 19 C 4.320790 5.362796 4.074685 4.307411 4.123840 20 H 4.955483 5.921544 4.785474 4.831449 5.028090 21 H 4.831318 5.893802 4.702927 5.122492 4.545744 22 H 4.432096 5.482813 3.816393 3.950468 3.677941 6 7 8 9 10 6 H 0.000000 7 C 3.081954 0.000000 8 H 3.999450 1.090767 0.000000 9 C 2.176002 4.428673 5.502709 0.000000 10 C 2.975239 1.488257 2.184343 4.089434 0.000000 11 O 3.304664 5.046918 6.137254 1.210392 4.645753 12 O 2.966921 2.434791 2.947187 4.276818 1.207028 13 O 2.410835 5.262841 6.277072 1.377547 4.832175 14 O 3.780178 2.323468 3.013859 4.196152 1.376208 15 C 3.836366 6.593393 7.625407 2.414169 6.006120 16 H 4.419427 6.966466 8.036877 2.562189 6.447005 17 H 4.146295 6.719537 7.728896 2.887803 5.905001 18 H 4.290805 7.248281 8.239604 3.224090 6.747518 19 C 4.406713 3.687679 4.363059 4.408150 2.419186 20 H 5.410381 4.313882 4.864978 5.272863 3.218367 21 H 4.576305 4.005877 4.559741 4.865893 2.559005 22 H 4.098645 4.094922 4.947780 3.628418 2.912126 11 12 13 14 15 11 O 0.000000 12 O 4.973535 0.000000 13 O 2.266902 4.696277 0.000000 14 O 4.387494 2.268799 5.170095 0.000000 15 C 2.698513 5.795349 1.452167 6.165776 0.000000 16 H 2.377507 6.408823 2.111580 6.413937 1.096278 17 H 3.085892 5.556703 2.063576 6.003761 1.094377 18 H 3.664489 6.451015 2.008826 7.058066 1.094976 19 C 4.414871 2.716442 5.241160 1.453572 5.950140 20 H 5.100582 3.659025 6.201571 2.011519 6.839167 21 H 5.045386 2.373819 5.458797 2.114115 6.139241 22 H 3.484595 3.152793 4.465897 2.060378 5.029140 16 17 18 19 20 16 H 0.000000 17 H 1.805739 0.000000 18 H 1.815053 1.813208 0.000000 19 C 6.190457 5.554418 6.910501 0.000000 20 H 6.967402 6.432720 7.842311 1.094858 0.000000 21 H 6.541066 5.615992 7.022987 1.095875 1.814538 22 H 5.186773 4.635102 6.038914 1.095304 1.813034 21 22 21 H 0.000000 22 H 1.808423 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4056207 0.5431973 0.4825862 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.4073005933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000065 0.000037 -0.000006 Rot= 1.000000 0.000028 0.000032 0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221243100754 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9944 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=1.57D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.22D-06 Max=3.57D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.01D-07 Max=5.17D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.52D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.14D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.21D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181543 -0.000099445 -0.000072860 2 1 -0.000026752 -0.000006026 -0.000010347 3 6 -0.000235651 -0.000149172 0.000072023 4 1 -0.000041338 0.000019917 0.000016186 5 6 -0.000064857 -0.000480120 0.000042380 6 1 0.000012019 -0.000082413 -0.000010152 7 6 0.000054129 0.000064223 -0.000163212 8 1 0.000004605 0.000023261 -0.000029151 9 6 -0.000294605 0.000006772 -0.000107232 10 6 0.000396617 -0.000006034 0.000069338 11 8 -0.000808190 0.000958092 -0.000331598 12 8 0.001213840 0.000001722 0.000339913 13 8 -0.000229438 -0.000390266 -0.000015037 14 8 0.000161720 -0.000111432 0.000074926 15 6 -0.000536430 0.000423570 -0.000321503 16 1 -0.000039167 0.000086587 -0.000008107 17 1 -0.000085883 0.000036220 -0.000073963 18 1 -0.000024681 0.000037222 -0.000010221 19 6 0.000557435 -0.000260182 0.000414711 20 1 0.000049601 -0.000016773 0.000035837 21 1 0.000070882 0.000000063 0.000040443 22 1 0.000047686 -0.000055788 0.000047626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213840 RMS 0.000284912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008878959 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 99 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 17.54075 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.571018 1.978448 0.052811 2 1 0 1.809820 3.041872 -0.034980 3 6 0 0.325187 1.530265 -0.594471 4 1 0 0.298756 1.617915 -1.688365 5 6 0 -0.670689 0.981946 0.110829 6 1 0 -0.668921 0.930421 1.207524 7 6 0 2.364287 1.113134 0.693050 8 1 0 3.305306 1.386160 1.172514 9 6 0 -1.819936 0.320232 -0.535774 10 6 0 1.996755 -0.324205 0.809341 11 8 0 -1.938363 -0.079176 -1.672210 12 8 0 1.578062 -0.924003 1.769500 13 8 0 -2.803240 0.138883 0.411791 14 8 0 2.191710 -0.922183 -0.414708 15 6 0 -3.960427 -0.647080 0.021887 16 1 0 -4.187757 -0.514983 -1.042413 17 1 0 -3.736881 -1.694077 0.248746 18 1 0 -4.757698 -0.253282 0.660834 19 6 0 1.740963 -2.295415 -0.569471 20 1 0 2.438395 -2.709079 -1.305123 21 1 0 1.783155 -2.837402 0.382091 22 1 0 0.717759 -2.255126 -0.958122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093437 0.000000 3 C 1.473748 2.191374 0.000000 4 H 2.186395 2.654175 1.097718 0.000000 5 C 2.453902 3.227613 1.337861 2.140416 0.000000 6 H 2.729294 3.485140 2.143654 3.129732 1.097907 7 C 1.337142 2.134828 2.447373 3.192547 3.093101 8 H 2.147626 2.536908 3.467580 4.156643 4.135106 9 C 3.820298 4.564346 2.463571 2.738851 1.475374 10 C 2.460853 3.475384 2.864243 3.590761 3.051100 11 O 4.418740 5.144933 2.979175 2.808039 2.431502 12 O 3.372134 4.363258 3.630631 4.478258 3.382412 13 O 4.758886 5.468755 3.568693 4.027477 2.312813 14 O 3.002914 4.000470 3.087187 3.414319 3.477819 15 C 6.123008 6.848895 4.846362 5.118184 3.672058 16 H 6.370259 7.045358 4.974973 5.009522 3.992559 17 H 6.457524 7.299014 5.254312 5.568488 4.072057 18 H 6.738171 7.380684 5.531054 5.881143 4.304873 19 C 4.322270 5.364425 4.079323 4.318106 4.125526 20 H 4.956736 5.922989 4.789855 4.842294 5.029412 21 H 4.831753 5.894109 4.707001 5.132258 4.547785 22 H 4.435446 5.486618 3.823027 3.963491 3.680907 6 7 8 9 10 6 H 0.000000 7 C 3.081951 0.000000 8 H 4.000426 1.090846 0.000000 9 C 2.176294 4.432429 5.506592 0.000000 10 C 2.972956 1.488136 2.183929 4.097776 0.000000 11 O 3.305093 5.052609 6.142942 1.210388 4.658679 12 O 2.967092 2.434506 2.945609 4.290547 1.207048 13 O 2.411440 5.266081 6.280823 1.377553 4.838642 14 O 3.774518 2.323667 3.014601 4.201376 1.376183 15 C 3.837741 6.599305 7.632096 2.414204 6.017670 16 H 4.419685 6.970788 8.041532 2.561414 6.458605 17 H 4.149653 6.730683 7.741680 2.889219 5.921605 18 H 4.291634 7.251952 8.243884 3.223544 6.756458 19 C 4.401280 3.687913 4.362989 4.418455 2.419136 20 H 5.405069 4.313641 4.864278 5.282235 3.217705 21 H 4.570613 4.005140 4.558529 4.878052 2.558188 22 H 4.093973 4.096658 4.949139 3.640157 2.913454 11 12 13 14 15 11 O 0.000000 12 O 4.992428 0.000000 13 O 2.266853 4.708387 0.000000 14 O 4.398804 2.268772 5.172861 0.000000 15 C 2.698374 5.814266 1.452186 6.173741 0.000000 16 H 2.376204 6.427971 2.111667 6.423194 1.096295 17 H 3.087498 5.581606 2.063494 6.015329 1.094367 18 H 3.663613 6.466905 2.008911 7.063886 1.094976 19 C 4.434545 2.716264 5.247710 1.453578 5.964273 20 H 5.119292 3.657864 6.207529 2.011638 6.852570 21 H 5.067312 2.372354 5.467556 2.114206 6.157596 22 H 3.507087 3.154668 4.472736 2.060235 5.042980 16 17 18 19 20 16 H 0.000000 17 H 1.805725 0.000000 18 H 1.815041 1.813222 0.000000 19 C 6.208327 5.571163 6.922178 0.000000 20 H 6.984910 6.448161 7.853642 1.094858 0.000000 21 H 6.563126 5.638774 7.038333 1.095901 1.814523 22 H 5.205697 4.649207 6.050539 1.095272 1.813029 21 22 21 H 0.000000 22 H 1.808393 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063924 0.5414084 0.4812611 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.2448219067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000060 0.000035 -0.000002 Rot= 1.000000 0.000028 0.000031 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221356920761 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9944 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=1.57D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.21D-06 Max=3.55D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.99D-07 Max=5.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.52D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.14D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.20D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178673 -0.000100644 -0.000071355 2 1 -0.000026251 -0.000006206 -0.000010044 3 6 -0.000228354 -0.000149765 0.000065058 4 1 -0.000039619 0.000018244 0.000015256 5 6 -0.000068357 -0.000462673 0.000033292 6 1 0.000010759 -0.000079042 -0.000010602 7 6 0.000047716 0.000060152 -0.000155178 8 1 0.000003737 0.000022588 -0.000027702 9 6 -0.000290971 0.000011043 -0.000109184 10 6 0.000384911 -0.000007945 0.000069557 11 8 -0.000793658 0.000945873 -0.000319527 12 8 0.001181765 -0.000000544 0.000328573 13 8 -0.000224192 -0.000381657 -0.000019028 14 8 0.000161617 -0.000111605 0.000077288 15 6 -0.000519489 0.000412033 -0.000305338 16 1 -0.000038469 0.000084893 -0.000005984 17 1 -0.000082907 0.000036200 -0.000072497 18 1 -0.000023133 0.000034963 -0.000008422 19 6 0.000555642 -0.000255141 0.000405064 20 1 0.000048929 -0.000015685 0.000034196 21 1 0.000071278 -0.000000076 0.000038891 22 1 0.000047718 -0.000055007 0.000047687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181765 RMS 0.000278553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009085664 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 100 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 17.71794 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.568772 1.977227 0.051912 2 1 0 1.805955 3.041079 -0.036463 3 6 0 0.322445 1.528426 -0.593726 4 1 0 0.293127 1.620663 -1.687237 5 6 0 -0.671556 0.976313 0.111264 6 1 0 -0.667308 0.918918 1.207604 7 6 0 2.364882 1.113868 0.691165 8 1 0 3.306187 1.389563 1.168716 9 6 0 -1.823498 0.320556 -0.536731 10 6 0 2.001552 -0.324204 0.810031 11 8 0 -1.945753 -0.070568 -1.675638 12 8 0 1.588864 -0.924141 1.772725 13 8 0 -2.805209 0.135481 0.411775 14 8 0 2.193267 -0.923147 -0.414030 15 6 0 -3.966890 -0.641995 0.018170 16 1 0 -4.194418 -0.502437 -1.045152 17 1 0 -3.748612 -1.691459 0.238621 18 1 0 -4.761597 -0.247832 0.660080 19 6 0 1.747886 -2.298611 -0.564502 20 1 0 2.445697 -2.711446 -1.300260 21 1 0 1.793808 -2.838042 0.388367 22 1 0 0.723894 -2.263341 -0.951473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093548 0.000000 3 C 1.473636 2.190768 0.000000 4 H 2.186104 2.651657 1.097786 0.000000 5 C 2.454469 3.228489 1.337863 2.140188 0.000000 6 H 2.730511 3.488309 2.143805 3.129694 1.097849 7 C 1.337095 2.134476 2.448337 3.194653 3.094376 8 H 2.147373 2.535875 3.468170 4.157933 4.136595 9 C 3.820806 4.563381 2.463183 2.737526 1.475428 10 C 2.461427 3.475621 2.867433 3.596884 3.053707 11 O 4.419251 5.142426 2.978596 2.805883 2.431575 12 O 3.373356 4.363858 3.635793 4.486234 3.388462 13 O 4.759542 5.468660 3.568409 4.026326 2.312959 14 O 3.003209 4.000957 3.089089 3.420900 3.477225 15 C 6.124134 6.847902 4.845982 5.116227 3.672440 16 H 6.369195 7.041196 4.972951 5.005786 3.991812 17 H 6.462870 7.302451 5.256802 5.569087 4.074494 18 H 6.737531 7.377997 5.529431 5.878044 4.304436 19 C 4.323753 5.366050 4.083986 4.328691 4.127407 20 H 4.957925 5.924357 4.794153 4.852883 5.030829 21 H 4.832251 5.894463 4.711205 5.142005 4.550177 22 H 4.438808 5.490444 3.829705 3.976480 3.684027 6 7 8 9 10 6 H 0.000000 7 C 3.082027 0.000000 8 H 4.001460 1.090926 0.000000 9 C 2.176584 4.436170 5.510445 0.000000 10 C 2.970897 1.488014 2.183512 4.106153 0.000000 11 O 3.305538 5.058282 6.148594 1.210385 4.671627 12 O 2.967581 2.434225 2.944019 4.304309 1.207069 13 O 2.411999 5.269263 6.284492 1.377560 4.845087 14 O 3.769057 2.323863 3.015345 4.206692 1.376160 15 C 3.839068 6.605098 7.638628 2.414238 6.029124 16 H 4.419917 6.975074 8.046115 2.560678 6.470203 17 H 4.153002 6.741621 7.754222 2.890577 5.938037 18 H 4.292353 7.255473 8.247964 3.223018 6.765242 19 C 4.396136 3.688142 4.362909 4.428949 2.419085 20 H 5.399974 4.313390 4.863596 5.291696 3.217067 21 H 4.565412 4.004422 4.557288 4.890547 2.557409 22 H 4.089478 4.098371 4.950470 3.652087 2.914715 11 12 13 14 15 11 O 0.000000 12 O 5.011318 0.000000 13 O 2.266806 4.720473 0.000000 14 O 4.410219 2.268745 5.175655 0.000000 15 C 2.698242 5.833050 1.452204 6.181697 0.000000 16 H 2.374978 6.447063 2.111748 6.432561 1.096312 17 H 3.089009 5.606327 2.063420 6.026789 1.094358 18 H 3.662783 6.482571 2.008990 7.069646 1.094975 19 C 4.454410 2.716079 5.254388 1.453584 5.978507 20 H 5.138091 3.656756 6.213540 2.011750 6.866015 21 H 5.089533 2.370963 5.476618 2.114292 6.176189 22 H 3.529828 3.156404 4.479661 2.060103 5.056919 16 17 18 19 20 16 H 0.000000 17 H 1.805711 0.000000 18 H 1.815029 1.813236 0.000000 19 C 6.226415 5.587945 6.933878 0.000000 20 H 7.002567 6.463590 7.864949 1.094858 0.000000 21 H 6.585506 5.661757 7.053818 1.095926 1.814510 22 H 5.224879 4.663334 6.062177 1.095240 1.813024 21 22 21 H 0.000000 22 H 1.808361 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4071635 0.5396239 0.4799360 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0820468238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000054 0.000034 0.000001 Rot= 1.000000 0.000029 0.000030 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221468116760 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9944 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=1.57D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=3.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.97D-07 Max=5.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.51D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.14D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.19D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175628 -0.000101765 -0.000069969 2 1 -0.000025735 -0.000006380 -0.000009763 3 6 -0.000221062 -0.000150269 0.000058261 4 1 -0.000037915 0.000016590 0.000014308 5 6 -0.000071813 -0.000445170 0.000024775 6 1 0.000009516 -0.000075679 -0.000010963 7 6 0.000041697 0.000056147 -0.000147444 8 1 0.000002918 0.000021915 -0.000026305 9 6 -0.000287300 0.000015326 -0.000110839 10 6 0.000373394 -0.000009792 0.000069703 11 8 -0.000778897 0.000933391 -0.000307409 12 8 0.001149826 -0.000002603 0.000317476 13 8 -0.000219128 -0.000372964 -0.000022901 14 8 0.000161531 -0.000111817 0.000079489 15 6 -0.000502771 0.000400140 -0.000289800 16 1 -0.000037745 0.000083152 -0.000003909 17 1 -0.000079960 0.000036144 -0.000071051 18 1 -0.000021633 0.000032668 -0.000006744 19 6 0.000553218 -0.000250035 0.000395440 20 1 0.000048180 -0.000014636 0.000032577 21 1 0.000071590 -0.000000182 0.000037333 22 1 0.000047717 -0.000054180 0.000047735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149826 RMS 0.000272217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009308144 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 101 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 17.89513 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.566513 1.975962 0.051009 2 1 0 1.802075 3.040241 -0.037940 3 6 0 0.319726 1.526534 -0.593048 4 1 0 0.287611 1.623221 -1.686164 5 6 0 -0.672481 0.970771 0.111604 6 1 0 -0.665835 0.907645 1.207559 7 6 0 2.365416 1.114569 0.689330 8 1 0 3.306962 1.392947 1.165031 9 6 0 -1.827096 0.320940 -0.537727 10 6 0 2.006317 -0.324227 0.810741 11 8 0 -1.953180 -0.061870 -1.679035 12 8 0 1.599623 -0.924300 1.775922 13 8 0 -2.807179 0.132078 0.411724 14 8 0 2.194861 -0.924134 -0.413317 15 6 0 -3.973293 -0.636939 0.014560 16 1 0 -4.201138 -0.489837 -1.047694 17 1 0 -3.760179 -1.688808 0.228456 18 1 0 -4.765376 -0.242577 0.659583 19 6 0 1.754943 -2.301819 -0.559537 20 1 0 2.453066 -2.713713 -1.295527 21 1 0 1.804763 -2.838733 0.394585 22 1 0 0.730129 -2.271631 -0.944671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093660 0.000000 3 C 1.473524 2.190163 0.000000 4 H 2.185815 2.649187 1.097854 0.000000 5 C 2.455030 3.229318 1.337864 2.139962 0.000000 6 H 2.731719 3.491391 2.143954 3.129655 1.097792 7 C 1.337048 2.134124 2.449297 3.196713 3.095685 8 H 2.147118 2.534837 3.468756 4.159185 4.138104 9 C 3.821294 4.562375 2.462795 2.736207 1.475482 10 C 2.462009 3.475862 2.870632 3.602920 3.056431 11 O 4.419734 5.139866 2.978002 2.803698 2.431651 12 O 3.374602 4.364477 3.640981 4.494138 3.394659 13 O 4.760169 5.468531 3.568138 4.025217 2.313096 14 O 3.003494 4.001432 3.090989 3.427355 3.476760 15 C 6.125196 6.846845 4.845597 5.114302 3.672807 16 H 6.368132 7.037018 4.970982 5.002152 3.991086 17 H 6.468050 7.305720 5.259175 5.569552 4.076873 18 H 6.736846 7.375286 5.527847 5.875066 4.303984 19 C 4.325237 5.367670 4.088674 4.339157 4.129487 20 H 4.959050 5.925647 4.798365 4.863207 5.032344 21 H 4.832814 5.894863 4.715539 5.151727 4.552926 22 H 4.442180 5.494289 3.836422 3.989425 3.687303 6 7 8 9 10 6 H 0.000000 7 C 3.082185 0.000000 8 H 4.002554 1.091006 0.000000 9 C 2.176873 4.439896 5.514266 0.000000 10 C 2.969068 1.487894 2.183091 4.114567 0.000000 11 O 3.306001 5.063935 6.154210 1.210382 4.684595 12 O 2.968393 2.433949 2.942418 4.318101 1.207088 13 O 2.412512 5.272390 6.288083 1.377567 4.851512 14 O 3.763806 2.324055 3.016093 4.212105 1.376137 15 C 3.840347 6.610774 7.645007 2.414273 6.040483 16 H 4.420123 6.979327 8.050627 2.559981 6.481798 17 H 4.156342 6.752351 7.766523 2.891874 5.954294 18 H 4.292962 7.258852 8.251851 3.222514 6.773871 19 C 4.391292 3.688367 4.362819 4.439633 2.419033 20 H 5.395110 4.313129 4.862935 5.301241 3.216456 21 H 4.560715 4.003724 4.556018 4.903380 2.556668 22 H 4.085169 4.100058 4.951772 3.664209 2.915906 11 12 13 14 15 11 O 0.000000 12 O 5.030201 0.000000 13 O 2.266761 4.732534 0.000000 14 O 4.421740 2.268716 5.178483 0.000000 15 C 2.698115 5.851698 1.452222 6.189644 0.000000 16 H 2.373829 6.466096 2.111824 6.442038 1.096328 17 H 3.090420 5.630862 2.063352 6.038138 1.094348 18 H 3.661999 6.498013 2.009063 7.075347 1.094975 19 C 4.474463 2.715889 5.261194 1.453590 5.992838 20 H 5.156971 3.655703 6.219599 2.011854 6.879492 21 H 5.112044 2.369647 5.485984 2.114372 6.195018 22 H 3.552813 3.157997 4.486667 2.059982 5.070949 16 17 18 19 20 16 H 0.000000 17 H 1.805695 0.000000 18 H 1.815020 1.813250 0.000000 19 C 6.244716 5.604756 6.945595 0.000000 20 H 7.020361 6.478994 7.876221 1.094858 0.000000 21 H 6.608202 5.684937 7.069439 1.095951 1.814499 22 H 5.244312 4.677476 6.073818 1.095209 1.813021 21 22 21 H 0.000000 22 H 1.808327 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4079344 0.5378436 0.4786109 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.9189711795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000048 0.000032 0.000004 Rot= 1.000000 0.000029 0.000029 0.000012 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) = -0.221576702218 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9944 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=1.58D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.95D-07 Max=5.07D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.51D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.19D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172413 -0.000102796 -0.000068702 2 1 -0.000025204 -0.000006546 -0.000009504 3 6 -0.000213792 -0.000150659 0.000051644 4 1 -0.000036226 0.000014957 0.000013348 5 6 -0.000075198 -0.000427647 0.000016826 6 1 0.000008295 -0.000072333 -0.000011237 7 6 0.000036052 0.000052206 -0.000140003 8 1 0.000002149 0.000021242 -0.000024959 9 6 -0.000283584 0.000019598 -0.000112205 10 6 0.000362067 -0.000011566 0.000069772 11 8 -0.000763920 0.000920639 -0.000295264 12 8 0.001118036 -0.000004465 0.000306616 13 8 -0.000214228 -0.000364198 -0.000026645 14 8 0.000161434 -0.000112058 0.000081519 15 6 -0.000486283 0.000387932 -0.000274884 16 1 -0.000036997 0.000081367 -0.000001880 17 1 -0.000077042 0.000036057 -0.000069628 18 1 -0.000020181 0.000030343 -0.000005191 19 6 0.000550181 -0.000244876 0.000385851 20 1 0.000047352 -0.000013628 0.000030985 21 1 0.000071820 -0.000000255 0.000035769 22 1 0.000047686 -0.000053313 0.000047771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001118036 RMS 0.000265906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009548306 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 102 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 18.07232 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.564242 1.974651 0.050099 2 1 0 1.798185 3.039355 -0.039413 3 6 0 0.317030 1.524589 -0.592436 4 1 0 0.282211 1.625584 -1.685149 5 6 0 -0.673467 0.965324 0.111852 6 1 0 -0.664507 0.896612 1.207396 7 6 0 2.365892 1.115238 0.687545 8 1 0 3.307633 1.396310 1.161457 9 6 0 -1.830729 0.321386 -0.538761 10 6 0 2.011050 -0.324275 0.811469 11 8 0 -1.960642 -0.053083 -1.682401 12 8 0 1.610337 -0.924480 1.779090 13 8 0 -2.809154 0.128674 0.411640 14 8 0 2.196493 -0.925146 -0.412566 15 6 0 -3.979635 -0.631919 0.011054 16 1 0 -4.207915 -0.477188 -1.050037 17 1 0 -3.771578 -1.686130 0.218246 18 1 0 -4.769037 -0.237532 0.659341 19 6 0 1.762131 -2.305037 -0.554576 20 1 0 2.460492 -2.715880 -1.290928 21 1 0 1.816020 -2.839474 0.400742 22 1 0 0.736462 -2.279993 -0.937710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093771 0.000000 3 C 1.473413 2.189559 0.000000 4 H 2.185528 2.646766 1.097922 0.000000 5 C 2.455585 3.230101 1.337866 2.139738 0.000000 6 H 2.732915 3.494386 2.144100 3.129615 1.097733 7 C 1.337001 2.133772 2.450256 3.198727 3.097031 8 H 2.146860 2.533795 3.469337 4.160397 4.139635 9 C 3.821762 4.561328 2.462407 2.734895 1.475536 10 C 2.462597 3.476106 2.873839 3.608868 3.059274 11 O 4.420188 5.137252 2.977392 2.801485 2.431731 12 O 3.375870 4.365115 3.646193 4.501966 3.401001 13 O 4.760770 5.468370 3.567880 4.024151 2.313225 14 O 3.003768 4.001894 3.092885 3.433681 3.476430 15 C 6.126198 6.845728 4.845209 5.112411 3.673158 16 H 6.367072 7.032828 4.969068 4.998624 3.990382 17 H 6.473064 7.308820 5.261429 5.569880 4.079193 18 H 6.736122 7.372560 5.526309 5.872217 4.303521 19 C 4.326723 5.369285 4.093384 4.349499 4.131771 20 H 4.960111 5.926860 4.802489 4.873257 5.033960 21 H 4.833441 5.895310 4.720003 5.161420 4.556039 22 H 4.445558 5.498150 3.843174 4.002318 3.690741 6 7 8 9 10 6 H 0.000000 7 C 3.082428 0.000000 8 H 4.003711 1.091087 0.000000 9 C 2.177159 4.443608 5.518058 0.000000 10 C 2.967478 1.487773 2.182666 4.123016 0.000000 11 O 3.306480 5.069567 6.159788 1.210378 4.697581 12 O 2.969533 2.433677 2.940807 4.331923 1.207107 13 O 2.412978 5.275464 6.291598 1.377575 4.857920 14 O 3.758777 2.324243 3.016842 4.217616 1.376116 15 C 3.841577 6.616336 7.651236 2.414308 6.051744 16 H 4.420302 6.983548 8.055070 2.559323 6.493389 17 H 4.159671 6.762872 7.778580 2.893108 5.970372 18 H 4.293461 7.262092 8.255553 3.222032 6.782347 19 C 4.386762 3.688588 4.362719 4.450505 2.418979 20 H 5.390486 4.312861 4.862298 5.310868 3.215874 21 H 4.556539 4.003045 4.554718 4.916552 2.555966 22 H 4.081056 4.101718 4.953042 3.676521 2.917025 11 12 13 14 15 11 O 0.000000 12 O 5.049074 0.000000 13 O 2.266718 4.744571 0.000000 14 O 4.433368 2.268686 5.181347 0.000000 15 C 2.697994 5.870207 1.452239 6.197580 0.000000 16 H 2.372758 6.485067 2.111895 6.451626 1.096343 17 H 3.091729 5.655206 2.063293 6.049371 1.094339 18 H 3.661264 6.513229 2.009130 7.080989 1.094976 19 C 4.494700 2.715692 5.268128 1.453595 6.007257 20 H 5.175922 3.654708 6.225704 2.011950 6.892988 21 H 5.134845 2.368407 5.495658 2.114446 6.214079 22 H 3.576041 3.159443 4.493753 2.059874 5.085064 16 17 18 19 20 16 H 0.000000 17 H 1.805678 0.000000 18 H 1.815011 1.813264 0.000000 19 C 6.263223 5.621586 6.957321 0.000000 20 H 7.038283 6.494358 7.887448 1.094858 0.000000 21 H 6.631210 5.708306 7.085192 1.095974 1.814488 22 H 5.263990 4.691623 6.085453 1.095178 1.813019 21 22 21 H 0.000000 22 H 1.808291 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4087052 0.5360678 0.4772858 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.7555932307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000043 0.000031 0.000007 Rot= 1.000000 0.000029 0.000029 0.000011 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) = -0.221682691546 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9944 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=1.58D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.19D-06 Max=3.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.93D-07 Max=5.03D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.51D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.18D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169045 -0.000103725 -0.000067539 2 1 -0.000024660 -0.000006703 -0.000009264 3 6 -0.000206556 -0.000150926 0.000045216 4 1 -0.000034557 0.000013354 0.000012379 5 6 -0.000078489 -0.000410136 0.000009434 6 1 0.000007099 -0.000069010 -0.000011429 7 6 0.000030773 0.000048329 -0.000132861 8 1 0.000001426 0.000020569 -0.000023666 9 6 -0.000279817 0.000023844 -0.000113287 10 6 0.000350923 -0.000013266 0.000069760 11 8 -0.000748735 0.000907611 -0.000283106 12 8 0.001086409 -0.000006135 0.000295993 13 8 -0.000209472 -0.000355368 -0.000030258 14 8 0.000161300 -0.000112317 0.000083372 15 6 -0.000470035 0.000375443 -0.000260589 16 1 -0.000036227 0.000079541 0.000000106 17 1 -0.000074159 0.000035941 -0.000068229 18 1 -0.000018772 0.000027992 -0.000003759 19 6 0.000546548 -0.000239673 0.000376308 20 1 0.000046450 -0.000012662 0.000029423 21 1 0.000071969 -0.000000293 0.000034199 22 1 0.000047628 -0.000052410 0.000047796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086409 RMS 0.000259621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009808726 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 103 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 18.24951 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.561960 1.973296 0.049181 2 1 0 1.794285 3.038421 -0.040886 3 6 0 0.314358 1.522591 -0.591892 4 1 0 0.276931 1.627747 -1.684195 5 6 0 -0.674516 0.959977 0.112011 6 1 0 -0.663328 0.885831 1.207121 7 6 0 2.366310 1.115874 0.685808 8 1 0 3.308203 1.399650 1.157991 9 6 0 -1.834399 0.321898 -0.539830 10 6 0 2.015750 -0.324348 0.812215 11 8 0 -1.968139 -0.044205 -1.685731 12 8 0 1.621004 -0.924679 1.782231 13 8 0 -2.811133 0.125271 0.411520 14 8 0 2.198165 -0.926183 -0.411779 15 6 0 -3.985914 -0.626940 0.007650 16 1 0 -4.214747 -0.464493 -1.052183 17 1 0 -3.782802 -1.683429 0.207987 18 1 0 -4.772582 -0.232710 0.659347 19 6 0 1.769448 -2.308267 -0.549619 20 1 0 2.467969 -2.717949 -1.286466 21 1 0 1.827580 -2.840264 0.406837 22 1 0 0.742891 -2.288424 -0.930586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093883 0.000000 3 C 1.473302 2.188957 0.000000 4 H 2.185245 2.644396 1.097991 0.000000 5 C 2.456133 3.230834 1.337867 2.139515 0.000000 6 H 2.734101 3.497289 2.144244 3.129574 1.097674 7 C 1.336953 2.133420 2.451212 3.200692 3.098414 8 H 2.146600 2.532750 3.469915 4.161569 4.141188 9 C 3.822211 4.560240 2.462018 2.733592 1.475591 10 C 2.463192 3.476355 2.877053 3.614724 3.062239 11 O 4.420614 5.134582 2.976765 2.799243 2.431814 12 O 3.377159 4.365770 3.651426 4.509714 3.407488 13 O 4.761347 5.468180 3.567637 4.023132 2.313346 14 O 3.004034 4.002345 3.094780 3.439875 3.476241 15 C 6.127141 6.844555 4.844820 5.110558 3.673493 16 H 6.366016 7.028626 4.967209 4.995205 3.989698 17 H 6.477911 7.311751 5.263563 5.570069 4.081451 18 H 6.735368 7.369828 5.524820 5.869503 4.303048 19 C 4.328209 5.370894 4.098115 4.359710 4.134263 20 H 4.961107 5.927994 4.806522 4.883022 5.035681 21 H 4.834132 5.895804 4.724596 5.171079 4.559522 22 H 4.448941 5.502025 3.849960 4.015151 3.694341 6 7 8 9 10 6 H 0.000000 7 C 3.082757 0.000000 8 H 4.004932 1.091168 0.000000 9 C 2.177444 4.447307 5.521820 0.000000 10 C 2.966133 1.487653 2.182238 4.131502 0.000000 11 O 3.306976 5.075177 6.165327 1.210375 4.710583 12 O 2.971005 2.433410 2.939187 4.345772 1.207126 13 O 2.413400 5.278489 6.295040 1.377584 4.864311 14 O 3.753981 2.324428 3.017592 4.223230 1.376097 15 C 3.842757 6.621786 7.657316 2.414342 6.062909 16 H 4.420453 6.987737 8.059446 2.558705 6.504976 17 H 4.162989 6.773181 7.790393 2.894278 5.986268 18 H 4.293851 7.265201 8.259075 3.221574 6.790671 19 C 4.382555 3.688803 4.362607 4.461566 2.418923 20 H 5.386114 4.312586 4.861685 5.320574 3.215321 21 H 4.552896 4.002385 4.553388 4.930065 2.555303 22 H 4.077148 4.103348 4.954278 3.689023 2.918068 11 12 13 14 15 11 O 0.000000 12 O 5.067933 0.000000 13 O 2.266677 4.756583 0.000000 14 O 4.445101 2.268656 5.184249 0.000000 15 C 2.697876 5.888575 1.452255 6.205506 0.000000 16 H 2.371765 6.503973 2.111961 6.461324 1.096357 17 H 3.092932 5.679354 2.063241 6.060486 1.094330 18 H 3.660577 6.528218 2.009191 7.086573 1.094976 19 C 4.515117 2.715488 5.275189 1.453600 6.021761 20 H 5.194937 3.653775 6.231851 2.012038 6.906494 21 H 5.157933 2.367245 5.505641 2.114515 6.233368 22 H 3.599507 3.160737 4.500917 2.059778 5.099256 16 17 18 19 20 16 H 0.000000 17 H 1.805661 0.000000 18 H 1.815004 1.813278 0.000000 19 C 6.281931 5.638427 6.969052 0.000000 20 H 7.056319 6.509666 7.898618 1.094858 0.000000 21 H 6.654528 5.731858 7.101073 1.095997 1.814480 22 H 5.283908 4.705768 6.097071 1.095148 1.813019 21 22 21 H 0.000000 22 H 1.808253 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4094761 0.5342964 0.4759606 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.5919134846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000037 0.000029 0.000010 Rot= 1.000000 0.000029 0.000028 0.000011 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) = -0.221786100061 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9944 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=1.58D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.18D-06 Max=3.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.91D-07 Max=5.00D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.51D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.17D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165529 -0.000104549 -0.000066476 2 1 -0.000024104 -0.000006852 -0.000009043 3 6 -0.000199363 -0.000151051 0.000038986 4 1 -0.000032911 0.000011785 0.000011406 5 6 -0.000081669 -0.000392675 0.000002591 6 1 0.000005932 -0.000065718 -0.000011544 7 6 0.000025848 0.000044529 -0.000126013 8 1 0.000000749 0.000019897 -0.000022423 9 6 -0.000275990 0.000028047 -0.000114089 10 6 0.000339955 -0.000014894 0.000069662 11 8 -0.000733353 0.000894301 -0.000270958 12 8 0.001054961 -0.000007620 0.000285599 13 8 -0.000204840 -0.000346482 -0.000033727 14 8 0.000161108 -0.000112581 0.000085044 15 6 -0.000454033 0.000362710 -0.000246908 16 1 -0.000035436 0.000077677 0.000002048 17 1 -0.000071312 0.000035804 -0.000066856 18 1 -0.000017406 0.000025621 -0.000002450 19 6 0.000542335 -0.000234443 0.000366823 20 1 0.000045475 -0.000011735 0.000027893 21 1 0.000072039 -0.000000297 0.000032622 22 1 0.000047545 -0.000051472 0.000047812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054961 RMS 0.000253363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.010092203 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 104 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 18.42670 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559670 1.971894 0.048254 2 1 0 1.790378 3.037439 -0.042360 3 6 0 0.311713 1.520539 -0.591417 4 1 0 0.271775 1.629703 -1.683307 5 6 0 -0.675629 0.954735 0.112083 6 1 0 -0.662301 0.875310 1.206739 7 6 0 2.366672 1.116476 0.684117 8 1 0 3.308674 1.402966 1.154633 9 6 0 -1.838105 0.322478 -0.540933 10 6 0 2.020419 -0.324446 0.812980 11 8 0 -1.975668 -0.035236 -1.689025 12 8 0 1.631621 -0.924896 1.785344 13 8 0 -2.813119 0.121869 0.411364 14 8 0 2.199876 -0.927247 -0.410956 15 6 0 -3.992130 -0.622010 0.004345 16 1 0 -4.221633 -0.451756 -1.054131 17 1 0 -3.793846 -1.680711 0.197673 18 1 0 -4.776013 -0.228127 0.659599 19 6 0 1.776891 -2.311506 -0.544666 20 1 0 2.475487 -2.719921 -1.282147 21 1 0 1.839446 -2.841102 0.412869 22 1 0 0.749412 -2.296921 -0.923293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093994 0.000000 3 C 1.473193 2.188356 0.000000 4 H 2.184965 2.642080 1.098060 0.000000 5 C 2.456674 3.231517 1.337868 2.139294 0.000000 6 H 2.735276 3.500098 2.144385 3.129532 1.097614 7 C 1.336905 2.133069 2.452165 3.202608 3.099836 8 H 2.146338 2.531702 3.470488 4.162700 4.142764 9 C 3.822641 4.559109 2.461628 2.732297 1.475645 10 C 2.463793 3.476607 2.880274 3.620484 3.065329 11 O 4.421010 5.131856 2.976121 2.796972 2.431900 12 O 3.378469 4.366441 3.656680 4.517378 3.414121 13 O 4.761903 5.467961 3.567411 4.022161 2.313460 14 O 3.004290 4.002785 3.096673 3.445932 3.476199 15 C 6.128029 6.843329 4.844431 5.108744 3.673814 16 H 6.364966 7.024417 4.965408 4.991898 3.989036 17 H 6.482590 7.314514 5.265574 5.570116 4.083647 18 H 6.734590 7.367100 5.523389 5.866932 4.302567 19 C 4.329694 5.372495 4.102865 4.369783 4.136968 20 H 4.962037 5.929050 4.810460 4.892495 5.037510 21 H 4.834889 5.896345 4.729321 5.180699 4.563382 22 H 4.452325 5.505910 3.856776 4.027919 3.698109 6 7 8 9 10 6 H 0.000000 7 C 3.083176 0.000000 8 H 4.006217 1.091250 0.000000 9 C 2.177727 4.450992 5.525552 0.000000 10 C 2.965038 1.487533 2.181806 4.140024 0.000000 11 O 3.307488 5.080765 6.170826 1.210372 4.723599 12 O 2.972812 2.433147 2.937557 4.359645 1.207144 13 O 2.413775 5.281465 6.298412 1.377594 4.870686 14 O 3.749428 2.324610 3.018342 4.228948 1.376079 15 C 3.843889 6.627126 7.663251 2.414375 6.073976 16 H 4.420574 6.991897 8.063755 2.558127 6.516558 17 H 4.166297 6.783278 7.801962 2.895380 6.001978 18 H 4.294131 7.268185 8.262425 3.221140 6.798845 19 C 4.378684 3.689012 4.362485 4.472816 2.418866 20 H 5.382003 4.312305 4.861099 5.330353 3.214800 21 H 4.549801 4.001746 4.552028 4.943921 2.554681 22 H 4.073453 4.104945 4.955477 3.701715 2.919034 11 12 13 14 15 11 O 0.000000 12 O 5.086775 0.000000 13 O 2.266637 4.768569 0.000000 14 O 4.456940 2.268624 5.187193 0.000000 15 C 2.697763 5.906799 1.452270 6.213420 0.000000 16 H 2.370851 6.522811 2.112021 6.471132 1.096371 17 H 3.094024 5.703301 2.063197 6.071478 1.094322 18 H 3.659942 6.542978 2.009246 7.092100 1.094977 19 C 4.535710 2.715279 5.282376 1.453605 6.036341 20 H 5.214007 3.652906 6.238037 2.012117 6.919997 21 H 5.181307 2.366163 5.515937 2.114578 6.252883 22 H 3.623207 3.161876 4.508157 2.059695 5.113518 16 17 18 19 20 16 H 0.000000 17 H 1.805642 0.000000 18 H 1.814998 1.813292 0.000000 19 C 6.300834 5.655270 6.980779 0.000000 20 H 7.074459 6.524903 7.909720 1.094859 0.000000 21 H 6.678154 5.755588 7.117079 1.096019 1.814472 22 H 5.304059 4.719902 6.108664 1.095118 1.813019 21 22 21 H 0.000000 22 H 1.808213 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4102474 0.5325296 0.4746353 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4279350257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000031 0.000026 0.000013 Rot= 1.000000 0.000029 0.000027 0.000010 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) = -0.221886943979 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9944 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=1.58D-02 Max=1.50D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.18D-06 Max=3.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.89D-07 Max=4.96D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.50D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.16D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161879 -0.000105256 -0.000065502 2 1 -0.000023535 -0.000006991 -0.000008839 3 6 -0.000192228 -0.000151028 0.000032966 4 1 -0.000031291 0.000010253 0.000010435 5 6 -0.000084720 -0.000375298 -0.000003716 6 1 0.000004797 -0.000062462 -0.000011585 7 6 0.000021263 0.000040805 -0.000119461 8 1 0.000000118 0.000019226 -0.000021232 9 6 -0.000272096 0.000032185 -0.000114620 10 6 0.000329161 -0.000016439 0.000069476 11 8 -0.000717783 0.000880707 -0.000258833 12 8 0.001023708 -0.000008928 0.000275431 13 8 -0.000200318 -0.000337551 -0.000037048 14 8 0.000160839 -0.000112845 0.000086529 15 6 -0.000438285 0.000349770 -0.000233838 16 1 -0.000034625 0.000075777 0.000003950 17 1 -0.000068504 0.000035649 -0.000065510 18 1 -0.000016078 0.000023235 -0.000001261 19 6 0.000537557 -0.000229191 0.000357405 20 1 0.000044428 -0.000010849 0.000026398 21 1 0.000072031 -0.000000266 0.000031037 22 1 0.000047441 -0.000050505 0.000047818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023708 RMS 0.000247133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.010401985 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 105 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 18.60389 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557373 1.970446 0.047316 2 1 0 1.786467 3.036407 -0.043839 3 6 0 0.309094 1.518433 -0.591011 4 1 0 0.266745 1.631448 -1.682488 5 6 0 -0.676808 0.949603 0.112071 6 1 0 -0.661430 0.865061 1.206256 7 6 0 2.366982 1.117043 0.682473 8 1 0 3.309048 1.406256 1.151380 9 6 0 -1.841848 0.323128 -0.542067 10 6 0 2.025056 -0.324571 0.813763 11 8 0 -1.983229 -0.026177 -1.692280 12 8 0 1.642186 -0.925132 1.788430 13 8 0 -2.815112 0.118470 0.411173 14 8 0 2.201629 -0.928339 -0.410096 15 6 0 -3.998282 -0.617133 0.001137 16 1 0 -4.228572 -0.438981 -1.055880 17 1 0 -3.804705 -1.677978 0.187299 18 1 0 -4.779332 -0.223795 0.660092 19 6 0 1.784458 -2.314754 -0.539717 20 1 0 2.483038 -2.721798 -1.277973 21 1 0 1.851618 -2.841986 0.418834 22 1 0 0.756024 -2.305481 -0.915826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094106 0.000000 3 C 1.473084 2.187756 0.000000 4 H 2.184688 2.639818 1.098129 0.000000 5 C 2.457209 3.232148 1.337869 2.139076 0.000000 6 H 2.736439 3.502810 2.144523 3.129489 1.097554 7 C 1.336857 2.132718 2.453116 3.204473 3.101298 8 H 2.146074 2.530651 3.471057 4.163788 4.144363 9 C 3.823052 4.557937 2.461240 2.731012 1.475699 10 C 2.464400 3.476863 2.883501 3.626146 3.068543 11 O 4.421375 5.129073 2.975459 2.794673 2.431988 12 O 3.379799 4.367129 3.661950 4.524954 3.420898 13 O 4.762440 5.467717 3.567202 4.021239 2.313567 14 O 3.004537 4.003213 3.098566 3.451849 3.476309 15 C 6.128865 6.842054 4.844044 5.106971 3.674120 16 H 6.363924 7.020203 4.963666 4.988705 3.988396 17 H 6.487100 7.317107 5.267461 5.570018 4.085778 18 H 6.733796 7.364384 5.522019 5.864512 4.302080 19 C 4.331179 5.374089 4.107634 4.379713 4.139890 20 H 4.962902 5.930027 4.814302 4.901666 5.039447 21 H 4.835711 5.896933 4.734176 5.190278 4.567624 22 H 4.455710 5.509804 3.863621 4.040615 3.702047 6 7 8 9 10 6 H 0.000000 7 C 3.083686 0.000000 8 H 4.007568 1.091333 0.000000 9 C 2.178007 4.454666 5.529255 0.000000 10 C 2.964200 1.487414 2.181371 4.148583 0.000000 11 O 3.308016 5.086328 6.176283 1.210369 4.736628 12 O 2.974956 2.432888 2.935921 4.373541 1.207162 13 O 2.414105 5.284397 6.301717 1.377604 4.877048 14 O 3.745128 2.324787 3.019092 4.234772 1.376062 15 C 3.844970 6.632357 7.669044 2.414408 6.084945 16 H 4.420666 6.996028 8.067999 2.557589 6.528133 17 H 4.169593 6.793162 7.813286 2.896413 6.017498 18 H 4.294301 7.271048 8.265611 3.220733 6.806869 19 C 4.375160 3.689216 4.362351 4.484253 2.418807 20 H 5.378162 4.312020 4.860543 5.340203 3.214313 21 H 4.547268 4.001127 4.550636 4.958122 2.554101 22 H 4.069981 4.106508 4.956638 3.714596 2.919919 11 12 13 14 15 11 O 0.000000 12 O 5.105595 0.000000 13 O 2.266598 4.780528 0.000000 14 O 4.468885 2.268591 5.190182 0.000000 15 C 2.697652 5.924876 1.452285 6.221323 0.000000 16 H 2.370016 6.541578 2.112076 6.481049 1.096383 17 H 3.095002 5.727043 2.063162 6.082342 1.094313 18 H 3.659358 6.557508 2.009295 7.097570 1.094978 19 C 4.556474 2.715063 5.289690 1.453610 6.050994 20 H 5.233122 3.652105 6.244256 2.012187 6.933487 21 H 5.204963 2.365161 5.526547 2.114635 6.272620 22 H 3.647138 3.162855 4.515471 2.059625 5.127842 16 17 18 19 20 16 H 0.000000 17 H 1.805623 0.000000 18 H 1.814994 1.813307 0.000000 19 C 6.319927 5.672105 6.992496 0.000000 20 H 7.092692 6.540053 7.920740 1.094860 0.000000 21 H 6.702083 5.779490 7.133206 1.096041 1.814467 22 H 5.324438 4.734015 6.120221 1.095089 1.813021 21 22 21 H 0.000000 22 H 1.808171 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4110191 0.5307675 0.4733101 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.2636635783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000026 0.000024 0.000016 Rot= 1.000000 0.000029 0.000026 0.000009 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) = -0.221985240365 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9944 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=1.58D-02 Max=1.50D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.38D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.17D-06 Max=3.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.88D-07 Max=4.92D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.50D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.16D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158104 -0.000105844 -0.000064607 2 1 -0.000022954 -0.000007119 -0.000008652 3 6 -0.000185162 -0.000150842 0.000027165 4 1 -0.000029699 0.000008765 0.000009469 5 6 -0.000087626 -0.000358039 -0.000009500 6 1 0.000003699 -0.000059249 -0.000011559 7 6 0.000017010 0.000037170 -0.000113204 8 1 -0.000000468 0.000018558 -0.000020092 9 6 -0.000268126 0.000036250 -0.000114883 10 6 0.000318539 -0.000017911 0.000069197 11 8 -0.000702038 0.000866823 -0.000246751 12 8 0.000992661 -0.000010062 0.000265485 13 8 -0.000195892 -0.000328585 -0.000040218 14 8 0.000160478 -0.000113097 0.000087827 15 6 -0.000422797 0.000336659 -0.000221371 16 1 -0.000033797 0.000073845 0.000005813 17 1 -0.000065738 0.000035482 -0.000064193 18 1 -0.000014788 0.000020838 -0.000000194 19 6 0.000532228 -0.000223930 0.000348065 20 1 0.000043311 -0.000010002 0.000024941 21 1 0.000071946 -0.000000199 0.000029444 22 1 0.000047317 -0.000049508 0.000047816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992661 RMS 0.000240934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt177 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.010741025 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 106 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 18.78108 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555071 1.968950 0.046365 2 1 0 1.782554 3.035326 -0.045325 3 6 0 0.306502 1.516272 -0.590675 4 1 0 0.261844 1.632977 -1.681741 5 6 0 -0.678052 0.944586 0.111979 6 1 0 -0.660716 0.855092 1.205680 7 6 0 2.367239 1.117574 0.680873 8 1 0 3.309330 1.409519 1.148229 9 6 0 -1.845629 0.323850 -0.543230 10 6 0 2.029661 -0.324721 0.814564 11 8 0 -1.990820 -0.017026 -1.695493 12 8 0 1.652697 -0.925383 1.791489 13 8 0 -2.817114 0.115073 0.410946 14 8 0 2.203424 -0.929460 -0.409201 15 6 0 -4.004368 -0.612316 -0.001977 16 1 0 -4.235563 -0.426171 -1.057430 17 1 0 -3.815373 -1.675237 0.176859 18 1 0 -4.782541 -0.219731 0.660822 19 6 0 1.792147 -2.318012 -0.534773 20 1 0 2.490612 -2.723582 -1.273949 21 1 0 1.864098 -2.842914 0.424732 22 1 0 0.762725 -2.314101 -0.908180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094218 0.000000 3 C 1.472977 2.187158 0.000000 4 H 2.184414 2.637613 1.098199 0.000000 5 C 2.457736 3.232727 1.337870 2.138860 0.000000 6 H 2.737590 3.505424 2.144658 3.129445 1.097493 7 C 1.336809 2.132368 2.454064 3.206286 3.102799 8 H 2.145808 2.529598 3.471622 4.164833 4.145986 9 C 3.823445 4.556723 2.460851 2.729737 1.475753 10 C 2.465013 3.477123 2.886732 3.631707 3.071885 11 O 4.421709 5.126232 2.974779 2.792345 2.432079 12 O 3.381147 4.367833 3.667236 4.532439 3.427817 13 O 4.762959 5.467450 3.567013 4.020368 2.313668 14 O 3.004777 4.003632 3.100459 3.457625 3.476576 15 C 6.129651 6.840733 4.843661 5.105243 3.674412 16 H 6.362893 7.015986 4.961986 4.985632 3.987778 17 H 6.491440 7.319533 5.269221 5.569773 4.087843 18 H 6.732993 7.361692 5.520716 5.862248 4.301591 19 C 4.332663 5.375675 4.112420 4.389496 4.143032 20 H 4.963701 5.930926 4.818045 4.910530 5.041496 21 H 4.836600 5.897568 4.739162 5.199812 4.572253 22 H 4.459092 5.513705 3.870491 4.053233 3.706157 6 7 8 9 10 6 H 0.000000 7 C 3.084288 0.000000 8 H 4.008984 1.091416 0.000000 9 C 2.178285 4.458327 5.532930 0.000000 10 C 2.963623 1.487295 2.180934 4.157177 0.000000 11 O 3.308560 5.091866 6.181696 1.210366 4.749666 12 O 2.977439 2.432635 2.934277 4.387457 1.207179 13 O 2.414391 5.287285 6.304958 1.377616 4.883396 14 O 3.741091 2.324961 3.019841 4.240705 1.376046 15 C 3.846002 6.637482 7.674696 2.414439 6.095815 16 H 4.420728 7.000132 8.072181 2.557092 6.539701 17 H 4.172877 6.802831 7.824364 2.897373 6.032826 18 H 4.294363 7.273798 8.268639 3.220353 6.814746 19 C 4.371991 3.689414 4.362205 4.495878 2.418746 20 H 5.374601 4.311731 4.860018 5.350119 3.213860 21 H 4.545308 4.000528 4.549212 4.972668 2.553562 22 H 4.066740 4.108034 4.957758 3.727664 2.920720 11 12 13 14 15 11 O 0.000000 12 O 5.124389 0.000000 13 O 2.266561 4.792459 0.000000 14 O 4.480933 2.268557 5.193216 0.000000 15 C 2.697543 5.942803 1.452299 6.229212 0.000000 16 H 2.369261 6.560271 2.112125 6.491075 1.096395 17 H 3.095862 5.750574 2.063136 6.093075 1.094305 18 H 3.658827 6.571806 2.009336 7.102983 1.094979 19 C 4.577406 2.714840 5.297129 1.453614 6.065711 20 H 5.252273 3.651374 6.250504 2.012247 6.946950 21 H 5.228900 2.364242 5.537475 2.114685 6.292578 22 H 3.671297 3.163669 4.522856 2.059569 5.142222 16 17 18 19 20 16 H 0.000000 17 H 1.805602 0.000000 18 H 1.814991 1.813321 0.000000 19 C 6.339205 5.688924 7.004195 0.000000 20 H 7.111006 6.555098 7.931668 1.094862 0.000000 21 H 6.726316 5.803559 7.149450 1.096061 1.814463 22 H 5.345038 4.748098 6.131731 1.095061 1.813024 21 22 21 H 0.000000 22 H 1.808126 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117914 0.5290103 0.4719848 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.0991075404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000020 0.000022 0.000019 Rot= 1.000000 0.000029 0.000025 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) = -0.222081007093 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9944 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=1.58D-02 Max=1.51D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.51D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.16D-06 Max=3.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.86D-07 Max=4.89D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.50D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.15D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154209 -0.000106304 -0.000063787 2 1 -0.000022364 -0.000007234 -0.000008477 3 6 -0.000178175 -0.000150494 0.000021594 4 1 -0.000028141 0.000007322 0.000008514 5 6 -0.000090365 -0.000340919 -0.000014768 6 1 0.000002637 -0.000056085 -0.000011470 7 6 0.000013074 0.000033612 -0.000107236 8 1 -0.000001014 0.000017891 -0.000019002 9 6 -0.000264088 0.000040225 -0.000114892 10 6 0.000308088 -0.000019293 0.000068821 11 8 -0.000686128 0.000852647 -0.000234731 12 8 0.000961837 -0.000011026 0.000255757 13 8 -0.000191541 -0.000319598 -0.000043228 14 8 0.000160014 -0.000113335 0.000088931 15 6 -0.000407576 0.000323408 -0.000209501 16 1 -0.000032951 0.000071883 0.000007641 17 1 -0.000063021 0.000035308 -0.000062906 18 1 -0.000013529 0.000018436 0.000000755 19 6 0.000526361 -0.000218663 0.000338813 20 1 0.000042125 -0.000009195 0.000023525 21 1 0.000071787 -0.000000096 0.000027841 22 1 0.000047177 -0.000048489 0.000047806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961837 RMS 0.000234766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt178 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.011113621 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 107 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 18.95827 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.552765 1.967408 0.045401 2 1 0 1.778641 3.034194 -0.046821 3 6 0 0.303939 1.514057 -0.590408 4 1 0 0.257076 1.634286 -1.681070 5 6 0 -0.679365 0.939688 0.111809 6 1 0 -0.660163 0.845413 1.205016 7 6 0 2.367446 1.118069 0.679315 8 1 0 3.309521 1.412753 1.145178 9 6 0 -1.849446 0.324647 -0.544421 10 6 0 2.034234 -0.324897 0.815382 11 8 0 -1.998438 -0.007784 -1.698661 12 8 0 1.663151 -0.925650 1.794521 13 8 0 -2.819126 0.111682 0.410683 14 8 0 2.205261 -0.930612 -0.408270 15 6 0 -4.010387 -0.607565 -0.005001 16 1 0 -4.242606 -0.413329 -1.058781 17 1 0 -3.825844 -1.672492 0.166346 18 1 0 -4.785641 -0.215948 0.661783 19 6 0 1.799953 -2.321278 -0.529833 20 1 0 2.498199 -2.725275 -1.270080 21 1 0 1.876889 -2.843885 0.430560 22 1 0 0.769510 -2.322780 -0.900347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094330 0.000000 3 C 1.472870 2.186562 0.000000 4 H 2.184144 2.635465 1.098269 0.000000 5 C 2.458256 3.233251 1.337870 2.138646 0.000000 6 H 2.738728 3.507938 2.144791 3.129400 1.097432 7 C 1.336761 2.132018 2.455008 3.208047 3.104342 8 H 2.145540 2.528542 3.472182 4.165835 4.147632 9 C 3.823820 4.555466 2.460464 2.728473 1.475807 10 C 2.465632 3.477386 2.889968 3.637164 3.075355 11 O 4.422011 5.123332 2.974082 2.789990 2.432172 12 O 3.382512 4.368551 3.672535 4.539830 3.434878 13 O 4.763464 5.467161 3.566844 4.019549 2.313763 14 O 3.005010 4.004040 3.102354 3.463256 3.477006 15 C 6.130391 6.839372 4.843283 5.103562 3.674690 16 H 6.361875 7.011769 4.960369 4.982681 3.987183 17 H 6.495610 7.321789 5.270852 5.569378 4.089840 18 H 6.732189 7.359032 5.519486 5.860147 4.301101 19 C 4.334146 5.377252 4.117222 4.399126 4.146399 20 H 4.964434 5.931746 4.821686 4.919077 5.043658 21 H 4.837555 5.898251 4.744281 5.209299 4.577277 22 H 4.462470 5.517610 3.877387 4.065770 3.710444 6 7 8 9 10 6 H 0.000000 7 C 3.084983 0.000000 8 H 4.010467 1.091500 0.000000 9 C 2.178560 4.461976 5.536576 0.000000 10 C 2.963312 1.487176 2.180493 4.165807 0.000000 11 O 3.309119 5.097378 6.187065 1.210363 4.762711 12 O 2.980263 2.432386 2.932628 4.401390 1.207195 13 O 2.414632 5.290133 6.308137 1.377627 4.889733 14 O 3.737326 2.325132 3.020588 4.246747 1.376032 15 C 3.846984 6.642504 7.680212 2.414468 6.106584 16 H 4.420758 7.004209 8.076301 2.556636 6.551262 17 H 4.176149 6.812284 7.835196 2.898259 6.047957 18 H 4.294317 7.276439 8.271517 3.220002 6.822475 19 C 4.369188 3.689606 4.362046 4.507688 2.418683 20 H 5.371328 4.311441 4.859526 5.360096 3.213445 21 H 4.543934 3.999950 4.547756 4.987561 2.553066 22 H 4.063737 4.109522 4.958834 3.740920 2.921436 11 12 13 14 15 11 O 0.000000 12 O 5.143154 0.000000 13 O 2.266525 4.804360 0.000000 14 O 4.493084 2.268523 5.196299 0.000000 15 C 2.697436 5.960578 1.452312 6.237087 0.000000 16 H 2.368587 6.578888 2.112169 6.501210 1.096406 17 H 3.096598 5.773889 2.063119 6.103671 1.094297 18 H 3.658351 6.585871 2.009372 7.108338 1.094981 19 C 4.598499 2.714611 5.304692 1.453618 6.080487 20 H 5.271450 3.650717 6.256775 2.012298 6.960375 21 H 5.253115 2.363408 5.548723 2.114729 6.312754 22 H 3.695680 3.164313 4.530310 2.059527 5.156648 16 17 18 19 20 16 H 0.000000 17 H 1.805580 0.000000 18 H 1.814990 1.813336 0.000000 19 C 6.358662 5.705716 7.015869 0.000000 20 H 7.129389 6.570023 7.942490 1.094863 0.000000 21 H 6.750849 5.827791 7.165809 1.096080 1.814461 22 H 5.365856 4.762141 6.143182 1.095032 1.813028 21 22 21 H 0.000000 22 H 1.808080 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4125642 0.5272582 0.4706596 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.9342778444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000015 0.000019 0.000021 Rot= 1.000000 0.000029 0.000025 0.000007 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) = -0.222174262790 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9944 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=1.58D-02 Max=1.52D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.34D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.16D-06 Max=3.40D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.85D-07 Max=4.85D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.50D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.14D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150223 -0.000106632 -0.000063026 2 1 -0.000021763 -0.000007342 -0.000008320 3 6 -0.000171278 -0.000149962 0.000016264 4 1 -0.000026614 0.000005933 0.000007574 5 6 -0.000092942 -0.000324001 -0.000019546 6 1 0.000001618 -0.000052975 -0.000011324 7 6 0.000009455 0.000030173 -0.000101561 8 1 -0.000001511 0.000017228 -0.000017966 9 6 -0.000259940 0.000044080 -0.000114648 10 6 0.000297798 -0.000020611 0.000068343 11 8 -0.000670066 0.000838183 -0.000222784 12 8 0.000931249 -0.000011832 0.000246243 13 8 -0.000187261 -0.000310592 -0.000046073 14 8 0.000159430 -0.000113540 0.000089852 15 6 -0.000392636 0.000310064 -0.000198221 16 1 -0.000032092 0.000069890 0.000009435 17 1 -0.000060345 0.000035138 -0.000061646 18 1 -0.000012304 0.000016031 0.000001581 19 6 0.000519974 -0.000213407 0.000329653 20 1 0.000040873 -0.000008428 0.000022153 21 1 0.000071551 0.000000042 0.000026227 22 1 0.000047026 -0.000047440 0.000047790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931249 RMS 0.000228631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.011524412 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 108 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 19.13546 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550459 1.965818 0.044420 2 1 0 1.774732 3.033012 -0.048329 3 6 0 0.301406 1.511788 -0.590213 4 1 0 0.252442 1.635373 -1.680478 5 6 0 -0.680746 0.934914 0.111566 6 1 0 -0.659773 0.836030 1.204270 7 6 0 2.367606 1.118526 0.677798 8 1 0 3.309625 1.415957 1.142224 9 6 0 -1.853301 0.325520 -0.545637 10 6 0 2.038774 -0.325099 0.816216 11 8 0 -2.006082 0.001549 -1.701783 12 8 0 1.673546 -0.925931 1.797525 13 8 0 -2.821148 0.108295 0.410384 14 8 0 2.207141 -0.931795 -0.407305 15 6 0 -4.016339 -0.602885 -0.007936 16 1 0 -4.249700 -0.400459 -1.059932 17 1 0 -3.836115 -1.669747 0.155754 18 1 0 -4.788634 -0.212462 0.662971 19 6 0 1.807876 -2.324553 -0.524898 20 1 0 2.505790 -2.726879 -1.266368 21 1 0 1.889992 -2.844896 0.436316 22 1 0 0.776378 -2.331514 -0.892321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094442 0.000000 3 C 1.472765 2.185967 0.000000 4 H 2.183877 2.633377 1.098339 0.000000 5 C 2.458769 3.233721 1.337870 2.138434 0.000000 6 H 2.739853 3.510348 2.144920 3.129354 1.097370 7 C 1.336712 2.131669 2.455950 3.209753 3.105927 8 H 2.145270 2.527485 3.472737 4.166792 4.149303 9 C 3.824177 4.554168 2.460077 2.727220 1.475860 10 C 2.466257 3.477652 2.893207 3.642515 3.078954 11 O 4.422281 5.120374 2.973367 2.787609 2.432267 12 O 3.383894 4.369284 3.677844 4.547122 3.442077 13 O 4.763955 5.466854 3.566697 4.018784 2.313852 14 O 3.005237 4.004439 3.104251 3.468741 3.477603 15 C 6.131086 6.837973 4.842912 5.101929 3.674954 16 H 6.360872 7.007555 4.958818 4.979856 3.986610 17 H 6.499608 7.323877 5.272352 5.568829 4.091768 18 H 6.731390 7.356414 5.518334 5.858216 4.300612 19 C 4.335628 5.378821 4.122041 4.408599 4.149994 20 H 4.965101 5.932487 4.825224 4.927302 5.045933 21 H 4.838578 5.898980 4.749533 5.218736 4.582699 22 H 4.465843 5.521519 3.884306 4.078222 3.714910 6 7 8 9 10 6 H 0.000000 7 C 3.085773 0.000000 8 H 4.012017 1.091585 0.000000 9 C 2.178832 4.465614 5.540193 0.000000 10 C 2.963269 1.487059 2.180050 4.174470 0.000000 11 O 3.309691 5.102861 6.192388 1.210361 4.775760 12 O 2.983427 2.432142 2.930975 4.415336 1.207211 13 O 2.414829 5.292943 6.311256 1.377640 4.896058 14 O 3.733842 2.325298 3.021332 4.252901 1.376020 15 C 3.847916 6.647423 7.685592 2.414496 6.117253 16 H 4.420757 7.008263 8.080361 2.556222 6.562813 17 H 4.179408 6.821520 7.845781 2.899067 6.062888 18 H 4.294163 7.278978 8.274251 3.219680 6.830057 19 C 4.366760 3.689792 4.361875 4.519682 2.418618 20 H 5.368348 4.311150 4.859070 5.370127 3.213068 21 H 4.543157 3.999393 4.546266 5.002801 2.552614 22 H 4.060980 4.110968 4.959864 3.754362 2.922062 11 12 13 14 15 11 O 0.000000 12 O 5.161884 0.000000 13 O 2.266490 4.816229 0.000000 14 O 4.505336 2.268487 5.199432 0.000000 15 C 2.697330 5.978197 1.452325 6.244948 0.000000 16 H 2.367995 6.597425 2.112207 6.511453 1.096416 17 H 3.097207 5.796985 2.063111 6.114126 1.094289 18 H 3.657931 6.599699 2.009400 7.113635 1.094983 19 C 4.619749 2.714376 5.312378 1.453621 6.095315 20 H 5.290642 3.650136 6.263065 2.012339 6.973748 21 H 5.277606 2.362661 5.560293 2.114766 6.333145 22 H 3.720282 3.164783 4.537830 2.059499 5.171115 16 17 18 19 20 16 H 0.000000 17 H 1.805557 0.000000 18 H 1.814990 1.813351 0.000000 19 C 6.378292 5.722472 7.027510 0.000000 20 H 7.147830 6.584809 7.953192 1.094865 0.000000 21 H 6.775681 5.852179 7.182279 1.096099 1.814461 22 H 5.386884 4.776137 6.154565 1.095005 1.813033 21 22 21 H 0.000000 22 H 1.808031 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4133376 0.5255115 0.4693346 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.7691889344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000009 0.000016 0.000024 Rot= 1.000000 0.000029 0.000024 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) = -0.222265026796 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9944 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=1.58D-02 Max=1.53D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.15D-06 Max=3.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.83D-07 Max=4.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.49D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.13D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146135 -0.000106821 -0.000062319 2 1 -0.000021155 -0.000007434 -0.000008170 3 6 -0.000164488 -0.000149257 0.000011183 4 1 -0.000025126 0.000004594 0.000006655 5 6 -0.000095314 -0.000307278 -0.000023835 6 1 0.000000642 -0.000049926 -0.000011125 7 6 0.000006133 0.000026811 -0.000096174 8 1 -0.000001972 0.000016568 -0.000016977 9 6 -0.000255727 0.000047821 -0.000114170 10 6 0.000287678 -0.000021826 0.000067776 11 8 -0.000653861 0.000823417 -0.000210933 12 8 0.000900914 -0.000012471 0.000236932 13 8 -0.000183032 -0.000301589 -0.000048755 14 8 0.000158727 -0.000113721 0.000090573 15 6 -0.000377969 0.000296651 -0.000187516 16 1 -0.000031217 0.000067874 0.000011198 17 1 -0.000057725 0.000034969 -0.000060420 18 1 -0.000011103 0.000013630 0.000002289 19 6 0.000513073 -0.000208159 0.000320593 20 1 0.000039555 -0.000007698 0.000020828 21 1 0.000071241 0.000000218 0.000024600 22 1 0.000046863 -0.000046374 0.000047768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900914 RMS 0.000222530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt180 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.011976897 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 109 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 19.31265 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548153 1.964181 0.043423 2 1 0 1.770827 3.031778 -0.049851 3 6 0 0.298902 1.509465 -0.590088 4 1 0 0.247944 1.636233 -1.679967 5 6 0 -0.682196 0.930269 0.111251 6 1 0 -0.659546 0.826954 1.203450 7 6 0 2.367719 1.118946 0.676320 8 1 0 3.309644 1.419128 1.139363 9 6 0 -1.857193 0.326472 -0.546877 10 6 0 2.043282 -0.325328 0.817067 11 8 0 -2.013751 0.010973 -1.704857 12 8 0 1.683879 -0.926225 1.800503 13 8 0 -2.823182 0.104916 0.410048 14 8 0 2.209064 -0.933011 -0.406305 15 6 0 -4.022221 -0.598282 -0.010787 16 1 0 -4.256843 -0.387562 -1.060881 17 1 0 -3.846178 -1.667005 0.145073 18 1 0 -4.791522 -0.209288 0.664382 19 6 0 1.815910 -2.327835 -0.519966 20 1 0 2.513372 -2.728396 -1.262819 21 1 0 1.903410 -2.845946 0.441999 22 1 0 0.783325 -2.340302 -0.884095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094554 0.000000 3 C 1.472661 2.185374 0.000000 4 H 2.183613 2.631349 1.098410 0.000000 5 C 2.459275 3.234134 1.337871 2.138226 0.000000 6 H 2.740964 3.512653 2.145046 3.129308 1.097308 7 C 1.336663 2.131322 2.456888 3.211405 3.107553 8 H 2.144998 2.526426 3.473288 4.167705 4.150999 9 C 3.824516 4.552828 2.459692 2.725981 1.475913 10 C 2.466886 3.477922 2.896448 3.647758 3.082683 11 O 4.422518 5.117357 2.972634 2.785203 2.432363 12 O 3.385291 4.370030 3.683161 4.554314 3.449414 13 O 4.764436 5.466530 3.566572 4.018073 2.313937 14 O 3.005458 4.004830 3.106152 3.474079 3.478371 15 C 6.131739 6.836540 4.842551 5.100347 3.675205 16 H 6.359887 7.003348 4.957335 4.977161 3.986060 17 H 6.503433 7.325797 5.273719 5.568123 4.093624 18 H 6.730604 7.353847 5.517266 5.856461 4.300128 19 C 4.337108 5.380381 4.126876 4.417913 4.153819 20 H 4.965702 5.933151 4.828656 4.935197 5.048322 21 H 4.839668 5.899757 4.754919 5.228120 4.588524 22 H 4.469209 5.525430 3.891248 4.090584 3.719557 6 7 8 9 10 6 H 0.000000 7 C 3.086658 0.000000 8 H 4.013633 1.091669 0.000000 9 C 2.179101 4.469240 5.543781 0.000000 10 C 2.963499 1.486942 2.179605 4.183167 0.000000 11 O 3.310278 5.108315 6.197663 1.210358 4.788811 12 O 2.986930 2.431902 2.929317 4.429293 1.207226 13 O 2.414983 5.295716 6.314318 1.377653 4.902371 14 O 3.730645 2.325462 3.022073 4.259167 1.376009 15 C 3.848799 6.652242 7.690842 2.414521 6.127820 16 H 4.420722 7.012293 8.084364 2.555850 6.574355 17 H 4.182656 6.830538 7.856120 2.899794 6.077615 18 H 4.293904 7.281420 8.276849 3.219390 6.837494 19 C 4.364715 3.689972 4.361691 4.531860 2.418551 20 H 5.365670 4.310860 4.858651 5.380207 3.212732 21 H 4.542988 3.998857 4.544741 5.018390 2.552206 22 H 4.058476 4.112371 4.960846 3.767988 2.922595 11 12 13 14 15 11 O 0.000000 12 O 5.180575 0.000000 13 O 2.266456 4.828066 0.000000 14 O 4.517689 2.268451 5.202617 0.000000 15 C 2.697224 5.995657 1.452338 6.252791 0.000000 16 H 2.367488 6.615880 2.112238 6.521806 1.096426 17 H 3.097682 5.819857 2.063113 6.124436 1.094281 18 H 3.657570 6.613289 2.009421 7.118873 1.094985 19 C 4.641152 2.714134 5.320185 1.453625 6.110188 20 H 5.309838 3.649634 6.269366 2.012369 6.987056 21 H 5.302370 2.362003 5.572188 2.114797 6.353748 22 H 3.745101 3.165072 4.545414 2.059487 5.185613 16 17 18 19 20 16 H 0.000000 17 H 1.805532 0.000000 18 H 1.814991 1.813366 0.000000 19 C 6.398092 5.739182 7.039110 0.000000 20 H 7.166318 6.599438 7.963761 1.094867 0.000000 21 H 6.800811 5.876719 7.198856 1.096117 1.814463 22 H 5.408119 4.790074 6.165867 1.094978 1.813040 21 22 21 H 0.000000 22 H 1.807980 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4141117 0.5237703 0.4680098 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6038573176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= -0.000003 0.000013 0.000026 Rot= 1.000000 0.000029 0.000023 0.000005 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) = -0.222353319075 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=1.58D-02 Max=1.54D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.14D-06 Max=3.35D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.82D-07 Max=4.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.49D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.12D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141966 -0.000106865 -0.000061656 2 1 -0.000020540 -0.000007513 -0.000008031 3 6 -0.000157812 -0.000148369 0.000006362 4 1 -0.000023676 0.000003307 0.000005760 5 6 -0.000097478 -0.000290790 -0.000027658 6 1 -0.000000290 -0.000046940 -0.000010878 7 6 0.000003100 0.000023549 -0.000091069 8 1 -0.000002393 0.000015912 -0.000016040 9 6 -0.000251427 0.000051418 -0.000113457 10 6 0.000277730 -0.000022954 0.000067106 11 8 -0.000637531 0.000808358 -0.000199199 12 8 0.000870840 -0.000012955 0.000227823 13 8 -0.000178841 -0.000292593 -0.000051269 14 8 0.000157889 -0.000113863 0.000091104 15 6 -0.000363592 0.000283205 -0.000177382 16 1 -0.000030329 0.000065834 0.000012935 17 1 -0.000055159 0.000034816 -0.000059224 18 1 -0.000009925 0.000011237 0.000002879 19 6 0.000505677 -0.000202931 0.000311643 20 1 0.000038171 -0.000007008 0.000019552 21 1 0.000070856 0.000000431 0.000022958 22 1 0.000046695 -0.000045286 0.000047740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870840 RMS 0.000216465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt181 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 39 Maximum DWI gradient std dev = 0.012483091 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 110 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 19.48984 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.545849 1.962497 0.042408 2 1 0 1.766931 3.030494 -0.051391 3 6 0 0.296429 1.507089 -0.590033 4 1 0 0.243585 1.636866 -1.679540 5 6 0 -0.683717 0.925756 0.110869 6 1 0 -0.659486 0.818190 1.202561 7 6 0 2.367788 1.119327 0.674879 8 1 0 3.309582 1.422266 1.136593 9 6 0 -1.861121 0.327504 -0.548137 10 6 0 2.047757 -0.325583 0.817933 11 8 0 -2.021442 0.020486 -1.707878 12 8 0 1.694148 -0.926531 1.803455 13 8 0 -2.825227 0.101543 0.409675 14 8 0 2.211032 -0.934260 -0.405271 15 6 0 -4.028035 -0.593763 -0.013556 16 1 0 -4.264038 -0.374640 -1.061628 17 1 0 -3.856028 -1.664272 0.134296 18 1 0 -4.794305 -0.206441 0.666009 19 6 0 1.824053 -2.331125 -0.515038 20 1 0 2.520936 -2.729830 -1.259436 21 1 0 1.917144 -2.847032 0.447605 22 1 0 0.790349 -2.349141 -0.875661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094666 0.000000 3 C 1.472558 2.184782 0.000000 4 H 2.183353 2.629383 1.098481 0.000000 5 C 2.459773 3.234490 1.337870 2.138020 0.000000 6 H 2.742060 3.514852 2.145169 3.129261 1.097246 7 C 1.336614 2.130975 2.457822 3.213001 3.109221 8 H 2.144725 2.525366 3.473834 4.168572 4.152718 9 C 3.824838 4.551447 2.459309 2.724755 1.475966 10 C 2.467521 3.478195 2.899691 3.652891 3.086541 11 O 4.422722 5.114281 2.971884 2.782774 2.432460 12 O 3.386703 4.370788 3.688483 4.561401 3.456885 13 O 4.764907 5.466192 3.566471 4.017418 2.314018 14 O 3.005675 4.005212 3.108058 3.479266 3.479314 15 C 6.132355 6.835078 4.842199 5.098817 3.675443 16 H 6.358922 6.999150 4.955922 4.974599 3.985534 17 H 6.507086 7.327549 5.274949 5.567256 4.095406 18 H 6.729838 7.351342 5.516285 5.854888 4.299650 19 C 4.338586 5.381932 4.131725 4.427064 4.157877 20 H 4.966238 5.933736 4.831978 4.942756 5.050825 21 H 4.840827 5.900582 4.760439 5.237450 4.594757 22 H 4.472567 5.529341 3.898212 4.102856 3.724387 6 7 8 9 10 6 H 0.000000 7 C 3.087640 0.000000 8 H 4.015316 1.091755 0.000000 9 C 2.179367 4.472854 5.547341 0.000000 10 C 2.964004 1.486825 2.179157 4.191896 0.000000 11 O 3.310877 5.113738 6.202888 1.210356 4.801860 12 O 2.990772 2.431667 2.927657 4.443256 1.207241 13 O 2.415095 5.298455 6.317326 1.377666 4.908675 14 O 3.727745 2.325621 3.022809 4.265546 1.375999 15 C 3.849632 6.656963 7.695962 2.414544 6.138284 16 H 4.420655 7.016303 8.088310 2.555521 6.585887 17 H 4.185891 6.839337 7.866211 2.900438 6.092136 18 H 4.293539 7.283770 8.279319 3.219133 6.844785 19 C 4.363061 3.690145 4.361494 4.544217 2.418482 20 H 5.363297 4.310573 4.858273 5.390330 3.212439 21 H 4.543439 3.998341 4.543181 5.034329 2.551843 22 H 4.056232 4.113728 4.961775 3.781797 2.923033 11 12 13 14 15 11 O 0.000000 12 O 5.199222 0.000000 13 O 2.266423 4.839867 0.000000 14 O 4.530139 2.268413 5.205856 0.000000 15 C 2.697118 6.012955 1.452350 6.260617 0.000000 16 H 2.367066 6.634249 2.112264 6.532266 1.096434 17 H 3.098019 5.842500 2.063125 6.134596 1.094274 18 H 3.657268 6.626638 2.009435 7.124051 1.094987 19 C 4.662700 2.713885 5.328112 1.453628 6.125099 20 H 5.329027 3.649215 6.275673 2.012389 7.000287 21 H 5.327404 2.361436 5.584409 2.114820 6.374562 22 H 3.770131 3.165175 4.553058 2.059490 5.200134 16 17 18 19 20 16 H 0.000000 17 H 1.805507 0.000000 18 H 1.814995 1.813382 0.000000 19 C 6.418056 5.755836 7.050661 0.000000 20 H 7.184839 6.613892 7.974182 1.094870 0.000000 21 H 6.826237 5.901407 7.215537 1.096134 1.814468 22 H 5.429554 4.803944 6.177076 1.094951 1.813047 21 22 21 H 0.000000 22 H 1.807926 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4148864 0.5220350 0.4666854 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.4383029863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000002 0.000010 0.000028 Rot= 1.000000 0.000029 0.000022 0.000004 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) = -0.222439160179 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -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=1.58D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.14D-06 Max=3.33D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.80D-07 Max=4.74D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.49D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.11D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137735 -0.000106772 -0.000061024 2 1 -0.000019917 -0.000007583 -0.000007904 3 6 -0.000151254 -0.000147290 0.000001807 4 1 -0.000022268 0.000002086 0.000004894 5 6 -0.000099452 -0.000274591 -0.000031039 6 1 -0.000001173 -0.000044023 -0.000010592 7 6 0.000000356 0.000020426 -0.000086247 8 1 -0.000002768 0.000015262 -0.000015154 9 6 -0.000247005 0.000054863 -0.000112509 10 6 0.000267936 -0.000024018 0.000066332 11 8 -0.000621085 0.000793005 -0.000187594 12 8 0.000841046 -0.000013294 0.000218914 13 8 -0.000174684 -0.000283617 -0.000053611 14 8 0.000156913 -0.000113954 0.000091452 15 6 -0.000349512 0.000269771 -0.000167803 16 1 -0.000029430 0.000063768 0.000014648 17 1 -0.000052644 0.000034687 -0.000058057 18 1 -0.000008769 0.000008853 0.000003345 19 6 0.000497801 -0.000197731 0.000302804 20 1 0.000036724 -0.000006354 0.000018330 21 1 0.000070396 0.000000680 0.000021300 22 1 0.000046524 -0.000044175 0.000047707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841046 RMS 0.000210437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt182 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.013037214 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 111 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 19.66704 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543549 1.960765 0.041373 2 1 0 1.763045 3.029158 -0.052949 3 6 0 0.293987 1.504662 -0.590048 4 1 0 0.239365 1.637268 -1.679198 5 6 0 -0.685307 0.921379 0.110423 6 1 0 -0.659593 0.809746 1.201610 7 6 0 2.367814 1.119669 0.673474 8 1 0 3.309442 1.425368 1.133910 9 6 0 -1.865085 0.328618 -0.549416 10 6 0 2.052198 -0.325865 0.818813 11 8 0 -2.029153 0.030089 -1.710846 12 8 0 1.704349 -0.926847 1.806379 13 8 0 -2.827286 0.098179 0.409266 14 8 0 2.213044 -0.935544 -0.404204 15 6 0 -4.033777 -0.589332 -0.016247 16 1 0 -4.271281 -0.361697 -1.062172 17 1 0 -3.865661 -1.661550 0.123413 18 1 0 -4.796985 -0.203936 0.667848 19 6 0 1.832302 -2.334422 -0.510114 20 1 0 2.528468 -2.731182 -1.256223 21 1 0 1.931197 -2.848152 0.453133 22 1 0 0.797445 -2.358030 -0.867011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094778 0.000000 3 C 1.472457 2.184192 0.000000 4 H 2.183097 2.627479 1.098551 0.000000 5 C 2.460263 3.234788 1.337870 2.137817 0.000000 6 H 2.743142 3.516942 2.145288 3.129213 1.097184 7 C 1.336565 2.130630 2.458753 3.214540 3.110932 8 H 2.144449 2.524306 3.474376 4.169394 4.154461 9 C 3.825144 4.550025 2.458928 2.723543 1.476018 10 C 2.468160 3.478471 2.902934 3.657911 3.090529 11 O 4.422893 5.111145 2.971116 2.780324 2.432558 12 O 3.388127 4.371558 3.693808 4.568382 3.464486 13 O 4.765372 5.465841 3.566394 4.016818 2.314095 14 O 3.005889 4.005588 3.109971 3.484304 3.480437 15 C 6.132934 6.833591 4.841859 5.097342 3.675669 16 H 6.357979 6.994965 4.954581 4.972174 3.985031 17 H 6.510564 7.329132 5.276040 5.566224 4.097114 18 H 6.729099 7.348908 5.515397 5.853502 4.299180 19 C 4.340063 5.383474 4.136589 4.436049 4.162170 20 H 4.966708 5.934244 4.835190 4.949975 5.053442 21 H 4.842055 5.901454 4.766096 5.246725 4.601403 22 H 4.475915 5.533251 3.905197 4.115034 3.729404 6 7 8 9 10 6 H 0.000000 7 C 3.088717 0.000000 8 H 4.017065 1.091840 0.000000 9 C 2.179630 4.476456 5.550871 0.000000 10 C 2.964786 1.486710 2.178707 4.200656 0.000000 11 O 3.311489 5.119129 6.208062 1.210355 4.814905 12 O 2.994949 2.431437 2.925996 4.457221 1.207255 13 O 2.415166 5.301161 6.320282 1.377680 4.914968 14 O 3.725147 2.325778 3.023539 4.272040 1.375991 15 C 3.850417 6.661589 7.700957 2.414565 6.148645 16 H 4.420552 7.020292 8.092203 2.555237 6.597408 17 H 4.189115 6.847916 7.876056 2.900994 6.106447 18 H 4.293072 7.286035 8.281666 3.218910 6.851931 19 C 4.361804 3.690312 4.361282 4.556753 2.418409 20 H 5.361236 4.310289 4.857938 5.400487 3.212189 21 H 4.544516 3.997848 4.541584 5.050617 2.551528 22 H 4.054251 4.115038 4.962651 3.795788 2.923371 11 12 13 14 15 11 O 0.000000 12 O 5.217819 0.000000 13 O 2.266391 4.851630 0.000000 14 O 4.542686 2.268375 5.209149 0.000000 15 C 2.697010 6.030089 1.452361 6.268424 0.000000 16 H 2.366731 6.652529 2.112283 6.542835 1.096442 17 H 3.098211 5.864910 2.063148 6.144600 1.094267 18 H 3.657027 6.639743 2.009441 7.129169 1.094990 19 C 4.684389 2.713629 5.336156 1.453631 6.140042 20 H 5.348197 3.648881 6.281977 2.012398 7.013424 21 H 5.352705 2.360963 5.596959 2.114837 6.395584 22 H 3.795369 3.165086 4.560758 2.059508 5.214671 16 17 18 19 20 16 H 0.000000 17 H 1.805480 0.000000 18 H 1.814999 1.813398 0.000000 19 C 6.438178 5.772425 7.062153 0.000000 20 H 7.203382 6.628152 7.984440 1.094872 0.000000 21 H 6.851959 5.926238 7.232317 1.096149 1.814474 22 H 5.451185 4.817736 6.188179 1.094925 1.813055 21 22 21 H 0.000000 22 H 1.807869 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4156617 0.5203059 0.4653615 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.2725491567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000008 0.000006 0.000030 Rot= 1.000000 0.000029 0.000022 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) = -0.222522571182 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -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=1.58D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.61D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.13D-06 Max=3.30D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.79D-07 Max=4.70D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.49D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.17D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.10D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133437 -0.000106522 -0.000060421 2 1 -0.000019290 -0.000007635 -0.000007782 3 6 -0.000144837 -0.000146029 -0.000002469 4 1 -0.000020902 0.000000917 0.000004061 5 6 -0.000101176 -0.000258669 -0.000033979 6 1 -0.000002007 -0.000041179 -0.000010266 7 6 -0.000002123 0.000017382 -0.000081697 8 1 -0.000003111 0.000014617 -0.000014315 9 6 -0.000242515 0.000058140 -0.000111362 10 6 0.000258321 -0.000024962 0.000065453 11 8 -0.000604536 0.000777354 -0.000176134 12 8 0.000811539 -0.000013485 0.000210200 13 8 -0.000170545 -0.000274672 -0.000055780 14 8 0.000155799 -0.000114001 0.000091607 15 6 -0.000335727 0.000256368 -0.000158768 16 1 -0.000028517 0.000061684 0.000016340 17 1 -0.000050193 0.000034581 -0.000056921 18 1 -0.000007627 0.000006486 0.000003695 19 6 0.000489454 -0.000192557 0.000294085 20 1 0.000035214 -0.000005738 0.000017163 21 1 0.000069861 0.000000969 0.000019622 22 1 0.000046355 -0.000043050 0.000047669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811539 RMS 0.000204446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt183 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.013651772 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 112 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 19.84423 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541255 1.958987 0.040318 2 1 0 1.759173 3.027771 -0.054529 3 6 0 0.291577 1.502183 -0.590134 4 1 0 0.235286 1.637438 -1.678944 5 6 0 -0.686969 0.917143 0.109917 6 1 0 -0.659867 0.801629 1.200603 7 6 0 2.367801 1.119971 0.672101 8 1 0 3.309227 1.428432 1.131310 9 6 0 -1.869085 0.329815 -0.550710 10 6 0 2.056606 -0.326173 0.819707 11 8 0 -2.036882 0.039780 -1.713757 12 8 0 1.714480 -0.927172 1.809276 13 8 0 -2.829357 0.094824 0.408821 14 8 0 2.215100 -0.936864 -0.403105 15 6 0 -4.039447 -0.584995 -0.018865 16 1 0 -4.278575 -0.348734 -1.062511 17 1 0 -3.875070 -1.658843 0.112416 18 1 0 -4.799562 -0.201790 0.669894 19 6 0 1.840652 -2.337726 -0.505192 20 1 0 2.535957 -2.732455 -1.253185 21 1 0 1.945571 -2.849304 0.458579 22 1 0 0.804612 -2.366964 -0.858136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094890 0.000000 3 C 1.472356 2.183604 0.000000 4 H 2.182845 2.625639 1.098623 0.000000 5 C 2.460745 3.235028 1.337870 2.137617 0.000000 6 H 2.744208 3.518923 2.145405 3.129165 1.097121 7 C 1.336516 2.130286 2.459680 3.216023 3.112685 8 H 2.144172 2.523245 3.474912 4.170171 4.156229 9 C 3.825433 4.548562 2.458549 2.722346 1.476069 10 C 2.468803 3.478749 2.906177 3.662818 3.094647 11 O 4.423031 5.107951 2.970332 2.777854 2.432657 12 O 3.389562 4.372338 3.699133 4.575251 3.472214 13 O 4.765831 5.465481 3.566343 4.016275 2.314169 14 O 3.006100 4.005958 3.111891 3.489192 3.481743 15 C 6.133480 6.832082 4.841532 5.095921 3.675882 16 H 6.357062 6.990795 4.953315 4.969891 3.984554 17 H 6.513868 7.330547 5.276989 5.565022 4.098744 18 H 6.728394 7.346554 5.514607 5.852307 4.298722 19 C 4.341539 5.385007 4.141467 4.444865 4.166701 20 H 4.967112 5.934675 4.838288 4.956846 5.056170 21 H 4.843353 5.902375 4.771889 5.255943 4.608465 22 H 4.479254 5.537160 3.912203 4.127117 3.734608 6 7 8 9 10 6 H 0.000000 7 C 3.089892 0.000000 8 H 4.018879 1.091927 0.000000 9 C 2.179889 4.480046 5.554373 0.000000 10 C 2.965847 1.486595 2.178255 4.209444 0.000000 11 O 3.312111 5.124487 6.213183 1.210353 4.827941 12 O 2.999459 2.431212 2.924334 4.471184 1.207268 13 O 2.415198 5.303838 6.323189 1.377695 4.921250 14 O 3.722858 2.325931 3.024263 4.278648 1.375984 15 C 3.851154 6.666121 7.705829 2.414582 6.158900 16 H 4.420415 7.024264 8.096043 2.554998 6.608917 17 H 4.192327 6.856274 7.885654 2.901461 6.120544 18 H 4.292502 7.288220 8.283899 3.218722 6.858933 19 C 4.360950 3.690471 4.361055 4.569464 2.418335 20 H 5.359489 4.310010 4.857648 5.410672 3.211986 21 H 4.546231 3.997376 4.539950 5.067254 2.551260 22 H 4.052541 4.116298 4.963469 3.809959 2.923607 11 12 13 14 15 11 O 0.000000 12 O 5.236361 0.000000 13 O 2.266359 4.863353 0.000000 14 O 4.555326 2.268335 5.212500 0.000000 15 C 2.696900 6.047053 1.452372 6.276210 0.000000 16 H 2.366486 6.670717 2.112296 6.553513 1.096448 17 H 3.098252 5.887083 2.063182 6.154445 1.094260 18 H 3.656850 6.652602 2.009439 7.134223 1.094993 19 C 4.706212 2.713365 5.344315 1.453634 6.155010 20 H 5.367334 3.648635 6.288272 2.012395 7.026455 21 H 5.378270 2.360588 5.609840 2.114846 6.416813 22 H 3.820811 3.164799 4.568513 2.059544 5.229215 16 17 18 19 20 16 H 0.000000 17 H 1.805452 0.000000 18 H 1.815006 1.813414 0.000000 19 C 6.458455 5.788938 7.073577 0.000000 20 H 7.221935 6.642197 7.994519 1.094876 0.000000 21 H 6.877977 5.951209 7.249193 1.096164 1.814482 22 H 5.473008 4.831442 6.199163 1.094899 1.813065 21 22 21 H 0.000000 22 H 1.807811 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4164375 0.5185833 0.4640382 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.1066217528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000013 0.000003 0.000032 Rot= 1.000000 0.000029 0.000021 0.000002 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) = -0.222603573610 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=1.58D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.61D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.13D-06 Max=3.28D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.78D-07 Max=4.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.49D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.17D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.09D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129093 -0.000106121 -0.000059831 2 1 -0.000018659 -0.000007672 -0.000007667 3 6 -0.000138558 -0.000144585 -0.000006465 4 1 -0.000019581 -0.000000191 0.000003263 5 6 -0.000102669 -0.000243064 -0.000036506 6 1 -0.000002793 -0.000038410 -0.000009908 7 6 -0.000004337 0.000014458 -0.000077419 8 1 -0.000003415 0.000013979 -0.000013524 9 6 -0.000237925 0.000061236 -0.000110007 10 6 0.000248875 -0.000025820 0.000064476 11 8 -0.000587900 0.000761410 -0.000164840 12 8 0.000782335 -0.000013536 0.000201674 13 8 -0.000166416 -0.000265769 -0.000057775 14 8 0.000154539 -0.000113991 0.000091580 15 6 -0.000322247 0.000243035 -0.000150265 16 1 -0.000027593 0.000059580 0.000018018 17 1 -0.000047804 0.000034513 -0.000055816 18 1 -0.000006496 0.000004138 0.000003923 19 6 0.000480651 -0.000187420 0.000285486 20 1 0.000033641 -0.000005157 0.000016055 21 1 0.000069252 0.000001295 0.000017922 22 1 0.000046191 -0.000041906 0.000047627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782335 RMS 0.000198494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt184 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 41 Maximum DWI gradient std dev = 0.014335408 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 113 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 20.02142 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538969 1.957162 0.039240 2 1 0 1.755316 3.026333 -0.056133 3 6 0 0.289200 1.499654 -0.590288 4 1 0 0.231349 1.637376 -1.678780 5 6 0 -0.688701 0.913050 0.109355 6 1 0 -0.660310 0.793845 1.199548 7 6 0 2.367749 1.120234 0.670759 8 1 0 3.308941 1.431458 1.128788 9 6 0 -1.873120 0.331098 -0.552019 10 6 0 2.060980 -0.326508 0.820614 11 8 0 -2.044627 0.049559 -1.716610 12 8 0 1.724537 -0.927505 1.812147 13 8 0 -2.831442 0.091479 0.408339 14 8 0 2.217201 -0.938220 -0.401974 15 6 0 -4.045044 -0.580757 -0.021412 16 1 0 -4.285920 -0.335751 -1.062644 17 1 0 -3.884252 -1.656154 0.101292 18 1 0 -4.802037 -0.200018 0.672141 19 6 0 1.849100 -2.341037 -0.500274 20 1 0 2.543389 -2.733653 -1.250324 21 1 0 1.960269 -2.850484 0.463941 22 1 0 0.811844 -2.375943 -0.849028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095002 0.000000 3 C 1.472258 2.183018 0.000000 4 H 2.182596 2.623864 1.098694 0.000000 5 C 2.461219 3.235208 1.337869 2.137420 0.000000 6 H 2.745259 3.520794 2.145518 3.129116 1.097058 7 C 1.336466 2.129944 2.460603 3.217448 3.114480 8 H 2.143893 2.522184 3.475444 4.170900 4.158020 9 C 3.825705 4.547059 2.458173 2.721165 1.476120 10 C 2.469451 3.479031 2.909419 3.667609 3.098893 11 O 4.423134 5.104698 2.969533 2.775366 2.432756 12 O 3.391008 4.373128 3.704454 4.582007 3.480066 13 O 4.766288 5.465112 3.566317 4.015787 2.314241 14 O 3.006311 4.006323 3.113821 3.493929 3.483235 15 C 6.133996 6.830555 4.841218 5.094557 3.676084 16 H 6.356172 6.986645 4.952126 4.967753 3.984102 17 H 6.516995 7.331793 5.277793 5.563646 4.100295 18 H 6.727730 7.344291 5.513919 5.851309 4.298277 19 C 4.343014 5.386531 4.146360 4.453511 4.171470 20 H 4.967452 5.935031 4.841271 4.963365 5.059009 21 H 4.844721 5.903343 4.777821 5.265102 4.615946 22 H 4.482581 5.541066 3.919229 4.139105 3.740001 6 7 8 9 10 6 H 0.000000 7 C 3.091163 0.000000 8 H 4.020759 1.092013 0.000000 9 C 2.180144 4.483625 5.557846 0.000000 10 C 2.967187 1.486481 2.177801 4.218259 0.000000 11 O 3.312744 5.129809 6.218249 1.210352 4.840965 12 O 3.004299 2.430991 2.922673 4.485141 1.207281 13 O 2.415190 5.306485 6.326048 1.377710 4.927522 14 O 3.720886 2.326081 3.024979 4.285372 1.375979 15 C 3.851844 6.670561 7.710581 2.414596 6.169050 16 H 4.420243 7.028221 8.099834 2.554805 6.620414 17 H 4.195529 6.864411 7.895005 2.901833 6.134425 18 H 4.291833 7.290329 8.286024 3.218572 6.865788 19 C 4.360506 3.690625 4.360814 4.582347 2.418257 20 H 5.358059 4.309739 4.857406 5.420874 3.211830 21 H 4.548591 3.996926 4.538278 5.084241 2.551042 22 H 4.051105 4.117505 4.964227 3.824306 2.923736 11 12 13 14 15 11 O 0.000000 12 O 5.254843 0.000000 13 O 2.266328 4.875033 0.000000 14 O 4.568058 2.268295 5.215907 0.000000 15 C 2.696787 6.063846 1.452383 6.283974 0.000000 16 H 2.366333 6.688810 2.112302 6.564300 1.096454 17 H 3.098136 5.909015 2.063227 6.164125 1.094253 18 H 3.656738 6.665210 2.009430 7.139214 1.094996 19 C 4.728164 2.713094 5.352586 1.453636 6.169994 20 H 5.386426 3.648481 6.294548 2.012381 7.039363 21 H 5.404095 2.360313 5.623053 2.114847 6.438246 22 H 3.846451 3.164306 4.576317 2.059596 5.243758 16 17 18 19 20 16 H 0.000000 17 H 1.805422 0.000000 18 H 1.815014 1.813430 0.000000 19 C 6.478881 5.805365 7.084923 0.000000 20 H 7.240485 6.656008 8.004403 1.094879 0.000000 21 H 6.904290 5.976317 7.266161 1.096178 1.814493 22 H 5.495017 4.845051 6.210013 1.094873 1.813076 21 22 21 H 0.000000 22 H 1.807749 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4172140 0.5168675 0.4627158 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.9405498672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000019 -0.000001 0.000034 Rot= 1.000000 0.000029 0.000020 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) = -0.222682189421 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=1.58D-02 Max=1.57D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.62D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.12D-06 Max=3.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.77D-07 Max=4.63D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.49D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.17D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.08D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124715 -0.000105575 -0.000059248 2 1 -0.000018025 -0.000007700 -0.000007558 3 6 -0.000132425 -0.000142953 -0.000010175 4 1 -0.000018306 -0.000001233 0.000002505 5 6 -0.000103937 -0.000227814 -0.000038641 6 1 -0.000003525 -0.000035721 -0.000009525 7 6 -0.000006296 0.000011674 -0.000073406 8 1 -0.000003679 0.000013348 -0.000012781 9 6 -0.000233219 0.000064142 -0.000108454 10 6 0.000239588 -0.000026600 0.000063391 11 8 -0.000571187 0.000745177 -0.000153723 12 8 0.000753448 -0.000013456 0.000193335 13 8 -0.000162294 -0.000256920 -0.000059596 14 8 0.000153131 -0.000113912 0.000091375 15 6 -0.000309078 0.000229806 -0.000142275 16 1 -0.000026659 0.000057454 0.000019684 17 1 -0.000045475 0.000034493 -0.000054737 18 1 -0.000005373 0.000001811 0.000004028 19 6 0.000471413 -0.000182326 0.000277013 20 1 0.000032008 -0.000004612 0.000015010 21 1 0.000068566 0.000001658 0.000016197 22 1 0.000046039 -0.000040743 0.000047581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753448 RMS 0.000192583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt185 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 37 Maximum DWI gradient std dev = 0.015096153 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 114 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 20.19861 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536692 1.955291 0.038140 2 1 0 1.751478 3.024844 -0.057762 3 6 0 0.286855 1.497076 -0.590511 4 1 0 0.227554 1.637080 -1.678705 5 6 0 -0.690504 0.909105 0.108739 6 1 0 -0.660920 0.786398 1.198449 7 6 0 2.367661 1.120455 0.669445 8 1 0 3.308587 1.434442 1.126341 9 6 0 -1.877189 0.332467 -0.553338 10 6 0 2.065320 -0.326869 0.821533 11 8 0 -2.052386 0.059424 -1.719402 12 8 0 1.734518 -0.927843 1.814989 13 8 0 -2.833540 0.088145 0.407821 14 8 0 2.219347 -0.939615 -0.400812 15 6 0 -4.050567 -0.576623 -0.023893 16 1 0 -4.293315 -0.322749 -1.062567 17 1 0 -3.893200 -1.653485 0.090032 18 1 0 -4.804411 -0.198636 0.674583 19 6 0 1.857641 -2.344354 -0.495357 20 1 0 2.550750 -2.734779 -1.247645 21 1 0 1.975292 -2.851691 0.469216 22 1 0 0.819139 -2.384964 -0.839676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095114 0.000000 3 C 1.472160 2.182434 0.000000 4 H 2.182352 2.622154 1.098765 0.000000 5 C 2.461685 3.235329 1.337868 2.137226 0.000000 6 H 2.746293 3.522552 2.145628 3.129067 1.096996 7 C 1.336416 2.129603 2.461522 3.218816 3.116318 8 H 2.143613 2.521124 3.475970 4.171584 4.159834 9 C 3.825963 4.545517 2.457800 2.720002 1.476171 10 C 2.470102 3.479315 2.912658 3.672284 3.103268 11 O 4.423205 5.101386 2.968717 2.772864 2.432854 12 O 3.392461 4.373926 3.709770 4.588646 3.488036 13 O 4.766742 5.464738 3.566317 4.015356 2.314310 14 O 3.006522 4.006684 3.115762 3.498515 3.484916 15 C 6.134484 6.829015 4.840920 5.093250 3.676275 16 H 6.355313 6.982517 4.951016 4.965764 3.983676 17 H 6.519945 7.332871 5.278449 5.562091 4.101765 18 H 6.727113 7.342128 5.513337 5.850512 4.297848 19 C 4.344488 5.388047 4.151266 4.461986 4.176478 20 H 4.967727 5.935311 4.844134 4.969527 5.061955 21 H 4.846161 5.904360 4.783891 5.274203 4.623851 22 H 4.485896 5.544969 3.926276 4.150998 3.745584 6 7 8 9 10 6 H 0.000000 7 C 3.092531 0.000000 8 H 4.022704 1.092100 0.000000 9 C 2.180396 4.487191 5.561290 0.000000 10 C 2.968807 1.486367 2.177346 4.227100 0.000000 11 O 3.313386 5.135094 6.223259 1.210351 4.853974 12 O 3.009463 2.430776 2.921014 4.499087 1.207293 13 O 2.415146 5.309107 6.328864 1.377725 4.933784 14 O 3.719234 2.326228 3.025688 4.292210 1.375976 15 C 3.852487 6.674912 7.715217 2.414607 6.179093 16 H 4.420034 7.032163 8.103577 2.554660 6.631899 17 H 4.198720 6.872325 7.904111 2.902107 6.148086 18 H 4.291066 7.292370 8.288050 3.218461 6.872499 19 C 4.360475 3.690771 4.360556 4.595399 2.418176 20 H 5.356948 4.309477 4.857214 5.431086 3.211724 21 H 4.551603 3.996498 4.536566 5.101577 2.550874 22 H 4.049947 4.118657 4.964921 3.838828 2.923754 11 12 13 14 15 11 O 0.000000 12 O 5.273258 0.000000 13 O 2.266298 4.886667 0.000000 14 O 4.580880 2.268254 5.219373 0.000000 15 C 2.696671 6.080464 1.452393 6.291713 0.000000 16 H 2.366274 6.706805 2.112301 6.575197 1.096459 17 H 3.097855 5.930703 2.063285 6.173635 1.094246 18 H 3.656693 6.677564 2.009412 7.144138 1.095000 19 C 4.750236 2.712814 5.360967 1.453638 6.184988 20 H 5.405458 3.648422 6.300797 2.012354 7.052133 21 H 5.430178 2.360142 5.636602 2.114840 6.459882 22 H 3.872286 3.163601 4.584167 2.059666 5.258292 16 17 18 19 20 16 H 0.000000 17 H 1.805391 0.000000 18 H 1.815024 1.813447 0.000000 19 C 6.499452 5.821697 7.096183 0.000000 20 H 7.259020 6.669562 8.014073 1.094883 0.000000 21 H 6.930898 6.001556 7.283217 1.096190 1.814506 22 H 5.517209 4.858555 6.220717 1.094848 1.813087 21 22 21 H 0.000000 22 H 1.807685 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4179909 0.5151591 0.4613945 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.7743660858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000024 -0.000005 0.000035 Rot= 1.000000 0.000029 0.000019 -0.000001 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) = -0.222758440897 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=1.58D-02 Max=1.58D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.63D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.11D-06 Max=3.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.76D-07 Max=4.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.49D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.17D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.07D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120307 -0.000104872 -0.000058665 2 1 -0.000017390 -0.000007712 -0.000007452 3 6 -0.000126454 -0.000141139 -0.000013590 4 1 -0.000017079 -0.000002214 0.000001790 5 6 -0.000104950 -0.000212927 -0.000040399 6 1 -0.000004206 -0.000033116 -0.000009121 7 6 -0.000008013 0.000009005 -0.000069648 8 1 -0.000003910 0.000012725 -0.000012085 9 6 -0.000228420 0.000066844 -0.000106722 10 6 0.000230474 -0.000027276 0.000062201 11 8 -0.000554412 0.000728656 -0.000142799 12 8 0.000724887 -0.000013249 0.000185182 13 8 -0.000158163 -0.000248130 -0.000061240 14 8 0.000151578 -0.000113766 0.000090994 15 6 -0.000296225 0.000216708 -0.000134785 16 1 -0.000025714 0.000055309 0.000021341 17 1 -0.000043214 0.000034524 -0.000053685 18 1 -0.000004253 -0.000000489 0.000004011 19 6 0.000461751 -0.000177277 0.000268666 20 1 0.000030314 -0.000004101 0.000014031 21 1 0.000067803 0.000002061 0.000014444 22 1 0.000045902 -0.000039564 0.000047529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728656 RMS 0.000186713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt186 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 37 Maximum DWI gradient std dev = 0.015943643 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 115 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 20.37580 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534426 1.953375 0.037015 2 1 0 1.747661 3.023305 -0.059419 3 6 0 0.284543 1.494450 -0.590801 4 1 0 0.223900 1.636550 -1.678722 5 6 0 -0.692378 0.905310 0.108076 6 1 0 -0.661698 0.779295 1.197315 7 6 0 2.367540 1.120636 0.668157 8 1 0 3.308170 1.437384 1.123964 9 6 0 -1.881292 0.333922 -0.554667 10 6 0 2.069625 -0.327256 0.822461 11 8 0 -2.060155 0.069373 -1.722130 12 8 0 1.744418 -0.928187 1.817805 13 8 0 -2.835653 0.084823 0.407267 14 8 0 2.221539 -0.941048 -0.399621 15 6 0 -4.056014 -0.572599 -0.026312 16 1 0 -4.300762 -0.309729 -1.062280 17 1 0 -3.901910 -1.650839 0.078623 18 1 0 -4.806684 -0.197661 0.677215 19 6 0 1.866272 -2.347678 -0.490441 20 1 0 2.558025 -2.735836 -1.245152 21 1 0 1.990644 -2.852922 0.474400 22 1 0 0.826492 -2.394025 -0.830071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095226 0.000000 3 C 1.472064 2.181853 0.000000 4 H 2.182111 2.620511 1.098837 0.000000 5 C 2.462142 3.235390 1.337867 2.137036 0.000000 6 H 2.747311 3.524198 2.145734 3.129018 1.096933 7 C 1.336366 2.129264 2.462436 3.220124 3.118198 8 H 2.143332 2.520065 3.476492 4.172221 4.161672 9 C 3.826204 4.543935 2.457431 2.718855 1.476220 10 C 2.470757 3.479602 2.915894 3.676840 3.107768 11 O 4.423242 5.098018 2.967888 2.770350 2.432952 12 O 3.393921 4.374730 3.715075 4.595166 3.496120 13 O 4.767196 5.464361 3.566344 4.014981 2.314377 14 O 3.006735 4.007043 3.117716 3.502952 3.486789 15 C 6.134947 6.827464 4.840638 5.092001 3.676455 16 H 6.354487 6.978415 4.949987 4.963928 3.983276 17 H 6.522716 7.333780 5.278954 5.560351 4.103152 18 H 6.726550 7.340074 5.512866 5.849918 4.297438 19 C 4.345962 5.389555 4.156186 4.470287 4.181726 20 H 4.967938 5.935517 4.846877 4.975328 5.065006 21 H 4.847672 5.905425 4.790102 5.283245 4.632182 22 H 4.489197 5.548866 3.933344 4.162795 3.751359 6 7 8 9 10 6 H 0.000000 7 C 3.093995 0.000000 8 H 4.024713 1.092187 0.000000 9 C 2.180643 4.490745 5.564705 0.000000 10 C 2.970706 1.486255 2.176890 4.235963 0.000000 11 O 3.314035 5.140342 6.228211 1.210351 4.866965 12 O 3.014946 2.430564 2.919359 4.513016 1.207305 13 O 2.415067 5.311703 6.331637 1.377741 4.940035 14 O 3.717907 2.326372 3.026386 4.299163 1.375973 15 C 3.853085 6.679175 7.719739 2.414613 6.189028 16 H 4.419788 7.036094 8.107275 2.554564 6.643372 17 H 4.201903 6.880016 7.912970 2.902280 6.161525 18 H 4.290204 7.294345 8.289982 3.218389 6.879063 19 C 4.360861 3.690910 4.360282 4.608616 2.418092 20 H 5.356156 4.309225 4.857077 5.441298 3.211669 21 H 4.555274 3.996092 4.534813 5.119262 2.550759 22 H 4.049069 4.119752 4.965548 3.853523 2.923658 11 12 13 14 15 11 O 0.000000 12 O 5.291601 0.000000 13 O 2.266267 4.898251 0.000000 14 O 4.593788 2.268212 5.222898 0.000000 15 C 2.696550 6.096903 1.452403 6.299427 0.000000 16 H 2.366314 6.724700 2.112293 6.586204 1.096463 17 H 3.097403 5.952142 2.063354 6.182972 1.094240 18 H 3.656718 6.689660 2.009386 7.148993 1.095004 19 C 4.772423 2.712527 5.369454 1.453640 6.199983 20 H 5.424416 3.648459 6.307009 2.012315 7.064749 21 H 5.456513 2.360078 5.650486 2.114825 6.481718 22 H 3.898311 3.162675 4.592058 2.059753 5.272807 16 17 18 19 20 16 H 0.000000 17 H 1.805358 0.000000 18 H 1.815036 1.813465 0.000000 19 C 6.520164 5.837922 7.107343 0.000000 20 H 7.277527 6.682840 8.023513 1.094887 0.000000 21 H 6.957802 6.026926 7.300357 1.096202 1.814522 22 H 5.539580 4.871943 6.231259 1.094824 1.813100 21 22 21 H 0.000000 22 H 1.807618 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4187682 0.5134584 0.4600743 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.6081062392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000030 -0.000009 0.000037 Rot= 1.000000 0.000029 0.000019 -0.000002 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) = -0.222832350619 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=1.58D-02 Max=1.59D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.63D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.11D-06 Max=3.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.75D-07 Max=4.55D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.17D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115882 -0.000104015 -0.000058073 2 1 -0.000016754 -0.000007710 -0.000007349 3 6 -0.000120645 -0.000139145 -0.000016712 4 1 -0.000015900 -0.000003131 0.000001122 5 6 -0.000105705 -0.000198429 -0.000041799 6 1 -0.000004834 -0.000030596 -0.000008699 7 6 -0.000009497 0.000006463 -0.000066139 8 1 -0.000004106 0.000012111 -0.000011433 9 6 -0.000223524 0.000069330 -0.000104820 10 6 0.000221527 -0.000027859 0.000060916 11 8 -0.000537588 0.000711852 -0.000132085 12 8 0.000696665 -0.000012919 0.000177203 13 8 -0.000154026 -0.000239415 -0.000062710 14 8 0.000149876 -0.000113545 0.000090439 15 6 -0.000283687 0.000203774 -0.000127777 16 1 -0.000024757 0.000053144 0.000022998 17 1 -0.000041022 0.000034618 -0.000052656 18 1 -0.000003130 -0.000002760 0.000003870 19 6 0.000451681 -0.000172279 0.000260449 20 1 0.000028561 -0.000003622 0.000013123 21 1 0.000066962 0.000002502 0.000012660 22 1 0.000045787 -0.000038369 0.000047472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711852 RMS 0.000180886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt187 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 39 Maximum DWI gradient std dev = 0.016891100 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 116 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 20.55299 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532173 1.951414 0.035866 2 1 0 1.743867 3.021716 -0.061105 3 6 0 0.282263 1.491778 -0.591157 4 1 0 0.220389 1.635788 -1.678829 5 6 0 -0.694322 0.901668 0.107367 6 1 0 -0.662643 0.772539 1.196150 7 6 0 2.367387 1.120775 0.666893 8 1 0 3.307693 1.440281 1.121651 9 6 0 -1.885427 0.335466 -0.556001 10 6 0 2.073895 -0.327669 0.823399 11 8 0 -2.067934 0.079406 -1.724793 12 8 0 1.754236 -0.928533 1.820592 13 8 0 -2.837779 0.081513 0.406677 14 8 0 2.223775 -0.942521 -0.398400 15 6 0 -4.061386 -0.568689 -0.028672 16 1 0 -4.308262 -0.296691 -1.061778 17 1 0 -3.910376 -1.648217 0.067054 18 1 0 -4.808855 -0.197108 0.680031 19 6 0 1.874987 -2.351007 -0.485526 20 1 0 2.565198 -2.736829 -1.242848 21 1 0 2.006327 -2.854173 0.479490 22 1 0 0.833900 -2.403122 -0.820201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095338 0.000000 3 C 1.471970 2.181273 0.000000 4 H 2.181874 2.618934 1.098908 0.000000 5 C 2.462592 3.235391 1.337866 2.136849 0.000000 6 H 2.748312 3.525731 2.145837 3.128969 1.096871 7 C 1.336315 2.128927 2.463346 3.221374 3.120119 8 H 2.143049 2.519007 3.477008 4.172812 4.163532 9 C 3.826431 4.542316 2.457066 2.717727 1.476269 10 C 2.471415 3.479891 2.919126 3.681277 3.112394 11 O 4.423245 5.094592 2.967044 2.767826 2.433050 12 O 3.395387 4.375540 3.720368 4.601562 3.504314 13 O 4.767652 5.463981 3.566397 4.014661 2.314443 14 O 3.006952 4.007400 3.119685 3.507240 3.488857 15 C 6.135387 6.825908 4.840372 5.090809 3.676625 16 H 6.353698 6.974342 4.949044 4.962249 3.982904 17 H 6.525308 7.334518 5.279302 5.558419 4.104453 18 H 6.726048 7.338138 5.512508 5.849532 4.297049 19 C 4.347435 5.391055 4.161120 4.478415 4.187214 20 H 4.968085 5.935650 4.849496 4.980762 5.068157 21 H 4.849257 5.906538 4.796454 5.292227 4.640940 22 H 4.492484 5.552759 3.940433 4.174498 3.757324 6 7 8 9 10 6 H 0.000000 7 C 3.095556 0.000000 8 H 4.026785 1.092274 0.000000 9 C 2.180886 4.494286 5.568090 0.000000 10 C 2.972885 1.486144 2.176433 4.244847 0.000000 11 O 3.314691 5.145550 6.233104 1.210351 4.879932 12 O 3.020742 2.430358 2.917709 4.526923 1.207316 13 O 2.414953 5.314277 6.334372 1.377758 4.946275 14 O 3.716911 2.326514 3.027075 4.306231 1.375973 15 C 3.853639 6.683354 7.724152 2.414616 6.198854 16 H 4.419505 7.040015 8.110931 2.554518 6.654832 17 H 4.205078 6.887484 7.921585 2.902346 6.174739 18 H 4.289250 7.296262 8.291828 3.218360 6.885481 19 C 4.361667 3.691043 4.359992 4.621993 2.418004 20 H 5.355683 4.308985 4.856996 5.451497 3.211668 21 H 4.559610 3.995710 4.533019 5.137294 2.550698 22 H 4.048473 4.120787 4.966104 3.868386 2.923442 11 12 13 14 15 11 O 0.000000 12 O 5.309866 0.000000 13 O 2.266237 4.909781 0.000000 14 O 4.606779 2.268168 5.226483 0.000000 15 C 2.696424 6.113160 1.452413 6.307114 0.000000 16 H 2.366455 6.742490 2.112278 6.597323 1.096466 17 H 3.096770 5.973330 2.063437 6.192129 1.094234 18 H 3.656814 6.701494 2.009351 7.153777 1.095008 19 C 4.794717 2.712230 5.378043 1.453642 6.214974 20 H 5.443286 3.648597 6.313173 2.012263 7.077194 21 H 5.483097 2.360126 5.664709 2.114802 6.503753 22 H 3.924522 3.161522 4.599986 2.059860 5.287295 16 17 18 19 20 16 H 0.000000 17 H 1.805324 0.000000 18 H 1.815050 1.813483 0.000000 19 C 6.541013 5.854032 7.118395 0.000000 20 H 7.295993 6.695818 8.032702 1.094892 0.000000 21 H 6.985003 6.052422 7.317576 1.096212 1.814540 22 H 5.562126 4.885208 6.241625 1.094799 1.813114 21 22 21 H 0.000000 22 H 1.807548 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4195459 0.5117658 0.4587557 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.4418094164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000035 -0.000013 0.000038 Rot= 1.000000 0.000029 0.000018 -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) = -0.222903941445 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=1.58D-02 Max=1.59D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.64D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.10D-06 Max=3.17D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.74D-07 Max=4.51D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.05D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111451 -0.000103003 -0.000057466 2 1 -0.000016119 -0.000007693 -0.000007248 3 6 -0.000115005 -0.000136976 -0.000019536 4 1 -0.000014771 -0.000003984 0.000000501 5 6 -0.000106202 -0.000184338 -0.000042864 6 1 -0.000005407 -0.000028165 -0.000008264 7 6 -0.000010759 0.000004052 -0.000062869 8 1 -0.000004269 0.000011506 -0.000010826 9 6 -0.000218529 0.000071590 -0.000102758 10 6 0.000212747 -0.000028345 0.000059533 11 8 -0.000520731 0.000694769 -0.000121594 12 8 0.000668793 -0.000012477 0.000169400 13 8 -0.000149872 -0.000230784 -0.000064006 14 8 0.000148027 -0.000113243 0.000089716 15 6 -0.000271474 0.000191030 -0.000121232 16 1 -0.000023789 0.000050958 0.000024659 17 1 -0.000038901 0.000034784 -0.000051649 18 1 -0.000002000 -0.000004997 0.000003602 19 6 0.000441221 -0.000167336 0.000252359 20 1 0.000026750 -0.000003174 0.000012290 21 1 0.000066042 0.000002982 0.000010842 22 1 0.000045699 -0.000037157 0.000047409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694769 RMS 0.000175103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt188 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 41 Maximum DWI gradient std dev = 0.017951324 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 117 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 20.73018 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529934 1.949409 0.034690 2 1 0 1.740099 3.020077 -0.062821 3 6 0 0.280018 1.489061 -0.591577 4 1 0 0.217019 1.634794 -1.679028 5 6 0 -0.696337 0.898182 0.106617 6 1 0 -0.663754 0.766134 1.194960 7 6 0 2.367205 1.120873 0.665649 8 1 0 3.307160 1.443133 1.119399 9 6 0 -1.889593 0.337099 -0.557339 10 6 0 2.078130 -0.328108 0.824345 11 8 0 -2.075718 0.089519 -1.727387 12 8 0 1.763967 -0.928880 1.823351 13 8 0 -2.839919 0.078217 0.406052 14 8 0 2.226056 -0.944035 -0.397152 15 6 0 -4.066679 -0.564898 -0.030978 16 1 0 -4.315816 -0.283635 -1.061059 17 1 0 -3.918595 -1.645619 0.055309 18 1 0 -4.810924 -0.196996 0.683025 19 6 0 1.883782 -2.354341 -0.480610 20 1 0 2.572255 -2.737761 -1.240738 21 1 0 2.022344 -2.855442 0.484480 22 1 0 0.841360 -2.412254 -0.810056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095449 0.000000 3 C 1.471877 2.180695 0.000000 4 H 2.181641 2.617424 1.098980 0.000000 5 C 2.463033 3.235331 1.337864 2.136666 0.000000 6 H 2.749297 3.527150 2.145937 3.128920 1.096809 7 C 1.336265 2.128592 2.464251 3.222565 3.122082 8 H 2.142765 2.517951 3.477519 4.173355 4.165415 9 C 3.826644 4.540659 2.456705 2.716618 1.476317 10 C 2.472075 3.480183 2.922353 3.685593 3.117144 11 O 4.423215 5.091111 2.966188 2.765296 2.433146 12 O 3.396855 4.376354 3.725644 4.607833 3.512610 13 O 4.768111 5.463603 3.566476 4.014395 2.314509 14 O 3.007173 4.007757 3.121670 3.511381 3.491121 15 C 6.135807 6.824349 4.840123 5.089674 3.676785 16 H 6.352947 6.970301 4.948186 4.960731 3.982561 17 H 6.527719 7.335087 5.279491 5.556288 4.105668 18 H 6.725613 7.336331 5.512267 5.849356 4.296684 19 C 4.348909 5.392547 4.166067 4.486369 4.192942 20 H 4.968169 5.935711 4.851988 4.985827 5.071404 21 H 4.850914 5.907701 4.802948 5.301149 4.650129 22 H 4.495757 5.556646 3.947543 4.186109 3.763480 6 7 8 9 10 6 H 0.000000 7 C 3.097213 0.000000 8 H 4.028920 1.092362 0.000000 9 C 2.181125 4.497814 5.571445 0.000000 10 C 2.975340 1.486034 2.175975 4.253749 0.000000 11 O 3.315353 5.150717 6.237936 1.210352 4.892873 12 O 3.026843 2.430156 2.916065 4.540803 1.207326 13 O 2.414809 5.316829 6.337069 1.377774 4.952502 14 O 3.716249 2.326653 3.027752 4.313413 1.375974 15 C 3.854150 6.687450 7.728458 2.414614 6.208569 16 H 4.419184 7.043929 8.114548 2.554526 6.666278 17 H 4.208247 6.894728 7.929956 2.902302 6.187726 18 H 4.288206 7.298124 8.293596 3.218374 6.891750 19 C 4.362894 3.691168 4.359684 4.635526 2.417913 20 H 5.355526 4.308760 4.856975 5.461674 3.211722 21 H 4.564616 3.995352 4.531183 5.155673 2.550693 22 H 4.048161 4.121759 4.966586 3.883415 2.923103 11 12 13 14 15 11 O 0.000000 12 O 5.328045 0.000000 13 O 2.266207 4.921255 0.000000 14 O 4.619851 2.268124 5.230128 0.000000 15 C 2.696292 6.129230 1.452423 6.314772 0.000000 16 H 2.366701 6.760172 2.112255 6.608554 1.096468 17 H 3.095950 5.994264 2.063534 6.201103 1.094228 18 H 3.656983 6.713061 2.009307 7.158487 1.095012 19 C 4.817111 2.711924 5.386731 1.453644 6.229950 20 H 5.462050 3.648838 6.319278 2.012199 7.089450 21 H 5.509925 2.360291 5.679270 2.114769 6.525986 22 H 3.950913 3.160132 4.607947 2.059985 5.301748 16 17 18 19 20 16 H 0.000000 17 H 1.805288 0.000000 18 H 1.815066 1.813501 0.000000 19 C 6.561994 5.870015 7.129325 0.000000 20 H 7.314406 6.708475 8.041621 1.094897 0.000000 21 H 7.012500 6.078043 7.334869 1.096221 1.814560 22 H 5.584844 4.898342 6.251797 1.094776 1.813130 21 22 21 H 0.000000 22 H 1.807475 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4203238 0.5100818 0.4574387 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.2755182546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000040 -0.000017 0.000039 Rot= 1.000000 0.000029 0.000017 -0.000004 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) = -0.222973236404 A.U. after 10 cycles NFock= 9 Conv=0.82D-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=1.59D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.64D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.10D-06 Max=3.14D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.73D-07 Max=4.47D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.04D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107026 -0.000101841 -0.000056832 2 1 -0.000015486 -0.000007663 -0.000007147 3 6 -0.000109536 -0.000134633 -0.000022065 4 1 -0.000013691 -0.000004770 -0.000000069 5 6 -0.000106444 -0.000170682 -0.000043614 6 1 -0.000005927 -0.000025824 -0.000007822 7 6 -0.000011806 0.000001783 -0.000059833 8 1 -0.000004398 0.000010912 -0.000010261 9 6 -0.000213427 0.000073618 -0.000100543 10 6 0.000204133 -0.000028744 0.000058057 11 8 -0.000503855 0.000677417 -0.000111343 12 8 0.000641284 -0.000011929 0.000161769 13 8 -0.000145698 -0.000222248 -0.000065129 14 8 0.000146027 -0.000112849 0.000088831 15 6 -0.000259589 0.000178510 -0.000115132 16 1 -0.000022810 0.000048748 0.000026327 17 1 -0.000036851 0.000035035 -0.000050657 18 1 -0.000000858 -0.000007200 0.000003202 19 6 0.000430390 -0.000162456 0.000244401 20 1 0.000024882 -0.000002757 0.000011537 21 1 0.000065040 0.000003500 0.000008985 22 1 0.000045646 -0.000035927 0.000047339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677417 RMS 0.000169365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt189 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 41 Maximum DWI gradient std dev = 0.019139408 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 118 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 20.90737 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527711 1.947361 0.033488 2 1 0 1.736360 3.018390 -0.064571 3 6 0 0.277805 1.486301 -0.592061 4 1 0 0.213790 1.633569 -1.679318 5 6 0 -0.698420 0.894855 0.105830 6 1 0 -0.665030 0.760084 1.193753 7 6 0 2.366996 1.120929 0.664423 8 1 0 3.306576 1.445937 1.117200 9 6 0 -1.893790 0.338822 -0.558679 10 6 0 2.082329 -0.328572 0.825297 11 8 0 -2.083507 0.099712 -1.729912 12 8 0 1.773609 -0.929226 1.826080 13 8 0 -2.842073 0.074934 0.405392 14 8 0 2.228383 -0.945591 -0.395877 15 6 0 -4.071895 -0.561229 -0.033235 16 1 0 -4.323425 -0.270559 -1.060118 17 1 0 -3.926561 -1.643047 0.043377 18 1 0 -4.812890 -0.197340 0.686190 19 6 0 1.892653 -2.357681 -0.475693 20 1 0 2.579177 -2.738636 -1.238825 21 1 0 2.038697 -2.856725 0.489368 22 1 0 0.848866 -2.421417 -0.799624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095561 0.000000 3 C 1.471785 2.180120 0.000000 4 H 2.181412 2.615981 1.099051 0.000000 5 C 2.463465 3.235211 1.337862 2.136487 0.000000 6 H 2.750264 3.528455 2.146033 3.128871 1.096747 7 C 1.336214 2.128260 2.465151 3.223696 3.124086 8 H 2.142480 2.516897 3.478025 4.173852 4.167320 9 C 3.826843 4.538966 2.456348 2.715528 1.476365 10 C 2.472738 3.480476 2.925573 3.689788 3.122014 11 O 4.423153 5.087576 2.965321 2.762761 2.433241 12 O 3.398324 4.377171 3.730899 4.613976 3.521003 13 O 4.768575 5.463227 3.566582 4.014181 2.314574 14 O 3.007401 4.008116 3.123674 3.515377 3.493583 15 C 6.136209 6.822791 4.839892 5.088597 3.676935 16 H 6.352239 6.966297 4.947419 4.959378 3.982246 17 H 6.529947 7.335484 5.279516 5.553953 4.106792 18 H 6.725250 7.334660 5.512146 5.849390 4.296344 19 C 4.350383 5.394033 4.171028 4.494149 4.198907 20 H 4.968191 5.935702 4.854350 4.990518 5.074741 21 H 4.852646 5.908911 4.809585 5.310012 4.659749 22 H 4.499014 5.560526 3.954675 4.197630 3.769828 6 7 8 9 10 6 H 0.000000 7 C 3.098965 0.000000 8 H 4.031117 1.092450 0.000000 9 C 2.181359 4.501329 5.574771 0.000000 10 C 2.978071 1.485924 2.175516 4.262666 0.000000 11 O 3.316019 5.155842 6.242704 1.210352 4.905783 12 O 3.033243 2.429958 2.914429 4.554649 1.207336 13 O 2.414635 5.319361 6.339732 1.377791 4.958717 14 O 3.715923 2.326791 3.028417 4.320709 1.375976 15 C 3.854620 6.691465 7.732661 2.414607 6.218173 16 H 4.418825 7.047838 8.118127 2.554587 6.677712 17 H 4.211412 6.901748 7.938084 2.902143 6.200484 18 H 4.287077 7.299937 8.295291 3.218434 6.897870 19 C 4.364544 3.691287 4.359358 4.649211 2.417817 20 H 5.355684 4.308552 4.857017 5.471816 3.211832 21 H 4.570295 3.995017 4.529303 5.174396 2.550747 22 H 4.048133 4.122665 4.966988 3.898607 2.922635 11 12 13 14 15 11 O 0.000000 12 O 5.346132 0.000000 13 O 2.266176 4.932668 0.000000 14 O 4.633001 2.268078 5.233834 0.000000 15 C 2.696153 6.145111 1.452432 6.322400 0.000000 16 H 2.367057 6.777743 2.112224 6.619900 1.096469 17 H 3.094933 6.014940 2.063645 6.209889 1.094222 18 H 3.657228 6.724356 2.009254 7.163119 1.095017 19 C 4.839596 2.711608 5.395512 1.453645 6.244905 20 H 5.480694 3.649184 6.325312 2.012120 7.101500 21 H 5.536992 2.360577 5.694172 2.114728 6.548415 22 H 3.977479 3.158497 4.615936 2.060131 5.316158 16 17 18 19 20 16 H 0.000000 17 H 1.805250 0.000000 18 H 1.815084 1.813521 0.000000 19 C 6.583104 5.885863 7.140123 0.000000 20 H 7.332752 6.720787 8.050250 1.094902 0.000000 21 H 7.040295 6.103787 7.352231 1.096229 1.814584 22 H 5.607731 4.911335 6.261761 1.094752 1.813146 21 22 21 H 0.000000 22 H 1.807399 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4211019 0.5084068 0.4561238 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.1092788417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000045 -0.000021 0.000040 Rot= 1.000000 0.000029 0.000017 -0.000005 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) = -0.223040258717 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=1.59D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.65D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.09D-06 Max=3.11D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.72D-07 Max=4.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.03D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102607 -0.000100525 -0.000056174 2 1 -0.000014855 -0.000007618 -0.000007045 3 6 -0.000104248 -0.000132126 -0.000024296 4 1 -0.000012664 -0.000005495 -0.000000588 5 6 -0.000106407 -0.000157460 -0.000044069 6 1 -0.000006393 -0.000023575 -0.000007376 7 6 -0.000012658 -0.000000365 -0.000057010 8 1 -0.000004500 0.000010328 -0.000009735 9 6 -0.000208245 0.000075403 -0.000098197 10 6 0.000195689 -0.000029033 0.000056489 11 8 -0.000486970 0.000659795 -0.000101342 12 8 0.000614146 -0.000011282 0.000154307 13 8 -0.000141498 -0.000213807 -0.000066083 14 8 0.000143884 -0.000112368 0.000087788 15 6 -0.000248031 0.000166226 -0.000109456 16 1 -0.000021815 0.000046516 0.000028011 17 1 -0.000034885 0.000035374 -0.000049682 18 1 0.000000305 -0.000009361 0.000002674 19 6 0.000419204 -0.000157637 0.000236570 20 1 0.000022958 -0.000002366 0.000010867 21 1 0.000063957 0.000004058 0.000007086 22 1 0.000045632 -0.000034684 0.000047261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659795 RMS 0.000163672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt190 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 44 Maximum DWI gradient std dev = 0.020481691 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 119 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 21.08456 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525506 1.945271 0.032258 2 1 0 1.732652 3.016655 -0.066354 3 6 0 0.275625 1.483501 -0.592605 4 1 0 0.210699 1.632116 -1.679697 5 6 0 -0.700572 0.891688 0.105009 6 1 0 -0.666467 0.754390 1.192532 7 6 0 2.366763 1.120944 0.663212 8 1 0 3.305944 1.448691 1.115051 9 6 0 -1.898015 0.340634 -0.560016 10 6 0 2.086491 -0.329062 0.826255 11 8 0 -2.091296 0.109981 -1.732363 12 8 0 1.783156 -0.929571 1.828781 13 8 0 -2.844240 0.071666 0.404697 14 8 0 2.230754 -0.947189 -0.394576 15 6 0 -4.077030 -0.557688 -0.035447 16 1 0 -4.331092 -0.257461 -1.058952 17 1 0 -3.934270 -1.640500 0.031241 18 1 0 -4.814752 -0.198159 0.689521 19 6 0 1.901593 -2.361026 -0.470775 20 1 0 2.585947 -2.739459 -1.237112 21 1 0 2.055388 -2.858020 0.494148 22 1 0 0.856417 -2.430609 -0.788892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095672 0.000000 3 C 1.471696 2.179548 0.000000 4 H 2.181186 2.614606 1.099122 0.000000 5 C 2.463889 3.235031 1.337860 2.136311 0.000000 6 H 2.751214 3.529647 2.146126 3.128822 1.096686 7 C 1.336163 2.127929 2.466046 3.224768 3.126130 8 H 2.142193 2.515845 3.478525 4.174303 4.169246 9 C 3.827028 4.537238 2.455996 2.714459 1.476411 10 C 2.473403 3.480771 2.928785 3.693861 3.127003 11 O 4.423057 5.083986 2.964443 2.760227 2.433335 12 O 3.399793 4.377988 3.736131 4.619986 3.529487 13 O 4.769044 5.462855 3.566713 4.014020 2.314640 14 O 3.007638 4.008478 3.125700 3.519229 3.496245 15 C 6.136595 6.821238 4.839678 5.087576 3.677076 16 H 6.351575 6.962332 4.946743 4.958195 3.981962 17 H 6.531991 7.335708 5.279373 5.551405 4.107825 18 H 6.724965 7.333135 5.512147 5.849638 4.296033 19 C 4.351859 5.395512 4.176003 4.501755 4.205109 20 H 4.968151 5.935624 4.856579 4.994832 5.078161 21 H 4.854453 5.910171 4.816367 5.318815 4.669802 22 H 4.502254 5.564398 3.961831 4.209064 3.776365 6 7 8 9 10 6 H 0.000000 7 C 3.100811 0.000000 8 H 4.033375 1.092538 0.000000 9 C 2.181589 4.504831 5.578067 0.000000 10 C 2.981075 1.485816 2.175057 4.271595 0.000000 11 O 3.316687 5.160922 6.247409 1.210354 4.918658 12 O 3.039932 2.429765 2.912803 4.568455 1.207345 13 O 2.414433 5.321876 6.342363 1.377809 4.964917 14 O 3.715936 2.326926 3.029067 4.328116 1.375980 15 C 3.855051 6.695401 7.736764 2.414594 6.227664 16 H 4.418427 7.051745 8.121672 2.554705 6.689133 17 H 4.214574 6.908544 7.945970 2.901864 6.213009 18 H 4.285865 7.301704 8.296921 3.218540 6.903839 19 C 4.366617 3.691398 4.359013 4.663040 2.417716 20 H 5.356151 4.308361 4.857125 5.481910 3.212001 21 H 4.576652 3.994707 4.527380 5.193461 2.550861 22 H 4.048387 4.123503 4.967308 3.913957 2.922034 11 12 13 14 15 11 O 0.000000 12 O 5.364121 0.000000 13 O 2.266146 4.944014 0.000000 14 O 4.646225 2.268032 5.237601 0.000000 15 C 2.696006 6.160797 1.452441 6.329994 0.000000 16 H 2.367526 6.795201 2.112184 6.631361 1.096470 17 H 3.093709 6.035356 2.063770 6.218482 1.094217 18 H 3.657552 6.735374 2.009191 7.167668 1.095022 19 C 4.862165 2.711282 5.404384 1.453647 6.259830 20 H 5.499199 3.649639 6.331262 2.012029 7.113324 21 H 5.564295 2.360989 5.709414 2.114676 6.571039 22 H 4.004217 3.156607 4.623947 2.060297 5.330517 16 17 18 19 20 16 H 0.000000 17 H 1.805210 0.000000 18 H 1.815104 1.813541 0.000000 19 C 6.604339 5.901565 7.150774 0.000000 20 H 7.351019 6.732730 8.058564 1.094908 0.000000 21 H 7.068391 6.129652 7.369658 1.096236 1.814610 22 H 5.630786 4.924182 6.271498 1.094729 1.813164 21 22 21 H 0.000000 22 H 1.807319 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4218800 0.5067416 0.4548112 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.9431406429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000050 -0.000026 0.000041 Rot= 1.000000 0.000029 0.000016 -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) = -0.223105031733 A.U. after 10 cycles NFock= 9 Conv=0.85D-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=1.59D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.65D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.08D-06 Max=3.08D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.71D-07 Max=4.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.02D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098214 -0.000099054 -0.000055478 2 1 -0.000014228 -0.000007558 -0.000006943 3 6 -0.000099140 -0.000129457 -0.000026235 4 1 -0.000011686 -0.000006156 -0.000001054 5 6 -0.000106106 -0.000144701 -0.000044249 6 1 -0.000006804 -0.000021420 -0.000006930 7 6 -0.000013317 -0.000002372 -0.000054398 8 1 -0.000004571 0.000009756 -0.000009250 9 6 -0.000202963 0.000076938 -0.000095730 10 6 0.000187411 -0.000029229 0.000054832 11 8 -0.000470095 0.000641917 -0.000091606 12 8 0.000587389 -0.000010551 0.000147014 13 8 -0.000137269 -0.000205482 -0.000066866 14 8 0.000141591 -0.000111785 0.000086598 15 6 -0.000236811 0.000154216 -0.000104183 16 1 -0.000020807 0.000044255 0.000029718 17 1 -0.000032994 0.000035821 -0.000048716 18 1 0.000001491 -0.000011482 0.000002008 19 6 0.000407688 -0.000152889 0.000228867 20 1 0.000020979 -0.000002003 0.000010288 21 1 0.000062787 0.000004656 0.000005139 22 1 0.000045668 -0.000033422 0.000047173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641917 RMS 0.000158027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt191 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.021985194 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 120 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 21.26175 # OF POINTS ALONG THE PATH = 191 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523320 1.943140 0.031001 2 1 0 1.728977 3.014872 -0.068173 3 6 0 0.273479 1.480661 -0.593209 4 1 0 0.207747 1.630436 -1.680165 5 6 0 -0.702791 0.888685 0.104160 6 1 0 -0.668065 0.749056 1.191305 7 6 0 2.366508 1.120916 0.662013 8 1 0 3.305270 1.451395 1.112946 9 6 0 -1.902267 0.342536 -0.561350 10 6 0 2.090617 -0.329575 0.827215 11 8 0 -2.099084 0.120325 -1.734741 12 8 0 1.792605 -0.929911 1.831451 13 8 0 -2.846419 0.068413 0.403968 14 8 0 2.233171 -0.948831 -0.393250 15 6 0 -4.082085 -0.554278 -0.037618 16 1 0 -4.338818 -0.244340 -1.057554 17 1 0 -3.941717 -1.637977 0.018886 18 1 0 -4.816508 -0.199470 0.693012 19 6 0 1.910597 -2.364375 -0.465853 20 1 0 2.592546 -2.740234 -1.235602 21 1 0 2.072421 -2.859322 0.498815 22 1 0 0.864007 -2.439827 -0.777847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095783 0.000000 3 C 1.471607 2.178978 0.000000 4 H 2.180965 2.613298 1.099194 0.000000 5 C 2.464305 3.234791 1.337857 2.136139 0.000000 6 H 2.752147 3.530725 2.146216 3.128773 1.096625 7 C 1.336112 2.127601 2.466935 3.225780 3.128215 8 H 2.141906 2.514797 3.479020 4.174707 4.171192 9 C 3.827200 4.535476 2.455649 2.713409 1.476456 10 C 2.474069 3.481068 2.931988 3.697810 3.132107 11 O 4.422930 5.080345 2.963556 2.757695 2.433427 12 O 3.401258 4.378805 3.741334 4.625862 3.538054 13 O 4.769520 5.462489 3.566871 4.013908 2.314707 14 O 3.007885 4.008844 3.127748 3.522940 3.499107 15 C 6.136967 6.819693 4.839483 5.086609 3.677209 16 H 6.350959 6.958411 4.946163 4.957185 3.981710 17 H 6.533849 7.335759 5.279057 5.548635 4.108763 18 H 6.724764 7.331765 5.512274 5.850099 4.295753 19 C 4.353336 5.396985 4.180991 4.509187 4.211545 20 H 4.968050 5.935478 4.858673 4.998766 5.081659 21 H 4.856336 5.911479 4.823294 5.327559 4.680289 22 H 4.505477 5.568263 3.969010 4.220414 3.783091 6 7 8 9 10 6 H 0.000000 7 C 3.102751 0.000000 8 H 4.035692 1.092626 0.000000 9 C 2.181814 4.508318 5.581332 0.000000 10 C 2.984349 1.485709 2.174598 4.280534 0.000000 11 O 3.317357 5.165958 6.252048 1.210355 4.931493 12 O 3.046902 2.429576 2.911189 4.582215 1.207354 13 O 2.414208 5.324374 6.344963 1.377826 4.971102 14 O 3.716289 2.327060 3.029704 4.335635 1.375985 15 C 3.855445 6.699261 7.740770 2.414576 6.237041 16 H 4.417989 7.055652 8.125187 2.554882 6.700542 17 H 4.217735 6.915114 7.953616 2.901459 6.225301 18 H 4.284574 7.303430 8.298492 3.218695 6.909654 19 C 4.369111 3.691503 4.358649 4.677009 2.417611 20 H 5.356922 4.308192 4.857304 5.491942 3.212230 21 H 4.583688 3.994423 4.525412 5.212867 2.551038 22 H 4.048923 4.124269 4.967541 3.929463 2.921294 11 12 13 14 15 11 O 0.000000 12 O 5.382003 0.000000 13 O 2.266115 4.955290 0.000000 14 O 4.659520 2.267984 5.241428 0.000000 15 C 2.695850 6.176285 1.452450 6.337555 0.000000 16 H 2.368115 6.812540 2.112135 6.642939 1.096469 17 H 3.092269 6.055510 2.063912 6.226879 1.094211 18 H 3.657956 6.746107 2.009119 7.172132 1.095028 19 C 4.884808 2.710944 5.413340 1.453648 6.274717 20 H 5.517547 3.650204 6.337115 2.011923 7.124905 21 H 5.591826 2.361534 5.724999 2.114615 6.593855 22 H 4.031120 3.154453 4.631977 2.060484 5.344816 16 17 18 19 20 16 H 0.000000 17 H 1.805169 0.000000 18 H 1.815126 1.813562 0.000000 19 C 6.625696 5.917112 7.161265 0.000000 20 H 7.369192 6.744280 8.066543 1.094914 0.000000 21 H 7.096788 6.155638 7.387142 1.096241 1.814639 22 H 5.654006 4.936875 6.280993 1.094707 1.813183 21 22 21 H 0.000000 22 H 1.807237 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4226582 0.5050864 0.4535012 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.7771573519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000055 -0.000030 0.000042 Rot= 1.000000 0.000029 0.000015 -0.000007 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) = -0.223167578897 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=1.59D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.66D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.08D-06 Max=3.05D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.71D-07 Max=4.42D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.00D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093848 -0.000097436 -0.000054746 2 1 -0.000013606 -0.000007485 -0.000006838 3 6 -0.000094214 -0.000126633 -0.000027884 4 1 -0.000010760 -0.000006753 -0.000001466 5 6 -0.000105533 -0.000132414 -0.000044176 6 1 -0.000007162 -0.000019360 -0.000006488 7 6 -0.000013800 -0.000004246 -0.000051980 8 1 -0.000004615 0.000009196 -0.000008799 9 6 -0.000197593 0.000078212 -0.000093151 10 6 0.000179297 -0.000029327 0.000053096 11 8 -0.000453243 0.000623791 -0.000082148 12 8 0.000561026 -0.000009736 0.000139885 13 8 -0.000133010 -0.000197268 -0.000067484 14 8 0.000139154 -0.000111098 0.000085263 15 6 -0.000225926 0.000142492 -0.000099293 16 1 -0.000019782 0.000041964 0.000031455 17 1 -0.000031187 0.000036383 -0.000047754 18 1 0.000002710 -0.000013557 0.000001201 19 6 0.000395855 -0.000148212 0.000221287 20 1 0.000018947 -0.000001663 0.000009805 21 1 0.000061530 0.000005292 0.000003141 22 1 0.000045761 -0.000032144 0.000047074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623791 RMS 0.000152430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt192 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.023680574 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 121 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 21.43894 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521155 1.940970 0.029715 2 1 0 1.725338 3.013044 -0.070028 3 6 0 0.271365 1.477785 -0.593870 4 1 0 0.204930 1.628532 -1.680721 5 6 0 -0.705077 0.885845 0.103285 6 1 0 -0.669821 0.744082 1.190076 7 6 0 2.366233 1.120846 0.660823 8 1 0 3.304557 1.454046 1.110878 9 6 0 -1.906545 0.344528 -0.562677 10 6 0 2.094706 -0.330113 0.828177 11 8 0 -2.106868 0.130740 -1.737041 12 8 0 1.801952 -0.930244 1.834090 13 8 0 -2.848610 0.065175 0.403205 14 8 0 2.235632 -0.950516 -0.391901 15 6 0 -4.087057 -0.551002 -0.039752 16 1 0 -4.346606 -0.231194 -1.055919 17 1 0 -3.948900 -1.635475 0.006295 18 1 0 -4.818155 -0.201291 0.696655 19 6 0 1.919660 -2.367729 -0.460928 20 1 0 2.598955 -2.740966 -1.234300 21 1 0 2.089798 -2.860628 0.503362 22 1 0 0.871633 -2.449067 -0.766476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095894 0.000000 3 C 1.471521 2.178410 0.000000 4 H 2.180747 2.612058 1.099265 0.000000 5 C 2.464712 3.234491 1.337855 2.135971 0.000000 6 H 2.753063 3.531691 2.146302 3.128724 1.096565 7 C 1.336060 2.127276 2.467819 3.226733 3.130338 8 H 2.141619 2.513752 3.479509 4.175064 4.173159 9 C 3.827359 4.533680 2.455307 2.712381 1.476501 10 C 2.474737 3.481366 2.935181 3.701637 3.137325 11 O 4.422771 5.076654 2.962661 2.755170 2.433516 12 O 3.402718 4.379619 3.746504 4.631600 3.546697 13 O 4.770005 5.462132 3.567053 4.013843 2.314776 14 O 3.008144 4.009216 3.129822 3.526514 3.502171 15 C 6.137328 6.818158 4.839304 5.085696 3.677334 16 H 6.350395 6.954536 4.945680 4.956353 3.981491 17 H 6.535518 7.335634 5.278562 5.545634 4.109604 18 H 6.724652 7.330557 5.512528 5.850774 4.295506 19 C 4.354816 5.398452 4.185992 4.516447 4.218213 20 H 4.967888 5.935265 4.860626 5.002316 5.085225 21 H 4.858296 5.912837 4.830367 5.336245 4.691209 22 H 4.508683 5.572119 3.976214 4.231684 3.790004 6 7 8 9 10 6 H 0.000000 7 C 3.104784 0.000000 8 H 4.038069 1.092714 0.000000 9 C 2.182034 4.511790 5.584568 0.000000 10 C 2.987888 1.485604 2.174139 4.289478 0.000000 11 O 3.318027 5.170947 6.256620 1.210357 4.944285 12 O 3.054143 2.429391 2.909587 4.595921 1.207362 13 O 2.413960 5.326856 6.347537 1.377844 4.977271 14 O 3.716985 2.327193 3.030324 4.343263 1.375991 15 C 3.855804 6.703047 7.744684 2.414552 6.246302 16 H 4.417511 7.059563 8.128674 2.555121 6.711938 17 H 4.220898 6.921460 7.961022 2.900923 6.237357 18 H 4.283208 7.305119 8.300011 3.218900 6.915312 19 C 4.372024 3.691600 4.358265 4.691112 2.417501 20 H 5.357990 4.308044 4.857557 5.501897 3.212521 21 H 4.591406 3.994165 4.523398 5.232611 2.551281 22 H 4.049737 4.124959 4.967682 3.945120 2.920409 11 12 13 14 15 11 O 0.000000 12 O 5.399772 0.000000 13 O 2.266084 4.966490 0.000000 14 O 4.672882 2.267935 5.245316 0.000000 15 C 2.695684 6.191571 1.452459 6.345079 0.000000 16 H 2.368829 6.829759 2.112078 6.654638 1.096467 17 H 3.090601 6.075400 2.064070 6.235075 1.094207 18 H 3.658443 6.756549 2.009036 7.176504 1.095033 19 C 4.907518 2.710595 5.422374 1.453649 6.289558 20 H 5.535721 3.650883 6.342855 2.011803 7.136221 21 H 5.619581 2.362218 5.740926 2.114543 6.616864 22 H 4.058185 3.152025 4.640019 2.060693 5.359047 16 17 18 19 20 16 H 0.000000 17 H 1.805125 0.000000 18 H 1.815150 1.813583 0.000000 19 C 6.647171 5.932494 7.171583 0.000000 20 H 7.387259 6.755412 8.074160 1.094921 0.000000 21 H 7.125488 6.181743 7.404678 1.096245 1.814671 22 H 5.677390 4.949408 6.290226 1.094685 1.813203 21 22 21 H 0.000000 22 H 1.807151 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4234361 0.5034420 0.4521942 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.6113861943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000060 -0.000035 0.000043 Rot= 1.000000 0.000028 0.000015 -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) = -0.223227923735 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=1.59D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.66D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.07D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.70D-07 Max=4.42D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.07D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.00D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089523 -0.000095677 -0.000053963 2 1 -0.000012990 -0.000007398 -0.000006731 3 6 -0.000089466 -0.000123659 -0.000029253 4 1 -0.000009885 -0.000007283 -0.000001824 5 6 -0.000104708 -0.000120625 -0.000043880 6 1 -0.000007466 -0.000017397 -0.000006054 7 6 -0.000014115 -0.000005960 -0.000049750 8 1 -0.000004629 0.000008649 -0.000008386 9 6 -0.000192120 0.000079234 -0.000090468 10 6 0.000171343 -0.000029346 0.000051281 11 8 -0.000436429 0.000605427 -0.000072978 12 8 0.000535064 -0.000008854 0.000132921 13 8 -0.000128715 -0.000189191 -0.000067935 14 8 0.000136565 -0.000110297 0.000083793 15 6 -0.000215388 0.000131090 -0.000094761 16 1 -0.000018739 0.000039634 0.000033227 17 1 -0.000029460 0.000037075 -0.000046788 18 1 0.000003963 -0.000015584 0.000000246 19 6 0.000383737 -0.000143617 0.000213832 20 1 0.000016862 -0.000001346 0.000009424 21 1 0.000060180 0.000005969 0.000001087 22 1 0.000045920 -0.000030845 0.000046960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605427 RMS 0.000146885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt193 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 47 Maximum DWI gradient std dev = 0.025595313 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 122 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 21.61613 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519012 1.938761 0.028399 2 1 0 1.721737 3.011172 -0.071921 3 6 0 0.269283 1.474874 -0.594586 4 1 0 0.202246 1.626408 -1.681362 5 6 0 -0.707427 0.883171 0.102388 6 1 0 -0.671731 0.739468 1.188850 7 6 0 2.365941 1.120735 0.659639 8 1 0 3.303810 1.456643 1.108841 9 6 0 -1.910846 0.346609 -0.563996 10 6 0 2.098757 -0.330675 0.829140 11 8 0 -2.114644 0.141224 -1.739263 12 8 0 1.811194 -0.930570 1.836698 13 8 0 -2.850812 0.061952 0.402410 14 8 0 2.238139 -0.952246 -0.390531 15 6 0 -4.091947 -0.547864 -0.041855 16 1 0 -4.354459 -0.218018 -1.054041 17 1 0 -3.955813 -1.632991 -0.006547 18 1 0 -4.819692 -0.203641 0.700444 19 6 0 1.928776 -2.371087 -0.455998 20 1 0 2.605154 -2.741661 -1.233208 21 1 0 2.107521 -2.861936 0.507784 22 1 0 0.879292 -2.458327 -0.754764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096004 0.000000 3 C 1.471436 2.177846 0.000000 4 H 2.180532 2.610886 1.099336 0.000000 5 C 2.465112 3.234132 1.337852 2.135806 0.000000 6 H 2.753961 3.532544 2.146386 3.128676 1.096505 7 C 1.336008 2.126953 2.468697 3.227626 3.132499 8 H 2.141331 2.512711 3.479993 4.175375 4.175145 9 C 3.827507 4.531853 2.454971 2.711374 1.476545 10 C 2.475405 3.481665 2.938362 3.705340 3.142651 11 O 4.422581 5.072913 2.961759 2.752654 2.433603 12 O 3.404171 4.380429 3.751638 4.637197 3.555409 13 O 4.770499 5.461785 3.567260 4.013824 2.314846 14 O 3.008417 4.009597 3.131923 3.529953 3.505436 15 C 6.137679 6.816639 4.839143 5.084833 3.677451 16 H 6.349885 6.950711 4.945298 4.955704 3.981305 17 H 6.536998 7.335332 5.277883 5.542394 4.110346 18 H 6.724634 7.329520 5.512910 5.851661 4.295295 19 C 4.356299 5.399915 4.191006 4.523537 4.225109 20 H 4.967666 5.934989 4.862437 5.005481 5.088851 21 H 4.860334 5.914244 4.837587 5.344873 4.702563 22 H 4.511870 5.575967 3.983445 4.242881 3.797103 6 7 8 9 10 6 H 0.000000 7 C 3.106908 0.000000 8 H 4.040503 1.092802 0.000000 9 C 2.182249 4.515247 5.587772 0.000000 10 C 2.991688 1.485499 2.173681 4.298425 0.000000 11 O 3.318696 5.175887 6.261124 1.210360 4.957028 12 O 3.061642 2.429211 2.908000 4.609566 1.207369 13 O 2.413692 5.329324 6.350085 1.377862 4.983421 14 O 3.718021 2.327325 3.030927 4.350999 1.376000 15 C 3.856130 6.706760 7.748508 2.414521 6.255447 16 H 4.416993 7.063479 8.132136 2.555424 6.723322 17 H 4.224065 6.927581 7.968190 2.900250 6.249177 18 H 4.281772 7.306774 8.301483 3.219156 6.920811 19 C 4.375353 3.691690 4.357861 4.705340 2.417386 20 H 5.359347 4.307922 4.857887 5.511761 3.212876 21 H 4.599805 3.993934 4.521338 5.252689 2.551593 22 H 4.050827 4.125572 4.967726 3.960925 2.919375 11 12 13 14 15 11 O 0.000000 12 O 5.417420 0.000000 13 O 2.266051 4.977608 0.000000 14 O 4.686307 2.267884 5.249264 0.000000 15 C 2.695508 6.206649 1.452468 6.352565 0.000000 16 H 2.369674 6.846852 2.112010 6.666460 1.096463 17 H 3.088696 6.095024 2.064244 6.243067 1.094202 18 H 3.659015 6.766694 2.008943 7.180781 1.095040 19 C 4.930285 2.710234 5.431482 1.453650 6.304344 20 H 5.553702 3.651677 6.348469 2.011668 7.147253 21 H 5.647554 2.363048 5.757195 2.114461 6.640062 22 H 4.085407 3.149311 4.648068 2.060924 5.373204 16 17 18 19 20 16 H 0.000000 17 H 1.805079 0.000000 18 H 1.815177 1.813606 0.000000 19 C 6.668763 5.947703 7.181713 0.000000 20 H 7.405207 6.766101 8.081392 1.094928 0.000000 21 H 7.154494 6.207967 7.422259 1.096247 1.814706 22 H 5.700939 4.961779 6.299179 1.094663 1.813225 21 22 21 H 0.000000 22 H 1.807062 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4242136 0.5018090 0.4508905 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.4458885884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000065 -0.000040 0.000043 Rot= 1.000000 0.000028 0.000014 -0.000010 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) = -0.223286089806 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=1.59D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.07D-06 Max=2.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.69D-07 Max=4.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.07D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.00D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085241 -0.000093771 -0.000053132 2 1 -0.000012380 -0.000007297 -0.000006620 3 6 -0.000084903 -0.000120540 -0.000030345 4 1 -0.000009062 -0.000007751 -0.000002128 5 6 -0.000103609 -0.000109335 -0.000043372 6 1 -0.000007716 -0.000015532 -0.000005632 7 6 -0.000014278 -0.000007543 -0.000047690 8 1 -0.000004621 0.000008115 -0.000008003 9 6 -0.000186568 0.000079987 -0.000087699 10 6 0.000163551 -0.000029265 0.000049393 11 8 -0.000419668 0.000586838 -0.000064110 12 8 0.000509516 -0.000007911 0.000126120 13 8 -0.000124384 -0.000181246 -0.000068227 14 8 0.000133830 -0.000109382 0.000082193 15 6 -0.000205194 0.000120018 -0.000090565 16 1 -0.000017675 0.000037264 0.000035040 17 1 -0.000027822 0.000037903 -0.000045812 18 1 0.000005260 -0.000017557 -0.000000860 19 6 0.000371349 -0.000139103 0.000206493 20 1 0.000014728 -0.000001048 0.000009153 21 1 0.000058736 0.000006685 -0.000001026 22 1 0.000046151 -0.000029528 0.000046828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586838 RMS 0.000141391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt194 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 15 Maximum DWI gradient std dev = 0.027759850 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 123 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 21.79332 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516893 1.936516 0.027055 2 1 0 1.718177 3.009255 -0.073853 3 6 0 0.267234 1.471930 -0.595353 4 1 0 0.199692 1.624068 -1.682085 5 6 0 -0.709840 0.880663 0.101474 6 1 0 -0.673791 0.735215 1.187632 7 6 0 2.365634 1.120582 0.658459 8 1 0 3.303034 1.459184 1.106830 9 6 0 -1.915170 0.348779 -0.565302 10 6 0 2.102769 -0.331259 0.830101 11 8 0 -2.122410 0.151773 -1.741404 12 8 0 1.820325 -0.930886 1.839274 13 8 0 -2.853024 0.058746 0.401582 14 8 0 2.240689 -0.954022 -0.389139 15 6 0 -4.096751 -0.544868 -0.043931 16 1 0 -4.362380 -0.204810 -1.051911 17 1 0 -3.962453 -1.630521 -0.019659 18 1 0 -4.821114 -0.206537 0.704372 19 6 0 1.937938 -2.374448 -0.451061 20 1 0 2.611122 -2.742323 -1.232327 21 1 0 2.125593 -2.863240 0.512073 22 1 0 0.886981 -2.467603 -0.742698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096115 0.000000 3 C 1.471353 2.177284 0.000000 4 H 2.180322 2.609780 1.099406 0.000000 5 C 2.465502 3.233715 1.337848 2.135646 0.000000 6 H 2.754843 3.533287 2.146466 3.128628 1.096446 7 C 1.335957 2.126633 2.469569 3.228459 3.134698 8 H 2.141042 2.511674 3.480470 4.175640 4.177150 9 C 3.827643 4.529996 2.454640 2.710389 1.476587 10 C 2.476073 3.481965 2.941530 3.708920 3.148082 11 O 4.422362 5.069126 2.960852 2.750151 2.433688 12 O 3.405613 4.381233 3.756731 4.642652 3.564182 13 O 4.771002 5.461449 3.567489 4.013848 2.314919 14 O 3.008705 4.009986 3.134054 3.533261 3.508901 15 C 6.138021 6.815136 4.838999 5.084020 3.677560 16 H 6.349433 6.946941 4.945021 4.955241 3.981155 17 H 6.538285 7.334850 5.277014 5.538904 4.110986 18 H 6.724713 7.328662 5.513422 5.852759 4.295121 19 C 4.357785 5.401374 4.196034 4.530459 4.232230 20 H 4.967385 5.934650 4.864101 5.008258 5.092528 21 H 4.862450 5.915699 4.844956 5.353444 4.714348 22 H 4.515039 5.579805 3.990704 4.254009 3.804385 6 7 8 9 10 6 H 0.000000 7 C 3.109122 0.000000 8 H 4.042994 1.092890 0.000000 9 C 2.182460 4.518689 5.590946 0.000000 10 C 2.995744 1.485396 2.173224 4.307369 0.000000 11 O 3.319361 5.180779 6.265557 1.210362 4.969718 12 O 3.069389 2.429034 2.906430 4.623142 1.207376 13 O 2.413409 5.331779 6.352610 1.377880 4.989551 14 O 3.719399 2.327456 3.031512 4.358840 1.376009 15 C 3.856425 6.710402 7.752245 2.414484 6.264472 16 H 4.416434 7.067404 8.135577 2.555795 6.734694 17 H 4.227240 6.933476 7.975121 2.899435 6.260758 18 H 4.280271 7.308399 8.302914 3.219466 6.926147 19 C 4.379093 3.691774 4.357436 4.719688 2.417264 20 H 5.360982 4.307827 4.858298 5.521517 3.213295 21 H 4.608884 3.993731 4.519231 5.273098 2.551978 22 H 4.052189 4.126103 4.967668 3.976874 2.918185 11 12 13 14 15 11 O 0.000000 12 O 5.434939 0.000000 13 O 2.266019 4.988639 0.000000 14 O 4.699791 2.267833 5.253271 0.000000 15 C 2.695320 6.221516 1.452477 6.360010 0.000000 16 H 2.370657 6.863816 2.111933 6.678406 1.096459 17 H 3.086541 6.114380 2.064437 6.250851 1.094198 18 H 3.659674 6.776533 2.008839 7.184954 1.095046 19 C 4.953101 2.709860 5.440657 1.453652 6.319067 20 H 5.571470 3.652588 6.353939 2.011519 7.157979 21 H 5.675737 2.364031 5.773806 2.114366 6.663449 22 H 4.112782 3.146301 4.656120 2.061179 5.387279 16 17 18 19 20 16 H 0.000000 17 H 1.805031 0.000000 18 H 1.815206 1.813630 0.000000 19 C 6.690468 5.962730 7.191638 0.000000 20 H 7.423021 6.776323 8.088210 1.094936 0.000000 21 H 7.183807 6.234311 7.439878 1.096248 1.814744 22 H 5.724651 4.973982 6.307835 1.094642 1.813248 21 22 21 H 0.000000 22 H 1.806970 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4249906 0.5001879 0.4495906 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.2807301185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000070 -0.000044 0.000044 Rot= 1.000000 0.000028 0.000013 -0.000011 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) = -0.223342100696 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=1.59D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.06D-06 Max=2.95D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.69D-07 Max=4.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.07D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.00D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081014 -0.000091725 -0.000052249 2 1 -0.000011777 -0.000007183 -0.000006504 3 6 -0.000080522 -0.000117284 -0.000031169 4 1 -0.000008289 -0.000008156 -0.000002378 5 6 -0.000102245 -0.000098558 -0.000042676 6 1 -0.000007914 -0.000013766 -0.000005224 7 6 -0.000014299 -0.000008985 -0.000045787 8 1 -0.000004589 0.000007595 -0.000007652 9 6 -0.000180935 0.000080470 -0.000084858 10 6 0.000155917 -0.000029091 0.000047441 11 8 -0.000402974 0.000568035 -0.000055553 12 8 0.000484390 -0.000006920 0.000119483 13 8 -0.000120014 -0.000173445 -0.000068363 14 8 0.000130948 -0.000108345 0.000080472 15 6 -0.000195348 0.000109296 -0.000086681 16 1 -0.000016588 0.000034846 0.000036904 17 1 -0.000026275 0.000038885 -0.000044818 18 1 0.000006608 -0.000019474 -0.000002125 19 6 0.000358715 -0.000134678 0.000199270 20 1 0.000012547 -0.000000766 0.000008999 21 1 0.000057192 0.000007440 -0.000003204 22 1 0.000046467 -0.000028192 0.000046674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568035 RMS 0.000135951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt195 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 15 Maximum DWI gradient std dev = 0.030214351 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 124 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 21.97051 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514799 1.934236 0.025681 2 1 0 1.714660 3.007297 -0.075825 3 6 0 0.265216 1.468958 -0.596171 4 1 0 0.197266 1.621517 -1.682889 5 6 0 -0.712314 0.878322 0.100545 6 1 0 -0.675998 0.731322 1.186427 7 6 0 2.365315 1.120388 0.657278 8 1 0 3.302233 1.461668 1.104839 9 6 0 -1.919513 0.351038 -0.566594 10 6 0 2.106742 -0.331865 0.831058 11 8 0 -2.130163 0.162384 -1.743463 12 8 0 1.829341 -0.931190 1.841816 13 8 0 -2.855244 0.055555 0.400723 14 8 0 2.243284 -0.955843 -0.387728 15 6 0 -4.101470 -0.542014 -0.045983 16 1 0 -4.370371 -0.191567 -1.049521 17 1 0 -3.968817 -1.628060 -0.033060 18 1 0 -4.822417 -0.209999 0.708432 19 6 0 1.947142 -2.377813 -0.446117 20 1 0 2.616837 -2.742958 -1.231662 21 1 0 2.144015 -2.864538 0.516223 22 1 0 0.894697 -2.476892 -0.730264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096225 0.000000 3 C 1.471271 2.176726 0.000000 4 H 2.180114 2.608740 1.099477 0.000000 5 C 2.465885 3.233240 1.337845 2.135489 0.000000 6 H 2.755708 3.533920 2.146543 3.128580 1.096388 7 C 1.335905 2.126316 2.470435 3.229234 3.136932 8 H 2.140753 2.510643 3.480942 4.175860 4.179173 9 C 3.827767 4.528110 2.454315 2.709425 1.476629 10 C 2.476741 3.482266 2.944684 3.712376 3.153613 11 O 4.422112 5.065295 2.959942 2.747666 2.433769 12 O 3.407044 4.382029 3.761778 4.647960 3.573005 13 O 4.771517 5.461127 3.567741 4.013913 2.314995 14 O 3.009012 4.010387 3.136217 3.536442 3.512567 15 C 6.138357 6.813653 4.838870 5.083253 3.677663 16 H 6.349041 6.943228 4.944850 4.954971 3.981043 17 H 6.539377 7.334185 5.275950 5.535155 4.111522 18 H 6.724894 7.327990 5.514064 5.854066 4.294988 19 C 4.359275 5.402830 4.201075 4.537214 4.239571 20 H 4.967046 5.934250 4.865615 5.010646 5.096243 21 H 4.864645 5.917205 4.852472 5.361960 4.726563 22 H 4.518188 5.583633 3.997994 4.265075 3.811848 6 7 8 9 10 6 H 0.000000 7 C 3.111423 0.000000 8 H 4.045539 1.092977 0.000000 9 C 2.182665 4.522113 5.594088 0.000000 10 C 3.000049 1.485294 2.172768 4.316308 0.000000 11 O 3.320021 5.185620 6.269920 1.210365 4.982350 12 O 3.077370 2.428861 2.904878 4.636642 1.207383 13 O 2.413111 5.334222 6.355113 1.377899 4.995657 14 O 3.721115 2.327587 3.032077 4.366784 1.376020 15 C 3.856692 6.713975 7.755898 2.414439 6.273377 16 H 4.415833 7.071341 8.139000 2.556237 6.746055 17 H 4.230424 6.939147 7.981817 2.898471 6.272100 18 H 4.278710 7.309996 8.304310 3.219831 6.931316 19 C 4.383239 3.691850 4.356989 4.734148 2.417137 20 H 5.362885 4.307760 4.858795 5.531148 3.213780 21 H 4.618642 3.993557 4.517078 5.293834 2.552438 22 H 4.053816 4.126549 4.967503 3.992962 2.916833 11 12 13 14 15 11 O 0.000000 12 O 5.452321 0.000000 13 O 2.265985 4.999576 0.000000 14 O 4.713331 2.267779 5.257335 0.000000 15 C 2.695119 6.236166 1.452485 6.367413 0.000000 16 H 2.371786 6.880648 2.111844 6.690480 1.096453 17 H 3.084123 6.133467 2.064648 6.258423 1.094194 18 H 3.660423 6.786057 2.008724 7.189018 1.095053 19 C 4.975954 2.709471 5.449893 1.453653 6.333717 20 H 5.589004 3.653618 6.359248 2.011354 7.168378 21 H 5.704124 2.365175 5.790758 2.114260 6.687023 22 H 4.140305 3.142984 4.664170 2.061457 5.401266 16 17 18 19 20 16 H 0.000000 17 H 1.804980 0.000000 18 H 1.815237 1.813654 0.000000 19 C 6.712283 5.977568 7.201343 0.000000 20 H 7.440689 6.786051 8.094588 1.094944 0.000000 21 H 7.213429 6.260775 7.457527 1.096247 1.814784 22 H 5.748529 4.986018 6.316173 1.094622 1.813273 21 22 21 H 0.000000 22 H 1.806874 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4257668 0.4985794 0.4482949 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.1159805054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000074 -0.000049 0.000044 Rot= 1.000000 0.000028 0.000013 -0.000012 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) = -0.223395979976 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=1.59D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.68D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.06D-06 Max=2.92D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.68D-07 Max=4.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.48D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.06D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-09 Max=2.01D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076846 -0.000089544 -0.000051312 2 1 -0.000011182 -0.000007055 -0.000006384 3 6 -0.000076320 -0.000113896 -0.000031736 4 1 -0.000007565 -0.000008498 -0.000002575 5 6 -0.000100621 -0.000088303 -0.000041817 6 1 -0.000008060 -0.000012099 -0.000004832 7 6 -0.000014193 -0.000010286 -0.000044027 8 1 -0.000004536 0.000007090 -0.000007328 9 6 -0.000175224 0.000080682 -0.000081955 10 6 0.000148442 -0.000028829 0.000045428 11 8 -0.000386363 0.000549032 -0.000047319 12 8 0.000459695 -0.000005888 0.000113008 13 8 -0.000115607 -0.000165795 -0.000068346 14 8 0.000127917 -0.000107185 0.000078636 15 6 -0.000185857 0.000098942 -0.000083085 16 1 -0.000015473 0.000032373 0.000038826 17 1 -0.000024821 0.000040032 -0.000043796 18 1 0.000008013 -0.000021330 -0.000003557 19 6 0.000345860 -0.000130344 0.000192157 20 1 0.000010319 -0.000000500 0.000008969 21 1 0.000055544 0.000008234 -0.000005450 22 1 0.000046877 -0.000026834 0.000046495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549032 RMS 0.000130568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt196 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 13 Maximum DWI gradient std dev = 0.033000957 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 125 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 22.14770 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512731 1.931923 0.024277 2 1 0 1.711188 3.005299 -0.077838 3 6 0 0.263230 1.465958 -0.597035 4 1 0 0.194963 1.618760 -1.683771 5 6 0 -0.714847 0.876148 0.099607 6 1 0 -0.678347 0.727786 1.185239 7 6 0 2.364986 1.120152 0.656095 8 1 0 3.301413 1.464094 1.102861 9 6 0 -1.923874 0.353383 -0.567870 10 6 0 2.110675 -0.332493 0.832011 11 8 0 -2.137901 0.173053 -1.745438 12 8 0 1.838237 -0.931480 1.844325 13 8 0 -2.857472 0.052381 0.399833 14 8 0 2.245922 -0.957710 -0.386299 15 6 0 -4.106102 -0.539306 -0.048017 16 1 0 -4.378438 -0.178283 -1.046861 17 1 0 -3.974902 -1.625602 -0.046766 18 1 0 -4.823598 -0.214046 0.712617 19 6 0 1.956380 -2.381180 -0.441166 20 1 0 2.622278 -2.743572 -1.231213 21 1 0 2.162790 -2.865825 0.520223 22 1 0 0.902438 -2.486189 -0.717445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096334 0.000000 3 C 1.471192 2.176170 0.000000 4 H 2.179910 2.607767 1.099547 0.000000 5 C 2.466260 3.232710 1.337841 2.135337 0.000000 6 H 2.756556 3.534445 2.146617 3.128533 1.096330 7 C 1.335853 2.126002 2.471294 3.229950 3.139201 8 H 2.140464 2.509616 3.481408 4.176034 4.181213 9 C 3.827882 4.526197 2.453996 2.708484 1.476670 10 C 2.477408 3.482566 2.947822 3.715709 3.159241 11 O 4.421835 5.061422 2.959030 2.745201 2.433848 12 O 3.408460 4.382816 3.766775 4.653120 3.581871 13 O 4.772043 5.460819 3.568014 4.014014 2.315075 14 O 3.009339 4.010801 3.138415 3.539501 3.516432 15 C 6.138688 6.812193 4.838757 5.082529 3.677760 16 H 6.348715 6.939578 4.944790 4.954898 3.980969 17 H 6.540271 7.333336 5.274685 5.531134 4.111950 18 H 6.725181 7.327511 5.514836 5.855579 4.294897 19 C 4.360770 5.404283 4.206130 4.543807 4.247126 20 H 4.966648 5.933790 4.866974 5.012644 5.099986 21 H 4.866921 5.918759 4.860138 5.370422 4.739206 22 H 4.521318 5.587451 4.005316 4.276086 3.819489 6 7 8 9 10 6 H 0.000000 7 C 3.113811 0.000000 8 H 4.048138 1.093065 0.000000 9 C 2.182866 4.525521 5.597199 0.000000 10 C 3.004597 1.485193 2.172313 4.325236 0.000000 11 O 3.320676 5.190409 6.274211 1.210369 4.994918 12 O 3.085572 2.428693 2.903347 4.650057 1.207388 13 O 2.412803 5.336654 6.357597 1.377917 5.001738 14 O 3.723167 2.327719 3.032622 4.374829 1.376032 15 C 3.856935 6.717481 7.759472 2.414387 6.282160 16 H 4.415190 7.075292 8.142408 2.556753 6.757405 17 H 4.233620 6.944592 7.988280 2.897352 6.283201 18 H 4.277093 7.311567 8.305675 3.220252 6.936311 19 C 4.387784 3.691919 4.356520 4.748712 2.417002 20 H 5.365043 4.307725 4.859380 5.540636 3.214332 21 H 4.629076 3.993414 4.514878 5.314891 2.552978 22 H 4.055702 4.126906 4.967226 4.009187 2.915314 11 12 13 14 15 11 O 0.000000 12 O 5.469557 0.000000 13 O 2.265950 5.010411 0.000000 14 O 4.726921 2.267725 5.261455 0.000000 15 C 2.694904 6.250594 1.452494 6.374771 0.000000 16 H 2.373068 6.897341 2.111745 6.702685 1.096447 17 H 3.081431 6.152286 2.064879 6.265781 1.094190 18 H 3.661263 6.795257 2.008598 7.192966 1.095061 19 C 4.998837 2.709069 5.459182 1.453654 6.348288 20 H 5.606285 3.654768 6.364379 2.011175 7.178428 21 H 5.732708 2.366489 5.808050 2.114141 6.710782 22 H 4.167973 3.139348 4.672212 2.061760 5.415160 16 17 18 19 20 16 H 0.000000 17 H 1.804927 0.000000 18 H 1.815272 1.813680 0.000000 19 C 6.734207 5.992208 7.210810 0.000000 20 H 7.458198 6.795259 8.100496 1.094953 0.000000 21 H 7.243362 6.287360 7.475196 1.096245 1.814828 22 H 5.772572 4.997886 6.324175 1.094601 1.813299 21 22 21 H 0.000000 22 H 1.806774 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4265420 0.4969843 0.4470039 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.9517140371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000079 -0.000054 0.000044 Rot= 1.000000 0.000027 0.000012 -0.000013 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) = -0.223447751187 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=1.59D-02 Max=1.65D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.68D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.34D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.05D-06 Max=2.89D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.67D-07 Max=4.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.48D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.06D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-09 Max=2.01D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072744 -0.000087228 -0.000050316 2 1 -0.000010596 -0.000006915 -0.000006259 3 6 -0.000072295 -0.000110385 -0.000032057 4 1 -0.000006891 -0.000008778 -0.000002721 5 6 -0.000098736 -0.000078577 -0.000040811 6 1 -0.000008155 -0.000010533 -0.000004459 7 6 -0.000013970 -0.000011448 -0.000042394 8 1 -0.000004463 0.000006598 -0.000007030 9 6 -0.000169448 0.000080619 -0.000078991 10 6 0.000141125 -0.000028476 0.000043357 11 8 -0.000369851 0.000529846 -0.000039423 12 8 0.000435437 -0.000004830 0.000106701 13 8 -0.000111156 -0.000158302 -0.000068188 14 8 0.000124737 -0.000105893 0.000076697 15 6 -0.000176722 0.000088967 -0.000079753 16 1 -0.000014327 0.000029834 0.000040813 17 1 -0.000023463 0.000041358 -0.000042737 18 1 0.000009483 -0.000023121 -0.000005165 19 6 0.000332811 -0.000126103 0.000185145 20 1 0.000008050 -0.000000245 0.000009074 21 1 0.000053787 0.000009068 -0.000007769 22 1 0.000047386 -0.000025457 0.000046285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529846 RMS 0.000125243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt197 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 13 Maximum DWI gradient std dev = 0.036169068 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 126 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 22.32489 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510692 1.929578 0.022842 2 1 0 1.707764 3.003261 -0.079891 3 6 0 0.261274 1.462935 -0.597943 4 1 0 0.192781 1.615803 -1.684726 5 6 0 -0.717436 0.874142 0.098661 6 1 0 -0.680833 0.724605 1.184071 7 6 0 2.364649 1.119876 0.654906 8 1 0 3.300577 1.466460 1.100890 9 6 0 -1.928250 0.355815 -0.569126 10 6 0 2.114566 -0.333142 0.832956 11 8 0 -2.145619 0.183777 -1.747326 12 8 0 1.847009 -0.931754 1.846798 13 8 0 -2.859704 0.049221 0.398913 14 8 0 2.248603 -0.959624 -0.384852 15 6 0 -4.110645 -0.536746 -0.050036 16 1 0 -4.386583 -0.164954 -1.043921 17 1 0 -3.980705 -1.623137 -0.060799 18 1 0 -4.824649 -0.218698 0.716918 19 6 0 1.965647 -2.384550 -0.436204 20 1 0 2.627421 -2.744170 -1.230981 21 1 0 2.181920 -2.867097 0.524066 22 1 0 0.910201 -2.495492 -0.704226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096443 0.000000 3 C 1.471114 2.175619 0.000000 4 H 2.179709 2.606858 1.099617 0.000000 5 C 2.466627 3.232124 1.337837 2.135188 0.000000 6 H 2.757389 3.534865 2.146688 3.128487 1.096274 7 C 1.335801 2.125691 2.472146 3.230608 3.141504 8 H 2.140176 2.508596 3.481868 4.176165 4.183268 9 C 3.827986 4.524259 2.453682 2.707564 1.476710 10 C 2.478073 3.482867 2.950942 3.718920 3.164958 11 O 4.421530 5.057509 2.958118 2.742760 2.433923 12 O 3.409860 4.383590 3.771717 4.658130 3.590769 13 O 4.772581 5.460529 3.568307 4.014150 2.315158 14 O 3.009687 4.011230 3.140649 3.542442 3.520493 15 C 6.139014 6.810758 4.838657 5.081846 3.677850 16 H 6.348456 6.935993 4.944845 4.955028 3.980936 17 H 6.540965 7.332299 5.273211 5.526831 4.112269 18 H 6.725576 7.327233 5.515737 5.857294 4.294850 19 C 4.362270 5.405735 4.211197 4.550240 4.254890 20 H 4.966193 5.933274 4.868174 5.014252 5.103743 21 H 4.869278 5.920363 4.867953 5.378832 4.752274 22 H 4.524429 5.591260 4.012673 4.287052 3.827305 6 7 8 9 10 6 H 0.000000 7 C 3.116282 0.000000 8 H 4.050788 1.093152 0.000000 9 C 2.183061 4.528910 5.600278 0.000000 10 C 3.009379 1.485094 2.171860 4.334150 0.000000 11 O 3.321323 5.195144 6.278428 1.210373 5.007419 12 O 3.093980 2.428527 2.901839 4.663379 1.207394 13 O 2.412488 5.339074 6.360063 1.377936 5.007791 14 O 3.725552 2.327850 3.033144 4.382970 1.376046 15 C 3.857154 6.720921 7.762968 2.414326 6.290817 16 H 4.414504 7.079261 8.145805 2.557349 6.768744 17 H 4.236833 6.949812 7.994510 2.896070 6.294062 18 H 4.275426 7.313114 8.307014 3.220730 6.941129 19 C 4.392719 3.691981 4.356027 4.763370 2.416861 20 H 5.367440 4.307722 4.860059 5.549963 3.214951 21 H 4.640181 3.993303 4.512631 5.336265 2.553601 22 H 4.057841 4.127172 4.966830 4.025544 2.913620 11 12 13 14 15 11 O 0.000000 12 O 5.486640 0.000000 13 O 2.265914 5.021139 0.000000 14 O 4.740557 2.267668 5.265630 0.000000 15 C 2.694675 6.264794 1.452503 6.382081 0.000000 16 H 2.374513 6.913892 2.111634 6.715024 1.096439 17 H 3.078450 6.170834 2.065130 6.272921 1.094187 18 H 3.662197 6.804123 2.008461 7.196788 1.095069 19 C 5.021738 2.708651 5.468517 1.453655 6.362768 20 H 5.623290 3.656039 6.369312 2.010980 7.188107 21 H 5.761480 2.367983 5.825681 2.114009 6.734723 22 H 4.195781 3.135380 4.680242 2.062088 5.428954 16 17 18 19 20 16 H 0.000000 17 H 1.804872 0.000000 18 H 1.815308 1.813708 0.000000 19 C 6.756237 6.006644 7.220022 0.000000 20 H 7.475533 6.803923 8.105903 1.094962 0.000000 21 H 7.273609 6.314068 7.492878 1.096241 1.814875 22 H 5.796785 5.009587 6.331820 1.094582 1.813327 21 22 21 H 0.000000 22 H 1.806671 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4273159 0.4954032 0.4457181 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.7880104490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000083 -0.000059 0.000044 Rot= 1.000000 0.000027 0.000011 -0.000014 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) = -0.223497437798 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=1.59D-02 Max=1.65D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.34D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.04D-06 Max=2.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.67D-07 Max=4.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.06D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-09 Max=2.01D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068714 -0.000084786 -0.000049262 2 1 -0.000010019 -0.000006762 -0.000006128 3 6 -0.000068440 -0.000106755 -0.000032145 4 1 -0.000006265 -0.000008999 -0.000002817 5 6 -0.000096606 -0.000069389 -0.000039681 6 1 -0.000008201 -0.000009066 -0.000004107 7 6 -0.000013642 -0.000012469 -0.000040877 8 1 -0.000004372 0.000006122 -0.000006755 9 6 -0.000163594 0.000080284 -0.000076003 10 6 0.000133952 -0.000028041 0.000041246 11 8 -0.000353450 0.000510495 -0.000031859 12 8 0.000411633 -0.000003752 0.000100555 13 8 -0.000106670 -0.000150977 -0.000067882 14 8 0.000121407 -0.000104472 0.000074659 15 6 -0.000167950 0.000079386 -0.000076661 16 1 -0.000013145 0.000027221 0.000042875 17 1 -0.000022205 0.000042877 -0.000041627 18 1 0.000011025 -0.000024841 -0.000006959 19 6 0.000319585 -0.000121967 0.000178235 20 1 0.000005741 0.000000003 0.000009321 21 1 0.000051914 0.000009940 -0.000010165 22 1 0.000048014 -0.000024053 0.000046038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510495 RMS 0.000119981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt198 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 15 Maximum DWI gradient std dev = 0.039781461 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 127 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 22.50208 # OF POINTS ALONG THE PATH = 198 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508682 1.927204 0.021378 2 1 0 1.704390 3.001187 -0.081987 3 6 0 0.259348 1.459891 -0.598892 4 1 0 0.190715 1.612653 -1.685752 5 6 0 -0.720080 0.872302 0.097712 6 1 0 -0.683449 0.721775 1.182927 7 6 0 2.364308 1.119561 0.653707 8 1 0 3.299730 1.468765 1.098920 9 6 0 -1.932638 0.358331 -0.570361 10 6 0 2.118416 -0.333810 0.833892 11 8 0 -2.153316 0.194551 -1.749128 12 8 0 1.855650 -0.932010 1.849236 13 8 0 -2.861940 0.046077 0.397964 14 8 0 2.251325 -0.961584 -0.383391 15 6 0 -4.115097 -0.534336 -0.052045 16 1 0 -4.394810 -0.151576 -1.040687 17 1 0 -3.986224 -1.620658 -0.075178 18 1 0 -4.825565 -0.223974 0.721328 19 6 0 1.974935 -2.387921 -0.431232 20 1 0 2.632242 -2.744759 -1.230968 21 1 0 2.201404 -2.868352 0.527741 22 1 0 0.917986 -2.504795 -0.690593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096552 0.000000 3 C 1.471037 2.175070 0.000000 4 H 2.179511 2.606012 1.099686 0.000000 5 C 2.466986 3.231485 1.337833 2.135043 0.000000 6 H 2.758205 3.535181 2.146756 3.128441 1.096218 7 C 1.335749 2.125384 2.472991 3.231209 3.143837 8 H 2.139887 2.507582 3.482322 4.176251 4.185338 9 C 3.828080 4.522297 2.453376 2.706667 1.476748 10 C 2.478737 3.483168 2.954043 3.722009 3.170761 11 O 4.421199 5.053559 2.957207 2.740348 2.433994 12 O 3.411239 4.384351 3.776599 4.662987 3.599689 13 O 4.773132 5.460256 3.568618 4.014316 2.315246 14 O 3.010059 4.011675 3.142922 3.545272 3.524748 15 C 6.139337 6.809351 4.838570 5.081199 3.677935 16 H 6.348269 6.932479 4.945018 4.955366 3.980945 17 H 6.541456 7.331070 5.271522 5.522234 4.112474 18 H 6.726082 7.327161 5.516768 5.859206 4.294849 19 C 4.363777 5.407185 4.216279 4.556517 4.262856 20 H 4.965682 5.932703 4.869212 5.015468 5.107503 21 H 4.871716 5.922016 4.875917 5.387190 4.765762 22 H 4.527521 5.595058 4.020069 4.297981 3.835293 6 7 8 9 10 6 H 0.000000 7 C 3.118835 0.000000 8 H 4.053488 1.093239 0.000000 9 C 2.183251 4.532280 5.603324 0.000000 10 C 3.014387 1.484997 2.171409 4.343043 0.000000 11 O 3.321960 5.199825 6.282571 1.210377 5.019846 12 O 3.102579 2.428366 2.900355 4.676597 1.207398 13 O 2.412169 5.341483 6.362512 1.377955 5.013810 14 O 3.728264 2.327982 3.033644 4.391205 1.376061 15 C 3.857354 6.724296 7.766389 2.414257 6.299348 16 H 4.413774 7.083250 8.149194 2.558027 6.780072 17 H 4.240064 6.954806 8.000511 2.894620 6.304683 18 H 4.273715 7.314638 8.308331 3.221268 6.945762 19 C 4.398036 3.692036 4.355511 4.778115 2.416713 20 H 5.370061 4.307755 4.860833 5.559110 3.215640 21 H 4.651952 3.993225 4.510338 5.357949 2.554313 22 H 4.060225 4.127341 4.966311 4.042030 2.911746 11 12 13 14 15 11 O 0.000000 12 O 5.503560 0.000000 13 O 2.265876 5.031750 0.000000 14 O 4.754235 2.267610 5.269856 0.000000 15 C 2.694430 6.278761 1.452512 6.389340 0.000000 16 H 2.376129 6.930295 2.111510 6.727501 1.096429 17 H 3.075166 6.189112 2.065402 6.279841 1.094184 18 H 3.663227 6.812645 2.008311 7.200476 1.095077 19 C 5.044647 2.708217 5.477889 1.453657 6.377151 20 H 5.640000 3.657432 6.374028 2.010770 7.197390 21 H 5.790431 2.369665 5.843646 2.113863 6.758844 22 H 4.223726 3.131070 4.688257 2.062442 5.442645 16 17 18 19 20 16 H 0.000000 17 H 1.804813 0.000000 18 H 1.815348 1.813737 0.000000 19 C 6.778372 6.020871 7.228960 0.000000 20 H 7.492681 6.812016 8.110777 1.094972 0.000000 21 H 7.304169 6.340899 7.510560 1.096235 1.814925 22 H 5.821169 5.021127 6.339088 1.094563 1.813357 21 22 21 H 0.000000 22 H 1.806564 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4280881 0.4938370 0.4444380 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.6249537517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000088 -0.000064 0.000044 Rot= 1.000000 0.000026 0.000011 -0.000015 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) = -0.223545063202 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=1.59D-02 Max=1.66D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.34D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.04D-06 Max=2.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.66D-07 Max=4.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-09 Max=2.00D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064760 -0.000082223 -0.000048148 2 1 -0.000009452 -0.000006598 -0.000005992 3 6 -0.000064753 -0.000103012 -0.000032013 4 1 -0.000005686 -0.000009158 -0.000002866 5 6 -0.000094229 -0.000060746 -0.000038449 6 1 -0.000008199 -0.000007699 -0.000003778 7 6 -0.000013224 -0.000013350 -0.000039461 8 1 -0.000004263 0.000005662 -0.000006500 9 6 -0.000157680 0.000079678 -0.000072989 10 6 0.000126927 -0.000027524 0.000039097 11 8 -0.000337176 0.000490997 -0.000024641 12 8 0.000388287 -0.000002667 0.000094573 13 8 -0.000102148 -0.000143823 -0.000067439 14 8 0.000117927 -0.000102915 0.000072535 15 6 -0.000159543 0.000070205 -0.000073784 16 1 -0.000011921 0.000024522 0.000045018 17 1 -0.000021051 0.000044601 -0.000040456 18 1 0.000012646 -0.000026486 -0.000008949 19 6 0.000306213 -0.000117936 0.000171418 20 1 0.000003397 0.000000245 0.000009718 21 1 0.000049920 0.000010849 -0.000012641 22 1 0.000048766 -0.000022623 0.000045748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490997 RMS 0.000114783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt199 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 11 Maximum DWI gradient std dev = 0.043902958 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 128 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 22.67927 # OF POINTS ALONG THE PATH = 199 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506702 1.924803 0.019883 2 1 0 1.701069 2.999078 -0.084126 3 6 0 0.257452 1.456830 -0.599880 4 1 0 0.188760 1.609316 -1.686844 5 6 0 -0.722774 0.870628 0.096762 6 1 0 -0.686190 0.719291 1.181811 7 6 0 2.363963 1.119205 0.652497 8 1 0 3.298877 1.471007 1.096946 9 6 0 -1.937036 0.360930 -0.571573 10 6 0 2.122222 -0.334497 0.834818 11 8 0 -2.160988 0.205372 -1.750840 12 8 0 1.864156 -0.932246 1.851636 13 8 0 -2.864177 0.042948 0.396988 14 8 0 2.254089 -0.963591 -0.381916 15 6 0 -4.119458 -0.532076 -0.054047 16 1 0 -4.403125 -0.138143 -1.037146 17 1 0 -3.991458 -1.618153 -0.089923 18 1 0 -4.826339 -0.229895 0.725838 19 6 0 1.984237 -2.391294 -0.426249 20 1 0 2.636719 -2.745345 -1.231172 21 1 0 2.221245 -2.869583 0.531239 22 1 0 0.925792 -2.514096 -0.676529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096660 0.000000 3 C 1.470963 2.174526 0.000000 4 H 2.179316 2.605229 1.099755 0.000000 5 C 2.467338 3.230794 1.337828 2.134901 0.000000 6 H 2.759006 3.535397 2.146822 3.128396 1.096163 7 C 1.335696 2.125079 2.473829 3.231754 3.146200 8 H 2.139599 2.506575 3.482770 4.176295 4.187421 9 C 3.828166 4.520314 2.453075 2.705792 1.476786 10 C 2.479399 3.483467 2.957123 3.724978 3.176642 11 O 4.420843 5.049575 2.956299 2.737968 2.434062 12 O 3.412597 4.385097 3.781417 4.667690 3.608621 13 O 4.773695 5.460004 3.568945 4.014509 2.315339 14 O 3.010456 4.012138 3.145235 3.547995 3.529193 15 C 6.139658 6.807973 4.838494 5.080584 3.678014 16 H 6.348158 6.929040 4.945313 4.955919 3.980999 17 H 6.541740 7.329647 5.269612 5.517331 4.112564 18 H 6.726701 7.327302 5.517925 5.861309 4.294896 19 C 4.365291 5.408636 4.221373 4.562644 4.271016 20 H 4.965114 5.932078 4.870083 5.016294 5.111248 21 H 4.874238 5.923718 4.884031 5.395500 4.779665 22 H 4.530593 5.598846 4.027506 4.308884 3.843449 6 7 8 9 10 6 H 0.000000 7 C 3.121465 0.000000 8 H 4.056235 1.093326 0.000000 9 C 2.183436 4.535629 5.606337 0.000000 10 C 3.019611 1.484900 2.170961 4.351911 0.000000 11 O 3.322587 5.204450 6.286640 1.210381 5.032194 12 O 3.111351 2.428208 2.898898 4.689703 1.207403 13 O 2.411848 5.343881 6.364945 1.377974 5.019794 14 O 3.731297 2.328116 3.034119 4.399530 1.376078 15 C 3.857537 6.727607 7.769738 2.414178 6.307748 16 H 4.413000 7.087264 8.152579 2.558794 6.791388 17 H 4.243318 6.959576 8.006282 2.892992 6.315062 18 H 4.271966 7.316139 8.309628 3.221865 6.950202 19 C 4.403723 3.692085 4.354971 4.792937 2.416556 20 H 5.372887 4.307825 4.861709 5.568056 3.216397 21 H 4.664380 3.993183 4.507998 5.379936 2.555119 22 H 4.062844 4.127412 4.965661 4.058642 2.909685 11 12 13 14 15 11 O 0.000000 12 O 5.520307 0.000000 13 O 2.265837 5.042235 0.000000 14 O 4.767949 2.267550 5.274131 0.000000 15 C 2.694168 6.292488 1.452521 6.396547 0.000000 16 H 2.377928 6.946544 2.111373 6.740118 1.096418 17 H 3.071565 6.207120 2.065697 6.286539 1.094182 18 H 3.664353 6.820809 2.008150 7.204019 1.095086 19 C 5.067554 2.707767 5.487292 1.453658 6.391426 20 H 5.656392 3.658947 6.378505 2.010545 7.206255 21 H 5.819553 2.371548 5.861943 2.113702 6.783142 22 H 4.251807 3.126403 4.696251 2.062823 5.456229 16 17 18 19 20 16 H 0.000000 17 H 1.804752 0.000000 18 H 1.815390 1.813767 0.000000 19 C 6.800609 6.034882 7.237603 0.000000 20 H 7.509630 6.819512 8.115085 1.094982 0.000000 21 H 7.335044 6.367857 7.528231 1.096228 1.814978 22 H 5.845729 5.032511 6.345960 1.094544 1.813388 21 22 21 H 0.000000 22 H 1.806453 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4288582 0.4922864 0.4431641 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.4626336188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000092 -0.000069 0.000044 Rot= 1.000000 0.000026 0.000010 -0.000016 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) = -0.223590650652 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=1.59D-02 Max=1.67D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.34D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.03D-06 Max=2.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.66D-07 Max=4.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-09 Max=2.00D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060887 -0.000079542 -0.000046975 2 1 -0.000008895 -0.000006421 -0.000005849 3 6 -0.000061226 -0.000099164 -0.000031677 4 1 -0.000005152 -0.000009258 -0.000002870 5 6 -0.000091617 -0.000052654 -0.000037131 6 1 -0.000008149 -0.000006433 -0.000003474 7 6 -0.000012727 -0.000014096 -0.000038128 8 1 -0.000004140 0.000005218 -0.000006264 9 6 -0.000151706 0.000078805 -0.000069960 10 6 0.000120047 -0.000026925 0.000036933 11 8 -0.000321045 0.000471370 -0.000017779 12 8 0.000365410 -0.000001581 0.000088750 13 8 -0.000097589 -0.000136852 -0.000066866 14 8 0.000114296 -0.000101222 0.000070324 15 6 -0.000151509 0.000061435 -0.000071099 16 1 -0.000010651 0.000021723 0.000047251 17 1 -0.000020003 0.000046547 -0.000039208 18 1 0.000014355 -0.000028048 -0.000011148 19 6 0.000292719 -0.000114020 0.000164687 20 1 0.000001022 0.000000486 0.000010277 21 1 0.000047797 0.000011796 -0.000015199 22 1 0.000049651 -0.000021166 0.000045406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471370 RMS 0.000109656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt200 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 11 Maximum DWI gradient std dev = 0.048614537 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 129 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 22.85646 # OF POINTS ALONG THE PATH = 200 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504755 1.922377 0.018358 2 1 0 1.697804 2.996936 -0.086307 3 6 0 0.255584 1.453755 -0.600903 4 1 0 0.186912 1.605802 -1.687998 5 6 0 -0.725515 0.869118 0.095815 6 1 0 -0.689049 0.717148 1.180724 7 6 0 2.363618 1.118811 0.651272 8 1 0 3.298023 1.473185 1.094960 9 6 0 -1.941442 0.363609 -0.572759 10 6 0 2.125983 -0.335201 0.835731 11 8 0 -2.168632 0.216235 -1.752462 12 8 0 1.872520 -0.932460 1.853999 13 8 0 -2.866411 0.039833 0.395984 14 8 0 2.256893 -0.965644 -0.380428 15 6 0 -4.123725 -0.529968 -0.056046 16 1 0 -4.411532 -0.124650 -1.033283 17 1 0 -3.996405 -1.615610 -0.105054 18 1 0 -4.826962 -0.236481 0.730439 19 6 0 1.993548 -2.394668 -0.421253 20 1 0 2.640826 -2.745934 -1.231594 21 1 0 2.241440 -2.870789 0.534547 22 1 0 0.933618 -2.523389 -0.662020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096767 0.000000 3 C 1.470890 2.173985 0.000000 4 H 2.179124 2.604507 1.099824 0.000000 5 C 2.467682 3.230054 1.337823 2.134764 0.000000 6 H 2.759791 3.535515 2.146885 3.128352 1.096108 7 C 1.335644 2.124779 2.474659 3.232243 3.148591 8 H 2.139312 2.505575 3.483211 4.176296 4.189516 9 C 3.828243 4.518313 2.452781 2.704939 1.476824 10 C 2.480057 3.483766 2.960181 3.727828 3.182594 11 O 4.420463 5.045562 2.955397 2.735624 2.434126 12 O 3.413931 4.385825 3.786165 4.672237 3.617552 13 O 4.774271 5.459773 3.569287 4.014726 2.315438 14 O 3.010882 4.012621 3.147592 3.550619 3.533825 15 C 6.139977 6.806626 4.838427 5.079998 3.678089 16 H 6.348127 6.925680 4.945735 4.956693 3.981100 17 H 6.541815 7.328024 5.267474 5.512110 4.112535 18 H 6.727433 7.327661 5.519206 5.863598 4.294993 19 C 4.366813 5.410087 4.226481 4.568625 4.279364 20 H 4.964491 5.931402 4.870784 5.016733 5.114965 21 H 4.876843 5.925469 4.892294 5.403763 4.793976 22 H 4.533646 5.602625 4.034989 4.319771 3.851771 6 7 8 9 10 6 H 0.000000 7 C 3.124169 0.000000 8 H 4.059025 1.093412 0.000000 9 C 2.183617 4.538956 5.609316 0.000000 10 C 3.025040 1.484806 2.170515 4.360748 0.000000 11 O 3.323201 5.209019 6.290632 1.210386 5.044457 12 O 3.120279 2.428053 2.897469 4.702686 1.207407 13 O 2.411530 5.346267 6.367363 1.377992 5.025736 14 O 3.734643 2.328250 3.034569 4.407938 1.376095 15 C 3.857707 6.730854 7.773016 2.414091 6.316016 16 H 4.412180 7.091304 8.155963 2.559654 6.802694 17 H 4.246598 6.964122 8.011827 2.891182 6.325201 18 H 4.270186 7.317617 8.310909 3.222524 6.954443 19 C 4.409768 3.692126 4.354405 4.807825 2.416392 20 H 5.375898 4.307933 4.862687 5.576782 3.217224 21 H 4.677457 3.993177 4.505612 5.402218 2.556022 22 H 4.065690 4.127379 4.964876 4.075376 2.907432 11 12 13 14 15 11 O 0.000000 12 O 5.536874 0.000000 13 O 2.265797 5.052586 0.000000 14 O 4.781693 2.267489 5.278451 0.000000 15 C 2.693889 6.305968 1.452530 6.403697 0.000000 16 H 2.379921 6.962634 2.111222 6.752880 1.096406 17 H 3.067632 6.224859 2.066014 6.293014 1.094180 18 H 3.665579 6.828604 2.007976 7.207406 1.095096 19 C 5.090449 2.707299 5.496714 1.453660 6.405584 20 H 5.672445 3.660582 6.382724 2.010304 7.214678 21 H 5.848834 2.373641 5.880566 2.113526 6.807612 22 H 4.280019 3.121369 4.704221 2.063231 5.469703 16 17 18 19 20 16 H 0.000000 17 H 1.804688 0.000000 18 H 1.815435 1.813800 0.000000 19 C 6.822947 6.048673 7.245931 0.000000 20 H 7.526367 6.826387 8.118792 1.094993 0.000000 21 H 7.366234 6.394942 7.545877 1.096218 1.815035 22 H 5.870469 5.043749 6.352414 1.094527 1.813422 21 22 21 H 0.000000 22 H 1.806338 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4296257 0.4907523 0.4418973 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.3011453808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000096 -0.000074 0.000044 Rot= 1.000000 0.000025 0.000009 -0.000017 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) = -0.223634223297 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=1.59D-02 Max=1.67D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.12D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.03D-06 Max=2.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.65D-07 Max=4.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-09 Max=2.00D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057101 -0.000076750 -0.000045742 2 1 -0.000008349 -0.000006234 -0.000005700 3 6 -0.000057854 -0.000095216 -0.000031150 4 1 -0.000004663 -0.000009299 -0.000002831 5 6 -0.000088774 -0.000045109 -0.000035748 6 1 -0.000008054 -0.000005268 -0.000003194 7 6 -0.000012163 -0.000014708 -0.000036868 8 1 -0.000004005 0.000004790 -0.000006043 9 6 -0.000145683 0.000077660 -0.000066949 10 6 0.000113307 -0.000026250 0.000034723 11 8 -0.000305067 0.000451641 -0.000011261 12 8 0.000343009 -0.000000513 0.000083108 13 8 -0.000092999 -0.000130065 -0.000066167 14 8 0.000110513 -0.000099390 0.000068052 15 6 -0.000143853 0.000053076 -0.000068583 16 1 -0.000009324 0.000018812 0.000049581 17 1 -0.000019067 0.000048728 -0.000037866 18 1 0.000016158 -0.000029520 -0.000013569 19 6 0.000279129 -0.000110211 0.000158036 20 1 -0.000001378 0.000000728 0.000011007 21 1 0.000045538 0.000012777 -0.000017840 22 1 0.000050680 -0.000019680 0.000045005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451641 RMS 0.000104602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt201 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 20 Maximum DWI gradient std dev = 0.054009370 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 130 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.03365 # OF POINTS ALONG THE PATH = 201 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502840 1.919929 0.016802 2 1 0 1.694596 2.994763 -0.088533 3 6 0 0.253745 1.450670 -0.601958 4 1 0 0.185166 1.602121 -1.689211 5 6 0 -0.728300 0.867770 0.094873 6 1 0 -0.692017 0.715339 1.179670 7 6 0 2.363275 1.118379 0.650030 8 1 0 3.297171 1.475298 1.092957 9 6 0 -1.945850 0.366367 -0.573917 10 6 0 2.129698 -0.335922 0.836630 11 8 0 -2.176246 0.227136 -1.753993 12 8 0 1.880737 -0.932650 1.856322 13 8 0 -2.868640 0.036729 0.394955 14 8 0 2.259736 -0.967743 -0.378928 15 6 0 -4.127897 -0.528011 -0.058045 16 1 0 -4.420036 -0.111092 -1.029081 17 1 0 -4.001065 -1.613013 -0.120592 18 1 0 -4.827425 -0.243752 0.735122 19 6 0 2.002859 -2.398041 -0.416243 20 1 0 2.644538 -2.746534 -1.232230 21 1 0 2.261990 -2.871963 0.537654 22 1 0 0.941466 -2.532669 -0.647051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096874 0.000000 3 C 1.470819 2.173449 0.000000 4 H 2.178934 2.603844 1.099891 0.000000 5 C 2.468020 3.229266 1.337818 2.134630 0.000000 6 H 2.760562 3.535539 2.146946 3.128308 1.096055 7 C 1.335592 2.124481 2.475481 3.232679 3.151006 8 H 2.139025 2.504583 3.483645 4.176257 4.191620 9 C 3.828312 4.516294 2.452493 2.704107 1.476860 10 C 2.480712 3.484064 2.963215 3.730562 3.188609 11 O 4.420061 5.041521 2.954501 2.733321 2.434186 12 O 3.415238 4.386535 3.790839 4.676626 3.626471 13 O 4.774859 5.459565 3.569643 4.014963 2.315542 14 O 3.011336 4.013124 3.149994 3.553151 3.538638 15 C 6.140295 6.805314 4.838368 5.079436 3.678159 16 H 6.348179 6.922405 4.946288 4.957696 3.981251 17 H 6.541677 7.326199 5.265100 5.506558 4.112384 18 H 6.728280 7.328243 5.520610 5.866063 4.295139 19 C 4.368343 5.411539 4.231603 4.574468 4.287889 20 H 4.963812 5.930676 4.871309 5.016786 5.118636 21 H 4.879532 5.927269 4.900706 5.411983 4.808690 22 H 4.536681 5.606394 4.042522 4.330655 3.860254 6 7 8 9 10 6 H 0.000000 7 C 3.126943 0.000000 8 H 4.061857 1.093498 0.000000 9 C 2.183792 4.542261 5.612261 0.000000 10 C 3.030660 1.484712 2.170073 4.369548 0.000000 11 O 3.323801 5.213529 6.294547 1.210391 5.056630 12 O 3.129344 2.427902 2.896071 4.715536 1.207410 13 O 2.411218 5.348641 6.369766 1.378011 5.031632 14 O 3.738294 2.328386 3.034991 4.416427 1.376114 15 C 3.857866 6.734039 7.776226 2.413993 6.324147 16 H 4.411314 7.095373 8.159348 2.560612 6.813988 17 H 4.249906 6.968442 8.017146 2.889179 6.335100 18 H 4.268380 7.319071 8.312174 3.223244 6.958473 19 C 4.416156 3.692161 4.353813 4.822771 2.416219 20 H 5.379073 4.308081 4.863773 5.585266 3.218119 21 H 4.691171 3.993210 4.503182 5.424785 2.557028 22 H 4.068751 4.127241 4.963948 4.092231 2.904979 11 12 13 14 15 11 O 0.000000 12 O 5.553250 0.000000 13 O 2.265754 5.062793 0.000000 14 O 4.795464 2.267425 5.282812 0.000000 15 C 2.693590 6.319194 1.452539 6.410787 0.000000 16 H 2.382119 6.978556 2.111056 6.765789 1.096392 17 H 3.063350 6.242329 2.066356 6.299265 1.094179 18 H 3.666903 6.836015 2.007790 7.210625 1.095106 19 C 5.113320 2.706813 5.506146 1.453661 6.419617 20 H 5.688137 3.662338 6.386659 2.010048 7.222633 21 H 5.878265 2.375958 5.899510 2.113334 6.832249 22 H 4.308361 3.115954 4.712164 2.063666 5.483067 16 17 18 19 20 16 H 0.000000 17 H 1.804621 0.000000 18 H 1.815483 1.813834 0.000000 19 C 6.845384 6.062242 7.253921 0.000000 20 H 7.542879 6.832617 8.121861 1.095005 0.000000 21 H 7.397739 6.422157 7.563484 1.096207 1.815094 22 H 5.895395 5.054853 6.358431 1.094510 1.813457 21 22 21 H 0.000000 22 H 1.806220 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4303902 0.4892357 0.4406380 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.1405906570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000100 -0.000078 0.000044 Rot= 1.000000 0.000024 0.000008 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223675803993 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=1.59D-02 Max=1.67D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.71D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.02D-06 Max=2.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.64D-07 Max=4.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.04D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-09 Max=2.00D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053402 -0.000073852 -0.000044451 2 1 -0.000007815 -0.000006036 -0.000005545 3 6 -0.000054628 -0.000091176 -0.000030451 4 1 -0.000004217 -0.000009282 -0.000002755 5 6 -0.000085714 -0.000038118 -0.000034316 6 1 -0.000007915 -0.000004202 -0.000002940 7 6 -0.000011545 -0.000015188 -0.000035665 8 1 -0.000003857 0.000004378 -0.000005835 9 6 -0.000139618 0.000076254 -0.000063939 10 6 0.000106707 -0.000025505 0.000032515 11 8 -0.000289262 0.000431829 -0.000005111 12 8 0.000321092 0.000000540 0.000077627 13 8 -0.000088376 -0.000123471 -0.000065357 14 8 0.000106579 -0.000097420 0.000065715 15 6 -0.000136576 0.000045134 -0.000066210 16 1 -0.000007936 0.000015772 0.000052016 17 1 -0.000018247 0.000051157 -0.000036415 18 1 0.000018063 -0.000030893 -0.000016227 19 6 0.000265466 -0.000106524 0.000151459 20 1 -0.000003796 0.000000975 0.000011916 21 1 0.000043136 0.000013792 -0.000020565 22 1 0.000051861 -0.000018162 0.000044534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431829 RMS 0.000099629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt202 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 17 Maximum DWI gradient std dev = 0.060193886 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 131 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.21084 # OF POINTS ALONG THE PATH = 202 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500961 1.917462 0.015216 2 1 0 1.691450 2.992562 -0.090803 3 6 0 0.251934 1.447579 -0.603042 4 1 0 0.183514 1.598282 -1.690478 5 6 0 -0.731125 0.866582 0.093939 6 1 0 -0.695087 0.713855 1.178649 7 6 0 2.362935 1.117911 0.648767 8 1 0 3.296328 1.477344 1.090932 9 6 0 -1.950259 0.369200 -0.575046 10 6 0 2.133364 -0.336658 0.837513 11 8 0 -2.183825 0.238071 -1.755431 12 8 0 1.888799 -0.932815 1.858606 13 8 0 -2.870860 0.033637 0.393902 14 8 0 2.262616 -0.969888 -0.377419 15 6 0 -4.131971 -0.526207 -0.060048 16 1 0 -4.428642 -0.097464 -1.024521 17 1 0 -4.005437 -1.610348 -0.136557 18 1 0 -4.827717 -0.251730 0.739877 19 6 0 2.012163 -2.401415 -0.411218 20 1 0 2.647832 -2.747150 -1.233078 21 1 0 2.282892 -2.873103 0.540547 22 1 0 0.949337 -2.541932 -0.631607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096980 0.000000 3 C 1.470749 2.172917 0.000000 4 H 2.178746 2.603238 1.099959 0.000000 5 C 2.468350 3.228434 1.337813 2.134500 0.000000 6 H 2.761318 3.535474 2.147004 3.128265 1.096003 7 C 1.335540 2.124188 2.476294 3.233063 3.153443 8 H 2.138740 2.503600 3.484074 4.176179 4.193733 9 C 3.828374 4.514262 2.452211 2.703298 1.476895 10 C 2.481363 3.484360 2.966223 3.733181 3.194680 11 O 4.419638 5.037457 2.953614 2.731060 2.434242 12 O 3.416516 4.387223 3.795433 4.680858 3.635365 13 O 4.775460 5.459381 3.570010 4.015215 2.315652 14 O 3.011822 4.013651 3.152443 3.555599 3.543626 15 C 6.140611 6.804037 4.838315 5.078895 3.678224 16 H 6.348320 6.919220 4.946978 4.958935 3.981453 17 H 6.541323 7.324166 5.262484 5.500663 4.112109 18 H 6.729242 7.329052 5.522131 5.868698 4.295338 19 C 4.369882 5.412995 4.236739 4.580178 4.296582 20 H 4.963080 5.929903 4.871656 5.016458 5.122244 21 H 4.882305 5.929118 4.909265 5.420161 4.823796 22 H 4.539699 5.610154 4.050110 4.341551 3.868894 6 7 8 9 10 6 H 0.000000 7 C 3.129782 0.000000 8 H 4.064727 1.093583 0.000000 9 C 2.183962 4.545540 5.615171 0.000000 10 C 3.036459 1.484621 2.169634 4.378303 0.000000 11 O 3.324386 5.217980 6.298386 1.210396 5.068707 12 O 3.138523 2.427754 2.894707 4.728242 1.207412 13 O 2.410915 5.351001 6.372154 1.378030 5.037476 14 O 3.742238 2.328524 3.035385 4.424989 1.376135 15 C 3.858017 6.737162 7.779370 2.413886 6.332137 16 H 4.410400 7.099475 8.162739 2.561676 6.825269 17 H 4.253246 6.972539 8.022241 2.886978 6.344760 18 H 4.266557 7.320498 8.313425 3.224025 6.962283 19 C 4.422871 3.692189 4.353195 4.837762 2.416038 20 H 5.382387 4.308271 4.864969 5.593486 3.219083 21 H 4.705508 3.993283 4.500708 5.447628 2.558144 22 H 4.072016 4.126992 4.962871 4.109204 2.902321 11 12 13 14 15 11 O 0.000000 12 O 5.569426 0.000000 13 O 2.265710 5.072843 0.000000 14 O 4.809254 2.267360 5.287208 0.000000 15 C 2.693272 6.332158 1.452549 6.417813 0.000000 16 H 2.384536 6.994304 2.110875 6.778849 1.096377 17 H 3.058705 6.259532 2.066722 6.305291 1.094179 18 H 3.668328 6.843027 2.007591 7.213662 1.095117 19 C 5.136158 2.706308 5.515579 1.453663 6.433515 20 H 5.703447 3.664212 6.390290 2.009777 7.230098 21 H 5.907832 2.378510 5.918767 2.113126 6.857048 22 H 4.336831 3.110146 4.720078 2.064130 5.496319 16 17 18 19 20 16 H 0.000000 17 H 1.804550 0.000000 18 H 1.815533 1.813870 0.000000 19 C 6.867918 6.075586 7.261551 0.000000 20 H 7.559154 6.838177 8.124254 1.095017 0.000000 21 H 7.429555 6.449504 7.581035 1.096193 1.815156 22 H 5.920512 5.065838 6.363989 1.094493 1.813495 21 22 21 H 0.000000 22 H 1.806097 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4311509 0.4877374 0.4393871 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.9810773499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000104 -0.000083 0.000043 Rot= 1.000000 0.000024 0.000008 -0.000019 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) = -0.223715415439 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=1.59D-02 Max=1.68D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.71D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.02D-06 Max=2.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.64D-07 Max=4.44D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.04D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.37D-09 Max=2.00D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049796 -0.000070856 -0.000043103 2 1 -0.000007290 -0.000005828 -0.000005384 3 6 -0.000051540 -0.000087048 -0.000029595 4 1 -0.000003812 -0.000009210 -0.000002644 5 6 -0.000082445 -0.000031681 -0.000032854 6 1 -0.000007735 -0.000003235 -0.000002710 7 6 -0.000010883 -0.000015541 -0.000034506 8 1 -0.000003701 0.000003983 -0.000005638 9 6 -0.000133520 0.000074586 -0.000060948 10 6 0.000100243 -0.000024690 0.000030294 11 8 -0.000273640 0.000411961 0.000000676 12 8 0.000299667 0.000001561 0.000072322 13 8 -0.000083725 -0.000117074 -0.000064443 14 8 0.000102494 -0.000095311 0.000063327 15 6 -0.000129688 0.000037607 -0.000063962 16 1 -0.000006477 0.000012584 0.000054564 17 1 -0.000017548 0.000053850 -0.000034834 18 1 0.000020079 -0.000032159 -0.000019136 19 6 0.000251759 -0.000102955 0.000144948 20 1 -0.000006225 0.000001230 0.000013015 21 1 0.000040582 0.000014838 -0.000023373 22 1 0.000053200 -0.000016611 0.000043983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411961 RMS 0.000094742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt203 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 17 Maximum DWI gradient std dev = 0.067297889 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 132 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.38803 # OF POINTS ALONG THE PATH = 203 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499118 1.914978 0.013600 2 1 0 1.688368 2.990336 -0.093117 3 6 0 0.250149 1.444487 -0.604153 4 1 0 0.181953 1.594296 -1.691794 5 6 0 -0.733984 0.865551 0.093014 6 1 0 -0.698249 0.712686 1.177664 7 6 0 2.362601 1.117405 0.647480 8 1 0 3.295496 1.479323 1.088878 9 6 0 -1.954665 0.372106 -0.576143 10 6 0 2.136979 -0.337409 0.838378 11 8 0 -2.191369 0.249034 -1.756776 12 8 0 1.896698 -0.932951 1.860848 13 8 0 -2.873067 0.030554 0.392825 14 8 0 2.265531 -0.972079 -0.375901 15 6 0 -4.135946 -0.524555 -0.062057 16 1 0 -4.437355 -0.083760 -1.019584 17 1 0 -4.009523 -1.607597 -0.152971 18 1 0 -4.827828 -0.260436 0.744693 19 6 0 2.021454 -2.404787 -0.406177 20 1 0 2.650681 -2.747791 -1.234133 21 1 0 2.304142 -2.874205 0.543212 22 1 0 0.957235 -2.551173 -0.615675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097086 0.000000 3 C 1.470681 2.172390 0.000000 4 H 2.178561 2.602686 1.100025 0.000000 5 C 2.468673 3.227560 1.337807 2.134373 0.000000 6 H 2.762060 3.535324 2.147059 3.128223 1.095951 7 C 1.335488 2.123898 2.477099 3.233396 3.155899 8 H 2.138456 2.502626 3.484495 4.176063 4.195851 9 C 3.828429 4.512219 2.451936 2.702510 1.476930 10 C 2.482010 3.484654 2.969204 3.735690 3.200798 11 O 4.419196 5.033374 2.952738 2.728848 2.434294 12 O 3.417762 4.387888 3.799943 4.684933 3.644220 13 O 4.776072 5.459225 3.570385 4.015479 2.315768 14 O 3.012341 4.014202 3.154941 3.557970 3.548782 15 C 6.140927 6.802797 4.838267 5.078368 3.678286 16 H 6.348553 6.916132 4.947809 4.960418 3.981711 17 H 6.540750 7.321921 5.259619 5.494412 4.111706 18 H 6.730317 7.330092 5.523767 5.871491 4.295589 19 C 4.371433 5.414453 4.241890 4.585765 4.305432 20 H 4.962293 5.929086 4.871819 5.015754 5.125770 21 H 4.885164 5.931014 4.917971 5.428300 4.839284 22 H 4.542701 5.613906 4.057759 4.352472 3.877688 6 7 8 9 10 6 H 0.000000 7 C 3.132682 0.000000 8 H 4.067630 1.093668 0.000000 9 C 2.184128 4.548792 5.618043 0.000000 10 C 3.042422 1.484531 2.169199 4.387007 0.000000 11 O 3.324954 5.222371 6.302146 1.210401 5.080682 12 O 3.147795 2.427610 2.893378 4.740791 1.207415 13 O 2.410624 5.353346 6.374527 1.378049 5.043260 14 O 3.746463 2.328664 3.035750 4.433619 1.376156 15 C 3.858164 6.740221 7.782448 2.413767 6.339983 16 H 4.409437 7.103611 8.166138 2.562850 6.836536 17 H 4.256622 6.976412 8.027114 2.884569 6.354183 18 H 4.264721 7.321896 8.314662 3.224869 6.965862 19 C 4.429896 3.692210 4.352549 4.852788 2.415847 20 H 5.385814 4.308503 4.866277 5.601421 3.220114 21 H 4.720452 3.993400 4.498192 5.470734 2.559375 22 H 4.075472 4.126631 4.961639 4.126292 2.899452 11 12 13 14 15 11 O 0.000000 12 O 5.585391 0.000000 13 O 2.265664 5.082726 0.000000 14 O 4.823058 2.267292 5.291635 0.000000 15 C 2.692934 6.344852 1.452558 6.424770 0.000000 16 H 2.387186 7.009867 2.110678 6.792062 1.096360 17 H 3.053679 6.276469 2.067115 6.311092 1.094179 18 H 3.669853 6.849623 2.007380 7.216502 1.095128 19 C 5.158950 2.705784 5.525001 1.453665 6.447268 20 H 5.718353 3.666202 6.393590 2.009491 7.237046 21 H 5.937524 2.381311 5.938328 2.112899 6.882001 22 H 4.365430 3.103933 4.727960 2.064623 5.509461 16 17 18 19 20 16 H 0.000000 17 H 1.804477 0.000000 18 H 1.815587 1.813909 0.000000 19 C 6.890548 6.088704 7.268797 0.000000 20 H 7.575179 6.843046 8.125933 1.095029 0.000000 21 H 7.461682 6.476985 7.598512 1.096178 1.815220 22 H 5.945828 5.076723 6.369068 1.094477 1.813535 21 22 21 H 0.000000 22 H 1.805971 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4319071 0.4862585 0.4381454 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.8227208006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000107 -0.000088 0.000043 Rot= 1.000000 0.000023 0.000007 -0.000020 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) = -0.223753080051 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=1.59D-02 Max=1.68D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.14D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.01D-06 Max=2.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.63D-07 Max=4.55D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.16D-08 Max=2.03D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.37D-09 Max=2.00D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046283 -0.000067768 -0.000041700 2 1 -0.000006779 -0.000005611 -0.000005217 3 6 -0.000048580 -0.000082842 -0.000028602 4 1 -0.000003446 -0.000009081 -0.000002502 5 6 -0.000078982 -0.000025795 -0.000031375 6 1 -0.000007514 -0.000002367 -0.000002506 7 6 -0.000010188 -0.000015767 -0.000033378 8 1 -0.000003537 0.000003605 -0.000005449 9 6 -0.000127394 0.000072667 -0.000057993 10 6 0.000093912 -0.000023810 0.000028070 11 8 -0.000258216 0.000392063 0.000006103 12 8 0.000278742 0.000002543 0.000067194 13 8 -0.000079050 -0.000110883 -0.000063433 14 8 0.000098260 -0.000093067 0.000060901 15 6 -0.000123194 0.000030494 -0.000061817 16 1 -0.000004936 0.000009231 0.000057230 17 1 -0.000016974 0.000056820 -0.000033102 18 1 0.000022210 -0.000033306 -0.000022314 19 6 0.000238032 -0.000099510 0.000138496 20 1 -0.000008657 0.000001496 0.000014312 21 1 0.000037868 0.000015913 -0.000026261 22 1 0.000054706 -0.000015025 0.000043341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392063 RMS 0.000089950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt204 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 17 Maximum DWI gradient std dev = 0.075464934 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 133 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.56522 # OF POINTS ALONG THE PATH = 204 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497312 1.912481 0.011953 2 1 0 1.685353 2.988086 -0.095477 3 6 0 0.248391 1.441399 -0.605288 4 1 0 0.180475 1.590178 -1.693154 5 6 0 -0.736874 0.864673 0.092102 6 1 0 -0.701493 0.711821 1.176714 7 6 0 2.362274 1.116865 0.646168 8 1 0 3.294680 1.481231 1.086791 9 6 0 -1.959063 0.375082 -0.577207 10 6 0 2.140541 -0.338172 0.839223 11 8 0 -2.198873 0.260022 -1.758027 12 8 0 1.904429 -0.933057 1.863048 13 8 0 -2.875257 0.027478 0.391727 14 8 0 2.268479 -0.974315 -0.374376 15 6 0 -4.139818 -0.523055 -0.064073 16 1 0 -4.446181 -0.069976 -1.014245 17 1 0 -4.013324 -1.604738 -0.169852 18 1 0 -4.827744 -0.269891 0.749559 19 6 0 2.030723 -2.408158 -0.401119 20 1 0 2.653061 -2.748463 -1.235389 21 1 0 2.325736 -2.875264 0.545636 22 1 0 0.965161 -2.560386 -0.599243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097190 0.000000 3 C 1.470615 2.171867 0.000000 4 H 2.178377 2.602186 1.100091 0.000000 5 C 2.468990 3.226647 1.337801 2.134250 0.000000 6 H 2.762788 3.535094 2.147113 3.128182 1.095901 7 C 1.335437 2.123612 2.477895 3.233682 3.158371 8 H 2.138173 2.501660 3.484910 4.175912 4.197973 9 C 3.828477 4.510169 2.451668 2.701744 1.476963 10 C 2.482651 3.484946 2.972156 3.738091 3.206952 11 O 4.418737 5.029276 2.951874 2.726687 2.434342 12 O 3.418974 4.388528 3.804364 4.688849 3.653021 13 O 4.776696 5.459096 3.570768 4.015751 2.315891 14 O 3.012895 4.014778 3.157490 3.560275 3.554099 15 C 6.141242 6.801596 4.838220 5.077853 3.678343 16 H 6.348884 6.913145 4.948788 4.962154 3.982026 17 H 6.539954 7.319459 5.256498 5.487795 4.111173 18 H 6.731504 7.331366 5.525511 5.874433 4.295894 19 C 4.372994 5.415916 4.247056 4.591238 4.314427 20 H 4.961453 5.928225 4.871797 5.014682 5.129195 21 H 4.888109 5.932958 4.926821 5.436405 4.855142 22 H 4.545688 5.617650 4.065474 4.363434 3.886632 6 7 8 9 10 6 H 0.000000 7 C 3.135635 0.000000 8 H 4.070562 1.093752 0.000000 9 C 2.184288 4.552015 5.620878 0.000000 10 C 3.048531 1.484442 2.168768 4.395652 0.000000 11 O 3.325503 5.226700 6.305828 1.210406 5.092549 12 O 3.157136 2.427468 2.892086 4.753172 1.207416 13 O 2.410348 5.355673 6.376883 1.378068 5.048978 14 O 3.750955 2.328807 3.036084 4.442310 1.376179 15 C 3.858309 6.743217 7.785462 2.413638 6.347679 16 H 4.408423 7.107786 8.169548 2.564144 6.847786 17 H 4.260037 6.980062 8.031767 2.881946 6.363370 18 H 4.262882 7.323260 8.315884 3.225775 6.969196 19 C 4.437210 3.692225 4.351875 4.867836 2.415647 20 H 5.389326 4.308779 4.867700 5.609048 3.221210 21 H 4.735985 3.993562 4.495637 5.494091 2.560728 22 H 4.079105 4.126154 4.960245 4.143494 2.896366 11 12 13 14 15 11 O 0.000000 12 O 5.601134 0.000000 13 O 2.265615 5.092427 0.000000 14 O 4.836870 2.267223 5.296085 0.000000 15 C 2.692574 6.357265 1.452568 6.431655 0.000000 16 H 2.390084 7.025238 2.110463 6.805433 1.096342 17 H 3.048255 6.293142 2.067534 6.316670 1.094179 18 H 3.671479 6.855785 2.007156 7.219129 1.095140 19 C 5.181686 2.705240 5.534399 1.453668 6.460866 20 H 5.732835 3.668304 6.396534 2.009191 7.243454 21 H 5.967325 2.384375 5.958182 2.112655 6.907100 22 H 4.394155 3.097305 4.735807 2.065145 5.522494 16 17 18 19 20 16 H 0.000000 17 H 1.804400 0.000000 18 H 1.815644 1.813950 0.000000 19 C 6.913270 6.101597 7.275632 0.000000 20 H 7.590944 6.847202 8.126856 1.095042 0.000000 21 H 7.494113 6.504603 7.615894 1.096160 1.815288 22 H 5.971348 5.087530 6.373648 1.094462 1.813577 21 22 21 H 0.000000 22 H 1.805840 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4326579 0.4848002 0.4369136 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.6656441504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000111 -0.000092 0.000042 Rot= 1.000000 0.000022 0.000006 -0.000021 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) = -0.223788819971 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=1.59D-02 Max=1.69D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.14D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.32D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.01D-06 Max=2.65D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.63D-07 Max=4.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.16D-08 Max=2.03D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.37D-09 Max=1.99D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042866 -0.000064594 -0.000040246 2 1 -0.000006278 -0.000005384 -0.000005044 3 6 -0.000045740 -0.000078560 -0.000027487 4 1 -0.000003118 -0.000008898 -0.000002335 5 6 -0.000075335 -0.000020459 -0.000029894 6 1 -0.000007257 -0.000001597 -0.000002326 7 6 -0.000009472 -0.000015874 -0.000032267 8 1 -0.000003366 0.000003238 -0.000005266 9 6 -0.000121252 0.000070502 -0.000055091 10 6 0.000087716 -0.000022865 0.000025846 11 8 -0.000243001 0.000372164 0.000011177 12 8 0.000258323 0.000003479 0.000062249 13 8 -0.000074360 -0.000104899 -0.000062335 14 8 0.000093878 -0.000090685 0.000058444 15 6 -0.000117102 0.000023786 -0.000059756 16 1 -0.000003303 0.000005690 0.000060022 17 1 -0.000016530 0.000060081 -0.000031196 18 1 0.000024464 -0.000034323 -0.000025778 19 6 0.000224309 -0.000096190 0.000132098 20 1 -0.000011081 0.000001777 0.000015814 21 1 0.000034987 0.000017012 -0.000029224 22 1 0.000056380 -0.000013402 0.000042595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372164 RMS 0.000085263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt205 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 19 Maximum DWI gradient std dev = 0.084864716 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 134 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.74241 # OF POINTS ALONG THE PATH = 205 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495546 1.909973 0.010275 2 1 0 1.682409 2.985816 -0.097884 3 6 0 0.246659 1.438319 -0.606444 4 1 0 0.179073 1.585942 -1.694554 5 6 0 -0.739788 0.863944 0.091203 6 1 0 -0.704808 0.711247 1.175800 7 6 0 2.361956 1.116291 0.644827 8 1 0 3.293884 1.483069 1.084665 9 6 0 -1.963450 0.378124 -0.578236 10 6 0 2.144046 -0.338946 0.840047 11 8 0 -2.206335 0.271031 -1.759182 12 8 0 1.911981 -0.933131 1.865204 13 8 0 -2.877424 0.024405 0.390608 14 8 0 2.271458 -0.976594 -0.372844 15 6 0 -4.143586 -0.521705 -0.066100 16 1 0 -4.455125 -0.056107 -1.008481 17 1 0 -4.016843 -1.601750 -0.187223 18 1 0 -4.827451 -0.280116 0.754463 19 6 0 2.039964 -2.411526 -0.396043 20 1 0 2.654948 -2.749173 -1.236839 21 1 0 2.347668 -2.876277 0.547803 22 1 0 0.973122 -2.569565 -0.582297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097294 0.000000 3 C 1.470551 2.171350 0.000000 4 H 2.178196 2.601735 1.100156 0.000000 5 C 2.469301 3.225699 1.337795 2.134130 0.000000 6 H 2.763503 3.534790 2.147164 3.128141 1.095852 7 C 1.335385 2.123329 2.478682 3.233922 3.160853 8 H 2.137892 2.500705 3.485317 4.175726 4.200095 9 C 3.828519 4.508113 2.451406 2.700998 1.476996 10 C 2.483287 3.485236 2.975077 3.740390 3.213131 11 O 4.418262 5.025167 2.951025 2.724581 2.434385 12 O 3.420150 4.389142 3.808690 4.692608 3.661753 13 O 4.777330 5.458998 3.571156 4.016026 2.316022 14 O 3.013485 4.015380 3.160092 3.562524 3.559567 15 C 6.141555 6.800436 4.838173 5.077343 3.678397 16 H 6.349316 6.910268 4.949921 4.964152 3.982402 17 H 6.538933 7.316777 5.253115 5.480797 4.110506 18 H 6.732800 7.332877 5.527357 5.877511 4.296251 19 C 4.374568 5.417384 4.252237 4.596607 4.323555 20 H 4.960560 5.927323 4.871585 5.013251 5.132498 21 H 4.891139 5.934949 4.935814 5.444480 4.871357 22 H 4.548662 5.621388 4.073262 4.374456 3.895721 6 7 8 9 10 6 H 0.000000 7 C 3.138635 0.000000 8 H 4.073518 1.093835 0.000000 9 C 2.184444 4.555207 5.623674 0.000000 10 C 3.054767 1.484356 2.168341 4.404230 0.000000 11 O 3.326033 5.230966 6.309431 1.210411 5.104301 12 O 3.166518 2.427330 2.890834 4.765370 1.207418 13 O 2.410091 5.357979 6.379221 1.378087 5.054620 14 O 3.755697 2.328952 3.036385 4.451055 1.376203 15 C 3.858456 6.746148 7.788411 2.413497 6.355220 16 H 4.407357 7.111999 8.172972 2.565563 6.859017 17 H 4.263492 6.983490 8.036202 2.879100 6.372324 18 H 4.261046 7.324585 8.317087 3.226743 6.972270 19 C 4.444792 3.692233 4.351171 4.882895 2.415438 20 H 5.392893 4.309098 4.869239 5.616346 3.222370 21 H 4.752086 3.993773 4.493044 5.517683 2.562209 22 H 4.082901 4.125558 4.958683 4.160810 2.893058 11 12 13 14 15 11 O 0.000000 12 O 5.616646 0.000000 13 O 2.265564 5.101931 0.000000 14 O 4.850683 2.267151 5.300551 0.000000 15 C 2.692192 6.369387 1.452578 6.438462 0.000000 16 H 2.393246 7.040403 2.110230 6.818962 1.096321 17 H 3.042418 6.309553 2.067981 6.322025 1.094181 18 H 3.673203 6.861495 2.006920 7.221524 1.095153 19 C 5.204355 2.704676 5.543760 1.453670 6.474301 20 H 5.746873 3.670515 6.399098 2.008877 7.249296 21 H 5.997222 2.387716 5.978315 2.112391 6.932334 22 H 4.423007 3.090248 4.743619 2.065696 5.535421 16 17 18 19 20 16 H 0.000000 17 H 1.804319 0.000000 18 H 1.815703 1.813994 0.000000 19 C 6.936083 6.114266 7.282029 0.000000 20 H 7.606437 6.850625 8.126980 1.095056 0.000000 21 H 7.526843 6.532357 7.633157 1.096139 1.815357 22 H 5.997080 5.098284 6.377707 1.094448 1.813621 21 22 21 H 0.000000 22 H 1.805706 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4334023 0.4833636 0.4356927 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.5099795932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000115 -0.000097 0.000042 Rot= 1.000000 0.000021 0.000006 -0.000022 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) = -0.223822657018 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=1.59D-02 Max=1.69D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.13D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.32D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.00D-06 Max=2.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.62D-07 Max=4.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.16D-08 Max=2.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.36D-09 Max=1.99D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039545 -0.000061342 -0.000038744 2 1 -0.000005790 -0.000005150 -0.000004865 3 6 -0.000043008 -0.000074211 -0.000026270 4 1 -0.000002824 -0.000008661 -0.000002146 5 6 -0.000071518 -0.000015668 -0.000028424 6 1 -0.000006964 -0.000000924 -0.000002169 7 6 -0.000008742 -0.000015865 -0.000031165 8 1 -0.000003190 0.000002893 -0.000005088 9 6 -0.000115101 0.000068101 -0.000052246 10 6 0.000081643 -0.000021866 0.000023647 11 8 -0.000228008 0.000352293 0.000015899 12 8 0.000238418 0.000004366 0.000057478 13 8 -0.000069657 -0.000099127 -0.000061164 14 8 0.000089357 -0.000088175 0.000055961 15 6 -0.000111421 0.000017476 -0.000057761 16 1 -0.000001564 0.000001937 0.000062948 17 1 -0.000016222 0.000063649 -0.000029090 18 1 0.000026850 -0.000035194 -0.000029549 19 6 0.000210613 -0.000092999 0.000125744 20 1 -0.000013485 0.000002076 0.000017529 21 1 0.000031930 0.000018132 -0.000032258 22 1 0.000058227 -0.000011741 0.000041732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352293 RMS 0.000080693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt206 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 21 Maximum DWI gradient std dev = 0.095805299 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 135 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.91960 # OF POINTS ALONG THE PATH = 206 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493821 1.907459 0.008565 2 1 0 1.679541 2.983530 -0.100338 3 6 0 0.244952 1.435253 -0.607619 4 1 0 0.177740 1.581603 -1.695988 5 6 0 -0.742720 0.863358 0.090318 6 1 0 -0.708180 0.710949 1.174921 7 6 0 2.361648 1.115685 0.643456 8 1 0 3.293113 1.484834 1.082495 9 6 0 -1.967820 0.381228 -0.579230 10 6 0 2.147492 -0.339730 0.840848 11 8 0 -2.213753 0.282057 -1.760242 12 8 0 1.919345 -0.933170 1.867317 13 8 0 -2.879562 0.021332 0.389470 14 8 0 2.274465 -0.978917 -0.371308 15 6 0 -4.147245 -0.520505 -0.068137 16 1 0 -4.464192 -0.042151 -1.002264 17 1 0 -4.020083 -1.598609 -0.205101 18 1 0 -4.826933 -0.291135 0.759391 19 6 0 2.049167 -2.414891 -0.390948 20 1 0 2.656316 -2.749930 -1.238473 21 1 0 2.369928 -2.877240 0.549699 22 1 0 0.981122 -2.578703 -0.564828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097397 0.000000 3 C 1.470488 2.170838 0.000000 4 H 2.178016 2.601328 1.100220 0.000000 5 C 2.469605 3.224722 1.337789 2.134014 0.000000 6 H 2.764205 3.534420 2.147214 3.128101 1.095803 7 C 1.335334 2.123051 2.479458 3.234121 3.163342 8 H 2.137614 2.499760 3.485718 4.175511 4.202214 9 C 3.828556 4.506058 2.451150 2.700274 1.477028 10 C 2.483916 3.485523 2.977966 3.742591 3.219323 11 O 4.417773 5.021053 2.950192 2.722533 2.434425 12 O 3.421287 4.389728 3.812916 4.696213 3.670399 13 O 4.777974 5.458933 3.571547 4.016301 2.316159 14 O 3.014113 4.016011 3.162749 3.564730 3.565176 15 C 6.141866 6.799319 4.838123 5.076835 3.678448 16 H 6.349856 6.907508 4.951213 4.966424 3.982843 17 H 6.537683 7.313870 5.249464 5.473410 4.109703 18 H 6.734202 7.334628 5.529300 5.880713 4.296662 19 C 4.376155 5.418858 4.257434 4.601884 4.332802 20 H 4.959614 5.926382 4.871181 5.011471 5.135658 21 H 4.894255 5.936986 4.944947 5.452530 4.887912 22 H 4.551626 5.625120 4.081130 4.385556 3.904950 6 7 8 9 10 6 H 0.000000 7 C 3.141673 0.000000 8 H 4.076492 1.093917 0.000000 9 C 2.184595 4.558364 5.626428 0.000000 10 C 3.061110 1.484271 2.167920 4.412731 0.000000 11 O 3.326542 5.235169 6.312955 1.210417 5.115930 12 O 3.175914 2.427194 2.889624 4.777372 1.207419 13 O 2.409856 5.360261 6.381539 1.378106 5.060175 14 O 3.760671 2.329099 3.036652 4.459844 1.376228 15 C 3.858607 6.749013 7.791295 2.413345 6.362598 16 H 4.406237 7.116254 8.176411 2.567116 6.870224 17 H 4.266992 6.986697 8.040421 2.876023 6.381047 18 H 4.259221 7.325864 8.318270 3.227771 6.975069 19 C 4.452616 3.692235 4.350436 4.897950 2.415219 20 H 5.396479 4.309462 4.870896 5.623289 3.223591 21 H 4.768727 3.994034 4.490415 5.541494 2.563826 22 H 4.086843 4.124840 4.956946 4.178236 2.889523 11 12 13 14 15 11 O 0.000000 12 O 5.631914 0.000000 13 O 2.265511 5.111224 0.000000 14 O 4.864493 2.267078 5.305023 0.000000 15 C 2.691787 6.381206 1.452589 6.445185 0.000000 16 H 2.396689 7.055349 2.109978 6.832652 1.096299 17 H 3.036148 6.325704 2.068457 6.327161 1.094183 18 H 3.675026 6.866729 2.006672 7.223667 1.095166 19 C 5.226947 2.704092 5.553071 1.453673 6.487560 20 H 5.760447 3.672829 6.401252 2.008550 7.254548 21 H 6.027198 2.391349 5.998711 2.112107 6.957692 22 H 4.451987 3.082753 4.751394 2.066277 5.548246 16 17 18 19 20 16 H 0.000000 17 H 1.804235 0.000000 18 H 1.815766 1.814040 0.000000 19 C 6.958983 6.126716 7.287960 0.000000 20 H 7.621647 6.853298 8.126263 1.095070 0.000000 21 H 7.559863 6.560249 7.650276 1.096117 1.815429 22 H 6.023030 5.109015 6.381224 1.094435 1.813668 21 22 21 H 0.000000 22 H 1.805568 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4341391 0.4819499 0.4344837 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.3558703632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000118 -0.000101 0.000041 Rot= 1.000000 0.000020 0.000005 -0.000023 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) = -0.223854612517 A.U. after 10 cycles NFock= 9 Conv=0.82D-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=1.59D-02 Max=1.70D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.13D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.32D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.99D-06 Max=2.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.62D-07 Max=4.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.16D-08 Max=2.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.36D-09 Max=1.98D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036323 -0.000058025 -0.000037197 2 1 -0.000005315 -0.000004908 -0.000004681 3 6 -0.000040367 -0.000069803 -0.000024971 4 1 -0.000002563 -0.000008373 -0.000001942 5 6 -0.000067561 -0.000011416 -0.000026979 6 1 -0.000006639 -0.000000345 -0.000002033 7 6 -0.000008005 -0.000015731 -0.000030061 8 1 -0.000003010 0.000002566 -0.000004910 9 6 -0.000108945 0.000065476 -0.000049465 10 6 0.000075697 -0.000020825 0.000021466 11 8 -0.000213249 0.000332483 0.000020277 12 8 0.000219030 0.000005195 0.000052889 13 8 -0.000064947 -0.000093577 -0.000059931 14 8 0.000084697 -0.000085534 0.000053468 15 6 -0.000106159 0.000011556 -0.000055815 16 1 0.000000294 -0.000002053 0.000066010 17 1 -0.000016054 0.000067536 -0.000026757 18 1 0.000029372 -0.000035906 -0.000033649 19 6 0.000196970 -0.000089938 0.000119432 20 1 -0.000015857 0.000002395 0.000019463 21 1 0.000028690 0.000019268 -0.000035351 22 1 0.000060245 -0.000010040 0.000040737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332483 RMS 0.000076254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt207 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 21 Maximum DWI gradient std dev = 0.108219177 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 136 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 24.09679 # OF POINTS ALONG THE PATH = 207 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492138 1.904942 0.006824 2 1 0 1.676753 2.981230 -0.102841 3 6 0 0.243271 1.432208 -0.608811 4 1 0 0.176468 1.577180 -1.697454 5 6 0 -0.745664 0.862911 0.089449 6 1 0 -0.711597 0.710911 1.174077 7 6 0 2.361353 1.115046 0.642051 8 1 0 3.292371 1.486524 1.080276 9 6 0 -1.972169 0.384390 -0.580186 10 6 0 2.150874 -0.340522 0.841625 11 8 0 -2.221123 0.293096 -1.761206 12 8 0 1.926511 -0.933172 1.869383 13 8 0 -2.881664 0.018254 0.388315 14 8 0 2.277497 -0.981283 -0.369766 15 6 0 -4.150794 -0.519455 -0.070186 16 1 0 -4.473388 -0.028103 -0.995565 17 1 0 -4.023048 -1.595289 -0.223506 18 1 0 -4.826172 -0.302969 0.764331 19 6 0 2.058325 -2.418252 -0.385834 20 1 0 2.657142 -2.750741 -1.240281 21 1 0 2.392507 -2.878150 0.551307 22 1 0 0.989167 -2.587795 -0.546826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097499 0.000000 3 C 1.470426 2.170332 0.000000 4 H 2.177838 2.600961 1.100283 0.000000 5 C 2.469903 3.223718 1.337782 2.133901 0.000000 6 H 2.764894 3.533990 2.147262 3.128062 1.095756 7 C 1.335284 2.122777 2.480225 3.234281 3.165833 8 H 2.137337 2.498826 3.486112 4.175267 4.204327 9 C 3.828588 4.504005 2.450901 2.699570 1.477060 10 C 2.484539 3.485806 2.980819 3.744700 3.225516 11 O 4.417272 5.016939 2.949378 2.720547 2.434459 12 O 3.422382 4.390284 3.817036 4.699664 3.678940 13 O 4.778627 5.458903 3.571939 4.016572 2.316303 14 O 3.014781 4.016671 3.165463 3.566905 3.570915 15 C 6.142175 6.798247 4.838069 5.076325 3.678495 16 H 6.350509 6.904873 4.952673 4.968978 3.983351 17 H 6.536203 7.310733 5.245539 5.465621 4.108762 18 H 6.735706 7.336619 5.531330 5.884025 4.297125 19 C 4.377757 5.420340 4.262649 4.607082 4.342151 20 H 4.958618 5.925404 4.870584 5.009356 5.138652 21 H 4.897458 5.939069 4.954218 5.460560 4.904790 22 H 4.554580 5.628849 4.089087 4.396754 3.914314 6 7 8 9 10 6 H 0.000000 7 C 3.144742 0.000000 8 H 4.079478 1.093998 0.000000 9 C 2.184741 4.561484 5.629140 0.000000 10 C 3.067536 1.484187 2.167503 4.421145 0.000000 11 O 3.327029 5.239307 6.316400 1.210422 5.127432 12 O 3.185290 2.427062 2.888459 4.789161 1.207419 13 O 2.409644 5.362514 6.383834 1.378125 5.065634 14 O 3.765854 2.329249 3.036884 4.468669 1.376254 15 C 3.858765 6.751810 7.794115 2.413181 6.369806 16 H 4.405061 7.120552 8.179867 2.568811 6.881404 17 H 4.270539 6.989684 8.044425 2.872708 6.389543 18 H 4.257414 7.327089 8.319426 3.228858 6.977575 19 C 4.460655 3.692231 4.349669 4.912988 2.414990 20 H 5.400052 4.309870 4.872670 5.629857 3.224871 21 H 4.785881 3.994348 4.487755 5.565504 2.565584 22 H 4.090913 4.123998 4.955027 4.195773 2.885757 11 12 13 14 15 11 O 0.000000 12 O 5.646927 0.000000 13 O 2.265456 5.120285 0.000000 14 O 4.878292 2.267002 5.309491 0.000000 15 C 2.691360 6.392709 1.452599 6.451818 0.000000 16 H 2.400432 7.070063 2.109706 6.846505 1.096275 17 H 3.029431 6.341595 2.068961 6.332082 1.094187 18 H 3.676943 6.871464 2.006411 7.225538 1.095181 19 C 5.249451 2.703487 5.562315 1.453676 6.500632 20 H 5.773541 3.675241 6.402970 2.008210 7.259184 21 H 6.057235 2.395291 6.019352 2.111802 6.983157 22 H 4.481096 3.074811 4.759129 2.066888 5.560973 16 17 18 19 20 16 H 0.000000 17 H 1.804148 0.000000 18 H 1.815831 1.814090 0.000000 19 C 6.981966 6.138951 7.293394 0.000000 20 H 7.636563 6.855205 8.124657 1.095085 0.000000 21 H 7.593161 6.588279 7.667220 1.096091 1.815503 22 H 6.049207 5.119756 6.384179 1.094423 1.813717 21 22 21 H 0.000000 22 H 1.805426 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4348669 0.4805607 0.4332877 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.2034701680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000121 -0.000106 0.000041 Rot= 1.000000 0.000019 0.000004 -0.000024 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) = -0.223884707905 A.U. after 11 cycles NFock= 10 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=1.59D-02 Max=1.70D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.13D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.31D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.99D-06 Max=2.57D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.61D-07 Max=4.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.46D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.16D-08 Max=2.01D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=1.98D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033198 -0.000054632 -0.000035612 2 1 -0.000004849 -0.000004658 -0.000004494 3 6 -0.000037828 -0.000065330 -0.000023599 4 1 -0.000002334 -0.000008033 -0.000001727 5 6 -0.000063440 -0.000007699 -0.000025562 6 1 -0.000006282 0.000000138 -0.000001913 7 6 -0.000007282 -0.000015522 -0.000028941 8 1 -0.000002830 0.000002252 -0.000004736 9 6 -0.000102822 0.000062625 -0.000046784 10 6 0.000069881 -0.000019707 0.000019324 11 8 -0.000198731 0.000312754 0.000024331 12 8 0.000200164 0.000005961 0.000048482 13 8 -0.000060243 -0.000088227 -0.000058652 14 8 0.000079917 -0.000082774 0.000050964 15 6 -0.000101322 0.000006001 -0.000053910 16 1 0.000002288 -0.000006304 0.000069215 17 1 -0.000016037 0.000071750 -0.000024170 18 1 0.000032037 -0.000036441 -0.000038092 19 6 0.000183401 -0.000087004 0.000113154 20 1 -0.000018185 0.000002737 0.000021617 21 1 0.000025264 0.000020412 -0.000038493 22 1 0.000062429 -0.000008298 0.000039599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312754 RMS 0.000071963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt208 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 23 Maximum DWI gradient std dev = 0.122677591 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 137 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 24.27398 # OF POINTS ALONG THE PATH = 208 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490501 1.902427 0.005050 2 1 0 1.674050 2.978919 -0.105395 3 6 0 0.241615 1.429191 -0.610017 4 1 0 0.175248 1.572694 -1.698944 5 6 0 -0.748612 0.862594 0.088596 6 1 0 -0.715043 0.711110 1.173264 7 6 0 2.361071 1.114378 0.640609 8 1 0 3.291661 1.488138 1.078002 9 6 0 -1.976491 0.387606 -0.581103 10 6 0 2.154187 -0.341321 0.842375 11 8 0 -2.228444 0.304147 -1.762073 12 8 0 1.933466 -0.933134 1.871404 13 8 0 -2.883722 0.015165 0.387143 14 8 0 2.280551 -0.983690 -0.368222 15 6 0 -4.154228 -0.518551 -0.072246 16 1 0 -4.482719 -0.013962 -0.988350 17 1 0 -4.025743 -1.591759 -0.242459 18 1 0 -4.825149 -0.315642 0.769268 19 6 0 2.067429 -2.421608 -0.380698 20 1 0 2.657400 -2.751613 -1.242251 21 1 0 2.415393 -2.879003 0.552611 22 1 0 0.997264 -2.596833 -0.528283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097599 0.000000 3 C 1.470366 2.169832 0.000000 4 H 2.177662 2.600630 1.100345 0.000000 5 C 2.470195 3.222695 1.337776 2.133790 0.000000 6 H 2.765572 3.533511 2.147307 3.128023 1.095710 7 C 1.335233 2.122507 2.480981 3.234407 3.168319 8 H 2.137063 2.497904 3.486498 4.174999 4.206428 9 C 3.828615 4.501961 2.450659 2.698885 1.477091 10 C 2.485155 3.486086 2.983637 3.746727 3.231693 11 O 4.416761 5.012829 2.948584 2.718627 2.434490 12 O 3.423433 4.390807 3.821045 4.702966 3.687354 13 O 4.779287 5.458912 3.572329 4.016834 2.316454 14 O 3.015490 4.017362 3.168236 3.569065 3.576769 15 C 6.142481 6.797222 4.838009 5.075806 3.678539 16 H 6.351279 6.902373 4.954307 4.971828 3.983932 17 H 6.534489 7.307362 5.241334 5.457420 4.107680 18 H 6.737307 7.338853 5.533441 5.887432 4.297640 19 C 4.379375 5.421829 4.267884 4.612220 4.351586 20 H 4.957570 5.924392 4.869791 5.006924 5.141456 21 H 4.900747 5.941197 4.963623 5.468580 4.921970 22 H 4.557529 5.632574 4.097140 4.408074 3.923807 6 7 8 9 10 6 H 0.000000 7 C 3.147828 0.000000 8 H 4.082466 1.094078 0.000000 9 C 2.184883 4.564562 5.631805 0.000000 10 C 3.074017 1.484106 2.167092 4.429462 0.000000 11 O 3.327493 5.243377 6.319765 1.210427 5.138797 12 O 3.194610 2.426933 2.887341 4.800720 1.207419 13 O 2.409460 5.364734 6.386102 1.378144 5.070981 14 O 3.771221 2.329402 3.037078 4.477520 1.376281 15 C 3.858932 6.754535 7.796867 2.413005 6.376836 16 H 4.403826 7.124894 8.183343 2.570658 6.892550 17 H 4.274133 6.992452 8.048217 2.869146 6.397812 18 H 4.255633 7.328252 8.320550 3.230002 6.979767 19 C 4.468877 3.692220 4.348870 4.927995 2.414752 20 H 5.403567 4.310321 4.874562 5.636024 3.226205 21 H 4.803514 3.994720 4.485065 5.589695 2.567494 22 H 4.095088 4.123029 4.952919 4.213418 2.881755 11 12 13 14 15 11 O 0.000000 12 O 5.661670 0.000000 13 O 2.265398 5.129093 0.000000 14 O 4.892074 2.266924 5.313945 0.000000 15 C 2.690908 6.403879 1.452610 6.458354 0.000000 16 H 2.404494 7.084525 2.109412 6.860522 1.096249 17 H 3.022245 6.357230 2.069497 6.336791 1.094191 18 H 3.678953 6.875673 2.006138 7.227112 1.095196 19 C 5.271855 2.702862 5.571475 1.453680 6.513507 20 H 5.786136 3.677743 6.404220 2.007859 7.263178 21 H 6.087317 2.399558 6.040216 2.111475 7.008715 22 H 4.510335 3.066409 4.766823 2.067529 5.573607 16 17 18 19 20 16 H 0.000000 17 H 1.804057 0.000000 18 H 1.815899 1.814143 0.000000 19 C 7.005029 6.150976 7.298297 0.000000 20 H 7.651177 6.856330 8.122113 1.095100 0.000000 21 H 7.626727 6.616447 7.683958 1.096063 1.815579 22 H 6.075615 5.130543 6.386546 1.094412 1.813770 21 22 21 H 0.000000 22 H 1.805281 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4355839 0.4791975 0.4321058 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.0529489587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000125 -0.000110 0.000040 Rot= 1.000000 0.000017 0.000003 -0.000024 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) = -0.223912964214 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=1.59D-02 Max=1.71D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.12D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.31D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.98D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.60D-07 Max=4.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.46D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.15D-08 Max=2.01D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=1.98D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030172 -0.000051195 -0.000033989 2 1 -0.000004399 -0.000004402 -0.000004301 3 6 -0.000035345 -0.000060811 -0.000022185 4 1 -0.000002132 -0.000007643 -0.000001509 5 6 -0.000059230 -0.000004508 -0.000024188 6 1 -0.000005900 0.000000529 -0.000001812 7 6 -0.000006562 -0.000015182 -0.000027806 8 1 -0.000002647 0.000001957 -0.000004559 9 6 -0.000096704 0.000059576 -0.000044180 10 6 0.000064184 -0.000018570 0.000017204 11 8 -0.000184467 0.000293150 0.000028064 12 8 0.000181818 0.000006663 0.000044263 13 8 -0.000055550 -0.000083110 -0.000057338 14 8 0.000075014 -0.000079894 0.000048468 15 6 -0.000096936 0.000000805 -0.000052031 16 1 0.000004438 -0.000010863 0.000072584 17 1 -0.000016173 0.000076334 -0.000021290 18 1 0.000034862 -0.000036785 -0.000042928 19 6 0.000169930 -0.000084208 0.000106908 20 1 -0.000020457 0.000003107 0.000024002 21 1 0.000021640 0.000021565 -0.000041681 22 1 0.000064786 -0.000006514 0.000038304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293150 RMS 0.000067844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt209 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 23 Maximum DWI gradient std dev = 0.139442281 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 138 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 24.45116 # OF POINTS ALONG THE PATH = 209 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488912 1.899917 0.003242 2 1 0 1.671440 2.976603 -0.108002 3 6 0 0.239984 1.426210 -0.611237 4 1 0 0.174070 1.568169 -1.700455 5 6 0 -0.751555 0.862400 0.087759 6 1 0 -0.718500 0.711525 1.172482 7 6 0 2.360804 1.113681 0.639129 8 1 0 3.290988 1.489674 1.075669 9 6 0 -1.980781 0.390872 -0.581981 10 6 0 2.157427 -0.342124 0.843098 11 8 0 -2.235714 0.315206 -1.762842 12 8 0 1.940196 -0.933052 1.873376 13 8 0 -2.885728 0.012060 0.385958 14 8 0 2.283625 -0.986138 -0.366674 15 6 0 -4.157542 -0.517795 -0.074317 16 1 0 -4.492188 0.000275 -0.980582 17 1 0 -4.028175 -1.587989 -0.261977 18 1 0 -4.823842 -0.329179 0.774186 19 6 0 2.076469 -2.424958 -0.375540 20 1 0 2.657069 -2.752556 -1.244368 21 1 0 2.438570 -2.879798 0.553595 22 1 0 1.005421 -2.605810 -0.509193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097699 0.000000 3 C 1.470308 2.169339 0.000000 4 H 2.177487 2.600329 1.100406 0.000000 5 C 2.470481 3.221658 1.337769 2.133682 0.000000 6 H 2.766237 3.532991 2.147352 3.127985 1.095664 7 C 1.335183 2.122240 2.481727 3.234504 3.170793 8 H 2.136792 2.496993 3.486877 4.174711 4.208514 9 C 3.828639 4.499931 2.450424 2.698221 1.477121 10 C 2.485763 3.486362 2.986416 3.748678 3.237837 11 O 4.416243 5.008730 2.947813 2.716775 2.434517 12 O 3.424438 4.391297 3.824937 4.706122 3.695620 13 O 4.779953 5.458964 3.572715 4.017083 2.316613 14 O 3.016243 4.018084 3.171072 3.571229 3.582725 15 C 6.142783 6.796247 4.837940 5.075276 3.678580 16 H 6.352174 6.900017 4.956123 4.974985 3.984589 17 H 6.532540 7.303754 5.236846 5.448800 4.106454 18 H 6.738998 7.341331 5.535623 5.890917 4.298205 19 C 4.381010 5.423328 4.273140 4.617314 4.361088 20 H 4.956474 5.923348 4.868802 5.004195 5.144044 21 H 4.904123 5.943369 4.973160 5.476597 4.939428 22 H 4.560475 5.636299 4.105300 4.419542 3.933420 6 7 8 9 10 6 H 0.000000 7 C 3.150921 0.000000 8 H 4.085448 1.094158 0.000000 9 C 2.185020 4.567594 5.634423 0.000000 10 C 3.080523 1.484026 2.166687 4.437668 0.000000 11 O 3.327932 5.247380 6.323050 1.210433 5.150018 12 O 3.203834 2.426807 2.886274 4.812028 1.207418 13 O 2.409305 5.366913 6.388338 1.378163 5.076203 14 O 3.776746 2.329557 3.037232 4.486387 1.376309 15 C 3.859112 6.757185 7.799551 2.412817 6.383677 16 H 4.402532 7.129280 8.186838 2.572667 6.903653 17 H 4.277778 6.995003 8.051798 2.865330 6.405860 18 H 4.253886 7.329340 8.321634 3.231201 6.981621 19 C 4.477248 3.692204 4.348035 4.942954 2.414504 20 H 5.406985 4.310815 4.876571 5.641768 3.227590 21 H 4.821588 3.995152 4.482350 5.614042 2.569561 22 H 4.099346 4.121931 4.950615 4.231170 2.877513 11 12 13 14 15 11 O 0.000000 12 O 5.676131 0.000000 13 O 2.265338 5.137625 0.000000 14 O 4.905834 2.266844 5.318370 0.000000 15 C 2.690433 6.414698 1.452621 6.464785 0.000000 16 H 2.408898 7.098715 2.109096 6.874702 1.096222 17 H 3.014576 6.372608 2.070063 6.341294 1.094197 18 H 3.681053 6.879324 2.005855 7.228364 1.095212 19 C 5.294151 2.702217 5.580532 1.453683 6.526170 20 H 5.798216 3.680330 6.404971 2.007496 7.266505 21 H 6.117423 2.404167 6.061278 2.111126 7.034345 22 H 4.539706 3.057541 4.774471 2.068200 5.586153 16 17 18 19 20 16 H 0.000000 17 H 1.803963 0.000000 18 H 1.815970 1.814200 0.000000 19 C 7.028164 6.162799 7.302633 0.000000 20 H 7.665477 6.856661 8.118580 1.095116 0.000000 21 H 7.660543 6.644751 7.700451 1.096033 1.815656 22 H 6.102261 5.141417 6.388303 1.094402 1.813824 21 22 21 H 0.000000 22 H 1.805132 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4362881 0.4778621 0.4309394 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 407.9044954722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\IRC Conrotation.chk" B after Tr= 0.000128 -0.000114 0.000040 Rot= 1.000000 0.000016 0.000002 -0.000025 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) = -0.223939402443 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=1.59D-02 Max=1.71D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.12D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.31D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.98D-06 Max=2.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.60D-07 Max=4.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.46D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=2.15D-08 Max=2.00D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.34D-09 Max=1.97D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027243 -0.000047709 -0.000032337 2 1 -0.000003960 -0.000004141 -0.000004104 3 6 -0.000032927 -0.000056247 -0.000020739 4 1 -0.000001955 -0.000007207 -0.000001292 5 6 -0.000054917 -0.000001829 -0.000022861 6 1 -0.000005493 0.000000831 -0.000001722 7 6 -0.000005860 -0.000014752 -0.000026643 8 1 -0.000002464 0.000001678 -0.000004379 9 6 -0.000090630 0.000056333 -0.000041684 10 6 0.000058610 -0.000017389 0.000015128 11 8 -0.000170465 0.000273700 0.000031504 12 8 0.000163999 0.000007296 0.000040227 13 8 -0.000050878 -0.000078206 -0.000056011 14 8 0.000070009 -0.000076903 0.000045984 15 6 -0.000093000 -0.000004058 -0.000050172 16 1 0.000006764 -0.000015752 0.000076108 17 1 -0.000016471 0.000081277 -0.000018085 18 1 0.000037842 -0.000036911 -0.000048164 19 6 0.000156577 -0.000081541 0.000100687 20 1 -0.000022651 0.000003507 0.000026609 21 1 0.000017821 0.000022713 -0.000044888 22 1 0.000067295 -0.000004690 0.000036836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273700 RMS 0.000063923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt210 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 25 Maximum DWI gradient std dev = 0.158846936 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 139 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 24.62835 # OF POINTS ALONG THE PATH = 210 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001441 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.150585 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07335 -24.62835 2 -0.07333 -24.45116 3 -0.07330 -24.27398 4 -0.07327 -24.09679 5 -0.07324 -23.91960 6 -0.07320 -23.74241 7 -0.07317 -23.56522 8 -0.07313 -23.38803 9 -0.07309 -23.21084 10 -0.07305 -23.03365 11 -0.07301 -22.85646 12 -0.07296 -22.67927 13 -0.07291 -22.50208 14 -0.07286 -22.32489 15 -0.07281 -22.14770 16 -0.07276 -21.97051 17 -0.07270 -21.79332 18 -0.07264 -21.61613 19 -0.07258 -21.43894 20 -0.07252 -21.26175 21 -0.07246 -21.08456 22 -0.07239 -20.90737 23 -0.07232 -20.73018 24 -0.07225 -20.55299 25 -0.07217 -20.37580 26 -0.07210 -20.19861 27 -0.07202 -20.02142 28 -0.07194 -19.84423 29 -0.07185 -19.66704 30 -0.07177 -19.48984 31 -0.07168 -19.31265 32 -0.07159 -19.13546 33 -0.07150 -18.95827 34 -0.07140 -18.78108 35 -0.07130 -18.60389 36 -0.07120 -18.42670 37 -0.07110 -18.24951 38 -0.07099 -18.07232 39 -0.07088 -17.89513 40 -0.07077 -17.71794 41 -0.07066 -17.54075 42 -0.07054 -17.36356 43 -0.07042 -17.18637 44 -0.07030 -17.00917 45 -0.07018 -16.83198 46 -0.07005 -16.65479 47 -0.06992 -16.47760 48 -0.06979 -16.30041 49 -0.06965 -16.12322 50 -0.06951 -15.94603 51 -0.06937 -15.76884 52 -0.06923 -15.59165 53 -0.06908 -15.41446 54 -0.06894 -15.23727 55 -0.06878 -15.06008 56 -0.06863 -14.88289 57 -0.06847 -14.70570 58 -0.06831 -14.52851 59 -0.06815 -14.35132 60 -0.06798 -14.17413 61 -0.06782 -13.99694 62 -0.06764 -13.81975 63 -0.06747 -13.64256 64 -0.06729 -13.46537 65 -0.06711 -13.28818 66 -0.06693 -13.11099 67 -0.06674 -12.93380 68 -0.06655 -12.75662 69 -0.06636 -12.57943 70 -0.06616 -12.40224 71 -0.06596 -12.22506 72 -0.06576 -12.04787 73 -0.06555 -11.87069 74 -0.06533 -11.69350 75 -0.06512 -11.51632 76 -0.06489 -11.33914 77 -0.06467 -11.16196 78 -0.06443 -10.98477 79 -0.06419 -10.80759 80 -0.06395 -10.63041 81 -0.06370 -10.45323 82 -0.06344 -10.27605 83 -0.06317 -10.09888 84 -0.06290 -9.92170 85 -0.06262 -9.74452 86 -0.06232 -9.56734 87 -0.06202 -9.39016 88 -0.06171 -9.21298 89 -0.06139 -9.03581 90 -0.06105 -8.85863 91 -0.06070 -8.68145 92 -0.06034 -8.50427 93 -0.05996 -8.32710 94 -0.05957 -8.14992 95 -0.05917 -7.97274 96 -0.05874 -7.79557 97 -0.05830 -7.61839 98 -0.05784 -7.44122 99 -0.05736 -7.26404 100 -0.05686 -7.08687 101 -0.05633 -6.90970 102 -0.05578 -6.73252 103 -0.05520 -6.55535 104 -0.05459 -6.37818 105 -0.05395 -6.20101 106 -0.05327 -6.02384 107 -0.05256 -5.84666 108 -0.05182 -5.66949 109 -0.05103 -5.49232 110 -0.05019 -5.31515 111 -0.04931 -5.13798 112 -0.04837 -4.96082 113 -0.04738 -4.78365 114 -0.04633 -4.60648 115 -0.04522 -4.42932 116 -0.04403 -4.25215 117 -0.04277 -4.07498 118 -0.04143 -3.89782 119 -0.04001 -3.72065 120 -0.03849 -3.54348 121 -0.03689 -3.36631 122 -0.03518 -3.18914 123 -0.03338 -3.01197 124 -0.03147 -2.83480 125 -0.02947 -2.65763 126 -0.02736 -2.48045 127 -0.02516 -2.30328 128 -0.02287 -2.12611 129 -0.02050 -1.94894 130 -0.01807 -1.77177 131 -0.01560 -1.59460 132 -0.01312 -1.41743 133 -0.01067 -1.24026 134 -0.00830 -1.06308 135 -0.00608 -0.88591 136 -0.00408 -0.70873 137 -0.00239 -0.53156 138 -0.00110 -0.35438 139 -0.00028 -0.17722 140 0.00000 0.00000 141 -0.00029 0.17722 142 -0.00113 0.35438 143 -0.00250 0.53155 144 -0.00435 0.70873 145 -0.00659 0.88590 146 -0.00915 1.06308 147 -0.01196 1.24026 148 -0.01494 1.41743 149 -0.01802 1.59461 150 -0.02114 1.77179 151 -0.02424 1.94896 152 -0.02725 2.12613 153 -0.03012 2.30329 154 -0.03281 2.48043 155 -0.03526 2.65754 156 -0.03747 2.83460 157 -0.03942 3.01161 158 -0.04113 3.18856 159 -0.04264 3.36551 160 -0.04399 3.54251 161 -0.04521 3.71956 162 -0.04631 3.89667 163 -0.04732 4.07381 164 -0.04824 4.25096 165 -0.04907 4.42812 166 -0.04983 4.60529 167 -0.05051 4.78245 168 -0.05111 4.95960 169 -0.05165 5.13673 170 -0.05213 5.31386 171 -0.05254 5.49095 172 -0.05290 5.66802 173 -0.05321 5.84507 174 -0.05348 6.02209 175 -0.05372 6.19910 176 -0.05393 6.37612 177 -0.05412 6.55316 178 -0.05428 6.73022 179 -0.05443 6.90730 180 -0.05457 7.08440 181 -0.05469 7.26150 182 -0.05480 7.43861 183 -0.05490 7.61572 184 -0.05500 7.79282 185 -0.05508 7.96992 186 -0.05516 8.14702 187 -0.05523 8.32413 188 -0.05530 8.50124 189 -0.05536 8.67836 190 -0.05542 8.85549 191 -0.05548 9.03263 192 -0.05553 9.20978 193 -0.05558 9.38693 194 -0.05563 9.56409 195 -0.05568 9.74126 196 -0.05572 9.91843 197 -0.05576 10.09561 198 -0.05581 10.27278 199 -0.05585 10.44997 200 -0.05589 10.62715 201 -0.05593 10.80434 202 -0.05596 10.98153 203 -0.05600 11.15872 204 -0.05603 11.33591 205 -0.05607 11.51310 206 -0.05610 11.69029 207 -0.05613 11.86748 208 -0.05616 12.04467 209 -0.05619 12.22187 210 -0.05622 12.39906 211 -0.05624 12.57625 -------------------------------------------------------------------------- Total number of points: 210 Total number of gradient calculations: 211 Total number of Hessian calculations: 211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488912 1.899917 0.003242 2 1 0 1.671440 2.976603 -0.108002 3 6 0 0.239984 1.426210 -0.611237 4 1 0 0.174070 1.568169 -1.700455 5 6 0 -0.751555 0.862400 0.087759 6 1 0 -0.718500 0.711525 1.172482 7 6 0 2.360804 1.113681 0.639129 8 1 0 3.290988 1.489674 1.075669 9 6 0 -1.980781 0.390872 -0.581981 10 6 0 2.157427 -0.342124 0.843098 11 8 0 -2.235714 0.315206 -1.762842 12 8 0 1.940196 -0.933052 1.873376 13 8 0 -2.885728 0.012060 0.385958 14 8 0 2.283625 -0.986138 -0.366674 15 6 0 -4.157542 -0.517795 -0.074317 16 1 0 -4.492188 0.000275 -0.980582 17 1 0 -4.028175 -1.587989 -0.261977 18 1 0 -4.823842 -0.329179 0.774186 19 6 0 2.076469 -2.424958 -0.375540 20 1 0 2.657069 -2.752556 -1.244368 21 1 0 2.438570 -2.879798 0.553595 22 1 0 1.005421 -2.605810 -0.509193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097699 0.000000 3 C 1.470308 2.169339 0.000000 4 H 2.177487 2.600329 1.100406 0.000000 5 C 2.470481 3.221658 1.337769 2.133682 0.000000 6 H 2.766237 3.532991 2.147352 3.127985 1.095664 7 C 1.335183 2.122240 2.481727 3.234504 3.170793 8 H 2.136792 2.496993 3.486877 4.174711 4.208514 9 C 3.828639 4.499931 2.450424 2.698221 1.477121 10 C 2.485763 3.486362 2.986416 3.748678 3.237837 11 O 4.416243 5.008730 2.947813 2.716775 2.434517 12 O 3.424438 4.391297 3.824937 4.706122 3.695620 13 O 4.779953 5.458964 3.572715 4.017083 2.316613 14 O 3.016243 4.018084 3.171072 3.571229 3.582725 15 C 6.142783 6.796247 4.837940 5.075276 3.678580 16 H 6.352174 6.900017 4.956123 4.974985 3.984589 17 H 6.532540 7.303754 5.236846 5.448800 4.106454 18 H 6.738998 7.341331 5.535623 5.890917 4.298205 19 C 4.381010 5.423328 4.273140 4.617314 4.361088 20 H 4.956474 5.923348 4.868802 5.004195 5.144044 21 H 4.904123 5.943369 4.973160 5.476597 4.939428 22 H 4.560475 5.636299 4.105300 4.419542 3.933420 6 7 8 9 10 6 H 0.000000 7 C 3.150921 0.000000 8 H 4.085448 1.094158 0.000000 9 C 2.185020 4.567594 5.634423 0.000000 10 C 3.080523 1.484026 2.166687 4.437668 0.000000 11 O 3.327932 5.247380 6.323050 1.210433 5.150018 12 O 3.203834 2.426807 2.886274 4.812028 1.207418 13 O 2.409305 5.366913 6.388338 1.378163 5.076203 14 O 3.776746 2.329557 3.037232 4.486387 1.376309 15 C 3.859112 6.757185 7.799551 2.412817 6.383677 16 H 4.402532 7.129280 8.186838 2.572667 6.903653 17 H 4.277778 6.995003 8.051798 2.865330 6.405860 18 H 4.253886 7.329340 8.321634 3.231201 6.981621 19 C 4.477248 3.692204 4.348035 4.942954 2.414504 20 H 5.406985 4.310815 4.876571 5.641768 3.227590 21 H 4.821588 3.995152 4.482350 5.614042 2.569561 22 H 4.099346 4.121931 4.950615 4.231170 2.877513 11 12 13 14 15 11 O 0.000000 12 O 5.676131 0.000000 13 O 2.265338 5.137625 0.000000 14 O 4.905834 2.266844 5.318370 0.000000 15 C 2.690433 6.414698 1.452621 6.464785 0.000000 16 H 2.408898 7.098715 2.109096 6.874702 1.096222 17 H 3.014576 6.372608 2.070063 6.341294 1.094197 18 H 3.681053 6.879324 2.005855 7.228364 1.095212 19 C 5.294151 2.702217 5.580532 1.453683 6.526170 20 H 5.798216 3.680330 6.404971 2.007496 7.266505 21 H 6.117423 2.404167 6.061278 2.111126 7.034345 22 H 4.539706 3.057541 4.774471 2.068200 5.586153 16 17 18 19 20 16 H 0.000000 17 H 1.803963 0.000000 18 H 1.815970 1.814200 0.000000 19 C 7.028164 6.162799 7.302633 0.000000 20 H 7.665477 6.856661 8.118580 1.095116 0.000000 21 H 7.660543 6.644751 7.700451 1.096033 1.815656 22 H 6.102261 5.141417 6.388303 1.094402 1.813824 21 22 21 H 0.000000 22 H 1.805132 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4362881 0.4778621 0.4309394 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18674 -1.18176 -1.12587 -1.12241 -1.08375 Alpha occ. eigenvalues -- -1.02281 -0.96599 -0.93559 -0.86897 -0.81462 Alpha occ. eigenvalues -- -0.75144 -0.70758 -0.67609 -0.64037 -0.63357 Alpha occ. eigenvalues -- -0.61889 -0.61443 -0.60770 -0.58508 -0.55462 Alpha occ. eigenvalues -- -0.53771 -0.53287 -0.52437 -0.52068 -0.49417 Alpha occ. eigenvalues -- -0.48098 -0.47444 -0.43517 -0.41974 -0.41819 Alpha occ. eigenvalues -- -0.41417 -0.40832 -0.39928 Alpha virt. eigenvalues -- -0.03012 -0.00287 0.02319 0.04391 0.04528 Alpha virt. eigenvalues -- 0.04825 0.10039 0.10765 0.12361 0.12616 Alpha virt. eigenvalues -- 0.13427 0.15830 0.16266 0.17072 0.17254 Alpha virt. eigenvalues -- 0.18126 0.18471 0.18955 0.19036 0.19085 Alpha virt. eigenvalues -- 0.19204 0.19314 0.20582 0.20616 0.20886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.071282 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.832812 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.030929 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.823017 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.320431 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.793981 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.281974 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.805873 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.365028 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.366837 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.515289 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.499023 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.425803 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.424473 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.180795 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843613 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854326 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843310 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.183306 0.000000 0.000000 0.000000 20 H 0.000000 0.842659 0.000000 0.000000 21 H 0.000000 0.000000 0.843016 0.000000 22 H 0.000000 0.000000 0.000000 0.852222 Mulliken charges: 1 1 C -0.071282 2 H 0.167188 3 C -0.030929 4 H 0.176983 5 C -0.320431 6 H 0.206019 7 C -0.281974 8 H 0.194127 9 C 0.634972 10 C 0.633163 11 O -0.515289 12 O -0.499023 13 O -0.425803 14 O -0.424473 15 C -0.180795 16 H 0.156387 17 H 0.145674 18 H 0.156690 19 C -0.183306 20 H 0.157341 21 H 0.156984 22 H 0.147778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095906 3 C 0.146054 5 C -0.114412 7 C -0.087846 9 C 0.634972 10 C 0.633163 11 O -0.515289 12 O -0.499023 13 O -0.425803 14 O -0.424473 15 C 0.277956 19 C 0.278797 APT charges: 1 1 C -0.071282 2 H 0.167188 3 C -0.030929 4 H 0.176983 5 C -0.320431 6 H 0.206019 7 C -0.281974 8 H 0.194127 9 C 0.634972 10 C 0.633163 11 O -0.515289 12 O -0.499023 13 O -0.425803 14 O -0.424473 15 C -0.180795 16 H 0.156387 17 H 0.145674 18 H 0.156690 19 C -0.183306 20 H 0.157341 21 H 0.156984 22 H 0.147778 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095906 3 C 0.146054 5 C -0.114412 7 C -0.087846 9 C 0.634972 10 C 0.633163 11 O -0.515289 12 O -0.499023 13 O -0.425803 14 O -0.424473 15 C 0.277956 19 C 0.278797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4439 Y= 0.8179 Z= -0.4774 Tot= 1.0459 N-N= 4.079044954722D+02 E-N=-7.314793527689D+02 KE=-3.926076175568D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.611 9.584 47.225 -1.709 -10.020 72.918 This type of calculation cannot be archived. THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 16 minutes 39.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 11:13:11 2017.